diff --git a/ChangeLog b/ChangeLog index f73c4d20..33ea461c 100644 --- a/ChangeLog +++ b/ChangeLog @@ -3,6 +3,15 @@ -Name -changes +-------------- +September 09, 2024 +Name: Shashikant Kumar +Changes: (utils/mdanalysis) +1. Python post processing for MD analysis +1. Included plotting +2. Simplified the inter-diffusion + + -------------- September 05, 2024 Name: Shashikant Kumar diff --git a/utils/mdanalysis/README.md b/utils/mdanalysis/README.md new file mode 100644 index 00000000..6e344f4a --- /dev/null +++ b/utils/mdanalysis/README.md @@ -0,0 +1,49 @@ +# `mdanalysis` – Post processing of MD + +## Overview + +`mdanalysis.py` is a Python script that provides a set of tools for processing MD trajectory files generated by [**SPARC**](https://github.com/SPARC-X/SPARC/) and calculating various quantities such as total internal energy, total pressure, self-diffusion coefficient, inter-diffusion coefficient, shear viscosity, and pair-correlation funcions. + +## Requirements + +To use `mdanalysis.py`, you need the following: + +- Python 3.6 or later +- Numpy + + +## Usage +```shell +$ python mdanalysis.py carbon.mdanalysis.inpt +``` +To use the `mdanalysis.py` one needs an input file `carbon.mdanalysis.inpt` which contains the following variables. + * `SYSTEM_NAME:` - Name of the system. This will determine the names of the file (e.g. C2.out, C2.aimd, C2.out_01 etc) + * `N_FOLDERS:` - Number of folders used to run the simulation (Each folder will be considered a MD trajectory with an indepedent starting point) + * `FOLDER_PATH_SIMULATIONS:` - Location of the folders + * `N_SIMULATIONS_FOLDER:` -Number of simulation run within each folder (If it has 3 simulations, C2.out, C2.out_01, C2.out_02 files are expected.) + * `N_EQUIL:` - Number of MD steps for equilibriation + * `PCF_FLAG:` - Flag to do a pair correlation function calculation + * `RANGE_PCF:` - Maximum radial distance to be considered + * `SIZE_HIST_PCF:` - Total number of spherical shells to be considered + * `SELF_DIFFUSION_FLAG:` - Flag to do self-diffusion coefficient calculation using integration of VACF + * `BLOCK_LENGTH_SELF_DIFFUSION:` - Block length for self diffuison calculation + * `INTER_DIFFUSION_FLAG:` - Flag to do inter-diffusion coefficient calculation using integration of VACF + * `BLOCK_LENGTH_INTER_DIFFUSION:` - Block length for inter diffuison calculation + * `VISCOSITY_FLAG:` - Flag to do shear viscosity calculation using integration of VACF + * `BLOCK_LENGTH_VISCOSITY:` - Block length for viscosity calculation + * `INTERNAL_ENERGY_FLAG:` - Flag to get the mean and error bar of total internal energy (ha/atom) + * `PRESSURE_FLAG:` - Flag to get the mean and error bar of total pressure (GPa) + +An output file named `carbon.mdanalysis.out` will be written with all the values. +## Usage + * The inter-diffusion coefficient has only been implemented for binary systems. + * The error bar has been calculated using the re-blocking method (https://web.ornl.gov/~kentpr/thesis/pkthnode31.html). The data for the standard deviation, block-size is also written in a text file. Please check these files to ensure that the standard deviations have reached close to limiting values + * For diffusion coefficients and viscosity, velocity autocorrelation function (VACF) and stress autocorrelation function (SACF) has also been written in files `vacf.txt` and `sacf.txt`. Check these files to make sure that they have decayes to zero for the specified block length. + * The block length for diffusion coefficients and viscosity calculation needs to be tuned by the user such that the corresponding auto-correlation functions have decayed to zero. + +## Example + +Explore an example of how to use `mdanalysis` to calculate for a dummy carbon system in the `example/` directory. + + + diff --git a/utils/mdanalysis/example/D_t_0.png b/utils/mdanalysis/example/D_t_0.png new file mode 100644 index 00000000..68b194c1 Binary files /dev/null and b/utils/mdanalysis/example/D_t_0.png differ diff --git a/utils/mdanalysis/example/D_t_0.txt b/utils/mdanalysis/example/D_t_0.txt new file mode 100644 index 00000000..760696f4 --- /dev/null +++ b/utils/mdanalysis/example/D_t_0.txt @@ -0,0 +1,101 @@ +t[fs] D_t +0.0000E+00 2.7258E-04 +4.0000E-02 5.4509E-04 +8.0000E-02 8.1743E-04 +1.2000E-01 1.0895E-03 +1.6000E-01 1.3611E-03 +2.0000E-01 1.6321E-03 +2.4000E-01 1.9025E-03 +2.8000E-01 2.1721E-03 +3.2000E-01 2.4408E-03 +3.6000E-01 2.7085E-03 +4.0000E-01 2.9752E-03 +4.4000E-01 3.2406E-03 +4.8000E-01 3.5048E-03 +5.2000E-01 3.7676E-03 +5.6000E-01 4.0290E-03 +6.0000E-01 4.2888E-03 +6.4000E-01 4.5470E-03 +6.8000E-01 4.8035E-03 +7.2000E-01 5.0583E-03 +7.6000E-01 5.3113E-03 +8.0000E-01 5.5625E-03 +8.4000E-01 5.8117E-03 +8.8000E-01 6.0590E-03 +9.2000E-01 6.3044E-03 +9.6000E-01 6.5477E-03 +1.0000E+00 6.7889E-03 +1.0400E+00 7.0281E-03 +1.0800E+00 7.2651E-03 +1.1200E+00 7.5000E-03 +1.1600E+00 7.7328E-03 +1.2000E+00 7.9633E-03 +1.2400E+00 8.1917E-03 +1.2800E+00 8.4180E-03 +1.3200E+00 8.6420E-03 +1.3600E+00 8.8638E-03 +1.4000E+00 9.0834E-03 +1.4400E+00 9.3007E-03 +1.4800E+00 9.5159E-03 +1.5200E+00 9.7288E-03 +1.5600E+00 9.9395E-03 +1.6000E+00 1.0148E-02 +1.6400E+00 1.0354E-02 +1.6800E+00 1.0558E-02 +1.7200E+00 1.0760E-02 +1.7600E+00 1.0960E-02 +1.8000E+00 1.1158E-02 +1.8400E+00 1.1353E-02 +1.8800E+00 1.1547E-02 +1.9200E+00 1.1738E-02 +1.9600E+00 1.1927E-02 +2.0000E+00 1.2114E-02 +2.0400E+00 1.2299E-02 +2.0800E+00 1.2481E-02 +2.1200E+00 1.2662E-02 +2.1600E+00 1.2841E-02 +2.2000E+00 1.3018E-02 +2.2400E+00 1.3193E-02 +2.2800E+00 1.3366E-02 +2.3200E+00 1.3536E-02 +2.3600E+00 1.3705E-02 +2.4000E+00 1.3872E-02 +2.4400E+00 1.4038E-02 +2.4800E+00 1.4201E-02 +2.5200E+00 1.4363E-02 +2.5600E+00 1.4522E-02 +2.6000E+00 1.4680E-02 +2.6400E+00 1.4836E-02 +2.6800E+00 1.4991E-02 +2.7200E+00 1.5143E-02 +2.7600E+00 1.5294E-02 +2.8000E+00 1.5444E-02 +2.8400E+00 1.5591E-02 +2.8800E+00 1.5737E-02 +2.9200E+00 1.5882E-02 +2.9600E+00 1.6024E-02 +3.0000E+00 1.6166E-02 +3.0400E+00 1.6305E-02 +3.0800E+00 1.6443E-02 +3.1200E+00 1.6580E-02 +3.1600E+00 1.6715E-02 +3.2000E+00 1.6849E-02 +3.2400E+00 1.6981E-02 +3.2800E+00 1.7112E-02 +3.3200E+00 1.7241E-02 +3.3600E+00 1.7369E-02 +3.4000E+00 1.7495E-02 +3.4400E+00 1.7621E-02 +3.4800E+00 1.7744E-02 +3.5200E+00 1.7867E-02 +3.5600E+00 1.7988E-02 +3.6000E+00 1.8108E-02 +3.6400E+00 1.8227E-02 +3.6800E+00 1.8344E-02 +3.7200E+00 1.8460E-02 +3.7600E+00 1.8575E-02 +3.8000E+00 1.8689E-02 +3.8400E+00 1.8802E-02 +3.8800E+00 1.8913E-02 +3.9200E+00 1.9023E-02 +3.9600E+00 1.9132E-02 diff --git a/utils/mdanalysis/example/block_error_D.txt b/utils/mdanalysis/example/block_error_D.txt new file mode 100644 index 00000000..2c194d8b --- /dev/null +++ b/utils/mdanalysis/example/block_error_D.txt @@ -0,0 +1,5 @@ +1.000000E+00 1.868896E-02 9.844698E-05 +2.000000E+00 1.868896E-02 1.375621E-04 +4.000000E+00 1.868856E-02 1.910072E-04 +8.000000E+00 1.868856E-02 2.291131E-04 +1.600000E+01 1.866421E-02 2.360276E-04 diff --git a/utils/mdanalysis/example/block_error_IEN.txt b/utils/mdanalysis/example/block_error_IEN.txt new file mode 100644 index 00000000..81a021ff --- /dev/null +++ b/utils/mdanalysis/example/block_error_IEN.txt @@ -0,0 +1,9 @@ +block-length mean std-dev +1.000E+00 -5.879E+01 2.572E-01 +2.000E+00 -5.879E+01 2.536E-01 +4.000E+00 -5.879E+01 2.730E-01 +8.000E+00 -5.878E+01 3.229E-01 +1.600E+01 -5.877E+01 3.948E-01 +3.200E+01 -5.874E+01 4.953E-01 +6.400E+01 -5.874E+01 6.371E-01 +1.280E+02 -5.863E+01 6.983E-01 diff --git a/utils/mdanalysis/example/block_error_pressure.txt b/utils/mdanalysis/example/block_error_pressure.txt new file mode 100644 index 00000000..b44e5a84 --- /dev/null +++ b/utils/mdanalysis/example/block_error_pressure.txt @@ -0,0 +1,9 @@ +block-length mean std-dev +1.000E+00 3.293282E+04 1.714E+01 +2.000E+00 3.293282E+04 2.413E+01 +4.000E+00 3.293075E+04 3.382E+01 +8.000E+00 3.292659E+04 4.689E+01 +1.600E+01 3.291819E+04 6.301E+01 +3.200E+01 3.290485E+04 7.374E+01 +6.400E+01 3.290485E+04 8.589E+01 +1.280E+02 3.293060E+04 1.058E+02 diff --git a/utils/mdanalysis/example/block_error_viscosity.txt b/utils/mdanalysis/example/block_error_viscosity.txt new file mode 100644 index 00000000..6ca86d96 --- /dev/null +++ b/utils/mdanalysis/example/block_error_viscosity.txt @@ -0,0 +1,3 @@ +1.000000E+00 1.383397E-02 2.736892E-03 +2.000000E+00 1.383397E-02 3.620604E-03 +4.000000E+00 1.274491E-02 3.574479E-03 diff --git a/utils/mdanalysis/example/carbon.MDanalysis.out b/utils/mdanalysis/example/carbon.MDanalysis.out new file mode 100644 index 00000000..bb6c5684 --- /dev/null +++ b/utils/mdanalysis/example/carbon.MDanalysis.out @@ -0,0 +1,56 @@ +*************************************************************************** +* MD analysis (Version 05 Sept 2024) * +* Date: 09/09/2024, 07:07:25 * +*************************************************************************** +Inputs: + +SYSTEM_NAME: carbon # Name of the system. This will determine the names of the file (e.g. C2.out, C2.aimd, C2.out_01 etc) +N_FOLDERS: 1 # Number of folders used to run the simulation (Each folder will be considered a MD trajectory with an indepedent starting point) +FOLDER_PATH_SIMULATIONS: ./ # Location of the folders +N_SIMULATIONS_FOLDER: 1 # Number of simulation run within each folder (If it has 3 simulations, C2.out, C2.out_01, C2.out_02 files are expected.) + + +N_EQUIL: 10 # Number of MD steps for equilibriation + + +PCF_FLAG: 1 # Flag to do a pair correlation function calculation +RANGE_PCF: 10 # Maximum radial distance to be considered +SIZE_HIST_PCF: 100 # Total number of spherical shells to be considered + +SELF_DIFFUSION_FLAG: 1 # Flag to do self-diffusion coefficient calculation using integration of VACF +BLOCK_LENGTH_SELF_DIFFUSION: 100 # Block length + + +INTER_DIFFUSION_FLAG: 0 # Flag to do inter-diffusion coefficient calculation using integration of VACF +BLOCK_LENGTH_INTER_DIFFUSION: 100 # Block length + +VISCOSITY_FLAG: 1 # Flag to do shear viscosity calculation using integration of VACF +BLOCK_LENGTH_VISCOSITY: 100 # Block length + +INTERNAL_ENERGY_FLAG: 1 # Flag to get the mean and error bar of total internal energy (ha/atom) +PRESSURE_FLAG: 1 # Flag to get the mean and error bar of total pressure (GPa) + + +*************************************************************************** +Internal energy (UEN + KENIG): +Mean of internal energy [ha/atom]: -5.879440854E+01 +Error bar of internal energy [ha/atom]: 2.536E-01 +*************************************************************************** +Pressure (PRES + PRESIG): +Mean of pressure [GPa]: 3.293282311E+04 +Error bar of pressure [GPa]: 4.689E+01 +*************************************************************************** +Self diffusion coefficient: +Self diffusion coefficients [cm^2/s]: +1.8689E-02, +Self diffusion coefficients error bar[cm^2/s]: +1.3756E-04, +*************************************************************************** +Shear viscosity: +Viscosity [Pa-s]: +1.3834E-02, +Viscosity error bar[Pa-s]: +3.6206E-03, +*************************************************************************** +Pair correlation function: +Pair correlation function written!! diff --git a/utils/mdanalysis/example/carbon.aimd b/utils/mdanalysis/example/carbon.aimd new file mode 100644 index 00000000..beca830b --- /dev/null +++ b/utils/mdanalysis/example/carbon.aimd @@ -0,0 +1,219027 @@ +:Description: + +:Desc_R: Atom positions in Cartesian coordinates. Unit=Bohr +:Desc_V: Atomic velocities in Cartesian coordinates. Unit=Bohr/atu + where atu is the atomic unit of time, hbar/Ha +:Desc_F: Atomic forces in Cartesian coordinates. Unit=Ha/Bohr +:Desc_MDTM: MD time. Unit=second +:Desc_TEL: Electronic temperature. Unit=Kelvin +:Desc_TIO: Ionic temperature. Unit=Kelvin +:Desc_TEN: Total energy. TEN = KEN + FEN. Unit=Ha/atom +:Desc_KEN: Ionic kinetic energy. Unit=Ha/atom +:Desc_KENIG: Kinetic energy: 3/2 N k T of ideal gas at temperature T = TIO. Unit=Ha/atom + where N = number of particles, k = Boltzmann constant +:Desc_FEN: Free energy F = U - TS. FEN = UEN + TSEN. Unit=Ha/atom +:Desc_UEN: Internal energy. Unit=Ha/atom +:Desc_TSEN: Electronic entropic contribution -TS to free energy F = U - TS. Unit=Ha/atom +:Desc_STRESS: Stress, excluding ion-kinetic contribution. Unit=GPa(all periodic),Ha/Bohr**2(surface),Ha/Bohr(wire) +:Desc_STRIO: Ion-kinetic stress in cartesian coordinate. Unit=GPa(all periodic),Ha/Bohr**2(surface),Ha/Bohr(wire) +:Desc_PRESIO: Ion-kinetic pressure in cartesian coordinate. Unit=GPa +:Desc_PRES: Pressure, excluding ion-kinetic contribution. Unit=GPa +:Desc_PRESIG: Pressure N k T/V of ideal gas at temperature T = TIO. Unit=GPa + where N = number of particles, k = Boltzmann constant, V = volume +:Desc_AVGV: Average of the speed of all ions of the same type. Unit=Bohr/atu +:Desc_MAXV: Maximum of the speed of all ions of the same type. Unit=Bohr/atu +:Desc_MIND: Minimum of the distance of all ions of the same type. 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1.4123492675E+00 + -1.4825454438E-01 -1.9367195071E+00 -2.7214466496E+00 + -1.0383224481E+01 3.9379485598E+00 -1.5419436264E+00 + -1.0848783508E+00 7.0961991317E-01 -2.0556956073E-01 + -1.8822022504E+00 -1.8106602546E+00 -3.1335574676E+00 + 9.6674573390E-01 -4.1110458074E+00 3.9127166423E-01 + 2.4178902968E+00 2.0581725963E-02 5.7938826905E+00 + -4.6726788945E-01 2.0282120491E+00 -5.4825427766E-01 + 1.6403326968E-01 -2.8361031496E+00 8.5338437051E-01 + -4.0913326140E-01 6.7520614457E-01 2.5888847610E-01 + -2.6687962329E-01 -6.1937289358E-01 9.1462660393E-02 +:STRIO: + -6.5487512409E+03 -2.3655321570E+02 3.0358999815E+02 + -2.3655321570E+02 -6.3900436944E+03 6.7200071131E+02 + 3.0358999815E+02 6.7200071131E+02 -7.5038029071E+03 +:STRESS: + -2.6776382385E+04 4.9824031853E+02 7.3834362078E+02 + 4.9824031853E+02 -2.7399134153E+04 -1.5013878651E+02 + 7.3834362078E+02 -1.5013878651E+02 -2.6930764966E+04 +:PRESIO: 6.8141992808E+03 +:PRES: 2.7035427168E+04 +:PRESIG: 6.9223611741E+03 +:MIND: +C - C: 8.3957659121E-01 diff --git a/utils/mdanalysis/example/carbon.mdanalysis.inpt b/utils/mdanalysis/example/carbon.mdanalysis.inpt new file mode 100644 index 00000000..5146ce8f --- /dev/null +++ b/utils/mdanalysis/example/carbon.mdanalysis.inpt @@ -0,0 +1,28 @@ + +SYSTEM_NAME: carbon # Name of the system. This will determine the names of the file (e.g. C2.out, C2.aimd, C2.out_01 etc) +N_FOLDERS: 1 # Number of folders used to run the simulation (Each folder will be considered a MD trajectory with an indepedent starting point) +FOLDER_PATH_SIMULATIONS: ./ # Location of the folders +N_SIMULATIONS_FOLDER: 1 # Number of simulation run within each folder (If it has 3 simulations, C2.out, C2.out_01, C2.out_02 files are expected.) + + +N_EQUIL: 10 # Number of MD steps for equilibriation + + +PCF_FLAG: 1 # Flag to do a pair correlation function calculation +RANGE_PCF: 10 # Maximum radial distance to be considered +SIZE_HIST_PCF: 100 # Total number of spherical shells to be considered + +SELF_DIFFUSION_FLAG: 1 # Flag to do self-diffusion coefficient calculation using integration of VACF +BLOCK_LENGTH_SELF_DIFFUSION: 100 # Block length + + +INTER_DIFFUSION_FLAG: 0 # Flag to do inter-diffusion coefficient calculation using integration of VACF +BLOCK_LENGTH_INTER_DIFFUSION: 100 # Block length + +VISCOSITY_FLAG: 1 # Flag to do shear viscosity calculation using integration of VACF +BLOCK_LENGTH_VISCOSITY: 100 # Block length + +INTERNAL_ENERGY_FLAG: 1 # Flag to get the mean and error bar of total internal energy (ha/atom) +PRESSURE_FLAG: 1 # Flag to get the mean and error bar of total pressure (GPa) + + diff --git a/utils/mdanalysis/example/carbon.out b/utils/mdanalysis/example/carbon.out new file mode 100644 index 00000000..4abaaa64 --- /dev/null +++ b/utils/mdanalysis/example/carbon.out @@ -0,0 +1,11664 @@ +*************************************************************************** +* SPARC (version September 05, 2024) * +* Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * +* Distributed under GNU General Public License 3 (GPL) * +* Start time: Sat Sep 7 09:02:02 2024 * +*************************************************************************** + Input parameters +*************************************************************************** +CELL: 9.51484828108689 9.51484828108689 9.51484828108689 +LATVEC: +1.000000000000000 0.000000000000000 0.000000000000000 +0.000000000000000 1.000000000000000 0.000000000000000 +0.000000000000000 0.000000000000000 1.000000000000000 +FD_GRID: 64 64 64 +FD_ORDER: 12 +BC: P P P +SPIN_TYP: 0 +ELEC_TEMP_TYPE: Fermi-Dirac +ELEC_TEMP: 1000000 +EXCHANGE_CORRELATION: LDA_PZ +SQ_FLAG: 1 +SQ_RCUT: 0.9 +SQ_NPL_G: 30 +SQ_GAUSS_MEM: LOW +SQ_TOL_OCC: 1.00E-06 +CALC_STRESS: 1 +TWTIME: 1E+09 +MD_FLAG: 1 +MD_METHOD: NVK_G +MD_TIMESTEP: 0.04 +MD_NSTEP: 1000 +ION_VEL_DSTR: 1 +ION_VEL_DSTR_RAND: 0 +ION_TEMP: 1000000 +RESTART_FLAG: 1 +MAXIT_SCF: 100 +MINIT_SCF: 2 +MAXIT_POISSON: 3000 +TOL_SCF: 1.00E-03 +POISSON_SOLVER: AAR +TOL_POISSON: 1.00E-05 +TOL_LANCZOS: 1.00E-06 +TOL_PSEUDOCHARGE: 1.00E-06 +MIXING_VARIABLE: density +MIXING_PRECOND: kerker +TOL_PRECOND: 2.21E-05 +PRECOND_KERKER_KTF: 1 +PRECOND_KERKER_THRESH: 0.1 +MIXING_PARAMETER: 0.3 +MIXING_HISTORY: 7 +PULAY_FREQUENCY: 1 +PULAY_RESTART: 0 +REFERENCE_CUTOFF: 0.28 +RHO_TRIGGER: 4 +NUM_CHEFSI: 1 +FIX_RAND: 0 +MLFF_FLAG: 1 +MLFF_INITIAL_STEPS_TRAIN: 3 +MLFF_PRINT_FLAG: 1 +MLFF_PRESSURE_TRAIN_FLAG: 0 +MLFF_INTERNAL_ENERGY_FLAG: 0 +MLFF_SPLINE_NGRID_FLAG: 100 +MLFF_RADIAL_BASIS: 8 +MLFF_ANGULAR_BASIS: 6 +MLFF_MAX_STR_STORE: 500 +MLFF_MAX_CONFIG_STORE: 5000 +MLFF_RCUT_SOAP: 10.000000 +MLFF_SIGMA_ATOM_SOAP: 1.000000 +MLFF_REGUL_MIN: 1.00E-14 +MLFF_FACTOR_MULTIPLY_SIGMATOL: 1.001000 +MLFF_IF_SPARSIFY_BEFORE_TRAIN: 1 +MLFF_EXPONENT_SOAP: 4.000000 +MLFF_SCALE_FORCE: 1.000000 +MLFF_SCALE_STRESS: 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 +MLFF_DFT_FQ: 100000000 +VERBOSITY: 1 +PRINT_FORCES: 1 +PRINT_ATOMS: 1 +PRINT_EIGEN: 0 +PRINT_DENSITY: 0 +PRINT_MDOUT: 1 +PRINT_VELS: 1 +PRINT_RESTART: 1 +PRINT_RESTART_FQ: 20 +PRINT_ENERGY_DENSITY: 0 +OUTPUT_FILE: C2 +*************************************************************************** + Cell +*************************************************************************** +Lattice vectors (Bohr): +9.514848281086890 0.000000000000000 0.000000000000000 +0.000000000000000 9.514848281086890 0.000000000000000 +0.000000000000000 0.000000000000000 9.514848281086890 +Volume: 8.6140145881E+02 (Bohr^3) +Density: 8.9235790366E-01 (amu/Bohr^3), 9.9996493950E+00 (g/cc) +*************************************************************************** + Parallelization +*************************************************************************** +NP_DOMAIN_SQ_PARAL: 6 6 10 +NP_DOMAIN_PHI_PARAL: 6 6 10 +WARNING: Default parallelization not used. This could result in degradation of performance. +*************************************************************************** + Initialization +*************************************************************************** +Number of processors : 360 +Mesh spacing : 0.14867 (Bohr) +Number of symmetry adapted k-points: 1 +Output printed to : C2.out +MD output printed to : C2.aimd +Total number of atom types : 1 +Total number of atoms : 64 +Total number of electrons : 384 +Atom type 1 (valence electrons) : C 6 +Pseudopotential : C-6-0.63-lda.psp8 +Atomic mass : 12.0106 +Pseudocharge radii of atom type 1 : 6.39 6.39 6.39 (x, y, z dir) +Number of atoms of type 1 : 64 +Estimated total memory usage : 2.76 GB +Estimated memory per processor : 7.85 MB +=================================================================== + Self Consistent Field (SCF#1) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -6.5078283678E+01 1.484E-01 2.118 +2 -6.5043594568E+01 9.692E-02 2.004 +3 -6.5016540310E+01 6.042E-03 1.993 +4 -6.5016236352E+01 1.379E-03 1.996 +5 -6.5016259731E+01 7.471E-04 1.991 +Total number of SCF: 5 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -6.5016259731E+01 (Ha/atom) +Total free energy : -4.1610406228E+03 (Ha) +Band structure energy : 1.1914558535E+02 (Ha) +Exchange correlation energy : -3.3285755015E+02 (Ha) +Self and correction energy : -3.0681662337E+03 (Ha) +-Entropy*kb*T : -3.0155712185E+03 (Ha) +Fermi level : -2.8747830087E+00 (Ha) +RMS force : 4.5834625397E+00 (Ha/Bohr) +Maximum force : 1.2283059253E+01 (Ha/Bohr) +Time for force calculation : 2.078 (sec) +Pressure : 2.5870879842E+04 (GPa) +Maximum stress : 2.6373078131E+04 (GPa) +Time for stress calculation : 0.157 (sec) +MD step time : 13.894 (sec) +=================================================================== + Self Consistent Field (SCF#2) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -6.5046360781E+01 1.458E-01 2.082 +2 -6.5030890471E+01 1.001E-01 2.081 +3 -6.5017845336E+01 2.842E-03 2.097 +4 -6.5017781876E+01 3.385E-04 2.072 +Total number of SCF: 4 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -6.5017781876E+01 (Ha/atom) +Total free energy : -4.1611380400E+03 (Ha) +Band structure energy : 1.1940967779E+02 (Ha) +Exchange correlation energy : -3.3276720537E+02 (Ha) +Self and correction energy : -3.0681665257E+03 (Ha) +-Entropy*kb*T : -3.0157099159E+03 (Ha) +Fermi level : -2.8741765784E+00 (Ha) +RMS force : 4.6291983341E+00 (Ha/Bohr) +Maximum force : 1.1340037683E+01 (Ha/Bohr) +Time for force calculation : 2.090 (sec) +Pressure : 2.5875101325E+04 (GPa) +Maximum stress : 2.6390195452E+04 (GPa) +Time for stress calculation : 0.164 (sec) +MD step time : 10.719 (sec) +=================================================================== + Self Consistent Field (SCF#3) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -6.5047687163E+01 1.457E-01 2.057 +2 -6.5032249562E+01 1.001E-01 2.056 +3 -6.5019241209E+01 2.853E-03 2.053 +4 -6.5019175830E+01 3.427E-04 2.048 +Total number of SCF: 4 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -6.5019175830E+01 (Ha/atom) +Total free energy : -4.1612272531E+03 (Ha) +Band structure energy : 1.2016399584E+02 (Ha) +Exchange correlation energy : -3.3274226340E+02 (Ha) +Self and correction energy : -3.0681667020E+03 (Ha) +-Entropy*kb*T : -3.0160081781E+03 (Ha) +Fermi level : -2.8730801163E+00 (Ha) +RMS force : 4.6795084657E+00 (Ha/Bohr) +Maximum force : 1.1215857263E+01 (Ha/Bohr) +Time for force calculation : 2.131 (sec) +Pressure : 2.5877236261E+04 (GPa) +Maximum stress : 2.6401224093E+04 (GPa) +Time for stress calculation : 0.158 (sec) +MD step time : 10.664 (sec) +=================================================================== + Self Consistent Field (SCF#4) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -6.5020737927E+01 3.295E-03 2.033 +2 -6.5020753642E+01 2.294E-03 2.076 +3 -6.5020751311E+01 6.081E-05 2.032 +Total number of SCF: 3 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -6.5020751311E+01 (Ha/atom) +Total free energy : -4.1613280839E+03 (Ha) +Band structure energy : 1.2092674333E+02 (Ha) +Exchange correlation energy : -3.3271119724E+02 (Ha) +Self and correction energy : -3.0681667639E+03 (Ha) +-Entropy*kb*T : -3.0163150541E+03 (Ha) +Fermi level : -2.8719595428E+00 (Ha) +RMS force : 4.7304881262E+00 (Ha/Bohr) +Maximum force : 1.1877312822E+01 (Ha/Bohr) +Time for force calculation : 2.148 (sec) +Pressure : 2.5879712724E+04 (GPa) +Maximum stress : 2.6408822683E+04 (GPa) +Time for stress calculation : 0.156 (sec) +MD step time : 8.878 (sec) +==================================================================== + Energy and force calculation (MLFF #5) +==================================================================== +Free energy per atom : -6.5027578225E+01 (Ha/atom) +Total free energy : -4.1617650064E+03 (Ha) +RMS force : 5.1723397566E+00 (Ha/Bohr) +Maximum force : 9.5762924401E+00 (Ha/Bohr) +Pressure : 2.5882056823E+04 (GPa) +Maximum stress : 2.6381247887E+04 (GPa) +Pressure : 2.5882047332E+04 (GPa) +MD step time : 0.047 (sec) +==================================================================== + Energy and force calculation (MLFF #6) +==================================================================== +Free energy per atom : -6.5034421792E+01 (Ha/atom) +Total free energy : -4.1622029947E+03 (Ha) +RMS force : 5.1716972958E+00 (Ha/Bohr) +Maximum force : 9.4044153053E+00 (Ha/Bohr) +Pressure : 2.5882449780E+04 (GPa) +Maximum stress : 2.6370492796E+04 (GPa) +Pressure : 2.5882440289E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #7) +==================================================================== +Free energy per atom : -6.5043214085E+01 (Ha/atom) +Total free energy : -4.1627657014E+03 (Ha) +RMS force : 5.1660399274E+00 (Ha/Bohr) +Maximum force : 9.4021240451E+00 (Ha/Bohr) +Pressure : 2.5882780529E+04 (GPa) +Maximum stress : 2.6358499598E+04 (GPa) +Pressure : 2.5882771039E+04 (GPa) +MD step time : 0.028 (sec) +==================================================================== + Energy and force calculation (MLFF #8) +==================================================================== +Free energy per atom : -6.5053884318E+01 (Ha/atom) +Total free energy : -4.1634485963E+03 (Ha) +RMS force : 5.1547366217E+00 (Ha/Bohr) +Maximum force : 9.5257541151E+00 (Ha/Bohr) +Pressure : 2.5884114055E+04 (GPa) +Maximum stress : 2.6345637954E+04 (GPa) +Pressure : 2.5884104564E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #9) +==================================================================== +Free energy per atom : -6.5066334889E+01 (Ha/atom) +Total free energy : -4.1642454329E+03 (Ha) +RMS force : 5.1377677195E+00 (Ha/Bohr) +Maximum force : 9.6400822228E+00 (Ha/Bohr) +Pressure : 2.5885858550E+04 (GPa) +Maximum stress : 2.6332678593E+04 (GPa) +Pressure : 2.5885849058E+04 (GPa) +MD step time : 0.048 (sec) +==================================================================== + Energy and force calculation (MLFF #10) +==================================================================== +Free energy per atom : -6.5080443999E+01 (Ha/atom) +Total free energy : -4.1651484159E+03 (Ha) +RMS force : 5.1155044654E+00 (Ha/Bohr) +Maximum force : 9.7443958975E+00 (Ha/Bohr) +Pressure : 2.5889011349E+04 (GPa) +Maximum stress : 2.6322178296E+04 (GPa) +Pressure : 2.5889001857E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #11) +==================================================================== +Free energy per atom : -6.5096089504E+01 (Ha/atom) +Total free energy : -4.1661497283E+03 (Ha) +RMS force : 5.0884732127E+00 (Ha/Bohr) +Maximum force : 9.8370627117E+00 (Ha/Bohr) +Pressure : 2.5893854820E+04 (GPa) +Maximum stress : 2.6313950301E+04 (GPa) +Pressure : 2.5893845326E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #12) +==================================================================== +Free energy per atom : -6.5113134576E+01 (Ha/atom) +Total free energy : -4.1672406128E+03 (Ha) +RMS force : 5.0570518928E+00 (Ha/Bohr) +Maximum force : 9.9141827018E+00 (Ha/Bohr) +Pressure : 2.5898969536E+04 (GPa) +Maximum stress : 2.6306034291E+04 (GPa) +Pressure : 2.5898960040E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #13) +==================================================================== +Free energy per atom : -6.5131425199E+01 (Ha/atom) +Total free energy : -4.1684112127E+03 (Ha) +RMS force : 5.0213393344E+00 (Ha/Bohr) +Maximum force : 9.9749908180E+00 (Ha/Bohr) +Pressure : 2.5903852492E+04 (GPa) +Maximum stress : 2.6298435633E+04 (GPa) +Pressure : 2.5903842994E+04 (GPa) +MD step time : 0.045 (sec) +==================================================================== + Energy and force calculation (MLFF #14) +==================================================================== +Free energy per atom : -6.5150805430E+01 (Ha/atom) +Total free energy : -4.1696515475E+03 (Ha) +RMS force : 4.9815996373E+00 (Ha/Bohr) +Maximum force : 1.0020667787E+01 (Ha/Bohr) +Pressure : 2.5911624804E+04 (GPa) +Maximum stress : 2.6293809679E+04 (GPa) +Pressure : 2.5911615303E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #15) +==================================================================== +Free energy per atom : -6.5171130638E+01 (Ha/atom) +Total free energy : -4.1709523609E+03 (Ha) +RMS force : 4.9382019563E+00 (Ha/Bohr) +Maximum force : 1.0047127937E+01 (Ha/Bohr) +Pressure : 2.5922458875E+04 (GPa) +Maximum stress : 2.6292975269E+04 (GPa) +Pressure : 2.5922449370E+04 (GPa) +MD step time : 0.034 (sec) +==================================================================== + Energy and force calculation (MLFF #16) +==================================================================== +Free energy per atom : -6.5192266128E+01 (Ha/atom) +Total free energy : -4.1723050322E+03 (Ha) +RMS force : 4.8912336318E+00 (Ha/Bohr) +Maximum force : 1.0051518478E+01 (Ha/Bohr) +Pressure : 2.5935563912E+04 (GPa) +Maximum stress : 2.6295651257E+04 (GPa) +Pressure : 2.5935554403E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #17) +==================================================================== +Free energy per atom : -6.5214067998E+01 (Ha/atom) +Total free energy : -4.1737003519E+03 (Ha) +RMS force : 4.8406497371E+00 (Ha/Bohr) +Maximum force : 1.0030485696E+01 (Ha/Bohr) +Pressure : 2.5952043575E+04 (GPa) +Maximum stress : 2.6304061717E+04 (GPa) +Pressure : 2.5952034059E+04 (GPa) +MD step time : 0.028 (sec) +==================================================================== + Energy and force calculation (MLFF #18) +==================================================================== +Free energy per atom : -6.5236402610E+01 (Ha/atom) +Total free energy : -4.1751297670E+03 (Ha) +RMS force : 4.7866235818E+00 (Ha/Bohr) +Maximum force : 9.9822509049E+00 (Ha/Bohr) +Pressure : 2.5971511955E+04 (GPa) +Maximum stress : 2.6316415026E+04 (GPa) +Pressure : 2.5971502432E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #19) +==================================================================== +Free energy per atom : -6.5259134984E+01 (Ha/atom) +Total free energy : -4.1765846390E+03 (Ha) +RMS force : 4.7298445179E+00 (Ha/Bohr) +Maximum force : 9.9033534106E+00 (Ha/Bohr) +Pressure : 2.5993394757E+04 (GPa) +Maximum stress : 2.6332757094E+04 (GPa) +Pressure : 2.5993385226E+04 (GPa) +MD step time : 0.029 (sec) +==================================================================== + Energy and force calculation (MLFF #20) +==================================================================== +Free energy per atom : -6.5282132519E+01 (Ha/atom) +Total free energy : -4.1780564812E+03 (Ha) +RMS force : 4.6709722059E+00 (Ha/Bohr) +Maximum force : 9.7908620565E+00 (Ha/Bohr) +Pressure : 2.6018385749E+04 (GPa) +Maximum stress : 2.6353861980E+04 (GPa) +Pressure : 2.6018376209E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #21) +==================================================================== +Free energy per atom : -6.5305258176E+01 (Ha/atom) +Total free energy : -4.1795365233E+03 (Ha) +RMS force : 4.6107289363E+00 (Ha/Bohr) +Maximum force : 9.6397454422E+00 (Ha/Bohr) +Pressure : 2.6046302753E+04 (GPa) +Maximum stress : 2.6380209665E+04 (GPa) +Pressure : 2.6046293202E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #22) +==================================================================== +Free energy per atom : -6.5328384133E+01 (Ha/atom) +Total free energy : -4.1810165845E+03 (Ha) +RMS force : 4.5498703161E+00 (Ha/Bohr) +Maximum force : 9.4463509961E+00 (Ha/Bohr) +Pressure : 2.6077384385E+04 (GPa) +Maximum stress : 2.6411185465E+04 (GPa) +Pressure : 2.6077374823E+04 (GPa) +MD step time : 0.025 (sec) +==================================================================== + Energy and force calculation (MLFF #23) +==================================================================== +Free energy per atom : -6.5351392901E+01 (Ha/atom) +Total free energy : -4.1824891457E+03 (Ha) +RMS force : 4.4892062146E+00 (Ha/Bohr) +Maximum force : 9.2091296772E+00 (Ha/Bohr) +Pressure : 2.6110732094E+04 (GPa) +Maximum stress : 2.6446866545E+04 (GPa) +Pressure : 2.6110722519E+04 (GPa) +MD step time : 0.025 (sec) +==================================================================== + Energy and force calculation (MLFF #24) +==================================================================== +Free energy per atom : -6.5374170735E+01 (Ha/atom) +Total free energy : -4.1839469271E+03 (Ha) +RMS force : 4.4293589421E+00 (Ha/Bohr) +Maximum force : 8.9257414281E+00 (Ha/Bohr) +Pressure : 2.6146271464E+04 (GPa) +Maximum stress : 2.6486100598E+04 (GPa) +Pressure : 2.6146261877E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #25) +==================================================================== +Free energy per atom : -6.5396606049E+01 (Ha/atom) +Total free energy : -4.1853827871E+03 (Ha) +RMS force : 4.3704012886E+00 (Ha/Bohr) +Maximum force : 8.5918200655E+00 (Ha/Bohr) +Pressure : 2.6183434190E+04 (GPa) +Maximum stress : 2.6526757762E+04 (GPa) +Pressure : 2.6183424589E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #26) +==================================================================== +Free energy per atom : -6.5418585450E+01 (Ha/atom) +Total free energy : -4.1867894688E+03 (Ha) +RMS force : 4.3122703515E+00 (Ha/Bohr) +Maximum force : 8.2881201774E+00 (Ha/Bohr) +Pressure : 2.6221852378E+04 (GPa) +Maximum stress : 2.6568467913E+04 (GPa) +Pressure : 2.6221842764E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #27) +==================================================================== +Free energy per atom : -6.5439991158E+01 (Ha/atom) +Total free energy : -4.1881594341E+03 (Ha) +RMS force : 4.2549005552E+00 (Ha/Bohr) +Maximum force : 8.3021272588E+00 (Ha/Bohr) +Pressure : 2.6260921372E+04 (GPa) +Maximum stress : 2.6610615183E+04 (GPa) +Pressure : 2.6260911743E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #28) +==================================================================== +Free energy per atom : -6.5460712282E+01 (Ha/atom) +Total free energy : -4.1894855860E+03 (Ha) +RMS force : 4.1982871416E+00 (Ha/Bohr) +Maximum force : 8.3437246677E+00 (Ha/Bohr) +Pressure : 2.6300509120E+04 (GPa) +Maximum stress : 2.6652706657E+04 (GPa) +Pressure : 2.6300499476E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #29) +==================================================================== +Free energy per atom : -6.5480638951E+01 (Ha/atom) +Total free energy : -4.1907608928E+03 (Ha) +RMS force : 4.1426525473E+00 (Ha/Bohr) +Maximum force : 8.4673916141E+00 (Ha/Bohr) +Pressure : 2.6341244810E+04 (GPa) +Maximum stress : 2.6695296074E+04 (GPa) +Pressure : 2.6341235151E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #30) +==================================================================== +Free energy per atom : -6.5499651755E+01 (Ha/atom) +Total free energy : -4.1919777124E+03 (Ha) +RMS force : 4.0881972357E+00 (Ha/Bohr) +Maximum force : 8.6125238352E+00 (Ha/Bohr) +Pressure : 2.6380892916E+04 (GPa) +Maximum stress : 2.6735745274E+04 (GPa) +Pressure : 2.6380883243E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #31) +==================================================================== +Free energy per atom : -6.5517638131E+01 (Ha/atom) +Total free energy : -4.1931288404E+03 (Ha) +RMS force : 4.0353857214E+00 (Ha/Bohr) +Maximum force : 8.7329279201E+00 (Ha/Bohr) +Pressure : 2.6418276297E+04 (GPa) +Maximum stress : 2.6773905877E+04 (GPa) +Pressure : 2.6418266610E+04 (GPa) +MD step time : 0.025 (sec) +==================================================================== + Energy and force calculation (MLFF #32) +==================================================================== +Free energy per atom : -6.5534483003E+01 (Ha/atom) +Total free energy : -4.1942069122E+03 (Ha) +RMS force : 3.9845398511E+00 (Ha/Bohr) +Maximum force : 8.8254793719E+00 (Ha/Bohr) +Pressure : 2.6453673344E+04 (GPa) +Maximum stress : 2.6808628788E+04 (GPa) +Pressure : 2.6453663644E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #33) +==================================================================== +Free energy per atom : -6.5550073163E+01 (Ha/atom) +Total free energy : -4.1952046824E+03 (Ha) +RMS force : 3.9358673000E+00 (Ha/Bohr) +Maximum force : 8.8909148510E+00 (Ha/Bohr) +Pressure : 2.6484314315E+04 (GPa) +Maximum stress : 2.6836427721E+04 (GPa) +Pressure : 2.6484304604E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #34) +==================================================================== +Free energy per atom : -6.5564291152E+01 (Ha/atom) +Total free energy : -4.1961146337E+03 (Ha) +RMS force : 3.8897000303E+00 (Ha/Bohr) +Maximum force : 8.9287647847E+00 (Ha/Bohr) +Pressure : 2.6511275463E+04 (GPa) +Maximum stress : 2.6858949014E+04 (GPa) +Pressure : 2.6511265742E+04 (GPa) +MD step time : 0.025 (sec) +==================================================================== + Energy and force calculation (MLFF #35) +==================================================================== +Free energy per atom : -6.5577031994E+01 (Ha/atom) +Total free energy : -4.1969300476E+03 (Ha) +RMS force : 3.8464921346E+00 (Ha/Bohr) +Maximum force : 8.9402555475E+00 (Ha/Bohr) +Pressure : 2.6534786022E+04 (GPa) +Maximum stress : 2.6879074449E+04 (GPa) +Pressure : 2.6534776292E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #36) +==================================================================== +Free energy per atom : -6.5588198024E+01 (Ha/atom) +Total free energy : -4.1976446735E+03 (Ha) +RMS force : 3.8075870617E+00 (Ha/Bohr) +Maximum force : 8.9255623353E+00 (Ha/Bohr) +Pressure : 2.6553262177E+04 (GPa) +Maximum stress : 2.6894612141E+04 (GPa) +Pressure : 2.6553252441E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #37) +==================================================================== +Free energy per atom : -6.5597700017E+01 (Ha/atom) +Total free energy : -4.1982528011E+03 (Ha) +RMS force : 3.7753247758E+00 (Ha/Bohr) +Maximum force : 8.8852138878E+00 (Ha/Bohr) +Pressure : 2.6566159297E+04 (GPa) +Maximum stress : 2.6905484565E+04 (GPa) +Pressure : 2.6566149556E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #38) +==================================================================== +Free energy per atom : -6.5605463856E+01 (Ha/atom) +Total free energy : -4.1987496868E+03 (Ha) +RMS force : 3.7514008688E+00 (Ha/Bohr) +Maximum force : 8.8359811144E+00 (Ha/Bohr) +Pressure : 2.6574069097E+04 (GPa) +Maximum stress : 2.6911059047E+04 (GPa) +Pressure : 2.6574059353E+04 (GPa) +MD step time : 0.025 (sec) +==================================================================== + Energy and force calculation (MLFF #39) +==================================================================== +Free energy per atom : -6.5611436168E+01 (Ha/atom) +Total free energy : -4.1991319147E+03 (Ha) +RMS force : 3.7353556594E+00 (Ha/Bohr) +Maximum force : 8.8544032565E+00 (Ha/Bohr) +Pressure : 2.6575861866E+04 (GPa) +Maximum stress : 2.6909742514E+04 (GPa) +Pressure : 2.6575852122E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #40) +==================================================================== +Free energy per atom : -6.5615584132E+01 (Ha/atom) +Total free energy : -4.1993973844E+03 (Ha) +RMS force : 3.7266793050E+00 (Ha/Bohr) +Maximum force : 8.8479955906E+00 (Ha/Bohr) +Pressure : 2.6572541070E+04 (GPa) +Maximum stress : 2.6904056968E+04 (GPa) +Pressure : 2.6572531326E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #41) +==================================================================== +Free energy per atom : -6.5617912078E+01 (Ha/atom) +Total free energy : -4.1995463730E+03 (Ha) +RMS force : 3.7264533487E+00 (Ha/Bohr) +Maximum force : 8.8180099677E+00 (Ha/Bohr) +Pressure : 2.6562910659E+04 (GPa) +Maximum stress : 2.6893089028E+04 (GPa) +Pressure : 2.6562900919E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #42) +==================================================================== +Free energy per atom : -6.5618464057E+01 (Ha/atom) +Total free energy : -4.1995816996E+03 (Ha) +RMS force : 3.7335935019E+00 (Ha/Bohr) +Maximum force : 8.7662442315E+00 (Ha/Bohr) +Pressure : 2.6548565319E+04 (GPa) +Maximum stress : 2.6879481034E+04 (GPa) +Pressure : 2.6548555584E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #43) +==================================================================== +Free energy per atom : -6.5617319304E+01 (Ha/atom) +Total free energy : -4.1995084354E+03 (Ha) +RMS force : 3.7468610996E+00 (Ha/Bohr) +Maximum force : 8.6933343736E+00 (Ha/Bohr) +Pressure : 2.6529281283E+04 (GPa) +Maximum stress : 2.6863276522E+04 (GPa) +Pressure : 2.6529271555E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #44) +==================================================================== +Free energy per atom : -6.5614587345E+01 (Ha/atom) +Total free energy : -4.1993335901E+03 (Ha) +RMS force : 3.7664573841E+00 (Ha/Bohr) +Maximum force : 8.6013534244E+00 (Ha/Bohr) +Pressure : 2.6504436168E+04 (GPa) +Maximum stress : 2.6844574678E+04 (GPa) +Pressure : 2.6504426449E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #45) +==================================================================== +Free energy per atom : -6.5610398804E+01 (Ha/atom) +Total free energy : -4.1990655235E+03 (Ha) +RMS force : 3.7941533688E+00 (Ha/Bohr) +Maximum force : 8.7342084135E+00 (Ha/Bohr) +Pressure : 2.6474959626E+04 (GPa) +Maximum stress : 2.6824623742E+04 (GPa) +Pressure : 2.6474949918E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #46) +==================================================================== +Free energy per atom : -6.5604914114E+01 (Ha/atom) +Total free energy : -4.1987145033E+03 (Ha) +RMS force : 3.8315417613E+00 (Ha/Bohr) +Maximum force : 8.8719532914E+00 (Ha/Bohr) +Pressure : 2.6441644936E+04 (GPa) +Maximum stress : 2.6801678720E+04 (GPa) +Pressure : 2.6441635240E+04 (GPa) +MD step time : 0.026 (sec) +=================================================================== + Self Consistent Field (SCF#47) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -6.5269373427E+01 1.377E-01 2.042 +2 -6.5258766208E+01 9.168E-02 2.039 +3 -6.5239644499E+01 8.546E-03 2.037 +4 -6.5239342622E+01 2.738E-03 2.076 +5 -6.5239323466E+01 8.683E-04 2.036 +Total number of SCF: 5 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -6.5239323466E+01 (Ha/atom) +Total free energy : -4.1753167018E+03 (Ha) +Band structure energy : 1.5499084336E+02 (Ha) +Exchange correlation energy : -3.3136838889E+02 (Ha) +Self and correction energy : -3.0677280982E+03 (Ha) +-Entropy*kb*T : -3.0286425138E+03 (Ha) +Fermi level : -2.8336528891E+00 (Ha) +RMS force : 4.5084955240E+00 (Ha/Bohr) +Maximum force : 3.3086211555E+01 (Ha/Bohr) +Time for force calculation : 2.064 (sec) +Pressure : 2.5778117174E+04 (GPa) +Maximum stress : 2.6423766937E+04 (GPa) +Time for stress calculation : 0.154 (sec) +MD step time : 12.695 (sec) +==================================================================== + Energy and force calculation (MLFF #48) +==================================================================== +Free energy per atom : -6.5315367033E+01 (Ha/atom) +Total free energy : -4.1801834901E+03 (Ha) +RMS force : 3.5285712160E+00 (Ha/Bohr) +Maximum force : 1.0533264642E+01 (Ha/Bohr) +Pressure : 2.5767263180E+04 (GPa) +Maximum stress : 2.6395654227E+04 (GPa) +Pressure : 2.5767253732E+04 (GPa) +MD step time : 0.025 (sec) +==================================================================== + Energy and force calculation (MLFF #49) +==================================================================== +Free energy per atom : -6.5308185381E+01 (Ha/atom) +Total free energy : -4.1797238644E+03 (Ha) +RMS force : 3.5639477430E+00 (Ha/Bohr) +Maximum force : 1.0273927295E+01 (Ha/Bohr) +Pressure : 2.5761098128E+04 (GPa) +Maximum stress : 2.6366385309E+04 (GPa) +Pressure : 2.5761088682E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #50) +==================================================================== +Free energy per atom : -6.5301965426E+01 (Ha/atom) +Total free energy : -4.1793257873E+03 (Ha) +RMS force : 3.5937400127E+00 (Ha/Bohr) +Maximum force : 9.9818530407E+00 (Ha/Bohr) +Pressure : 2.5762061547E+04 (GPa) +Maximum stress : 2.6337615833E+04 (GPa) +Pressure : 2.5762052100E+04 (GPa) +MD step time : 0.024 (sec) +==================================================================== + Energy and force calculation (MLFF #51) +==================================================================== +Free energy per atom : -6.5296676755E+01 (Ha/atom) +Total free energy : -4.1789873123E+03 (Ha) +RMS force : 3.6168694156E+00 (Ha/Bohr) +Maximum force : 9.6648409706E+00 (Ha/Bohr) +Pressure : 2.5767559926E+04 (GPa) +Maximum stress : 2.6307881737E+04 (GPa) +Pressure : 2.5767550478E+04 (GPa) +MD step time : 0.025 (sec) +==================================================================== + Energy and force calculation (MLFF #52) +==================================================================== +Free energy per atom : -6.5292228256E+01 (Ha/atom) +Total free energy : -4.1787026084E+03 (Ha) +RMS force : 3.6325880227E+00 (Ha/Bohr) +Maximum force : 9.3273474939E+00 (Ha/Bohr) +Pressure : 2.5774715235E+04 (GPa) +Maximum stress : 2.6274870112E+04 (GPa) +Pressure : 2.5774705784E+04 (GPa) +MD step time : 0.025 (sec) +==================================================================== + Energy and force calculation (MLFF #53) +==================================================================== +Free energy per atom : -6.5288481682E+01 (Ha/atom) +Total free energy : -4.1784628276E+03 (Ha) +RMS force : 3.6407657222E+00 (Ha/Bohr) +Maximum force : 8.9766697003E+00 (Ha/Bohr) +Pressure : 2.5782143133E+04 (GPa) +Maximum stress : 2.6236126185E+04 (GPa) +Pressure : 2.5782133679E+04 (GPa) +MD step time : 0.025 (sec) +==================================================================== + Energy and force calculation (MLFF #54) +==================================================================== +Free energy per atom : -6.5285268320E+01 (Ha/atom) +Total free energy : -4.1782571725E+03 (Ha) +RMS force : 3.6420689668E+00 (Ha/Bohr) +Maximum force : 8.6818974953E+00 (Ha/Bohr) +Pressure : 2.5789074086E+04 (GPa) +Maximum stress : 2.6194629452E+04 (GPa) +Pressure : 2.5789064630E+04 (GPa) +MD step time : 0.025 (sec) +==================================================================== + Energy and force calculation (MLFF #55) +==================================================================== +Free energy per atom : -6.5282387230E+01 (Ha/atom) +Total free energy : -4.1780727827E+03 (Ha) +RMS force : 3.6383844465E+00 (Ha/Bohr) +Maximum force : 8.7915655639E+00 (Ha/Bohr) +Pressure : 2.5794803895E+04 (GPa) +Maximum stress : 2.6151370215E+04 (GPa) +Pressure : 2.5794794437E+04 (GPa) +MD step time : 0.025 (sec) +==================================================================== + Energy and force calculation (MLFF #56) +==================================================================== +Free energy per atom : -6.5279611572E+01 (Ha/atom) +Total free energy : -4.1778951406E+03 (Ha) +RMS force : 3.6316533370E+00 (Ha/Bohr) +Maximum force : 8.8781904611E+00 (Ha/Bohr) +Pressure : 2.5798932515E+04 (GPa) +Maximum stress : 2.6106137671E+04 (GPa) +Pressure : 2.5798923055E+04 (GPa) +MD step time : 0.024 (sec) +=================================================================== + Self Consistent Field (SCF#57) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -6.5201702586E+01 1.410E-01 2.052 +2 -6.5214346931E+01 9.700E-02 2.050 +3 -6.5210258109E+01 6.416E-03 2.046 +4 -6.5210156920E+01 3.197E-03 2.046 +5 -6.5210165103E+01 4.273E-04 2.044 +Total number of SCF: 5 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -6.5210165103E+01 (Ha/atom) +Total free energy : -4.1734505666E+03 (Ha) +Band structure energy : 1.5132313121E+02 (Ha) +Exchange correlation energy : -3.3151492157E+02 (Ha) +Self and correction energy : -3.0677381388E+03 (Ha) +-Entropy*kb*T : -3.0272929386E+03 (Ha) +Fermi level : -2.8377346240E+00 (Ha) +RMS force : 4.6504207056E+00 (Ha/Bohr) +Maximum force : 3.1337648947E+01 (Ha/Bohr) +Time for force calculation : 2.108 (sec) +Pressure : 2.5791442627E+04 (GPa) +Maximum stress : 2.6546004340E+04 (GPa) +Time for stress calculation : 0.150 (sec) +MD step time : 12.728 (sec) +==================================================================== + Energy and force calculation (MLFF #58) +==================================================================== +Free energy per atom : -6.5275609129E+01 (Ha/atom) +Total free energy : -4.1776389842E+03 (Ha) +RMS force : 3.7786400157E+00 (Ha/Bohr) +Maximum force : 9.2418133349E+00 (Ha/Bohr) +Pressure : 2.5888050704E+04 (GPa) +Maximum stress : 2.6460775101E+04 (GPa) +Pressure : 2.5888041212E+04 (GPa) +MD step time : 0.025 (sec) +==================================================================== + Energy and force calculation (MLFF #59) +==================================================================== +Free energy per atom : -6.5271514256E+01 (Ha/atom) +Total free energy : -4.1773769124E+03 (Ha) +RMS force : 3.7792841057E+00 (Ha/Bohr) +Maximum force : 9.2499243710E+00 (Ha/Bohr) +Pressure : 2.5889540644E+04 (GPa) +Maximum stress : 2.6432658796E+04 (GPa) +Pressure : 2.5889531151E+04 (GPa) +MD step time : 0.025 (sec) +==================================================================== + Energy and force calculation (MLFF #60) +==================================================================== +Free energy per atom : -6.5266669974E+01 (Ha/atom) +Total free energy : -4.1770668783E+03 (Ha) +RMS force : 3.7848234764E+00 (Ha/Bohr) +Maximum force : 9.2345234774E+00 (Ha/Bohr) +Pressure : 2.5885458837E+04 (GPa) +Maximum stress : 2.6398381698E+04 (GPa) +Pressure : 2.5885449346E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #61) +==================================================================== +Free energy per atom : -6.5261054201E+01 (Ha/atom) +Total free energy : -4.1767074688E+03 (Ha) +RMS force : 3.7961580749E+00 (Ha/Bohr) +Maximum force : 9.1953457779E+00 (Ha/Bohr) +Pressure : 2.5878247442E+04 (GPa) +Maximum stress : 2.6361239074E+04 (GPa) +Pressure : 2.5878237953E+04 (GPa) +MD step time : 0.025 (sec) +==================================================================== + Energy and force calculation (MLFF #62) +==================================================================== +Free energy per atom : -6.5254705089E+01 (Ha/atom) +Total free energy : -4.1763011257E+03 (Ha) +RMS force : 3.8135564731E+00 (Ha/Bohr) +Maximum force : 9.1321033139E+00 (Ha/Bohr) +Pressure : 2.5867434524E+04 (GPa) +Maximum stress : 2.6320137144E+04 (GPa) +Pressure : 2.5867425039E+04 (GPa) +MD step time : 0.025 (sec) +==================================================================== + Energy and force calculation (MLFF #63) +==================================================================== +Free energy per atom : -6.5247718739E+01 (Ha/atom) +Total free energy : -4.1758539993E+03 (Ha) +RMS force : 3.8370615776E+00 (Ha/Bohr) +Maximum force : 9.0454421966E+00 (Ha/Bohr) +Pressure : 2.5854354184E+04 (GPa) +Maximum stress : 2.6279020651E+04 (GPa) +Pressure : 2.5854344704E+04 (GPa) +MD step time : 0.025 (sec) +==================================================================== + Energy and force calculation (MLFF #64) +==================================================================== +Free energy per atom : -6.5240248162E+01 (Ha/atom) +Total free energy : -4.1753758823E+03 (Ha) +RMS force : 3.8666196277E+00 (Ha/Bohr) +Maximum force : 8.9365995329E+00 (Ha/Bohr) +Pressure : 2.5839470678E+04 (GPa) +Maximum stress : 2.6237273261E+04 (GPa) +Pressure : 2.5839461203E+04 (GPa) +MD step time : 0.025 (sec) +==================================================================== + Energy and force calculation (MLFF #65) +==================================================================== +Free energy per atom : -6.5232485672E+01 (Ha/atom) +Total free energy : -4.1748790830E+03 (Ha) +RMS force : 3.9016614916E+00 (Ha/Bohr) +Maximum force : 8.8056571992E+00 (Ha/Bohr) +Pressure : 2.5824223596E+04 (GPa) +Maximum stress : 2.6195771226E+04 (GPa) +Pressure : 2.5824214127E+04 (GPa) +MD step time : 0.025 (sec) +==================================================================== + Energy and force calculation (MLFF #66) +==================================================================== +Free energy per atom : -6.5224652502E+01 (Ha/atom) +Total free energy : -4.1743777601E+03 (Ha) +RMS force : 3.9413208812E+00 (Ha/Bohr) +Maximum force : 8.8229317865E+00 (Ha/Bohr) +Pressure : 2.5810869028E+04 (GPa) +Maximum stress : 2.6157540950E+04 (GPa) +Pressure : 2.5810859564E+04 (GPa) +MD step time : 0.025 (sec) +==================================================================== + Energy and force calculation (MLFF #67) +==================================================================== +Free energy per atom : -6.5216980727E+01 (Ha/atom) +Total free energy : -4.1738867665E+03 (Ha) +RMS force : 3.9847439981E+00 (Ha/Bohr) +Maximum force : 8.8732209013E+00 (Ha/Bohr) +Pressure : 2.5800195212E+04 (GPa) +Maximum stress : 2.6121459228E+04 (GPa) +Pressure : 2.5800185752E+04 (GPa) +MD step time : 0.025 (sec) +=================================================================== + Self Consistent Field (SCF#68) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -6.5167546218E+01 1.424E-01 2.049 +2 -6.5180780280E+01 9.773E-02 2.048 +3 -6.5176149785E+01 6.572E-03 2.085 +4 -6.5176075404E+01 3.299E-03 2.044 +5 -6.5176079638E+01 3.800E-04 2.043 +Total number of SCF: 5 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -6.5176079638E+01 (Ha/atom) +Total free energy : -4.1712690968E+03 (Ha) +Band structure energy : 1.4446824146E+02 (Ha) +Exchange correlation energy : -3.3175557884E+02 (Ha) +Self and correction energy : -3.0679353406E+03 (Ha) +-Entropy*kb*T : -3.0247523637E+03 (Ha) +Fermi level : -2.8463291963E+00 (Ha) +RMS force : 4.7098503903E+00 (Ha/Bohr) +Maximum force : 2.7759056553E+01 (Ha/Bohr) +Time for force calculation : 2.142 (sec) +Pressure : 2.5796437034E+04 (GPa) +Maximum stress : 2.6114782797E+04 (GPa) +Time for stress calculation : 0.179 (sec) +MD step time : 12.877 (sec) +==================================================================== + Energy and force calculation (MLFF #69) +==================================================================== +Free energy per atom : -6.5182909067E+01 (Ha/atom) +Total free energy : -4.1717061803E+03 (Ha) +RMS force : 4.1755709351E+00 (Ha/Bohr) +Maximum force : 9.0049695475E+00 (Ha/Bohr) +Pressure : 2.5799730536E+04 (GPa) +Maximum stress : 2.6045340990E+04 (GPa) +Pressure : 2.5799721076E+04 (GPa) +MD step time : 0.025 (sec) +==================================================================== + Energy and force calculation (MLFF #70) +==================================================================== +Free energy per atom : -6.5176659290E+01 (Ha/atom) +Total free energy : -4.1713061946E+03 (Ha) +RMS force : 4.2307975744E+00 (Ha/Bohr) +Maximum force : 8.8686455305E+00 (Ha/Bohr) +Pressure : 2.5806678982E+04 (GPa) +Maximum stress : 2.6029933298E+04 (GPa) +Pressure : 2.5806669520E+04 (GPa) +MD step time : 0.025 (sec) +==================================================================== + Energy and force calculation (MLFF #71) +==================================================================== +Free energy per atom : -6.5171516984E+01 (Ha/atom) +Total free energy : -4.1709770870E+03 (Ha) +RMS force : 4.2862718030E+00 (Ha/Bohr) +Maximum force : 8.8790159728E+00 (Ha/Bohr) +Pressure : 2.5815510167E+04 (GPa) +Maximum stress : 2.6017131005E+04 (GPa) +Pressure : 2.5815500701E+04 (GPa) +MD step time : 0.025 (sec) +==================================================================== + Energy and force calculation (MLFF #72) +==================================================================== +Free energy per atom : -6.5167615453E+01 (Ha/atom) +Total free energy : -4.1707273890E+03 (Ha) +RMS force : 4.3412546136E+00 (Ha/Bohr) +Maximum force : 9.0233734569E+00 (Ha/Bohr) +Pressure : 2.5826485283E+04 (GPa) +Maximum stress : 2.6005669219E+04 (GPa) +Pressure : 2.5826475813E+04 (GPa) +MD step time : 0.025 (sec) +==================================================================== + Energy and force calculation (MLFF #73) +==================================================================== +Free energy per atom : -6.5165048868E+01 (Ha/atom) +Total free energy : -4.1705631275E+03 (Ha) +RMS force : 4.3940065508E+00 (Ha/Bohr) +Maximum force : 9.1630213206E+00 (Ha/Bohr) +Pressure : 2.5841866775E+04 (GPa) +Maximum stress : 2.5998995232E+04 (GPa) +Pressure : 2.5841857300E+04 (GPa) +MD step time : 0.025 (sec) +==================================================================== + Energy and force calculation (MLFF #74) +==================================================================== +Free energy per atom : -6.5163858196E+01 (Ha/atom) +Total free energy : -4.1704869246E+03 (Ha) +RMS force : 4.4419767392E+00 (Ha/Bohr) +Maximum force : 9.2957540172E+00 (Ha/Bohr) +Pressure : 2.5860953842E+04 (GPa) +Maximum stress : 2.5996348368E+04 (GPa) +Pressure : 2.5860944359E+04 (GPa) +MD step time : 0.025 (sec) +==================================================================== + Energy and force calculation (MLFF #75) +==================================================================== +Free energy per atom : -6.5164020554E+01 (Ha/atom) +Total free energy : -4.1704973155E+03 (Ha) +RMS force : 4.4831778323E+00 (Ha/Bohr) +Maximum force : 9.4176714294E+00 (Ha/Bohr) +Pressure : 2.5882929035E+04 (GPa) +Maximum stress : 2.5997287300E+04 (GPa) +Pressure : 2.5882919544E+04 (GPa) +MD step time : 0.025 (sec) +==================================================================== + Energy and force calculation (MLFF #76) +==================================================================== +Free energy per atom : -6.5165479954E+01 (Ha/atom) +Total free energy : -4.1705907171E+03 (Ha) +RMS force : 4.5168733046E+00 (Ha/Bohr) +Maximum force : 9.5240533667E+00 (Ha/Bohr) +Pressure : 2.5906991109E+04 (GPa) +Maximum stress : 2.6012802093E+04 (GPa) +Pressure : 2.5906981610E+04 (GPa) +MD step time : 0.025 (sec) +=================================================================== + Self Consistent Field (SCF#77) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -6.5185649850E+01 1.360E-01 2.078 +2 -6.5195587420E+01 9.375E-02 2.069 +3 -6.5191808390E+01 5.753E-03 2.065 +4 -6.5191753616E+01 2.870E-03 2.064 +5 -6.5191753899E+01 3.201E-04 2.099 +Total number of SCF: 5 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -6.5191753899E+01 (Ha/atom) +Total free energy : -4.1722722495E+03 (Ha) +Band structure energy : 1.4028855221E+02 (Ha) +Exchange correlation energy : -3.3184237804E+02 (Ha) +Self and correction energy : -3.0681578988E+03 (Ha) +-Entropy*kb*T : -3.0229569942E+03 (Ha) +Fermi level : -2.8541186785E+00 (Ha) +RMS force : 4.4605585477E+00 (Ha/Bohr) +Maximum force : 1.6868442063E+01 (Ha/Bohr) +Time for force calculation : 2.168 (sec) +Pressure : 2.5752070903E+04 (GPa) +Maximum stress : 2.5849079257E+04 (GPa) +Time for stress calculation : 0.153 (sec) +MD step time : 12.912 (sec) +==================================================================== + Energy and force calculation (MLFF #78) +==================================================================== +Free energy per atom : -6.5167911255E+01 (Ha/atom) +Total free energy : -4.1707463203E+03 (Ha) +RMS force : 4.5204392837E+00 (Ha/Bohr) +Maximum force : 9.5231785216E+00 (Ha/Bohr) +Pressure : 2.5810730358E+04 (GPa) +Maximum stress : 2.5836830755E+04 (GPa) +Pressure : 2.5810720893E+04 (GPa) +MD step time : 0.036 (sec) +==================================================================== + Energy and force calculation (MLFF #79) +==================================================================== +Free energy per atom : -6.5171733388E+01 (Ha/atom) +Total free energy : -4.1709909368E+03 (Ha) +RMS force : 4.5328521322E+00 (Ha/Bohr) +Maximum force : 9.6939560123E+00 (Ha/Bohr) +Pressure : 2.5828889588E+04 (GPa) +Maximum stress : 2.5852363704E+04 (GPa) +Pressure : 2.5828880118E+04 (GPa) +MD step time : 0.025 (sec) +=================================================================== + Self Consistent Field (SCF#80) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -6.5205546421E+01 6.342E-02 1.995 +2 -6.5204226717E+01 4.382E-02 1.994 +3 -6.5202935703E+01 1.223E-03 1.991 +4 -6.5202935137E+01 2.097E-04 1.990 +Total number of SCF: 4 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -6.5202935137E+01 (Ha/atom) +Total free energy : -4.1729878488E+03 (Ha) +Band structure energy : 1.3949353216E+02 (Ha) +Exchange correlation energy : -3.3184000237E+02 (Ha) +Self and correction energy : -3.0681612293E+03 (Ha) +-Entropy*kb*T : -3.0225593677E+03 (Ha) +Fermi level : -2.8562957320E+00 (Ha) +RMS force : 4.3464352792E+00 (Ha/Bohr) +Maximum force : 1.6540343358E+01 (Ha/Bohr) +Time for force calculation : 2.111 (sec) +Pressure : 2.5732985913E+04 (GPa) +Maximum stress : 2.5826540375E+04 (GPa) +Time for stress calculation : 0.155 (sec) +MD step time : 10.453 (sec) +==================================================================== + Energy and force calculation (MLFF #81) +==================================================================== +Free energy per atom : -6.5179923287E+01 (Ha/atom) +Total free energy : -4.1715150904E+03 (Ha) +RMS force : 4.4946703250E+00 (Ha/Bohr) +Maximum force : 9.9713370348E+00 (Ha/Bohr) +Pressure : 2.5787967352E+04 (GPa) +Maximum stress : 2.5847903672E+04 (GPa) +Pressure : 2.5787957897E+04 (GPa) +MD step time : 0.025 (sec) +==================================================================== + Energy and force calculation (MLFF #82) +==================================================================== +Free energy per atom : -6.5184863237E+01 (Ha/atom) +Total free energy : -4.1718312472E+03 (Ha) +RMS force : 4.4899762211E+00 (Ha/Bohr) +Maximum force : 1.0053420702E+01 (Ha/Bohr) +Pressure : 2.5795810982E+04 (GPa) +Maximum stress : 2.5876987265E+04 (GPa) +Pressure : 2.5795801523E+04 (GPa) +MD step time : 0.025 (sec) +==================================================================== + Energy and force calculation (MLFF #83) +==================================================================== +Free energy per atom : -6.5189939601E+01 (Ha/atom) +Total free energy : -4.1721561345E+03 (Ha) +RMS force : 4.4807287193E+00 (Ha/Bohr) +Maximum force : 1.0082904504E+01 (Ha/Bohr) +Pressure : 2.5798514019E+04 (GPa) +Maximum stress : 2.5903422948E+04 (GPa) +Pressure : 2.5798504560E+04 (GPa) +MD step time : 0.025 (sec) +=================================================================== + Self Consistent Field (SCF#84) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -6.5221061354E+01 8.186E-02 1.990 +2 -6.5219539993E+01 5.658E-02 1.990 +3 -6.5217620469E+01 1.862E-03 1.984 +4 -6.5217605638E+01 5.875E-04 1.984 +Total number of SCF: 4 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -6.5217605638E+01 (Ha/atom) +Total free energy : -4.1739267608E+03 (Ha) +Band structure energy : 1.3837537641E+02 (Ha) +Exchange correlation energy : -3.3182084840E+02 (Ha) +Self and correction energy : -3.0681657132E+03 (Ha) +-Entropy*kb*T : -3.0220386883E+03 (Ha) +Fermi level : -2.8591540470E+00 (Ha) +RMS force : 4.1750140774E+00 (Ha/Bohr) +Maximum force : 1.4179463807E+01 (Ha/Bohr) +Time for force calculation : 2.125 (sec) +Pressure : 2.5709481207E+04 (GPa) +Maximum stress : 2.5807003539E+04 (GPa) +Time for stress calculation : 0.153 (sec) +MD step time : 10.468 (sec) +==================================================================== + Energy and force calculation (MLFF #85) +==================================================================== +Free energy per atom : -6.5198079053E+01 (Ha/atom) +Total free energy : -4.1726770594E+03 (Ha) +RMS force : 4.4000074594E+00 (Ha/Bohr) +Maximum force : 9.8402006812E+00 (Ha/Bohr) +Pressure : 2.5743190818E+04 (GPa) +Maximum stress : 2.5911474360E+04 (GPa) +Pressure : 2.5743181379E+04 (GPa) +MD step time : 0.025 (sec) +==================================================================== + Energy and force calculation (MLFF #86) +==================================================================== +Free energy per atom : -6.5201683171E+01 (Ha/atom) +Total free energy : -4.1729077229E+03 (Ha) +RMS force : 4.3802834351E+00 (Ha/Bohr) +Maximum force : 9.7308285671E+00 (Ha/Bohr) +Pressure : 2.5724871287E+04 (GPa) +Maximum stress : 2.5919992841E+04 (GPa) +Pressure : 2.5724861855E+04 (GPa) +MD step time : 0.025 (sec) +=================================================================== + Self Consistent Field (SCF#87) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -6.5224805753E+01 6.349E-02 2.052 +2 -6.5223480181E+01 4.388E-02 2.051 +3 -6.5222197693E+01 1.206E-03 2.047 +4 -6.5222193684E+01 1.997E-04 2.046 +Total number of SCF: 4 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -6.5222193684E+01 (Ha/atom) +Total free energy : -4.1742203958E+03 (Ha) +Band structure energy : 1.3743476067E+02 (Ha) +Exchange correlation energy : -3.3185705281E+02 (Ha) +Self and correction energy : -3.0681659338E+03 (Ha) +-Entropy*kb*T : -3.0216263138E+03 (Ha) +Fermi level : -2.8611889639E+00 (Ha) +RMS force : 4.0571351629E+00 (Ha/Bohr) +Maximum force : 1.1777427267E+01 (Ha/Bohr) +Time for force calculation : 2.072 (sec) +Pressure : 2.5697252927E+04 (GPa) +Maximum stress : 2.5819435271E+04 (GPa) +Time for stress calculation : 0.155 (sec) +MD step time : 10.646 (sec) +==================================================================== + Energy and force calculation (MLFF #88) +==================================================================== +Free energy per atom : -6.5205159656E+01 (Ha/atom) +Total free energy : -4.1731302180E+03 (Ha) +RMS force : 4.2725638286E+00 (Ha/Bohr) +Maximum force : 9.6621719795E+00 (Ha/Bohr) +Pressure : 2.5681063369E+04 (GPa) +Maximum stress : 2.5912060892E+04 (GPa) +Pressure : 2.5681053953E+04 (GPa) +MD step time : 0.032 (sec) +==================================================================== + Energy and force calculation (MLFF #89) +==================================================================== +Free energy per atom : -6.5205679865E+01 (Ha/atom) +Total free energy : -4.1731635114E+03 (Ha) +RMS force : 4.2406330519E+00 (Ha/Bohr) +Maximum force : 9.6123833052E+00 (Ha/Bohr) +Pressure : 2.5646884512E+04 (GPa) +Maximum stress : 2.5908355721E+04 (GPa) +Pressure : 2.5646875108E+04 (GPa) +MD step time : 0.031 (sec) +=================================================================== + Self Consistent Field (SCF#90) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -6.5220177831E+01 6.333E-02 1.989 +2 -6.5218846322E+01 4.377E-02 1.989 +3 -6.5217569800E+01 1.200E-03 1.984 +4 -6.5217558683E+01 1.994E-04 1.981 +Total number of SCF: 4 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -6.5217558683E+01 (Ha/atom) +Total free energy : -4.1739237557E+03 (Ha) +Band structure energy : 1.3574303609E+02 (Ha) +Exchange correlation energy : -3.3190670758E+02 (Ha) +Self and correction energy : -3.0681656319E+03 (Ha) +-Entropy*kb*T : -3.0209952028E+03 (Ha) +Fermi level : -2.8636205654E+00 (Ha) +RMS force : 3.9641580135E+00 (Ha/Bohr) +Maximum force : 9.4588503454E+00 (Ha/Bohr) +Time for force calculation : 2.132 (sec) +Pressure : 2.5694762598E+04 (GPa) +Maximum stress : 2.5871516624E+04 (GPa) +Time for stress calculation : 0.153 (sec) +MD step time : 10.453 (sec) +==================================================================== + Energy and force calculation (MLFF #91) +==================================================================== +Free energy per atom : -6.5200683674E+01 (Ha/atom) +Total free energy : -4.1728437551E+03 (Ha) +RMS force : 4.1435490999E+00 (Ha/Bohr) +Maximum force : 9.2916907671E+00 (Ha/Bohr) +Pressure : 2.5623985206E+04 (GPa) +Maximum stress : 2.5918306615E+04 (GPa) +Pressure : 2.5623975810E+04 (GPa) +MD step time : 0.025 (sec) +==================================================================== + Energy and force calculation (MLFF #92) +==================================================================== +Free energy per atom : -6.5197123605E+01 (Ha/atom) +Total free energy : -4.1726159107E+03 (Ha) +RMS force : 4.1063741510E+00 (Ha/Bohr) +Maximum force : 9.1487027950E+00 (Ha/Bohr) +Pressure : 2.5584220250E+04 (GPa) +Maximum stress : 2.5911564193E+04 (GPa) +Pressure : 2.5584210869E+04 (GPa) +MD step time : 0.025 (sec) +==================================================================== + Energy and force calculation (MLFF #93) +==================================================================== +Free energy per atom : -6.5192174351E+01 (Ha/atom) +Total free energy : -4.1722991584E+03 (Ha) +RMS force : 4.0695581016E+00 (Ha/Bohr) +Maximum force : 9.1711243819E+00 (Ha/Bohr) +Pressure : 2.5543873435E+04 (GPa) +Maximum stress : 2.5904155375E+04 (GPa) +Pressure : 2.5543864068E+04 (GPa) +MD step time : 0.025 (sec) +==================================================================== + Energy and force calculation (MLFF #94) +==================================================================== +Free energy per atom : -6.5185758400E+01 (Ha/atom) +Total free energy : -4.1718885376E+03 (Ha) +RMS force : 4.0345749622E+00 (Ha/Bohr) +Maximum force : 9.3811859599E+00 (Ha/Bohr) +Pressure : 2.5503815411E+04 (GPa) +Maximum stress : 2.5897476054E+04 (GPa) +Pressure : 2.5503806060E+04 (GPa) +MD step time : 0.025 (sec) +==================================================================== + Energy and force calculation (MLFF #95) +==================================================================== +Free energy per atom : -6.5177815110E+01 (Ha/atom) +Total free energy : -4.1713801671E+03 (Ha) +RMS force : 4.0032916291E+00 (Ha/Bohr) +Maximum force : 9.5055761807E+00 (Ha/Bohr) +Pressure : 2.5464323372E+04 (GPa) +Maximum stress : 2.5891222660E+04 (GPa) +Pressure : 2.5464314035E+04 (GPa) +MD step time : 0.025 (sec) +=================================================================== + Self Consistent Field (SCF#96) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -6.5172381168E+01 1.116E-01 2.011 +2 -6.5174321699E+01 7.730E-02 2.011 +3 -6.5171634652E+01 3.374E-03 2.006 +4 -6.5171594940E+01 1.602E-03 2.008 +5 -6.5171596619E+01 2.065E-04 2.005 +Total number of SCF: 5 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -6.5171596619E+01 (Ha/atom) +Total free energy : -4.1709821836E+03 (Ha) +Band structure energy : 1.2984998767E+02 (Ha) +Exchange correlation energy : -3.3214508474E+02 (Ha) +Self and correction energy : -3.0681651578E+03 (Ha) +-Entropy*kb*T : -3.0189618406E+03 (Ha) +Fermi level : -2.8698666600E+00 (Ha) +RMS force : 3.8796958893E+00 (Ha/Bohr) +Maximum force : 1.2236878617E+01 (Ha/Bohr) +Time for force calculation : 2.126 (sec) +Pressure : 2.5724665422E+04 (GPa) +Maximum stress : 2.6110191532E+04 (GPa) +Time for stress calculation : 0.155 (sec) +MD step time : 12.555 (sec) +==================================================================== + Energy and force calculation (MLFF #97) +==================================================================== +Free energy per atom : -6.5157354578E+01 (Ha/atom) +Total free energy : -4.1700706930E+03 (Ha) +RMS force : 3.9456356271E+00 (Ha/Bohr) +Maximum force : 9.4664655518E+00 (Ha/Bohr) +Pressure : 2.5558816942E+04 (GPa) +Maximum stress : 2.6017945195E+04 (GPa) +Pressure : 2.5558807570E+04 (GPa) +MD step time : 0.025 (sec) +==================================================================== + Energy and force calculation (MLFF #98) +==================================================================== +Free energy per atom : -6.5144761469E+01 (Ha/atom) +Total free energy : -4.1692647340E+03 (Ha) +RMS force : 3.9594872962E+00 (Ha/Bohr) +Maximum force : 9.3406646310E+00 (Ha/Bohr) +Pressure : 2.5535484675E+04 (GPa) +Maximum stress : 2.6024383930E+04 (GPa) +Pressure : 2.5535475312E+04 (GPa) +MD step time : 0.025 (sec) +==================================================================== + Energy and force calculation (MLFF #99) +==================================================================== +Free energy per atom : -6.5130551338E+01 (Ha/atom) +Total free energy : -4.1683552856E+03 (Ha) +RMS force : 3.9897444862E+00 (Ha/Bohr) +Maximum force : 9.1359166638E+00 (Ha/Bohr) +Pressure : 2.5514110806E+04 (GPa) +Maximum stress : 2.6031659065E+04 (GPa) +Pressure : 2.5514101451E+04 (GPa) +MD step time : 0.025 (sec) +==================================================================== + Energy and force calculation (MLFF #100) +==================================================================== +Free energy per atom : -6.5114762779E+01 (Ha/atom) +Total free energy : -4.1673448178E+03 (Ha) +RMS force : 4.0355716685E+00 (Ha/Bohr) +Maximum force : 8.8583105011E+00 (Ha/Bohr) +Pressure : 2.5494816535E+04 (GPa) +Maximum stress : 2.6039562064E+04 (GPa) +Pressure : 2.5494807186E+04 (GPa) +MD step time : 0.041 (sec) +==================================================================== + Energy and force calculation (MLFF #101) +==================================================================== +Free energy per atom : -6.5097470279E+01 (Ha/atom) +Total free energy : -4.1662380978E+03 (Ha) +RMS force : 4.0949790012E+00 (Ha/Bohr) +Maximum force : 8.7246496532E+00 (Ha/Bohr) +Pressure : 2.5477843668E+04 (GPa) +Maximum stress : 2.6048052314E+04 (GPa) +Pressure : 2.5477834326E+04 (GPa) +MD step time : 0.025 (sec) +=================================================================== + Self Consistent Field (SCF#102) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -6.5074202935E+01 1.110E-01 1.992 +2 -6.5076460662E+01 7.697E-02 2.002 +3 -6.5073796713E+01 3.390E-03 1.986 +4 -6.5073755113E+01 1.620E-03 1.986 +5 -6.5073760808E+01 2.396E-04 1.986 +Total number of SCF: 5 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -6.5073760808E+01 (Ha/atom) +Total free energy : -4.1647206917E+03 (Ha) +Band structure energy : 1.2007811925E+02 (Ha) +Exchange correlation energy : -3.3257152258E+02 (Ha) +Self and correction energy : -3.0681653197E+03 (Ha) +-Entropy*kb*T : -3.0157371900E+03 (Ha) +Fermi level : -2.8783667747E+00 (Ha) +RMS force : 4.1888474277E+00 (Ha/Bohr) +Maximum force : 1.1155126271E+01 (Ha/Bohr) +Time for force calculation : 2.074 (sec) +Pressure : 2.5803278891E+04 (GPa) +Maximum stress : 2.6435777963E+04 (GPa) +Time for stress calculation : 0.155 (sec) +MD step time : 12.410 (sec) +==================================================================== + Energy and force calculation (MLFF #103) +==================================================================== +Free energy per atom : -6.5062198038E+01 (Ha/atom) +Total free energy : -4.1639806744E+03 (Ha) +RMS force : 4.2213882411E+00 (Ha/Bohr) +Maximum force : 9.0699504213E+00 (Ha/Bohr) +Pressure : 2.5574142204E+04 (GPa) +Maximum stress : 2.6209105394E+04 (GPa) +Pressure : 2.5574132827E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #104) +==================================================================== +Free energy per atom : -6.5041450150E+01 (Ha/atom) +Total free energy : -4.1626528096E+03 (Ha) +RMS force : 4.2993851932E+00 (Ha/Bohr) +Maximum force : 9.2842710586E+00 (Ha/Bohr) +Pressure : 2.5561774205E+04 (GPa) +Maximum stress : 2.6210279670E+04 (GPa) +Pressure : 2.5561764832E+04 (GPa) +MD step time : 0.025 (sec) +=================================================================== + Self Consistent Field (SCF#105) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -6.5002664280E+01 6.203E-02 2.047 +2 -6.5001278590E+01 4.289E-02 2.047 +3 -6.5000025624E+01 1.287E-03 2.032 +4 -6.5000023180E+01 2.158E-04 2.030 +Total number of SCF: 4 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -6.5000023180E+01 (Ha/atom) +Total free energy : -4.1600014835E+03 (Ha) +Band structure energy : 1.1366162271E+02 (Ha) +Exchange correlation energy : -3.3288837885E+02 (Ha) +Self and correction energy : -3.0681646716E+03 (Ha) +-Entropy*kb*T : -3.0137362688E+03 (Ha) +Fermi level : -2.8833048318E+00 (Ha) +RMS force : 4.5670105920E+00 (Ha/Bohr) +Maximum force : 1.1723730136E+01 (Ha/Bohr) +Time for force calculation : 2.141 (sec) +Pressure : 2.5869124508E+04 (GPa) +Maximum stress : 2.6590425681E+04 (GPa) +Time for stress calculation : 0.154 (sec) +MD step time : 10.672 (sec) +==================================================================== + Energy and force calculation (MLFF #106) +==================================================================== +Free energy per atom : -6.4999550096E+01 (Ha/atom) +Total free energy : -4.1599712061E+03 (Ha) +RMS force : 4.4487335385E+00 (Ha/Bohr) +Maximum force : 9.5311586847E+00 (Ha/Bohr) +Pressure : 2.5618003673E+04 (GPa) +Maximum stress : 2.6311148226E+04 (GPa) +Pressure : 2.5617994280E+04 (GPa) +MD step time : 0.025 (sec) +==================================================================== + Energy and force calculation (MLFF #107) +==================================================================== +Free energy per atom : -6.4977566454E+01 (Ha/atom) +Total free energy : -4.1585642531E+03 (Ha) +RMS force : 4.5307433872E+00 (Ha/Bohr) +Maximum force : 9.6766437694E+00 (Ha/Bohr) +Pressure : 2.5609095559E+04 (GPa) +Maximum stress : 2.6302101925E+04 (GPa) +Pressure : 2.5609086169E+04 (GPa) +MD step time : 0.025 (sec) +==================================================================== + Energy and force calculation (MLFF #108) +==================================================================== +Free energy per atom : -6.4955700614E+01 (Ha/atom) +Total free energy : -4.1571648393E+03 (Ha) +RMS force : 4.6109222506E+00 (Ha/Bohr) +Maximum force : 9.7916469594E+00 (Ha/Bohr) +Pressure : 2.5599716038E+04 (GPa) +Maximum stress : 2.6286706777E+04 (GPa) +Pressure : 2.5599706651E+04 (GPa) +MD step time : 0.025 (sec) +=================================================================== + Self Consistent Field (SCF#109) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -6.4877734928E+01 7.999E-02 2.078 +2 -6.4875788678E+01 5.529E-02 2.093 +3 -6.4873857286E+01 2.021E-03 2.077 +4 -6.4873857954E+01 4.023E-04 2.088 +Total number of SCF: 4 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -6.4873857954E+01 (Ha/atom) +Total free energy : -4.1519269090E+03 (Ha) +Band structure energy : 1.0398763309E+02 (Ha) +Exchange correlation energy : -3.3336636609E+02 (Ha) +Self and correction energy : -3.0681084440E+03 (Ha) +-Entropy*kb*T : -3.0108233057E+03 (Ha) +Fermi level : -2.8896694560E+00 (Ha) +RMS force : 5.2727853166E+00 (Ha/Bohr) +Maximum force : 2.1720982542E+01 (Ha/Bohr) +Time for force calculation : 2.122 (sec) +Pressure : 2.5990219273E+04 (GPa) +Maximum stress : 2.6769341542E+04 (GPa) +Time for stress calculation : 0.155 (sec) +MD step time : 10.857 (sec) +==================================================================== + Energy and force calculation (MLFF #110) +==================================================================== +Free energy per atom : -6.4909208313E+01 (Ha/atom) +Total free energy : -4.1541893321E+03 (Ha) +RMS force : 4.7944971077E+00 (Ha/Bohr) +Maximum force : 1.0559703382E+01 (Ha/Bohr) +Pressure : 2.5688756325E+04 (GPa) +Maximum stress : 2.6396576334E+04 (GPa) +Pressure : 2.5688746906E+04 (GPa) +MD step time : 0.028 (sec) +==================================================================== + Energy and force calculation (MLFF #111) +==================================================================== +Free energy per atom : -6.4890282030E+01 (Ha/atom) +Total free energy : -4.1529780499E+03 (Ha) +RMS force : 4.8639752076E+00 (Ha/Bohr) +Maximum force : 1.1176534722E+01 (Ha/Bohr) +Pressure : 2.5688089736E+04 (GPa) +Maximum stress : 2.6370468459E+04 (GPa) +Pressure : 2.5688080317E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #112) +==================================================================== +Free energy per atom : -6.4872961179E+01 (Ha/atom) +Total free energy : -4.1518695155E+03 (Ha) +RMS force : 4.9261975031E+00 (Ha/Bohr) +Maximum force : 1.1742528072E+01 (Ha/Bohr) +Pressure : 2.5689871171E+04 (GPa) +Maximum stress : 2.6342642903E+04 (GPa) +Pressure : 2.5689861751E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #113) +==================================================================== +Free energy per atom : -6.4857529817E+01 (Ha/atom) +Total free energy : -4.1508819083E+03 (Ha) +RMS force : 4.9802589514E+00 (Ha/Bohr) +Maximum force : 1.2247910096E+01 (Ha/Bohr) +Pressure : 2.5693129931E+04 (GPa) +Maximum stress : 2.6311397434E+04 (GPa) +Pressure : 2.5693120510E+04 (GPa) +MD step time : 0.026 (sec) +=================================================================== + Self Consistent Field (SCF#114) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -6.4708549958E+01 9.551E-02 2.060 +2 -6.4707606593E+01 6.608E-02 2.062 +3 -6.4705164208E+01 2.830E-03 2.065 +4 -6.4705173651E+01 1.014E-03 2.054 +5 -6.4705172027E+01 2.463E-04 2.053 +Total number of SCF: 5 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -6.4705172027E+01 (Ha/atom) +Total free energy : -4.1411310097E+03 (Ha) +Band structure energy : 9.3343542824E+01 (Ha) +Exchange correlation energy : -3.3393428543E+02 (Ha) +Self and correction energy : -3.0669672200E+03 (Ha) +-Entropy*kb*T : -3.0078882598E+03 (Ha) +Fermi level : -2.8956140097E+00 (Ha) +RMS force : 6.3842533064E+00 (Ha/Bohr) +Maximum force : 4.5070808418E+01 (Ha/Bohr) +Time for force calculation : 2.095 (sec) +Pressure : 2.6163829791E+04 (GPa) +Maximum stress : 2.6851038989E+04 (GPa) +Time for stress calculation : 0.156 (sec) +MD step time : 12.783 (sec) +==================================================================== + Energy and force calculation (MLFF #115) +==================================================================== +Free energy per atom : -6.4830328285E+01 (Ha/atom) +Total free energy : -4.1491410103E+03 (Ha) +RMS force : 5.1279329699E+00 (Ha/Bohr) +Maximum force : 1.3656418079E+01 (Ha/Bohr) +Pressure : 2.5839637073E+04 (GPa) +Maximum stress : 2.6434664515E+04 (GPa) +Pressure : 2.5839627599E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #116) +==================================================================== +Free energy per atom : -6.4822559660E+01 (Ha/atom) +Total free energy : -4.1486438182E+03 (Ha) +RMS force : 5.1542487965E+00 (Ha/Bohr) +Maximum force : 1.4036017246E+01 (Ha/Bohr) +Pressure : 2.5854589853E+04 (GPa) +Maximum stress : 2.6404560081E+04 (GPa) +Pressure : 2.5854580373E+04 (GPa) +MD step time : 0.026 (sec) +=================================================================== + Self Consistent Field (SCF#117) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -6.4646699382E+01 6.092E-02 2.051 +2 -6.4645310608E+01 4.209E-02 2.056 +3 -6.4644063723E+01 1.354E-03 2.090 +4 -6.4644095379E+01 2.248E-04 2.085 +Total number of SCF: 4 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -6.4644095379E+01 (Ha/atom) +Total free energy : -4.1372221043E+03 (Ha) +Band structure energy : 9.0169511015E+01 (Ha) +Exchange correlation energy : -3.3411860804E+02 (Ha) +Self and correction energy : -3.0660170182E+03 (Ha) +-Entropy*kb*T : -3.0071390294E+03 (Ha) +Fermi level : -2.8972160690E+00 (Ha) +RMS force : 6.8713670017E+00 (Ha/Bohr) +Maximum force : 5.6370567245E+01 (Ha/Bohr) +Time for force calculation : 2.095 (sec) +Pressure : 2.6231054290E+04 (GPa) +Maximum stress : 2.6707640897E+04 (GPa) +Time for stress calculation : 0.154 (sec) +MD step time : 10.776 (sec) +==================================================================== + Energy and force calculation (MLFF #118) +==================================================================== +Free energy per atom : -6.4809316670E+01 (Ha/atom) +Total free energy : -4.1477962669E+03 (Ha) +RMS force : 5.2564000272E+00 (Ha/Bohr) +Maximum force : 1.5043562921E+01 (Ha/Bohr) +Pressure : 2.5979892079E+04 (GPa) +Maximum stress : 2.6430365538E+04 (GPa) +Pressure : 2.5979882553E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #119) +==================================================================== +Free energy per atom : -6.4809653454E+01 (Ha/atom) +Total free energy : -4.1478178211E+03 (Ha) +RMS force : 5.2422191633E+00 (Ha/Bohr) +Maximum force : 1.5256965867E+01 (Ha/Bohr) +Pressure : 2.5994623071E+04 (GPa) +Maximum stress : 2.6393627900E+04 (GPa) +Pressure : 2.5994613539E+04 (GPa) +MD step time : 0.025 (sec) +==================================================================== + Energy and force calculation (MLFF #120) +==================================================================== +Free energy per atom : -6.4811372225E+01 (Ha/atom) +Total free energy : -4.1479278224E+03 (Ha) +RMS force : 5.2158605712E+00 (Ha/Bohr) +Maximum force : 1.5402278186E+01 (Ha/Bohr) +Pressure : 2.6001707330E+04 (GPa) +Maximum stress : 2.6346317497E+04 (GPa) +Pressure : 2.6001697796E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #121) +==================================================================== +Free energy per atom : -6.4814009627E+01 (Ha/atom) +Total free energy : -4.1480966161E+03 (Ha) +RMS force : 5.1788352218E+00 (Ha/Bohr) +Maximum force : 1.5485541554E+01 (Ha/Bohr) +Pressure : 2.6000166588E+04 (GPa) +Maximum stress : 2.6289444549E+04 (GPa) +Pressure : 2.6000157055E+04 (GPa) +MD step time : 0.025 (sec) +==================================================================== + Energy and force calculation (MLFF #122) +==================================================================== +Free energy per atom : -6.4817067374E+01 (Ha/atom) +Total free energy : -4.1482923119E+03 (Ha) +RMS force : 5.1330016619E+00 (Ha/Bohr) +Maximum force : 1.5511750722E+01 (Ha/Bohr) +Pressure : 2.5989527948E+04 (GPa) +Maximum stress : 2.6222073989E+04 (GPa) +Pressure : 2.5989518418E+04 (GPa) +MD step time : 0.025 (sec) +==================================================================== + Energy and force calculation (MLFF #123) +==================================================================== +Free energy per atom : -6.4820057844E+01 (Ha/atom) +Total free energy : -4.1484837020E+03 (Ha) +RMS force : 5.0811411403E+00 (Ha/Bohr) +Maximum force : 1.5485067718E+01 (Ha/Bohr) +Pressure : 2.5970707069E+04 (GPa) +Maximum stress : 2.6169584745E+04 (GPa) +Pressure : 2.5970697546E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #124) +==================================================================== +Free energy per atom : -6.4822532598E+01 (Ha/atom) +Total free energy : -4.1486420863E+03 (Ha) +RMS force : 5.0289806185E+00 (Ha/Bohr) +Maximum force : 1.5406834470E+01 (Ha/Bohr) +Pressure : 2.5942407199E+04 (GPa) +Maximum stress : 2.6171735603E+04 (GPa) +Pressure : 2.5942397687E+04 (GPa) +MD step time : 0.025 (sec) +==================================================================== + Energy and force calculation (MLFF #125) +==================================================================== +Free energy per atom : -6.4824095172E+01 (Ha/atom) +Total free energy : -4.1487420910E+03 (Ha) +RMS force : 4.9792733033E+00 (Ha/Bohr) +Maximum force : 1.5276018876E+01 (Ha/Bohr) +Pressure : 2.5905578163E+04 (GPa) +Maximum stress : 2.6161740387E+04 (GPa) +Pressure : 2.5905568664E+04 (GPa) +MD step time : 0.025 (sec) +==================================================================== + Energy and force calculation (MLFF #126) +==================================================================== +Free energy per atom : -6.4824410580E+01 (Ha/atom) +Total free energy : -4.1487622771E+03 (Ha) +RMS force : 4.9318554227E+00 (Ha/Bohr) +Maximum force : 1.5089722368E+01 (Ha/Bohr) +Pressure : 2.5861133056E+04 (GPa) +Maximum stress : 2.6140610117E+04 (GPa) +Pressure : 2.5861123574E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #127) +==================================================================== +Free energy per atom : -6.4823202111E+01 (Ha/atom) +Total free energy : -4.1486849351E+03 (Ha) +RMS force : 4.8890370183E+00 (Ha/Bohr) +Maximum force : 1.4846434020E+01 (Ha/Bohr) +Pressure : 2.5810794927E+04 (GPa) +Maximum stress : 2.6110320764E+04 (GPa) +Pressure : 2.5810785463E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #128) +==================================================================== +Free energy per atom : -6.4820270883E+01 (Ha/atom) +Total free energy : -4.1484973365E+03 (Ha) +RMS force : 4.8533945953E+00 (Ha/Bohr) +Maximum force : 1.4542908258E+01 (Ha/Bohr) +Pressure : 2.5755805325E+04 (GPa) +Maximum stress : 2.6074113717E+04 (GPa) +Pressure : 2.5755795881E+04 (GPa) +MD step time : 0.025 (sec) +==================================================================== + Energy and force calculation (MLFF #129) +==================================================================== +Free energy per atom : -6.4815497417E+01 (Ha/atom) +Total free energy : -4.1481918347E+03 (Ha) +RMS force : 4.8259345831E+00 (Ha/Bohr) +Maximum force : 1.4176467649E+01 (Ha/Bohr) +Pressure : 2.5697186174E+04 (GPa) +Maximum stress : 2.6033595465E+04 (GPa) +Pressure : 2.5697176751E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #130) +==================================================================== +Free energy per atom : -6.4808841559E+01 (Ha/atom) +Total free energy : -4.1477658598E+03 (Ha) +RMS force : 4.8067777408E+00 (Ha/Bohr) +Maximum force : 1.3746237593E+01 (Ha/Bohr) +Pressure : 2.5636973211E+04 (GPa) +Maximum stress : 2.5991290419E+04 (GPa) +Pressure : 2.5636963811E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #131) +==================================================================== +Free energy per atom : -6.4800335658E+01 (Ha/atom) +Total free energy : -4.1472214821E+03 (Ha) +RMS force : 4.7963036477E+00 (Ha/Bohr) +Maximum force : 1.3252576735E+01 (Ha/Bohr) +Pressure : 2.5576049312E+04 (GPa) +Maximum stress : 2.5949496515E+04 (GPa) +Pressure : 2.5576039934E+04 (GPa) +MD step time : 0.025 (sec) +==================================================================== + Energy and force calculation (MLFF #132) +==================================================================== +Free energy per atom : -6.4790093953E+01 (Ha/atom) +Total free energy : -4.1465660130E+03 (Ha) +RMS force : 4.7970501652E+00 (Ha/Bohr) +Maximum force : 1.2697748787E+01 (Ha/Bohr) +Pressure : 2.5516011860E+04 (GPa) +Maximum stress : 2.5908549652E+04 (GPa) +Pressure : 2.5516002504E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #133) +==================================================================== +Free energy per atom : -6.4778318426E+01 (Ha/atom) +Total free energy : -4.1458123793E+03 (Ha) +RMS force : 4.8131309049E+00 (Ha/Bohr) +Maximum force : 1.2085908230E+01 (Ha/Bohr) +Pressure : 2.5457026953E+04 (GPa) +Maximum stress : 2.5869656687E+04 (GPa) +Pressure : 2.5457017619E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #134) +==================================================================== +Free energy per atom : -6.4765289370E+01 (Ha/atom) +Total free energy : -4.1449785197E+03 (Ha) +RMS force : 4.8410895339E+00 (Ha/Bohr) +Maximum force : 1.2273525901E+01 (Ha/Bohr) +Pressure : 2.5398365791E+04 (GPa) +Maximum stress : 2.5832038882E+04 (GPa) +Pressure : 2.5398356478E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #135) +==================================================================== +Free energy per atom : -6.4751359211E+01 (Ha/atom) +Total free energy : -4.1440869895E+03 (Ha) +RMS force : 4.8773806459E+00 (Ha/Bohr) +Maximum force : 1.2582190329E+01 (Ha/Bohr) +Pressure : 2.5341691845E+04 (GPa) +Maximum stress : 2.5797581887E+04 (GPa) +Pressure : 2.5341682553E+04 (GPa) +MD step time : 0.026 (sec) +=================================================================== + Self Consistent Field (SCF#136) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -6.4249143944E+01 1.414E-01 1.995 +2 -6.4252536043E+01 9.529E-02 2.001 +3 -6.4241895622E+01 9.242E-03 2.145 +4 -6.4241502117E+01 3.317E-03 2.001 +5 -6.4241493701E+01 9.472E-04 1.983 +Total number of SCF: 5 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -6.4241493701E+01 (Ha/atom) +Total free energy : -4.1114555969E+03 (Ha) +Band structure energy : 7.5677893574E+01 (Ha) +Exchange correlation energy : -3.3494114569E+02 (Ha) +Self and correction energy : -3.0565660328E+03 (Ha) +-Entropy*kb*T : -3.0051289687E+03 (Ha) +Fermi level : -2.8996289533E+00 (Ha) +RMS force : 1.0069621719E+01 (Ha/Bohr) +Maximum force : 1.1095155978E+02 (Ha/Bohr) +Time for force calculation : 2.131 (sec) +Pressure : 2.6685660261E+04 (GPa) +Maximum stress : 2.7312208608E+04 (GPa) +Time for stress calculation : 0.175 (sec) +MD step time : 12.703 (sec) +==================================================================== + Energy and force calculation (MLFF #137) +==================================================================== +Free energy per atom : -6.4622100746E+01 (Ha/atom) +Total free energy : -4.1358144477E+03 (Ha) +RMS force : 5.4052533186E+00 (Ha/Bohr) +Maximum force : 1.4239400551E+01 (Ha/Bohr) +Pressure : 2.5907332823E+04 (GPa) +Maximum stress : 2.6057049733E+04 (GPa) +Pressure : 2.5907323324E+04 (GPa) +MD step time : 0.032 (sec) +=================================================================== + Self Consistent Field (SCF#138) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -6.4397577490E+01 4.640E-02 2.075 +2 -6.4397122933E+01 3.182E-02 2.058 +3 -6.4396295280E+01 1.838E-03 2.059 +4 -6.4396305881E+01 3.570E-04 2.056 +Total number of SCF: 4 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -6.4396305881E+01 (Ha/atom) +Total free energy : -4.1213635764E+03 (Ha) +Band structure energy : 7.8938957572E+01 (Ha) +Exchange correlation energy : -3.3480378135E+02 (Ha) +Self and correction energy : -3.0639236592E+03 (Ha) +-Entropy*kb*T : -3.0048645783E+03 (Ha) +Fermi level : -2.8994568268E+00 (Ha) +RMS force : 8.4013024900E+00 (Ha/Bohr) +Maximum force : 6.3670656786E+01 (Ha/Bohr) +Time for force calculation : 2.120 (sec) +Pressure : 2.6542611709E+04 (GPa) +Maximum stress : 2.6748678690E+04 (GPa) +Time for stress calculation : 0.181 (sec) +MD step time : 10.849 (sec) +==================================================================== + Energy and force calculation (MLFF #139) +==================================================================== +Free energy per atom : -6.4573779767E+01 (Ha/atom) +Total free energy : -4.1327219051E+03 (Ha) +RMS force : 5.8376457616E+00 (Ha/Bohr) +Maximum force : 1.6688692217E+01 (Ha/Bohr) +Pressure : 2.6068078504E+04 (GPa) +Maximum stress : 2.6129659981E+04 (GPa) +Pressure : 2.6068068945E+04 (GPa) +MD step time : 0.036 (sec) +=================================================================== + Self Consistent Field (SCF#140) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -6.4529860776E+01 5.186E-02 2.162 +2 -6.4528600633E+01 3.574E-02 2.098 +3 -6.4527551980E+01 1.655E-03 2.085 +4 -6.4527563478E+01 2.084E-04 2.105 +Total number of SCF: 4 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -6.4527563478E+01 (Ha/atom) +Total free energy : -4.1297640626E+03 (Ha) +Band structure energy : 8.3329719621E+01 (Ha) +Exchange correlation energy : -3.3453879225E+02 (Ha) +Self and correction energy : -3.0673868589E+03 (Ha) +-Entropy*kb*T : -3.0055183424E+03 (Ha) +Fermi level : -2.8987611509E+00 (Ha) +RMS force : 7.0612208550E+00 (Ha/Bohr) +Maximum force : 3.0527969127E+01 (Ha/Bohr) +Time for force calculation : 2.152 (sec) +Pressure : 2.6354702368E+04 (GPa) +Maximum stress : 2.6641372903E+04 (GPa) +Time for stress calculation : 0.201 (sec) +MD step time : 11.180 (sec) +==================================================================== + Energy and force calculation (MLFF #141) +==================================================================== +Free energy per atom : -6.4565262354E+01 (Ha/atom) +Total free energy : -4.1321767906E+03 (Ha) +RMS force : 6.0983629658E+00 (Ha/Bohr) +Maximum force : 1.8009229999E+01 (Ha/Bohr) +Pressure : 2.6201271544E+04 (GPa) +Maximum stress : 2.6249094097E+04 (GPa) +Pressure : 2.6201261936E+04 (GPa) +MD step time : 0.036 (sec) +=================================================================== + Self Consistent Field (SCF#142) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -6.4609395527E+01 6.207E-02 2.071 +2 -6.4607636664E+01 4.274E-02 2.044 +3 -6.4606155566E+01 2.161E-03 2.056 +4 -6.4606156713E+01 2.691E-04 4.221 +Total number of SCF: 4 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -6.4606156713E+01 (Ha/atom) +Total free energy : -4.1347940297E+03 (Ha) +Band structure energy : 8.6878457207E+01 (Ha) +Exchange correlation energy : -3.3431587927E+02 (Ha) +Self and correction energy : -3.0680459114E+03 (Ha) +-Entropy*kb*T : -3.0063104771E+03 (Ha) +Fermi level : -2.8981322108E+00 (Ha) +RMS force : 6.4067918346E+00 (Ha/Bohr) +Maximum force : 2.2151863178E+01 (Ha/Bohr) +Time for force calculation : 2.112 (sec) +Pressure : 2.6266423755E+04 (GPa) +Maximum stress : 2.6645748631E+04 (GPa) +Time for stress calculation : 0.155 (sec) +MD step time : 13.022 (sec) +==================================================================== + Energy and force calculation (MLFF #143) +==================================================================== +Free energy per atom : -6.4585879496E+01 (Ha/atom) +Total free energy : -4.1334962877E+03 (Ha) +RMS force : 6.1408583327E+00 (Ha/Bohr) +Maximum force : 1.7666030353E+01 (Ha/Bohr) +Pressure : 2.6324165786E+04 (GPa) +Maximum stress : 2.6394283223E+04 (GPa) +Pressure : 2.6324156134E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #144) +==================================================================== +Free energy per atom : -6.4595071864E+01 (Ha/atom) +Total free energy : -4.1340845993E+03 (Ha) +RMS force : 6.1585368985E+00 (Ha/Bohr) +Maximum force : 1.7434975697E+01 (Ha/Bohr) +Pressure : 2.6396080256E+04 (GPa) +Maximum stress : 2.6458419786E+04 (GPa) +Pressure : 2.6396070577E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #145) +==================================================================== +Free energy per atom : -6.4605633942E+01 (Ha/atom) +Total free energy : -4.1347605723E+03 (Ha) +RMS force : 6.1533186039E+00 (Ha/Bohr) +Maximum force : 1.7545542725E+01 (Ha/Bohr) +Pressure : 2.6464137084E+04 (GPa) +Maximum stress : 2.6518683202E+04 (GPa) +Pressure : 2.6464127380E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #146) +==================================================================== +Free energy per atom : -6.4616898205E+01 (Ha/atom) +Total free energy : -4.1354814851E+03 (Ha) +RMS force : 6.1261925767E+00 (Ha/Bohr) +Maximum force : 1.7538866374E+01 (Ha/Bohr) +Pressure : 2.6527446275E+04 (GPa) +Maximum stress : 2.6607510840E+04 (GPa) +Pressure : 2.6527436549E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #147) +==================================================================== +Free energy per atom : -6.4628234497E+01 (Ha/atom) +Total free energy : -4.1362070078E+03 (Ha) +RMS force : 6.0804986423E+00 (Ha/Bohr) +Maximum force : 1.7353525687E+01 (Ha/Bohr) +Pressure : 2.6587718368E+04 (GPa) +Maximum stress : 2.6696435316E+04 (GPa) +Pressure : 2.6587708619E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #148) +==================================================================== +Free energy per atom : -6.4639090013E+01 (Ha/atom) +Total free energy : -4.1369017608E+03 (Ha) +RMS force : 6.0301803160E+00 (Ha/Bohr) +Maximum force : 1.7010477779E+01 (Ha/Bohr) +Pressure : 2.6640765465E+04 (GPa) +Maximum stress : 2.6783329868E+04 (GPa) +Pressure : 2.6640755696E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #149) +==================================================================== +Free energy per atom : -6.4648992828E+01 (Ha/atom) +Total free energy : -4.1375355410E+03 (Ha) +RMS force : 5.9780526267E+00 (Ha/Bohr) +Maximum force : 1.6536583407E+01 (Ha/Bohr) +Pressure : 2.6688247449E+04 (GPa) +Maximum stress : 2.6866825441E+04 (GPa) +Pressure : 2.6688237664E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #150) +==================================================================== +Free energy per atom : -6.4657563077E+01 (Ha/atom) +Total free energy : -4.1380840369E+03 (Ha) +RMS force : 5.9215005724E+00 (Ha/Bohr) +Maximum force : 1.5959842154E+01 (Ha/Bohr) +Pressure : 2.6728866103E+04 (GPa) +Maximum stress : 2.6943701175E+04 (GPa) +Pressure : 2.6728856302E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #151) +==================================================================== +Free energy per atom : -6.4664536335E+01 (Ha/atom) +Total free energy : -4.1385303254E+03 (Ha) +RMS force : 5.8631323751E+00 (Ha/Bohr) +Maximum force : 1.5308986472E+01 (Ha/Bohr) +Pressure : 2.6764382346E+04 (GPa) +Maximum stress : 2.7018206029E+04 (GPa) +Pressure : 2.6764372532E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #152) +==================================================================== +Free energy per atom : -6.4669764492E+01 (Ha/atom) +Total free energy : -4.1388649275E+03 (Ha) +RMS force : 5.8133526319E+00 (Ha/Bohr) +Maximum force : 1.4610008014E+01 (Ha/Bohr) +Pressure : 2.6795479480E+04 (GPa) +Maximum stress : 2.7087629613E+04 (GPa) +Pressure : 2.6795469655E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #153) +==================================================================== +Free energy per atom : -6.4673233673E+01 (Ha/atom) +Total free energy : -4.1390869550E+03 (Ha) +RMS force : 5.7734757720E+00 (Ha/Bohr) +Maximum force : 1.3885821415E+01 (Ha/Bohr) +Pressure : 2.6820507347E+04 (GPa) +Maximum stress : 2.7151054454E+04 (GPa) +Pressure : 2.6820497512E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #154) +==================================================================== +Free energy per atom : -6.4675059935E+01 (Ha/atom) +Total free energy : -4.1392038358E+03 (Ha) +RMS force : 5.7414056780E+00 (Ha/Bohr) +Maximum force : 1.3155030436E+01 (Ha/Bohr) +Pressure : 2.6840640532E+04 (GPa) +Maximum stress : 2.7211247042E+04 (GPa) +Pressure : 2.6840630691E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #155) +==================================================================== +Free energy per atom : -6.4675460655E+01 (Ha/atom) +Total free energy : -4.1392294819E+03 (Ha) +RMS force : 5.7222889075E+00 (Ha/Bohr) +Maximum force : 1.2429880215E+01 (Ha/Bohr) +Pressure : 2.6856151120E+04 (GPa) +Maximum stress : 2.7265654177E+04 (GPa) +Pressure : 2.6856141273E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #156) +==================================================================== +Free energy per atom : -6.4674777502E+01 (Ha/atom) +Total free energy : -4.1391857601E+03 (Ha) +RMS force : 5.7218496312E+00 (Ha/Bohr) +Maximum force : 1.1718337601E+01 (Ha/Bohr) +Pressure : 2.6868919610E+04 (GPa) +Maximum stress : 2.7315561247E+04 (GPa) +Pressure : 2.6868909758E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #157) +==================================================================== +Free energy per atom : -6.4673446551E+01 (Ha/atom) +Total free energy : -4.1391005793E+03 (Ha) +RMS force : 5.7348145052E+00 (Ha/Bohr) +Maximum force : 1.1780923287E+01 (Ha/Bohr) +Pressure : 2.6879048981E+04 (GPa) +Maximum stress : 2.7356648835E+04 (GPa) +Pressure : 2.6879039125E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #158) +==================================================================== +Free energy per atom : -6.4671988753E+01 (Ha/atom) +Total free energy : -4.1390072802E+03 (Ha) +RMS force : 5.7516278847E+00 (Ha/Bohr) +Maximum force : 1.1900536221E+01 (Ha/Bohr) +Pressure : 2.6890649283E+04 (GPa) +Maximum stress : 2.7394097825E+04 (GPa) +Pressure : 2.6890639423E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #159) +==================================================================== +Free energy per atom : -6.4670969102E+01 (Ha/atom) +Total free energy : -4.1389420226E+03 (Ha) +RMS force : 5.7662255599E+00 (Ha/Bohr) +Maximum force : 1.1969036018E+01 (Ha/Bohr) +Pressure : 2.6905629560E+04 (GPa) +Maximum stress : 2.7428294262E+04 (GPa) +Pressure : 2.6905619694E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #160) +==================================================================== +Free energy per atom : -6.4670945461E+01 (Ha/atom) +Total free energy : -4.1389405095E+03 (Ha) +RMS force : 5.7752680217E+00 (Ha/Bohr) +Maximum force : 1.1986765221E+01 (Ha/Bohr) +Pressure : 2.6921468184E+04 (GPa) +Maximum stress : 2.7454904160E+04 (GPa) +Pressure : 2.6921458313E+04 (GPa) +MD step time : 0.028 (sec) +==================================================================== + Energy and force calculation (MLFF #161) +==================================================================== +Free energy per atom : -6.4672425628E+01 (Ha/atom) +Total free energy : -4.1390352402E+03 (Ha) +RMS force : 5.7766430540E+00 (Ha/Bohr) +Maximum force : 1.1948704224E+01 (Ha/Bohr) +Pressure : 2.6939700597E+04 (GPa) +Maximum stress : 2.7476593427E+04 (GPa) +Pressure : 2.6939690719E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #162) +==================================================================== +Free energy per atom : -6.4675827736E+01 (Ha/atom) +Total free energy : -4.1392529751E+03 (Ha) +RMS force : 5.7688840313E+00 (Ha/Bohr) +Maximum force : 1.2545719192E+01 (Ha/Bohr) +Pressure : 2.6960759493E+04 (GPa) +Maximum stress : 2.7491816701E+04 (GPa) +Pressure : 2.6960749607E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #163) +==================================================================== +Free energy per atom : -6.4681478255E+01 (Ha/atom) +Total free energy : -4.1396146083E+03 (Ha) +RMS force : 5.7504279389E+00 (Ha/Bohr) +Maximum force : 1.3178709750E+01 (Ha/Bohr) +Pressure : 2.6985699470E+04 (GPa) +Maximum stress : 2.7503683790E+04 (GPa) +Pressure : 2.6985689575E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #164) +==================================================================== +Free energy per atom : -6.4689564606E+01 (Ha/atom) +Total free energy : -4.1401321348E+03 (Ha) +RMS force : 5.7198162811E+00 (Ha/Bohr) +Maximum force : 1.3802466873E+01 (Ha/Bohr) +Pressure : 2.7013458202E+04 (GPa) +Maximum stress : 2.7511897047E+04 (GPa) +Pressure : 2.7013448297E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #165) +==================================================================== +Free energy per atom : -6.4700147891E+01 (Ha/atom) +Total free energy : -4.1408094650E+03 (Ha) +RMS force : 5.6765792232E+00 (Ha/Bohr) +Maximum force : 1.4407111063E+01 (Ha/Bohr) +Pressure : 2.7043592076E+04 (GPa) +Maximum stress : 2.7517687734E+04 (GPa) +Pressure : 2.7043582160E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #166) +==================================================================== +Free energy per atom : -6.4713170901E+01 (Ha/atom) +Total free energy : -4.1416429377E+03 (Ha) +RMS force : 5.6218310168E+00 (Ha/Bohr) +Maximum force : 1.4980343344E+01 (Ha/Bohr) +Pressure : 2.7074399621E+04 (GPa) +Maximum stress : 2.7519047175E+04 (GPa) +Pressure : 2.7074389693E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #167) +==================================================================== +Free energy per atom : -6.4728451630E+01 (Ha/atom) +Total free energy : -4.1426209043E+03 (Ha) +RMS force : 5.5578832845E+00 (Ha/Bohr) +Maximum force : 1.5511323999E+01 (Ha/Bohr) +Pressure : 2.7105732038E+04 (GPa) +Maximum stress : 2.7517274817E+04 (GPa) +Pressure : 2.7105722099E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #168) +==================================================================== +Free energy per atom : -6.4745730088E+01 (Ha/atom) +Total free energy : -4.1437267256E+03 (Ha) +RMS force : 5.4869562709E+00 (Ha/Bohr) +Maximum force : 1.5983022244E+01 (Ha/Bohr) +Pressure : 2.7137109728E+04 (GPa) +Maximum stress : 2.7512986151E+04 (GPa) +Pressure : 2.7137099778E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #169) +==================================================================== +Free energy per atom : -6.4764677076E+01 (Ha/atom) +Total free energy : -4.1449393329E+03 (Ha) +RMS force : 5.4105586848E+00 (Ha/Bohr) +Maximum force : 1.6378048074E+01 (Ha/Bohr) +Pressure : 2.7165854065E+04 (GPa) +Maximum stress : 2.7504020633E+04 (GPa) +Pressure : 2.7165844104E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #170) +==================================================================== +Free energy per atom : -6.4784904681E+01 (Ha/atom) +Total free energy : -4.1462338996E+03 (Ha) +RMS force : 5.3296215877E+00 (Ha/Bohr) +Maximum force : 1.6679321969E+01 (Ha/Bohr) +Pressure : 2.7192567347E+04 (GPa) +Maximum stress : 2.7490172861E+04 (GPa) +Pressure : 2.7192557376E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #171) +==================================================================== +Free energy per atom : -6.4805998158E+01 (Ha/atom) +Total free energy : -4.1475838821E+03 (Ha) +RMS force : 5.2455223935E+00 (Ha/Bohr) +Maximum force : 1.6869814629E+01 (Ha/Bohr) +Pressure : 2.7215608188E+04 (GPa) +Maximum stress : 2.7469210679E+04 (GPa) +Pressure : 2.7215598209E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #172) +==================================================================== +Free energy per atom : -6.4827560865E+01 (Ha/atom) +Total free energy : -4.1489638954E+03 (Ha) +RMS force : 5.1603237056E+00 (Ha/Bohr) +Maximum force : 1.6933396366E+01 (Ha/Bohr) +Pressure : 2.7238320915E+04 (GPa) +Maximum stress : 2.7474931808E+04 (GPa) +Pressure : 2.7238310928E+04 (GPa) +MD step time : 0.027 (sec) +=================================================================== + Self Consistent Field (SCF#173) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -6.4848617001E+01 1.396E-01 2.055 +2 -6.4846731323E+01 9.404E-02 2.054 +3 -6.4831468695E+01 8.149E-03 2.051 +4 -6.4831214406E+01 3.201E-03 2.051 +5 -6.4831193139E+01 7.137E-04 2.048 +Total number of SCF: 5 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -6.4831193139E+01 (Ha/atom) +Total free energy : -4.1491963609E+03 (Ha) +Band structure energy : 9.8782659251E+01 (Ha) +Exchange correlation energy : -3.3351776998E+02 (Ha) +Self and correction energy : -3.0680879790E+03 (Ha) +-Entropy*kb*T : -3.0092586228E+03 (Ha) +Fermi level : -2.8957451379E+00 (Ha) +RMS force : 5.2398288326E+00 (Ha/Bohr) +Maximum force : 2.3918752983E+01 (Ha/Bohr) +Time for force calculation : 2.204 (sec) +Pressure : 2.6019782618E+04 (GPa) +Maximum stress : 2.6136756758E+04 (GPa) +Time for stress calculation : 0.155 (sec) +MD step time : 12.854 (sec) +==================================================================== + Energy and force calculation (MLFF #174) +==================================================================== +Free energy per atom : -6.4825246443E+01 (Ha/atom) +Total free energy : -4.1488157724E+03 (Ha) +RMS force : 5.1265141919E+00 (Ha/Bohr) +Maximum force : 1.6641369815E+01 (Ha/Bohr) +Pressure : 2.6545627938E+04 (GPa) +Maximum stress : 2.6841137578E+04 (GPa) +Pressure : 2.6545618204E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #175) +==================================================================== +Free energy per atom : -6.4845905250E+01 (Ha/atom) +Total free energy : -4.1501379360E+03 (Ha) +RMS force : 5.0586388162E+00 (Ha/Bohr) +Maximum force : 1.6255960375E+01 (Ha/Bohr) +Pressure : 2.6562247997E+04 (GPa) +Maximum stress : 2.6875014055E+04 (GPa) +Pressure : 2.6562238257E+04 (GPa) +MD step time : 0.026 (sec) +=================================================================== + Self Consistent Field (SCF#176) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -6.4912158420E+01 6.115E-02 2.045 +2 -6.4910829931E+01 4.223E-02 2.046 +3 -6.4909599960E+01 1.448E-03 2.045 +4 -6.4909596264E+01 2.310E-04 2.039 +Total number of SCF: 4 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -6.4909596264E+01 (Ha/atom) +Total free energy : -4.1542141609E+03 (Ha) +Band structure energy : 1.0488226480E+02 (Ha) +Exchange correlation energy : -3.3324263098E+02 (Ha) +Self and correction energy : -3.0681655638E+03 (Ha) +-Entropy*kb*T : -3.0110495897E+03 (Ha) +Fermi level : -2.8915200780E+00 (Ha) +RMS force : 4.8237990759E+00 (Ha/Bohr) +Maximum force : 1.5704440423E+01 (Ha/Bohr) +Time for force calculation : 2.074 (sec) +Pressure : 2.5945299014E+04 (GPa) +Maximum stress : 2.6120120235E+04 (GPa) +Time for stress calculation : 0.156 (sec) +MD step time : 10.640 (sec) +==================================================================== + Energy and force calculation (MLFF #177) +==================================================================== +Free energy per atom : -6.4873365243E+01 (Ha/atom) +Total free energy : -4.1518953755E+03 (Ha) +RMS force : 4.9759681815E+00 (Ha/Bohr) +Maximum force : 1.4886044350E+01 (Ha/Bohr) +Pressure : 2.6362615668E+04 (GPa) +Maximum stress : 2.6692100696E+04 (GPa) +Pressure : 2.6362606001E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #178) +==================================================================== +Free energy per atom : -6.4889851393E+01 (Ha/atom) +Total free energy : -4.1529504891E+03 (Ha) +RMS force : 4.9500498847E+00 (Ha/Bohr) +Maximum force : 1.4482624228E+01 (Ha/Bohr) +Pressure : 2.6382453834E+04 (GPa) +Maximum stress : 2.6729050688E+04 (GPa) +Pressure : 2.6382444160E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #179) +==================================================================== +Free energy per atom : -6.4904455849E+01 (Ha/atom) +Total free energy : -4.1538851743E+03 (Ha) +RMS force : 4.9289172552E+00 (Ha/Bohr) +Maximum force : 1.3958294944E+01 (Ha/Bohr) +Pressure : 2.6397200128E+04 (GPa) +Maximum stress : 2.6761248073E+04 (GPa) +Pressure : 2.6397190449E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #180) +==================================================================== +Free energy per atom : -6.4916821211E+01 (Ha/atom) +Total free energy : -4.1546765575E+03 (Ha) +RMS force : 4.9111737318E+00 (Ha/Bohr) +Maximum force : 1.3233486903E+01 (Ha/Bohr) +Pressure : 2.6402537592E+04 (GPa) +Maximum stress : 2.6782112162E+04 (GPa) +Pressure : 2.6402527911E+04 (GPa) +MD step time : 0.028 (sec) +==================================================================== + Energy and force calculation (MLFF #181) +==================================================================== +Free energy per atom : -6.4926604367E+01 (Ha/atom) +Total free energy : -4.1553026795E+03 (Ha) +RMS force : 4.8967861934E+00 (Ha/Bohr) +Maximum force : 1.2334259442E+01 (Ha/Bohr) +Pressure : 2.6402108514E+04 (GPa) +Maximum stress : 2.6793576933E+04 (GPa) +Pressure : 2.6402098833E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #182) +==================================================================== +Free energy per atom : -6.4933534800E+01 (Ha/atom) +Total free energy : -4.1557462272E+03 (Ha) +RMS force : 4.8860365179E+00 (Ha/Bohr) +Maximum force : 1.1666160504E+01 (Ha/Bohr) +Pressure : 2.6397190064E+04 (GPa) +Maximum stress : 2.6799272257E+04 (GPa) +Pressure : 2.6397180385E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #183) +==================================================================== +Free energy per atom : -6.4937441839E+01 (Ha/atom) +Total free energy : -4.1559962777E+03 (Ha) +RMS force : 4.8793630493E+00 (Ha/Bohr) +Maximum force : 1.1907268520E+01 (Ha/Bohr) +Pressure : 2.6383862231E+04 (GPa) +Maximum stress : 2.6795821045E+04 (GPa) +Pressure : 2.6383852557E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #184) +==================================================================== +Free energy per atom : -6.4938262620E+01 (Ha/atom) +Total free energy : -4.1560488077E+03 (Ha) +RMS force : 4.8771777892E+00 (Ha/Bohr) +Maximum force : 1.2145580378E+01 (Ha/Bohr) +Pressure : 2.6361321020E+04 (GPa) +Maximum stress : 2.6783910610E+04 (GPa) +Pressure : 2.6361311354E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #185) +==================================================================== +Free energy per atom : -6.4936059525E+01 (Ha/atom) +Total free energy : -4.1559078096E+03 (Ha) +RMS force : 4.8802899173E+00 (Ha/Bohr) +Maximum force : 1.2374163426E+01 (Ha/Bohr) +Pressure : 2.6327066176E+04 (GPa) +Maximum stress : 2.6761520673E+04 (GPa) +Pressure : 2.6327056523E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #186) +==================================================================== +Free energy per atom : -6.4930998926E+01 (Ha/atom) +Total free energy : -4.1555839312E+03 (Ha) +RMS force : 4.8886033839E+00 (Ha/Bohr) +Maximum force : 1.2583441648E+01 (Ha/Bohr) +Pressure : 2.6281252644E+04 (GPa) +Maximum stress : 2.6724625608E+04 (GPa) +Pressure : 2.6281243007E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #187) +==================================================================== +Free energy per atom : -6.4923357704E+01 (Ha/atom) +Total free energy : -4.1550948931E+03 (Ha) +RMS force : 4.9027828453E+00 (Ha/Bohr) +Maximum force : 1.2765539616E+01 (Ha/Bohr) +Pressure : 2.6222401501E+04 (GPa) +Maximum stress : 2.6674421022E+04 (GPa) +Pressure : 2.6222391886E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #188) +==================================================================== +Free energy per atom : -6.4913545736E+01 (Ha/atom) +Total free energy : -4.1544669271E+03 (Ha) +RMS force : 4.9239222005E+00 (Ha/Bohr) +Maximum force : 1.2956540164E+01 (Ha/Bohr) +Pressure : 2.6157066408E+04 (GPa) +Maximum stress : 2.6620543261E+04 (GPa) +Pressure : 2.6157056817E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #189) +==================================================================== +Free energy per atom : -6.4902077562E+01 (Ha/atom) +Total free energy : -4.1537329640E+03 (Ha) +RMS force : 4.9533947945E+00 (Ha/Bohr) +Maximum force : 1.3814941943E+01 (Ha/Bohr) +Pressure : 2.6086675257E+04 (GPa) +Maximum stress : 2.6565094735E+04 (GPa) +Pressure : 2.6086665691E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #190) +==================================================================== +Free energy per atom : -6.4889532218E+01 (Ha/atom) +Total free energy : -4.1529300620E+03 (Ha) +RMS force : 4.9911610336E+00 (Ha/Bohr) +Maximum force : 1.4592590690E+01 (Ha/Bohr) +Pressure : 2.6010260592E+04 (GPa) +Maximum stress : 2.6508886483E+04 (GPa) +Pressure : 2.6010251055E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #191) +==================================================================== +Free energy per atom : -6.4876539985E+01 (Ha/atom) +Total free energy : -4.1520985590E+03 (Ha) +RMS force : 5.0346871412E+00 (Ha/Bohr) +Maximum force : 1.5274640383E+01 (Ha/Bohr) +Pressure : 2.5933679595E+04 (GPa) +Maximum stress : 2.6453651632E+04 (GPa) +Pressure : 2.5933670085E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #192) +==================================================================== +Free energy per atom : -6.4863709404E+01 (Ha/atom) +Total free energy : -4.1512774018E+03 (Ha) +RMS force : 5.0801457417E+00 (Ha/Bohr) +Maximum force : 1.5853388087E+01 (Ha/Bohr) +Pressure : 2.5854848319E+04 (GPa) +Maximum stress : 2.6398003344E+04 (GPa) +Pressure : 2.5854838839E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #193) +==================================================================== +Free energy per atom : -6.4851634803E+01 (Ha/atom) +Total free energy : -4.1505046274E+03 (Ha) +RMS force : 5.1240926745E+00 (Ha/Bohr) +Maximum force : 1.6319835280E+01 (Ha/Bohr) +Pressure : 2.5779844127E+04 (GPa) +Maximum stress : 2.6346818537E+04 (GPa) +Pressure : 2.5779834674E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #194) +==================================================================== +Free energy per atom : -6.4840865686E+01 (Ha/atom) +Total free energy : -4.1498154039E+03 (Ha) +RMS force : 5.1631987799E+00 (Ha/Bohr) +Maximum force : 1.6666028427E+01 (Ha/Bohr) +Pressure : 2.5709334761E+04 (GPa) +Maximum stress : 2.6298606627E+04 (GPa) +Pressure : 2.5709325334E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #195) +==================================================================== +Free energy per atom : -6.4831889679E+01 (Ha/atom) +Total free energy : -4.1492409395E+03 (Ha) +RMS force : 5.1953298712E+00 (Ha/Bohr) +Maximum force : 1.6895575919E+01 (Ha/Bohr) +Pressure : 2.5642672738E+04 (GPa) +Maximum stress : 2.6252024414E+04 (GPa) +Pressure : 2.5642663336E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #196) +==================================================================== +Free energy per atom : -6.4825105754E+01 (Ha/atom) +Total free energy : -4.1488067683E+03 (Ha) +RMS force : 5.2182327753E+00 (Ha/Bohr) +Maximum force : 1.7013112808E+01 (Ha/Bohr) +Pressure : 2.5578977302E+04 (GPa) +Maximum stress : 2.6206952960E+04 (GPa) +Pressure : 2.5578967923E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #197) +==================================================================== +Free energy per atom : -6.4820808053E+01 (Ha/atom) +Total free energy : -4.1485317154E+03 (Ha) +RMS force : 5.2297688441E+00 (Ha/Bohr) +Maximum force : 1.7029351971E+01 (Ha/Bohr) +Pressure : 2.5520645268E+04 (GPa) +Maximum stress : 2.6166576365E+04 (GPa) +Pressure : 2.5520635910E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #198) +==================================================================== +Free energy per atom : -6.4819205335E+01 (Ha/atom) +Total free energy : -4.1484291415E+03 (Ha) +RMS force : 5.2282207064E+00 (Ha/Bohr) +Maximum force : 1.6957417932E+01 (Ha/Bohr) +Pressure : 2.5468836663E+04 (GPa) +Maximum stress : 2.6132073288E+04 (GPa) +Pressure : 2.5468827324E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #199) +==================================================================== +Free energy per atom : -6.4820419867E+01 (Ha/atom) +Total free energy : -4.1485068715E+03 (Ha) +RMS force : 5.2140493058E+00 (Ha/Bohr) +Maximum force : 1.6808316975E+01 (Ha/Bohr) +Pressure : 2.5426935194E+04 (GPa) +Maximum stress : 2.6101684963E+04 (GPa) +Pressure : 2.5426925871E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #200) +==================================================================== +Free energy per atom : -6.4824481557E+01 (Ha/atom) +Total free energy : -4.1487668197E+03 (Ha) +RMS force : 5.1886479953E+00 (Ha/Bohr) +Maximum force : 1.6595762301E+01 (Ha/Bohr) +Pressure : 2.5396368467E+04 (GPa) +Maximum stress : 2.6077189510E+04 (GPa) +Pressure : 2.5396359155E+04 (GPa) +MD step time : 0.028 (sec) +==================================================================== + Energy and force calculation (MLFF #201) +==================================================================== +Free energy per atom : -6.4831304659E+01 (Ha/atom) +Total free energy : -4.1492034982E+03 (Ha) +RMS force : 5.1533072998E+00 (Ha/Bohr) +Maximum force : 1.6335533542E+01 (Ha/Bohr) +Pressure : 2.5375703750E+04 (GPa) +Maximum stress : 2.6057899412E+04 (GPa) +Pressure : 2.5375694445E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #202) +==================================================================== +Free energy per atom : -6.4840720553E+01 (Ha/atom) +Total free energy : -4.1498061154E+03 (Ha) +RMS force : 5.1096209129E+00 (Ha/Bohr) +Maximum force : 1.6042463474E+01 (Ha/Bohr) +Pressure : 2.5365242622E+04 (GPa) +Maximum stress : 2.6046171253E+04 (GPa) +Pressure : 2.5365233321E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #203) +==================================================================== +Free energy per atom : -6.4852488279E+01 (Ha/atom) +Total free energy : -4.1505592498E+03 (Ha) +RMS force : 5.0596857322E+00 (Ha/Bohr) +Maximum force : 1.5721983557E+01 (Ha/Bohr) +Pressure : 2.5365195487E+04 (GPa) +Maximum stress : 2.6038519016E+04 (GPa) +Pressure : 2.5365186186E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #204) +==================================================================== +Free energy per atom : -6.4866275134E+01 (Ha/atom) +Total free energy : -4.1514416086E+03 (Ha) +RMS force : 5.0054682839E+00 (Ha/Bohr) +Maximum force : 1.5384644025E+01 (Ha/Bohr) +Pressure : 2.5376691119E+04 (GPa) +Maximum stress : 2.6040209440E+04 (GPa) +Pressure : 2.5376681814E+04 (GPa) +MD step time : 0.033 (sec) +==================================================================== + Energy and force calculation (MLFF #205) +==================================================================== +Free energy per atom : -6.4881688117E+01 (Ha/atom) +Total free energy : -4.1524280395E+03 (Ha) +RMS force : 4.9477115439E+00 (Ha/Bohr) +Maximum force : 1.5034805810E+01 (Ha/Bohr) +Pressure : 2.5397199145E+04 (GPa) +Maximum stress : 2.6047865621E+04 (GPa) +Pressure : 2.5397189832E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #206) +==================================================================== +Free energy per atom : -6.4898302561E+01 (Ha/atom) +Total free energy : -4.1534913639E+03 (Ha) +RMS force : 4.8881615378E+00 (Ha/Bohr) +Maximum force : 1.4677945241E+01 (Ha/Bohr) +Pressure : 2.5429090335E+04 (GPa) +Maximum stress : 2.6061949942E+04 (GPa) +Pressure : 2.5429081011E+04 (GPa) +MD step time : 0.030 (sec) +==================================================================== + Energy and force calculation (MLFF #207) +==================================================================== +Free energy per atom : -6.4915661508E+01 (Ha/atom) +Total free energy : -4.1546023365E+03 (Ha) +RMS force : 4.8288772556E+00 (Ha/Bohr) +Maximum force : 1.4317006337E+01 (Ha/Bohr) +Pressure : 2.5469395819E+04 (GPa) +Maximum stress : 2.6080469245E+04 (GPa) +Pressure : 2.5469386480E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #208) +==================================================================== +Free energy per atom : -6.4933278637E+01 (Ha/atom) +Total free energy : -4.1557298328E+03 (Ha) +RMS force : 4.7720836804E+00 (Ha/Bohr) +Maximum force : 1.3951059955E+01 (Ha/Bohr) +Pressure : 2.5515698623E+04 (GPa) +Maximum stress : 2.6102909955E+04 (GPa) +Pressure : 2.5515689267E+04 (GPa) +MD step time : 0.037 (sec) +==================================================================== + Energy and force calculation (MLFF #209) +==================================================================== +Free energy per atom : -6.4950656486E+01 (Ha/atom) +Total free energy : -4.1568420151E+03 (Ha) +RMS force : 4.7185141904E+00 (Ha/Bohr) +Maximum force : 1.3581280929E+01 (Ha/Bohr) +Pressure : 2.5565719582E+04 (GPa) +Maximum stress : 2.6126515939E+04 (GPa) +Pressure : 2.5565710208E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #210) +==================================================================== +Free energy per atom : -6.4967328419E+01 (Ha/atom) +Total free energy : -4.1579090188E+03 (Ha) +RMS force : 4.6688030007E+00 (Ha/Bohr) +Maximum force : 1.3201688650E+01 (Ha/Bohr) +Pressure : 2.5619434818E+04 (GPa) +Maximum stress : 2.6150247106E+04 (GPa) +Pressure : 2.5619425424E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #211) +==================================================================== +Free energy per atom : -6.4982865693E+01 (Ha/atom) +Total free energy : -4.1589034043E+03 (Ha) +RMS force : 4.6236906458E+00 (Ha/Bohr) +Maximum force : 1.2806909142E+01 (Ha/Bohr) +Pressure : 2.5677362838E+04 (GPa) +Maximum stress : 2.6176255323E+04 (GPa) +Pressure : 2.5677353423E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #212) +==================================================================== +Free energy per atom : -6.4996865569E+01 (Ha/atom) +Total free energy : -4.1597993964E+03 (Ha) +RMS force : 4.5842141385E+00 (Ha/Bohr) +Maximum force : 1.2393534452E+01 (Ha/Bohr) +Pressure : 2.5734707575E+04 (GPa) +Maximum stress : 2.6201386658E+04 (GPa) +Pressure : 2.5734698139E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #213) +==================================================================== +Free energy per atom : -6.5009007597E+01 (Ha/atom) +Total free energy : -4.1605764862E+03 (Ha) +RMS force : 4.5512937077E+00 (Ha/Bohr) +Maximum force : 1.1958337082E+01 (Ha/Bohr) +Pressure : 2.5788183409E+04 (GPa) +Maximum stress : 2.6221087778E+04 (GPa) +Pressure : 2.5788173953E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #214) +==================================================================== +Free energy per atom : -6.5019060849E+01 (Ha/atom) +Total free energy : -4.1612198944E+03 (Ha) +RMS force : 4.5254071712E+00 (Ha/Bohr) +Maximum force : 1.1498048949E+01 (Ha/Bohr) +Pressure : 2.5835304265E+04 (GPa) +Maximum stress : 2.6231943351E+04 (GPa) +Pressure : 2.5835294792E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #215) +==================================================================== +Free energy per atom : -6.5026892638E+01 (Ha/atom) +Total free energy : -4.1617211288E+03 (Ha) +RMS force : 4.5066144094E+00 (Ha/Bohr) +Maximum force : 1.1008391122E+01 (Ha/Bohr) +Pressure : 2.5871087969E+04 (GPa) +Maximum stress : 2.6231471985E+04 (GPa) +Pressure : 2.5871078482E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #216) +==================================================================== +Free energy per atom : -6.5032406142E+01 (Ha/atom) +Total free energy : -4.1620739931E+03 (Ha) +RMS force : 4.4965808907E+00 (Ha/Bohr) +Maximum force : 1.0489793638E+01 (Ha/Bohr) +Pressure : 2.5900999702E+04 (GPa) +Maximum stress : 2.6225990152E+04 (GPa) +Pressure : 2.5900990204E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #217) +==================================================================== +Free energy per atom : -6.5035572886E+01 (Ha/atom) +Total free energy : -4.1622766647E+03 (Ha) +RMS force : 4.4990714786E+00 (Ha/Bohr) +Maximum force : 9.9407157572E+00 (Ha/Bohr) +Pressure : 2.5925110098E+04 (GPa) +Maximum stress : 2.6217402358E+04 (GPa) +Pressure : 2.5925100592E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #218) +==================================================================== +Free energy per atom : -6.5036423152E+01 (Ha/atom) +Total free energy : -4.1623310817E+03 (Ha) +RMS force : 4.5109466144E+00 (Ha/Bohr) +Maximum force : 9.7012717456E+00 (Ha/Bohr) +Pressure : 2.5939668354E+04 (GPa) +Maximum stress : 2.6206009480E+04 (GPa) +Pressure : 2.5939658842E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #219) +==================================================================== +Free energy per atom : -6.5035032571E+01 (Ha/atom) +Total free energy : -4.1622420846E+03 (Ha) +RMS force : 4.5276396030E+00 (Ha/Bohr) +Maximum force : 1.0031696188E+01 (Ha/Bohr) +Pressure : 2.5950301517E+04 (GPa) +Maximum stress : 2.6197899938E+04 (GPa) +Pressure : 2.5950292002E+04 (GPa) +MD step time : 0.028 (sec) +==================================================================== + Energy and force calculation (MLFF #220) +==================================================================== +Free energy per atom : -6.5031458320E+01 (Ha/atom) +Total free energy : -4.1620133325E+03 (Ha) +RMS force : 4.5471544898E+00 (Ha/Bohr) +Maximum force : 1.0328843498E+01 (Ha/Bohr) +Pressure : 2.5957107068E+04 (GPa) +Maximum stress : 2.6190354833E+04 (GPa) +Pressure : 2.5957097550E+04 (GPa) +MD step time : 0.028 (sec) +==================================================================== + Energy and force calculation (MLFF #221) +==================================================================== +Free energy per atom : -6.5025733267E+01 (Ha/atom) +Total free energy : -4.1616469291E+03 (Ha) +RMS force : 4.5694864690E+00 (Ha/Bohr) +Maximum force : 1.0587999191E+01 (Ha/Bohr) +Pressure : 2.5959615673E+04 (GPa) +Maximum stress : 2.6184605359E+04 (GPa) +Pressure : 2.5959606154E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #222) +==================================================================== +Free energy per atom : -6.5017850709E+01 (Ha/atom) +Total free energy : -4.1611424454E+03 (Ha) +RMS force : 4.5967490105E+00 (Ha/Bohr) +Maximum force : 1.0807836140E+01 (Ha/Bohr) +Pressure : 2.5959333791E+04 (GPa) +Maximum stress : 2.6182078722E+04 (GPa) +Pressure : 2.5959324272E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #223) +==================================================================== +Free energy per atom : -6.5007790500E+01 (Ha/atom) +Total free energy : -4.1604985920E+03 (Ha) +RMS force : 4.6343234033E+00 (Ha/Bohr) +Maximum force : 1.0985361017E+01 (Ha/Bohr) +Pressure : 2.5957502656E+04 (GPa) +Maximum stress : 2.6183700389E+04 (GPa) +Pressure : 2.5957493138E+04 (GPa) +MD step time : 0.029 (sec) +==================================================================== + Energy and force calculation (MLFF #224) +==================================================================== +Free energy per atom : -6.4995524619E+01 (Ha/atom) +Total free energy : -4.1597135756E+03 (Ha) +RMS force : 4.6906826078E+00 (Ha/Bohr) +Maximum force : 1.1121781425E+01 (Ha/Bohr) +Pressure : 2.5955923152E+04 (GPa) +Maximum stress : 2.6189600918E+04 (GPa) +Pressure : 2.5955913635E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #225) +==================================================================== +Free energy per atom : -6.4981050693E+01 (Ha/atom) +Total free energy : -4.1587872444E+03 (Ha) +RMS force : 4.7661679743E+00 (Ha/Bohr) +Maximum force : 1.1218896373E+01 (Ha/Bohr) +Pressure : 2.5951280697E+04 (GPa) +Maximum stress : 2.6194774439E+04 (GPa) +Pressure : 2.5951271181E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #226) +==================================================================== +Free energy per atom : -6.4964428513E+01 (Ha/atom) +Total free energy : -4.1577234248E+03 (Ha) +RMS force : 4.8552060290E+00 (Ha/Bohr) +Maximum force : 1.1280555168E+01 (Ha/Bohr) +Pressure : 2.5944136777E+04 (GPa) +Maximum stress : 2.6202654455E+04 (GPa) +Pressure : 2.5944127264E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #227) +==================================================================== +Free energy per atom : -6.4945853860E+01 (Ha/atom) +Total free energy : -4.1565346470E+03 (Ha) +RMS force : 4.9532369553E+00 (Ha/Bohr) +Maximum force : 1.1310311962E+01 (Ha/Bohr) +Pressure : 2.5931580201E+04 (GPa) +Maximum stress : 2.6207807883E+04 (GPa) +Pressure : 2.5931570693E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #228) +==================================================================== +Free energy per atom : -6.4925684219E+01 (Ha/atom) +Total free energy : -4.1552437900E+03 (Ha) +RMS force : 5.0562919624E+00 (Ha/Bohr) +Maximum force : 1.1313888018E+01 (Ha/Bohr) +Pressure : 2.5913355557E+04 (GPa) +Maximum stress : 2.6207113278E+04 (GPa) +Pressure : 2.5913346055E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #229) +==================================================================== +Free energy per atom : -6.4904522186E+01 (Ha/atom) +Total free energy : -4.1538894199E+03 (Ha) +RMS force : 5.1591669782E+00 (Ha/Bohr) +Maximum force : 1.1300610779E+01 (Ha/Bohr) +Pressure : 2.5890301818E+04 (GPa) +Maximum stress : 2.6200441904E+04 (GPa) +Pressure : 2.5890292324E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #230) +==================================================================== +Free energy per atom : -6.4883179251E+01 (Ha/atom) +Total free energy : -4.1525234720E+03 (Ha) +RMS force : 5.2566886641E+00 (Ha/Bohr) +Maximum force : 1.1894526422E+01 (Ha/Bohr) +Pressure : 2.5863022632E+04 (GPa) +Maximum stress : 2.6185870436E+04 (GPa) +Pressure : 2.5863013149E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #231) +==================================================================== +Free energy per atom : -6.4862611776E+01 (Ha/atom) +Total free energy : -4.1512071537E+03 (Ha) +RMS force : 5.3444512709E+00 (Ha/Bohr) +Maximum force : 1.2974340901E+01 (Ha/Bohr) +Pressure : 2.5833562427E+04 (GPa) +Maximum stress : 2.6160201158E+04 (GPa) +Pressure : 2.5833552954E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #232) +==================================================================== +Free energy per atom : -6.4843858814E+01 (Ha/atom) +Total free energy : -4.1500069641E+03 (Ha) +RMS force : 5.4200852802E+00 (Ha/Bohr) +Maximum force : 1.3859315433E+01 (Ha/Bohr) +Pressure : 2.5805838834E+04 (GPa) +Maximum stress : 2.6126568529E+04 (GPa) +Pressure : 2.5805829371E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #233) +==================================================================== +Free energy per atom : -6.4827975681E+01 (Ha/atom) +Total free energy : -4.1489904436E+03 (Ha) +RMS force : 5.4818231916E+00 (Ha/Bohr) +Maximum force : 1.4509080183E+01 (Ha/Bohr) +Pressure : 2.5786073455E+04 (GPa) +Maximum stress : 2.6091342699E+04 (GPa) +Pressure : 2.5786064000E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #234) +==================================================================== +Free energy per atom : -6.4815924957E+01 (Ha/atom) +Total free energy : -4.1482191973E+03 (Ha) +RMS force : 5.5256768354E+00 (Ha/Bohr) +Maximum force : 1.4908946418E+01 (Ha/Bohr) +Pressure : 2.5776538195E+04 (GPa) +Maximum stress : 2.6057518995E+04 (GPa) +Pressure : 2.5776528743E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #235) +==================================================================== +Free energy per atom : -6.4808495116E+01 (Ha/atom) +Total free energy : -4.1477436874E+03 (Ha) +RMS force : 5.5501392984E+00 (Ha/Bohr) +Maximum force : 1.5062229745E+01 (Ha/Bohr) +Pressure : 2.5781990912E+04 (GPa) +Maximum stress : 2.6031473763E+04 (GPa) +Pressure : 2.5781981458E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #236) +==================================================================== +Free energy per atom : -6.4806235208E+01 (Ha/atom) +Total free energy : -4.1475990533E+03 (Ha) +RMS force : 5.5557382115E+00 (Ha/Bohr) +Maximum force : 1.4987336006E+01 (Ha/Bohr) +Pressure : 2.5798170255E+04 (GPa) +Maximum stress : 2.6009904240E+04 (GPa) +Pressure : 2.5798160796E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #237) +==================================================================== +Free energy per atom : -6.4809428445E+01 (Ha/atom) +Total free energy : -4.1478034205E+03 (Ha) +RMS force : 5.5437042550E+00 (Ha/Bohr) +Maximum force : 1.4709604612E+01 (Ha/Bohr) +Pressure : 2.5830363367E+04 (GPa) +Maximum stress : 2.5999394363E+04 (GPa) +Pressure : 2.5830353896E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #238) +==================================================================== +Free energy per atom : -6.4818085885E+01 (Ha/atom) +Total free energy : -4.1483574966E+03 (Ha) +RMS force : 5.5148606702E+00 (Ha/Bohr) +Maximum force : 1.4249958376E+01 (Ha/Bohr) +Pressure : 2.5879666289E+04 (GPa) +Maximum stress : 2.5999809728E+04 (GPa) +Pressure : 2.5879656800E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #239) +==================================================================== +Free energy per atom : -6.4831950213E+01 (Ha/atom) +Total free energy : -4.1492448136E+03 (Ha) +RMS force : 5.4695484544E+00 (Ha/Bohr) +Maximum force : 1.3628377368E+01 (Ha/Bohr) +Pressure : 2.5945062158E+04 (GPa) +Maximum stress : 2.6010791390E+04 (GPa) +Pressure : 2.5945052645E+04 (GPa) +MD step time : 0.028 (sec) +==================================================================== + Energy and force calculation (MLFF #240) +==================================================================== +Free energy per atom : -6.4850555512E+01 (Ha/atom) +Total free energy : -4.1504355527E+03 (Ha) +RMS force : 5.4081576949E+00 (Ha/Bohr) +Maximum force : 1.2863887801E+01 (Ha/Bohr) +Pressure : 2.6022528827E+04 (GPa) +Maximum stress : 2.6145384428E+04 (GPa) +Pressure : 2.6022519285E+04 (GPa) +MD step time : 0.028 (sec) +==================================================================== + Energy and force calculation (MLFF #241) +==================================================================== +Free energy per atom : -6.4873257421E+01 (Ha/atom) +Total free energy : -4.1518884750E+03 (Ha) +RMS force : 5.3315976941E+00 (Ha/Bohr) +Maximum force : 1.2824501305E+01 (Ha/Bohr) +Pressure : 2.6107531967E+04 (GPa) +Maximum stress : 2.6309335020E+04 (GPa) +Pressure : 2.6107522394E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #242) +==================================================================== +Free energy per atom : -6.4899252207E+01 (Ha/atom) +Total free energy : -4.1535521412E+03 (Ha) +RMS force : 5.2406137607E+00 (Ha/Bohr) +Maximum force : 1.3264479793E+01 (Ha/Bohr) +Pressure : 2.6196539539E+04 (GPa) +Maximum stress : 2.6481668223E+04 (GPa) +Pressure : 2.6196529934E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #243) +==================================================================== +Free energy per atom : -6.4927640141E+01 (Ha/atom) +Total free energy : -4.1553689690E+03 (Ha) +RMS force : 5.1369074736E+00 (Ha/Bohr) +Maximum force : 1.3678711445E+01 (Ha/Bohr) +Pressure : 2.6286211224E+04 (GPa) +Maximum stress : 2.6656668576E+04 (GPa) +Pressure : 2.6286201586E+04 (GPa) +MD step time : 0.032 (sec) +==================================================================== + Energy and force calculation (MLFF #244) +==================================================================== +Free energy per atom : -6.4957512723E+01 (Ha/atom) +Total free energy : -4.1572808143E+03 (Ha) +RMS force : 5.0238712864E+00 (Ha/Bohr) +Maximum force : 1.4054184799E+01 (Ha/Bohr) +Pressure : 2.6372756617E+04 (GPa) +Maximum stress : 2.6828133567E+04 (GPa) +Pressure : 2.6372746947E+04 (GPa) +MD step time : 0.040 (sec) +==================================================================== + Energy and force calculation (MLFF #245) +==================================================================== +Free energy per atom : -6.4988006441E+01 (Ha/atom) +Total free energy : -4.1592324122E+03 (Ha) +RMS force : 4.9062876135E+00 (Ha/Bohr) +Maximum force : 1.4381844127E+01 (Ha/Bohr) +Pressure : 2.6449581660E+04 (GPa) +Maximum stress : 2.6985184815E+04 (GPa) +Pressure : 2.6449571962E+04 (GPa) +MD step time : 0.028 (sec) +==================================================================== + Energy and force calculation (MLFF #246) +==================================================================== +Free energy per atom : -6.5018303946E+01 (Ha/atom) +Total free energy : -4.1611714525E+03 (Ha) +RMS force : 4.7910530790E+00 (Ha/Bohr) +Maximum force : 1.4651191914E+01 (Ha/Bohr) +Pressure : 2.6515420568E+04 (GPa) +Maximum stress : 2.7122506607E+04 (GPa) +Pressure : 2.6515410846E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #247) +==================================================================== +Free energy per atom : -6.5047676702E+01 (Ha/atom) +Total free energy : -4.1630513089E+03 (Ha) +RMS force : 4.6861001827E+00 (Ha/Bohr) +Maximum force : 1.4852094419E+01 (Ha/Bohr) +Pressure : 2.6568118379E+04 (GPa) +Maximum stress : 2.7236635862E+04 (GPa) +Pressure : 2.6568108637E+04 (GPa) +MD step time : 0.042 (sec) +==================================================================== + Energy and force calculation (MLFF #248) +==================================================================== +Free energy per atom : -6.5075498749E+01 (Ha/atom) +Total free energy : -4.1648319199E+03 (Ha) +RMS force : 4.5968625696E+00 (Ha/Bohr) +Maximum force : 1.4976671581E+01 (Ha/Bohr) +Pressure : 2.6610204212E+04 (GPa) +Maximum stress : 2.7333561720E+04 (GPa) +Pressure : 2.6610194455E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #249) +==================================================================== +Free energy per atom : -6.5101291302E+01 (Ha/atom) +Total free energy : -4.1664826433E+03 (Ha) +RMS force : 4.5233488129E+00 (Ha/Bohr) +Maximum force : 1.5017816189E+01 (Ha/Bohr) +Pressure : 2.6641214376E+04 (GPa) +Maximum stress : 2.7409217510E+04 (GPa) +Pressure : 2.6641204608E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #250) +==================================================================== +Free energy per atom : -6.5124714198E+01 (Ha/atom) +Total free energy : -4.1679817087E+03 (Ha) +RMS force : 4.4637240926E+00 (Ha/Bohr) +Maximum force : 1.4968806604E+01 (Ha/Bohr) +Pressure : 2.6661616945E+04 (GPa) +Maximum stress : 2.7463618952E+04 (GPa) +Pressure : 2.6661607169E+04 (GPa) +MD step time : 0.037 (sec) +==================================================================== + Energy and force calculation (MLFF #251) +==================================================================== +Free energy per atom : -6.5145551607E+01 (Ha/atom) +Total free energy : -4.1693153029E+03 (Ha) +RMS force : 4.4160702246E+00 (Ha/Bohr) +Maximum force : 1.4823452513E+01 (Ha/Bohr) +Pressure : 2.6671482437E+04 (GPa) +Maximum stress : 2.7497061667E+04 (GPa) +Pressure : 2.6671472657E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #252) +==================================================================== +Free energy per atom : -6.5163695995E+01 (Ha/atom) +Total free energy : -4.1704765437E+03 (Ha) +RMS force : 4.3796470499E+00 (Ha/Bohr) +Maximum force : 1.4580855870E+01 (Ha/Bohr) +Pressure : 2.6672058386E+04 (GPa) +Maximum stress : 2.7511886024E+04 (GPa) +Pressure : 2.6672048606E+04 (GPa) +MD step time : 0.029 (sec) +==================================================================== + Energy and force calculation (MLFF #253) +==================================================================== +Free energy per atom : -6.5179137211E+01 (Ha/atom) +Total free energy : -4.1714647815E+03 (Ha) +RMS force : 4.3545192306E+00 (Ha/Bohr) +Maximum force : 1.4242975507E+01 (Ha/Bohr) +Pressure : 2.6662170230E+04 (GPa) +Maximum stress : 2.7504806403E+04 (GPa) +Pressure : 2.6662160454E+04 (GPa) +MD step time : 0.029 (sec) +==================================================================== + Energy and force calculation (MLFF #254) +==================================================================== +Free energy per atom : -6.5191954357E+01 (Ha/atom) +Total free energy : -4.1722850789E+03 (Ha) +RMS force : 4.3408344307E+00 (Ha/Bohr) +Maximum force : 1.3815154948E+01 (Ha/Bohr) +Pressure : 2.6643978019E+04 (GPa) +Maximum stress : 2.7478651679E+04 (GPa) +Pressure : 2.6643968249E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #255) +==================================================================== +Free energy per atom : -6.5202268947E+01 (Ha/atom) +Total free energy : -4.1729452126E+03 (Ha) +RMS force : 4.3368535414E+00 (Ha/Bohr) +Maximum force : 1.3301465927E+01 (Ha/Bohr) +Pressure : 2.6621718365E+04 (GPa) +Maximum stress : 2.7441447129E+04 (GPa) +Pressure : 2.6621708604E+04 (GPa) +MD step time : 0.036 (sec) +==================================================================== + Energy and force calculation (MLFF #256) +==================================================================== +Free energy per atom : -6.5210228780E+01 (Ha/atom) +Total free energy : -4.1734546419E+03 (Ha) +RMS force : 4.3408428398E+00 (Ha/Bohr) +Maximum force : 1.2713089999E+01 (Ha/Bohr) +Pressure : 2.6593685648E+04 (GPa) +Maximum stress : 2.7393368044E+04 (GPa) +Pressure : 2.6593675897E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #257) +==================================================================== +Free energy per atom : -6.5216006728E+01 (Ha/atom) +Total free energy : -4.1738244306E+03 (Ha) +RMS force : 4.3544876059E+00 (Ha/Bohr) +Maximum force : 1.2064764349E+01 (Ha/Bohr) +Pressure : 2.6563971189E+04 (GPa) +Maximum stress : 2.7339223412E+04 (GPa) +Pressure : 2.6563961449E+04 (GPa) +MD step time : 0.028 (sec) +==================================================================== + Energy and force calculation (MLFF #258) +==================================================================== +Free energy per atom : -6.5219769366E+01 (Ha/atom) +Total free energy : -4.1740652394E+03 (Ha) +RMS force : 4.3789024991E+00 (Ha/Bohr) +Maximum force : 1.1371083815E+01 (Ha/Bohr) +Pressure : 2.6530267744E+04 (GPa) +Maximum stress : 2.7277477538E+04 (GPa) +Pressure : 2.6530258016E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #259) +==================================================================== +Free energy per atom : -6.5221687527E+01 (Ha/atom) +Total free energy : -4.1741880017E+03 (Ha) +RMS force : 4.4089003593E+00 (Ha/Bohr) +Maximum force : 1.0650577069E+01 (Ha/Bohr) +Pressure : 2.6497569088E+04 (GPa) +Maximum stress : 2.7212991047E+04 (GPa) +Pressure : 2.6497559372E+04 (GPa) +MD step time : 0.031 (sec) +==================================================================== + Energy and force calculation (MLFF #260) +==================================================================== +Free energy per atom : -6.5221926844E+01 (Ha/atom) +Total free energy : -4.1742033180E+03 (Ha) +RMS force : 4.4416067804E+00 (Ha/Bohr) +Maximum force : 1.0285159222E+01 (Ha/Bohr) +Pressure : 2.6461988598E+04 (GPa) +Maximum stress : 2.7142817897E+04 (GPa) +Pressure : 2.6461978895E+04 (GPa) +MD step time : 0.033 (sec) +==================================================================== + Energy and force calculation (MLFF #261) +==================================================================== +Free energy per atom : -6.5220649662E+01 (Ha/atom) +Total free energy : -4.1741215784E+03 (Ha) +RMS force : 4.4749415948E+00 (Ha/Bohr) +Maximum force : 1.0465972014E+01 (Ha/Bohr) +Pressure : 2.6423244030E+04 (GPa) +Maximum stress : 2.7068724239E+04 (GPa) +Pressure : 2.6423234341E+04 (GPa) +MD step time : 0.028 (sec) +==================================================================== + Energy and force calculation (MLFF #262) +==================================================================== +Free energy per atom : -6.5218000052E+01 (Ha/atom) +Total free energy : -4.1739520033E+03 (Ha) +RMS force : 4.5077326215E+00 (Ha/Bohr) +Maximum force : 1.0630816726E+01 (Ha/Bohr) +Pressure : 2.6383330091E+04 (GPa) +Maximum stress : 2.6992791153E+04 (GPa) +Pressure : 2.6383320417E+04 (GPa) +MD step time : 0.028 (sec) +==================================================================== + Energy and force calculation (MLFF #263) +==================================================================== +Free energy per atom : -6.5214099251E+01 (Ha/atom) +Total free energy : -4.1737023520E+03 (Ha) +RMS force : 4.5394474055E+00 (Ha/Bohr) +Maximum force : 1.0776942052E+01 (Ha/Bohr) +Pressure : 2.6339300450E+04 (GPa) +Maximum stress : 2.6911503185E+04 (GPa) +Pressure : 2.6339290792E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #264) +==================================================================== +Free energy per atom : -6.5209103165E+01 (Ha/atom) +Total free energy : -4.1733826026E+03 (Ha) +RMS force : 4.5697317051E+00 (Ha/Bohr) +Maximum force : 1.0898552524E+01 (Ha/Bohr) +Pressure : 2.6293274800E+04 (GPa) +Maximum stress : 2.6827598892E+04 (GPa) +Pressure : 2.6293265159E+04 (GPa) +MD step time : 0.028 (sec) +==================================================================== + Energy and force calculation (MLFF #265) +==================================================================== +Free energy per atom : -6.5203180259E+01 (Ha/atom) +Total free energy : -4.1730035366E+03 (Ha) +RMS force : 4.5983194018E+00 (Ha/Bohr) +Maximum force : 1.0991684324E+01 (Ha/Bohr) +Pressure : 2.6245999003E+04 (GPa) +Maximum stress : 2.6743427847E+04 (GPa) +Pressure : 2.6245989379E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #266) +==================================================================== +Free energy per atom : -6.5196510273E+01 (Ha/atom) +Total free energy : -4.1725766574E+03 (Ha) +RMS force : 4.6255037084E+00 (Ha/Bohr) +Maximum force : 1.1217287133E+01 (Ha/Bohr) +Pressure : 2.6198829888E+04 (GPa) +Maximum stress : 2.6658413548E+04 (GPa) +Pressure : 2.6198820282E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #267) +==================================================================== +Free energy per atom : -6.5189272778E+01 (Ha/atom) +Total free energy : -4.1721134578E+03 (Ha) +RMS force : 4.6515689713E+00 (Ha/Bohr) +Maximum force : 1.1594608524E+01 (Ha/Bohr) +Pressure : 2.6149296280E+04 (GPa) +Maximum stress : 2.6571402927E+04 (GPa) +Pressure : 2.6149286692E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #268) +==================================================================== +Free energy per atom : -6.5181640741E+01 (Ha/atom) +Total free energy : -4.1716250074E+03 (Ha) +RMS force : 4.6766520598E+00 (Ha/Bohr) +Maximum force : 1.1919939227E+01 (Ha/Bohr) +Pressure : 2.6100462100E+04 (GPa) +Maximum stress : 2.6485156734E+04 (GPa) +Pressure : 2.6100452530E+04 (GPa) +MD step time : 0.039 (sec) +==================================================================== + Energy and force calculation (MLFF #269) +==================================================================== +Free energy per atom : -6.5173775811E+01 (Ha/atom) +Total free energy : -4.1711216519E+03 (Ha) +RMS force : 4.7016998486E+00 (Ha/Bohr) +Maximum force : 1.2195887292E+01 (Ha/Bohr) +Pressure : 2.6056960222E+04 (GPa) +Maximum stress : 2.6401266558E+04 (GPa) +Pressure : 2.6056950668E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #270) +==================================================================== +Free energy per atom : -6.5165840031E+01 (Ha/atom) +Total free energy : -4.1706137620E+03 (Ha) +RMS force : 4.7268252838E+00 (Ha/Bohr) +Maximum force : 1.2418763422E+01 (Ha/Bohr) +Pressure : 2.6020996212E+04 (GPa) +Maximum stress : 2.6320990231E+04 (GPa) +Pressure : 2.6020986670E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #271) +==================================================================== +Free energy per atom : -6.5158013150E+01 (Ha/atom) +Total free energy : -4.1701128416E+03 (Ha) +RMS force : 4.7508077197E+00 (Ha/Bohr) +Maximum force : 1.2592095129E+01 (Ha/Bohr) +Pressure : 2.5991952130E+04 (GPa) +Maximum stress : 2.6291726499E+04 (GPa) +Pressure : 2.5991942599E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #272) +==================================================================== +Free energy per atom : -6.5150481916E+01 (Ha/atom) +Total free energy : -4.1696308426E+03 (Ha) +RMS force : 4.7727049804E+00 (Ha/Bohr) +Maximum force : 1.2717439481E+01 (Ha/Bohr) +Pressure : 2.5969962891E+04 (GPa) +Maximum stress : 2.6293945053E+04 (GPa) +Pressure : 2.5969953369E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #273) +==================================================================== +Free energy per atom : -6.5143407305E+01 (Ha/atom) +Total free energy : -4.1691780676E+03 (Ha) +RMS force : 4.7926582564E+00 (Ha/Bohr) +Maximum force : 1.2796518646E+01 (Ha/Bohr) +Pressure : 2.5955553191E+04 (GPa) +Maximum stress : 2.6300212777E+04 (GPa) +Pressure : 2.5955543673E+04 (GPa) +MD step time : 0.032 (sec) +==================================================================== + Energy and force calculation (MLFF #274) +==================================================================== +Free energy per atom : -6.5136913797E+01 (Ha/atom) +Total free energy : -4.1687624830E+03 (Ha) +RMS force : 4.8115762612E+00 (Ha/Bohr) +Maximum force : 1.2829480582E+01 (Ha/Bohr) +Pressure : 2.5951354003E+04 (GPa) +Maximum stress : 2.6315370141E+04 (GPa) +Pressure : 2.5951344488E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #275) +==================================================================== +Free energy per atom : -6.5131080587E+01 (Ha/atom) +Total free energy : -4.1683891576E+03 (Ha) +RMS force : 4.8306992832E+00 (Ha/Bohr) +Maximum force : 1.2817492305E+01 (Ha/Bohr) +Pressure : 2.5957938225E+04 (GPa) +Maximum stress : 2.6341461518E+04 (GPa) +Pressure : 2.5957928707E+04 (GPa) +MD step time : 0.029 (sec) +==================================================================== + Energy and force calculation (MLFF #276) +==================================================================== +Free energy per atom : -6.5125946867E+01 (Ha/atom) +Total free energy : -4.1680605995E+03 (Ha) +RMS force : 4.8505234101E+00 (Ha/Bohr) +Maximum force : 1.2760844935E+01 (Ha/Bohr) +Pressure : 2.5975113910E+04 (GPa) +Maximum stress : 2.6378375504E+04 (GPa) +Pressure : 2.5975104385E+04 (GPa) +MD step time : 0.035 (sec) +==================================================================== + Energy and force calculation (MLFF #277) +==================================================================== +Free energy per atom : -6.5121521388E+01 (Ha/atom) +Total free energy : -4.1677773688E+03 (Ha) +RMS force : 4.8709905709E+00 (Ha/Bohr) +Maximum force : 1.2652382492E+01 (Ha/Bohr) +Pressure : 2.5999754545E+04 (GPa) +Maximum stress : 2.6421153873E+04 (GPa) +Pressure : 2.5999745011E+04 (GPa) +MD step time : 0.037 (sec) +==================================================================== + Energy and force calculation (MLFF #278) +==================================================================== +Free energy per atom : -6.5117741560E+01 (Ha/atom) +Total free energy : -4.1675354599E+03 (Ha) +RMS force : 4.8882140812E+00 (Ha/Bohr) +Maximum force : 1.2490590174E+01 (Ha/Bohr) +Pressure : 2.6033637809E+04 (GPa) +Maximum stress : 2.6470138999E+04 (GPa) +Pressure : 2.6033628264E+04 (GPa) +MD step time : 0.043 (sec) +==================================================================== + Energy and force calculation (MLFF #279) +==================================================================== +Free energy per atom : -6.5114476632E+01 (Ha/atom) +Total free energy : -4.1673265045E+03 (Ha) +RMS force : 4.8983149068E+00 (Ha/Bohr) +Maximum force : 1.2272141152E+01 (Ha/Bohr) +Pressure : 2.6077846294E+04 (GPa) +Maximum stress : 2.6528003064E+04 (GPa) +Pressure : 2.6077836732E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #280) +==================================================================== +Free energy per atom : -6.5111518195E+01 (Ha/atom) +Total free energy : -4.1671371645E+03 (Ha) +RMS force : 4.8992680793E+00 (Ha/Bohr) +Maximum force : 1.1994247399E+01 (Ha/Bohr) +Pressure : 2.6128144105E+04 (GPa) +Maximum stress : 2.6593864972E+04 (GPa) +Pressure : 2.6128134524E+04 (GPa) +MD step time : 0.033 (sec) +==================================================================== + Energy and force calculation (MLFF #281) +==================================================================== +Free energy per atom : -6.5108590977E+01 (Ha/atom) +Total free energy : -4.1669498225E+03 (Ha) +RMS force : 4.8913945673E+00 (Ha/Bohr) +Maximum force : 1.1654488834E+01 (Ha/Bohr) +Pressure : 2.6185076464E+04 (GPa) +Maximum stress : 2.6668424775E+04 (GPa) +Pressure : 2.6185066862E+04 (GPa) +MD step time : 0.033 (sec) +==================================================================== + Energy and force calculation (MLFF #282) +==================================================================== +Free energy per atom : -6.5105349221E+01 (Ha/atom) +Total free energy : -4.1667423502E+03 (Ha) +RMS force : 4.8751081039E+00 (Ha/Bohr) +Maximum force : 1.1255215700E+01 (Ha/Bohr) +Pressure : 2.6246571549E+04 (GPa) +Maximum stress : 2.6748932607E+04 (GPa) +Pressure : 2.6246561925E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #283) +==================================================================== +Free energy per atom : -6.5101402926E+01 (Ha/atom) +Total free energy : -4.1664897873E+03 (Ha) +RMS force : 4.8505065695E+00 (Ha/Bohr) +Maximum force : 1.0867691526E+01 (Ha/Bohr) +Pressure : 2.6313452369E+04 (GPa) +Maximum stress : 2.6835925270E+04 (GPa) +Pressure : 2.6313442721E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #284) +==================================================================== +Free energy per atom : -6.5096324080E+01 (Ha/atom) +Total free energy : -4.1661647411E+03 (Ha) +RMS force : 4.8186336998E+00 (Ha/Bohr) +Maximum force : 1.1199461327E+01 (Ha/Bohr) +Pressure : 2.6380146849E+04 (GPa) +Maximum stress : 2.6920642209E+04 (GPa) +Pressure : 2.6380137176E+04 (GPa) +MD step time : 0.037 (sec) +==================================================================== + Energy and force calculation (MLFF #285) +==================================================================== +Free energy per atom : -6.5089636036E+01 (Ha/atom) +Total free energy : -4.1657367063E+03 (Ha) +RMS force : 4.7833020452E+00 (Ha/Bohr) +Maximum force : 1.1473252575E+01 (Ha/Bohr) +Pressure : 2.6442416362E+04 (GPa) +Maximum stress : 2.6999737456E+04 (GPa) +Pressure : 2.6442406666E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #286) +==================================================================== +Free energy per atom : -6.5080844498E+01 (Ha/atom) +Total free energy : -4.1651740479E+03 (Ha) +RMS force : 4.7516975586E+00 (Ha/Bohr) +Maximum force : 1.1684785983E+01 (Ha/Bohr) +Pressure : 2.6497714720E+04 (GPa) +Maximum stress : 2.7070641839E+04 (GPa) +Pressure : 2.6497705004E+04 (GPa) +MD step time : 0.028 (sec) +==================================================================== + Energy and force calculation (MLFF #287) +==================================================================== +Free energy per atom : -6.5069517743E+01 (Ha/atom) +Total free energy : -4.1644491356E+03 (Ha) +RMS force : 4.7308294642E+00 (Ha/Bohr) +Maximum force : 1.1829037173E+01 (Ha/Bohr) +Pressure : 2.6540814998E+04 (GPa) +Maximum stress : 2.7127472772E+04 (GPa) +Pressure : 2.6540805266E+04 (GPa) +MD step time : 0.035 (sec) +==================================================================== + Energy and force calculation (MLFF #288) +==================================================================== +Free energy per atom : -6.5055272270E+01 (Ha/atom) +Total free energy : -4.1635374253E+03 (Ha) +RMS force : 4.7241921225E+00 (Ha/Bohr) +Maximum force : 1.1903048696E+01 (Ha/Bohr) +Pressure : 2.6569813249E+04 (GPa) +Maximum stress : 2.7167165829E+04 (GPa) +Pressure : 2.6569803506E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #289) +==================================================================== +Free energy per atom : -6.5037774871E+01 (Ha/atom) +Total free energy : -4.1624175918E+03 (Ha) +RMS force : 4.7323238008E+00 (Ha/Bohr) +Maximum force : 1.1905986758E+01 (Ha/Bohr) +Pressure : 2.6583345666E+04 (GPa) +Maximum stress : 2.7186384126E+04 (GPa) +Pressure : 2.6583335919E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #290) +==================================================================== +Free energy per atom : -6.5016813903E+01 (Ha/atom) +Total free energy : -4.1610760898E+03 (Ha) +RMS force : 4.7560392900E+00 (Ha/Bohr) +Maximum force : 1.1836911730E+01 (Ha/Bohr) +Pressure : 2.6577989982E+04 (GPa) +Maximum stress : 2.7185039974E+04 (GPa) +Pressure : 2.6577980237E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #291) +==================================================================== +Free energy per atom : -6.4992330762E+01 (Ha/atom) +Total free energy : -4.1595091688E+03 (Ha) +RMS force : 4.7959719306E+00 (Ha/Bohr) +Maximum force : 1.1696606924E+01 (Ha/Bohr) +Pressure : 2.6548304315E+04 (GPa) +Maximum stress : 2.7156204542E+04 (GPa) +Pressure : 2.6548294581E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #292) +==================================================================== +Free energy per atom : -6.4964430588E+01 (Ha/atom) +Total free energy : -4.1577235576E+03 (Ha) +RMS force : 4.8551386179E+00 (Ha/Bohr) +Maximum force : 1.1485357598E+01 (Ha/Bohr) +Pressure : 2.6493415686E+04 (GPa) +Maximum stress : 2.7096601862E+04 (GPa) +Pressure : 2.6493405971E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #293) +==================================================================== +Free energy per atom : -6.4933419462E+01 (Ha/atom) +Total free energy : -4.1557388456E+03 (Ha) +RMS force : 4.9291022912E+00 (Ha/Bohr) +Maximum force : 1.1206566039E+01 (Ha/Bohr) +Pressure : 2.6415988609E+04 (GPa) +Maximum stress : 2.7009867487E+04 (GPa) +Pressure : 2.6415978923E+04 (GPa) +MD step time : 0.028 (sec) +==================================================================== + Energy and force calculation (MLFF #294) +==================================================================== +Free energy per atom : -6.4899814709E+01 (Ha/atom) +Total free energy : -4.1535881414E+03 (Ha) +RMS force : 5.0075792863E+00 (Ha/Bohr) +Maximum force : 1.0861549585E+01 (Ha/Bohr) +Pressure : 2.6318962646E+04 (GPa) +Maximum stress : 2.6897412060E+04 (GPa) +Pressure : 2.6318952996E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #295) +==================================================================== +Free energy per atom : -6.4864317497E+01 (Ha/atom) +Total free energy : -4.1513163198E+03 (Ha) +RMS force : 5.0839150075E+00 (Ha/Bohr) +Maximum force : 1.0453977842E+01 (Ha/Bohr) +Pressure : 2.6202728967E+04 (GPa) +Maximum stress : 2.6760423693E+04 (GPa) +Pressure : 2.6202719359E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #296) +==================================================================== +Free energy per atom : -6.4827789546E+01 (Ha/atom) +Total free energy : -4.1489785309E+03 (Ha) +RMS force : 5.1528763922E+00 (Ha/Bohr) +Maximum force : 1.0331656716E+01 (Ha/Bohr) +Pressure : 2.6072147210E+04 (GPa) +Maximum stress : 2.6600403583E+04 (GPa) +Pressure : 2.6072137650E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #297) +==================================================================== +Free energy per atom : -6.4791219908E+01 (Ha/atom) +Total free energy : -4.1466380741E+03 (Ha) +RMS force : 5.2099631517E+00 (Ha/Bohr) +Maximum force : 1.0627367624E+01 (Ha/Bohr) +Pressure : 2.5929589948E+04 (GPa) +Maximum stress : 2.6417993235E+04 (GPa) +Pressure : 2.5929580440E+04 (GPa) +MD step time : 0.038 (sec) +==================================================================== + Energy and force calculation (MLFF #298) +==================================================================== +Free energy per atom : -6.4755667759E+01 (Ha/atom) +Total free energy : -4.1443627366E+03 (Ha) +RMS force : 5.2523338660E+00 (Ha/Bohr) +Maximum force : 1.0608780374E+01 (Ha/Bohr) +Pressure : 2.5785381605E+04 (GPa) +Maximum stress : 2.6222631134E+04 (GPa) +Pressure : 2.5785372150E+04 (GPa) +MD step time : 0.036 (sec) +==================================================================== + Energy and force calculation (MLFF #299) +==================================================================== +Free energy per atom : -6.4722180447E+01 (Ha/atom) +Total free energy : -4.1422195486E+03 (Ha) +RMS force : 5.2793370755E+00 (Ha/Bohr) +Maximum force : 1.0557352666E+01 (Ha/Bohr) +Pressure : 2.5643470253E+04 (GPa) +Maximum stress : 2.6016992572E+04 (GPa) +Pressure : 2.5643460850E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #300) +==================================================================== +Free energy per atom : -6.4691751636E+01 (Ha/atom) +Total free energy : -4.1402721047E+03 (Ha) +RMS force : 5.2918708079E+00 (Ha/Bohr) +Maximum force : 1.0673778003E+01 (Ha/Bohr) +Pressure : 2.5512241883E+04 (GPa) +Maximum stress : 2.5811283886E+04 (GPa) +Pressure : 2.5512232529E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #301) +==================================================================== +Free energy per atom : -6.4665268139E+01 (Ha/atom) +Total free energy : -4.1385771609E+03 (Ha) +RMS force : 5.2930547211E+00 (Ha/Bohr) +Maximum force : 1.0749983550E+01 (Ha/Bohr) +Pressure : 2.5398652299E+04 (GPa) +Maximum stress : 2.5612274492E+04 (GPa) +Pressure : 2.5398642986E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #302) +==================================================================== +Free energy per atom : -6.4643458209E+01 (Ha/atom) +Total free energy : -4.1371813254E+03 (Ha) +RMS force : 5.2875415756E+00 (Ha/Bohr) +Maximum force : 1.0836192063E+01 (Ha/Bohr) +Pressure : 2.5304377631E+04 (GPa) +Maximum stress : 2.5423817044E+04 (GPa) +Pressure : 2.5304368353E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #303) +==================================================================== +Free energy per atom : -6.4626857042E+01 (Ha/atom) +Total free energy : -4.1361188507E+03 (Ha) +RMS force : 5.2801134094E+00 (Ha/Bohr) +Maximum force : 1.0991212710E+01 (Ha/Bohr) +Pressure : 2.5233440982E+04 (GPa) +Maximum stress : 2.5257709587E+04 (GPa) +Pressure : 2.5233431729E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #304) +==================================================================== +Free energy per atom : -6.4615814888E+01 (Ha/atom) +Total free energy : -4.1354121528E+03 (Ha) +RMS force : 5.2752172539E+00 (Ha/Bohr) +Maximum force : 1.1106687763E+01 (Ha/Bohr) +Pressure : 2.5192154748E+04 (GPa) +Maximum stress : 2.5305315851E+04 (GPa) +Pressure : 2.5192145511E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #305) +==================================================================== +Free energy per atom : -6.4610508312E+01 (Ha/atom) +Total free energy : -4.1350725320E+03 (Ha) +RMS force : 5.2768986659E+00 (Ha/Bohr) +Maximum force : 1.1179340884E+01 (Ha/Bohr) +Pressure : 2.5180781991E+04 (GPa) +Maximum stress : 2.5388860739E+04 (GPa) +Pressure : 2.5180772758E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #306) +==================================================================== +Free energy per atom : -6.4610917922E+01 (Ha/atom) +Total free energy : -4.1350987470E+03 (Ha) +RMS force : 5.2880333322E+00 (Ha/Bohr) +Maximum force : 1.1206488805E+01 (Ha/Bohr) +Pressure : 2.5198026545E+04 (GPa) +Maximum stress : 2.5503004249E+04 (GPa) +Pressure : 2.5198017305E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #307) +==================================================================== +Free energy per atom : -6.4616837450E+01 (Ha/atom) +Total free energy : -4.1354775968E+03 (Ha) +RMS force : 5.3061051511E+00 (Ha/Bohr) +Maximum force : 1.1186011322E+01 (Ha/Bohr) +Pressure : 2.5241481909E+04 (GPa) +Maximum stress : 2.5641648472E+04 (GPa) +Pressure : 2.5241472654E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #308) +==================================================================== +Free energy per atom : -6.4627899419E+01 (Ha/atom) +Total free energy : -4.1361855628E+03 (Ha) +RMS force : 5.3234516285E+00 (Ha/Bohr) +Maximum force : 1.1113290524E+01 (Ha/Bohr) +Pressure : 2.5307168455E+04 (GPa) +Maximum stress : 2.5797109902E+04 (GPa) +Pressure : 2.5307159175E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #309) +==================================================================== +Free energy per atom : -6.4643581765E+01 (Ha/atom) +Total free energy : -4.1371892330E+03 (Ha) +RMS force : 5.3340955361E+00 (Ha/Bohr) +Maximum force : 1.0984729737E+01 (Ha/Bohr) +Pressure : 2.5391294764E+04 (GPa) +Maximum stress : 2.5963183789E+04 (GPa) +Pressure : 2.5391285453E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #310) +==================================================================== +Free energy per atom : -6.4663241012E+01 (Ha/atom) +Total free energy : -4.1384474248E+03 (Ha) +RMS force : 5.3342946114E+00 (Ha/Bohr) +Maximum force : 1.0800826683E+01 (Ha/Bohr) +Pressure : 2.5490839731E+04 (GPa) +Maximum stress : 2.6134534031E+04 (GPa) +Pressure : 2.5490830384E+04 (GPa) +MD step time : 0.032 (sec) +==================================================================== + Energy and force calculation (MLFF #311) +==================================================================== +Free energy per atom : -6.4686143818E+01 (Ha/atom) +Total free energy : -4.1399132044E+03 (Ha) +RMS force : 5.3233171313E+00 (Ha/Bohr) +Maximum force : 1.0562739006E+01 (Ha/Bohr) +Pressure : 2.5598279423E+04 (GPa) +Maximum stress : 2.6302538953E+04 (GPa) +Pressure : 2.5598270037E+04 (GPa) +MD step time : 0.096 (sec) +==================================================================== + Energy and force calculation (MLFF #312) +==================================================================== +Free energy per atom : -6.4711536233E+01 (Ha/atom) +Total free energy : -4.1415383189E+03 (Ha) +RMS force : 5.3005799092E+00 (Ha/Bohr) +Maximum force : 1.0268773363E+01 (Ha/Bohr) +Pressure : 2.5708579696E+04 (GPa) +Maximum stress : 2.6459430682E+04 (GPa) +Pressure : 2.5708570270E+04 (GPa) +MD step time : 0.029 (sec) +==================================================================== + Energy and force calculation (MLFF #313) +==================================================================== +Free energy per atom : -6.4738631731E+01 (Ha/atom) +Total free energy : -4.1432724308E+03 (Ha) +RMS force : 5.2653143605E+00 (Ha/Bohr) +Maximum force : 9.9222668262E+00 (Ha/Bohr) +Pressure : 2.5818169882E+04 (GPa) +Maximum stress : 2.6601655496E+04 (GPa) +Pressure : 2.5818160415E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #314) +==================================================================== +Free energy per atom : -6.4766730857E+01 (Ha/atom) +Total free energy : -4.1450707748E+03 (Ha) +RMS force : 5.2176025417E+00 (Ha/Bohr) +Maximum force : 9.5264566312E+00 (Ha/Bohr) +Pressure : 2.5921595015E+04 (GPa) +Maximum stress : 2.6720052687E+04 (GPa) +Pressure : 2.5921585510E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #315) +==================================================================== +Free energy per atom : -6.4795271730E+01 (Ha/atom) +Total free energy : -4.1468973907E+03 (Ha) +RMS force : 5.1588507222E+00 (Ha/Bohr) +Maximum force : 9.4024546002E+00 (Ha/Bohr) +Pressure : 2.6016987836E+04 (GPa) +Maximum stress : 2.6818072399E+04 (GPa) +Pressure : 2.6016978297E+04 (GPa) +MD step time : 0.046 (sec) +==================================================================== + Energy and force calculation (MLFF #316) +==================================================================== +Free energy per atom : -6.4823823492E+01 (Ha/atom) +Total free energy : -4.1487247035E+03 (Ha) +RMS force : 5.0921265986E+00 (Ha/Bohr) +Maximum force : 9.3155602154E+00 (Ha/Bohr) +Pressure : 2.6100642877E+04 (GPa) +Maximum stress : 2.6888017537E+04 (GPa) +Pressure : 2.6100633307E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #317) +==================================================================== +Free energy per atom : -6.4852093438E+01 (Ha/atom) +Total free energy : -4.1505339800E+03 (Ha) +RMS force : 5.0213498953E+00 (Ha/Bohr) +Maximum force : 9.2371548772E+00 (Ha/Bohr) +Pressure : 2.6172174569E+04 (GPa) +Maximum stress : 2.6933260741E+04 (GPa) +Pressure : 2.6172164973E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #318) +==================================================================== +Free energy per atom : -6.4879935518E+01 (Ha/atom) +Total free energy : -4.1523158732E+03 (Ha) +RMS force : 4.9491257824E+00 (Ha/Bohr) +Maximum force : 9.1611767466E+00 (Ha/Bohr) +Pressure : 2.6232823451E+04 (GPa) +Maximum stress : 2.6956865347E+04 (GPa) +Pressure : 2.6232813832E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #319) +==================================================================== +Free energy per atom : -6.4907310898E+01 (Ha/atom) +Total free energy : -4.1540678975E+03 (Ha) +RMS force : 4.8758870823E+00 (Ha/Bohr) +Maximum force : 9.0810574223E+00 (Ha/Bohr) +Pressure : 2.6284590474E+04 (GPa) +Maximum stress : 2.6963565741E+04 (GPa) +Pressure : 2.6284580836E+04 (GPa) +MD step time : 0.037 (sec) +==================================================================== + Energy and force calculation (MLFF #320) +==================================================================== +Free energy per atom : -6.4934235570E+01 (Ha/atom) +Total free energy : -4.1557910765E+03 (Ha) +RMS force : 4.8009699856E+00 (Ha/Bohr) +Maximum force : 8.9917374224E+00 (Ha/Bohr) +Pressure : 2.6327547244E+04 (GPa) +Maximum stress : 2.6953536562E+04 (GPa) +Pressure : 2.6327537591E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #321) +==================================================================== +Free energy per atom : -6.4960741765E+01 (Ha/atom) +Total free energy : -4.1574874730E+03 (Ha) +RMS force : 4.7243383902E+00 (Ha/Bohr) +Maximum force : 8.8862311035E+00 (Ha/Bohr) +Pressure : 2.6363866147E+04 (GPa) +Maximum stress : 2.6932791327E+04 (GPa) +Pressure : 2.6363856480E+04 (GPa) +MD step time : 0.032 (sec) +==================================================================== + Energy and force calculation (MLFF #322) +==================================================================== +Free energy per atom : -6.4986846522E+01 (Ha/atom) +Total free energy : -4.1591581774E+03 (Ha) +RMS force : 4.6469137747E+00 (Ha/Bohr) +Maximum force : 8.7616834069E+00 (Ha/Bohr) +Pressure : 2.6396959088E+04 (GPa) +Maximum stress : 2.6909103139E+04 (GPa) +Pressure : 2.6396949409E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #323) +==================================================================== +Free energy per atom : -6.5012493324E+01 (Ha/atom) +Total free energy : -4.1607995727E+03 (Ha) +RMS force : 4.5705553026E+00 (Ha/Bohr) +Maximum force : 8.6832222913E+00 (Ha/Bohr) +Pressure : 2.6426774999E+04 (GPa) +Maximum stress : 2.6884844837E+04 (GPa) +Pressure : 2.6426765309E+04 (GPa) +MD step time : 0.031 (sec) +==================================================================== + Energy and force calculation (MLFF #324) +==================================================================== +Free energy per atom : -6.5037554277E+01 (Ha/atom) +Total free energy : -4.1624034737E+03 (Ha) +RMS force : 4.4974220881E+00 (Ha/Bohr) +Maximum force : 8.9292527843E+00 (Ha/Bohr) +Pressure : 2.6454891434E+04 (GPa) +Maximum stress : 2.6860511919E+04 (GPa) +Pressure : 2.6454881734E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #325) +==================================================================== +Free energy per atom : -6.5061803228E+01 (Ha/atom) +Total free energy : -4.1639554066E+03 (Ha) +RMS force : 4.4274732507E+00 (Ha/Bohr) +Maximum force : 9.5801144412E+00 (Ha/Bohr) +Pressure : 2.6480424039E+04 (GPa) +Maximum stress : 2.6838269864E+04 (GPa) +Pressure : 2.6480414329E+04 (GPa) +MD step time : 0.028 (sec) +==================================================================== + Energy and force calculation (MLFF #326) +==================================================================== +Free energy per atom : -6.5084937341E+01 (Ha/atom) +Total free energy : -4.1654359898E+03 (Ha) +RMS force : 4.3605061713E+00 (Ha/Bohr) +Maximum force : 1.0234261073E+01 (Ha/Bohr) +Pressure : 2.6503023438E+04 (GPa) +Maximum stress : 2.6818839782E+04 (GPa) +Pressure : 2.6503013720E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #327) +==================================================================== +Free energy per atom : -6.5106593876E+01 (Ha/atom) +Total free energy : -4.1668220081E+03 (Ha) +RMS force : 4.2972217364E+00 (Ha/Bohr) +Maximum force : 1.0838687385E+01 (Ha/Bohr) +Pressure : 2.6521837650E+04 (GPa) +Maximum stress : 2.6802173319E+04 (GPa) +Pressure : 2.6521827925E+04 (GPa) +MD step time : 0.034 (sec) +==================================================================== + Energy and force calculation (MLFF #328) +==================================================================== +Free energy per atom : -6.5126371543E+01 (Ha/atom) +Total free energy : -4.1680877788E+03 (Ha) +RMS force : 4.2376394065E+00 (Ha/Bohr) +Maximum force : 1.1373462648E+01 (Ha/Bohr) +Pressure : 2.6537837280E+04 (GPa) +Maximum stress : 2.6789581349E+04 (GPa) +Pressure : 2.6537827549E+04 (GPa) +MD step time : 0.028 (sec) +==================================================================== + Energy and force calculation (MLFF #329) +==================================================================== +Free energy per atom : -6.5143862677E+01 (Ha/atom) +Total free energy : -4.1692072113E+03 (Ha) +RMS force : 4.1825013675E+00 (Ha/Bohr) +Maximum force : 1.1826516888E+01 (Ha/Bohr) +Pressure : 2.6549929078E+04 (GPa) +Maximum stress : 2.6777619608E+04 (GPa) +Pressure : 2.6549919342E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #330) +==================================================================== +Free energy per atom : -6.5158698713E+01 (Ha/atom) +Total free energy : -4.1701567176E+03 (Ha) +RMS force : 4.1329096688E+00 (Ha/Bohr) +Maximum force : 1.2190565579E+01 (Ha/Bohr) +Pressure : 2.6554464714E+04 (GPa) +Maximum stress : 2.6761380651E+04 (GPa) +Pressure : 2.6554454977E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #331) +==================================================================== +Free energy per atom : -6.5170548746E+01 (Ha/atom) +Total free energy : -4.1709151198E+03 (Ha) +RMS force : 4.0902520733E+00 (Ha/Bohr) +Maximum force : 1.2456739252E+01 (Ha/Bohr) +Pressure : 2.6552215097E+04 (GPa) +Maximum stress : 2.6741674124E+04 (GPa) +Pressure : 2.6552205361E+04 (GPa) +MD step time : 0.028 (sec) +==================================================================== + Energy and force calculation (MLFF #332) +==================================================================== +Free energy per atom : -6.5179166109E+01 (Ha/atom) +Total free energy : -4.1714666310E+03 (Ha) +RMS force : 4.0557660900E+00 (Ha/Bohr) +Maximum force : 1.2623569500E+01 (Ha/Bohr) +Pressure : 2.6545010498E+04 (GPa) +Maximum stress : 2.6717545665E+04 (GPa) +Pressure : 2.6545000765E+04 (GPa) +MD step time : 0.031 (sec) +==================================================================== + Energy and force calculation (MLFF #333) +==================================================================== +Free energy per atom : -6.5184388436E+01 (Ha/atom) +Total free energy : -4.1718008599E+03 (Ha) +RMS force : 4.0306993651E+00 (Ha/Bohr) +Maximum force : 1.2840854156E+01 (Ha/Bohr) +Pressure : 2.6531732224E+04 (GPa) +Maximum stress : 2.6685520041E+04 (GPa) +Pressure : 2.6531722496E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #334) +==================================================================== +Free energy per atom : -6.5186179354E+01 (Ha/atom) +Total free energy : -4.1719154787E+03 (Ha) +RMS force : 4.0179466765E+00 (Ha/Bohr) +Maximum force : 1.3579724728E+01 (Ha/Bohr) +Pressure : 2.6513470334E+04 (GPa) +Maximum stress : 2.6645304291E+04 (GPa) +Pressure : 2.6513460613E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #335) +==================================================================== +Free energy per atom : -6.5184600008E+01 (Ha/atom) +Total free energy : -4.1718144005E+03 (Ha) +RMS force : 4.0234002689E+00 (Ha/Bohr) +Maximum force : 1.4313605940E+01 (Ha/Bohr) +Pressure : 2.6491808035E+04 (GPa) +Maximum stress : 2.6597707333E+04 (GPa) +Pressure : 2.6491798321E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #336) +==================================================================== +Free energy per atom : -6.5179828768E+01 (Ha/atom) +Total free energy : -4.1715090412E+03 (Ha) +RMS force : 4.0420580304E+00 (Ha/Bohr) +Maximum force : 1.5026648884E+01 (Ha/Bohr) +Pressure : 2.6467780694E+04 (GPa) +Maximum stress : 2.6555894149E+04 (GPa) +Pressure : 2.6467770989E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #337) +==================================================================== +Free energy per atom : -6.5172143318E+01 (Ha/atom) +Total free energy : -4.1710171723E+03 (Ha) +RMS force : 4.0809506623E+00 (Ha/Bohr) +Maximum force : 1.5699402168E+01 (Ha/Bohr) +Pressure : 2.6439801264E+04 (GPa) +Maximum stress : 2.6612757628E+04 (GPa) +Pressure : 2.6439791569E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #338) +==================================================================== +Free energy per atom : -6.5161894899E+01 (Ha/atom) +Total free energy : -4.1703612736E+03 (Ha) +RMS force : 4.1310659750E+00 (Ha/Bohr) +Maximum force : 1.6316102334E+01 (Ha/Bohr) +Pressure : 2.6408858610E+04 (GPa) +Maximum stress : 2.6668760017E+04 (GPa) +Pressure : 2.6408848927E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #339) +==================================================================== +Free energy per atom : -6.5149480949E+01 (Ha/atom) +Total free energy : -4.1695667807E+03 (Ha) +RMS force : 4.1896842403E+00 (Ha/Bohr) +Maximum force : 1.6861510097E+01 (Ha/Bohr) +Pressure : 2.6373052838E+04 (GPa) +Maximum stress : 2.6717757528E+04 (GPa) +Pressure : 2.6373043167E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #340) +==================================================================== +Free energy per atom : -6.5135304638E+01 (Ha/atom) +Total free energy : -4.1686594968E+03 (Ha) +RMS force : 4.2557190323E+00 (Ha/Bohr) +Maximum force : 1.7324705518E+01 (Ha/Bohr) +Pressure : 2.6333592398E+04 (GPa) +Maximum stress : 2.6762462155E+04 (GPa) +Pressure : 2.6333582742E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #341) +==================================================================== +Free energy per atom : -6.5119784640E+01 (Ha/atom) +Total free energy : -4.1676662170E+03 (Ha) +RMS force : 4.3296711265E+00 (Ha/Bohr) +Maximum force : 1.7698159304E+01 (Ha/Bohr) +Pressure : 2.6293808254E+04 (GPa) +Maximum stress : 2.6808626731E+04 (GPa) +Pressure : 2.6293798613E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #342) +==================================================================== +Free energy per atom : -6.5103326141E+01 (Ha/atom) +Total free energy : -4.1666128730E+03 (Ha) +RMS force : 4.4110757434E+00 (Ha/Bohr) +Maximum force : 1.7972327234E+01 (Ha/Bohr) +Pressure : 2.6253004495E+04 (GPa) +Maximum stress : 2.6850246172E+04 (GPa) +Pressure : 2.6252994869E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #343) +==================================================================== +Free energy per atom : -6.5086301245E+01 (Ha/atom) +Total free energy : -4.1655232797E+03 (Ha) +RMS force : 4.4979168068E+00 (Ha/Bohr) +Maximum force : 1.8143616452E+01 (Ha/Bohr) +Pressure : 2.6211203473E+04 (GPa) +Maximum stress : 2.6887786591E+04 (GPa) +Pressure : 2.6211193863E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #344) +==================================================================== +Free energy per atom : -6.5068994452E+01 (Ha/atom) +Total free energy : -4.1644156449E+03 (Ha) +RMS force : 4.5882034142E+00 (Ha/Bohr) +Maximum force : 1.8211838954E+01 (Ha/Bohr) +Pressure : 2.6167395981E+04 (GPa) +Maximum stress : 2.6918313194E+04 (GPa) +Pressure : 2.6167386386E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #345) +==================================================================== +Free energy per atom : -6.5051640304E+01 (Ha/atom) +Total free energy : -4.1633049794E+03 (Ha) +RMS force : 4.6806706533E+00 (Ha/Bohr) +Maximum force : 1.8176018860E+01 (Ha/Bohr) +Pressure : 2.6120438763E+04 (GPa) +Maximum stress : 2.6942457650E+04 (GPa) +Pressure : 2.6120429186E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #346) +==================================================================== +Free energy per atom : -6.5034411704E+01 (Ha/atom) +Total free energy : -4.1622023491E+03 (Ha) +RMS force : 4.7753295873E+00 (Ha/Bohr) +Maximum force : 1.8036521789E+01 (Ha/Bohr) +Pressure : 2.6071259557E+04 (GPa) +Maximum stress : 2.6960833771E+04 (GPa) +Pressure : 2.6071249998E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #347) +==================================================================== +Free energy per atom : -6.5017422472E+01 (Ha/atom) +Total free energy : -4.1611150382E+03 (Ha) +RMS force : 4.8723975225E+00 (Ha/Bohr) +Maximum force : 1.7795074860E+01 (Ha/Bohr) +Pressure : 2.6016536836E+04 (GPa) +Maximum stress : 2.6969418322E+04 (GPa) +Pressure : 2.6016527296E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #348) +==================================================================== +Free energy per atom : -6.5000734454E+01 (Ha/atom) +Total free energy : -4.1600470051E+03 (Ha) +RMS force : 4.9695556922E+00 (Ha/Bohr) +Maximum force : 1.7452653457E+01 (Ha/Bohr) +Pressure : 2.5956693150E+04 (GPa) +Maximum stress : 2.6968171483E+04 (GPa) +Pressure : 2.5956683632E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #349) +==================================================================== +Free energy per atom : -6.4984395140E+01 (Ha/atom) +Total free energy : -4.1590012889E+03 (Ha) +RMS force : 5.0640304566E+00 (Ha/Bohr) +Maximum force : 1.7011464031E+01 (Ha/Bohr) +Pressure : 2.5894276355E+04 (GPa) +Maximum stress : 2.6958536691E+04 (GPa) +Pressure : 2.5894266861E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #350) +==================================================================== +Free energy per atom : -6.4968444805E+01 (Ha/atom) +Total free energy : -4.1579804675E+03 (Ha) +RMS force : 5.1540384448E+00 (Ha/Bohr) +Maximum force : 1.6473415684E+01 (Ha/Bohr) +Pressure : 2.5829924269E+04 (GPa) +Maximum stress : 2.6940647275E+04 (GPa) +Pressure : 2.5829914798E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #351) +==================================================================== +Free energy per atom : -6.4952918396E+01 (Ha/atom) +Total free energy : -4.1569867773E+03 (Ha) +RMS force : 5.2420929950E+00 (Ha/Bohr) +Maximum force : 1.5842592611E+01 (Ha/Bohr) +Pressure : 2.5760411342E+04 (GPa) +Maximum stress : 2.6909697521E+04 (GPa) +Pressure : 2.5760401896E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #352) +==================================================================== +Free energy per atom : -6.4937883038E+01 (Ha/atom) +Total free energy : -4.1560245145E+03 (Ha) +RMS force : 5.3234156138E+00 (Ha/Bohr) +Maximum force : 1.5127977510E+01 (Ha/Bohr) +Pressure : 2.5686046428E+04 (GPa) +Maximum stress : 2.6864489333E+04 (GPa) +Pressure : 2.5686037010E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #353) +==================================================================== +Free energy per atom : -6.4923432510E+01 (Ha/atom) +Total free energy : -4.1550996807E+03 (Ha) +RMS force : 5.3944714739E+00 (Ha/Bohr) +Maximum force : 1.4341366111E+01 (Ha/Bohr) +Pressure : 2.5606542517E+04 (GPa) +Maximum stress : 2.6805356633E+04 (GPa) +Pressure : 2.5606533127E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #354) +==================================================================== +Free energy per atom : -6.4909701432E+01 (Ha/atom) +Total free energy : -4.1542208916E+03 (Ha) +RMS force : 5.4542915573E+00 (Ha/Bohr) +Maximum force : 1.3498483151E+01 (Ha/Bohr) +Pressure : 2.5525159998E+04 (GPa) +Maximum stress : 2.6733214300E+04 (GPa) +Pressure : 2.5525150639E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #355) +==================================================================== +Free energy per atom : -6.4896867776E+01 (Ha/atom) +Total free energy : -4.1533995377E+03 (Ha) +RMS force : 5.5022204180E+00 (Ha/Bohr) +Maximum force : 1.4072801032E+01 (Ha/Bohr) +Pressure : 2.5446992527E+04 (GPa) +Maximum stress : 2.6653681524E+04 (GPa) +Pressure : 2.5446983196E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #356) +==================================================================== +Free energy per atom : -6.4885124702E+01 (Ha/atom) +Total free energy : -4.1526479809E+03 (Ha) +RMS force : 5.5390584259E+00 (Ha/Bohr) +Maximum force : 1.4542519946E+01 (Ha/Bohr) +Pressure : 2.5371378308E+04 (GPa) +Maximum stress : 2.6568202337E+04 (GPa) +Pressure : 2.5371369005E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #357) +==================================================================== +Free energy per atom : -6.4874670646E+01 (Ha/atom) +Total free energy : -4.1519789214E+03 (Ha) +RMS force : 5.5672370175E+00 (Ha/Bohr) +Maximum force : 1.4890134385E+01 (Ha/Bohr) +Pressure : 2.5299824741E+04 (GPa) +Maximum stress : 2.6478190474E+04 (GPa) +Pressure : 2.5299815464E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #358) +==================================================================== +Free energy per atom : -6.4865711466E+01 (Ha/atom) +Total free energy : -4.1514055338E+03 (Ha) +RMS force : 5.5920853875E+00 (Ha/Bohr) +Maximum force : 1.5110046819E+01 (Ha/Bohr) +Pressure : 2.5234562967E+04 (GPa) +Maximum stress : 2.6385332428E+04 (GPa) +Pressure : 2.5234553715E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #359) +==================================================================== +Free energy per atom : -6.4858388430E+01 (Ha/atom) +Total free energy : -4.1509368595E+03 (Ha) +RMS force : 5.6201207708E+00 (Ha/Bohr) +Maximum force : 1.5199558491E+01 (Ha/Bohr) +Pressure : 2.5177716753E+04 (GPa) +Maximum stress : 2.6289785772E+04 (GPa) +Pressure : 2.5177707521E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #360) +==================================================================== +Free energy per atom : -6.4852776251E+01 (Ha/atom) +Total free energy : -4.1505776800E+03 (Ha) +RMS force : 5.6496295310E+00 (Ha/Bohr) +Maximum force : 1.5156642321E+01 (Ha/Bohr) +Pressure : 2.5133258162E+04 (GPa) +Maximum stress : 2.6196901778E+04 (GPa) +Pressure : 2.5133248947E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #361) +==================================================================== +Free energy per atom : -6.4848860791E+01 (Ha/atom) +Total free energy : -4.1503270906E+03 (Ha) +RMS force : 5.6776112023E+00 (Ha/Bohr) +Maximum force : 1.4985018656E+01 (Ha/Bohr) +Pressure : 2.5103760778E+04 (GPa) +Maximum stress : 2.6111398250E+04 (GPa) +Pressure : 2.5103751574E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #362) +==================================================================== +Free energy per atom : -6.4846531608E+01 (Ha/atom) +Total free energy : -4.1501780229E+03 (Ha) +RMS force : 5.7032123452E+00 (Ha/Bohr) +Maximum force : 1.4690655798E+01 (Ha/Bohr) +Pressure : 2.5089235418E+04 (GPa) +Maximum stress : 2.6035670000E+04 (GPa) +Pressure : 2.5089226219E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #363) +==================================================================== +Free energy per atom : -6.4845614026E+01 (Ha/atom) +Total free energy : -4.1501192976E+03 (Ha) +RMS force : 5.7250324235E+00 (Ha/Bohr) +Maximum force : 1.4282044071E+01 (Ha/Bohr) +Pressure : 2.5088108723E+04 (GPa) +Maximum stress : 2.5969339397E+04 (GPa) +Pressure : 2.5088099523E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #364) +==================================================================== +Free energy per atom : -6.4845861528E+01 (Ha/atom) +Total free energy : -4.1501351378E+03 (Ha) +RMS force : 5.7405682944E+00 (Ha/Bohr) +Maximum force : 1.3777915014E+01 (Ha/Bohr) +Pressure : 2.5102015685E+04 (GPa) +Maximum stress : 2.5916342755E+04 (GPa) +Pressure : 2.5102006481E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #365) +==================================================================== +Free energy per atom : -6.4846973604E+01 (Ha/atom) +Total free energy : -4.1502063107E+03 (Ha) +RMS force : 5.7493759296E+00 (Ha/Bohr) +Maximum force : 1.3218400373E+01 (Ha/Bohr) +Pressure : 2.5126959100E+04 (GPa) +Maximum stress : 2.5870840597E+04 (GPa) +Pressure : 2.5126949887E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #366) +==================================================================== +Free energy per atom : -6.4848597627E+01 (Ha/atom) +Total free energy : -4.1503102481E+03 (Ha) +RMS force : 5.7525471657E+00 (Ha/Bohr) +Maximum force : 1.3144545172E+01 (Ha/Bohr) +Pressure : 2.5158926873E+04 (GPa) +Maximum stress : 2.5832433210E+04 (GPa) +Pressure : 2.5158917647E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #367) +==================================================================== +Free energy per atom : -6.4850386652E+01 (Ha/atom) +Total free energy : -4.1504247458E+03 (Ha) +RMS force : 5.7519485342E+00 (Ha/Bohr) +Maximum force : 1.3716659069E+01 (Ha/Bohr) +Pressure : 2.5199434905E+04 (GPa) +Maximum stress : 2.5803817470E+04 (GPa) +Pressure : 2.5199425665E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #368) +==================================================================== +Free energy per atom : -6.4852035917E+01 (Ha/atom) +Total free energy : -4.1505302987E+03 (Ha) +RMS force : 5.7498110621E+00 (Ha/Bohr) +Maximum force : 1.4239870818E+01 (Ha/Bohr) +Pressure : 2.5247032528E+04 (GPa) +Maximum stress : 2.5784862443E+04 (GPa) +Pressure : 2.5247023271E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #369) +==================================================================== +Free energy per atom : -6.4853296273E+01 (Ha/atom) +Total free energy : -4.1506109614E+03 (Ha) +RMS force : 5.7477118053E+00 (Ha/Bohr) +Maximum force : 1.4703472641E+01 (Ha/Bohr) +Pressure : 2.5298411216E+04 (GPa) +Maximum stress : 2.5772697407E+04 (GPa) +Pressure : 2.5298401940E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #370) +==================================================================== +Free energy per atom : -6.4853993783E+01 (Ha/atom) +Total free energy : -4.1506556021E+03 (Ha) +RMS force : 5.7461540695E+00 (Ha/Bohr) +Maximum force : 1.5097198717E+01 (Ha/Bohr) +Pressure : 2.5350026225E+04 (GPa) +Maximum stress : 2.5761745720E+04 (GPa) +Pressure : 2.5350016929E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #371) +==================================================================== +Free energy per atom : -6.4854065235E+01 (Ha/atom) +Total free energy : -4.1506601750E+03 (Ha) +RMS force : 5.7453673655E+00 (Ha/Bohr) +Maximum force : 1.5410994367E+01 (Ha/Bohr) +Pressure : 2.5400496126E+04 (GPa) +Maximum stress : 2.5752435327E+04 (GPa) +Pressure : 2.5400486812E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #372) +==================================================================== +Free energy per atom : -6.4853539004E+01 (Ha/atom) +Total free energy : -4.1506264962E+03 (Ha) +RMS force : 5.7456342091E+00 (Ha/Bohr) +Maximum force : 1.6192083307E+01 (Ha/Bohr) +Pressure : 2.5451449082E+04 (GPa) +Maximum stress : 2.5745632463E+04 (GPa) +Pressure : 2.5451439749E+04 (GPa) +MD step time : 0.026 (sec) +=================================================================== + Self Consistent Field (SCF#373) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -6.4879311335E+01 1.376E-01 2.038 +2 -6.4859256468E+01 9.139E-02 2.033 +3 -6.4832952124E+01 9.863E-03 2.032 +4 -6.4832300564E+01 2.916E-03 2.030 +5 -6.4832280645E+01 1.147E-03 2.030 +6 -6.4832284720E+01 1.776E-04 2.026 +Total number of SCF: 6 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -6.4832284720E+01 (Ha/atom) +Total free energy : -4.1492662221E+03 (Ha) +Band structure energy : 1.1092056185E+02 (Ha) +Exchange correlation energy : -3.3330000378E+02 (Ha) +Self and correction energy : -3.0667129404E+03 (Ha) +-Entropy*kb*T : -3.0139304076E+03 (Ha) +Fermi level : -2.8756878608E+00 (Ha) +RMS force : 6.0090915407E+00 (Ha/Bohr) +Maximum force : 4.8584324141E+01 (Ha/Bohr) +Time for force calculation : 2.111 (sec) +Pressure : 2.6095512976E+04 (GPa) +Maximum stress : 2.6380967112E+04 (GPa) +Time for stress calculation : 0.158 (sec) +MD step time : 14.698 (sec) +==================================================================== + Energy and force calculation (MLFF #374) +==================================================================== +Free energy per atom : -6.4847394135E+01 (Ha/atom) +Total free energy : -4.1502332247E+03 (Ha) +RMS force : 5.8654177405E+00 (Ha/Bohr) +Maximum force : 2.0507731602E+01 (Ha/Bohr) +Pressure : 2.5768803777E+04 (GPa) +Maximum stress : 2.5993621753E+04 (GPa) +Pressure : 2.5768794328E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #375) +==================================================================== +Free energy per atom : -6.4846458146E+01 (Ha/atom) +Total free energy : -4.1501733213E+03 (Ha) +RMS force : 5.8723326637E+00 (Ha/Bohr) +Maximum force : 2.1732553817E+01 (Ha/Bohr) +Pressure : 2.5809062940E+04 (GPa) +Maximum stress : 2.5993939937E+04 (GPa) +Pressure : 2.5809053476E+04 (GPa) +MD step time : 0.026 (sec) +=================================================================== + Self Consistent Field (SCF#376) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -6.4833403018E+01 6.227E-02 2.046 +2 -6.4832024452E+01 4.303E-02 2.045 +3 -6.4830764467E+01 1.366E-03 2.056 +4 -6.4830748167E+01 2.431E-04 2.040 +Total number of SCF: 4 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -6.4830748167E+01 (Ha/atom) +Total free energy : -4.1491678827E+03 (Ha) +Band structure energy : 1.1037028536E+02 (Ha) +Exchange correlation energy : -3.3331301402E+02 (Ha) +Self and correction energy : -3.0668275330E+03 (Ha) +-Entropy*kb*T : -3.0137519444E+03 (Ha) +Fermi level : -2.8762858211E+00 (Ha) +RMS force : 5.9652947654E+00 (Ha/Bohr) +Maximum force : 4.8485707309E+01 (Ha/Bohr) +Time for force calculation : 2.132 (sec) +Pressure : 2.6102096908E+04 (GPa) +Maximum stress : 2.6286743157E+04 (GPa) +Time for stress calculation : 0.160 (sec) +MD step time : 10.712 (sec) +==================================================================== + Energy and force calculation (MLFF #377) +==================================================================== +Free energy per atom : -6.4845101392E+01 (Ha/atom) +Total free energy : -4.1500864891E+03 (Ha) +RMS force : 5.9322532343E+00 (Ha/Bohr) +Maximum force : 2.4470731780E+01 (Ha/Bohr) +Pressure : 2.5939033390E+04 (GPa) +Maximum stress : 2.6060721802E+04 (GPa) +Pressure : 2.5939023879E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #378) +==================================================================== +Free energy per atom : -6.4848643773E+01 (Ha/atom) +Total free energy : -4.1503132015E+03 (Ha) +RMS force : 5.9374723702E+00 (Ha/Bohr) +Maximum force : 2.4996887097E+01 (Ha/Bohr) +Pressure : 2.5967491641E+04 (GPa) +Maximum stress : 2.6052880818E+04 (GPa) +Pressure : 2.5967482120E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #379) +==================================================================== +Free energy per atom : -6.4854617550E+01 (Ha/atom) +Total free energy : -4.1506955232E+03 (Ha) +RMS force : 5.9356510558E+00 (Ha/Bohr) +Maximum force : 2.5245039558E+01 (Ha/Bohr) +Pressure : 2.5995947003E+04 (GPa) +Maximum stress : 2.6107096178E+04 (GPa) +Pressure : 2.5995937471E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #380) +==================================================================== +Free energy per atom : -6.4863262313E+01 (Ha/atom) +Total free energy : -4.1512487880E+03 (Ha) +RMS force : 5.9234585940E+00 (Ha/Bohr) +Maximum force : 2.5215554687E+01 (Ha/Bohr) +Pressure : 2.6030793391E+04 (GPa) +Maximum stress : 2.6179133527E+04 (GPa) +Pressure : 2.6030783846E+04 (GPa) +MD step time : 0.028 (sec) +==================================================================== + Energy and force calculation (MLFF #381) +==================================================================== +Free energy per atom : -6.4874621266E+01 (Ha/atom) +Total free energy : -4.1519757610E+03 (Ha) +RMS force : 5.8982280701E+00 (Ha/Bohr) +Maximum force : 2.4913661263E+01 (Ha/Bohr) +Pressure : 2.6068720645E+04 (GPa) +Maximum stress : 2.6256341357E+04 (GPa) +Pressure : 2.6068711086E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #382) +==================================================================== +Free energy per atom : -6.4888510347E+01 (Ha/atom) +Total free energy : -4.1528646622E+03 (Ha) +RMS force : 5.8590338880E+00 (Ha/Bohr) +Maximum force : 2.4344413438E+01 (Ha/Bohr) +Pressure : 2.6111350312E+04 (GPa) +Maximum stress : 2.6341291484E+04 (GPa) +Pressure : 2.6111340738E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #383) +==================================================================== +Free energy per atom : -6.4904490423E+01 (Ha/atom) +Total free energy : -4.1538873871E+03 (Ha) +RMS force : 5.8095760204E+00 (Ha/Bohr) +Maximum force : 2.3517520495E+01 (Ha/Bohr) +Pressure : 2.6160911374E+04 (GPa) +Maximum stress : 2.6434075177E+04 (GPa) +Pressure : 2.6160901781E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #384) +==================================================================== +Free energy per atom : -6.4921895984E+01 (Ha/atom) +Total free energy : -4.1550013430E+03 (Ha) +RMS force : 5.7500698952E+00 (Ha/Bohr) +Maximum force : 2.2444765622E+01 (Ha/Bohr) +Pressure : 2.6213868714E+04 (GPa) +Maximum stress : 2.6528870703E+04 (GPa) +Pressure : 2.6213859102E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #385) +==================================================================== +Free energy per atom : -6.4939849704E+01 (Ha/atom) +Total free energy : -4.1561503811E+03 (Ha) +RMS force : 5.6799496145E+00 (Ha/Bohr) +Maximum force : 2.1141100086E+01 (Ha/Bohr) +Pressure : 2.6271974959E+04 (GPa) +Maximum stress : 2.6627615651E+04 (GPa) +Pressure : 2.6271965326E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #386) +==================================================================== +Free energy per atom : -6.4957314063E+01 (Ha/atom) +Total free energy : -4.1572681000E+03 (Ha) +RMS force : 5.6025261644E+00 (Ha/Bohr) +Maximum force : 1.9627106202E+01 (Ha/Bohr) +Pressure : 2.6333555498E+04 (GPa) +Maximum stress : 2.6726916354E+04 (GPa) +Pressure : 2.6333545842E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #387) +==================================================================== +Free energy per atom : -6.4973171418E+01 (Ha/atom) +Total free energy : -4.1582829708E+03 (Ha) +RMS force : 5.5228870031E+00 (Ha/Bohr) +Maximum force : 1.7931002317E+01 (Ha/Bohr) +Pressure : 2.6394385723E+04 (GPa) +Maximum stress : 2.6824692060E+04 (GPa) +Pressure : 2.6394376045E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #388) +==================================================================== +Free energy per atom : -6.4986320855E+01 (Ha/atom) +Total free energy : -4.1591245347E+03 (Ha) +RMS force : 5.4468958585E+00 (Ha/Bohr) +Maximum force : 1.6086116650E+01 (Ha/Bohr) +Pressure : 2.6451382566E+04 (GPa) +Maximum stress : 2.6918944943E+04 (GPa) +Pressure : 2.6451372867E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #389) +==================================================================== +Free energy per atom : -6.4995778755E+01 (Ha/atom) +Total free energy : -4.1597298403E+03 (Ha) +RMS force : 5.3813425190E+00 (Ha/Bohr) +Maximum force : 1.4138553912E+01 (Ha/Bohr) +Pressure : 2.6498675946E+04 (GPa) +Maximum stress : 2.7002973186E+04 (GPa) +Pressure : 2.6498666230E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #390) +==================================================================== +Free energy per atom : -6.5000784970E+01 (Ha/atom) +Total free energy : -4.1600502381E+03 (Ha) +RMS force : 5.3321956180E+00 (Ha/Bohr) +Maximum force : 1.3827453906E+01 (Ha/Bohr) +Pressure : 2.6534944239E+04 (GPa) +Maximum stress : 2.7073139355E+04 (GPa) +Pressure : 2.6534934509E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #391) +==================================================================== +Free energy per atom : -6.5000842643E+01 (Ha/atom) +Total free energy : -4.1600539292E+03 (Ha) +RMS force : 5.3031369119E+00 (Ha/Bohr) +Maximum force : 1.4174900092E+01 (Ha/Bohr) +Pressure : 2.6558469499E+04 (GPa) +Maximum stress : 2.7128911748E+04 (GPa) +Pressure : 2.6558459760E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #392) +==================================================================== +Free energy per atom : -6.4995777151E+01 (Ha/atom) +Total free energy : -4.1597297377E+03 (Ha) +RMS force : 5.2943717228E+00 (Ha/Bohr) +Maximum force : 1.4457526741E+01 (Ha/Bohr) +Pressure : 2.6566266501E+04 (GPa) +Maximum stress : 2.7169310512E+04 (GPa) +Pressure : 2.6566256760E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #393) +==================================================================== +Free energy per atom : -6.4985778369E+01 (Ha/atom) +Total free energy : -4.1590898156E+03 (Ha) +RMS force : 5.3042728184E+00 (Ha/Bohr) +Maximum force : 1.4675179925E+01 (Ha/Bohr) +Pressure : 2.6558624318E+04 (GPa) +Maximum stress : 2.7190810878E+04 (GPa) +Pressure : 2.6558614579E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #394) +==================================================================== +Free energy per atom : -6.4971353711E+01 (Ha/atom) +Total free energy : -4.1581666375E+03 (Ha) +RMS force : 5.3310942329E+00 (Ha/Bohr) +Maximum force : 1.4827815223E+01 (Ha/Bohr) +Pressure : 2.6538759141E+04 (GPa) +Maximum stress : 2.7195798577E+04 (GPa) +Pressure : 2.6538749410E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #395) +==================================================================== +Free energy per atom : -6.4953284262E+01 (Ha/atom) +Total free energy : -4.1570101927E+03 (Ha) +RMS force : 5.3728803858E+00 (Ha/Bohr) +Maximum force : 1.4916784325E+01 (Ha/Bohr) +Pressure : 2.6509623160E+04 (GPa) +Maximum stress : 2.7188403102E+04 (GPa) +Pressure : 2.6509613439E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #396) +==================================================================== +Free energy per atom : -6.4932564730E+01 (Ha/atom) +Total free energy : -4.1556841427E+03 (Ha) +RMS force : 5.4288441891E+00 (Ha/Bohr) +Maximum force : 1.4965821558E+01 (Ha/Bohr) +Pressure : 2.6475391747E+04 (GPa) +Maximum stress : 2.7172657689E+04 (GPa) +Pressure : 2.6475382040E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #397) +==================================================================== +Free energy per atom : -6.4910315119E+01 (Ha/atom) +Total free energy : -4.1542601676E+03 (Ha) +RMS force : 5.5004271010E+00 (Ha/Bohr) +Maximum force : 1.5923498324E+01 (Ha/Bohr) +Pressure : 2.6438157563E+04 (GPa) +Maximum stress : 2.7149512683E+04 (GPa) +Pressure : 2.6438147868E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #398) +==================================================================== +Free energy per atom : -6.4887666982E+01 (Ha/atom) +Total free energy : -4.1528106868E+03 (Ha) +RMS force : 5.5815563715E+00 (Ha/Bohr) +Maximum force : 1.6717017006E+01 (Ha/Bohr) +Pressure : 2.6401840558E+04 (GPa) +Maximum stress : 2.7122856440E+04 (GPa) +Pressure : 2.6401830877E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #399) +==================================================================== +Free energy per atom : -6.4865683748E+01 (Ha/atom) +Total free energy : -4.1514037599E+03 (Ha) +RMS force : 5.6612785725E+00 (Ha/Bohr) +Maximum force : 1.7321988692E+01 (Ha/Bohr) +Pressure : 2.6369138573E+04 (GPa) +Maximum stress : 2.7093600539E+04 (GPa) +Pressure : 2.6369128904E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #400) +==================================================================== +Free energy per atom : -6.4845299981E+01 (Ha/atom) +Total free energy : -4.1500991988E+03 (Ha) +RMS force : 5.7322968580E+00 (Ha/Bohr) +Maximum force : 1.7720866620E+01 (Ha/Bohr) +Pressure : 2.6342823881E+04 (GPa) +Maximum stress : 2.7065908531E+04 (GPa) +Pressure : 2.6342814222E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #401) +==================================================================== +Free energy per atom : -6.4827248298E+01 (Ha/atom) +Total free energy : -4.1489438911E+03 (Ha) +RMS force : 5.7893426170E+00 (Ha/Bohr) +Maximum force : 1.7901586923E+01 (Ha/Bohr) +Pressure : 2.6325795455E+04 (GPa) +Maximum stress : 2.7042953275E+04 (GPa) +Pressure : 2.6325785802E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #402) +==================================================================== +Free energy per atom : -6.4812047474E+01 (Ha/atom) +Total free energy : -4.1479710383E+03 (Ha) +RMS force : 5.8294028829E+00 (Ha/Bohr) +Maximum force : 1.7862729995E+01 (Ha/Bohr) +Pressure : 2.6317660413E+04 (GPa) +Maximum stress : 2.7023672301E+04 (GPa) +Pressure : 2.6317650763E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #403) +==================================================================== +Free energy per atom : -6.4799951077E+01 (Ha/atom) +Total free energy : -4.1471968689E+03 (Ha) +RMS force : 5.8520793093E+00 (Ha/Bohr) +Maximum force : 1.7609674484E+01 (Ha/Bohr) +Pressure : 2.6316753810E+04 (GPa) +Maximum stress : 2.7008863351E+04 (GPa) +Pressure : 2.6316744160E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #404) +==================================================================== +Free energy per atom : -6.4790967508E+01 (Ha/atom) +Total free energy : -4.1466219205E+03 (Ha) +RMS force : 5.8580093525E+00 (Ha/Bohr) +Maximum force : 1.7153303281E+01 (Ha/Bohr) +Pressure : 2.6320051864E+04 (GPa) +Maximum stress : 2.6994324109E+04 (GPa) +Pressure : 2.6320042213E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #405) +==================================================================== +Free energy per atom : -6.4784924000E+01 (Ha/atom) +Total free energy : -4.1462351360E+03 (Ha) +RMS force : 5.8486351754E+00 (Ha/Bohr) +Maximum force : 1.6511179816E+01 (Ha/Bohr) +Pressure : 2.6323865215E+04 (GPa) +Maximum stress : 2.6976566213E+04 (GPa) +Pressure : 2.6323855563E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #406) +==================================================================== +Free energy per atom : -6.4781485971E+01 (Ha/atom) +Total free energy : -4.1460151022E+03 (Ha) +RMS force : 5.8257156367E+00 (Ha/Bohr) +Maximum force : 1.5705214194E+01 (Ha/Bohr) +Pressure : 2.6327606879E+04 (GPa) +Maximum stress : 2.6952347824E+04 (GPa) +Pressure : 2.6327597225E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #407) +==================================================================== +Free energy per atom : -6.4780191640E+01 (Ha/atom) +Total free energy : -4.1459322649E+03 (Ha) +RMS force : 5.7912234357E+00 (Ha/Bohr) +Maximum force : 1.4767018256E+01 (Ha/Bohr) +Pressure : 2.6329858987E+04 (GPa) +Maximum stress : 2.6921770664E+04 (GPa) +Pressure : 2.6329849333E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #408) +==================================================================== +Free energy per atom : -6.4780525006E+01 (Ha/atom) +Total free energy : -4.1459536004E+03 (Ha) +RMS force : 5.7474699725E+00 (Ha/Bohr) +Maximum force : 1.3728166111E+01 (Ha/Bohr) +Pressure : 2.6325198208E+04 (GPa) +Maximum stress : 2.6881000170E+04 (GPa) +Pressure : 2.6325188555E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #409) +==================================================================== +Free energy per atom : -6.4781991690E+01 (Ha/atom) +Total free energy : -4.1460474681E+03 (Ha) +RMS force : 5.6962565489E+00 (Ha/Bohr) +Maximum force : 1.2628979213E+01 (Ha/Bohr) +Pressure : 2.6311146606E+04 (GPa) +Maximum stress : 2.6827373154E+04 (GPa) +Pressure : 2.6311136958E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #410) +==================================================================== +Free energy per atom : -6.4784163351E+01 (Ha/atom) +Total free energy : -4.1461864544E+03 (Ha) +RMS force : 5.6384481178E+00 (Ha/Bohr) +Maximum force : 1.2411792083E+01 (Ha/Bohr) +Pressure : 2.6290463759E+04 (GPa) +Maximum stress : 2.6766026396E+04 (GPa) +Pressure : 2.6290454119E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #411) +==================================================================== +Free energy per atom : -6.4786695991E+01 (Ha/atom) +Total free energy : -4.1463485434E+03 (Ha) +RMS force : 5.5754171989E+00 (Ha/Bohr) +Maximum force : 1.3091587006E+01 (Ha/Bohr) +Pressure : 2.6263928875E+04 (GPa) +Maximum stress : 2.6697608653E+04 (GPa) +Pressure : 2.6263919245E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #412) +==================================================================== +Free energy per atom : -6.4789370042E+01 (Ha/atom) +Total free energy : -4.1465196827E+03 (Ha) +RMS force : 5.5088545378E+00 (Ha/Bohr) +Maximum force : 1.3728672156E+01 (Ha/Bohr) +Pressure : 2.6230140056E+04 (GPa) +Maximum stress : 2.6622370789E+04 (GPa) +Pressure : 2.6230130438E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #413) +==================================================================== +Free energy per atom : -6.4792093383E+01 (Ha/atom) +Total free energy : -4.1466939765E+03 (Ha) +RMS force : 5.4408277129E+00 (Ha/Bohr) +Maximum force : 1.4314475718E+01 (Ha/Bohr) +Pressure : 2.6189085535E+04 (GPa) +Maximum stress : 2.6599017438E+04 (GPa) +Pressure : 2.6189075933E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #414) +==================================================================== +Free energy per atom : -6.4794892535E+01 (Ha/atom) +Total free energy : -4.1468731222E+03 (Ha) +RMS force : 5.3747914839E+00 (Ha/Bohr) +Maximum force : 1.4847062021E+01 (Ha/Bohr) +Pressure : 2.6144600354E+04 (GPa) +Maximum stress : 2.6672707618E+04 (GPa) +Pressure : 2.6144590767E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #415) +==================================================================== +Free energy per atom : -6.4797900460E+01 (Ha/atom) +Total free energy : -4.1470656294E+03 (Ha) +RMS force : 5.3149366995E+00 (Ha/Bohr) +Maximum force : 1.5323536111E+01 (Ha/Bohr) +Pressure : 2.6100860671E+04 (GPa) +Maximum stress : 2.6732575767E+04 (GPa) +Pressure : 2.6100851101E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #416) +==================================================================== +Free energy per atom : -6.4801331998E+01 (Ha/atom) +Total free energy : -4.1472852479E+03 (Ha) +RMS force : 5.2640505150E+00 (Ha/Bohr) +Maximum force : 1.5741172245E+01 (Ha/Bohr) +Pressure : 2.6061356330E+04 (GPa) +Maximum stress : 2.6779106803E+04 (GPa) +Pressure : 2.6061346774E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #417) +==================================================================== +Free energy per atom : -6.4805401778E+01 (Ha/atom) +Total free energy : -4.1475457138E+03 (Ha) +RMS force : 5.2236165037E+00 (Ha/Bohr) +Maximum force : 1.6099429845E+01 (Ha/Bohr) +Pressure : 2.6027489368E+04 (GPa) +Maximum stress : 2.6813918648E+04 (GPa) +Pressure : 2.6027479824E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #418) +==================================================================== +Free energy per atom : -6.4810325046E+01 (Ha/atom) +Total free energy : -4.1478608029E+03 (Ha) +RMS force : 5.1949012045E+00 (Ha/Bohr) +Maximum force : 1.6396207952E+01 (Ha/Bohr) +Pressure : 2.5999258576E+04 (GPa) +Maximum stress : 2.6834839352E+04 (GPa) +Pressure : 2.5999249043E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #419) +==================================================================== +Free energy per atom : -6.4816295384E+01 (Ha/atom) +Total free energy : -4.1482429046E+03 (Ha) +RMS force : 5.1783688884E+00 (Ha/Bohr) +Maximum force : 1.6625050780E+01 (Ha/Bohr) +Pressure : 2.5975908167E+04 (GPa) +Maximum stress : 2.6839656861E+04 (GPa) +Pressure : 2.5975898642E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #420) +==================================================================== +Free energy per atom : -6.4823434858E+01 (Ha/atom) +Total free energy : -4.1486998309E+03 (Ha) +RMS force : 5.1732028826E+00 (Ha/Bohr) +Maximum force : 1.6784975680E+01 (Ha/Bohr) +Pressure : 2.5957205496E+04 (GPa) +Maximum stress : 2.6828856672E+04 (GPa) +Pressure : 2.5957195978E+04 (GPa) +MD step time : 0.028 (sec) +==================================================================== + Energy and force calculation (MLFF #421) +==================================================================== +Free energy per atom : -6.4831796179E+01 (Ha/atom) +Total free energy : -4.1492349555E+03 (Ha) +RMS force : 5.1768104069E+00 (Ha/Bohr) +Maximum force : 1.6867753576E+01 (Ha/Bohr) +Pressure : 2.5945900039E+04 (GPa) +Maximum stress : 2.6808480408E+04 (GPa) +Pressure : 2.5945890525E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #422) +==================================================================== +Free energy per atom : -6.4841349129E+01 (Ha/atom) +Total free energy : -4.1498463443E+03 (Ha) +RMS force : 5.1854204081E+00 (Ha/Bohr) +Maximum force : 1.6864361297E+01 (Ha/Bohr) +Pressure : 2.5941941081E+04 (GPa) +Maximum stress : 2.6780300253E+04 (GPa) +Pressure : 2.5941931569E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #423) +==================================================================== +Free energy per atom : -6.4851965550E+01 (Ha/atom) +Total free energy : -4.1505257952E+03 (Ha) +RMS force : 5.1938269514E+00 (Ha/Bohr) +Maximum force : 1.6768060316E+01 (Ha/Bohr) +Pressure : 2.5943934962E+04 (GPa) +Maximum stress : 2.6744673406E+04 (GPa) +Pressure : 2.5943925449E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #424) +==================================================================== +Free energy per atom : -6.4863439859E+01 (Ha/atom) +Total free energy : -4.1512601510E+03 (Ha) +RMS force : 5.1968856049E+00 (Ha/Bohr) +Maximum force : 1.6568622521E+01 (Ha/Bohr) +Pressure : 2.5950074904E+04 (GPa) +Maximum stress : 2.6705334604E+04 (GPa) +Pressure : 2.5950065389E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #425) +==================================================================== +Free energy per atom : -6.4875501700E+01 (Ha/atom) +Total free energy : -4.1520321088E+03 (Ha) +RMS force : 5.1909827174E+00 (Ha/Bohr) +Maximum force : 1.6259463761E+01 (Ha/Bohr) +Pressure : 2.5957920527E+04 (GPa) +Maximum stress : 2.6661301861E+04 (GPa) +Pressure : 2.5957911009E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #426) +==================================================================== +Free energy per atom : -6.4887862916E+01 (Ha/atom) +Total free energy : -4.1528232266E+03 (Ha) +RMS force : 5.1742373916E+00 (Ha/Bohr) +Maximum force : 1.5836358973E+01 (Ha/Bohr) +Pressure : 2.5965161707E+04 (GPa) +Maximum stress : 2.6611266613E+04 (GPa) +Pressure : 2.5965152186E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #427) +==================================================================== +Free energy per atom : -6.4900214906E+01 (Ha/atom) +Total free energy : -4.1536137540E+03 (Ha) +RMS force : 5.1459858477E+00 (Ha/Bohr) +Maximum force : 1.5296674941E+01 (Ha/Bohr) +Pressure : 2.5965883954E+04 (GPa) +Maximum stress : 2.6554419985E+04 (GPa) +Pressure : 2.5965874433E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #428) +==================================================================== +Free energy per atom : -6.4912262996E+01 (Ha/atom) +Total free energy : -4.1543848317E+03 (Ha) +RMS force : 5.1070091611E+00 (Ha/Bohr) +Maximum force : 1.4757624935E+01 (Ha/Bohr) +Pressure : 2.5966044080E+04 (GPa) +Maximum stress : 2.6517483370E+04 (GPa) +Pressure : 2.5966034559E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #429) +==================================================================== +Free energy per atom : -6.4923743608E+01 (Ha/atom) +Total free energy : -4.1551195909E+03 (Ha) +RMS force : 5.0589876175E+00 (Ha/Bohr) +Maximum force : 1.5697400361E+01 (Ha/Bohr) +Pressure : 2.5961743381E+04 (GPa) +Maximum stress : 2.6545512616E+04 (GPa) +Pressure : 2.5961733862E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #430) +==================================================================== +Free energy per atom : -6.4934433452E+01 (Ha/atom) +Total free energy : -4.1558037409E+03 (Ha) +RMS force : 5.0045049142E+00 (Ha/Bohr) +Maximum force : 1.6601448761E+01 (Ha/Bohr) +Pressure : 2.5953395193E+04 (GPa) +Maximum stress : 2.6563206926E+04 (GPa) +Pressure : 2.5953385676E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #431) +==================================================================== +Free energy per atom : -6.4944181482E+01 (Ha/atom) +Total free energy : -4.1564276148E+03 (Ha) +RMS force : 4.9470714352E+00 (Ha/Bohr) +Maximum force : 1.7373673355E+01 (Ha/Bohr) +Pressure : 2.5944375911E+04 (GPa) +Maximum stress : 2.6573018292E+04 (GPa) +Pressure : 2.5944366398E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #432) +==================================================================== +Free energy per atom : -6.4952905765E+01 (Ha/atom) +Total free energy : -4.1569859689E+03 (Ha) +RMS force : 4.8897612972E+00 (Ha/Bohr) +Maximum force : 1.8007006957E+01 (Ha/Bohr) +Pressure : 2.5935952479E+04 (GPa) +Maximum stress : 2.6577699860E+04 (GPa) +Pressure : 2.5935942969E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #433) +==================================================================== +Free energy per atom : -6.4960569108E+01 (Ha/atom) +Total free energy : -4.1574764229E+03 (Ha) +RMS force : 4.8334949186E+00 (Ha/Bohr) +Maximum force : 1.8498592911E+01 (Ha/Bohr) +Pressure : 2.5929355674E+04 (GPa) +Maximum stress : 2.6580922021E+04 (GPa) +Pressure : 2.5929346167E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #434) +==================================================================== +Free energy per atom : -6.4967168072E+01 (Ha/atom) +Total free energy : -4.1578987566E+03 (Ha) +RMS force : 4.7784088021E+00 (Ha/Bohr) +Maximum force : 1.8848230400E+01 (Ha/Bohr) +Pressure : 2.5922292670E+04 (GPa) +Maximum stress : 2.6579560592E+04 (GPa) +Pressure : 2.5922283165E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #435) +==================================================================== +Free energy per atom : -6.4972726045E+01 (Ha/atom) +Total free energy : -4.1582544669E+03 (Ha) +RMS force : 4.7255952281E+00 (Ha/Bohr) +Maximum force : 1.9057869908E+01 (Ha/Bohr) +Pressure : 2.5916875053E+04 (GPa) +Maximum stress : 2.6577271589E+04 (GPa) +Pressure : 2.5916865550E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #436) +==================================================================== +Free energy per atom : -6.4977307632E+01 (Ha/atom) +Total free energy : -4.1585476885E+03 (Ha) +RMS force : 4.6764540814E+00 (Ha/Bohr) +Maximum force : 1.9126229265E+01 (Ha/Bohr) +Pressure : 2.5914991420E+04 (GPa) +Maximum stress : 2.6575867971E+04 (GPa) +Pressure : 2.5914981918E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #437) +==================================================================== +Free energy per atom : -6.4981004792E+01 (Ha/atom) +Total free energy : -4.1587843067E+03 (Ha) +RMS force : 4.6314661499E+00 (Ha/Bohr) +Maximum force : 1.9058160775E+01 (Ha/Bohr) +Pressure : 2.5917814019E+04 (GPa) +Maximum stress : 2.6577255784E+04 (GPa) +Pressure : 2.5917804516E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #438) +==================================================================== +Free energy per atom : -6.4983931800E+01 (Ha/atom) +Total free energy : -4.1589716352E+03 (Ha) +RMS force : 4.5908775603E+00 (Ha/Bohr) +Maximum force : 1.8858247333E+01 (Ha/Bohr) +Pressure : 2.5926295367E+04 (GPa) +Maximum stress : 2.6584159295E+04 (GPa) +Pressure : 2.5926285860E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #439) +==================================================================== +Free energy per atom : -6.4986193022E+01 (Ha/atom) +Total free energy : -4.1591163534E+03 (Ha) +RMS force : 4.5534755914E+00 (Ha/Bohr) +Maximum force : 1.8532274144E+01 (Ha/Bohr) +Pressure : 2.5943030776E+04 (GPa) +Maximum stress : 2.6598461912E+04 (GPa) +Pressure : 2.5943021263E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #440) +==================================================================== +Free energy per atom : -6.4987881117E+01 (Ha/atom) +Total free energy : -4.1592243915E+03 (Ha) +RMS force : 4.5181514047E+00 (Ha/Bohr) +Maximum force : 1.8156672320E+01 (Ha/Bohr) +Pressure : 2.5967015196E+04 (GPa) +Maximum stress : 2.6618574279E+04 (GPa) +Pressure : 2.5967005675E+04 (GPa) +MD step time : 0.028 (sec) +==================================================================== + Energy and force calculation (MLFF #441) +==================================================================== +Free energy per atom : -6.4989073088E+01 (Ha/atom) +Total free energy : -4.1593006777E+03 (Ha) +RMS force : 4.4843873652E+00 (Ha/Bohr) +Maximum force : 1.7726462757E+01 (Ha/Bohr) +Pressure : 2.5995538033E+04 (GPa) +Maximum stress : 2.6642776450E+04 (GPa) +Pressure : 2.5995528501E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #442) +==================================================================== +Free energy per atom : -6.4989832138E+01 (Ha/atom) +Total free energy : -4.1593492568E+03 (Ha) +RMS force : 4.4519141601E+00 (Ha/Bohr) +Maximum force : 1.7180946723E+01 (Ha/Bohr) +Pressure : 2.6027704850E+04 (GPa) +Maximum stress : 2.6668364671E+04 (GPa) +Pressure : 2.6027695306E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #443) +==================================================================== +Free energy per atom : -6.4990212763E+01 (Ha/atom) +Total free energy : -4.1593736168E+03 (Ha) +RMS force : 4.4214323539E+00 (Ha/Bohr) +Maximum force : 1.6521895114E+01 (Ha/Bohr) +Pressure : 2.6064367635E+04 (GPa) +Maximum stress : 2.6695500672E+04 (GPa) +Pressure : 2.6064358078E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #444) +==================================================================== +Free energy per atom : -6.4990251314E+01 (Ha/atom) +Total free energy : -4.1593760841E+03 (Ha) +RMS force : 4.3943348908E+00 (Ha/Bohr) +Maximum force : 1.5754497956E+01 (Ha/Bohr) +Pressure : 2.6103909383E+04 (GPa) +Maximum stress : 2.6724418689E+04 (GPa) +Pressure : 2.6103899811E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #445) +==================================================================== +Free energy per atom : -6.4989947865E+01 (Ha/atom) +Total free energy : -4.1593566634E+03 (Ha) +RMS force : 4.3695815975E+00 (Ha/Bohr) +Maximum force : 1.4885659360E+01 (Ha/Bohr) +Pressure : 2.6143587958E+04 (GPa) +Maximum stress : 2.6749773478E+04 (GPa) +Pressure : 2.6143578372E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #446) +==================================================================== +Free energy per atom : -6.4989294145E+01 (Ha/atom) +Total free energy : -4.1593148253E+03 (Ha) +RMS force : 4.3476158056E+00 (Ha/Bohr) +Maximum force : 1.3927191823E+01 (Ha/Bohr) +Pressure : 2.6184776269E+04 (GPa) +Maximum stress : 2.6772313251E+04 (GPa) +Pressure : 2.6184766668E+04 (GPa) +MD step time : 0.027 (sec) +=================================================================== + Self Consistent Field (SCF#447) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -6.4974037731E+01 1.356E-01 2.032 +2 -6.4957321929E+01 9.057E-02 2.030 +3 -6.4930599781E+01 8.684E-03 2.028 +4 -6.4929971894E+01 2.882E-03 2.028 +5 -6.4929897642E+01 1.005E-03 2.028 +6 -6.4929884400E+01 1.477E-04 2.023 +Total number of SCF: 6 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -6.4929884400E+01 (Ha/atom) +Total free energy : -4.1555126016E+03 (Ha) +Band structure energy : 1.0545552751E+02 (Ha) +Exchange correlation energy : -3.3311891016E+02 (Ha) +Self and correction energy : -3.0680011862E+03 (Ha) +-Entropy*kb*T : -3.0117054817E+03 (Ha) +Fermi level : -2.8945577396E+00 (Ha) +RMS force : 4.8421574209E+00 (Ha/Bohr) +Maximum force : 2.6191308253E+01 (Ha/Bohr) +Time for force calculation : 2.127 (sec) +Pressure : 2.5919310010E+04 (GPa) +Maximum stress : 2.6760162853E+04 (GPa) +Time for stress calculation : 0.164 (sec) +MD step time : 14.714 (sec) +==================================================================== + Energy and force calculation (MLFF #448) +==================================================================== +Free energy per atom : -6.4957412963E+01 (Ha/atom) +Total free energy : -4.1572744297E+03 (Ha) +RMS force : 4.4115419277E+00 (Ha/Bohr) +Maximum force : 1.2157696718E+01 (Ha/Bohr) +Pressure : 2.6021556315E+04 (GPa) +Maximum stress : 2.6665078707E+04 (GPa) +Pressure : 2.6021546774E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #449) +==================================================================== +Free energy per atom : -6.4955706612E+01 (Ha/atom) +Total free energy : -4.1571652232E+03 (Ha) +RMS force : 4.4214045560E+00 (Ha/Bohr) +Maximum force : 1.1209498803E+01 (Ha/Bohr) +Pressure : 2.6060790293E+04 (GPa) +Maximum stress : 2.6683786516E+04 (GPa) +Pressure : 2.6060780738E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #450) +==================================================================== +Free energy per atom : -6.4953794566E+01 (Ha/atom) +Total free energy : -4.1570428522E+03 (Ha) +RMS force : 4.4354327472E+00 (Ha/Bohr) +Maximum force : 1.0283745482E+01 (Ha/Bohr) +Pressure : 2.6101107788E+04 (GPa) +Maximum stress : 2.6701446186E+04 (GPa) +Pressure : 2.6101098218E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #451) +==================================================================== +Free energy per atom : -6.4951735462E+01 (Ha/atom) +Total free energy : -4.1569110696E+03 (Ha) +RMS force : 4.4516543292E+00 (Ha/Bohr) +Maximum force : 1.0365052166E+01 (Ha/Bohr) +Pressure : 2.6135881395E+04 (GPa) +Maximum stress : 2.6712634723E+04 (GPa) +Pressure : 2.6135871812E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #452) +==================================================================== +Free energy per atom : -6.4949610587E+01 (Ha/atom) +Total free energy : -4.1567750775E+03 (Ha) +RMS force : 4.4689322091E+00 (Ha/Bohr) +Maximum force : 1.0447981048E+01 (Ha/Bohr) +Pressure : 2.6162819902E+04 (GPa) +Maximum stress : 2.6716239744E+04 (GPa) +Pressure : 2.6162810309E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #453) +==================================================================== +Free energy per atom : -6.4947522801E+01 (Ha/atom) +Total free energy : -4.1566414592E+03 (Ha) +RMS force : 4.4861822556E+00 (Ha/Bohr) +Maximum force : 1.0468837063E+01 (Ha/Bohr) +Pressure : 2.6185322406E+04 (GPa) +Maximum stress : 2.6715409325E+04 (GPa) +Pressure : 2.6185312805E+04 (GPa) +MD step time : 0.026 (sec) +=================================================================== + Self Consistent Field (SCF#454) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -6.4945598924E+01 1.170E-01 2.065 +2 -6.4949603695E+01 8.082E-02 2.060 +3 -6.4946479458E+01 4.505E-03 2.056 +4 -6.4946472433E+01 2.104E-03 2.056 +5 -6.4946473485E+01 2.808E-04 2.055 +Total number of SCF: 5 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -6.4946473485E+01 (Ha/atom) +Total free energy : -4.1565743030E+03 (Ha) +Band structure energy : 1.0427130987E+02 (Ha) +Exchange correlation energy : -3.3310459499E+02 (Ha) +Self and correction energy : -3.0681638068E+03 (Ha) +-Entropy*kb*T : -3.0110700303E+03 (Ha) +Fermi level : -2.8973849010E+00 (Ha) +RMS force : 4.6060839981E+00 (Ha/Bohr) +Maximum force : 1.3974336127E+01 (Ha/Bohr) +Time for force calculation : 2.112 (sec) +Pressure : 2.5895618809E+04 (GPa) +Maximum stress : 2.6418029319E+04 (GPa) +Time for stress calculation : 0.165 (sec) +MD step time : 12.802 (sec) +==================================================================== + Energy and force calculation (MLFF #455) +==================================================================== +Free energy per atom : -6.4930357653E+01 (Ha/atom) +Total free energy : -4.1555428898E+03 (Ha) +RMS force : 4.6322940619E+00 (Ha/Bohr) +Maximum force : 1.0770192413E+01 (Ha/Bohr) +Pressure : 2.6046446100E+04 (GPa) +Maximum stress : 2.6675711446E+04 (GPa) +Pressure : 2.6046436549E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #456) +==================================================================== +Free energy per atom : -6.4929847536E+01 (Ha/atom) +Total free energy : -4.1555102423E+03 (Ha) +RMS force : 4.6532414384E+00 (Ha/Bohr) +Maximum force : 1.0609802537E+01 (Ha/Bohr) +Pressure : 2.6058304746E+04 (GPa) +Maximum stress : 2.6684162935E+04 (GPa) +Pressure : 2.6058295191E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #457) +==================================================================== +Free energy per atom : -6.4929978684E+01 (Ha/atom) +Total free energy : -4.1555186358E+03 (Ha) +RMS force : 4.6737281155E+00 (Ha/Bohr) +Maximum force : 1.0393866808E+01 (Ha/Bohr) +Pressure : 2.6069384553E+04 (GPa) +Maximum stress : 2.6696129471E+04 (GPa) +Pressure : 2.6069374994E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #458) +==================================================================== +Free energy per atom : -6.4930883044E+01 (Ha/atom) +Total free energy : -4.1555765148E+03 (Ha) +RMS force : 4.6937470171E+00 (Ha/Bohr) +Maximum force : 1.0123600036E+01 (Ha/Bohr) +Pressure : 2.6075705650E+04 (GPa) +Maximum stress : 2.6708362855E+04 (GPa) +Pressure : 2.6075696089E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #459) +==================================================================== +Free energy per atom : -6.4932674671E+01 (Ha/atom) +Total free energy : -4.1556911789E+03 (Ha) +RMS force : 4.7128494634E+00 (Ha/Bohr) +Maximum force : 1.0173357424E+01 (Ha/Bohr) +Pressure : 2.6080842864E+04 (GPa) +Maximum stress : 2.6724167711E+04 (GPa) +Pressure : 2.6080833301E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #460) +==================================================================== +Free energy per atom : -6.4935445755E+01 (Ha/atom) +Total free energy : -4.1558685283E+03 (Ha) +RMS force : 4.7301080634E+00 (Ha/Bohr) +Maximum force : 1.0425450704E+01 (Ha/Bohr) +Pressure : 2.6084747149E+04 (GPa) +Maximum stress : 2.6744398746E+04 (GPa) +Pressure : 2.6084737584E+04 (GPa) +MD step time : 0.028 (sec) +==================================================================== + Energy and force calculation (MLFF #461) +==================================================================== +Free energy per atom : -6.4939233428E+01 (Ha/atom) +Total free energy : -4.1561109394E+03 (Ha) +RMS force : 4.7450192278E+00 (Ha/Bohr) +Maximum force : 1.0679566337E+01 (Ha/Bohr) +Pressure : 2.6088051660E+04 (GPa) +Maximum stress : 2.6766184441E+04 (GPa) +Pressure : 2.6088042094E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #462) +==================================================================== +Free energy per atom : -6.4944033155E+01 (Ha/atom) +Total free energy : -4.1564181219E+03 (Ha) +RMS force : 4.7563704095E+00 (Ha/Bohr) +Maximum force : 1.0928379233E+01 (Ha/Bohr) +Pressure : 2.6088431839E+04 (GPa) +Maximum stress : 2.6791021090E+04 (GPa) +Pressure : 2.6088422273E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #463) +==================================================================== +Free energy per atom : -6.4949813894E+01 (Ha/atom) +Total free energy : -4.1567880892E+03 (Ha) +RMS force : 4.7623815429E+00 (Ha/Bohr) +Maximum force : 1.1169218400E+01 (Ha/Bohr) +Pressure : 2.6084267110E+04 (GPa) +Maximum stress : 2.6811927098E+04 (GPa) +Pressure : 2.6084257546E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #464) +==================================================================== +Free energy per atom : -6.4956532436E+01 (Ha/atom) +Total free energy : -4.1572180759E+03 (Ha) +RMS force : 4.7609919436E+00 (Ha/Bohr) +Maximum force : 1.1397662892E+01 (Ha/Bohr) +Pressure : 2.6081166785E+04 (GPa) +Maximum stress : 2.6832816485E+04 (GPa) +Pressure : 2.6081157222E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #465) +==================================================================== +Free energy per atom : -6.4964106672E+01 (Ha/atom) +Total free energy : -4.1577028270E+03 (Ha) +RMS force : 4.7518898744E+00 (Ha/Bohr) +Maximum force : 1.1612799872E+01 (Ha/Bohr) +Pressure : 2.6078489933E+04 (GPa) +Maximum stress : 2.6851170427E+04 (GPa) +Pressure : 2.6078480371E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #466) +==================================================================== +Free energy per atom : -6.4972405153E+01 (Ha/atom) +Total free energy : -4.1582339298E+03 (Ha) +RMS force : 4.7350083283E+00 (Ha/Bohr) +Maximum force : 1.1831794833E+01 (Ha/Bohr) +Pressure : 2.6077427969E+04 (GPa) +Maximum stress : 2.6868777389E+04 (GPa) +Pressure : 2.6077418407E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #467) +==================================================================== +Free energy per atom : -6.4981262183E+01 (Ha/atom) +Total free energy : -4.1588007797E+03 (Ha) +RMS force : 4.7113711998E+00 (Ha/Bohr) +Maximum force : 1.2295949064E+01 (Ha/Bohr) +Pressure : 2.6075305128E+04 (GPa) +Maximum stress : 2.6883886033E+04 (GPa) +Pressure : 2.6075295567E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #468) +==================================================================== +Free energy per atom : -6.4990504212E+01 (Ha/atom) +Total free energy : -4.1593922695E+03 (Ha) +RMS force : 4.6825276057E+00 (Ha/Bohr) +Maximum force : 1.2675214165E+01 (Ha/Bohr) +Pressure : 2.6068170319E+04 (GPa) +Maximum stress : 2.6888408938E+04 (GPa) +Pressure : 2.6068160760E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #469) +==================================================================== +Free energy per atom : -6.4999921560E+01 (Ha/atom) +Total free energy : -4.1599949798E+03 (Ha) +RMS force : 4.6491690453E+00 (Ha/Bohr) +Maximum force : 1.2961591385E+01 (Ha/Bohr) +Pressure : 2.6058864754E+04 (GPa) +Maximum stress : 2.6882451800E+04 (GPa) +Pressure : 2.6058855198E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #470) +==================================================================== +Free energy per atom : -6.5009313821E+01 (Ha/atom) +Total free energy : -4.1605960846E+03 (Ha) +RMS force : 4.6128833856E+00 (Ha/Bohr) +Maximum force : 1.3144173313E+01 (Ha/Bohr) +Pressure : 2.6049610310E+04 (GPa) +Maximum stress : 2.6866634821E+04 (GPa) +Pressure : 2.6049600758E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #471) +==================================================================== +Free energy per atom : -6.5018462794E+01 (Ha/atom) +Total free energy : -4.1611816188E+03 (Ha) +RMS force : 4.5754615969E+00 (Ha/Bohr) +Maximum force : 1.3212948446E+01 (Ha/Bohr) +Pressure : 2.6039719582E+04 (GPa) +Maximum stress : 2.6840317913E+04 (GPa) +Pressure : 2.6039710033E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #472) +==================================================================== +Free energy per atom : -6.5027163568E+01 (Ha/atom) +Total free energy : -4.1617384684E+03 (Ha) +RMS force : 4.5403769830E+00 (Ha/Bohr) +Maximum force : 1.3166589878E+01 (Ha/Bohr) +Pressure : 2.6025729660E+04 (GPa) +Maximum stress : 2.6799570357E+04 (GPa) +Pressure : 2.6025720117E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #473) +==================================================================== +Free energy per atom : -6.5035241185E+01 (Ha/atom) +Total free energy : -4.1622554359E+03 (Ha) +RMS force : 4.5097711288E+00 (Ha/Bohr) +Maximum force : 1.3006867276E+01 (Ha/Bohr) +Pressure : 2.6010060433E+04 (GPa) +Maximum stress : 2.6744423383E+04 (GPa) +Pressure : 2.6010050896E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #474) +==================================================================== +Free energy per atom : -6.5042557946E+01 (Ha/atom) +Total free energy : -4.1627237085E+03 (Ha) +RMS force : 4.4844921207E+00 (Ha/Bohr) +Maximum force : 1.2727542549E+01 (Ha/Bohr) +Pressure : 2.5992633435E+04 (GPa) +Maximum stress : 2.6676798345E+04 (GPa) +Pressure : 2.5992623904E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #475) +==================================================================== +Free energy per atom : -6.5049001844E+01 (Ha/atom) +Total free energy : -4.1631361180E+03 (Ha) +RMS force : 4.4652516005E+00 (Ha/Bohr) +Maximum force : 1.2385225836E+01 (Ha/Bohr) +Pressure : 2.5976245656E+04 (GPa) +Maximum stress : 2.6604496795E+04 (GPa) +Pressure : 2.5976236131E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #476) +==================================================================== +Free energy per atom : -6.5054465855E+01 (Ha/atom) +Total free energy : -4.1634858147E+03 (Ha) +RMS force : 4.4503157781E+00 (Ha/Bohr) +Maximum force : 1.2160342157E+01 (Ha/Bohr) +Pressure : 2.5955309754E+04 (GPa) +Maximum stress : 2.6522375297E+04 (GPa) +Pressure : 2.5955300237E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #477) +==================================================================== +Free energy per atom : -6.5058872370E+01 (Ha/atom) +Total free energy : -4.1637678317E+03 (Ha) +RMS force : 4.4377912326E+00 (Ha/Bohr) +Maximum force : 1.1845316324E+01 (Ha/Bohr) +Pressure : 2.5936766531E+04 (GPa) +Maximum stress : 2.6441668311E+04 (GPa) +Pressure : 2.5936757020E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #478) +==================================================================== +Free energy per atom : -6.5062193815E+01 (Ha/atom) +Total free energy : -4.1639804042E+03 (Ha) +RMS force : 4.4267604911E+00 (Ha/Bohr) +Maximum force : 1.1877395307E+01 (Ha/Bohr) +Pressure : 2.5918367223E+04 (GPa) +Maximum stress : 2.6359078949E+04 (GPa) +Pressure : 2.5918357720E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #479) +==================================================================== +Free energy per atom : -6.5064441008E+01 (Ha/atom) +Total free energy : -4.1641242245E+03 (Ha) +RMS force : 4.4162358779E+00 (Ha/Bohr) +Maximum force : 1.2051228611E+01 (Ha/Bohr) +Pressure : 2.5902526898E+04 (GPa) +Maximum stress : 2.6276650101E+04 (GPa) +Pressure : 2.5902517400E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #480) +==================================================================== +Free energy per atom : -6.5065626972E+01 (Ha/atom) +Total free energy : -4.1642001262E+03 (Ha) +RMS force : 4.4059772316E+00 (Ha/Bohr) +Maximum force : 1.2153802826E+01 (Ha/Bohr) +Pressure : 2.5890392382E+04 (GPa) +Maximum stress : 2.6199480243E+04 (GPa) +Pressure : 2.5890382889E+04 (GPa) +MD step time : 0.028 (sec) +==================================================================== + Energy and force calculation (MLFF #481) +==================================================================== +Free energy per atom : -6.5065757207E+01 (Ha/atom) +Total free energy : -4.1642084612E+03 (Ha) +RMS force : 4.3962115512E+00 (Ha/Bohr) +Maximum force : 1.2312905205E+01 (Ha/Bohr) +Pressure : 2.5883615597E+04 (GPa) +Maximum stress : 2.6128126375E+04 (GPa) +Pressure : 2.5883606106E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #482) +==================================================================== +Free energy per atom : -6.5064847814E+01 (Ha/atom) +Total free energy : -4.1641502601E+03 (Ha) +RMS force : 4.3877902007E+00 (Ha/Bohr) +Maximum force : 1.2600374012E+01 (Ha/Bohr) +Pressure : 2.5879712839E+04 (GPa) +Maximum stress : 2.6058310357E+04 (GPa) +Pressure : 2.5879703350E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #483) +==================================================================== +Free energy per atom : -6.5062876560E+01 (Ha/atom) +Total free energy : -4.1640240999E+03 (Ha) +RMS force : 4.3823666656E+00 (Ha/Bohr) +Maximum force : 1.2820717813E+01 (Ha/Bohr) +Pressure : 2.5881064984E+04 (GPa) +Maximum stress : 2.5995102280E+04 (GPa) +Pressure : 2.5881055494E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #484) +==================================================================== +Free energy per atom : -6.5059801361E+01 (Ha/atom) +Total free energy : -4.1638272871E+03 (Ha) +RMS force : 4.3811842280E+00 (Ha/Bohr) +Maximum force : 1.2969916849E+01 (Ha/Bohr) +Pressure : 2.5885430035E+04 (GPa) +Maximum stress : 2.6010704679E+04 (GPa) +Pressure : 2.5885420543E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #485) +==================================================================== +Free energy per atom : -6.5055601340E+01 (Ha/atom) +Total free energy : -4.1635584857E+03 (Ha) +RMS force : 4.3864193158E+00 (Ha/Bohr) +Maximum force : 1.3046618058E+01 (Ha/Bohr) +Pressure : 2.5895226227E+04 (GPa) +Maximum stress : 2.6093138043E+04 (GPa) +Pressure : 2.5895216731E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #486) +==================================================================== +Free energy per atom : -6.5050269094E+01 (Ha/atom) +Total free energy : -4.1632172220E+03 (Ha) +RMS force : 4.4004269803E+00 (Ha/Bohr) +Maximum force : 1.3050702507E+01 (Ha/Bohr) +Pressure : 2.5910065238E+04 (GPa) +Maximum stress : 2.6176454701E+04 (GPa) +Pressure : 2.5910055737E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #487) +==================================================================== +Free energy per atom : -6.5043801270E+01 (Ha/atom) +Total free energy : -4.1628032813E+03 (Ha) +RMS force : 4.4249308469E+00 (Ha/Bohr) +Maximum force : 1.2982955013E+01 (Ha/Bohr) +Pressure : 2.5927585481E+04 (GPa) +Maximum stress : 2.6255096912E+04 (GPa) +Pressure : 2.5927575974E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #488) +==================================================================== +Free energy per atom : -6.5036190936E+01 (Ha/atom) +Total free energy : -4.1623162199E+03 (Ha) +RMS force : 4.4612162433E+00 (Ha/Bohr) +Maximum force : 1.2849083558E+01 (Ha/Bohr) +Pressure : 2.5949638072E+04 (GPa) +Maximum stress : 2.6334230494E+04 (GPa) +Pressure : 2.5949628557E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #489) +==================================================================== +Free energy per atom : -6.5027480255E+01 (Ha/atom) +Total free energy : -4.1617587363E+03 (Ha) +RMS force : 4.5091562101E+00 (Ha/Bohr) +Maximum force : 1.2657928328E+01 (Ha/Bohr) +Pressure : 2.5969626318E+04 (GPa) +Maximum stress : 2.6404227252E+04 (GPa) +Pressure : 2.5969616795E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #490) +==================================================================== +Free energy per atom : -6.5017783305E+01 (Ha/atom) +Total free energy : -4.1611381315E+03 (Ha) +RMS force : 4.5689244748E+00 (Ha/Bohr) +Maximum force : 1.2413506702E+01 (Ha/Bohr) +Pressure : 2.5985470771E+04 (GPa) +Maximum stress : 2.6459984227E+04 (GPa) +Pressure : 2.5985461243E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #491) +==================================================================== +Free energy per atom : -6.5007255261E+01 (Ha/atom) +Total free energy : -4.1604643367E+03 (Ha) +RMS force : 4.6396410995E+00 (Ha/Bohr) +Maximum force : 1.2120842914E+01 (Ha/Bohr) +Pressure : 2.6002886467E+04 (GPa) +Maximum stress : 2.6508380161E+04 (GPa) +Pressure : 2.6002876932E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #492) +==================================================================== +Free energy per atom : -6.4996126954E+01 (Ha/atom) +Total free energy : -4.1597521251E+03 (Ha) +RMS force : 4.7192467560E+00 (Ha/Bohr) +Maximum force : 1.1787261979E+01 (Ha/Bohr) +Pressure : 2.6018173311E+04 (GPa) +Maximum stress : 2.6547783145E+04 (GPa) +Pressure : 2.6018163771E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #493) +==================================================================== +Free energy per atom : -6.4984676933E+01 (Ha/atom) +Total free energy : -4.1590193237E+03 (Ha) +RMS force : 4.8050509646E+00 (Ha/Bohr) +Maximum force : 1.1419747949E+01 (Ha/Bohr) +Pressure : 2.6030052485E+04 (GPa) +Maximum stress : 2.6572605688E+04 (GPa) +Pressure : 2.6030042941E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #494) +==================================================================== +Free energy per atom : -6.4973231281E+01 (Ha/atom) +Total free energy : -4.1582868020E+03 (Ha) +RMS force : 4.8937768761E+00 (Ha/Bohr) +Maximum force : 1.1023640431E+01 (Ha/Bohr) +Pressure : 2.6036217128E+04 (GPa) +Maximum stress : 2.6576530418E+04 (GPa) +Pressure : 2.6036207581E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #495) +==================================================================== +Free energy per atom : -6.4962202347E+01 (Ha/atom) +Total free energy : -4.1575809502E+03 (Ha) +RMS force : 4.9832982337E+00 (Ha/Bohr) +Maximum force : 1.1053530914E+01 (Ha/Bohr) +Pressure : 2.6038566187E+04 (GPa) +Maximum stress : 2.6565815033E+04 (GPa) +Pressure : 2.6038556639E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #496) +==================================================================== +Free energy per atom : -6.4952054560E+01 (Ha/atom) +Total free energy : -4.1569314918E+03 (Ha) +RMS force : 5.0719777050E+00 (Ha/Bohr) +Maximum force : 1.1186829667E+01 (Ha/Bohr) +Pressure : 2.6037213460E+04 (GPa) +Maximum stress : 2.6539057259E+04 (GPa) +Pressure : 2.6037203913E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #497) +==================================================================== +Free energy per atom : -6.4943243466E+01 (Ha/atom) +Total free energy : -4.1563675818E+03 (Ha) +RMS force : 5.1583648721E+00 (Ha/Bohr) +Maximum force : 1.1254331486E+01 (Ha/Bohr) +Pressure : 2.6033643414E+04 (GPa) +Maximum stress : 2.6500256933E+04 (GPa) +Pressure : 2.6033633868E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #498) +==================================================================== +Free energy per atom : -6.4936163839E+01 (Ha/atom) +Total free energy : -4.1559144857E+03 (Ha) +RMS force : 5.2405208309E+00 (Ha/Bohr) +Maximum force : 1.1247508657E+01 (Ha/Bohr) +Pressure : 2.6028820347E+04 (GPa) +Maximum stress : 2.6453293097E+04 (GPa) +Pressure : 2.6028810803E+04 (GPa) +MD step time : 0.037 (sec) +==================================================================== + Energy and force calculation (MLFF #499) +==================================================================== +Free energy per atom : -6.4931160328E+01 (Ha/atom) +Total free energy : -4.1555942610E+03 (Ha) +RMS force : 5.3157043976E+00 (Ha/Bohr) +Maximum force : 1.1156202775E+01 (Ha/Bohr) +Pressure : 2.6024581830E+04 (GPa) +Maximum stress : 2.6402503704E+04 (GPa) +Pressure : 2.6024572288E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #500) +==================================================================== +Free energy per atom : -6.4928481280E+01 (Ha/atom) +Total free energy : -4.1554228019E+03 (Ha) +RMS force : 5.3806979049E+00 (Ha/Bohr) +Maximum force : 1.1029818325E+01 (Ha/Bohr) +Pressure : 2.6023661987E+04 (GPa) +Maximum stress : 2.6354090478E+04 (GPa) +Pressure : 2.6023652445E+04 (GPa) +MD step time : 0.028 (sec) +==================================================================== + Energy and force calculation (MLFF #501) +==================================================================== +Free energy per atom : -6.4928263551E+01 (Ha/atom) +Total free energy : -4.1554088672E+03 (Ha) +RMS force : 5.4328643963E+00 (Ha/Bohr) +Maximum force : 1.0926998798E+01 (Ha/Bohr) +Pressure : 2.6028622213E+04 (GPa) +Maximum stress : 2.6309326206E+04 (GPa) +Pressure : 2.6028612670E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #502) +==================================================================== +Free energy per atom : -6.4930550578E+01 (Ha/atom) +Total free energy : -4.1555552370E+03 (Ha) +RMS force : 5.4711476447E+00 (Ha/Bohr) +Maximum force : 1.0760245913E+01 (Ha/Bohr) +Pressure : 2.6037062612E+04 (GPa) +Maximum stress : 2.6265426636E+04 (GPa) +Pressure : 2.6037053065E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #503) +==================================================================== +Free energy per atom : -6.4935284144E+01 (Ha/atom) +Total free energy : -4.1558581852E+03 (Ha) +RMS force : 5.4951396920E+00 (Ha/Bohr) +Maximum force : 1.0528312067E+01 (Ha/Bohr) +Pressure : 2.6041024358E+04 (GPa) +Maximum stress : 2.6221712575E+04 (GPa) +Pressure : 2.6041014809E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #504) +==================================================================== +Free energy per atom : -6.4942304076E+01 (Ha/atom) +Total free energy : -4.1563074608E+03 (Ha) +RMS force : 5.5045847324E+00 (Ha/Bohr) +Maximum force : 1.0441963334E+01 (Ha/Bohr) +Pressure : 2.6045400727E+04 (GPa) +Maximum stress : 2.6184973373E+04 (GPa) +Pressure : 2.6045391177E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #505) +==================================================================== +Free energy per atom : -6.4951364565E+01 (Ha/atom) +Total free energy : -4.1568873322E+03 (Ha) +RMS force : 5.4996167431E+00 (Ha/Bohr) +Maximum force : 1.0440517528E+01 (Ha/Bohr) +Pressure : 2.6051828126E+04 (GPa) +Maximum stress : 2.6156462708E+04 (GPa) +Pressure : 2.6051818573E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #506) +==================================================================== +Free energy per atom : -6.4962138790E+01 (Ha/atom) +Total free energy : -4.1575768825E+03 (Ha) +RMS force : 5.4810073501E+00 (Ha/Bohr) +Maximum force : 1.0350510694E+01 (Ha/Bohr) +Pressure : 2.6053096504E+04 (GPa) +Maximum stress : 2.6197323959E+04 (GPa) +Pressure : 2.6053086951E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #507) +==================================================================== +Free energy per atom : -6.4974210897E+01 (Ha/atom) +Total free energy : -4.1583494974E+03 (Ha) +RMS force : 5.4498737134E+00 (Ha/Bohr) +Maximum force : 1.0181064404E+01 (Ha/Bohr) +Pressure : 2.6051364085E+04 (GPa) +Maximum stress : 2.6243421499E+04 (GPa) +Pressure : 2.6051354533E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #508) +==================================================================== +Free energy per atom : -6.4987118992E+01 (Ha/atom) +Total free energy : -4.1591756155E+03 (Ha) +RMS force : 5.4077739948E+00 (Ha/Bohr) +Maximum force : 1.0359009976E+01 (Ha/Bohr) +Pressure : 2.6049424312E+04 (GPa) +Maximum stress : 2.6289440751E+04 (GPa) +Pressure : 2.6049414760E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #509) +==================================================================== +Free energy per atom : -6.5000404864E+01 (Ha/atom) +Total free energy : -4.1600259113E+03 (Ha) +RMS force : 5.3565126447E+00 (Ha/Bohr) +Maximum force : 1.0499574379E+01 (Ha/Bohr) +Pressure : 2.6043926911E+04 (GPa) +Maximum stress : 2.6333772855E+04 (GPa) +Pressure : 2.6043917361E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #510) +==================================================================== +Free energy per atom : -6.5013618966E+01 (Ha/atom) +Total free energy : -4.1608716138E+03 (Ha) +RMS force : 5.2979401072E+00 (Ha/Bohr) +Maximum force : 1.0595222629E+01 (Ha/Bohr) +Pressure : 2.6035156532E+04 (GPa) +Maximum stress : 2.6372405019E+04 (GPa) +Pressure : 2.6035146986E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #511) +==================================================================== +Free energy per atom : -6.5026364388E+01 (Ha/atom) +Total free energy : -4.1616873208E+03 (Ha) +RMS force : 5.2345474105E+00 (Ha/Bohr) +Maximum force : 1.0641177290E+01 (Ha/Bohr) +Pressure : 2.6023408720E+04 (GPa) +Maximum stress : 2.6405997964E+04 (GPa) +Pressure : 2.6023399178E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #512) +==================================================================== +Free energy per atom : -6.5038260242E+01 (Ha/atom) +Total free energy : -4.1624486555E+03 (Ha) +RMS force : 5.1700567054E+00 (Ha/Bohr) +Maximum force : 1.0636681074E+01 (Ha/Bohr) +Pressure : 2.6006505815E+04 (GPa) +Maximum stress : 2.6433508707E+04 (GPa) +Pressure : 2.6006496279E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #513) +==================================================================== +Free energy per atom : -6.5048952428E+01 (Ha/atom) +Total free energy : -4.1631329554E+03 (Ha) +RMS force : 5.1088875245E+00 (Ha/Bohr) +Maximum force : 1.1259550731E+01 (Ha/Bohr) +Pressure : 2.5981818771E+04 (GPa) +Maximum stress : 2.6450632529E+04 (GPa) +Pressure : 2.5981809244E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #514) +==================================================================== +Free energy per atom : -6.5058114771E+01 (Ha/atom) +Total free energy : -4.1637193454E+03 (Ha) +RMS force : 5.0544427091E+00 (Ha/Bohr) +Maximum force : 1.1955670811E+01 (Ha/Bohr) +Pressure : 2.5953203141E+04 (GPa) +Maximum stress : 2.6458564992E+04 (GPa) +Pressure : 2.5953193625E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #515) +==================================================================== +Free energy per atom : -6.5065466989E+01 (Ha/atom) +Total free energy : -4.1641898873E+03 (Ha) +RMS force : 5.0057830523E+00 (Ha/Bohr) +Maximum force : 1.2489363460E+01 (Ha/Bohr) +Pressure : 2.5916369165E+04 (GPa) +Maximum stress : 2.6455041422E+04 (GPa) +Pressure : 2.5916359662E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #516) +==================================================================== +Free energy per atom : -6.5070812833E+01 (Ha/atom) +Total free energy : -4.1645320213E+03 (Ha) +RMS force : 4.9602559708E+00 (Ha/Bohr) +Maximum force : 1.2850028393E+01 (Ha/Bohr) +Pressure : 2.5869756007E+04 (GPa) +Maximum stress : 2.6437162230E+04 (GPa) +Pressure : 2.5869746522E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #517) +==================================================================== +Free energy per atom : -6.5073996074E+01 (Ha/atom) +Total free energy : -4.1647357487E+03 (Ha) +RMS force : 4.9160020062E+00 (Ha/Bohr) +Maximum force : 1.3040547087E+01 (Ha/Bohr) +Pressure : 2.5816463486E+04 (GPa) +Maximum stress : 2.6407694345E+04 (GPa) +Pressure : 2.5816454019E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #518) +==================================================================== +Free energy per atom : -6.5074886609E+01 (Ha/atom) +Total free energy : -4.1647927430E+03 (Ha) +RMS force : 4.8728447212E+00 (Ha/Bohr) +Maximum force : 1.3068401144E+01 (Ha/Bohr) +Pressure : 2.5756825259E+04 (GPa) +Maximum stress : 2.6366809096E+04 (GPa) +Pressure : 2.5756815814E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #519) +==================================================================== +Free energy per atom : -6.5073410439E+01 (Ha/atom) +Total free energy : -4.1646982681E+03 (Ha) +RMS force : 4.8318286271E+00 (Ha/Bohr) +Maximum force : 1.2951818592E+01 (Ha/Bohr) +Pressure : 2.5692663796E+04 (GPa) +Maximum stress : 2.6318972541E+04 (GPa) +Pressure : 2.5692654375E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #520) +==================================================================== +Free energy per atom : -6.5069566691E+01 (Ha/atom) +Total free energy : -4.1644522682E+03 (Ha) +RMS force : 4.7954955860E+00 (Ha/Bohr) +Maximum force : 1.2712102543E+01 (Ha/Bohr) +Pressure : 2.5622960762E+04 (GPa) +Maximum stress : 2.6263982683E+04 (GPa) +Pressure : 2.5622951366E+04 (GPa) +MD step time : 0.028 (sec) +==================================================================== + Energy and force calculation (MLFF #521) +==================================================================== +Free energy per atom : -6.5063371162E+01 (Ha/atom) +Total free energy : -4.1640557544E+03 (Ha) +RMS force : 4.7691003949E+00 (Ha/Bohr) +Maximum force : 1.2366961909E+01 (Ha/Bohr) +Pressure : 2.5550166423E+04 (GPa) +Maximum stress : 2.6202364819E+04 (GPa) +Pressure : 2.5550157054E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #522) +==================================================================== +Free energy per atom : -6.5054889011E+01 (Ha/atom) +Total free energy : -4.1635128967E+03 (Ha) +RMS force : 4.7590477511E+00 (Ha/Bohr) +Maximum force : 1.1943271967E+01 (Ha/Bohr) +Pressure : 2.5477778162E+04 (GPa) +Maximum stress : 2.6139920583E+04 (GPa) +Pressure : 2.5477768820E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #523) +==================================================================== +Free energy per atom : -6.5044228054E+01 (Ha/atom) +Total free energy : -4.1628305955E+03 (Ha) +RMS force : 4.7600911682E+00 (Ha/Bohr) +Maximum force : 1.1468649595E+01 (Ha/Bohr) +Pressure : 2.5406875985E+04 (GPa) +Maximum stress : 2.6079073322E+04 (GPa) +Pressure : 2.5406866669E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #524) +==================================================================== +Free energy per atom : -6.5031510334E+01 (Ha/atom) +Total free energy : -4.1620166614E+03 (Ha) +RMS force : 4.7672890589E+00 (Ha/Bohr) +Maximum force : 1.0965474767E+01 (Ha/Bohr) +Pressure : 2.5338787083E+04 (GPa) +Maximum stress : 2.6024042999E+04 (GPa) +Pressure : 2.5338777792E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #525) +==================================================================== +Free energy per atom : -6.5016885990E+01 (Ha/atom) +Total free energy : -4.1610807034E+03 (Ha) +RMS force : 4.7786691108E+00 (Ha/Bohr) +Maximum force : 1.1113199879E+01 (Ha/Bohr) +Pressure : 2.5269157091E+04 (GPa) +Maximum stress : 2.5972078078E+04 (GPa) +Pressure : 2.5269147826E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #526) +==================================================================== +Free energy per atom : -6.5000529165E+01 (Ha/atom) +Total free energy : -4.1600338665E+03 (Ha) +RMS force : 4.7930867566E+00 (Ha/Bohr) +Maximum force : 1.1231309848E+01 (Ha/Bohr) +Pressure : 2.5194575764E+04 (GPa) +Maximum stress : 2.5921785627E+04 (GPa) +Pressure : 2.5194566526E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #527) +==================================================================== +Free energy per atom : -6.4982663229E+01 (Ha/atom) +Total free energy : -4.1588904467E+03 (Ha) +RMS force : 4.8107704051E+00 (Ha/Bohr) +Maximum force : 1.1908031657E+01 (Ha/Bohr) +Pressure : 2.5119858619E+04 (GPa) +Maximum stress : 2.5878180139E+04 (GPa) +Pressure : 2.5119849408E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #528) +==================================================================== +Free energy per atom : -6.4963531174E+01 (Ha/atom) +Total free energy : -4.1576659952E+03 (Ha) +RMS force : 4.8321645705E+00 (Ha/Bohr) +Maximum force : 1.2548048367E+01 (Ha/Bohr) +Pressure : 2.5048026791E+04 (GPa) +Maximum stress : 2.5842802955E+04 (GPa) +Pressure : 2.5048017607E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #529) +==================================================================== +Free energy per atom : -6.4943369343E+01 (Ha/atom) +Total free energy : -4.1563756379E+03 (Ha) +RMS force : 4.8591207880E+00 (Ha/Bohr) +Maximum force : 1.3085855745E+01 (Ha/Bohr) +Pressure : 2.4981104534E+04 (GPa) +Maximum stress : 2.5815686988E+04 (GPa) +Pressure : 2.4981095374E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #530) +==================================================================== +Free energy per atom : -6.4922405785E+01 (Ha/atom) +Total free energy : -4.1550339702E+03 (Ha) +RMS force : 4.8925573961E+00 (Ha/Bohr) +Maximum force : 1.3525382817E+01 (Ha/Bohr) +Pressure : 2.4916698631E+04 (GPa) +Maximum stress : 2.5797287231E+04 (GPa) +Pressure : 2.4916689495E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #531) +==================================================================== +Free energy per atom : -6.4900899788E+01 (Ha/atom) +Total free energy : -4.1536575865E+03 (Ha) +RMS force : 4.9307400271E+00 (Ha/Bohr) +Maximum force : 1.3868622740E+01 (Ha/Bohr) +Pressure : 2.4857230867E+04 (GPa) +Maximum stress : 2.5790979597E+04 (GPa) +Pressure : 2.4857221752E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #532) +==================================================================== +Free energy per atom : -6.4879112988E+01 (Ha/atom) +Total free energy : -4.1522632312E+03 (Ha) +RMS force : 4.9721482951E+00 (Ha/Bohr) +Maximum force : 1.4123226620E+01 (Ha/Bohr) +Pressure : 2.4802351846E+04 (GPa) +Maximum stress : 2.5795181616E+04 (GPa) +Pressure : 2.4802342752E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #533) +==================================================================== +Free energy per atom : -6.4857319500E+01 (Ha/atom) +Total free energy : -4.1508684480E+03 (Ha) +RMS force : 5.0150622547E+00 (Ha/Bohr) +Maximum force : 1.4303477938E+01 (Ha/Bohr) +Pressure : 2.4751274159E+04 (GPa) +Maximum stress : 2.5806748127E+04 (GPa) +Pressure : 2.4751265083E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #534) +==================================================================== +Free energy per atom : -6.4835814131E+01 (Ha/atom) +Total free energy : -4.1494921044E+03 (Ha) +RMS force : 5.0592028939E+00 (Ha/Bohr) +Maximum force : 1.4420883503E+01 (Ha/Bohr) +Pressure : 2.4704155396E+04 (GPa) +Maximum stress : 2.5821022329E+04 (GPa) +Pressure : 2.4704146337E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #535) +==================================================================== +Free energy per atom : -6.4814885608E+01 (Ha/atom) +Total free energy : -4.1481526789E+03 (Ha) +RMS force : 5.1051182447E+00 (Ha/Bohr) +Maximum force : 1.4487988007E+01 (Ha/Bohr) +Pressure : 2.4660498895E+04 (GPa) +Maximum stress : 2.5837338870E+04 (GPa) +Pressure : 2.4660489852E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #536) +==================================================================== +Free energy per atom : -6.4794828560E+01 (Ha/atom) +Total free energy : -4.1468690278E+03 (Ha) +RMS force : 5.1525975499E+00 (Ha/Bohr) +Maximum force : 1.4520157393E+01 (Ha/Bohr) +Pressure : 2.4622521247E+04 (GPa) +Maximum stress : 2.5858185624E+04 (GPa) +Pressure : 2.4622512219E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #537) +==================================================================== +Free energy per atom : -6.4775951130E+01 (Ha/atom) +Total free energy : -4.1456608723E+03 (Ha) +RMS force : 5.2011432900E+00 (Ha/Bohr) +Maximum force : 1.4532823377E+01 (Ha/Bohr) +Pressure : 2.4594090308E+04 (GPa) +Maximum stress : 2.5885630700E+04 (GPa) +Pressure : 2.4594081290E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #538) +==================================================================== +Free energy per atom : -6.4758556442E+01 (Ha/atom) +Total free energy : -4.1445476123E+03 (Ha) +RMS force : 5.2493700696E+00 (Ha/Bohr) +Maximum force : 1.4537519547E+01 (Ha/Bohr) +Pressure : 2.4575943092E+04 (GPa) +Maximum stress : 2.5916806076E+04 (GPa) +Pressure : 2.4575934081E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #539) +==================================================================== +Free energy per atom : -6.4742936756E+01 (Ha/atom) +Total free energy : -4.1435479524E+03 (Ha) +RMS force : 5.2958514382E+00 (Ha/Bohr) +Maximum force : 1.4543083740E+01 (Ha/Bohr) +Pressure : 2.4566471398E+04 (GPa) +Maximum stress : 2.5949816864E+04 (GPa) +Pressure : 2.4566462390E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #540) +==================================================================== +Free energy per atom : -6.4729375199E+01 (Ha/atom) +Total free energy : -4.1426800127E+03 (Ha) +RMS force : 5.3399241577E+00 (Ha/Bohr) +Maximum force : 1.4560129449E+01 (Ha/Bohr) +Pressure : 2.4565206931E+04 (GPa) +Maximum stress : 2.5987586889E+04 (GPa) +Pressure : 2.4565197923E+04 (GPa) +MD step time : 0.028 (sec) +==================================================================== + Energy and force calculation (MLFF #541) +==================================================================== +Free energy per atom : -6.4718135997E+01 (Ha/atom) +Total free energy : -4.1419607038E+03 (Ha) +RMS force : 5.3810656921E+00 (Ha/Bohr) +Maximum force : 1.4596352748E+01 (Ha/Bohr) +Pressure : 2.4572944677E+04 (GPa) +Maximum stress : 2.6027852938E+04 (GPa) +Pressure : 2.4572935667E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #542) +==================================================================== +Free energy per atom : -6.4709437372E+01 (Ha/atom) +Total free energy : -4.1414039918E+03 (Ha) +RMS force : 5.4189715997E+00 (Ha/Bohr) +Maximum force : 1.4650636870E+01 (Ha/Bohr) +Pressure : 2.4587941434E+04 (GPa) +Maximum stress : 2.6066364218E+04 (GPa) +Pressure : 2.4587932418E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #543) +==================================================================== +Free energy per atom : -6.4703423833E+01 (Ha/atom) +Total free energy : -4.1410191253E+03 (Ha) +RMS force : 5.4533675307E+00 (Ha/Bohr) +Maximum force : 1.4713816980E+01 (Ha/Bohr) +Pressure : 2.4606181561E+04 (GPa) +Maximum stress : 2.6101146111E+04 (GPa) +Pressure : 2.4606172539E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #544) +==================================================================== +Free energy per atom : -6.4700197560E+01 (Ha/atom) +Total free energy : -4.1408126438E+03 (Ha) +RMS force : 5.4833291613E+00 (Ha/Bohr) +Maximum force : 1.4771990860E+01 (Ha/Bohr) +Pressure : 2.4629418481E+04 (GPa) +Maximum stress : 2.6134407217E+04 (GPa) +Pressure : 2.4629409450E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #545) +==================================================================== +Free energy per atom : -6.4699806168E+01 (Ha/atom) +Total free energy : -4.1407875948E+03 (Ha) +RMS force : 5.5068895204E+00 (Ha/Bohr) +Maximum force : 1.4809799648E+01 (Ha/Bohr) +Pressure : 2.4662411592E+04 (GPa) +Maximum stress : 2.6167806987E+04 (GPa) +Pressure : 2.4662402549E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #546) +==================================================================== +Free energy per atom : -6.4702226163E+01 (Ha/atom) +Total free energy : -4.1409424744E+03 (Ha) +RMS force : 5.5224634165E+00 (Ha/Bohr) +Maximum force : 1.4805638936E+01 (Ha/Bohr) +Pressure : 2.4700414132E+04 (GPa) +Maximum stress : 2.6200409727E+04 (GPa) +Pressure : 2.4700405075E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #547) +==================================================================== +Free energy per atom : -6.4707343717E+01 (Ha/atom) +Total free energy : -4.1412699979E+03 (Ha) +RMS force : 5.5290900876E+00 (Ha/Bohr) +Maximum force : 1.4737836970E+01 (Ha/Bohr) +Pressure : 2.4739478792E+04 (GPa) +Maximum stress : 2.6226140386E+04 (GPa) +Pressure : 2.4739469721E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #548) +==================================================================== +Free energy per atom : -6.4714950139E+01 (Ha/atom) +Total free energy : -4.1417568089E+03 (Ha) +RMS force : 5.5236803941E+00 (Ha/Bohr) +Maximum force : 1.4581210888E+01 (Ha/Bohr) +Pressure : 2.4780984571E+04 (GPa) +Maximum stress : 2.6246932480E+04 (GPa) +Pressure : 2.4780975485E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #549) +==================================================================== +Free energy per atom : -6.4724769569E+01 (Ha/atom) +Total free energy : -4.1423852524E+03 (Ha) +RMS force : 5.5042336315E+00 (Ha/Bohr) +Maximum force : 1.4839375024E+01 (Ha/Bohr) +Pressure : 2.4821240952E+04 (GPa) +Maximum stress : 2.6262807855E+04 (GPa) +Pressure : 2.4821231850E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #550) +==================================================================== +Free energy per atom : -6.4736479066E+01 (Ha/atom) +Total free energy : -4.1431346602E+03 (Ha) +RMS force : 5.4704313616E+00 (Ha/Bohr) +Maximum force : 1.5234268482E+01 (Ha/Bohr) +Pressure : 2.4864513156E+04 (GPa) +Maximum stress : 2.6279808169E+04 (GPa) +Pressure : 2.4864504039E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #551) +==================================================================== +Free energy per atom : -6.4749709673E+01 (Ha/atom) +Total free energy : -4.1439814191E+03 (Ha) +RMS force : 5.4226812338E+00 (Ha/Bohr) +Maximum force : 1.5567078103E+01 (Ha/Bohr) +Pressure : 2.4906920579E+04 (GPa) +Maximum stress : 2.6293300555E+04 (GPa) +Pressure : 2.4906911447E+04 (GPa) +MD step time : 0.028 (sec) +==================================================================== + Energy and force calculation (MLFF #552) +==================================================================== +Free energy per atom : -6.4764070712E+01 (Ha/atom) +Total free energy : -4.1449005255E+03 (Ha) +RMS force : 5.3631448486E+00 (Ha/Bohr) +Maximum force : 1.5830219496E+01 (Ha/Bohr) +Pressure : 2.4944696406E+04 (GPa) +Maximum stress : 2.6303545117E+04 (GPa) +Pressure : 2.4944687260E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #553) +==================================================================== +Free energy per atom : -6.4779142535E+01 (Ha/atom) +Total free energy : -4.1458651222E+03 (Ha) +RMS force : 5.2954009640E+00 (Ha/Bohr) +Maximum force : 1.6012503745E+01 (Ha/Bohr) +Pressure : 2.4978458054E+04 (GPa) +Maximum stress : 2.6312805927E+04 (GPa) +Pressure : 2.4978448896E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #554) +==================================================================== +Free energy per atom : -6.4794534062E+01 (Ha/atom) +Total free energy : -4.1468501800E+03 (Ha) +RMS force : 5.2248464086E+00 (Ha/Bohr) +Maximum force : 1.6102243205E+01 (Ha/Bohr) +Pressure : 2.5006195761E+04 (GPa) +Maximum stress : 2.6322441120E+04 (GPa) +Pressure : 2.5006186592E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #555) +==================================================================== +Free energy per atom : -6.4809860749E+01 (Ha/atom) +Total free energy : -4.1478310879E+03 (Ha) +RMS force : 5.1589350187E+00 (Ha/Bohr) +Maximum force : 1.6089646829E+01 (Ha/Bohr) +Pressure : 2.5029924459E+04 (GPa) +Maximum stress : 2.6331465898E+04 (GPa) +Pressure : 2.5029915282E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #556) +==================================================================== +Free energy per atom : -6.4824758960E+01 (Ha/atom) +Total free energy : -4.1487845735E+03 (Ha) +RMS force : 5.0997959212E+00 (Ha/Bohr) +Maximum force : 1.5962850050E+01 (Ha/Bohr) +Pressure : 2.5050170076E+04 (GPa) +Maximum stress : 2.6342690476E+04 (GPa) +Pressure : 2.5050160891E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #557) +==================================================================== +Free energy per atom : -6.4838890967E+01 (Ha/atom) +Total free energy : -4.1496890219E+03 (Ha) +RMS force : 5.0470366792E+00 (Ha/Bohr) +Maximum force : 1.5710381769E+01 (Ha/Bohr) +Pressure : 2.5067646229E+04 (GPa) +Maximum stress : 2.6354511977E+04 (GPa) +Pressure : 2.5067637038E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #558) +==================================================================== +Free energy per atom : -6.4851963339E+01 (Ha/atom) +Total free energy : -4.1505256537E+03 (Ha) +RMS force : 5.0024058761E+00 (Ha/Bohr) +Maximum force : 1.5329841259E+01 (Ha/Bohr) +Pressure : 2.5080327027E+04 (GPa) +Maximum stress : 2.6369081722E+04 (GPa) +Pressure : 2.5080317830E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #559) +==================================================================== +Free energy per atom : -6.4863731103E+01 (Ha/atom) +Total free energy : -4.1512787906E+03 (Ha) +RMS force : 4.9681872348E+00 (Ha/Bohr) +Maximum force : 1.4818036297E+01 (Ha/Bohr) +Pressure : 2.5092940879E+04 (GPa) +Maximum stress : 2.6387281486E+04 (GPa) +Pressure : 2.5092931678E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #560) +==================================================================== +Free energy per atom : -6.4874026053E+01 (Ha/atom) +Total free energy : -4.1519376674E+03 (Ha) +RMS force : 4.9460205282E+00 (Ha/Bohr) +Maximum force : 1.4178445751E+01 (Ha/Bohr) +Pressure : 2.5103975431E+04 (GPa) +Maximum stress : 2.6404025926E+04 (GPa) +Pressure : 2.5103966226E+04 (GPa) +MD step time : 0.028 (sec) +==================================================================== + Energy and force calculation (MLFF #561) +==================================================================== +Free energy per atom : -6.4882781692E+01 (Ha/atom) +Total free energy : -4.1524980283E+03 (Ha) +RMS force : 4.9364845744E+00 (Ha/Bohr) +Maximum force : 1.3418383212E+01 (Ha/Bohr) +Pressure : 2.5118078161E+04 (GPa) +Maximum stress : 2.6423133197E+04 (GPa) +Pressure : 2.5118068951E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #562) +==================================================================== +Free energy per atom : -6.4890012502E+01 (Ha/atom) +Total free energy : -4.1529608001E+03 (Ha) +RMS force : 4.9396096024E+00 (Ha/Bohr) +Maximum force : 1.3384406963E+01 (Ha/Bohr) +Pressure : 2.5133347765E+04 (GPa) +Maximum stress : 2.6438436292E+04 (GPa) +Pressure : 2.5133338549E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #563) +==================================================================== +Free energy per atom : -6.4895827808E+01 (Ha/atom) +Total free energy : -4.1533329797E+03 (Ha) +RMS force : 4.9550268721E+00 (Ha/Bohr) +Maximum force : 1.3710152714E+01 (Ha/Bohr) +Pressure : 2.5155013263E+04 (GPa) +Maximum stress : 2.6455174094E+04 (GPa) +Pressure : 2.5155004040E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #564) +==================================================================== +Free energy per atom : -6.4900400443E+01 (Ha/atom) +Total free energy : -4.1536256283E+03 (Ha) +RMS force : 4.9821426002E+00 (Ha/Bohr) +Maximum force : 1.4024263491E+01 (Ha/Bohr) +Pressure : 2.5182372516E+04 (GPa) +Maximum stress : 2.6470596848E+04 (GPa) +Pressure : 2.5182363282E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #565) +==================================================================== +Free energy per atom : -6.4903948112E+01 (Ha/atom) +Total free energy : -4.1538526792E+03 (Ha) +RMS force : 5.0298101638E+00 (Ha/Bohr) +Maximum force : 1.4307807300E+01 (Ha/Bohr) +Pressure : 2.5214873830E+04 (GPa) +Maximum stress : 2.6487197435E+04 (GPa) +Pressure : 2.5214864584E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #566) +==================================================================== +Free energy per atom : -6.4906715064E+01 (Ha/atom) +Total free energy : -4.1540297641E+03 (Ha) +RMS force : 5.0951762576E+00 (Ha/Bohr) +Maximum force : 1.4538386616E+01 (Ha/Bohr) +Pressure : 2.5251049859E+04 (GPa) +Maximum stress : 2.6500854702E+04 (GPa) +Pressure : 2.5251040600E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #567) +==================================================================== +Free energy per atom : -6.4908954318E+01 (Ha/atom) +Total free energy : -4.1541730763E+03 (Ha) +RMS force : 5.1617521023E+00 (Ha/Bohr) +Maximum force : 1.4691191647E+01 (Ha/Bohr) +Pressure : 2.5292946473E+04 (GPa) +Maximum stress : 2.6513061715E+04 (GPa) +Pressure : 2.5292937199E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #568) +==================================================================== +Free energy per atom : -6.4910899030E+01 (Ha/atom) +Total free energy : -4.1542975379E+03 (Ha) +RMS force : 5.2252159735E+00 (Ha/Bohr) +Maximum force : 1.4740066095E+01 (Ha/Bohr) +Pressure : 2.5344257414E+04 (GPa) +Maximum stress : 2.6531247577E+04 (GPa) +Pressure : 2.5344248121E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #569) +==================================================================== +Free energy per atom : -6.4912757125E+01 (Ha/atom) +Total free energy : -4.1544164560E+03 (Ha) +RMS force : 5.2832489875E+00 (Ha/Bohr) +Maximum force : 1.4656928246E+01 (Ha/Bohr) +Pressure : 2.5406172480E+04 (GPa) +Maximum stress : 2.6559656853E+04 (GPa) +Pressure : 2.5406163165E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #570) +==================================================================== +Free energy per atom : -6.4914665549E+01 (Ha/atom) +Total free energy : -4.1545385951E+03 (Ha) +RMS force : 5.3345912088E+00 (Ha/Bohr) +Maximum force : 1.4419834728E+01 (Ha/Bohr) +Pressure : 2.5477850196E+04 (GPa) +Maximum stress : 2.6597328012E+04 (GPa) +Pressure : 2.5477840854E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #571) +==================================================================== +Free energy per atom : -6.4916690473E+01 (Ha/atom) +Total free energy : -4.1546681903E+03 (Ha) +RMS force : 5.3776122315E+00 (Ha/Bohr) +Maximum force : 1.4011639194E+01 (Ha/Bohr) +Pressure : 2.5557387993E+04 (GPa) +Maximum stress : 2.6643259516E+04 (GPa) +Pressure : 2.5557378622E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #572) +==================================================================== +Free energy per atom : -6.4918807344E+01 (Ha/atom) +Total free energy : -4.1548036700E+03 (Ha) +RMS force : 5.4102135050E+00 (Ha/Bohr) +Maximum force : 1.3425176261E+01 (Ha/Bohr) +Pressure : 2.5639759847E+04 (GPa) +Maximum stress : 2.6693510193E+04 (GPa) +Pressure : 2.5639750446E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #573) +==================================================================== +Free energy per atom : -6.4920913138E+01 (Ha/atom) +Total free energy : -4.1549384408E+03 (Ha) +RMS force : 5.4302411590E+00 (Ha/Bohr) +Maximum force : 1.2663626937E+01 (Ha/Bohr) +Pressure : 2.5720283065E+04 (GPa) +Maximum stress : 2.6745902349E+04 (GPa) +Pressure : 2.5720273634E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #574) +==================================================================== +Free energy per atom : -6.4922821280E+01 (Ha/atom) +Total free energy : -4.1550605620E+03 (Ha) +RMS force : 5.4373492600E+00 (Ha/Bohr) +Maximum force : 1.2730397807E+01 (Ha/Bohr) +Pressure : 2.5791995557E+04 (GPa) +Maximum stress : 2.6791274215E+04 (GPa) +Pressure : 2.5791986100E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #575) +==================================================================== +Free energy per atom : -6.4924338378E+01 (Ha/atom) +Total free energy : -4.1551576562E+03 (Ha) +RMS force : 5.4325562800E+00 (Ha/Bohr) +Maximum force : 1.2899776106E+01 (Ha/Bohr) +Pressure : 2.5857072139E+04 (GPa) +Maximum stress : 2.6829282780E+04 (GPa) +Pressure : 2.5857062658E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #576) +==================================================================== +Free energy per atom : -6.4925281260E+01 (Ha/atom) +Total free energy : -4.1552180006E+03 (Ha) +RMS force : 5.4172392586E+00 (Ha/Bohr) +Maximum force : 1.3090569552E+01 (Ha/Bohr) +Pressure : 2.5914323947E+04 (GPa) +Maximum stress : 2.6855400789E+04 (GPa) +Pressure : 2.5914314445E+04 (GPa) +MD step time : 0.056 (sec) +==================================================================== + Energy and force calculation (MLFF #577) +==================================================================== +Free energy per atom : -6.4925480114E+01 (Ha/atom) +Total free energy : -4.1552307273E+03 (Ha) +RMS force : 5.3937036763E+00 (Ha/Bohr) +Maximum force : 1.3195194263E+01 (Ha/Bohr) +Pressure : 2.5959876987E+04 (GPa) +Maximum stress : 2.6866953238E+04 (GPa) +Pressure : 2.5959867468E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #578) +==================================================================== +Free energy per atom : -6.4924782042E+01 (Ha/atom) +Total free energy : -4.1551860507E+03 (Ha) +RMS force : 5.3616254438E+00 (Ha/Bohr) +Maximum force : 1.3448199685E+01 (Ha/Bohr) +Pressure : 2.5993257343E+04 (GPa) +Maximum stress : 2.6864538364E+04 (GPa) +Pressure : 2.5993247812E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #579) +==================================================================== +Free energy per atom : -6.4923089734E+01 (Ha/atom) +Total free energy : -4.1550777430E+03 (Ha) +RMS force : 5.3220320905E+00 (Ha/Bohr) +Maximum force : 1.3792033557E+01 (Ha/Bohr) +Pressure : 2.6015427116E+04 (GPa) +Maximum stress : 2.6843314034E+04 (GPa) +Pressure : 2.6015417577E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #580) +==================================================================== +Free energy per atom : -6.4920383655E+01 (Ha/atom) +Total free energy : -4.1549045539E+03 (Ha) +RMS force : 5.2775993105E+00 (Ha/Bohr) +Maximum force : 1.4065822775E+01 (Ha/Bohr) +Pressure : 2.6025370448E+04 (GPa) +Maximum stress : 2.6801713061E+04 (GPa) +Pressure : 2.6025360905E+04 (GPa) +MD step time : 0.028 (sec) +==================================================================== + Energy and force calculation (MLFF #581) +==================================================================== +Free energy per atom : -6.4916692247E+01 (Ha/atom) +Total free energy : -4.1546683038E+03 (Ha) +RMS force : 5.2316047004E+00 (Ha/Bohr) +Maximum force : 1.4269915518E+01 (Ha/Bohr) +Pressure : 2.6025343345E+04 (GPa) +Maximum stress : 2.6741685513E+04 (GPa) +Pressure : 2.6025333803E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #582) +==================================================================== +Free energy per atom : -6.4912069946E+01 (Ha/atom) +Total free energy : -4.1543724765E+03 (Ha) +RMS force : 5.1890745301E+00 (Ha/Bohr) +Maximum force : 1.4408032973E+01 (Ha/Bohr) +Pressure : 2.6018450648E+04 (GPa) +Maximum stress : 2.6667455707E+04 (GPa) +Pressure : 2.6018441108E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #583) +==================================================================== +Free energy per atom : -6.4906581089E+01 (Ha/atom) +Total free energy : -4.1540211897E+03 (Ha) +RMS force : 5.1551137535E+00 (Ha/Bohr) +Maximum force : 1.4483364633E+01 (Ha/Bohr) +Pressure : 2.6003818519E+04 (GPa) +Maximum stress : 2.6576408497E+04 (GPa) +Pressure : 2.6003808984E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #584) +==================================================================== +Free energy per atom : -6.4900321463E+01 (Ha/atom) +Total free energy : -4.1536205736E+03 (Ha) +RMS force : 5.1281548574E+00 (Ha/Bohr) +Maximum force : 1.4496306323E+01 (Ha/Bohr) +Pressure : 2.5982429809E+04 (GPa) +Maximum stress : 2.6474135704E+04 (GPa) +Pressure : 2.5982420282E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #585) +==================================================================== +Free energy per atom : -6.4893374127E+01 (Ha/atom) +Total free energy : -4.1531759441E+03 (Ha) +RMS force : 5.1062882329E+00 (Ha/Bohr) +Maximum force : 1.4450885012E+01 (Ha/Bohr) +Pressure : 2.5960086015E+04 (GPa) +Maximum stress : 2.6369294173E+04 (GPa) +Pressure : 2.5960076496E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #586) +==================================================================== +Free energy per atom : -6.4885819342E+01 (Ha/atom) +Total free energy : -4.1526924379E+03 (Ha) +RMS force : 5.0918744693E+00 (Ha/Bohr) +Maximum force : 1.4346279285E+01 (Ha/Bohr) +Pressure : 2.5935346026E+04 (GPa) +Maximum stress : 2.6257464508E+04 (GPa) +Pressure : 2.5935336516E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #587) +==================================================================== +Free energy per atom : -6.4877733049E+01 (Ha/atom) +Total free energy : -4.1521749151E+03 (Ha) +RMS force : 5.0862527529E+00 (Ha/Bohr) +Maximum force : 1.4189071679E+01 (Ha/Bohr) +Pressure : 2.5908462861E+04 (GPa) +Maximum stress : 2.6223594210E+04 (GPa) +Pressure : 2.5908453361E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #588) +==================================================================== +Free energy per atom : -6.4869178687E+01 (Ha/atom) +Total free energy : -4.1516274359E+03 (Ha) +RMS force : 5.0860923624E+00 (Ha/Bohr) +Maximum force : 1.3984882763E+01 (Ha/Bohr) +Pressure : 2.5880823453E+04 (GPa) +Maximum stress : 2.6271314714E+04 (GPa) +Pressure : 2.5880813964E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #589) +==================================================================== +Free energy per atom : -6.4860188432E+01 (Ha/atom) +Total free energy : -4.1510520597E+03 (Ha) +RMS force : 5.0903007022E+00 (Ha/Bohr) +Maximum force : 1.3935973161E+01 (Ha/Bohr) +Pressure : 2.5853084796E+04 (GPa) +Maximum stress : 2.6320162502E+04 (GPa) +Pressure : 2.5853075317E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #590) +==================================================================== +Free energy per atom : -6.4850792534E+01 (Ha/atom) +Total free energy : -4.1504507222E+03 (Ha) +RMS force : 5.0986927759E+00 (Ha/Bohr) +Maximum force : 1.3814621501E+01 (Ha/Bohr) +Pressure : 2.5821850452E+04 (GPa) +Maximum stress : 2.6360195355E+04 (GPa) +Pressure : 2.5821840984E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #591) +==================================================================== +Free energy per atom : -6.4841050744E+01 (Ha/atom) +Total free energy : -4.1498272476E+03 (Ha) +RMS force : 5.1105777835E+00 (Ha/Bohr) +Maximum force : 1.3601865263E+01 (Ha/Bohr) +Pressure : 2.5785224932E+04 (GPa) +Maximum stress : 2.6393761131E+04 (GPa) +Pressure : 2.5785215478E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #592) +==================================================================== +Free energy per atom : -6.4831038366E+01 (Ha/atom) +Total free energy : -4.1491864554E+03 (Ha) +RMS force : 5.1255455173E+00 (Ha/Bohr) +Maximum force : 1.3476861638E+01 (Ha/Bohr) +Pressure : 2.5744114280E+04 (GPa) +Maximum stress : 2.6427550430E+04 (GPa) +Pressure : 2.5744104840E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #593) +==================================================================== +Free energy per atom : -6.4820856877E+01 (Ha/atom) +Total free energy : -4.1485348401E+03 (Ha) +RMS force : 5.1432801094E+00 (Ha/Bohr) +Maximum force : 1.3739463152E+01 (Ha/Bohr) +Pressure : 2.5702049612E+04 (GPa) +Maximum stress : 2.6462805584E+04 (GPa) +Pressure : 2.5702040188E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #594) +==================================================================== +Free energy per atom : -6.4810619001E+01 (Ha/atom) +Total free energy : -4.1478796161E+03 (Ha) +RMS force : 5.1643720041E+00 (Ha/Bohr) +Maximum force : 1.3877443012E+01 (Ha/Bohr) +Pressure : 2.5658791224E+04 (GPa) +Maximum stress : 2.6498754694E+04 (GPa) +Pressure : 2.5658781815E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #595) +==================================================================== +Free energy per atom : -6.4800407458E+01 (Ha/atom) +Total free energy : -4.1472260773E+03 (Ha) +RMS force : 5.1884635019E+00 (Ha/Bohr) +Maximum force : 1.3888885546E+01 (Ha/Bohr) +Pressure : 2.5613493780E+04 (GPa) +Maximum stress : 2.6533712570E+04 (GPa) +Pressure : 2.5613484389E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #596) +==================================================================== +Free energy per atom : -6.4790317773E+01 (Ha/atom) +Total free energy : -4.1465803375E+03 (Ha) +RMS force : 5.2135895012E+00 (Ha/Bohr) +Maximum force : 1.3776851529E+01 (Ha/Bohr) +Pressure : 2.5569399733E+04 (GPa) +Maximum stress : 2.6572657377E+04 (GPa) +Pressure : 2.5569390358E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #597) +==================================================================== +Free energy per atom : -6.4780429864E+01 (Ha/atom) +Total free energy : -4.1459475113E+03 (Ha) +RMS force : 5.2381430437E+00 (Ha/Bohr) +Maximum force : 1.3547788744E+01 (Ha/Bohr) +Pressure : 2.5527122399E+04 (GPa) +Maximum stress : 2.6614556441E+04 (GPa) +Pressure : 2.5527113039E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #598) +==================================================================== +Free energy per atom : -6.4770816763E+01 (Ha/atom) +Total free energy : -4.1453322728E+03 (Ha) +RMS force : 5.2606725100E+00 (Ha/Bohr) +Maximum force : 1.3211783041E+01 (Ha/Bohr) +Pressure : 2.5486953604E+04 (GPa) +Maximum stress : 2.6658328483E+04 (GPa) +Pressure : 2.5486944258E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #599) +==================================================================== +Free energy per atom : -6.4761513781E+01 (Ha/atom) +Total free energy : -4.1447368820E+03 (Ha) +RMS force : 5.2799947720E+00 (Ha/Bohr) +Maximum force : 1.2781187008E+01 (Ha/Bohr) +Pressure : 2.5448928168E+04 (GPa) +Maximum stress : 2.6698994500E+04 (GPa) +Pressure : 2.5448918837E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #600) +==================================================================== +Free energy per atom : -6.4752520616E+01 (Ha/atom) +Total free energy : -4.1441613194E+03 (Ha) +RMS force : 5.2959736987E+00 (Ha/Bohr) +Maximum force : 1.2482145269E+01 (Ha/Bohr) +Pressure : 2.5415685485E+04 (GPa) +Maximum stress : 2.6740889670E+04 (GPa) +Pressure : 2.5415676165E+04 (GPa) +MD step time : 0.028 (sec) +==================================================================== + Energy and force calculation (MLFF #601) +==================================================================== +Free energy per atom : -6.4743804845E+01 (Ha/atom) +Total free energy : -4.1436035101E+03 (Ha) +RMS force : 5.3086740609E+00 (Ha/Bohr) +Maximum force : 1.2454558031E+01 (Ha/Bohr) +Pressure : 2.5385747485E+04 (GPa) +Maximum stress : 2.6782210308E+04 (GPa) +Pressure : 2.5385738177E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #602) +==================================================================== +Free energy per atom : -6.4735321404E+01 (Ha/atom) +Total free energy : -4.1430605698E+03 (Ha) +RMS force : 5.3200311154E+00 (Ha/Bohr) +Maximum force : 1.2325642205E+01 (Ha/Bohr) +Pressure : 2.5356414690E+04 (GPa) +Maximum stress : 2.6821814904E+04 (GPa) +Pressure : 2.5356405393E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #603) +==================================================================== +Free energy per atom : -6.4727015729E+01 (Ha/atom) +Total free energy : -4.1425290067E+03 (Ha) +RMS force : 5.3329768057E+00 (Ha/Bohr) +Maximum force : 1.2102009912E+01 (Ha/Bohr) +Pressure : 2.5324608857E+04 (GPa) +Maximum stress : 2.6851440364E+04 (GPa) +Pressure : 2.5324599572E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #604) +==================================================================== +Free energy per atom : -6.4718847028E+01 (Ha/atom) +Total free energy : -4.1420062098E+03 (Ha) +RMS force : 5.3507725900E+00 (Ha/Bohr) +Maximum force : 1.1792195023E+01 (Ha/Bohr) +Pressure : 2.5289110049E+04 (GPa) +Maximum stress : 2.6866241274E+04 (GPa) +Pressure : 2.5289100777E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #605) +==================================================================== +Free energy per atom : -6.4710793911E+01 (Ha/atom) +Total free energy : -4.1414908103E+03 (Ha) +RMS force : 5.3751440327E+00 (Ha/Bohr) +Maximum force : 1.1403840074E+01 (Ha/Bohr) +Pressure : 2.5250531122E+04 (GPa) +Maximum stress : 2.6865681456E+04 (GPa) +Pressure : 2.5250521864E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #606) +==================================================================== +Free energy per atom : -6.4702847796E+01 (Ha/atom) +Total free energy : -4.1409822589E+03 (Ha) +RMS force : 5.4055585086E+00 (Ha/Bohr) +Maximum force : 1.0944491641E+01 (Ha/Bohr) +Pressure : 2.5208294762E+04 (GPa) +Maximum stress : 2.6848917709E+04 (GPa) +Pressure : 2.5208285519E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #607) +==================================================================== +Free energy per atom : -6.4695036083E+01 (Ha/atom) +Total free energy : -4.1404823093E+03 (Ha) +RMS force : 5.4400879810E+00 (Ha/Bohr) +Maximum force : 1.0427293137E+01 (Ha/Bohr) +Pressure : 2.5161278629E+04 (GPa) +Maximum stress : 2.6812513736E+04 (GPa) +Pressure : 2.5161269403E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #608) +==================================================================== +Free energy per atom : -6.4687412904E+01 (Ha/atom) +Total free energy : -4.1399944258E+03 (Ha) +RMS force : 5.4762663648E+00 (Ha/Bohr) +Maximum force : 1.0299373280E+01 (Ha/Bohr) +Pressure : 2.5108828322E+04 (GPa) +Maximum stress : 2.6756765944E+04 (GPa) +Pressure : 2.5108819115E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #609) +==================================================================== +Free energy per atom : -6.4680054404E+01 (Ha/atom) +Total free energy : -4.1395234819E+03 (Ha) +RMS force : 5.5121134422E+00 (Ha/Bohr) +Maximum force : 1.0300370718E+01 (Ha/Bohr) +Pressure : 2.5050915546E+04 (GPa) +Maximum stress : 2.6680418687E+04 (GPa) +Pressure : 2.5050906361E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #610) +==================================================================== +Free energy per atom : -6.4673058321E+01 (Ha/atom) +Total free energy : -4.1390757325E+03 (Ha) +RMS force : 5.5454317068E+00 (Ha/Bohr) +Maximum force : 1.0621962272E+01 (Ha/Bohr) +Pressure : 2.4992861797E+04 (GPa) +Maximum stress : 2.6587371597E+04 (GPa) +Pressure : 2.4992852633E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #611) +==================================================================== +Free energy per atom : -6.4666496014E+01 (Ha/atom) +Total free energy : -4.1386557449E+03 (Ha) +RMS force : 5.5749213760E+00 (Ha/Bohr) +Maximum force : 1.1006807563E+01 (Ha/Bohr) +Pressure : 2.4937074438E+04 (GPa) +Maximum stress : 2.6478650170E+04 (GPa) +Pressure : 2.4937065294E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #612) +==================================================================== +Free energy per atom : -6.4660428409E+01 (Ha/atom) +Total free energy : -4.1382674182E+03 (Ha) +RMS force : 5.5995040040E+00 (Ha/Bohr) +Maximum force : 1.1330534823E+01 (Ha/Bohr) +Pressure : 2.4882266416E+04 (GPa) +Maximum stress : 2.6350670510E+04 (GPa) +Pressure : 2.4882257293E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #613) +==================================================================== +Free energy per atom : -6.4654894391E+01 (Ha/atom) +Total free energy : -4.1379132410E+03 (Ha) +RMS force : 5.6186639044E+00 (Ha/Bohr) +Maximum force : 1.1586018867E+01 (Ha/Bohr) +Pressure : 2.4831175926E+04 (GPa) +Maximum stress : 2.6208925606E+04 (GPa) +Pressure : 2.4831166821E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #614) +==================================================================== +Free energy per atom : -6.4649908958E+01 (Ha/atom) +Total free energy : -4.1375941733E+03 (Ha) +RMS force : 5.6340263112E+00 (Ha/Bohr) +Maximum force : 1.1776444937E+01 (Ha/Bohr) +Pressure : 2.4792307603E+04 (GPa) +Maximum stress : 2.6064180517E+04 (GPa) +Pressure : 2.4792298512E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #615) +==================================================================== +Free energy per atom : -6.4645449380E+01 (Ha/atom) +Total free energy : -4.1373087603E+03 (Ha) +RMS force : 5.6481663280E+00 (Ha/Bohr) +Maximum force : 1.1899489464E+01 (Ha/Bohr) +Pressure : 2.4767476392E+04 (GPa) +Maximum stress : 2.5922200619E+04 (GPa) +Pressure : 2.4767467310E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #616) +==================================================================== +Free energy per atom : -6.4641436146E+01 (Ha/atom) +Total free energy : -4.1370519133E+03 (Ha) +RMS force : 5.6636881459E+00 (Ha/Bohr) +Maximum force : 1.1956795260E+01 (Ha/Bohr) +Pressure : 2.4755602183E+04 (GPa) +Maximum stress : 2.5787653747E+04 (GPa) +Pressure : 2.4755593106E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #617) +==================================================================== +Free energy per atom : -6.4637779208E+01 (Ha/atom) +Total free energy : -4.1368178693E+03 (Ha) +RMS force : 5.6831238871E+00 (Ha/Bohr) +Maximum force : 1.1954747932E+01 (Ha/Bohr) +Pressure : 2.4762592186E+04 (GPa) +Maximum stress : 2.5665853083E+04 (GPa) +Pressure : 2.4762583107E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #618) +==================================================================== +Free energy per atom : -6.4634356304E+01 (Ha/atom) +Total free energy : -4.1365988035E+03 (Ha) +RMS force : 5.7083941110E+00 (Ha/Bohr) +Maximum force : 1.1902506960E+01 (Ha/Bohr) +Pressure : 2.4787933591E+04 (GPa) +Maximum stress : 2.5561715397E+04 (GPa) +Pressure : 2.4787924502E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #619) +==================================================================== +Free energy per atom : -6.4631085938E+01 (Ha/atom) +Total free energy : -4.1363895000E+03 (Ha) +RMS force : 5.7402940348E+00 (Ha/Bohr) +Maximum force : 1.1809049844E+01 (Ha/Bohr) +Pressure : 2.4825983015E+04 (GPa) +Maximum stress : 2.5470660445E+04 (GPa) +Pressure : 2.4825973912E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #620) +==================================================================== +Free energy per atom : -6.4627939835E+01 (Ha/atom) +Total free energy : -4.1361881494E+03 (Ha) +RMS force : 5.7804077752E+00 (Ha/Bohr) +Maximum force : 1.1682858960E+01 (Ha/Bohr) +Pressure : 2.4877150145E+04 (GPa) +Maximum stress : 2.5393338507E+04 (GPa) +Pressure : 2.4877141023E+04 (GPa) +MD step time : 0.027 (sec) +=================================================================== + Self Consistent Field (SCF#621) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -6.4670934172E+01 1.350E-01 2.142 +2 -6.4633659039E+01 8.995E-02 2.095 +3 -6.4592364615E+01 1.130E-02 2.092 +4 -6.4591155641E+01 3.005E-03 2.094 +5 -6.4591071322E+01 1.382E-03 2.090 +6 -6.4591021656E+01 2.289E-04 2.087 +Total number of SCF: 6 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -6.4591021656E+01 (Ha/atom) +Total free energy : -4.1338253860E+03 (Ha) +Band structure energy : 6.5954922035E+01 (Ha) +Exchange correlation energy : -3.3479791050E+02 (Ha) +Self and correction energy : -3.0681518006E+03 (Ha) +-Entropy*kb*T : -2.9982821538E+03 (Ha) +Fermi level : -2.9326450501E+00 (Ha) +RMS force : 5.7151777489E+00 (Ha/Bohr) +Maximum force : 1.6693017067E+01 (Ha/Bohr) +Time for force calculation : 2.121 (sec) +Pressure : 2.6171601595E+04 (GPa) +Maximum stress : 2.6310262689E+04 (GPa) +Time for stress calculation : 0.164 (sec) +MD step time : 15.137 (sec) +==================================================================== + Energy and force calculation (MLFF #622) +==================================================================== +Free energy per atom : -6.4620976907E+01 (Ha/atom) +Total free energy : -4.1357425220E+03 (Ha) +RMS force : 5.8276421466E+00 (Ha/Bohr) +Maximum force : 1.1829608808E+01 (Ha/Bohr) +Pressure : 2.5700634592E+04 (GPa) +Maximum stress : 2.5891745941E+04 (GPa) +Pressure : 2.5700625168E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #623) +==================================================================== +Free energy per atom : -6.4618922258E+01 (Ha/atom) +Total free energy : -4.1356110245E+03 (Ha) +RMS force : 5.8755833807E+00 (Ha/Bohr) +Maximum force : 1.3288133182E+01 (Ha/Bohr) +Pressure : 2.5756973177E+04 (GPa) +Maximum stress : 2.5839771523E+04 (GPa) +Pressure : 2.5756963732E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #624) +==================================================================== +Free energy per atom : -6.4617576411E+01 (Ha/atom) +Total free energy : -4.1355248903E+03 (Ha) +RMS force : 5.9179871625E+00 (Ha/Bohr) +Maximum force : 1.4610173350E+01 (Ha/Bohr) +Pressure : 2.5814171788E+04 (GPa) +Maximum stress : 2.5832039701E+04 (GPa) +Pressure : 2.5814162322E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #625) +==================================================================== +Free energy per atom : -6.4617265851E+01 (Ha/atom) +Total free energy : -4.1355050145E+03 (Ha) +RMS force : 5.9521047676E+00 (Ha/Bohr) +Maximum force : 1.5721262639E+01 (Ha/Bohr) +Pressure : 2.5868720348E+04 (GPa) +Maximum stress : 2.5967644605E+04 (GPa) +Pressure : 2.5868710862E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #626) +==================================================================== +Free energy per atom : -6.4618316120E+01 (Ha/atom) +Total free energy : -4.1355722317E+03 (Ha) +RMS force : 5.9770702805E+00 (Ha/Bohr) +Maximum force : 1.6573592298E+01 (Ha/Bohr) +Pressure : 2.5919182200E+04 (GPa) +Maximum stress : 2.6085685571E+04 (GPa) +Pressure : 2.5919172696E+04 (GPa) +MD step time : 0.029 (sec) +==================================================================== + Energy and force calculation (MLFF #627) +==================================================================== +Free energy per atom : -6.4621052641E+01 (Ha/atom) +Total free energy : -4.1357473690E+03 (Ha) +RMS force : 5.9904506847E+00 (Ha/Bohr) +Maximum force : 1.7136001795E+01 (Ha/Bohr) +Pressure : 2.5967831727E+04 (GPa) +Maximum stress : 2.6187532631E+04 (GPa) +Pressure : 2.5967822206E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #628) +==================================================================== +Free energy per atom : -6.4625760863E+01 (Ha/atom) +Total free energy : -4.1360486953E+03 (Ha) +RMS force : 5.9883698304E+00 (Ha/Bohr) +Maximum force : 1.7395748779E+01 (Ha/Bohr) +Pressure : 2.6011125693E+04 (GPa) +Maximum stress : 2.6268648074E+04 (GPa) +Pressure : 2.6011116155E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #629) +==================================================================== +Free energy per atom : -6.4632653359E+01 (Ha/atom) +Total free energy : -4.1364898150E+03 (Ha) +RMS force : 5.9688875784E+00 (Ha/Bohr) +Maximum force : 1.7363496413E+01 (Ha/Bohr) +Pressure : 2.6052594412E+04 (GPa) +Maximum stress : 2.6332136880E+04 (GPa) +Pressure : 2.6052584859E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #630) +==================================================================== +Free energy per atom : -6.4641860346E+01 (Ha/atom) +Total free energy : -4.1370790621E+03 (Ha) +RMS force : 5.9320210800E+00 (Ha/Bohr) +Maximum force : 1.7064495368E+01 (Ha/Bohr) +Pressure : 2.6086212714E+04 (GPa) +Maximum stress : 2.6370246407E+04 (GPa) +Pressure : 2.6086203149E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #631) +==================================================================== +Free energy per atom : -6.4653431858E+01 (Ha/atom) +Total free energy : -4.1378196389E+03 (Ha) +RMS force : 5.8788416827E+00 (Ha/Bohr) +Maximum force : 1.6646311713E+01 (Ha/Bohr) +Pressure : 2.6110444419E+04 (GPa) +Maximum stress : 2.6378724683E+04 (GPa) +Pressure : 2.6110434845E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #632) +==================================================================== +Free energy per atom : -6.4667331471E+01 (Ha/atom) +Total free energy : -4.1387092142E+03 (Ha) +RMS force : 5.8116931127E+00 (Ha/Bohr) +Maximum force : 1.7450107862E+01 (Ha/Bohr) +Pressure : 2.6127140039E+04 (GPa) +Maximum stress : 2.6365996005E+04 (GPa) +Pressure : 2.6127130459E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #633) +==================================================================== +Free energy per atom : -6.4683462101E+01 (Ha/atom) +Total free energy : -4.1397415744E+03 (Ha) +RMS force : 5.7341112149E+00 (Ha/Bohr) +Maximum force : 1.8211240346E+01 (Ha/Bohr) +Pressure : 2.6139931784E+04 (GPa) +Maximum stress : 2.6338101093E+04 (GPa) +Pressure : 2.6139922200E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #634) +==================================================================== +Free energy per atom : -6.4701663650E+01 (Ha/atom) +Total free energy : -4.1409064736E+03 (Ha) +RMS force : 5.6507626860E+00 (Ha/Bohr) +Maximum force : 1.8911409792E+01 (Ha/Bohr) +Pressure : 2.6149450680E+04 (GPa) +Maximum stress : 2.6295134783E+04 (GPa) +Pressure : 2.6149441092E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #635) +==================================================================== +Free energy per atom : -6.4721721414E+01 (Ha/atom) +Total free energy : -4.1421901705E+03 (Ha) +RMS force : 5.5664795405E+00 (Ha/Bohr) +Maximum force : 1.9533904000E+01 (Ha/Bohr) +Pressure : 2.6154122591E+04 (GPa) +Maximum stress : 2.6239498757E+04 (GPa) +Pressure : 2.6154113001E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #636) +==================================================================== +Free energy per atom : -6.4743401135E+01 (Ha/atom) +Total free energy : -4.1435776727E+03 (Ha) +RMS force : 5.4836343751E+00 (Ha/Bohr) +Maximum force : 2.0064719631E+01 (Ha/Bohr) +Pressure : 2.6163301438E+04 (GPa) +Maximum stress : 2.6210951050E+04 (GPa) +Pressure : 2.6163291845E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #637) +==================================================================== +Free energy per atom : -6.4766464177E+01 (Ha/atom) +Total free energy : -4.1450537073E+03 (Ha) +RMS force : 5.4008779135E+00 (Ha/Bohr) +Maximum force : 2.0494673848E+01 (Ha/Bohr) +Pressure : 2.6175499724E+04 (GPa) +Maximum stress : 2.6282486007E+04 (GPa) +Pressure : 2.6175490126E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #638) +==================================================================== +Free energy per atom : -6.4790691084E+01 (Ha/atom) +Total free energy : -4.1466042294E+03 (Ha) +RMS force : 5.3177344661E+00 (Ha/Bohr) +Maximum force : 2.0816384295E+01 (Ha/Bohr) +Pressure : 2.6186167900E+04 (GPa) +Maximum stress : 2.6353098394E+04 (GPa) +Pressure : 2.6186158298E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #639) +==================================================================== +Free energy per atom : -6.4815872757E+01 (Ha/atom) +Total free energy : -4.1482158565E+03 (Ha) +RMS force : 5.2359474398E+00 (Ha/Bohr) +Maximum force : 2.1028191747E+01 (Ha/Bohr) +Pressure : 2.6202997133E+04 (GPa) +Maximum stress : 2.6428171877E+04 (GPa) +Pressure : 2.6202987525E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #640) +==================================================================== +Free energy per atom : -6.4841783362E+01 (Ha/atom) +Total free energy : -4.1498741351E+03 (Ha) +RMS force : 5.1579289441E+00 (Ha/Bohr) +Maximum force : 2.1127904846E+01 (Ha/Bohr) +Pressure : 2.6228665972E+04 (GPa) +Maximum stress : 2.6509005005E+04 (GPa) +Pressure : 2.6228656355E+04 (GPa) +MD step time : 0.028 (sec) +==================================================================== + Energy and force calculation (MLFF #641) +==================================================================== +Free energy per atom : -6.4868192339E+01 (Ha/atom) +Total free energy : -4.1515643097E+03 (Ha) +RMS force : 5.0856402601E+00 (Ha/Bohr) +Maximum force : 2.1108896679E+01 (Ha/Bohr) +Pressure : 2.6261071822E+04 (GPa) +Maximum stress : 2.6594393350E+04 (GPa) +Pressure : 2.6261062192E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #642) +==================================================================== +Free energy per atom : -6.4894860473E+01 (Ha/atom) +Total free energy : -4.1532710702E+03 (Ha) +RMS force : 5.0198827998E+00 (Ha/Bohr) +Maximum force : 2.0968770809E+01 (Ha/Bohr) +Pressure : 2.6297204561E+04 (GPa) +Maximum stress : 2.6674596903E+04 (GPa) +Pressure : 2.6297194919E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #643) +==================================================================== +Free energy per atom : -6.4921507076E+01 (Ha/atom) +Total free energy : -4.1549764529E+03 (Ha) +RMS force : 4.9611581360E+00 (Ha/Bohr) +Maximum force : 2.0704945194E+01 (Ha/Bohr) +Pressure : 2.6338434880E+04 (GPa) +Maximum stress : 2.6751934445E+04 (GPa) +Pressure : 2.6338425223E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #644) +==================================================================== +Free energy per atom : -6.4947815624E+01 (Ha/atom) +Total free energy : -4.1566601999E+03 (Ha) +RMS force : 4.9104056726E+00 (Ha/Bohr) +Maximum force : 2.0316999128E+01 (Ha/Bohr) +Pressure : 2.6381997029E+04 (GPa) +Maximum stress : 2.6822206883E+04 (GPa) +Pressure : 2.6381987355E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #645) +==================================================================== +Free energy per atom : -6.4973447953E+01 (Ha/atom) +Total free energy : -4.1583006690E+03 (Ha) +RMS force : 4.8689871302E+00 (Ha/Bohr) +Maximum force : 1.9802803676E+01 (Ha/Bohr) +Pressure : 2.6425970659E+04 (GPa) +Maximum stress : 2.6887550194E+04 (GPa) +Pressure : 2.6425960969E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #646) +==================================================================== +Free energy per atom : -6.4998031253E+01 (Ha/atom) +Total free energy : -4.1598740002E+03 (Ha) +RMS force : 4.8377831983E+00 (Ha/Bohr) +Maximum force : 1.9167985719E+01 (Ha/Bohr) +Pressure : 2.6464997901E+04 (GPa) +Maximum stress : 2.6942228058E+04 (GPa) +Pressure : 2.6464988197E+04 (GPa) +MD step time : 0.035 (sec) +==================================================================== + Energy and force calculation (MLFF #647) +==================================================================== +Free energy per atom : -6.5021194002E+01 (Ha/atom) +Total free energy : -4.1613564161E+03 (Ha) +RMS force : 4.8167033953E+00 (Ha/Bohr) +Maximum force : 1.8414050797E+01 (Ha/Bohr) +Pressure : 2.6502021258E+04 (GPa) +Maximum stress : 2.6987623332E+04 (GPa) +Pressure : 2.6502011540E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #648) +==================================================================== +Free energy per atom : -6.5042559600E+01 (Ha/atom) +Total free energy : -4.1627238144E+03 (Ha) +RMS force : 4.8039671825E+00 (Ha/Bohr) +Maximum force : 1.7548877337E+01 (Ha/Bohr) +Pressure : 2.6534425474E+04 (GPa) +Maximum stress : 2.7023545291E+04 (GPa) +Pressure : 2.6534415745E+04 (GPa) +MD step time : 0.030 (sec) +==================================================================== + Energy and force calculation (MLFF #649) +==================================================================== +Free energy per atom : -6.5061779546E+01 (Ha/atom) +Total free energy : -4.1639538909E+03 (Ha) +RMS force : 4.7983796726E+00 (Ha/Bohr) +Maximum force : 1.6586574898E+01 (Ha/Bohr) +Pressure : 2.6559724654E+04 (GPa) +Maximum stress : 2.7049979506E+04 (GPa) +Pressure : 2.6559714915E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #650) +==================================================================== +Free energy per atom : -6.5078523207E+01 (Ha/atom) +Total free energy : -4.1650254853E+03 (Ha) +RMS force : 4.7985018749E+00 (Ha/Bohr) +Maximum force : 1.5534581145E+01 (Ha/Bohr) +Pressure : 2.6572379792E+04 (GPa) +Maximum stress : 2.7061928334E+04 (GPa) +Pressure : 2.6572370048E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #651) +==================================================================== +Free energy per atom : -6.5092511450E+01 (Ha/atom) +Total free energy : -4.1659207328E+03 (Ha) +RMS force : 4.8031632436E+00 (Ha/Bohr) +Maximum force : 1.4557456726E+01 (Ha/Bohr) +Pressure : 2.6574533351E+04 (GPa) +Maximum stress : 2.7062119759E+04 (GPa) +Pressure : 2.6574523607E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #652) +==================================================================== +Free energy per atom : -6.5103527844E+01 (Ha/atom) +Total free energy : -4.1666257820E+03 (Ha) +RMS force : 4.8122564583E+00 (Ha/Bohr) +Maximum force : 1.3930725061E+01 (Ha/Bohr) +Pressure : 2.6562939918E+04 (GPa) +Maximum stress : 2.7047109764E+04 (GPa) +Pressure : 2.6562930178E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #653) +==================================================================== +Free energy per atom : -6.5111414733E+01 (Ha/atom) +Total free energy : -4.1671305429E+03 (Ha) +RMS force : 4.8263535727E+00 (Ha/Bohr) +Maximum force : 1.3231343424E+01 (Ha/Bohr) +Pressure : 2.6535656058E+04 (GPa) +Maximum stress : 2.7017422945E+04 (GPa) +Pressure : 2.6535646328E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #654) +==================================================================== +Free energy per atom : -6.5116065082E+01 (Ha/atom) +Total free energy : -4.1674281652E+03 (Ha) +RMS force : 4.8466876656E+00 (Ha/Bohr) +Maximum force : 1.2807746696E+01 (Ha/Bohr) +Pressure : 2.6490957562E+04 (GPa) +Maximum stress : 2.6969601863E+04 (GPa) +Pressure : 2.6490947849E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #655) +==================================================================== +Free energy per atom : -6.5117451002E+01 (Ha/atom) +Total free energy : -4.1675168641E+03 (Ha) +RMS force : 4.8719137166E+00 (Ha/Bohr) +Maximum force : 1.2880490671E+01 (Ha/Bohr) +Pressure : 2.6429872960E+04 (GPa) +Maximum stress : 2.6904161078E+04 (GPa) +Pressure : 2.6429863269E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #656) +==================================================================== +Free energy per atom : -6.5115585949E+01 (Ha/atom) +Total free energy : -4.1673975007E+03 (Ha) +RMS force : 4.8999583011E+00 (Ha/Bohr) +Maximum force : 1.3455353327E+01 (Ha/Bohr) +Pressure : 2.6356321585E+04 (GPa) +Maximum stress : 2.6820280449E+04 (GPa) +Pressure : 2.6356311921E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #657) +==================================================================== +Free energy per atom : -6.5110544927E+01 (Ha/atom) +Total free energy : -4.1670748753E+03 (Ha) +RMS force : 4.9282743790E+00 (Ha/Bohr) +Maximum force : 1.3854413312E+01 (Ha/Bohr) +Pressure : 2.6273852258E+04 (GPa) +Maximum stress : 2.6722414055E+04 (GPa) +Pressure : 2.6273842625E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #658) +==================================================================== +Free energy per atom : -6.5102503708E+01 (Ha/atom) +Total free energy : -4.1665602373E+03 (Ha) +RMS force : 4.9567661354E+00 (Ha/Bohr) +Maximum force : 1.4066022490E+01 (Ha/Bohr) +Pressure : 2.6182542214E+04 (GPa) +Maximum stress : 2.6607875645E+04 (GPa) +Pressure : 2.6182532614E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #659) +==================================================================== +Free energy per atom : -6.5091703538E+01 (Ha/atom) +Total free energy : -4.1658690264E+03 (Ha) +RMS force : 4.9841851528E+00 (Ha/Bohr) +Maximum force : 1.4096616331E+01 (Ha/Bohr) +Pressure : 2.6080888804E+04 (GPa) +Maximum stress : 2.6475914546E+04 (GPa) +Pressure : 2.6080879240E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #660) +==================================================================== +Free energy per atom : -6.5078434773E+01 (Ha/atom) +Total free energy : -4.1650198255E+03 (Ha) +RMS force : 5.0073068225E+00 (Ha/Bohr) +Maximum force : 1.3951325963E+01 (Ha/Bohr) +Pressure : 2.5975545947E+04 (GPa) +Maximum stress : 2.6333218772E+04 (GPa) +Pressure : 2.5975536422E+04 (GPa) +MD step time : 0.028 (sec) +==================================================================== + Energy and force calculation (MLFF #661) +==================================================================== +Free energy per atom : -6.5063065028E+01 (Ha/atom) +Total free energy : -4.1640361618E+03 (Ha) +RMS force : 5.0233541302E+00 (Ha/Bohr) +Maximum force : 1.3639489797E+01 (Ha/Bohr) +Pressure : 2.5867101808E+04 (GPa) +Maximum stress : 2.6179315898E+04 (GPa) +Pressure : 2.5867092324E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #662) +==================================================================== +Free energy per atom : -6.5045991007E+01 (Ha/atom) +Total free energy : -4.1629434245E+03 (Ha) +RMS force : 5.0300291606E+00 (Ha/Bohr) +Maximum force : 1.3173133808E+01 (Ha/Bohr) +Pressure : 2.5754793316E+04 (GPa) +Maximum stress : 2.6006749871E+04 (GPa) +Pressure : 2.5754783873E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #663) +==================================================================== +Free energy per atom : -6.5027639305E+01 (Ha/atom) +Total free energy : -4.1617689155E+03 (Ha) +RMS force : 5.0261929067E+00 (Ha/Bohr) +Maximum force : 1.2571127069E+01 (Ha/Bohr) +Pressure : 2.5642430407E+04 (GPa) +Maximum stress : 2.5823216460E+04 (GPa) +Pressure : 2.5642421005E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #664) +==================================================================== +Free energy per atom : -6.5008463932E+01 (Ha/atom) +Total free energy : -4.1605416916E+03 (Ha) +RMS force : 5.0126759752E+00 (Ha/Bohr) +Maximum force : 1.2815414023E+01 (Ha/Bohr) +Pressure : 2.5526410358E+04 (GPa) +Maximum stress : 2.5627551216E+04 (GPa) +Pressure : 2.5526400998E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #665) +==================================================================== +Free energy per atom : -6.4988989496E+01 (Ha/atom) +Total free energy : -4.1592953277E+03 (Ha) +RMS force : 4.9905674683E+00 (Ha/Bohr) +Maximum force : 1.2960965468E+01 (Ha/Bohr) +Pressure : 2.5405641315E+04 (GPa) +Maximum stress : 2.5610413515E+04 (GPa) +Pressure : 2.5405631999E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #666) +==================================================================== +Free energy per atom : -6.4969787771E+01 (Ha/atom) +Total free energy : -4.1580664173E+03 (Ha) +RMS force : 4.9633172481E+00 (Ha/Bohr) +Maximum force : 1.2943031835E+01 (Ha/Bohr) +Pressure : 2.5286754121E+04 (GPa) +Maximum stress : 2.5609094172E+04 (GPa) +Pressure : 2.5286744849E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #667) +==================================================================== +Free energy per atom : -6.4951466934E+01 (Ha/atom) +Total free energy : -4.1568938838E+03 (Ha) +RMS force : 4.9359271860E+00 (Ha/Bohr) +Maximum force : 1.2799685122E+01 (Ha/Bohr) +Pressure : 2.5170244742E+04 (GPa) +Maximum stress : 2.5607491993E+04 (GPa) +Pressure : 2.5170235513E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #668) +==================================================================== +Free energy per atom : -6.4934682127E+01 (Ha/atom) +Total free energy : -4.1558196561E+03 (Ha) +RMS force : 4.9091008895E+00 (Ha/Bohr) +Maximum force : 1.3074799747E+01 (Ha/Bohr) +Pressure : 2.5053510858E+04 (GPa) +Maximum stress : 2.5597301619E+04 (GPa) +Pressure : 2.5053501671E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #669) +==================================================================== +Free energy per atom : -6.4920134209E+01 (Ha/atom) +Total free energy : -4.1548885894E+03 (Ha) +RMS force : 4.8810685417E+00 (Ha/Bohr) +Maximum force : 1.3414672839E+01 (Ha/Bohr) +Pressure : 2.4942425402E+04 (GPa) +Maximum stress : 2.5582515919E+04 (GPa) +Pressure : 2.4942416256E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #670) +==================================================================== +Free energy per atom : -6.4908546927E+01 (Ha/atom) +Total free energy : -4.1541470033E+03 (Ha) +RMS force : 4.8524336280E+00 (Ha/Bohr) +Maximum force : 1.3759496547E+01 (Ha/Bohr) +Pressure : 2.4838931960E+04 (GPa) +Maximum stress : 2.5560764816E+04 (GPa) +Pressure : 2.4838922852E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #671) +==================================================================== +Free energy per atom : -6.4900636506E+01 (Ha/atom) +Total free energy : -4.1536407364E+03 (Ha) +RMS force : 4.8239997252E+00 (Ha/Bohr) +Maximum force : 1.4106221527E+01 (Ha/Bohr) +Pressure : 2.4748682052E+04 (GPa) +Maximum stress : 2.5533549427E+04 (GPa) +Pressure : 2.4748672978E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #672) +==================================================================== +Free energy per atom : -6.4897086074E+01 (Ha/atom) +Total free energy : -4.1534135087E+03 (Ha) +RMS force : 4.7979235683E+00 (Ha/Bohr) +Maximum force : 1.4448316236E+01 (Ha/Bohr) +Pressure : 2.4672141416E+04 (GPa) +Maximum stress : 2.5505437011E+04 (GPa) +Pressure : 2.4672132370E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #673) +==================================================================== +Free energy per atom : -6.4898452974E+01 (Ha/atom) +Total free energy : -4.1535009904E+03 (Ha) +RMS force : 4.7766464772E+00 (Ha/Bohr) +Maximum force : 1.4954786084E+01 (Ha/Bohr) +Pressure : 2.4615735246E+04 (GPa) +Maximum stress : 2.5479521898E+04 (GPa) +Pressure : 2.4615726220E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #674) +==================================================================== +Free energy per atom : -6.4905125399E+01 (Ha/atom) +Total free energy : -4.1539280256E+03 (Ha) +RMS force : 4.7576554736E+00 (Ha/Bohr) +Maximum force : 1.5416789767E+01 (Ha/Bohr) +Pressure : 2.4586198201E+04 (GPa) +Maximum stress : 2.5461443968E+04 (GPa) +Pressure : 2.4586189185E+04 (GPa) +MD step time : 0.028 (sec) +==================================================================== + Energy and force calculation (MLFF #675) +==================================================================== +Free energy per atom : -6.4917273429E+01 (Ha/atom) +Total free energy : -4.1547054995E+03 (Ha) +RMS force : 4.7366597841E+00 (Ha/Bohr) +Maximum force : 1.5618821402E+01 (Ha/Bohr) +Pressure : 2.4584357683E+04 (GPa) +Maximum stress : 2.5454196640E+04 (GPa) +Pressure : 2.4584348669E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #676) +==================================================================== +Free energy per atom : -6.4934804141E+01 (Ha/atom) +Total free energy : -4.1558274650E+03 (Ha) +RMS force : 4.7112857738E+00 (Ha/Bohr) +Maximum force : 1.5548213732E+01 (Ha/Bohr) +Pressure : 2.4613276618E+04 (GPa) +Maximum stress : 2.5460278601E+04 (GPa) +Pressure : 2.4613267593E+04 (GPa) +MD step time : 0.029 (sec) +==================================================================== + Energy and force calculation (MLFF #677) +==================================================================== +Free energy per atom : -6.4957335740E+01 (Ha/atom) +Total free energy : -4.1572694874E+03 (Ha) +RMS force : 4.6810590411E+00 (Ha/Bohr) +Maximum force : 1.5519791769E+01 (Ha/Bohr) +Pressure : 2.4666988715E+04 (GPa) +Maximum stress : 2.5471651685E+04 (GPa) +Pressure : 2.4666979670E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #678) +==================================================================== +Free energy per atom : -6.4984210267E+01 (Ha/atom) +Total free energy : -4.1589894571E+03 (Ha) +RMS force : 4.6450278585E+00 (Ha/Bohr) +Maximum force : 1.5474789200E+01 (Ha/Bohr) +Pressure : 2.4746603633E+04 (GPa) +Maximum stress : 2.5494545960E+04 (GPa) +Pressure : 2.4746594559E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #679) +==================================================================== +Free energy per atom : -6.5014510776E+01 (Ha/atom) +Total free energy : -4.1609286897E+03 (Ha) +RMS force : 4.6023007683E+00 (Ha/Bohr) +Maximum force : 1.5315484703E+01 (Ha/Bohr) +Pressure : 2.4849153919E+04 (GPa) +Maximum stress : 2.5530650123E+04 (GPa) +Pressure : 2.4849144808E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #680) +==================================================================== +Free energy per atom : -6.5047128165E+01 (Ha/atom) +Total free energy : -4.1630162026E+03 (Ha) +RMS force : 4.5538644246E+00 (Ha/Bohr) +Maximum force : 1.5041311048E+01 (Ha/Bohr) +Pressure : 2.4969421776E+04 (GPa) +Maximum stress : 2.5579289437E+04 (GPa) +Pressure : 2.4969412620E+04 (GPa) +MD step time : 0.029 (sec) +==================================================================== + Energy and force calculation (MLFF #681) +==================================================================== +Free energy per atom : -6.5080817357E+01 (Ha/atom) +Total free energy : -4.1651723108E+03 (Ha) +RMS force : 4.5001235721E+00 (Ha/Bohr) +Maximum force : 1.4664025215E+01 (Ha/Bohr) +Pressure : 2.5104464416E+04 (GPa) +Maximum stress : 2.5638832160E+04 (GPa) +Pressure : 2.5104455211E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #682) +==================================================================== +Free energy per atom : -6.5114272599E+01 (Ha/atom) +Total free energy : -4.1673134463E+03 (Ha) +RMS force : 4.4411367910E+00 (Ha/Bohr) +Maximum force : 1.4203802836E+01 (Ha/Bohr) +Pressure : 2.5245838712E+04 (GPa) +Maximum stress : 2.5701057673E+04 (GPa) +Pressure : 2.5245829455E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #683) +==================================================================== +Free energy per atom : -6.5146246327E+01 (Ha/atom) +Total free energy : -4.1693597649E+03 (Ha) +RMS force : 4.3768843230E+00 (Ha/Bohr) +Maximum force : 1.3688038696E+01 (Ha/Bohr) +Pressure : 2.5387251200E+04 (GPa) +Maximum stress : 2.5854780064E+04 (GPa) +Pressure : 2.5387241891E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #684) +==================================================================== +Free energy per atom : -6.5175596783E+01 (Ha/atom) +Total free energy : -4.1712381941E+03 (Ha) +RMS force : 4.3077463666E+00 (Ha/Bohr) +Maximum force : 1.3155686100E+01 (Ha/Bohr) +Pressure : 2.5524536265E+04 (GPa) +Maximum stress : 2.6019284397E+04 (GPa) +Pressure : 2.5524526906E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #685) +==================================================================== +Free energy per atom : -6.5201380854E+01 (Ha/atom) +Total free energy : -4.1728883747E+03 (Ha) +RMS force : 4.2350254572E+00 (Ha/Bohr) +Maximum force : 1.2647906317E+01 (Ha/Bohr) +Pressure : 2.5656847660E+04 (GPa) +Maximum stress : 2.6168408237E+04 (GPa) +Pressure : 2.5656838252E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #686) +==================================================================== +Free energy per atom : -6.5222897698E+01 (Ha/atom) +Total free energy : -4.1742654527E+03 (Ha) +RMS force : 4.1599810962E+00 (Ha/Bohr) +Maximum force : 1.2202885763E+01 (Ha/Bohr) +Pressure : 2.5783148326E+04 (GPa) +Maximum stress : 2.6302799254E+04 (GPa) +Pressure : 2.5783138872E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #687) +==================================================================== +Free energy per atom : -6.5239698063E+01 (Ha/atom) +Total free energy : -4.1753406761E+03 (Ha) +RMS force : 4.0851539747E+00 (Ha/Bohr) +Maximum force : 1.2384766920E+01 (Ha/Bohr) +Pressure : 2.5899792948E+04 (GPa) +Maximum stress : 2.6417244436E+04 (GPa) +Pressure : 2.5899783451E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #688) +==================================================================== +Free energy per atom : -6.5251594866E+01 (Ha/atom) +Total free energy : -4.1761020715E+03 (Ha) +RMS force : 4.0227179900E+00 (Ha/Bohr) +Maximum force : 1.2614877727E+01 (Ha/Bohr) +Pressure : 2.6006453986E+04 (GPa) +Maximum stress : 2.6515043378E+04 (GPa) +Pressure : 2.6006444451E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #689) +==================================================================== +Free energy per atom : -6.5258654932E+01 (Ha/atom) +Total free energy : -4.1765539156E+03 (Ha) +RMS force : 3.9665443191E+00 (Ha/Bohr) +Maximum force : 1.2758461926E+01 (Ha/Bohr) +Pressure : 2.6100318781E+04 (GPa) +Maximum stress : 2.6591484039E+04 (GPa) +Pressure : 2.6100309210E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #690) +==================================================================== +Free energy per atom : -6.5261142042E+01 (Ha/atom) +Total free energy : -4.1767130907E+03 (Ha) +RMS force : 3.9166942851E+00 (Ha/Bohr) +Maximum force : 1.2808396782E+01 (Ha/Bohr) +Pressure : 2.6184175063E+04 (GPa) +Maximum stress : 2.6651106714E+04 (GPa) +Pressure : 2.6184165462E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #691) +==================================================================== +Free energy per atom : -6.5259439516E+01 (Ha/atom) +Total free energy : -4.1766041290E+03 (Ha) +RMS force : 3.8766108182E+00 (Ha/Bohr) +Maximum force : 1.2760382365E+01 (Ha/Bohr) +Pressure : 2.6258787366E+04 (GPa) +Maximum stress : 2.6698672782E+04 (GPa) +Pressure : 2.6258777737E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #692) +==================================================================== +Free energy per atom : -6.5253973621E+01 (Ha/atom) +Total free energy : -4.1762543118E+03 (Ha) +RMS force : 3.8521681642E+00 (Ha/Bohr) +Maximum force : 1.2607173803E+01 (Ha/Bohr) +Pressure : 2.6325565260E+04 (GPa) +Maximum stress : 2.6734807085E+04 (GPa) +Pressure : 2.6325555607E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #693) +==================================================================== +Free energy per atom : -6.5245174862E+01 (Ha/atom) +Total free energy : -4.1756911912E+03 (Ha) +RMS force : 3.8496104512E+00 (Ha/Bohr) +Maximum force : 1.2350612231E+01 (Ha/Bohr) +Pressure : 2.6389477436E+04 (GPa) +Maximum stress : 2.6765620852E+04 (GPa) +Pressure : 2.6389467759E+04 (GPa) +MD step time : 0.028 (sec) +==================================================================== + Energy and force calculation (MLFF #694) +==================================================================== +Free energy per atom : -6.5233452356E+01 (Ha/atom) +Total free energy : -4.1749409508E+03 (Ha) +RMS force : 3.8636172485E+00 (Ha/Bohr) +Maximum force : 1.1993198344E+01 (Ha/Bohr) +Pressure : 2.6452530525E+04 (GPa) +Maximum stress : 2.6793321343E+04 (GPa) +Pressure : 2.6452520825E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #695) +==================================================================== +Free energy per atom : -6.5219145919E+01 (Ha/atom) +Total free energy : -4.1740253388E+03 (Ha) +RMS force : 3.8884735097E+00 (Ha/Bohr) +Maximum force : 1.1541816347E+01 (Ha/Bohr) +Pressure : 2.6513376039E+04 (GPa) +Maximum stress : 2.6817233546E+04 (GPa) +Pressure : 2.6513366317E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #696) +==================================================================== +Free energy per atom : -6.5202522147E+01 (Ha/atom) +Total free energy : -4.1729614174E+03 (Ha) +RMS force : 3.9235698464E+00 (Ha/Bohr) +Maximum force : 1.1322282842E+01 (Ha/Bohr) +Pressure : 2.6573515337E+04 (GPa) +Maximum stress : 2.6838677773E+04 (GPa) +Pressure : 2.6573505594E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #697) +==================================================================== +Free energy per atom : -6.5183780961E+01 (Ha/atom) +Total free energy : -4.1717619815E+03 (Ha) +RMS force : 3.9691590279E+00 (Ha/Bohr) +Maximum force : 1.1966160616E+01 (Ha/Bohr) +Pressure : 2.6630451197E+04 (GPa) +Maximum stress : 2.6856024396E+04 (GPa) +Pressure : 2.6630441433E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #698) +==================================================================== +Free energy per atom : -6.5163078863E+01 (Ha/atom) +Total free energy : -4.1704370472E+03 (Ha) +RMS force : 4.0239317383E+00 (Ha/Bohr) +Maximum force : 1.2594552829E+01 (Ha/Bohr) +Pressure : 2.6678890593E+04 (GPa) +Maximum stress : 2.6860258751E+04 (GPa) +Pressure : 2.6678880811E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #699) +==================================================================== +Free energy per atom : -6.5140579387E+01 (Ha/atom) +Total free energy : -4.1689970808E+03 (Ha) +RMS force : 4.0873974010E+00 (Ha/Bohr) +Maximum force : 1.3191916059E+01 (Ha/Bohr) +Pressure : 2.6718288931E+04 (GPa) +Maximum stress : 2.6854003574E+04 (GPa) +Pressure : 2.6718279134E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #700) +==================================================================== +Free energy per atom : -6.5116435424E+01 (Ha/atom) +Total free energy : -4.1674518671E+03 (Ha) +RMS force : 4.1591206804E+00 (Ha/Bohr) +Maximum force : 1.3734277848E+01 (Ha/Bohr) +Pressure : 2.6746231401E+04 (GPa) +Maximum stress : 2.6835969930E+04 (GPa) +Pressure : 2.6746221594E+04 (GPa) +MD step time : 0.028 (sec) +==================================================================== + Energy and force calculation (MLFF #701) +==================================================================== +Free energy per atom : -6.5090847402E+01 (Ha/atom) +Total free energy : -4.1658142337E+03 (Ha) +RMS force : 4.2390857310E+00 (Ha/Bohr) +Maximum force : 1.4194699752E+01 (Ha/Bohr) +Pressure : 2.6764721698E+04 (GPa) +Maximum stress : 2.6856677865E+04 (GPa) +Pressure : 2.6764711884E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #702) +==================================================================== +Free energy per atom : -6.5064081942E+01 (Ha/atom) +Total free energy : -4.1641012443E+03 (Ha) +RMS force : 4.3264660177E+00 (Ha/Bohr) +Maximum force : 1.4549500419E+01 (Ha/Bohr) +Pressure : 2.6775139572E+04 (GPa) +Maximum stress : 2.6926563987E+04 (GPa) +Pressure : 2.6775129754E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #703) +==================================================================== +Free energy per atom : -6.5036486541E+01 (Ha/atom) +Total free energy : -4.1623351386E+03 (Ha) +RMS force : 4.4198266687E+00 (Ha/Bohr) +Maximum force : 1.4778397059E+01 (Ha/Bohr) +Pressure : 2.6777704212E+04 (GPa) +Maximum stress : 2.6990376994E+04 (GPa) +Pressure : 2.6777694393E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #704) +==================================================================== +Free energy per atom : -6.5008452402E+01 (Ha/atom) +Total free energy : -4.1605409538E+03 (Ha) +RMS force : 4.5168917855E+00 (Ha/Bohr) +Maximum force : 1.4865465344E+01 (Ha/Bohr) +Pressure : 2.6774295097E+04 (GPa) +Maximum stress : 2.7047821288E+04 (GPa) +Pressure : 2.6774285280E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #705) +==================================================================== +Free energy per atom : -6.4980386203E+01 (Ha/atom) +Total free energy : -4.1587447170E+03 (Ha) +RMS force : 4.6139691840E+00 (Ha/Bohr) +Maximum force : 1.4789216994E+01 (Ha/Bohr) +Pressure : 2.6765134288E+04 (GPa) +Maximum stress : 2.7095932581E+04 (GPa) +Pressure : 2.6765124474E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #706) +==================================================================== +Free energy per atom : -6.4952731667E+01 (Ha/atom) +Total free energy : -4.1569748267E+03 (Ha) +RMS force : 4.7065835029E+00 (Ha/Bohr) +Maximum force : 1.5509026087E+01 (Ha/Bohr) +Pressure : 2.6750522246E+04 (GPa) +Maximum stress : 2.7135532918E+04 (GPa) +Pressure : 2.6750512437E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #707) +==================================================================== +Free energy per atom : -6.4925929594E+01 (Ha/atom) +Total free energy : -4.1552594940E+03 (Ha) +RMS force : 4.7915813555E+00 (Ha/Bohr) +Maximum force : 1.6323053593E+01 (Ha/Bohr) +Pressure : 2.6734082667E+04 (GPa) +Maximum stress : 2.7170110961E+04 (GPa) +Pressure : 2.6734072864E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #708) +==================================================================== +Free energy per atom : -6.4900372336E+01 (Ha/atom) +Total free energy : -4.1536238295E+03 (Ha) +RMS force : 4.8659067311E+00 (Ha/Bohr) +Maximum force : 1.7044753505E+01 (Ha/Bohr) +Pressure : 2.6711945427E+04 (GPa) +Maximum stress : 2.7191691807E+04 (GPa) +Pressure : 2.6711935632E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #709) +==================================================================== +Free energy per atom : -6.4876415837E+01 (Ha/atom) +Total free energy : -4.1520906136E+03 (Ha) +RMS force : 4.9266021895E+00 (Ha/Bohr) +Maximum force : 1.7645638994E+01 (Ha/Bohr) +Pressure : 2.6682340127E+04 (GPa) +Maximum stress : 2.7203374678E+04 (GPa) +Pressure : 2.6682330343E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #710) +==================================================================== +Free energy per atom : -6.4854300449E+01 (Ha/atom) +Total free energy : -4.1506752288E+03 (Ha) +RMS force : 4.9719387132E+00 (Ha/Bohr) +Maximum force : 1.8106317138E+01 (Ha/Bohr) +Pressure : 2.6649570072E+04 (GPa) +Maximum stress : 2.7205199143E+04 (GPa) +Pressure : 2.6649560300E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #711) +==================================================================== +Free energy per atom : -6.4834149504E+01 (Ha/atom) +Total free energy : -4.1493855683E+03 (Ha) +RMS force : 5.0010486227E+00 (Ha/Bohr) +Maximum force : 1.8408469350E+01 (Ha/Bohr) +Pressure : 2.6616955474E+04 (GPa) +Maximum stress : 2.7199144380E+04 (GPa) +Pressure : 2.6616945714E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #712) +==================================================================== +Free energy per atom : -6.4815978511E+01 (Ha/atom) +Total free energy : -4.1482226247E+03 (Ha) +RMS force : 5.0146231710E+00 (Ha/Bohr) +Maximum force : 1.8537597709E+01 (Ha/Bohr) +Pressure : 2.6586830979E+04 (GPa) +Maximum stress : 2.7187332682E+04 (GPa) +Pressure : 2.6586821230E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #713) +==================================================================== +Free energy per atom : -6.4799717104E+01 (Ha/atom) +Total free energy : -4.1471818947E+03 (Ha) +RMS force : 5.0164859315E+00 (Ha/Bohr) +Maximum force : 1.8489662990E+01 (Ha/Bohr) +Pressure : 2.6559162337E+04 (GPa) +Maximum stress : 2.7173176112E+04 (GPa) +Pressure : 2.6559152599E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #714) +==================================================================== +Free energy per atom : -6.4785237514E+01 (Ha/atom) +Total free energy : -4.1462552009E+03 (Ha) +RMS force : 5.0050652837E+00 (Ha/Bohr) +Maximum force : 1.8269854075E+01 (Ha/Bohr) +Pressure : 2.6534425639E+04 (GPa) +Maximum stress : 2.7156980501E+04 (GPa) +Pressure : 2.6534415910E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #715) +==================================================================== +Free energy per atom : -6.4772367835E+01 (Ha/atom) +Total free energy : -4.1454315414E+03 (Ha) +RMS force : 4.9801283347E+00 (Ha/Bohr) +Maximum force : 1.7891830128E+01 (Ha/Bohr) +Pressure : 2.6511662328E+04 (GPa) +Maximum stress : 2.7137932689E+04 (GPa) +Pressure : 2.6511652607E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #716) +==================================================================== +Free energy per atom : -6.4760925399E+01 (Ha/atom) +Total free energy : -4.1446992255E+03 (Ha) +RMS force : 4.9442463265E+00 (Ha/Bohr) +Maximum force : 1.7373673315E+01 (Ha/Bohr) +Pressure : 2.6490483401E+04 (GPa) +Maximum stress : 2.7114346131E+04 (GPa) +Pressure : 2.6490473688E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #717) +==================================================================== +Free energy per atom : -6.4750729900E+01 (Ha/atom) +Total free energy : -4.1440467136E+03 (Ha) +RMS force : 4.9067669826E+00 (Ha/Bohr) +Maximum force : 1.6738661139E+01 (Ha/Bohr) +Pressure : 2.6471867676E+04 (GPa) +Maximum stress : 2.7088071275E+04 (GPa) +Pressure : 2.6471857969E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #718) +==================================================================== +Free energy per atom : -6.4741618223E+01 (Ha/atom) +Total free energy : -4.1434635663E+03 (Ha) +RMS force : 4.8962084271E+00 (Ha/Bohr) +Maximum force : 1.6009071485E+01 (Ha/Bohr) +Pressure : 2.6455003904E+04 (GPa) +Maximum stress : 2.7054195757E+04 (GPa) +Pressure : 2.6454994204E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #719) +==================================================================== +Free energy per atom : -6.4733463721E+01 (Ha/atom) +Total free energy : -4.1429416782E+03 (Ha) +RMS force : 4.8965341471E+00 (Ha/Bohr) +Maximum force : 1.5204586347E+01 (Ha/Bohr) +Pressure : 2.6437805564E+04 (GPa) +Maximum stress : 2.7017012021E+04 (GPa) +Pressure : 2.6437795870E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #720) +==================================================================== +Free energy per atom : -6.4726165027E+01 (Ha/atom) +Total free energy : -4.1424745617E+03 (Ha) +RMS force : 4.8970437189E+00 (Ha/Bohr) +Maximum force : 1.4759199614E+01 (Ha/Bohr) +Pressure : 2.6423812725E+04 (GPa) +Maximum stress : 2.6978983715E+04 (GPa) +Pressure : 2.6423803036E+04 (GPa) +MD step time : 0.028 (sec) +==================================================================== + Energy and force calculation (MLFF #721) +==================================================================== +Free energy per atom : -6.4719660435E+01 (Ha/atom) +Total free energy : -4.1420582678E+03 (Ha) +RMS force : 4.8966430439E+00 (Ha/Bohr) +Maximum force : 1.4661647356E+01 (Ha/Bohr) +Pressure : 2.6412850164E+04 (GPa) +Maximum stress : 2.6943092161E+04 (GPa) +Pressure : 2.6412840479E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #722) +==================================================================== +Free energy per atom : -6.4713960721E+01 (Ha/atom) +Total free energy : -4.1416934862E+03 (Ha) +RMS force : 4.8960097942E+00 (Ha/Bohr) +Maximum force : 1.4543367761E+01 (Ha/Bohr) +Pressure : 2.6406730056E+04 (GPa) +Maximum stress : 2.6911368840E+04 (GPa) +Pressure : 2.6406720374E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #723) +==================================================================== +Free energy per atom : -6.4709129691E+01 (Ha/atom) +Total free energy : -4.1413843002E+03 (Ha) +RMS force : 4.8965368939E+00 (Ha/Bohr) +Maximum force : 1.4403149186E+01 (Ha/Bohr) +Pressure : 2.6408301431E+04 (GPa) +Maximum stress : 2.6890194931E+04 (GPa) +Pressure : 2.6408291748E+04 (GPa) +MD step time : 0.031 (sec) +==================================================================== + Energy and force calculation (MLFF #724) +==================================================================== +Free energy per atom : -6.4705229420E+01 (Ha/atom) +Total free energy : -4.1411346829E+03 (Ha) +RMS force : 4.8998776286E+00 (Ha/Bohr) +Maximum force : 1.4244486126E+01 (Ha/Bohr) +Pressure : 2.6415752670E+04 (GPa) +Maximum stress : 2.6876611981E+04 (GPa) +Pressure : 2.6415742984E+04 (GPa) +MD step time : 0.031 (sec) +==================================================================== + Energy and force calculation (MLFF #725) +==================================================================== +Free energy per atom : -6.4702331735E+01 (Ha/atom) +Total free energy : -4.1409492310E+03 (Ha) +RMS force : 4.9074498088E+00 (Ha/Bohr) +Maximum force : 1.4070684608E+01 (Ha/Bohr) +Pressure : 2.6425884632E+04 (GPa) +Maximum stress : 2.6870078783E+04 (GPa) +Pressure : 2.6425874942E+04 (GPa) +MD step time : 0.028 (sec) +==================================================================== + Energy and force calculation (MLFF #726) +==================================================================== +Free energy per atom : -6.4700510205E+01 (Ha/atom) +Total free energy : -4.1408326531E+03 (Ha) +RMS force : 4.9199617409E+00 (Ha/Bohr) +Maximum force : 1.3880152448E+01 (Ha/Bohr) +Pressure : 2.6437656763E+04 (GPa) +Maximum stress : 2.6867753339E+04 (GPa) +Pressure : 2.6437647069E+04 (GPa) +MD step time : 0.033 (sec) +==================================================================== + Energy and force calculation (MLFF #727) +==================================================================== +Free energy per atom : -6.4699801583E+01 (Ha/atom) +Total free energy : -4.1407873013E+03 (Ha) +RMS force : 4.9366756308E+00 (Ha/Bohr) +Maximum force : 1.3673471636E+01 (Ha/Bohr) +Pressure : 2.6454580418E+04 (GPa) +Maximum stress : 2.6875451808E+04 (GPa) +Pressure : 2.6454570718E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #728) +==================================================================== +Free energy per atom : -6.4700229556E+01 (Ha/atom) +Total free energy : -4.1408146916E+03 (Ha) +RMS force : 4.9568402000E+00 (Ha/Bohr) +Maximum force : 1.4347144660E+01 (Ha/Bohr) +Pressure : 2.6474742617E+04 (GPa) +Maximum stress : 2.6892289088E+04 (GPa) +Pressure : 2.6474732909E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #729) +==================================================================== +Free energy per atom : -6.4701784026E+01 (Ha/atom) +Total free energy : -4.1409141777E+03 (Ha) +RMS force : 4.9796973527E+00 (Ha/Bohr) +Maximum force : 1.4904134534E+01 (Ha/Bohr) +Pressure : 2.6497070639E+04 (GPa) +Maximum stress : 2.6911185377E+04 (GPa) +Pressure : 2.6497060924E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #730) +==================================================================== +Free energy per atom : -6.4704392692E+01 (Ha/atom) +Total free energy : -4.1410811323E+03 (Ha) +RMS force : 5.0053813777E+00 (Ha/Bohr) +Maximum force : 1.5327706943E+01 (Ha/Bohr) +Pressure : 2.6518025897E+04 (GPa) +Maximum stress : 2.6930603535E+04 (GPa) +Pressure : 2.6518016174E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #731) +==================================================================== +Free energy per atom : -6.4707979710E+01 (Ha/atom) +Total free energy : -4.1413107014E+03 (Ha) +RMS force : 5.0333776898E+00 (Ha/Bohr) +Maximum force : 1.5607620209E+01 (Ha/Bohr) +Pressure : 2.6534689133E+04 (GPa) +Maximum stress : 2.6948302948E+04 (GPa) +Pressure : 2.6534679404E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #732) +==================================================================== +Free energy per atom : -6.4712424419E+01 (Ha/atom) +Total free energy : -4.1415951628E+03 (Ha) +RMS force : 5.0622217471E+00 (Ha/Bohr) +Maximum force : 1.5733994593E+01 (Ha/Bohr) +Pressure : 2.6544245240E+04 (GPa) +Maximum stress : 2.6961589812E+04 (GPa) +Pressure : 2.6544235507E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #733) +==================================================================== +Free energy per atom : -6.4717571947E+01 (Ha/atom) +Total free energy : -4.1419246046E+03 (Ha) +RMS force : 5.0896926021E+00 (Ha/Bohr) +Maximum force : 1.5700706240E+01 (Ha/Bohr) +Pressure : 2.6544713087E+04 (GPa) +Maximum stress : 2.6968941085E+04 (GPa) +Pressure : 2.6544703354E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #734) +==================================================================== +Free energy per atom : -6.4723244564E+01 (Ha/atom) +Total free energy : -4.1422876521E+03 (Ha) +RMS force : 5.1132508029E+00 (Ha/Bohr) +Maximum force : 1.5501348920E+01 (Ha/Bohr) +Pressure : 2.6536318696E+04 (GPa) +Maximum stress : 2.6968106112E+04 (GPa) +Pressure : 2.6536308966E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #735) +==================================================================== +Free energy per atom : -6.4729229763E+01 (Ha/atom) +Total free energy : -4.1426707048E+03 (Ha) +RMS force : 5.1312905712E+00 (Ha/Bohr) +Maximum force : 1.5134446432E+01 (Ha/Bohr) +Pressure : 2.6517976833E+04 (GPa) +Maximum stress : 2.6957842152E+04 (GPa) +Pressure : 2.6517967110E+04 (GPa) +MD step time : 0.029 (sec) +==================================================================== + Energy and force calculation (MLFF #736) +==================================================================== +Free energy per atom : -6.4735289645E+01 (Ha/atom) +Total free energy : -4.1430585373E+03 (Ha) +RMS force : 5.1421036808E+00 (Ha/Bohr) +Maximum force : 1.4610352454E+01 (Ha/Bohr) +Pressure : 2.6491316833E+04 (GPa) +Maximum stress : 2.6938505324E+04 (GPa) +Pressure : 2.6491307119E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #737) +==================================================================== +Free energy per atom : -6.4741177546E+01 (Ha/atom) +Total free energy : -4.1434353629E+03 (Ha) +RMS force : 5.1446155110E+00 (Ha/Bohr) +Maximum force : 1.3945530360E+01 (Ha/Bohr) +Pressure : 2.6453518074E+04 (GPa) +Maximum stress : 2.6907011356E+04 (GPa) +Pressure : 2.6453508374E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #738) +==================================================================== +Free energy per atom : -6.4746682393E+01 (Ha/atom) +Total free energy : -4.1437876731E+03 (Ha) +RMS force : 5.1384145939E+00 (Ha/Bohr) +Maximum force : 1.3163660351E+01 (Ha/Bohr) +Pressure : 2.6405403243E+04 (GPa) +Maximum stress : 2.6862088415E+04 (GPa) +Pressure : 2.6405393560E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #739) +==================================================================== +Free energy per atom : -6.4751617981E+01 (Ha/atom) +Total free energy : -4.1441035508E+03 (Ha) +RMS force : 5.1241227603E+00 (Ha/Bohr) +Maximum force : 1.2532845808E+01 (Ha/Bohr) +Pressure : 2.6348970105E+04 (GPa) +Maximum stress : 2.6803174552E+04 (GPa) +Pressure : 2.6348960444E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #740) +==================================================================== +Free energy per atom : -6.4755875204E+01 (Ha/atom) +Total free energy : -4.1443760131E+03 (Ha) +RMS force : 5.1035366751E+00 (Ha/Bohr) +Maximum force : 1.2485166370E+01 (Ha/Bohr) +Pressure : 2.6285934515E+04 (GPa) +Maximum stress : 2.6732937436E+04 (GPa) +Pressure : 2.6285924877E+04 (GPa) +MD step time : 0.028 (sec) +==================================================================== + Energy and force calculation (MLFF #741) +==================================================================== +Free energy per atom : -6.4759422418E+01 (Ha/atom) +Total free energy : -4.1446030347E+03 (Ha) +RMS force : 5.0800742984E+00 (Ha/Bohr) +Maximum force : 1.2522717364E+01 (Ha/Bohr) +Pressure : 2.6217517042E+04 (GPa) +Maximum stress : 2.6652989896E+04 (GPa) +Pressure : 2.6217507429E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #742) +==================================================================== +Free energy per atom : -6.4762273340E+01 (Ha/atom) +Total free energy : -4.1447854937E+03 (Ha) +RMS force : 5.0595470156E+00 (Ha/Bohr) +Maximum force : 1.2853980476E+01 (Ha/Bohr) +Pressure : 2.6142478210E+04 (GPa) +Maximum stress : 2.6565855887E+04 (GPa) +Pressure : 2.6142468624E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #743) +==================================================================== +Free energy per atom : -6.4764522225E+01 (Ha/atom) +Total free energy : -4.1449294224E+03 (Ha) +RMS force : 5.0496471911E+00 (Ha/Bohr) +Maximum force : 1.3153144171E+01 (Ha/Bohr) +Pressure : 2.6068761027E+04 (GPa) +Maximum stress : 2.6479458916E+04 (GPa) +Pressure : 2.6068751468E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #744) +==================================================================== +Free energy per atom : -6.4766321375E+01 (Ha/atom) +Total free energy : -4.1450445680E+03 (Ha) +RMS force : 5.0521687196E+00 (Ha/Bohr) +Maximum force : 1.3407765161E+01 (Ha/Bohr) +Pressure : 2.5998388335E+04 (GPa) +Maximum stress : 2.6394491431E+04 (GPa) +Pressure : 2.5998378802E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #745) +==================================================================== +Free energy per atom : -6.4767886668E+01 (Ha/atom) +Total free energy : -4.1451447467E+03 (Ha) +RMS force : 5.0584282807E+00 (Ha/Bohr) +Maximum force : 1.3609986855E+01 (Ha/Bohr) +Pressure : 2.5932452621E+04 (GPa) +Maximum stress : 2.6314774458E+04 (GPa) +Pressure : 2.5932443112E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #746) +==================================================================== +Free energy per atom : -6.4769466069E+01 (Ha/atom) +Total free energy : -4.1452458284E+03 (Ha) +RMS force : 5.0621277960E+00 (Ha/Bohr) +Maximum force : 1.3747878105E+01 (Ha/Bohr) +Pressure : 2.5871131972E+04 (GPa) +Maximum stress : 2.6239346331E+04 (GPa) +Pressure : 2.5871122486E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #747) +==================================================================== +Free energy per atom : -6.4771249539E+01 (Ha/atom) +Total free energy : -4.1453599705E+03 (Ha) +RMS force : 5.0616330103E+00 (Ha/Bohr) +Maximum force : 1.3814842063E+01 (Ha/Bohr) +Pressure : 2.5815788939E+04 (GPa) +Maximum stress : 2.6171500624E+04 (GPa) +Pressure : 2.5815779473E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #748) +==================================================================== +Free energy per atom : -6.4773398628E+01 (Ha/atom) +Total free energy : -4.1454975122E+03 (Ha) +RMS force : 5.0584412824E+00 (Ha/Bohr) +Maximum force : 1.3802690024E+01 (Ha/Bohr) +Pressure : 2.5769494380E+04 (GPa) +Maximum stress : 2.6114786625E+04 (GPa) +Pressure : 2.5769484931E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #749) +==================================================================== +Free energy per atom : -6.4775979781E+01 (Ha/atom) +Total free energy : -4.1456627060E+03 (Ha) +RMS force : 5.0567133229E+00 (Ha/Bohr) +Maximum force : 1.3709534526E+01 (Ha/Bohr) +Pressure : 2.5734983274E+04 (GPa) +Maximum stress : 2.6074792889E+04 (GPa) +Pressure : 2.5734973838E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #750) +==================================================================== +Free energy per atom : -6.4778981800E+01 (Ha/atom) +Total free energy : -4.1458548352E+03 (Ha) +RMS force : 5.0546403280E+00 (Ha/Bohr) +Maximum force : 1.3781836239E+01 (Ha/Bohr) +Pressure : 2.5710265794E+04 (GPa) +Maximum stress : 2.6048318663E+04 (GPa) +Pressure : 2.5710256367E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #751) +==================================================================== +Free energy per atom : -6.4782359712E+01 (Ha/atom) +Total free energy : -4.1460710216E+03 (Ha) +RMS force : 5.0499740269E+00 (Ha/Bohr) +Maximum force : 1.4789022107E+01 (Ha/Bohr) +Pressure : 2.5694559636E+04 (GPa) +Maximum stress : 2.6035958120E+04 (GPa) +Pressure : 2.5694550214E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #752) +==================================================================== +Free energy per atom : -6.4786010871E+01 (Ha/atom) +Total free energy : -4.1463046957E+03 (Ha) +RMS force : 5.0439726820E+00 (Ha/Bohr) +Maximum force : 1.5664104013E+01 (Ha/Bohr) +Pressure : 2.5686417054E+04 (GPa) +Maximum stress : 2.6035616132E+04 (GPa) +Pressure : 2.5686407635E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #753) +==================================================================== +Free energy per atom : -6.4789790077E+01 (Ha/atom) +Total free energy : -4.1465465649E+03 (Ha) +RMS force : 5.0375423653E+00 (Ha/Bohr) +Maximum force : 1.6402207228E+01 (Ha/Bohr) +Pressure : 2.5685586219E+04 (GPa) +Maximum stress : 2.6047189379E+04 (GPa) +Pressure : 2.5685576801E+04 (GPa) +MD step time : 0.027 (sec) +=================================================================== + Self Consistent Field (SCF#754) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -6.4761921598E+01 1.382E-01 2.100 +2 -6.4733679614E+01 9.143E-02 2.104 +3 -6.4703414712E+01 1.158E-02 2.099 +4 -6.4702608127E+01 2.866E-03 2.094 +5 -6.4702584115E+01 1.236E-03 2.093 +6 -6.4702565781E+01 2.189E-04 2.094 +Total number of SCF: 6 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -6.4702565781E+01 (Ha/atom) +Total free energy : -4.1409642100E+03 (Ha) +Band structure energy : 9.3792859117E+01 (Ha) +Exchange correlation energy : -3.3394460381E+02 (Ha) +Self and correction energy : -3.0676435831E+03 (Ha) +-Entropy*kb*T : -3.0081174837E+03 (Ha) +Fermi level : -2.8940330386E+00 (Ha) +RMS force : 5.9883837696E+00 (Ha/Bohr) +Maximum force : 3.2372108447E+01 (Ha/Bohr) +Time for force calculation : 2.142 (sec) +Pressure : 2.6171885488E+04 (GPa) +Maximum stress : 2.6883916507E+04 (GPa) +Time for stress calculation : 0.156 (sec) +MD step time : 15.145 (sec) +==================================================================== + Energy and force calculation (MLFF #755) +==================================================================== +Free energy per atom : -6.4804752006E+01 (Ha/atom) +Total free energy : -4.1475041284E+03 (Ha) +RMS force : 5.0215603430E+00 (Ha/Bohr) +Maximum force : 1.7485296704E+01 (Ha/Bohr) +Pressure : 2.5831447655E+04 (GPa) +Maximum stress : 2.6146712123E+04 (GPa) +Pressure : 2.5831438183E+04 (GPa) +MD step time : 0.027 (sec) +=================================================================== + Self Consistent Field (SCF#756) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -6.4743544524E+01 8.837E-02 2.075 +2 -6.4739196801E+01 5.897E-02 2.073 +3 -6.4729474453E+01 7.156E-03 2.071 +4 -6.4729193092E+01 1.934E-03 2.068 +5 -6.4729198360E+01 7.813E-04 2.068 +Total number of SCF: 5 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -6.4729198360E+01 (Ha/atom) +Total free energy : -4.1426686950E+03 (Ha) +Band structure energy : 9.5943887055E+01 (Ha) +Exchange correlation energy : -3.3379715459E+02 (Ha) +Self and correction energy : -3.0675933792E+03 (Ha) +-Entropy*kb*T : -3.0087931435E+03 (Ha) +Fermi level : -2.8922268948E+00 (Ha) +RMS force : 5.8482883214E+00 (Ha/Bohr) +Maximum force : 3.4124792954E+01 (Ha/Bohr) +Time for force calculation : 2.136 (sec) +Pressure : 2.6151766693E+04 (GPa) +Maximum stress : 2.6832398147E+04 (GPa) +Time for stress calculation : 0.157 (sec) +MD step time : 12.888 (sec) +==================================================================== + Energy and force calculation (MLFF #757) +==================================================================== +Free energy per atom : -6.4808427818E+01 (Ha/atom) +Total free energy : -4.1477393803E+03 (Ha) +RMS force : 5.0311574468E+00 (Ha/Bohr) +Maximum force : 1.8124913326E+01 (Ha/Bohr) +Pressure : 2.5935862727E+04 (GPa) +Maximum stress : 2.6243181901E+04 (GPa) +Pressure : 2.5935853217E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #758) +==================================================================== +Free energy per atom : -6.4813176662E+01 (Ha/atom) +Total free energy : -4.1480433064E+03 (Ha) +RMS force : 5.0198317984E+00 (Ha/Bohr) +Maximum force : 1.8196332127E+01 (Ha/Bohr) +Pressure : 2.5968907075E+04 (GPa) +Maximum stress : 2.6294774951E+04 (GPa) +Pressure : 2.5968897553E+04 (GPa) +MD step time : 0.027 (sec) +=================================================================== + Self Consistent Field (SCF#759) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -6.4794575820E+01 6.166E-02 2.094 +2 -6.4793225480E+01 4.259E-02 2.083 +3 -6.4791949118E+01 1.383E-03 2.079 +4 -6.4791964775E+01 2.478E-04 2.076 +Total number of SCF: 4 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -6.4791964775E+01 (Ha/atom) +Total free energy : -4.1466857456E+03 (Ha) +Band structure energy : 1.0077712240E+02 (Ha) +Exchange correlation energy : -3.3361802100E+02 (Ha) +Self and correction energy : -3.0678188453E+03 (Ha) +-Entropy*kb*T : -3.0102507957E+03 (Ha) +Fermi level : -2.8889247858E+00 (Ha) +RMS force : 5.4447832580E+00 (Ha/Bohr) +Maximum force : 3.0007664816E+01 (Ha/Bohr) +Time for force calculation : 2.145 (sec) +Pressure : 2.6089977565E+04 (GPa) +Maximum stress : 2.6579295102E+04 (GPa) +Time for stress calculation : 0.156 (sec) +MD step time : 10.875 (sec) +==================================================================== + Energy and force calculation (MLFF #760) +==================================================================== +Free energy per atom : -6.4820310955E+01 (Ha/atom) +Total free energy : -4.1484999011E+03 (Ha) +RMS force : 4.9881200200E+00 (Ha/Bohr) +Maximum force : 1.7925856605E+01 (Ha/Bohr) +Pressure : 2.6064343348E+04 (GPa) +Maximum stress : 2.6390528261E+04 (GPa) +Pressure : 2.6064333791E+04 (GPa) +MD step time : 0.028 (sec) +==================================================================== + Energy and force calculation (MLFF #761) +==================================================================== +Free energy per atom : -6.4826106351E+01 (Ha/atom) +Total free energy : -4.1488708064E+03 (Ha) +RMS force : 4.9595165220E+00 (Ha/Bohr) +Maximum force : 1.7698887370E+01 (Ha/Bohr) +Pressure : 2.6122664293E+04 (GPa) +Maximum stress : 2.6467618919E+04 (GPa) +Pressure : 2.6122654714E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #762) +==================================================================== +Free energy per atom : -6.4832341381E+01 (Ha/atom) +Total free energy : -4.1492698484E+03 (Ha) +RMS force : 4.9255746149E+00 (Ha/Bohr) +Maximum force : 1.7381780452E+01 (Ha/Bohr) +Pressure : 2.6187255808E+04 (GPa) +Maximum stress : 2.6553906301E+04 (GPa) +Pressure : 2.6187246206E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #763) +==================================================================== +Free energy per atom : -6.4839102531E+01 (Ha/atom) +Total free energy : -4.1497025620E+03 (Ha) +RMS force : 4.8924841206E+00 (Ha/Bohr) +Maximum force : 1.6980950963E+01 (Ha/Bohr) +Pressure : 2.6257357319E+04 (GPa) +Maximum stress : 2.6648019791E+04 (GPa) +Pressure : 2.6257347691E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #764) +==================================================================== +Free energy per atom : -6.4846399949E+01 (Ha/atom) +Total free energy : -4.1501695967E+03 (Ha) +RMS force : 4.8575671272E+00 (Ha/Bohr) +Maximum force : 1.6503086115E+01 (Ha/Bohr) +Pressure : 2.6340329107E+04 (GPa) +Maximum stress : 2.6756926166E+04 (GPa) +Pressure : 2.6340319449E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #765) +==================================================================== +Free energy per atom : -6.4854178494E+01 (Ha/atom) +Total free energy : -4.1506674236E+03 (Ha) +RMS force : 4.8179613438E+00 (Ha/Bohr) +Maximum force : 1.6261609941E+01 (Ha/Bohr) +Pressure : 2.6433028051E+04 (GPa) +Maximum stress : 2.6876470031E+04 (GPa) +Pressure : 2.6433018359E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #766) +==================================================================== +Free energy per atom : -6.4862327017E+01 (Ha/atom) +Total free energy : -4.1511889291E+03 (Ha) +RMS force : 4.7749309328E+00 (Ha/Bohr) +Maximum force : 1.6425329083E+01 (Ha/Bohr) +Pressure : 2.6529023577E+04 (GPa) +Maximum stress : 2.7000222119E+04 (GPa) +Pressure : 2.6529013850E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #767) +==================================================================== +Free energy per atom : -6.4870699845E+01 (Ha/atom) +Total free energy : -4.1517247901E+03 (Ha) +RMS force : 4.7305910205E+00 (Ha/Bohr) +Maximum force : 1.6378594076E+01 (Ha/Bohr) +Pressure : 2.6623616127E+04 (GPa) +Maximum stress : 2.7123953099E+04 (GPa) +Pressure : 2.6623606365E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #768) +==================================================================== +Free energy per atom : -6.4879071183E+01 (Ha/atom) +Total free energy : -4.1522605557E+03 (Ha) +RMS force : 4.6867073136E+00 (Ha/Bohr) +Maximum force : 1.6115055933E+01 (Ha/Bohr) +Pressure : 2.6711646394E+04 (GPa) +Maximum stress : 2.7242113194E+04 (GPa) +Pressure : 2.6711636600E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #769) +==================================================================== +Free energy per atom : -6.4887166278E+01 (Ha/atom) +Total free energy : -4.1527786418E+03 (Ha) +RMS force : 4.6457942346E+00 (Ha/Bohr) +Maximum force : 1.5643357961E+01 (Ha/Bohr) +Pressure : 2.6789087206E+04 (GPa) +Maximum stress : 2.7349560086E+04 (GPa) +Pressure : 2.6789077383E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #770) +==================================================================== +Free energy per atom : -6.4894743946E+01 (Ha/atom) +Total free energy : -4.1532636125E+03 (Ha) +RMS force : 4.6116905067E+00 (Ha/Bohr) +Maximum force : 1.4974427692E+01 (Ha/Bohr) +Pressure : 2.6855454643E+04 (GPa) +Maximum stress : 2.7447403761E+04 (GPa) +Pressure : 2.6855444796E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #771) +==================================================================== +Free energy per atom : -6.4901618498E+01 (Ha/atom) +Total free energy : -4.1537035839E+03 (Ha) +RMS force : 4.5844166140E+00 (Ha/Bohr) +Maximum force : 1.4133251417E+01 (Ha/Bohr) +Pressure : 2.6906256597E+04 (GPa) +Maximum stress : 2.7530610625E+04 (GPa) +Pressure : 2.6906246732E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #772) +==================================================================== +Free energy per atom : -6.4907660018E+01 (Ha/atom) +Total free energy : -4.1540902412E+03 (Ha) +RMS force : 4.5641717119E+00 (Ha/Bohr) +Maximum force : 1.3145932604E+01 (Ha/Bohr) +Pressure : 2.6942110783E+04 (GPa) +Maximum stress : 2.7597177130E+04 (GPa) +Pressure : 2.6942100904E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #773) +==================================================================== +Free energy per atom : -6.4912799970E+01 (Ha/atom) +Total free energy : -4.1544191981E+03 (Ha) +RMS force : 4.5639461473E+00 (Ha/Bohr) +Maximum force : 1.2196339336E+01 (Ha/Bohr) +Pressure : 2.6963371564E+04 (GPa) +Maximum stress : 2.7644173319E+04 (GPa) +Pressure : 2.6963361677E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #774) +==================================================================== +Free energy per atom : -6.4917033417E+01 (Ha/atom) +Total free energy : -4.1546901387E+03 (Ha) +RMS force : 4.5686190408E+00 (Ha/Bohr) +Maximum force : 1.1627890850E+01 (Ha/Bohr) +Pressure : 2.6967356335E+04 (GPa) +Maximum stress : 2.7667233958E+04 (GPa) +Pressure : 2.6967346447E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #775) +==================================================================== +Free energy per atom : -6.4920444302E+01 (Ha/atom) +Total free energy : -4.1549084353E+03 (Ha) +RMS force : 4.5772635629E+00 (Ha/Bohr) +Maximum force : 1.1083214916E+01 (Ha/Bohr) +Pressure : 2.6954375512E+04 (GPa) +Maximum stress : 2.7667725232E+04 (GPa) +Pressure : 2.6954365629E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #776) +==================================================================== +Free energy per atom : -6.4923178155E+01 (Ha/atom) +Total free energy : -4.1550834019E+03 (Ha) +RMS force : 4.5899488544E+00 (Ha/Bohr) +Maximum force : 1.1194483080E+01 (Ha/Bohr) +Pressure : 2.6924894784E+04 (GPa) +Maximum stress : 2.7645075093E+04 (GPa) +Pressure : 2.6924884912E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #777) +==================================================================== +Free energy per atom : -6.4925419239E+01 (Ha/atom) +Total free energy : -4.1552268313E+03 (Ha) +RMS force : 4.6076341441E+00 (Ha/Bohr) +Maximum force : 1.1565252612E+01 (Ha/Bohr) +Pressure : 2.6883947186E+04 (GPa) +Maximum stress : 2.7602545908E+04 (GPa) +Pressure : 2.6883937328E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #778) +==================================================================== +Free energy per atom : -6.4927431255E+01 (Ha/atom) +Total free energy : -4.1553556003E+03 (Ha) +RMS force : 4.6313475099E+00 (Ha/Bohr) +Maximum force : 1.1892813746E+01 (Ha/Bohr) +Pressure : 2.6835162762E+04 (GPa) +Maximum stress : 2.7550252913E+04 (GPa) +Pressure : 2.6835152923E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #779) +==================================================================== +Free energy per atom : -6.4929495157E+01 (Ha/atom) +Total free energy : -4.1554876900E+03 (Ha) +RMS force : 4.6609294156E+00 (Ha/Bohr) +Maximum force : 1.2162649764E+01 (Ha/Bohr) +Pressure : 2.6779619978E+04 (GPa) +Maximum stress : 2.7490888912E+04 (GPa) +Pressure : 2.6779610159E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #780) +==================================================================== +Free energy per atom : -6.4931902964E+01 (Ha/atom) +Total free energy : -4.1556417897E+03 (Ha) +RMS force : 4.6959765164E+00 (Ha/Bohr) +Maximum force : 1.2362952211E+01 (Ha/Bohr) +Pressure : 2.6722488992E+04 (GPa) +Maximum stress : 2.7428668958E+04 (GPa) +Pressure : 2.6722479193E+04 (GPa) +MD step time : 0.028 (sec) +==================================================================== + Energy and force calculation (MLFF #781) +==================================================================== +Free energy per atom : -6.4934928773E+01 (Ha/atom) +Total free energy : -4.1558354415E+03 (Ha) +RMS force : 4.7349315724E+00 (Ha/Bohr) +Maximum force : 1.2546672996E+01 (Ha/Bohr) +Pressure : 2.6667534130E+04 (GPa) +Maximum stress : 2.7368682299E+04 (GPa) +Pressure : 2.6667524352E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #782) +==================================================================== +Free energy per atom : -6.4938828230E+01 (Ha/atom) +Total free energy : -4.1560850067E+03 (Ha) +RMS force : 4.7762981026E+00 (Ha/Bohr) +Maximum force : 1.3190281798E+01 (Ha/Bohr) +Pressure : 2.6616978425E+04 (GPa) +Maximum stress : 2.7314861338E+04 (GPa) +Pressure : 2.6616968665E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #783) +==================================================================== +Free energy per atom : -6.4943841769E+01 (Ha/atom) +Total free energy : -4.1564058732E+03 (Ha) +RMS force : 4.8183753351E+00 (Ha/Bohr) +Maximum force : 1.3831272882E+01 (Ha/Bohr) +Pressure : 2.6570343974E+04 (GPa) +Maximum stress : 2.7271810764E+04 (GPa) +Pressure : 2.6570334231E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #784) +==================================================================== +Free energy per atom : -6.4950177594E+01 (Ha/atom) +Total free energy : -4.1568113660E+03 (Ha) +RMS force : 4.8593399014E+00 (Ha/Bohr) +Maximum force : 1.4466339198E+01 (Ha/Bohr) +Pressure : 2.6529786126E+04 (GPa) +Maximum stress : 2.7241782436E+04 (GPa) +Pressure : 2.6529776398E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #785) +==================================================================== +Free energy per atom : -6.4958011053E+01 (Ha/atom) +Total free energy : -4.1573127074E+03 (Ha) +RMS force : 4.8977332217E+00 (Ha/Bohr) +Maximum force : 1.5112173460E+01 (Ha/Bohr) +Pressure : 2.6497212990E+04 (GPa) +Maximum stress : 2.7222969154E+04 (GPa) +Pressure : 2.6497203274E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #786) +==================================================================== +Free energy per atom : -6.4967408679E+01 (Ha/atom) +Total free energy : -4.1579141555E+03 (Ha) +RMS force : 4.9324380937E+00 (Ha/Bohr) +Maximum force : 1.5691348515E+01 (Ha/Bohr) +Pressure : 2.6474329602E+04 (GPa) +Maximum stress : 2.7218081627E+04 (GPa) +Pressure : 2.6474319894E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #787) +==================================================================== +Free energy per atom : -6.4978345323E+01 (Ha/atom) +Total free energy : -4.1586141007E+03 (Ha) +RMS force : 4.9617565448E+00 (Ha/Bohr) +Maximum force : 1.6182722339E+01 (Ha/Bohr) +Pressure : 2.6459605344E+04 (GPa) +Maximum stress : 2.7226677850E+04 (GPa) +Pressure : 2.6459595642E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #788) +==================================================================== +Free energy per atom : -6.4990715806E+01 (Ha/atom) +Total free energy : -4.1594058116E+03 (Ha) +RMS force : 4.9831507184E+00 (Ha/Bohr) +Maximum force : 1.6565045084E+01 (Ha/Bohr) +Pressure : 2.6455277238E+04 (GPa) +Maximum stress : 2.7250279761E+04 (GPa) +Pressure : 2.6455267538E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #789) +==================================================================== +Free energy per atom : -6.5004311284E+01 (Ha/atom) +Total free energy : -4.1602759221E+03 (Ha) +RMS force : 4.9947414633E+00 (Ha/Bohr) +Maximum force : 1.6828189326E+01 (Ha/Bohr) +Pressure : 2.6458418642E+04 (GPa) +Maximum stress : 2.7287208181E+04 (GPa) +Pressure : 2.6458408941E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #790) +==================================================================== +Free energy per atom : -6.5018845809E+01 (Ha/atom) +Total free energy : -4.1612061318E+03 (Ha) +RMS force : 4.9953110282E+00 (Ha/Bohr) +Maximum force : 1.6971970736E+01 (Ha/Bohr) +Pressure : 2.6469915389E+04 (GPa) +Maximum stress : 2.7340001937E+04 (GPa) +Pressure : 2.6469905684E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #791) +==================================================================== +Free energy per atom : -6.5033966269E+01 (Ha/atom) +Total free energy : -4.1621738412E+03 (Ha) +RMS force : 4.9843788353E+00 (Ha/Bohr) +Maximum force : 1.7004383344E+01 (Ha/Bohr) +Pressure : 2.6489032464E+04 (GPa) +Maximum stress : 2.7405240299E+04 (GPa) +Pressure : 2.6489022751E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #792) +==================================================================== +Free energy per atom : -6.5049304807E+01 (Ha/atom) +Total free energy : -4.1631555077E+03 (Ha) +RMS force : 4.9632883432E+00 (Ha/Bohr) +Maximum force : 1.6938505268E+01 (Ha/Bohr) +Pressure : 2.6510650653E+04 (GPa) +Maximum stress : 2.7474858623E+04 (GPa) +Pressure : 2.6510640932E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #793) +==================================================================== +Free energy per atom : -6.5064472805E+01 (Ha/atom) +Total free energy : -4.1641262595E+03 (Ha) +RMS force : 4.9336603591E+00 (Ha/Bohr) +Maximum force : 1.6797907971E+01 (Ha/Bohr) +Pressure : 2.6531209253E+04 (GPa) +Maximum stress : 2.7545467204E+04 (GPa) +Pressure : 2.6531199525E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #794) +==================================================================== +Free energy per atom : -6.5079086716E+01 (Ha/atom) +Total free energy : -4.1650615498E+03 (Ha) +RMS force : 4.8979517027E+00 (Ha/Bohr) +Maximum force : 1.6612667062E+01 (Ha/Bohr) +Pressure : 2.6552751070E+04 (GPa) +Maximum stress : 2.7622740738E+04 (GPa) +Pressure : 2.6552741333E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #795) +==================================================================== +Free energy per atom : -6.5092781784E+01 (Ha/atom) +Total free energy : -4.1659380342E+03 (Ha) +RMS force : 4.8587499967E+00 (Ha/Bohr) +Maximum force : 1.6413915978E+01 (Ha/Bohr) +Pressure : 2.6572556696E+04 (GPa) +Maximum stress : 2.7697051919E+04 (GPa) +Pressure : 2.6572546952E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #796) +==================================================================== +Free energy per atom : -6.5105249566E+01 (Ha/atom) +Total free energy : -4.1667359722E+03 (Ha) +RMS force : 4.8177339767E+00 (Ha/Bohr) +Maximum force : 1.6226509894E+01 (Ha/Bohr) +Pressure : 2.6580854877E+04 (GPa) +Maximum stress : 2.7752806092E+04 (GPa) +Pressure : 2.6580845131E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #797) +==================================================================== +Free energy per atom : -6.5116273690E+01 (Ha/atom) +Total free energy : -4.1674415162E+03 (Ha) +RMS force : 4.7769707931E+00 (Ha/Bohr) +Maximum force : 1.6069567487E+01 (Ha/Bohr) +Pressure : 2.6583063088E+04 (GPa) +Maximum stress : 2.7798518994E+04 (GPa) +Pressure : 2.6583053341E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #798) +==================================================================== +Free energy per atom : -6.5125765400E+01 (Ha/atom) +Total free energy : -4.1680489856E+03 (Ha) +RMS force : 4.7380840842E+00 (Ha/Bohr) +Maximum force : 1.5954857483E+01 (Ha/Bohr) +Pressure : 2.6577657195E+04 (GPa) +Maximum stress : 2.7834276418E+04 (GPa) +Pressure : 2.6577647450E+04 (GPa) +MD step time : 0.073 (sec) +==================================================================== + Energy and force calculation (MLFF #799) +==================================================================== +Free energy per atom : -6.5133733185E+01 (Ha/atom) +Total free energy : -4.1685589239E+03 (Ha) +RMS force : 4.7021644996E+00 (Ha/Bohr) +Maximum force : 1.5879423240E+01 (Ha/Bohr) +Pressure : 2.6564519113E+04 (GPa) +Maximum stress : 2.7857827689E+04 (GPa) +Pressure : 2.6564509372E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #800) +==================================================================== +Free energy per atom : -6.5140268494E+01 (Ha/atom) +Total free energy : -4.1689771836E+03 (Ha) +RMS force : 4.6711529078E+00 (Ha/Bohr) +Maximum force : 1.6217544161E+01 (Ha/Bohr) +Pressure : 2.6545484859E+04 (GPa) +Maximum stress : 2.7868283069E+04 (GPa) +Pressure : 2.6545475126E+04 (GPa) +MD step time : 0.028 (sec) +==================================================================== + Energy and force calculation (MLFF #801) +==================================================================== +Free energy per atom : -6.5145535741E+01 (Ha/atom) +Total free energy : -4.1693142874E+03 (Ha) +RMS force : 4.6467638469E+00 (Ha/Bohr) +Maximum force : 1.7131722061E+01 (Ha/Bohr) +Pressure : 2.6526821506E+04 (GPa) +Maximum stress : 2.7872682080E+04 (GPa) +Pressure : 2.6526811779E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #802) +==================================================================== +Free energy per atom : -6.5149755663E+01 (Ha/atom) +Total free energy : -4.1695843624E+03 (Ha) +RMS force : 4.6300950423E+00 (Ha/Bohr) +Maximum force : 1.7841969041E+01 (Ha/Bohr) +Pressure : 2.6508484708E+04 (GPa) +Maximum stress : 2.7869174280E+04 (GPa) +Pressure : 2.6508474988E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #803) +==================================================================== +Free energy per atom : -6.5153195976E+01 (Ha/atom) +Total free energy : -4.1698045425E+03 (Ha) +RMS force : 4.6211122846E+00 (Ha/Bohr) +Maximum force : 1.8316800628E+01 (Ha/Bohr) +Pressure : 2.6487170161E+04 (GPa) +Maximum stress : 2.7853349123E+04 (GPa) +Pressure : 2.6487160449E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #804) +==================================================================== +Free energy per atom : -6.5156181874E+01 (Ha/atom) +Total free energy : -4.1699956400E+03 (Ha) +RMS force : 4.6183436629E+00 (Ha/Bohr) +Maximum force : 1.8528874042E+01 (Ha/Bohr) +Pressure : 2.6466826372E+04 (GPa) +Maximum stress : 2.7832309567E+04 (GPa) +Pressure : 2.6466816668E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #805) +==================================================================== +Free energy per atom : -6.5158996640E+01 (Ha/atom) +Total free energy : -4.1701757850E+03 (Ha) +RMS force : 4.6191975363E+00 (Ha/Bohr) +Maximum force : 1.8772476842E+01 (Ha/Bohr) +Pressure : 2.6453461584E+04 (GPa) +Maximum stress : 2.7811633608E+04 (GPa) +Pressure : 2.6453451884E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #806) +==================================================================== +Free energy per atom : -6.5161873218E+01 (Ha/atom) +Total free energy : -4.1703598860E+03 (Ha) +RMS force : 4.6206337983E+00 (Ha/Bohr) +Maximum force : 1.8844044796E+01 (Ha/Bohr) +Pressure : 2.6445088501E+04 (GPa) +Maximum stress : 2.7791588638E+04 (GPa) +Pressure : 2.6445078804E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #807) +==================================================================== +Free energy per atom : -6.5165003172E+01 (Ha/atom) +Total free energy : -4.1705602030E+03 (Ha) +RMS force : 4.6203443435E+00 (Ha/Bohr) +Maximum force : 1.8685268655E+01 (Ha/Bohr) +Pressure : 2.6442061386E+04 (GPa) +Maximum stress : 2.7770027768E+04 (GPa) +Pressure : 2.6442051690E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #808) +==================================================================== +Free energy per atom : -6.5168479098E+01 (Ha/atom) +Total free energy : -4.1707826623E+03 (Ha) +RMS force : 4.6158330648E+00 (Ha/Bohr) +Maximum force : 1.8296552594E+01 (Ha/Bohr) +Pressure : 2.6444641942E+04 (GPa) +Maximum stress : 2.7752430734E+04 (GPa) +Pressure : 2.6444632246E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #809) +==================================================================== +Free energy per atom : -6.5172325148E+01 (Ha/atom) +Total free energy : -4.1710288095E+03 (Ha) +RMS force : 4.6041182734E+00 (Ha/Bohr) +Maximum force : 1.7691672698E+01 (Ha/Bohr) +Pressure : 2.6458584070E+04 (GPa) +Maximum stress : 2.7748221729E+04 (GPa) +Pressure : 2.6458574368E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #810) +==================================================================== +Free energy per atom : -6.5176495305E+01 (Ha/atom) +Total free energy : -4.1712956996E+03 (Ha) +RMS force : 4.5820021750E+00 (Ha/Bohr) +Maximum force : 1.6895614815E+01 (Ha/Bohr) +Pressure : 2.6482676816E+04 (GPa) +Maximum stress : 2.7757910374E+04 (GPa) +Pressure : 2.6482667106E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #811) +==================================================================== +Free energy per atom : -6.5180871331E+01 (Ha/atom) +Total free energy : -4.1715757652E+03 (Ha) +RMS force : 4.5480485471E+00 (Ha/Bohr) +Maximum force : 1.5942736799E+01 (Ha/Bohr) +Pressure : 2.6514696555E+04 (GPa) +Maximum stress : 2.7775928814E+04 (GPa) +Pressure : 2.6514686833E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #812) +==================================================================== +Free energy per atom : -6.5185232614E+01 (Ha/atom) +Total free energy : -4.1718548873E+03 (Ha) +RMS force : 4.5025264845E+00 (Ha/Bohr) +Maximum force : 1.4875804193E+01 (Ha/Bohr) +Pressure : 2.6550659129E+04 (GPa) +Maximum stress : 2.7800423124E+04 (GPa) +Pressure : 2.6550649393E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #813) +==================================================================== +Free energy per atom : -6.5189288057E+01 (Ha/atom) +Total free energy : -4.1721144357E+03 (Ha) +RMS force : 4.4473512683E+00 (Ha/Bohr) +Maximum force : 1.3736567556E+01 (Ha/Bohr) +Pressure : 2.6593484392E+04 (GPa) +Maximum stress : 2.7837734491E+04 (GPa) +Pressure : 2.6593474641E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #814) +==================================================================== +Free energy per atom : -6.5192708744E+01 (Ha/atom) +Total free energy : -4.1723333596E+03 (Ha) +RMS force : 4.3860873492E+00 (Ha/Bohr) +Maximum force : 1.2571950891E+01 (Ha/Bohr) +Pressure : 2.6637655848E+04 (GPa) +Maximum stress : 2.7884051950E+04 (GPa) +Pressure : 2.6637646081E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #815) +==================================================================== +Free energy per atom : -6.5195141181E+01 (Ha/atom) +Total free energy : -4.1724890356E+03 (Ha) +RMS force : 4.3267595743E+00 (Ha/Bohr) +Maximum force : 1.2148662116E+01 (Ha/Bohr) +Pressure : 2.6682389549E+04 (GPa) +Maximum stress : 2.7933801657E+04 (GPa) +Pressure : 2.6682379765E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #816) +==================================================================== +Free energy per atom : -6.5196263358E+01 (Ha/atom) +Total free energy : -4.1725608549E+03 (Ha) +RMS force : 4.2851894642E+00 (Ha/Bohr) +Maximum force : 1.2009830609E+01 (Ha/Bohr) +Pressure : 2.6729304544E+04 (GPa) +Maximum stress : 2.7984905210E+04 (GPa) +Pressure : 2.6729294743E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #817) +==================================================================== +Free energy per atom : -6.5195819856E+01 (Ha/atom) +Total free energy : -4.1725324708E+03 (Ha) +RMS force : 4.2655589171E+00 (Ha/Bohr) +Maximum force : 1.1700321177E+01 (Ha/Bohr) +Pressure : 2.6772067455E+04 (GPa) +Maximum stress : 2.8029739243E+04 (GPa) +Pressure : 2.6772057639E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #818) +==================================================================== +Free energy per atom : -6.5193666866E+01 (Ha/atom) +Total free energy : -4.1723946794E+03 (Ha) +RMS force : 4.2551169170E+00 (Ha/Bohr) +Maximum force : 1.1239671875E+01 (Ha/Bohr) +Pressure : 2.6810162050E+04 (GPa) +Maximum stress : 2.8063751373E+04 (GPa) +Pressure : 2.6810152219E+04 (GPa) +MD step time : 0.026 (sec) +==================================================================== + Energy and force calculation (MLFF #819) +==================================================================== +Free energy per atom : -6.5189788358E+01 (Ha/atom) +Total free energy : -4.1721464549E+03 (Ha) +RMS force : 4.2484827935E+00 (Ha/Bohr) +Maximum force : 1.1484879375E+01 (Ha/Bohr) +Pressure : 2.6840297716E+04 (GPa) +Maximum stress : 2.8079840826E+04 (GPa) +Pressure : 2.6840287874E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #820) +==================================================================== +Free energy per atom : -6.5184305270E+01 (Ha/atom) +Total free energy : -4.1717955373E+03 (Ha) +RMS force : 4.2467548901E+00 (Ha/Bohr) +Maximum force : 1.1698708255E+01 (Ha/Bohr) +Pressure : 2.6855894647E+04 (GPa) +Maximum stress : 2.8066444359E+04 (GPa) +Pressure : 2.6855884799E+04 (GPa) +MD step time : 0.028 (sec) +==================================================================== + Energy and force calculation (MLFF #821) +==================================================================== +Free energy per atom : -6.5177455085E+01 (Ha/atom) +Total free energy : -4.1713571255E+03 (Ha) +RMS force : 4.2521547740E+00 (Ha/Bohr) +Maximum force : 1.1880067119E+01 (Ha/Bohr) +Pressure : 2.6861872643E+04 (GPa) +Maximum stress : 2.8029385276E+04 (GPa) +Pressure : 2.6861862794E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #822) +==================================================================== +Free energy per atom : -6.5169535043E+01 (Ha/atom) +Total free energy : -4.1708502427E+03 (Ha) +RMS force : 4.2663011854E+00 (Ha/Bohr) +Maximum force : 1.2030134962E+01 (Ha/Bohr) +Pressure : 2.6858157400E+04 (GPa) +Maximum stress : 2.7964622627E+04 (GPa) +Pressure : 2.6858147552E+04 (GPa) +MD step time : 0.028 (sec) +==================================================================== + Energy and force calculation (MLFF #823) +==================================================================== +Free energy per atom : -6.5160885859E+01 (Ha/atom) +Total free energy : -4.1702966950E+03 (Ha) +RMS force : 4.2886962571E+00 (Ha/Bohr) +Maximum force : 1.2144297964E+01 (Ha/Bohr) +Pressure : 2.6842468884E+04 (GPa) +Maximum stress : 2.7871984343E+04 (GPa) +Pressure : 2.6842459042E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #824) +==================================================================== +Free energy per atom : -6.5151889684E+01 (Ha/atom) +Total free energy : -4.1697209398E+03 (Ha) +RMS force : 4.3174603011E+00 (Ha/Bohr) +Maximum force : 1.2220037639E+01 (Ha/Bohr) +Pressure : 2.6818524192E+04 (GPa) +Maximum stress : 2.7759855530E+04 (GPa) +Pressure : 2.6818514359E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #825) +==================================================================== +Free energy per atom : -6.5142890513E+01 (Ha/atom) +Total free energy : -4.1691449928E+03 (Ha) +RMS force : 4.3512892931E+00 (Ha/Bohr) +Maximum force : 1.2254457739E+01 (Ha/Bohr) +Pressure : 2.6788436246E+04 (GPa) +Maximum stress : 2.7636273959E+04 (GPa) +Pressure : 2.6788426424E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #826) +==================================================================== +Free energy per atom : -6.5134155131E+01 (Ha/atom) +Total free energy : -4.1685859284E+03 (Ha) +RMS force : 4.3885313908E+00 (Ha/Bohr) +Maximum force : 1.2244106488E+01 (Ha/Bohr) +Pressure : 2.6750393311E+04 (GPa) +Maximum stress : 2.7505775824E+04 (GPa) +Pressure : 2.6750383502E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #827) +==================================================================== +Free energy per atom : -6.5125834041E+01 (Ha/atom) +Total free energy : -4.1680533786E+03 (Ha) +RMS force : 4.4276218373E+00 (Ha/Bohr) +Maximum force : 1.2185930190E+01 (Ha/Bohr) +Pressure : 2.6708704470E+04 (GPa) +Maximum stress : 2.7375298436E+04 (GPa) +Pressure : 2.6708694677E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #828) +==================================================================== +Free energy per atom : -6.5117947382E+01 (Ha/atom) +Total free energy : -4.1675486325E+03 (Ha) +RMS force : 4.4667632635E+00 (Ha/Bohr) +Maximum force : 1.2077895113E+01 (Ha/Bohr) +Pressure : 2.6662409290E+04 (GPa) +Maximum stress : 2.7244731220E+04 (GPa) +Pressure : 2.6662399514E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #829) +==================================================================== +Free energy per atom : -6.5110378477E+01 (Ha/atom) +Total free energy : -4.1670642226E+03 (Ha) +RMS force : 4.5044875264E+00 (Ha/Bohr) +Maximum force : 1.1918535783E+01 (Ha/Bohr) +Pressure : 2.6613100075E+04 (GPa) +Maximum stress : 2.7124446880E+04 (GPa) +Pressure : 2.6613090317E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #830) +==================================================================== +Free energy per atom : -6.5102907305E+01 (Ha/atom) +Total free energy : -4.1665860675E+03 (Ha) +RMS force : 4.5402875760E+00 (Ha/Bohr) +Maximum force : 1.1704319969E+01 (Ha/Bohr) +Pressure : 2.6561675294E+04 (GPa) +Maximum stress : 2.7015751087E+04 (GPa) +Pressure : 2.6561665555E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #831) +==================================================================== +Free energy per atom : -6.5095217954E+01 (Ha/atom) +Total free energy : -4.1660939491E+03 (Ha) +RMS force : 4.5742448697E+00 (Ha/Bohr) +Maximum force : 1.1434162563E+01 (Ha/Bohr) +Pressure : 2.6505941699E+04 (GPa) +Maximum stress : 2.6914368176E+04 (GPa) +Pressure : 2.6505931980E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #832) +==================================================================== +Free energy per atom : -6.5086955877E+01 (Ha/atom) +Total free energy : -4.1655651762E+03 (Ha) +RMS force : 4.6085079685E+00 (Ha/Bohr) +Maximum force : 1.1681219258E+01 (Ha/Bohr) +Pressure : 2.6446588780E+04 (GPa) +Maximum stress : 2.6819810087E+04 (GPa) +Pressure : 2.6446579083E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #833) +==================================================================== +Free energy per atom : -6.5077793437E+01 (Ha/atom) +Total free energy : -4.1649787799E+03 (Ha) +RMS force : 4.6473765203E+00 (Ha/Bohr) +Maximum force : 1.2083100786E+01 (Ha/Bohr) +Pressure : 2.6382785301E+04 (GPa) +Maximum stress : 2.6728867896E+04 (GPa) +Pressure : 2.6382775627E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #834) +==================================================================== +Free energy per atom : -6.5067463220E+01 (Ha/atom) +Total free energy : -4.1643176461E+03 (Ha) +RMS force : 4.6977670804E+00 (Ha/Bohr) +Maximum force : 1.2433592982E+01 (Ha/Bohr) +Pressure : 2.6315028696E+04 (GPa) +Maximum stress : 2.6644947525E+04 (GPa) +Pressure : 2.6315019047E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #835) +==================================================================== +Free energy per atom : -6.5055819892E+01 (Ha/atom) +Total free energy : -4.1635724731E+03 (Ha) +RMS force : 4.7632138773E+00 (Ha/Bohr) +Maximum force : 1.2727431864E+01 (Ha/Bohr) +Pressure : 2.6242531260E+04 (GPa) +Maximum stress : 2.6561935882E+04 (GPa) +Pressure : 2.6242521637E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #836) +==================================================================== +Free energy per atom : -6.5042806265E+01 (Ha/atom) +Total free energy : -4.1627396010E+03 (Ha) +RMS force : 4.8382372183E+00 (Ha/Bohr) +Maximum force : 1.2960882517E+01 (Ha/Bohr) +Pressure : 2.6170609863E+04 (GPa) +Maximum stress : 2.6481391054E+04 (GPa) +Pressure : 2.6170600267E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #837) +==================================================================== +Free energy per atom : -6.5028421022E+01 (Ha/atom) +Total free energy : -4.1618189454E+03 (Ha) +RMS force : 4.9156899304E+00 (Ha/Bohr) +Maximum force : 1.3131811669E+01 (Ha/Bohr) +Pressure : 2.6099931964E+04 (GPa) +Maximum stress : 2.6400389786E+04 (GPa) +Pressure : 2.6099922394E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #838) +==================================================================== +Free energy per atom : -6.5012745965E+01 (Ha/atom) +Total free energy : -4.1608157418E+03 (Ha) +RMS force : 4.9953431685E+00 (Ha/Bohr) +Maximum force : 1.3232213414E+01 (Ha/Bohr) +Pressure : 2.6036506407E+04 (GPa) +Maximum stress : 2.6327625822E+04 (GPa) +Pressure : 2.6036496860E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #839) +==================================================================== +Free energy per atom : -6.4995934571E+01 (Ha/atom) +Total free energy : -4.1597398125E+03 (Ha) +RMS force : 5.0757372683E+00 (Ha/Bohr) +Maximum force : 1.3257715746E+01 (Ha/Bohr) +Pressure : 2.5976801013E+04 (GPa) +Maximum stress : 2.6254810831E+04 (GPa) +Pressure : 2.5976791488E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #840) +==================================================================== +Free energy per atom : -6.4978159772E+01 (Ha/atom) +Total free energy : -4.1586022254E+03 (Ha) +RMS force : 5.1523809708E+00 (Ha/Bohr) +Maximum force : 1.3204772040E+01 (Ha/Bohr) +Pressure : 2.5925566708E+04 (GPa) +Maximum stress : 2.6189410865E+04 (GPa) +Pressure : 2.5925557202E+04 (GPa) +MD step time : 0.028 (sec) +==================================================================== + Energy and force calculation (MLFF #841) +==================================================================== +Free energy per atom : -6.4959631341E+01 (Ha/atom) +Total free energy : -4.1574164058E+03 (Ha) +RMS force : 5.2243798534E+00 (Ha/Bohr) +Maximum force : 1.3070288946E+01 (Ha/Bohr) +Pressure : 2.5884256968E+04 (GPa) +Maximum stress : 2.6133029039E+04 (GPa) +Pressure : 2.5884247477E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #842) +==================================================================== +Free energy per atom : -6.4940587391E+01 (Ha/atom) +Total free energy : -4.1561975930E+03 (Ha) +RMS force : 5.2924288220E+00 (Ha/Bohr) +Maximum force : 1.2851493726E+01 (Ha/Bohr) +Pressure : 2.5853245627E+04 (GPa) +Maximum stress : 2.6083728341E+04 (GPa) +Pressure : 2.5853236147E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #843) +==================================================================== +Free energy per atom : -6.4921312576E+01 (Ha/atom) +Total free energy : -4.1549640049E+03 (Ha) +RMS force : 5.3573772689E+00 (Ha/Bohr) +Maximum force : 1.3249802117E+01 (Ha/Bohr) +Pressure : 2.5835196103E+04 (GPa) +Maximum stress : 2.6046023827E+04 (GPa) +Pressure : 2.5835186629E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #844) +==================================================================== +Free energy per atom : -6.4902103795E+01 (Ha/atom) +Total free energy : -4.1537346429E+03 (Ha) +RMS force : 5.4211599675E+00 (Ha/Bohr) +Maximum force : 1.4174667175E+01 (Ha/Bohr) +Pressure : 2.5829158914E+04 (GPa) +Maximum stress : 2.6021377569E+04 (GPa) +Pressure : 2.5829149443E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #845) +==================================================================== +Free energy per atom : -6.4883264003E+01 (Ha/atom) +Total free energy : -4.1525288962E+03 (Ha) +RMS force : 5.4855825010E+00 (Ha/Bohr) +Maximum force : 1.5193677935E+01 (Ha/Bohr) +Pressure : 2.5834928682E+04 (GPa) +Maximum stress : 2.6009753931E+04 (GPa) +Pressure : 2.5834919209E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #846) +==================================================================== +Free energy per atom : -6.4865117538E+01 (Ha/atom) +Total free energy : -4.1513675224E+03 (Ha) +RMS force : 5.5534791513E+00 (Ha/Bohr) +Maximum force : 1.6091310131E+01 (Ha/Bohr) +Pressure : 2.5853357582E+04 (GPa) +Maximum stress : 2.6037829451E+04 (GPa) +Pressure : 2.5853348102E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #847) +==================================================================== +Free energy per atom : -6.4847984299E+01 (Ha/atom) +Total free energy : -4.1502709951E+03 (Ha) +RMS force : 5.6250613769E+00 (Ha/Bohr) +Maximum force : 1.6924653647E+01 (Ha/Bohr) +Pressure : 2.5883694329E+04 (GPa) +Maximum stress : 2.6092269177E+04 (GPa) +Pressure : 2.5883684838E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #848) +==================================================================== +Free energy per atom : -6.4832156421E+01 (Ha/atom) +Total free energy : -4.1492580109E+03 (Ha) +RMS force : 5.6953784168E+00 (Ha/Bohr) +Maximum force : 1.7862544201E+01 (Ha/Bohr) +Pressure : 2.5921192873E+04 (GPa) +Maximum stress : 2.6153236457E+04 (GPa) +Pressure : 2.5921183368E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #849) +==================================================================== +Free energy per atom : -6.4817912337E+01 (Ha/atom) +Total free energy : -4.1483463896E+03 (Ha) +RMS force : 5.7601357500E+00 (Ha/Bohr) +Maximum force : 1.8768597596E+01 (Ha/Bohr) +Pressure : 2.5966251560E+04 (GPa) +Maximum stress : 2.6221195766E+04 (GPa) +Pressure : 2.5966242039E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #850) +==================================================================== +Free energy per atom : -6.4805426796E+01 (Ha/atom) +Total free energy : -4.1475473149E+03 (Ha) +RMS force : 5.8162269005E+00 (Ha/Bohr) +Maximum force : 1.9627540606E+01 (Ha/Bohr) +Pressure : 2.6014858872E+04 (GPa) +Maximum stress : 2.6292302375E+04 (GPa) +Pressure : 2.6014849333E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #851) +==================================================================== +Free energy per atom : -6.4794753444E+01 (Ha/atom) +Total free energy : -4.1468642204E+03 (Ha) +RMS force : 5.8615510363E+00 (Ha/Bohr) +Maximum force : 2.0427073089E+01 (Ha/Bohr) +Pressure : 2.6062574618E+04 (GPa) +Maximum stress : 2.6359960435E+04 (GPa) +Pressure : 2.6062565061E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #852) +==================================================================== +Free energy per atom : -6.4785857083E+01 (Ha/atom) +Total free energy : -4.1462948533E+03 (Ha) +RMS force : 5.8955582936E+00 (Ha/Bohr) +Maximum force : 2.1160016178E+01 (Ha/Bohr) +Pressure : 2.6109790338E+04 (GPa) +Maximum stress : 2.6422200863E+04 (GPa) +Pressure : 2.6109780764E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #853) +==================================================================== +Free energy per atom : -6.4778587440E+01 (Ha/atom) +Total free energy : -4.1458295962E+03 (Ha) +RMS force : 5.9197082457E+00 (Ha/Bohr) +Maximum force : 2.1822749634E+01 (Ha/Bohr) +Pressure : 2.6153447726E+04 (GPa) +Maximum stress : 2.6475348536E+04 (GPa) +Pressure : 2.6153438136E+04 (GPa) +MD step time : 0.036 (sec) +==================================================================== + Energy and force calculation (MLFF #854) +==================================================================== +Free energy per atom : -6.4772690824E+01 (Ha/atom) +Total free energy : -4.1454522127E+03 (Ha) +RMS force : 5.9356278053E+00 (Ha/Bohr) +Maximum force : 2.2406500614E+01 (Ha/Bohr) +Pressure : 2.6190936149E+04 (GPa) +Maximum stress : 2.6516796107E+04 (GPa) +Pressure : 2.6190926546E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #855) +==================================================================== +Free energy per atom : -6.4767889178E+01 (Ha/atom) +Total free energy : -4.1451449074E+03 (Ha) +RMS force : 5.9462100217E+00 (Ha/Bohr) +Maximum force : 2.2907375244E+01 (Ha/Bohr) +Pressure : 2.6217376324E+04 (GPa) +Maximum stress : 2.6547381131E+04 (GPa) +Pressure : 2.6217366711E+04 (GPa) +MD step time : 0.027 (sec) +=================================================================== + Self Consistent Field (SCF#856) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -6.4968356626E+01 1.373E-01 2.040 +2 -6.4947938208E+01 9.180E-02 2.042 +3 -6.4918770229E+01 8.648E-03 2.034 +4 -6.4918359185E+01 2.924E-03 2.033 +5 -6.4918341149E+01 9.047E-04 2.034 +Total number of SCF: 5 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -6.4918341149E+01 (Ha/atom) +Total free energy : -4.1547738336E+03 (Ha) +Band structure energy : 1.0763158398E+02 (Ha) +Exchange correlation energy : -3.3320284065E+02 (Ha) +Self and correction energy : -3.0681645103E+03 (Ha) +-Entropy*kb*T : -3.0121160526E+03 (Ha) +Fermi level : -2.8869759411E+00 (Ha) +RMS force : 4.8670074380E+00 (Ha/Bohr) +Maximum force : 1.6826626337E+01 (Ha/Bohr) +Time for force calculation : 2.112 (sec) +Pressure : 2.5953537874E+04 (GPa) +Maximum stress : 2.6439952452E+04 (GPa) +Time for stress calculation : 0.161 (sec) +MD step time : 12.717 (sec) +==================================================================== + Energy and force calculation (MLFF #857) +==================================================================== +Free energy per atom : -6.4757541825E+01 (Ha/atom) +Total free energy : -4.1444826768E+03 (Ha) +RMS force : 5.9404032501E+00 (Ha/Bohr) +Maximum force : 2.3602513609E+01 (Ha/Bohr) +Pressure : 2.6178243744E+04 (GPa) +Maximum stress : 2.6560033013E+04 (GPa) +Pressure : 2.6178234145E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #858) +==================================================================== +Free energy per atom : -6.4753222336E+01 (Ha/atom) +Total free energy : -4.1442062295E+03 (Ha) +RMS force : 5.9447040656E+00 (Ha/Bohr) +Maximum force : 2.3901926463E+01 (Ha/Bohr) +Pressure : 2.6170013886E+04 (GPa) +Maximum stress : 2.6553378430E+04 (GPa) +Pressure : 2.6170004291E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #859) +==================================================================== +Free energy per atom : -6.4749480080E+01 (Ha/atom) +Total free energy : -4.1439667251E+03 (Ha) +RMS force : 5.9435145415E+00 (Ha/Bohr) +Maximum force : 2.4078448276E+01 (Ha/Bohr) +Pressure : 2.6146398183E+04 (GPa) +Maximum stress : 2.6530913523E+04 (GPa) +Pressure : 2.6146388596E+04 (GPa) +MD step time : 0.027 (sec) +=================================================================== + Self Consistent Field (SCF#860) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -6.4921926224E+01 7.850E-02 2.081 +2 -6.4920917664E+01 5.427E-02 2.071 +3 -6.4919150406E+01 2.228E-03 2.069 +4 -6.4919155687E+01 7.854E-04 2.066 +Total number of SCF: 4 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -6.4919155687E+01 (Ha/atom) +Total free energy : -4.1548259640E+03 (Ha) +Band structure energy : 1.0798436345E+02 (Ha) +Exchange correlation energy : -3.3318591483E+02 (Ha) +Self and correction energy : -3.0681505690E+03 (Ha) +-Entropy*kb*T : -3.0123192672E+03 (Ha) +Fermi level : -2.8862961696E+00 (Ha) +RMS force : 4.8798128757E+00 (Ha/Bohr) +Maximum force : 2.0210143846E+01 (Ha/Bohr) +Time for force calculation : 2.134 (sec) +Pressure : 2.5960246319E+04 (GPa) +Maximum stress : 2.6515763670E+04 (GPa) +Time for stress calculation : 0.170 (sec) +MD step time : 10.830 (sec) +==================================================================== + Energy and force calculation (MLFF #861) +==================================================================== +Free energy per atom : -6.4754473435E+01 (Ha/atom) +Total free energy : -4.1442862998E+03 (Ha) +RMS force : 5.8519922828E+00 (Ha/Bohr) +Maximum force : 2.3347237330E+01 (Ha/Bohr) +Pressure : 2.6028002002E+04 (GPa) +Maximum stress : 2.6421921791E+04 (GPa) +Pressure : 2.6027992458E+04 (GPa) +MD step time : 0.028 (sec) +==================================================================== + Energy and force calculation (MLFF #862) +==================================================================== +Free energy per atom : -6.4752640600E+01 (Ha/atom) +Total free energy : -4.1441689984E+03 (Ha) +RMS force : 5.8577654275E+00 (Ha/Bohr) +Maximum force : 2.3106180443E+01 (Ha/Bohr) +Pressure : 2.5983004063E+04 (GPa) +Maximum stress : 2.6381654537E+04 (GPa) +Pressure : 2.5982994535E+04 (GPa) +MD step time : 0.028 (sec) +==================================================================== + Energy and force calculation (MLFF #863) +==================================================================== +Free energy per atom : -6.4752746180E+01 (Ha/atom) +Total free energy : -4.1441757555E+03 (Ha) +RMS force : 5.8655994848E+00 (Ha/Bohr) +Maximum force : 2.2661589479E+01 (Ha/Bohr) +Pressure : 2.5938137435E+04 (GPa) +Maximum stress : 2.6345775755E+04 (GPa) +Pressure : 2.5938127924E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #864) +==================================================================== +Free energy per atom : -6.4755226150E+01 (Ha/atom) +Total free energy : -4.1443344736E+03 (Ha) +RMS force : 5.8661224343E+00 (Ha/Bohr) +Maximum force : 2.2000717551E+01 (Ha/Bohr) +Pressure : 2.5899173163E+04 (GPa) +Maximum stress : 2.6315507538E+04 (GPa) +Pressure : 2.5899163667E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #865) +==================================================================== +Free energy per atom : -6.4760383144E+01 (Ha/atom) +Total free energy : -4.1446645212E+03 (Ha) +RMS force : 5.8536507852E+00 (Ha/Bohr) +Maximum force : 2.1188474938E+01 (Ha/Bohr) +Pressure : 2.5866563091E+04 (GPa) +Maximum stress : 2.6289694466E+04 (GPa) +Pressure : 2.5866553607E+04 (GPa) +MD step time : 0.028 (sec) +==================================================================== + Energy and force calculation (MLFF #866) +==================================================================== +Free energy per atom : -6.4768296354E+01 (Ha/atom) +Total free energy : -4.1451709667E+03 (Ha) +RMS force : 5.8249266050E+00 (Ha/Bohr) +Maximum force : 2.1166920119E+01 (Ha/Bohr) +Pressure : 2.5839076069E+04 (GPa) +Maximum stress : 2.6267286637E+04 (GPa) +Pressure : 2.5839066594E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #867) +==================================================================== +Free energy per atom : -6.4778792448E+01 (Ha/atom) +Total free energy : -4.1458427167E+03 (Ha) +RMS force : 5.7788829487E+00 (Ha/Bohr) +Maximum force : 2.0789884751E+01 (Ha/Bohr) +Pressure : 2.5816849096E+04 (GPa) +Maximum stress : 2.6246639745E+04 (GPa) +Pressure : 2.5816839630E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #868) +==================================================================== +Free energy per atom : -6.4791474127E+01 (Ha/atom) +Total free energy : -4.1466543441E+03 (Ha) +RMS force : 5.7157792108E+00 (Ha/Bohr) +Maximum force : 2.0089245100E+01 (Ha/Bohr) +Pressure : 2.5800504893E+04 (GPa) +Maximum stress : 2.6224902659E+04 (GPa) +Pressure : 2.5800495433E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #869) +==================================================================== +Free energy per atom : -6.4805828211E+01 (Ha/atom) +Total free energy : -4.1475730055E+03 (Ha) +RMS force : 5.6372648528E+00 (Ha/Bohr) +Maximum force : 1.9113356704E+01 (Ha/Bohr) +Pressure : 2.5785184418E+04 (GPa) +Maximum stress : 2.6197140665E+04 (GPa) +Pressure : 2.5785174964E+04 (GPa) +MD step time : 0.028 (sec) +==================================================================== + Energy and force calculation (MLFF #870) +==================================================================== +Free energy per atom : -6.4821259125E+01 (Ha/atom) +Total free energy : -4.1485605840E+03 (Ha) +RMS force : 5.5463739935E+00 (Ha/Bohr) +Maximum force : 1.7920398802E+01 (Ha/Bohr) +Pressure : 2.5768979448E+04 (GPa) +Maximum stress : 2.6162731980E+04 (GPa) +Pressure : 2.5768969999E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #871) +==================================================================== +Free energy per atom : -6.4837192069E+01 (Ha/atom) +Total free energy : -4.1495802924E+03 (Ha) +RMS force : 5.4476836532E+00 (Ha/Bohr) +Maximum force : 1.6575111799E+01 (Ha/Bohr) +Pressure : 2.5753838995E+04 (GPa) +Maximum stress : 2.6124828067E+04 (GPa) +Pressure : 2.5753829552E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #872) +==================================================================== +Free energy per atom : -6.4853162030E+01 (Ha/atom) +Total free energy : -4.1506023699E+03 (Ha) +RMS force : 5.3456367096E+00 (Ha/Bohr) +Maximum force : 1.5142732783E+01 (Ha/Bohr) +Pressure : 2.5737679194E+04 (GPa) +Maximum stress : 2.6081016525E+04 (GPa) +Pressure : 2.5737669757E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #873) +==================================================================== +Free energy per atom : -6.4868905899E+01 (Ha/atom) +Total free energy : -4.1516099775E+03 (Ha) +RMS force : 5.2427351646E+00 (Ha/Bohr) +Maximum force : 1.3681850630E+01 (Ha/Bohr) +Pressure : 2.5722128629E+04 (GPa) +Maximum stress : 2.6085914664E+04 (GPa) +Pressure : 2.5722119197E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #874) +==================================================================== +Free energy per atom : -6.4884385373E+01 (Ha/atom) +Total free energy : -4.1526006638E+03 (Ha) +RMS force : 5.1415063945E+00 (Ha/Bohr) +Maximum force : 1.2242452824E+01 (Ha/Bohr) +Pressure : 2.5707235619E+04 (GPa) +Maximum stress : 2.6086874134E+04 (GPa) +Pressure : 2.5707226193E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #875) +==================================================================== +Free energy per atom : -6.4899777315E+01 (Ha/atom) +Total free energy : -4.1535857482E+03 (Ha) +RMS force : 5.0438235036E+00 (Ha/Bohr) +Maximum force : 1.1409262009E+01 (Ha/Bohr) +Pressure : 2.5690955871E+04 (GPa) +Maximum stress : 2.6081321065E+04 (GPa) +Pressure : 2.5690946451E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #876) +==================================================================== +Free energy per atom : -6.4915409646E+01 (Ha/atom) +Total free energy : -4.1545862173E+03 (Ha) +RMS force : 4.9510785994E+00 (Ha/Bohr) +Maximum force : 1.1542621870E+01 (Ha/Bohr) +Pressure : 2.5678323606E+04 (GPa) +Maximum stress : 2.6077546423E+04 (GPa) +Pressure : 2.5678314190E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #877) +==================================================================== +Free energy per atom : -6.4931687224E+01 (Ha/atom) +Total free energy : -4.1556279824E+03 (Ha) +RMS force : 4.8629358202E+00 (Ha/Bohr) +Maximum force : 1.1927950737E+01 (Ha/Bohr) +Pressure : 2.5673709462E+04 (GPa) +Maximum stress : 2.6077624837E+04 (GPa) +Pressure : 2.5673700048E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #878) +==================================================================== +Free energy per atom : -6.4948997393E+01 (Ha/atom) +Total free energy : -4.1567358331E+03 (Ha) +RMS force : 4.7792537277E+00 (Ha/Bohr) +Maximum force : 1.2254497810E+01 (Ha/Bohr) +Pressure : 2.5678869229E+04 (GPa) +Maximum stress : 2.6083234248E+04 (GPa) +Pressure : 2.5678859813E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #879) +==================================================================== +Free energy per atom : -6.4967639489E+01 (Ha/atom) +Total free energy : -4.1579289273E+03 (Ha) +RMS force : 4.6998684390E+00 (Ha/Bohr) +Maximum force : 1.2515121323E+01 (Ha/Bohr) +Pressure : 2.5697373447E+04 (GPa) +Maximum stress : 2.6100157857E+04 (GPa) +Pressure : 2.5697364025E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #880) +==================================================================== +Free energy per atom : -6.4987763490E+01 (Ha/atom) +Total free energy : -4.1592168634E+03 (Ha) +RMS force : 4.6260501778E+00 (Ha/Bohr) +Maximum force : 1.2704802888E+01 (Ha/Bohr) +Pressure : 2.5729330892E+04 (GPa) +Maximum stress : 2.6131743995E+04 (GPa) +Pressure : 2.5729321458E+04 (GPa) +MD step time : 0.029 (sec) +==================================================================== + Energy and force calculation (MLFF #881) +==================================================================== +Free energy per atom : -6.5009378275E+01 (Ha/atom) +Total free energy : -4.1606002096E+03 (Ha) +RMS force : 4.5551025676E+00 (Ha/Bohr) +Maximum force : 1.2826489751E+01 (Ha/Bohr) +Pressure : 2.5770466197E+04 (GPa) +Maximum stress : 2.6174038153E+04 (GPa) +Pressure : 2.5770456747E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #882) +==================================================================== +Free energy per atom : -6.5032347243E+01 (Ha/atom) +Total free energy : -4.1620702235E+03 (Ha) +RMS force : 4.4836236629E+00 (Ha/Bohr) +Maximum force : 1.2882619252E+01 (Ha/Bohr) +Pressure : 2.5818590087E+04 (GPa) +Maximum stress : 2.6229367555E+04 (GPa) +Pressure : 2.5818580620E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #883) +==================================================================== +Free energy per atom : -6.5056356605E+01 (Ha/atom) +Total free energy : -4.1636068227E+03 (Ha) +RMS force : 4.4112082082E+00 (Ha/Bohr) +Maximum force : 1.2872764076E+01 (Ha/Bohr) +Pressure : 2.5875006299E+04 (GPa) +Maximum stress : 2.6297255882E+04 (GPa) +Pressure : 2.5874996811E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #884) +==================================================================== +Free energy per atom : -6.5080964792E+01 (Ha/atom) +Total free energy : -4.1651817467E+03 (Ha) +RMS force : 4.3373851121E+00 (Ha/Bohr) +Maximum force : 1.2801976642E+01 (Ha/Bohr) +Pressure : 2.5932660222E+04 (GPa) +Maximum stress : 2.6369359869E+04 (GPa) +Pressure : 2.5932650713E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #885) +==================================================================== +Free energy per atom : -6.5105677045E+01 (Ha/atom) +Total free energy : -4.1667633309E+03 (Ha) +RMS force : 4.2622648114E+00 (Ha/Bohr) +Maximum force : 1.2673963019E+01 (Ha/Bohr) +Pressure : 2.5993008644E+04 (GPa) +Maximum stress : 2.6445343547E+04 (GPa) +Pressure : 2.5992999113E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #886) +==================================================================== +Free energy per atom : -6.5129955735E+01 (Ha/atom) +Total free energy : -4.1683171670E+03 (Ha) +RMS force : 4.1869220730E+00 (Ha/Bohr) +Maximum force : 1.2494105033E+01 (Ha/Bohr) +Pressure : 2.6054761300E+04 (GPa) +Maximum stress : 2.6523033092E+04 (GPa) +Pressure : 2.6054751747E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #887) +==================================================================== +Free energy per atom : -6.5153270919E+01 (Ha/atom) +Total free energy : -4.1698093388E+03 (Ha) +RMS force : 4.1153977153E+00 (Ha/Bohr) +Maximum force : 1.2272430480E+01 (Ha/Bohr) +Pressure : 2.6113472369E+04 (GPa) +Maximum stress : 2.6597917738E+04 (GPa) +Pressure : 2.6113462794E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #888) +==================================================================== +Free energy per atom : -6.5175117236E+01 (Ha/atom) +Total free energy : -4.1712075031E+03 (Ha) +RMS force : 4.0562362694E+00 (Ha/Bohr) +Maximum force : 1.2009646219E+01 (Ha/Bohr) +Pressure : 2.6169949510E+04 (GPa) +Maximum stress : 2.6668488617E+04 (GPa) +Pressure : 2.6169939914E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #889) +==================================================================== +Free energy per atom : -6.5195018230E+01 (Ha/atom) +Total free energy : -4.1724811667E+03 (Ha) +RMS force : 4.0084303104E+00 (Ha/Bohr) +Maximum force : 1.1708522934E+01 (Ha/Bohr) +Pressure : 2.6220167270E+04 (GPa) +Maximum stress : 2.6727586609E+04 (GPa) +Pressure : 2.6220157656E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #890) +==================================================================== +Free energy per atom : -6.5212611803E+01 (Ha/atom) +Total free energy : -4.1736071554E+03 (Ha) +RMS force : 3.9708926006E+00 (Ha/Bohr) +Maximum force : 1.1374564721E+01 (Ha/Bohr) +Pressure : 2.6263629782E+04 (GPa) +Maximum stress : 2.6777298986E+04 (GPa) +Pressure : 2.6263620152E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #891) +==================================================================== +Free energy per atom : -6.5227613127E+01 (Ha/atom) +Total free energy : -4.1745672401E+03 (Ha) +RMS force : 3.9446233605E+00 (Ha/Bohr) +Maximum force : 1.1016413580E+01 (Ha/Bohr) +Pressure : 2.6301497191E+04 (GPa) +Maximum stress : 2.6819928928E+04 (GPa) +Pressure : 2.6301487547E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #892) +==================================================================== +Free energy per atom : -6.5239767823E+01 (Ha/atom) +Total free energy : -4.1753451407E+03 (Ha) +RMS force : 3.9325975424E+00 (Ha/Bohr) +Maximum force : 1.0728858910E+01 (Ha/Bohr) +Pressure : 2.6333637600E+04 (GPa) +Maximum stress : 2.6853170113E+04 (GPa) +Pressure : 2.6333627944E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #893) +==================================================================== +Free energy per atom : -6.5248865709E+01 (Ha/atom) +Total free energy : -4.1759274054E+03 (Ha) +RMS force : 3.9350970621E+00 (Ha/Bohr) +Maximum force : 1.0402537881E+01 (Ha/Bohr) +Pressure : 2.6360225190E+04 (GPa) +Maximum stress : 2.6879134453E+04 (GPa) +Pressure : 2.6360215524E+04 (GPa) +MD step time : 0.028 (sec) +==================================================================== + Energy and force calculation (MLFF #894) +==================================================================== +Free energy per atom : -6.5254755876E+01 (Ha/atom) +Total free energy : -4.1763043761E+03 (Ha) +RMS force : 3.9500140921E+00 (Ha/Bohr) +Maximum force : 9.9983155506E+00 (Ha/Bohr) +Pressure : 2.6381177741E+04 (GPa) +Maximum stress : 2.6895100011E+04 (GPa) +Pressure : 2.6381168068E+04 (GPa) +MD step time : 0.028 (sec) +==================================================================== + Energy and force calculation (MLFF #895) +==================================================================== +Free energy per atom : -6.5257311019E+01 (Ha/atom) +Total free energy : -4.1764679052E+03 (Ha) +RMS force : 3.9769681599E+00 (Ha/Bohr) +Maximum force : 9.6664940997E+00 (Ha/Bohr) +Pressure : 2.6396877191E+04 (GPa) +Maximum stress : 2.6898560704E+04 (GPa) +Pressure : 2.6396867512E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #896) +==================================================================== +Free energy per atom : -6.5256429979E+01 (Ha/atom) +Total free energy : -4.1764115187E+03 (Ha) +RMS force : 4.0155598638E+00 (Ha/Bohr) +Maximum force : 1.0411810276E+01 (Ha/Bohr) +Pressure : 2.6409670398E+04 (GPa) +Maximum stress : 2.6892503586E+04 (GPa) +Pressure : 2.6409660714E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #897) +==================================================================== +Free energy per atom : -6.5252017177E+01 (Ha/atom) +Total free energy : -4.1761290994E+03 (Ha) +RMS force : 4.0645982450E+00 (Ha/Bohr) +Maximum force : 1.1069808259E+01 (Ha/Bohr) +Pressure : 2.6421682480E+04 (GPa) +Maximum stress : 2.6880648336E+04 (GPa) +Pressure : 2.6421672792E+04 (GPa) +MD step time : 0.032 (sec) +==================================================================== + Energy and force calculation (MLFF #898) +==================================================================== +Free energy per atom : -6.5244012518E+01 (Ha/atom) +Total free energy : -4.1756168012E+03 (Ha) +RMS force : 4.1226612922E+00 (Ha/Bohr) +Maximum force : 1.1622574802E+01 (Ha/Bohr) +Pressure : 2.6427573779E+04 (GPa) +Maximum stress : 2.6862457924E+04 (GPa) +Pressure : 2.6427564089E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #899) +==================================================================== +Free energy per atom : -6.5232410982E+01 (Ha/atom) +Total free energy : -4.1748743029E+03 (Ha) +RMS force : 4.1885342906E+00 (Ha/Bohr) +Maximum force : 1.2058168986E+01 (Ha/Bohr) +Pressure : 2.6426283349E+04 (GPa) +Maximum stress : 2.6839689983E+04 (GPa) +Pressure : 2.6426273660E+04 (GPa) +MD step time : 0.028 (sec) +==================================================================== + Energy and force calculation (MLFF #900) +==================================================================== +Free energy per atom : -6.5217286894E+01 (Ha/atom) +Total free energy : -4.1739063612E+03 (Ha) +RMS force : 4.2615270997E+00 (Ha/Bohr) +Maximum force : 1.2369984265E+01 (Ha/Bohr) +Pressure : 2.6415220271E+04 (GPa) +Maximum stress : 2.6808704041E+04 (GPa) +Pressure : 2.6415210585E+04 (GPa) +MD step time : 0.031 (sec) +==================================================================== + Energy and force calculation (MLFF #901) +==================================================================== +Free energy per atom : -6.5198792548E+01 (Ha/atom) +Total free energy : -4.1727227231E+03 (Ha) +RMS force : 4.3400597144E+00 (Ha/Bohr) +Maximum force : 1.2555067711E+01 (Ha/Bohr) +Pressure : 2.6396156784E+04 (GPa) +Maximum stress : 2.6772008955E+04 (GPa) +Pressure : 2.6396147105E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #902) +==================================================================== +Free energy per atom : -6.5177189889E+01 (Ha/atom) +Total free energy : -4.1713401529E+03 (Ha) +RMS force : 4.4220891367E+00 (Ha/Bohr) +Maximum force : 1.2615690436E+01 (Ha/Bohr) +Pressure : 2.6366899583E+04 (GPa) +Maximum stress : 2.6731685271E+04 (GPa) +Pressure : 2.6366889915E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #903) +==================================================================== +Free energy per atom : -6.5152873450E+01 (Ha/atom) +Total free energy : -4.1697839008E+03 (Ha) +RMS force : 4.5039017526E+00 (Ha/Bohr) +Maximum force : 1.2557963801E+01 (Ha/Bohr) +Pressure : 2.6324688339E+04 (GPa) +Maximum stress : 2.6682694090E+04 (GPa) +Pressure : 2.6324678686E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #904) +==================================================================== +Free energy per atom : -6.5126356211E+01 (Ha/atom) +Total free energy : -4.1680867975E+03 (Ha) +RMS force : 4.5824161193E+00 (Ha/Bohr) +Maximum force : 1.2392344279E+01 (Ha/Bohr) +Pressure : 2.6268394840E+04 (GPa) +Maximum stress : 2.6627620646E+04 (GPa) +Pressure : 2.6268385208E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #905) +==================================================================== +Free energy per atom : -6.5098246828E+01 (Ha/atom) +Total free energy : -4.1662877970E+03 (Ha) +RMS force : 4.6550659619E+00 (Ha/Bohr) +Maximum force : 1.3219468962E+01 (Ha/Bohr) +Pressure : 2.6201852799E+04 (GPa) +Maximum stress : 2.6567690356E+04 (GPa) +Pressure : 2.6201843192E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #906) +==================================================================== +Free energy per atom : -6.5069253881E+01 (Ha/atom) +Total free energy : -4.1644322484E+03 (Ha) +RMS force : 4.7195654266E+00 (Ha/Bohr) +Maximum force : 1.3905590720E+01 (Ha/Bohr) +Pressure : 2.6124969861E+04 (GPa) +Maximum stress : 2.6502311841E+04 (GPa) +Pressure : 2.6124960282E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #907) +==================================================================== +Free energy per atom : -6.5040145548E+01 (Ha/atom) +Total free energy : -4.1625693151E+03 (Ha) +RMS force : 4.7742367335E+00 (Ha/Bohr) +Maximum force : 1.4370788059E+01 (Ha/Bohr) +Pressure : 2.6035288049E+04 (GPa) +Maximum stress : 2.6426221549E+04 (GPa) +Pressure : 2.6035278503E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #908) +==================================================================== +Free energy per atom : -6.5011661883E+01 (Ha/atom) +Total free energy : -4.1607463605E+03 (Ha) +RMS force : 4.8182348984E+00 (Ha/Bohr) +Maximum force : 1.4605027634E+01 (Ha/Bohr) +Pressure : 2.5934705861E+04 (GPa) +Maximum stress : 2.6341688410E+04 (GPa) +Pressure : 2.5934696352E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #909) +==================================================================== +Free energy per atom : -6.4984487570E+01 (Ha/atom) +Total free energy : -4.1590072044E+03 (Ha) +RMS force : 4.8520301560E+00 (Ha/Bohr) +Maximum force : 1.4614059939E+01 (Ha/Bohr) +Pressure : 2.5829152729E+04 (GPa) +Maximum stress : 2.6253209320E+04 (GPa) +Pressure : 2.5829143258E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #910) +==================================================================== +Free energy per atom : -6.4959244395E+01 (Ha/atom) +Total free energy : -4.1573916413E+03 (Ha) +RMS force : 4.8828425957E+00 (Ha/Bohr) +Maximum force : 1.4415912550E+01 (Ha/Bohr) +Pressure : 2.5721469491E+04 (GPa) +Maximum stress : 2.6163947333E+04 (GPa) +Pressure : 2.5721460059E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #911) +==================================================================== +Free energy per atom : -6.4936473133E+01 (Ha/atom) +Total free energy : -4.1559342805E+03 (Ha) +RMS force : 4.9057484257E+00 (Ha/Bohr) +Maximum force : 1.4041912290E+01 (Ha/Bohr) +Pressure : 2.5616843421E+04 (GPa) +Maximum stress : 2.6072678699E+04 (GPa) +Pressure : 2.5616834028E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #912) +==================================================================== +Free energy per atom : -6.4916599397E+01 (Ha/atom) +Total free energy : -4.1546623614E+03 (Ha) +RMS force : 4.9187423786E+00 (Ha/Bohr) +Maximum force : 1.4163874751E+01 (Ha/Bohr) +Pressure : 2.5517896280E+04 (GPa) +Maximum stress : 2.5982811979E+04 (GPa) +Pressure : 2.5517886923E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #913) +==================================================================== +Free energy per atom : -6.4899943760E+01 (Ha/atom) +Total free energy : -4.1535964006E+03 (Ha) +RMS force : 4.9239794048E+00 (Ha/Bohr) +Maximum force : 1.4644097592E+01 (Ha/Bohr) +Pressure : 2.5430901741E+04 (GPa) +Maximum stress : 2.5902580871E+04 (GPa) +Pressure : 2.5430892416E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #914) +==================================================================== +Free energy per atom : -6.4886714423E+01 (Ha/atom) +Total free energy : -4.1527497230E+03 (Ha) +RMS force : 4.9242153552E+00 (Ha/Bohr) +Maximum force : 1.5108394660E+01 (Ha/Bohr) +Pressure : 2.5358916960E+04 (GPa) +Maximum stress : 2.5834911621E+04 (GPa) +Pressure : 2.5358907661E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #915) +==================================================================== +Free energy per atom : -6.4877016367E+01 (Ha/atom) +Total free energy : -4.1521290475E+03 (Ha) +RMS force : 4.9233347553E+00 (Ha/Bohr) +Maximum force : 1.5536584025E+01 (Ha/Bohr) +Pressure : 2.5302982262E+04 (GPa) +Maximum stress : 2.5779676204E+04 (GPa) +Pressure : 2.5302972984E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #916) +==================================================================== +Free energy per atom : -6.4870845289E+01 (Ha/atom) +Total free energy : -4.1517340985E+03 (Ha) +RMS force : 4.9246656147E+00 (Ha/Bohr) +Maximum force : 1.5904138785E+01 (Ha/Bohr) +Pressure : 2.5263847881E+04 (GPa) +Maximum stress : 2.5739439951E+04 (GPa) +Pressure : 2.5263838618E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #917) +==================================================================== +Free energy per atom : -6.4868076320E+01 (Ha/atom) +Total free energy : -4.1515568844E+03 (Ha) +RMS force : 4.9294914053E+00 (Ha/Bohr) +Maximum force : 1.6186290005E+01 (Ha/Bohr) +Pressure : 2.5239836474E+04 (GPa) +Maximum stress : 2.5712951447E+04 (GPa) +Pressure : 2.5239827219E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #918) +==================================================================== +Free energy per atom : -6.4868458745E+01 (Ha/atom) +Total free energy : -4.1515813597E+03 (Ha) +RMS force : 4.9457869312E+00 (Ha/Bohr) +Maximum force : 1.6357270110E+01 (Ha/Bohr) +Pressure : 2.5231067902E+04 (GPa) +Maximum stress : 2.5702244561E+04 (GPa) +Pressure : 2.5231058651E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #919) +==================================================================== +Free energy per atom : -6.4871638260E+01 (Ha/atom) +Total free energy : -4.1517848486E+03 (Ha) +RMS force : 4.9628358036E+00 (Ha/Bohr) +Maximum force : 1.6387405912E+01 (Ha/Bohr) +Pressure : 2.5237814235E+04 (GPa) +Maximum stress : 2.5707934856E+04 (GPa) +Pressure : 2.5237804981E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #920) +==================================================================== +Free energy per atom : -6.4877158206E+01 (Ha/atom) +Total free energy : -4.1521381252E+03 (Ha) +RMS force : 4.9763332882E+00 (Ha/Bohr) +Maximum force : 1.6260279728E+01 (Ha/Bohr) +Pressure : 2.5260902754E+04 (GPa) +Maximum stress : 2.5729702971E+04 (GPa) +Pressure : 2.5260893491E+04 (GPa) +MD step time : 0.030 (sec) +==================================================================== + Energy and force calculation (MLFF #921) +==================================================================== +Free energy per atom : -6.4884443260E+01 (Ha/atom) +Total free energy : -4.1526043686E+03 (Ha) +RMS force : 4.9842396618E+00 (Ha/Bohr) +Maximum force : 1.5962692221E+01 (Ha/Bohr) +Pressure : 2.5297905988E+04 (GPa) +Maximum stress : 2.5766508029E+04 (GPa) +Pressure : 2.5297896712E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #922) +==================================================================== +Free energy per atom : -6.4892835267E+01 (Ha/atom) +Total free energy : -4.1531414571E+03 (Ha) +RMS force : 4.9858328620E+00 (Ha/Bohr) +Maximum force : 1.5488166818E+01 (Ha/Bohr) +Pressure : 2.5343592881E+04 (GPa) +Maximum stress : 2.5810929006E+04 (GPa) +Pressure : 2.5343583588E+04 (GPa) +MD step time : 0.028 (sec) +==================================================================== + Energy and force calculation (MLFF #923) +==================================================================== +Free energy per atom : -6.4901626382E+01 (Ha/atom) +Total free energy : -4.1537040885E+03 (Ha) +RMS force : 4.9808287856E+00 (Ha/Bohr) +Maximum force : 1.4839088480E+01 (Ha/Bohr) +Pressure : 2.5395299586E+04 (GPa) +Maximum stress : 2.5858622124E+04 (GPa) +Pressure : 2.5395290274E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #924) +==================================================================== +Free energy per atom : -6.4910118113E+01 (Ha/atom) +Total free energy : -4.1542475592E+03 (Ha) +RMS force : 4.9699409876E+00 (Ha/Bohr) +Maximum force : 1.4029008897E+01 (Ha/Bohr) +Pressure : 2.5448358749E+04 (GPa) +Maximum stress : 2.5903969206E+04 (GPa) +Pressure : 2.5448349418E+04 (GPa) +MD step time : 0.028 (sec) +==================================================================== + Energy and force calculation (MLFF #925) +==================================================================== +Free energy per atom : -6.4917647610E+01 (Ha/atom) +Total free energy : -4.1547294471E+03 (Ha) +RMS force : 4.9548805969E+00 (Ha/Bohr) +Maximum force : 1.3081445577E+01 (Ha/Bohr) +Pressure : 2.5498545083E+04 (GPa) +Maximum stress : 2.5944763791E+04 (GPa) +Pressure : 2.5498535733E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #926) +==================================================================== +Free energy per atom : -6.4923610212E+01 (Ha/atom) +Total free energy : -4.1551110536E+03 (Ha) +RMS force : 4.9373438892E+00 (Ha/Bohr) +Maximum force : 1.2022627926E+01 (Ha/Bohr) +Pressure : 2.5540432163E+04 (GPa) +Maximum stress : 2.5977569438E+04 (GPa) +Pressure : 2.5540422798E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #927) +==================================================================== +Free energy per atom : -6.4927481664E+01 (Ha/atom) +Total free energy : -4.1553588265E+03 (Ha) +RMS force : 4.9197854078E+00 (Ha/Bohr) +Maximum force : 1.1849568832E+01 (Ha/Bohr) +Pressure : 2.5571390681E+04 (GPa) +Maximum stress : 2.5996138601E+04 (GPa) +Pressure : 2.5571381305E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #928) +==================================================================== +Free energy per atom : -6.4928895415E+01 (Ha/atom) +Total free energy : -4.1554493066E+03 (Ha) +RMS force : 4.9053498809E+00 (Ha/Bohr) +Maximum force : 1.1839123361E+01 (Ha/Bohr) +Pressure : 2.5589278808E+04 (GPa) +Maximum stress : 2.5998708440E+04 (GPa) +Pressure : 2.5589269425E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #929) +==================================================================== +Free energy per atom : -6.4927669931E+01 (Ha/atom) +Total free energy : -4.1553708756E+03 (Ha) +RMS force : 4.8978454802E+00 (Ha/Bohr) +Maximum force : 1.1755813435E+01 (Ha/Bohr) +Pressure : 2.5593179614E+04 (GPa) +Maximum stress : 2.5983743184E+04 (GPa) +Pressure : 2.5593170230E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #930) +==================================================================== +Free energy per atom : -6.4923810625E+01 (Ha/atom) +Total free energy : -4.1551238800E+03 (Ha) +RMS force : 4.9006045455E+00 (Ha/Bohr) +Maximum force : 1.1601138236E+01 (Ha/Bohr) +Pressure : 2.5578194993E+04 (GPa) +Maximum stress : 2.5945276269E+04 (GPa) +Pressure : 2.5578185614E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #931) +==================================================================== +Free energy per atom : -6.4917477955E+01 (Ha/atom) +Total free energy : -4.1547185891E+03 (Ha) +RMS force : 4.9157902507E+00 (Ha/Bohr) +Maximum force : 1.1378149272E+01 (Ha/Bohr) +Pressure : 2.5547880702E+04 (GPa) +Maximum stress : 2.5888390911E+04 (GPa) +Pressure : 2.5547871334E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #932) +==================================================================== +Free energy per atom : -6.4908989439E+01 (Ha/atom) +Total free energy : -4.1541753241E+03 (Ha) +RMS force : 4.9434510424E+00 (Ha/Bohr) +Maximum force : 1.1883183776E+01 (Ha/Bohr) +Pressure : 2.5504014697E+04 (GPa) +Maximum stress : 2.5814291363E+04 (GPa) +Pressure : 2.5504005346E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #933) +==================================================================== +Free energy per atom : -6.4898797172E+01 (Ha/atom) +Total free energy : -4.1535230190E+03 (Ha) +RMS force : 4.9807999403E+00 (Ha/Bohr) +Maximum force : 1.2598308097E+01 (Ha/Bohr) +Pressure : 2.5452849894E+04 (GPa) +Maximum stress : 2.5730003903E+04 (GPa) +Pressure : 2.5452840561E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #934) +==================================================================== +Free energy per atom : -6.4887407108E+01 (Ha/atom) +Total free energy : -4.1527940549E+03 (Ha) +RMS force : 5.0204040733E+00 (Ha/Bohr) +Maximum force : 1.3252448060E+01 (Ha/Bohr) +Pressure : 2.5398446847E+04 (GPa) +Maximum stress : 2.5640279086E+04 (GPa) +Pressure : 2.5398437534E+04 (GPa) +MD step time : 0.038 (sec) +==================================================================== + Energy and force calculation (MLFF #935) +==================================================================== +Free energy per atom : -6.4875387928E+01 (Ha/atom) +Total free energy : -4.1520248274E+03 (Ha) +RMS force : 5.0592105063E+00 (Ha/Bohr) +Maximum force : 1.3949843037E+01 (Ha/Bohr) +Pressure : 2.5340407609E+04 (GPa) +Maximum stress : 2.5542228181E+04 (GPa) +Pressure : 2.5340398318E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #936) +==================================================================== +Free energy per atom : -6.4863321271E+01 (Ha/atom) +Total free energy : -4.1512525613E+03 (Ha) +RMS force : 5.0971904829E+00 (Ha/Bohr) +Maximum force : 1.4644471866E+01 (Ha/Bohr) +Pressure : 2.5279763123E+04 (GPa) +Maximum stress : 2.5440846623E+04 (GPa) +Pressure : 2.5279753854E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #937) +==================================================================== +Free energy per atom : -6.4851800270E+01 (Ha/atom) +Total free energy : -4.1505152173E+03 (Ha) +RMS force : 5.1342929804E+00 (Ha/Bohr) +Maximum force : 1.5389499624E+01 (Ha/Bohr) +Pressure : 2.5223644232E+04 (GPa) +Maximum stress : 2.5344769111E+04 (GPa) +Pressure : 2.5223634984E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #938) +==================================================================== +Free energy per atom : -6.4841380093E+01 (Ha/atom) +Total free energy : -4.1498483260E+03 (Ha) +RMS force : 5.1710658418E+00 (Ha/Bohr) +Maximum force : 1.6106360789E+01 (Ha/Bohr) +Pressure : 2.5172668394E+04 (GPa) +Maximum stress : 2.5365974249E+04 (GPa) +Pressure : 2.5172659164E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #939) +==================================================================== +Free energy per atom : -6.4832571834E+01 (Ha/atom) +Total free energy : -4.1492845974E+03 (Ha) +RMS force : 5.2088328016E+00 (Ha/Bohr) +Maximum force : 1.6738063452E+01 (Ha/Bohr) +Pressure : 2.5129758639E+04 (GPa) +Maximum stress : 2.5404634429E+04 (GPa) +Pressure : 2.5129749424E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #940) +==================================================================== +Free energy per atom : -6.4825844267E+01 (Ha/atom) +Total free energy : -4.1488540331E+03 (Ha) +RMS force : 5.2477087989E+00 (Ha/Bohr) +Maximum force : 1.7277697317E+01 (Ha/Bohr) +Pressure : 2.5096511413E+04 (GPa) +Maximum stress : 2.5445271397E+04 (GPa) +Pressure : 2.5096502210E+04 (GPa) +MD step time : 0.028 (sec) +==================================================================== + Energy and force calculation (MLFF #941) +==================================================================== +Free energy per atom : -6.4821607536E+01 (Ha/atom) +Total free energy : -4.1485828823E+03 (Ha) +RMS force : 5.2872593779E+00 (Ha/Bohr) +Maximum force : 1.7716248164E+01 (Ha/Bohr) +Pressure : 2.5072845103E+04 (GPa) +Maximum stress : 2.5484831636E+04 (GPa) +Pressure : 2.5072835910E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #942) +==================================================================== +Free energy per atom : -6.4820233299E+01 (Ha/atom) +Total free energy : -4.1484949312E+03 (Ha) +RMS force : 5.3262778920E+00 (Ha/Bohr) +Maximum force : 1.8043235283E+01 (Ha/Bohr) +Pressure : 2.5059781759E+04 (GPa) +Maximum stress : 2.5523655262E+04 (GPa) +Pressure : 2.5059772570E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #943) +==================================================================== +Free energy per atom : -6.4822036319E+01 (Ha/atom) +Total free energy : -4.1486103244E+03 (Ha) +RMS force : 5.3630917402E+00 (Ha/Bohr) +Maximum force : 1.8252785730E+01 (Ha/Bohr) +Pressure : 2.5058129363E+04 (GPa) +Maximum stress : 2.5562996612E+04 (GPa) +Pressure : 2.5058120175E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #944) +==================================================================== +Free energy per atom : -6.4827254140E+01 (Ha/atom) +Total free energy : -4.1489442650E+03 (Ha) +RMS force : 5.3958758866E+00 (Ha/Bohr) +Maximum force : 1.8337450311E+01 (Ha/Bohr) +Pressure : 2.5070973149E+04 (GPa) +Maximum stress : 2.5604350777E+04 (GPa) +Pressure : 2.5070963956E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #945) +==================================================================== +Free energy per atom : -6.4836014003E+01 (Ha/atom) +Total free energy : -4.1495048962E+03 (Ha) +RMS force : 5.4228551589E+00 (Ha/Bohr) +Maximum force : 1.8288345552E+01 (Ha/Bohr) +Pressure : 2.5095910839E+04 (GPa) +Maximum stress : 2.5648632606E+04 (GPa) +Pressure : 2.5095901637E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #946) +==================================================================== +Free energy per atom : -6.4848354724E+01 (Ha/atom) +Total free energy : -4.1502947024E+03 (Ha) +RMS force : 5.4384890432E+00 (Ha/Bohr) +Maximum force : 1.8094511582E+01 (Ha/Bohr) +Pressure : 2.5135234205E+04 (GPa) +Maximum stress : 2.5699399268E+04 (GPa) +Pressure : 2.5135224988E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #947) +==================================================================== +Free energy per atom : -6.4864216855E+01 (Ha/atom) +Total free energy : -4.1513098787E+03 (Ha) +RMS force : 5.4387829927E+00 (Ha/Bohr) +Maximum force : 1.7748973961E+01 (Ha/Bohr) +Pressure : 2.5187476993E+04 (GPa) +Maximum stress : 2.5753966233E+04 (GPa) +Pressure : 2.5187467757E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #948) +==================================================================== +Free energy per atom : -6.4883422156E+01 (Ha/atom) +Total free energy : -4.1525390180E+03 (Ha) +RMS force : 5.4210585530E+00 (Ha/Bohr) +Maximum force : 1.7248326756E+01 (Ha/Bohr) +Pressure : 2.5250168154E+04 (GPa) +Maximum stress : 2.5808292960E+04 (GPa) +Pressure : 2.5250158896E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #949) +==================================================================== +Free energy per atom : -6.4905698888E+01 (Ha/atom) +Total free energy : -4.1539647289E+03 (Ha) +RMS force : 5.3841888404E+00 (Ha/Bohr) +Maximum force : 1.6580698863E+01 (Ha/Bohr) +Pressure : 2.5322315979E+04 (GPa) +Maximum stress : 2.5867611544E+04 (GPa) +Pressure : 2.5322306694E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #950) +==================================================================== +Free energy per atom : -6.4930626149E+01 (Ha/atom) +Total free energy : -4.1555600736E+03 (Ha) +RMS force : 5.3275654094E+00 (Ha/Bohr) +Maximum force : 1.5750700375E+01 (Ha/Bohr) +Pressure : 2.5403607661E+04 (GPa) +Maximum stress : 2.5932252259E+04 (GPa) +Pressure : 2.5403598346E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #951) +==================================================================== +Free energy per atom : -6.4957686309E+01 (Ha/atom) +Total free energy : -4.1572919238E+03 (Ha) +RMS force : 5.2510831378E+00 (Ha/Bohr) +Maximum force : 1.4767128712E+01 (Ha/Bohr) +Pressure : 2.5488849204E+04 (GPa) +Maximum stress : 2.5998266817E+04 (GPa) +Pressure : 2.5488839858E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #952) +==================================================================== +Free energy per atom : -6.4986279097E+01 (Ha/atom) +Total free energy : -4.1591218622E+03 (Ha) +RMS force : 5.1564653656E+00 (Ha/Bohr) +Maximum force : 1.3651861855E+01 (Ha/Bohr) +Pressure : 2.5582157274E+04 (GPa) +Maximum stress : 2.6071702792E+04 (GPa) +Pressure : 2.5582147894E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #953) +==================================================================== +Free energy per atom : -6.5015777498E+01 (Ha/atom) +Total free energy : -4.1610097599E+03 (Ha) +RMS force : 5.0463020518E+00 (Ha/Bohr) +Maximum force : 1.3096655154E+01 (Ha/Bohr) +Pressure : 2.5679796812E+04 (GPa) +Maximum stress : 2.6151947579E+04 (GPa) +Pressure : 2.5679787396E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #954) +==================================================================== +Free energy per atom : -6.5045525047E+01 (Ha/atom) +Total free energy : -4.1629136030E+03 (Ha) +RMS force : 4.9237911026E+00 (Ha/Bohr) +Maximum force : 1.2578788019E+01 (Ha/Bohr) +Pressure : 2.5776407104E+04 (GPa) +Maximum stress : 2.6234921238E+04 (GPa) +Pressure : 2.5776397652E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #955) +==================================================================== +Free energy per atom : -6.5074854612E+01 (Ha/atom) +Total free energy : -4.1647906952E+03 (Ha) +RMS force : 4.7930548639E+00 (Ha/Bohr) +Maximum force : 1.1977954069E+01 (Ha/Bohr) +Pressure : 2.5871754724E+04 (GPa) +Maximum stress : 2.6321303481E+04 (GPa) +Pressure : 2.5871745238E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #956) +==================================================================== +Free energy per atom : -6.5103155354E+01 (Ha/atom) +Total free energy : -4.1666019426E+03 (Ha) +RMS force : 4.6581051716E+00 (Ha/Bohr) +Maximum force : 1.1299602225E+01 (Ha/Bohr) +Pressure : 2.5963294441E+04 (GPa) +Maximum stress : 2.6409268648E+04 (GPa) +Pressure : 2.5963284921E+04 (GPa) +MD step time : 0.028 (sec) +==================================================================== + Energy and force calculation (MLFF #957) +==================================================================== +Free energy per atom : -6.5129894121E+01 (Ha/atom) +Total free energy : -4.1683132238E+03 (Ha) +RMS force : 4.5281001170E+00 (Ha/Bohr) +Maximum force : 1.0553378176E+01 (Ha/Bohr) +Pressure : 2.6048897403E+04 (GPa) +Maximum stress : 2.6495968325E+04 (GPa) +Pressure : 2.6048887851E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #958) +==================================================================== +Free energy per atom : -6.5154666972E+01 (Ha/atom) +Total free energy : -4.1698986862E+03 (Ha) +RMS force : 4.4106858288E+00 (Ha/Bohr) +Maximum force : 1.0343067457E+01 (Ha/Bohr) +Pressure : 2.6127527128E+04 (GPa) +Maximum stress : 2.6578193987E+04 (GPa) +Pressure : 2.6127517548E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #959) +==================================================================== +Free energy per atom : -6.5177181130E+01 (Ha/atom) +Total free energy : -4.1713395923E+03 (Ha) +RMS force : 4.3007604195E+00 (Ha/Bohr) +Maximum force : 1.0499305408E+01 (Ha/Bohr) +Pressure : 2.6197075948E+04 (GPa) +Maximum stress : 2.6654127879E+04 (GPa) +Pressure : 2.6197066343E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #960) +==================================================================== +Free energy per atom : -6.5197264948E+01 (Ha/atom) +Total free energy : -4.1726249567E+03 (Ha) +RMS force : 4.1963417348E+00 (Ha/Bohr) +Maximum force : 1.0576048856E+01 (Ha/Bohr) +Pressure : 2.6256047101E+04 (GPa) +Maximum stress : 2.6716412557E+04 (GPa) +Pressure : 2.6256037473E+04 (GPa) +MD step time : 0.029 (sec) +==================================================================== + Energy and force calculation (MLFF #961) +==================================================================== +Free energy per atom : -6.5214887302E+01 (Ha/atom) +Total free energy : -4.1737527873E+03 (Ha) +RMS force : 4.0982800569E+00 (Ha/Bohr) +Maximum force : 1.0575698973E+01 (Ha/Bohr) +Pressure : 2.6303634844E+04 (GPa) +Maximum stress : 2.6763558798E+04 (GPa) +Pressure : 2.6303625199E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #962) +==================================================================== +Free energy per atom : -6.5230086384E+01 (Ha/atom) +Total free energy : -4.1747255286E+03 (Ha) +RMS force : 4.0097139065E+00 (Ha/Bohr) +Maximum force : 1.0501714915E+01 (Ha/Bohr) +Pressure : 2.6340020579E+04 (GPa) +Maximum stress : 2.6798477733E+04 (GPa) +Pressure : 2.6340010921E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #963) +==================================================================== +Free energy per atom : -6.5243004991E+01 (Ha/atom) +Total free energy : -4.1755523194E+03 (Ha) +RMS force : 3.9338111802E+00 (Ha/Bohr) +Maximum force : 1.0414864001E+01 (Ha/Bohr) +Pressure : 2.6369502354E+04 (GPa) +Maximum stress : 2.6823992594E+04 (GPa) +Pressure : 2.6369492685E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #964) +==================================================================== +Free energy per atom : -6.5253873024E+01 (Ha/atom) +Total free energy : -4.1762478736E+03 (Ha) +RMS force : 3.8724046839E+00 (Ha/Bohr) +Maximum force : 1.0883577779E+01 (Ha/Bohr) +Pressure : 2.6393895529E+04 (GPa) +Maximum stress : 2.6843009503E+04 (GPa) +Pressure : 2.6393885851E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #965) +==================================================================== +Free energy per atom : -6.5262983197E+01 (Ha/atom) +Total free energy : -4.1768309246E+03 (Ha) +RMS force : 3.8253855492E+00 (Ha/Bohr) +Maximum force : 1.1328834293E+01 (Ha/Bohr) +Pressure : 2.6416885355E+04 (GPa) +Maximum stress : 2.6858517157E+04 (GPa) +Pressure : 2.6416875668E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #966) +==================================================================== +Free energy per atom : -6.5270643262E+01 (Ha/atom) +Total free energy : -4.1773211688E+03 (Ha) +RMS force : 3.7924027585E+00 (Ha/Bohr) +Maximum force : 1.1746534639E+01 (Ha/Bohr) +Pressure : 2.6437688300E+04 (GPa) +Maximum stress : 2.6872183435E+04 (GPa) +Pressure : 2.6437678606E+04 (GPa) +MD step time : 0.036 (sec) +==================================================================== + Energy and force calculation (MLFF #967) +==================================================================== +Free energy per atom : -6.5277179890E+01 (Ha/atom) +Total free energy : -4.1777395130E+03 (Ha) +RMS force : 3.7730876035E+00 (Ha/Bohr) +Maximum force : 1.2129938870E+01 (Ha/Bohr) +Pressure : 2.6455579537E+04 (GPa) +Maximum stress : 2.6880029764E+04 (GPa) +Pressure : 2.6455569836E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #968) +==================================================================== +Free energy per atom : -6.5282912310E+01 (Ha/atom) +Total free energy : -4.1781063879E+03 (Ha) +RMS force : 3.7658414516E+00 (Ha/Bohr) +Maximum force : 1.2479235609E+01 (Ha/Bohr) +Pressure : 2.6469504344E+04 (GPa) +Maximum stress : 2.6883986234E+04 (GPa) +Pressure : 2.6469494638E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #969) +==================================================================== +Free energy per atom : -6.5288098651E+01 (Ha/atom) +Total free energy : -4.1784383137E+03 (Ha) +RMS force : 3.7674321981E+00 (Ha/Bohr) +Maximum force : 1.2787959918E+01 (Ha/Bohr) +Pressure : 2.6486065400E+04 (GPa) +Maximum stress : 2.6890462364E+04 (GPa) +Pressure : 2.6486055689E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #970) +==================================================================== +Free energy per atom : -6.5292955448E+01 (Ha/atom) +Total free energy : -4.1787491487E+03 (Ha) +RMS force : 3.7751891102E+00 (Ha/Bohr) +Maximum force : 1.3052430887E+01 (Ha/Bohr) +Pressure : 2.6507116700E+04 (GPa) +Maximum stress : 2.6904478382E+04 (GPa) +Pressure : 2.6507106980E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #971) +==================================================================== +Free energy per atom : -6.5297673338E+01 (Ha/atom) +Total free energy : -4.1790510936E+03 (Ha) +RMS force : 3.7866465807E+00 (Ha/Bohr) +Maximum force : 1.3269658975E+01 (Ha/Bohr) +Pressure : 2.6531485915E+04 (GPa) +Maximum stress : 2.6923197473E+04 (GPa) +Pressure : 2.6531476187E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #972) +==================================================================== +Free energy per atom : -6.5302388279E+01 (Ha/atom) +Total free energy : -4.1793528499E+03 (Ha) +RMS force : 3.7999985757E+00 (Ha/Bohr) +Maximum force : 1.3432069803E+01 (Ha/Bohr) +Pressure : 2.6559111749E+04 (GPa) +Maximum stress : 2.6943508200E+04 (GPa) +Pressure : 2.6559102011E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #973) +==================================================================== +Free energy per atom : -6.5307190401E+01 (Ha/atom) +Total free energy : -4.1796601856E+03 (Ha) +RMS force : 3.8144661928E+00 (Ha/Bohr) +Maximum force : 1.3534465330E+01 (Ha/Bohr) +Pressure : 2.6591471024E+04 (GPa) +Maximum stress : 2.6968536333E+04 (GPa) +Pressure : 2.6591461274E+04 (GPa) +MD step time : 0.050 (sec) +==================================================================== + Energy and force calculation (MLFF #974) +==================================================================== +Free energy per atom : -6.5312139459E+01 (Ha/atom) +Total free energy : -4.1799769254E+03 (Ha) +RMS force : 3.8295929132E+00 (Ha/Bohr) +Maximum force : 1.3571409360E+01 (Ha/Bohr) +Pressure : 2.6624843456E+04 (GPa) +Maximum stress : 2.6993067954E+04 (GPa) +Pressure : 2.6624833694E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #975) +==================================================================== +Free energy per atom : -6.5317283239E+01 (Ha/atom) +Total free energy : -4.1803061273E+03 (Ha) +RMS force : 3.8443030927E+00 (Ha/Bohr) +Maximum force : 1.3537560327E+01 (Ha/Bohr) +Pressure : 2.6660156698E+04 (GPa) +Maximum stress : 2.7016905407E+04 (GPa) +Pressure : 2.6660146922E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #976) +==================================================================== +Free energy per atom : -6.5322654455E+01 (Ha/atom) +Total free energy : -4.1806498851E+03 (Ha) +RMS force : 3.8577260371E+00 (Ha/Bohr) +Maximum force : 1.3425482738E+01 (Ha/Bohr) +Pressure : 2.6698687800E+04 (GPa) +Maximum stress : 2.7038382021E+04 (GPa) +Pressure : 2.6698678010E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #977) +==================================================================== +Free energy per atom : -6.5328255150E+01 (Ha/atom) +Total free energy : -4.1810083296E+03 (Ha) +RMS force : 3.8688495972E+00 (Ha/Bohr) +Maximum force : 1.3229626723E+01 (Ha/Bohr) +Pressure : 2.6740240744E+04 (GPa) +Maximum stress : 2.7057020820E+04 (GPa) +Pressure : 2.6740230939E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #978) +==================================================================== +Free energy per atom : -6.5334062557E+01 (Ha/atom) +Total free energy : -4.1813800036E+03 (Ha) +RMS force : 3.8770048708E+00 (Ha/Bohr) +Maximum force : 1.2945372668E+01 (Ha/Bohr) +Pressure : 2.6786225524E+04 (GPa) +Maximum stress : 2.7071921765E+04 (GPa) +Pressure : 2.6786215702E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #979) +==================================================================== +Free energy per atom : -6.5340038194E+01 (Ha/atom) +Total free energy : -4.1817624444E+03 (Ha) +RMS force : 3.8812348215E+00 (Ha/Bohr) +Maximum force : 1.2570262566E+01 (Ha/Bohr) +Pressure : 2.6832596200E+04 (GPa) +Maximum stress : 2.7078348038E+04 (GPa) +Pressure : 2.6832586362E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #980) +==================================================================== +Free energy per atom : -6.5346131978E+01 (Ha/atom) +Total free energy : -4.1821524466E+03 (Ha) +RMS force : 3.8816214512E+00 (Ha/Bohr) +Maximum force : 1.2103664058E+01 (Ha/Bohr) +Pressure : 2.6875437859E+04 (GPa) +Maximum stress : 2.7074388363E+04 (GPa) +Pressure : 2.6875428004E+04 (GPa) +MD step time : 0.028 (sec) +==================================================================== + Energy and force calculation (MLFF #981) +==================================================================== +Free energy per atom : -6.5352300832E+01 (Ha/atom) +Total free energy : -4.1825472532E+03 (Ha) +RMS force : 3.8766252267E+00 (Ha/Bohr) +Maximum force : 1.1545674850E+01 (Ha/Bohr) +Pressure : 2.6913922442E+04 (GPa) +Maximum stress : 2.7159167974E+04 (GPa) +Pressure : 2.6913912574E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #982) +==================================================================== +Free energy per atom : -6.5358500945E+01 (Ha/atom) +Total free energy : -4.1829440605E+03 (Ha) +RMS force : 3.8650394734E+00 (Ha/Bohr) +Maximum force : 1.0903764917E+01 (Ha/Bohr) +Pressure : 2.6945618814E+04 (GPa) +Maximum stress : 2.7240718584E+04 (GPa) +Pressure : 2.6945608933E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #983) +==================================================================== +Free energy per atom : -6.5364680322E+01 (Ha/atom) +Total free energy : -4.1833395406E+03 (Ha) +RMS force : 3.8463538146E+00 (Ha/Bohr) +Maximum force : 1.0250680215E+01 (Ha/Bohr) +Pressure : 2.6970948970E+04 (GPa) +Maximum stress : 2.7314204485E+04 (GPa) +Pressure : 2.6970939080E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #984) +==================================================================== +Free energy per atom : -6.5370776151E+01 (Ha/atom) +Total free energy : -4.1837296737E+03 (Ha) +RMS force : 3.8201125456E+00 (Ha/Bohr) +Maximum force : 1.0057162438E+01 (Ha/Bohr) +Pressure : 2.6989756818E+04 (GPa) +Maximum stress : 2.7376780673E+04 (GPa) +Pressure : 2.6989746921E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #985) +==================================================================== +Free energy per atom : -6.5376727714E+01 (Ha/atom) +Total free energy : -4.1841105737E+03 (Ha) +RMS force : 3.7862187071E+00 (Ha/Bohr) +Maximum force : 9.7945531390E+00 (Ha/Bohr) +Pressure : 2.7002810991E+04 (GPa) +Maximum stress : 2.7431862206E+04 (GPa) +Pressure : 2.7002801089E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #986) +==================================================================== +Free energy per atom : -6.5382447502E+01 (Ha/atom) +Total free energy : -4.1844766402E+03 (Ha) +RMS force : 3.7456611958E+00 (Ha/Bohr) +Maximum force : 9.4743930291E+00 (Ha/Bohr) +Pressure : 2.7010795289E+04 (GPa) +Maximum stress : 2.7477960043E+04 (GPa) +Pressure : 2.7010785385E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #987) +==================================================================== +Free energy per atom : -6.5387841634E+01 (Ha/atom) +Total free energy : -4.1848218646E+03 (Ha) +RMS force : 3.6990016375E+00 (Ha/Bohr) +Maximum force : 9.1198244384E+00 (Ha/Bohr) +Pressure : 2.7020085837E+04 (GPa) +Maximum stress : 2.7519393008E+04 (GPa) +Pressure : 2.7020075929E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #988) +==================================================================== +Free energy per atom : -6.5392823838E+01 (Ha/atom) +Total free energy : -4.1851407256E+03 (Ha) +RMS force : 3.6466953246E+00 (Ha/Bohr) +Maximum force : 9.5047023233E+00 (Ha/Bohr) +Pressure : 2.7027885116E+04 (GPa) +Maximum stress : 2.7551853888E+04 (GPa) +Pressure : 2.7027875205E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #989) +==================================================================== +Free energy per atom : -6.5397344532E+01 (Ha/atom) +Total free energy : -4.1854300500E+03 (Ha) +RMS force : 3.5892748051E+00 (Ha/Bohr) +Maximum force : 9.8902640400E+00 (Ha/Bohr) +Pressure : 2.7033272563E+04 (GPa) +Maximum stress : 2.7573870004E+04 (GPa) +Pressure : 2.7033262651E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #990) +==================================================================== +Free energy per atom : -6.5401330718E+01 (Ha/atom) +Total free energy : -4.1856851659E+03 (Ha) +RMS force : 3.5283830395E+00 (Ha/Bohr) +Maximum force : 1.0215695913E+01 (Ha/Bohr) +Pressure : 2.7033087906E+04 (GPa) +Maximum stress : 2.7583368290E+04 (GPa) +Pressure : 2.7033077994E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #991) +==================================================================== +Free energy per atom : -6.5404708613E+01 (Ha/atom) +Total free energy : -4.1859013512E+03 (Ha) +RMS force : 3.4660296507E+00 (Ha/Bohr) +Maximum force : 1.0485479304E+01 (Ha/Bohr) +Pressure : 2.7031169127E+04 (GPa) +Maximum stress : 2.7583162796E+04 (GPa) +Pressure : 2.7031159216E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #992) +==================================================================== +Free energy per atom : -6.5407402277E+01 (Ha/atom) +Total free energy : -4.1860737457E+03 (Ha) +RMS force : 3.4044155850E+00 (Ha/Bohr) +Maximum force : 1.0703050554E+01 (Ha/Bohr) +Pressure : 2.7029814739E+04 (GPa) +Maximum stress : 2.7577714962E+04 (GPa) +Pressure : 2.7029804828E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #993) +==================================================================== +Free energy per atom : -6.5409372173E+01 (Ha/atom) +Total free energy : -4.1861998191E+03 (Ha) +RMS force : 3.3471846414E+00 (Ha/Bohr) +Maximum force : 1.0874204598E+01 (Ha/Bohr) +Pressure : 2.7028711133E+04 (GPa) +Maximum stress : 2.7566464522E+04 (GPa) +Pressure : 2.7028701222E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #994) +==================================================================== +Free energy per atom : -6.5410584350E+01 (Ha/atom) +Total free energy : -4.1862773984E+03 (Ha) +RMS force : 3.3004068269E+00 (Ha/Bohr) +Maximum force : 1.1004179822E+01 (Ha/Bohr) +Pressure : 2.7029509980E+04 (GPa) +Maximum stress : 2.7551510236E+04 (GPa) +Pressure : 2.7029500069E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #995) +==================================================================== +Free energy per atom : -6.5411007259E+01 (Ha/atom) +Total free energy : -4.1863044646E+03 (Ha) +RMS force : 3.2697567882E+00 (Ha/Bohr) +Maximum force : 1.1099378816E+01 (Ha/Bohr) +Pressure : 2.7031304748E+04 (GPa) +Maximum stress : 2.7530248090E+04 (GPa) +Pressure : 2.7031294836E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #996) +==================================================================== +Free energy per atom : -6.5410634503E+01 (Ha/atom) +Total free energy : -4.1862806082E+03 (Ha) +RMS force : 3.2534415517E+00 (Ha/Bohr) +Maximum force : 1.1165582574E+01 (Ha/Bohr) +Pressure : 2.7030702471E+04 (GPa) +Maximum stress : 2.7505152102E+04 (GPa) +Pressure : 2.7030692560E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #997) +==================================================================== +Free energy per atom : -6.5409463061E+01 (Ha/atom) +Total free energy : -4.1862056359E+03 (Ha) +RMS force : 3.2493880034E+00 (Ha/Bohr) +Maximum force : 1.1206026219E+01 (Ha/Bohr) +Pressure : 2.7031735246E+04 (GPa) +Maximum stress : 2.7481554162E+04 (GPa) +Pressure : 2.7031725334E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #998) +==================================================================== +Free energy per atom : -6.5407513780E+01 (Ha/atom) +Total free energy : -4.1860808819E+03 (Ha) +RMS force : 3.2604791351E+00 (Ha/Bohr) +Maximum force : 1.1224956364E+01 (Ha/Bohr) +Pressure : 2.7033139824E+04 (GPa) +Maximum stress : 2.7455634109E+04 (GPa) +Pressure : 2.7033129911E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #999) +==================================================================== +Free energy per atom : -6.5404833673E+01 (Ha/atom) +Total free energy : -4.1859093550E+03 (Ha) +RMS force : 3.2824138831E+00 (Ha/Bohr) +Maximum force : 1.1228274732E+01 (Ha/Bohr) +Pressure : 2.7034201619E+04 (GPa) +Maximum stress : 2.7427331867E+04 (GPa) +Pressure : 2.7034191706E+04 (GPa) +MD step time : 0.027 (sec) +==================================================================== + Energy and force calculation (MLFF #1000) +==================================================================== +Free energy per atom : -6.5401495983E+01 (Ha/atom) +Total free energy : -4.1856957429E+03 (Ha) +RMS force : 3.3122209354E+00 (Ha/Bohr) +Maximum force : 1.1211439676E+01 (Ha/Bohr) +Pressure : 2.7035437081E+04 (GPa) +Maximum stress : 2.7399144200E+04 (GPa) +Pressure : 2.7035427168E+04 (GPa) +MD step time : 0.029 (sec) +*************************************************************************** + Timing info +*************************************************************************** +Total walltime : 435.952 sec +___________________________________________________________________________ + +*************************************************************************** +* Material Physics & Mechanics Group, Georgia Tech * +* PI: Phanish Suryanarayana * +* List of contributors: See the documentation * +* Citation: See README.md or the documentation for details * +* Acknowledgements: U.S. DOE SC (DE-SC0019410), U.S. DOE NNSA (ASC) * +* {Preliminary developments: U.S. NSF (1333500,1663244,1553212)} * +*************************************************************************** + diff --git a/utils/mdanalysis/example/eta_t.png b/utils/mdanalysis/example/eta_t.png new file mode 100644 index 00000000..e300ab1f Binary files /dev/null and b/utils/mdanalysis/example/eta_t.png differ diff --git a/utils/mdanalysis/example/mdanalysis.py b/utils/mdanalysis/example/mdanalysis.py new file mode 100644 index 00000000..83247e37 --- /dev/null +++ b/utils/mdanalysis/example/mdanalysis.py @@ -0,0 +1,1254 @@ +import os +import re +import sys +import numpy as np +from scipy.signal import correlate +from scipy.spatial.distance import pdist, squareform +import matplotlib.pyplot as plt +from datetime import datetime +import time +import math + +class RunInfo: + def __init__(self): + self.cell = None + self.dt_step = None + self.nelem = None + self.natom = None + self.natom_elem = None + self.mass = None + self.ion_temp = None + self.volume = None + +class MDTrajInfo: + def __init__(self): + self.P_el = None + self.P_io = None + self.uen = None + self.ken = None + self.pos = None + self.velocity = None + self.stress_el = None + self.stress_io = None + +class ParamsClass: + def __init__(self): + self.system_name = None + self.n_folders = None + self.folder_path_sims = None + self.n_sims_folders = None + + self.n_equil = None + + self.pcf_flag = 0 + self.range_pcf = None + self.size_hist_pcf = None + + self.selfD_flag = 0 + self.selfD_block_len = None + + + self.interD_flag = 0 + self.interD_block_len = None + + + self.viscosity_flag = 0 + self.viscosity_block_len = None + + self.ien_flag = 1 + self.pres_flag = 0 + +def read_parameters(file_path='./input.params'): + with open(file_path,'r') as f_params: + f_params_content = [ line.strip() for line in f_params ] + + for line in f_params_content: + if re.findall('SYSTEM_NAME:', line) ==['SYSTEM_NAME:']: + system_name = line.split(':')[1].split()[0] + break + + for line in f_params_content: + if re.findall('N_FOLDERS:', line) ==['N_FOLDERS:']: + n_folders = int(line.split(':')[1].split()[0]) + break + + for line in f_params_content: + if re.findall('FOLDER_PATH_SIMULATIONS:', line) ==['FOLDER_PATH_SIMULATIONS:']: + folder_path_sims = line.split(':')[1].split('#')[0].split() + break + + for line in f_params_content: + if re.findall('N_SIMULATIONS_FOLDER:', line) ==['N_SIMULATIONS_FOLDER:']: + n_sims_folders = line.split(':')[1].split('#')[0].split() + for i in range(len(n_sims_folders)): + n_sims_folders[i] = int(n_sims_folders[i]) + break + + for line in f_params_content: + if re.findall('N_EQUIL:', line) ==['N_EQUIL:']: + n_equil = int(line.split(':')[1].split()[0]) + break + + for line in f_params_content: + if re.findall('PCF_FLAG:', line) ==['PCF_FLAG:']: + pcf_flag = int(line.split(':')[1].split()[0]) + break + + + for line in f_params_content: + if re.findall('RANGE_PCF:', line) ==['RANGE_PCF:']: + range_pcf = float(line.split(':')[1].split()[0]) + break + + for line in f_params_content: + if re.findall('SIZE_HIST_PCF:', line) ==['SIZE_HIST_PCF:']: + size_hist_pcf = int(line.split(':')[1].split()[0]) + break + + for line in f_params_content: + if re.findall('SELF_DIFFUSION_FLAG:', line) ==['SELF_DIFFUSION_FLAG:']: + selfD_flag = int(line.split(':')[1].split()[0]) + break + + for line in f_params_content: + if re.findall('BLOCK_LENGTH_SELF_DIFFUSION:', line) ==['BLOCK_LENGTH_SELF_DIFFUSION:']: + # selfD_block_len = int(line.split(':')[1].split()[0]) + selfD_block_len = list(map(int, re.findall(r'\d+', line))) + break + + for line in f_params_content: + if re.findall('INTER_DIFFUSION_FLAG:', line) ==['INTER_DIFFUSION_FLAG:']: + interD_flag = int(line.split(':')[1].split()[0]) + break + + for line in f_params_content: + if re.findall('BLOCK_LENGTH_INTER_DIFFUSION:', line) ==['BLOCK_LENGTH_INTER_DIFFUSION:']: + interD_block_len = int(line.split(':')[1].split()[0]) + break + + for line in f_params_content: + if re.findall('VISCOSITY_FLAG:', line) ==['VISCOSITY_FLAG:']: + viscosity_flag = int(line.split(':')[1].split()[0]) + break + + for line in f_params_content: + if re.findall('BLOCK_LENGTH_VISCOSITY:', line) ==['BLOCK_LENGTH_VISCOSITY:']: + viscosity_block_len = int(line.split(':')[1].split()[0]) + break + + for line in f_params_content: + if re.findall('BLOCK_LENGTH_VISCOSITY:', line) ==['BLOCK_LENGTH_VISCOSITY:']: + viscosity_block_len = int(line.split(':')[1].split()[0]) + break + + for line in f_params_content: + if re.findall('INTERNAL_ENERGY_FLAG:', line) ==['INTERNAL_ENERGY_FLAG:']: + ien_flag = int(line.split(':')[1].split()[0]) + break + + for line in f_params_content: + if re.findall('PRESSURE_FLAG:', line) ==['PRESSURE_FLAG:']: + pres_flag = int(line.split(':')[1].split()[0]) + break + + parameters = ParamsClass() + + parameters.system_name = system_name + parameters.n_folders = n_folders + parameters.folder_path_sims = folder_path_sims + parameters.n_sims_folders = n_sims_folders + + parameters.n_equil = n_equil + + parameters.pcf_flag = pcf_flag + parameters.range_pcf = range_pcf + parameters.size_hist_pcf = size_hist_pcf + + parameters.selfD_flag = selfD_flag + parameters.selfD_block_len = selfD_block_len + + + parameters.interD_flag = interD_flag + parameters.interD_block_len = interD_block_len + + + parameters.viscosity_flag = viscosity_flag + parameters.viscosity_block_len = viscosity_block_len + + parameters.ien_flag = ien_flag + parameters.pres_flag = pres_flag + + return parameters + +def read_out(fname): + with open(fname,'r') as f_out: + f_out_content = [ line.strip() for line in f_out ] + + count = 0 + for line in f_out_content: + if re.findall('MD_TIMESTEP', line) ==['MD_TIMESTEP']: + temp = re.findall(r'\b\d+(?:\.\d+)?\b', line) + dt_step = float(temp[0]) + break + count=count+1 + + count = 0 + for line in f_out_content: + if re.findall('Total number of atom types', line) ==['Total number of atom types']: + temp = re.findall('\d+', line) + nelem = int(temp[0]) + break + count=count+1 + + natom = 0 + natom_elem = [] + mass = [] + cell = [] + + count = 0 + for line in f_out_content: + if re.findall('CELL:', line) ==['CELL:']: + temp = re.findall('\d+\.\d+', line) + cell = [float(temp[0]), float(temp[1]), float(temp[2])] + break + count=count+1 + + count = 0 + for line in f_out_content: + if re.findall('Total number of atoms', line) ==['Total number of atoms']: + temp = re.findall('\d+', line) + natom = int(temp[0]) + break + count=count+1 + + if (nelem > 1): + count = 0 + for line in f_out_content: + if re.findall('Number of atoms of type', line) ==['Number of atoms of type']: + temp = re.findall('\d+', line) + natom_elem.append(int(temp[1])) + if (len(natom_elem)==nelem): + break + count=count+1 + + if sum(natom_elem) != natom: + print(natom_elem, natom) + print("Total number of atoms not matching the sum of atoms of each atom type!\n") + exit(1) + else: + natom_elem.append(natom) + + mass = [] + for line in f_out_content: + if re.findall('Atomic mass', line) ==['Atomic mass']: + temp = re.findall(r'\b\d+(?:\.\d+)?\b', line) + mass.append(float(temp[0])) + break + count=count+1 + + count = 0 + for line in f_out_content: + if re.findall('ION_TEMP', line) ==['ION_TEMP']: + temp = re.findall(r'\b\d+(?:\.\d+)?\b', line) + ion_temp = float(temp[0]) + break + count=count+1 + + count = 0 + for line in f_out_content: + if re.findall('Volume', line) ==['Volume']: + temp = re.findall('-?\d\.\d+[Ee][+\-]\d\d?', line) + volume = float(temp[0]) + break + count=count+1 + + run_info = RunInfo() + + run_info.cell = cell + run_info.dt_step = dt_step + run_info.nelem = nelem + run_info.natom = natom + run_info.natom_elem = natom_elem + run_info.mass = mass + run_info.ion_temp = ion_temp + run_info.volume = volume + + return run_info + +def read_aimd(fname, natom): + with open(fname,'r') as f_aimd: + f_aimd_content = [ line.strip() for line in f_aimd ] + + os.system("grep ':PRES:' "+fname+" > press_el.txt") + os.system("sed -i 's/:PRES://g' press_el.txt") + + os.system("grep ':PRESIG:' "+fname+" > press_io.txt") + os.system("sed -i 's/:PRESIG://g' press_io.txt") + + os.system("grep ':UEN:' "+fname+" > uen.txt") + os.system("sed -i 's/:UEN://g' uen.txt") + + os.system("grep ':KENIG:' "+fname+" > ken.txt") + os.system("sed -i 's/:KENIG://g' ken.txt") + + + os.system("grep -A "+str(natom)+" ':R:' "+fname+" > pos.txt") + os.system("sed -i 's/:R://g' pos.txt") + os.system("sed -i 's/--//g' pos.txt") + + + os.system("grep -A "+str(natom)+" ':V:' "+fname+" > vel.txt") + os.system("sed -i 's/:V://g' vel.txt") + os.system("sed -i 's/--//g' vel.txt") + + os.system("grep -A 3 ':STRESS:' "+fname+" > str_el.txt") + os.system("sed -i 's/:STRESS://g' str_el.txt") + os.system("sed -i 's/--//g' str_el.txt") + + os.system("grep -A 3 ':STRIO:' "+fname+" > str_io.txt") + os.system("sed -i 's/:STRIO://g' str_io.txt") + os.system("sed -i 's/--//g' str_io.txt") + + P_el = np.loadtxt('press_el.txt') + P_io = np.loadtxt('press_io.txt') + + uen = np.loadtxt('uen.txt') + ken = np.loadtxt('ken.txt') + + pos = np.loadtxt('pos.txt') + velocity = np.loadtxt('vel.txt') + + stress_el = np.loadtxt('str_el.txt') + stress_io = np.loadtxt('str_io.txt') + + os.system("rm press_el.txt press_io.txt uen.txt ken.txt pos.txt vel.txt str_el.txt str_io.txt") + # os.system("rm press_el.txt press_io.txt pos.txt vel.txt str_el.txt str_io.txt") + + md_info = MDTrajInfo() + + md_info.P_el = P_el + md_info.P_io = P_io + + md_info.uen = uen + md_info.ken = ken + + md_info.pos = pos + md_info.velocity = velocity + + md_info.stress_el = stress_el + md_info.stress_io = stress_io + + return md_info +def get_Pel_out(fname): + + + os.system("grep 'Pressure' "+fname+" > press_el.txt") + os.system("sed -i 's/Pressure//g' press_el.txt") + os.system("sed -i 's/(GPa)//g' press_el.txt") + os.system("sed -i 's/://g' press_el.txt") + + P_el = np.loadtxt('press_el.txt') + + return P_el + + +def get_equilibriation_step(data, tol=0.1): + cumulative_avg = np.cumsum(data) / np.arange(1, len(data) + 1) + + equilibration_time_index = np.where(np.abs(np.diff(cumulative_avg)) < tol)[0][0] + + # N_step = len(data) + # array = list(range(100, 2100, 100)) + # mean_old = np.mean(data) + # for i in range(len(array)): + # mean = np.mean(data[array[i]:-1]) + # print(mean_old, mean, np.abs(mean-mean_old), np.abs(mean)*tol*0.01) + # if np.abs(mean-mean_old)< np.abs(mean)*tol*0.01: + # Equil_step = array[i] + # break + # mean_old = mean + return equilibration_time_index + + #TODO + +def get_mean(data): + return np.mean(data) + #TODO + +def blocking_method(data, block_size): + n = len(data) + # block_size = n // num_blocks + num_blocks = n // block_size + block_means = np.zeros(num_blocks) + + for i in range(num_blocks): + start = i * block_size + end = start + block_size + block_means[i] = np.mean(data[start:end]) + + mean_of_blocks = np.mean(block_means) + variance_of_blocks = np.var(block_means, ddof=1) # Unbiased variance estimator + + std_dev = np.sqrt(variance_of_blocks / num_blocks) + + return mean_of_blocks, std_dev + +def find_stagnation_point(arr, threshold=0.05): + n = len(arr) + for i in range(1, n): + # Calculate the percentage change + percentage_change = (arr[i] - arr[i-1]) / arr[i-1] + # Check if the growth is less than or equal to the threshold or if it decreases + if percentage_change <= threshold: + return i + return -1 # Return -1 if no stagnation point is found + + +def get_error_bar_scalar_blocking_method(data): + + total_len = len(data) + + max_b_size = int(math.log(total_len) / math.log(2)) - 1 + bsize = list(range(0, max_b_size, 1)) + errors = [] + means = [] + + + block_error_data = [] + for i in range(len(bsize)): + mean_of_blocks, std_dev = blocking_method(data, int(pow(2, bsize[i]))) + block_error_data.append([int(pow(2, bsize[i])), mean_of_blocks, std_dev]) + errors.append(std_dev) + means.append(mean_of_blocks) + + + + thresh = np.arange(0.01, 0.41, 0.01) + for i in range(len(thresh)): + idx = find_stagnation_point(errors, thresh[i]) + if (idx != -1): + continue + error_bar = errors[idx] + + + return error_bar, block_error_data + +def get_vacf_selfD(data, natom, dt, numStepLength, startStepInter): + totalNumStepLength = data.shape[0] + firstStart = 0 + numStartStep = (totalNumStepLength - firstStart - numStepLength) // startStepInter + 1 + + lengthStep = (dt*1E-15)/(2.4188843265857E-17) # 1fs=?atu + unitCoeff = 1.157676 + + # Initialize arrays + vacfWithTime = np.zeros((numStepLength, numStartStep)) + vacfWithTime_norm1 = np.zeros((numStepLength, numStartStep)) + diffWithTime = np.zeros((numStepLength, numStartStep)) + + D_collect = [] + # Calculate VACF and diffusion + for n in range(numStartStep): + startStep = firstStart + startStepInter * n + for i in range(startStep, startStep + numStepLength): + # Calculate the VACF for this step + vacfWithTime[i - startStep, n] = np.sum(np.sum(data[i] * data[startStep], axis=1), axis=0) + vacfWithTime_norm1[i - startStep, n] = np.sum(np.sum(data[i] * data[startStep], axis=1), axis=0) / \ + np.sum(np.sum(data[startStep] * data[startStep], axis=1), axis=0) + + # Calculate the diffusion with time + diffWithTime[:, n] = np.cumsum(vacfWithTime[:, n]) * lengthStep / (3 * natom) * unitCoeff + D_collect.append(diffWithTime[int(numStepLength*0.95), n]) + + # Averages + avgDiffWithTime = np.sum(diffWithTime, axis=1) / numStartStep + vacfWithTime_norm = np.sum(vacfWithTime_norm1, axis=1) / numStartStep + avgVacf = np.sum(vacfWithTime, axis=1) / (numStartStep * natom) + + # Cumulative sum for plotting + diffWithTimeAvg = np.cumsum(avgVacf) * lengthStep / 3 * unitCoeff + + # Time array for plotting + time_array = np.arange(numStepLength) * dt + + # Get D at 95% of the block length + D_mean = np.mean(D_collect) + error_bar_D, block_error_data_D = get_error_bar_scalar_blocking_method(D_collect) + + + return time_array, avgVacf, vacfWithTime_norm, diffWithTimeAvg, D_mean, error_bar_D, block_error_data_D + +# https://journals.aps.org/pra/abstract/10.1103/PhysRevA.36.1779 +def get_vacf_interD(data, natom, cE1, cE2, dt, numStepLength, startStepInter): + firstStart = 0 + totalNumStepLength = data.shape[0] + numStartStep = (totalNumStepLength - firstStart - numStepLength) // startStepInter + 1 + + lengthStep = (dt*1E-15)/(2.4188843265857E-17) # 1fs=?atu + unitCoeff = 1.157676/(cE1 * cE2) + + # Initialize arrays + vacfWithTime = np.zeros((numStepLength, numStartStep)) + vacfWithTime_norm1 = np.zeros((numStepLength, numStartStep)) + diffWithTime = np.zeros((numStepLength, numStartStep)) + + D_collect = [] + # Calculate VACF and diffusion + for n in range(numStartStep): + startStep = firstStart + startStepInter * n + for i in range(startStep, startStep + numStepLength): + # Calculate the VACF for this step + vacfWithTime[i - startStep, n] = np.sum(data[i] * data[startStep]) + vacfWithTime_norm1[i - startStep, n] = np.sum(data[i] * data[startStep]) / \ + np.sum(data[startStep] * data[startStep]) + + # Calculate the diffusion with time + diffWithTime[:, n] = np.cumsum(vacfWithTime[:, n]) * lengthStep / (3* natom) * unitCoeff + D_collect.append(diffWithTime[int(numStepLength*0.95), n]) + + # Averages + avgDiffWithTime = np.sum(diffWithTime, axis=1) / numStartStep + vacfWithTime_norm = np.sum(vacfWithTime_norm1, axis=1) / numStartStep + avgVacf = np.sum(vacfWithTime, axis=1) / (numStartStep* natom) + + # Cumulative sum for plotting + diffWithTimeAvg = np.cumsum(avgVacf) * lengthStep / 3 * unitCoeff + + # Time array for plotting + time_array = np.arange(numStepLength) * dt + + # Get D at 95% of the block length + D_mean = np.mean(D_collect) + error_bar_D, block_error_data_D = get_error_bar_scalar_blocking_method(D_collect) + + return time_array, avgVacf, diffWithTimeAvg, D_mean, error_bar_D, block_error_data_D + + +def get_sacf_viscosity(data, dt, volumeBohr, ion_T, numStepLength, startStepInter): + + # Constants + Bohr3 = (5.29177210903e-11) ** 3 # 1 Bohr^3 = ? m^3 + volume = volumeBohr * Bohr3 # in m^3 + K_BmulT = 1.380649e-23 * ion_T # J/K*K, in J + unit = 10 ** 3 # (GPa^2*fs)/J*m^3 = 10^3 Pa*s + + firstStart = 0 + totalNumStepLength = data.shape[0] # 24000 + numStartStep = (totalNumStepLength - numStepLength) // startStepInter + 1 + + # Initialize arrays + sacfWithTime = np.zeros((numStepLength, numStartStep)) + viscWithTime = np.zeros((numStepLength, numStartStep)) + + eta_collect = [] + # Calculate SACF and viscosity + for n in range(numStartStep): + startStep = firstStart + startStepInter * n + for i in range(startStep, startStep + numStepLength): + sacfWithTime[i - startStep, n] = np.dot(data[i], data[startStep]) + + # Integrate over time + intsacf = np.cumsum(sacfWithTime[:, n]) * dt + viscWithTime[:, n] = intsacf / 5 * (volume / K_BmulT) * unit # in Pa*s + eta_collect.append(viscWithTime[int(numStepLength*0.95), n]) + + # Averages + avgSacf = np.sum(sacfWithTime, axis=1) / (numStartStep * 5) + avgViscWithTime = np.sum(viscWithTime, axis=1) / numStartStep + # Time array for plotting + time_array = np.arange(numStepLength) * dt + + # Get eta at 95% of the block length + eta_mean = np.mean(eta_collect) + error_bar_eta, block_error_data_eta = get_error_bar_scalar_blocking_method(eta_collect) + + return time_array, avgSacf, avgViscWithTime, eta_mean, error_bar_eta, block_error_data_eta + +# Pair Correlation Function => +# Input variables: +# equilStep = time step at which equilibration is achieved (will collect +# data after this step) +# stepPcf = intervals at which data is to be used to plot pcf +# limitPcf = total number of time steps to be used for pcf +# histPcf = count the number of atoms in a spherical shell of thickness +# deltaR +# sizeHistPcf = total number of spherical shells to be considered +# rangePcf = maximum radial distance to be considered +# cells = vector comprising of length of unit cells +# pos = an array of size [tn_atoms*n_ts,3] containing atomic positions for all time steps +# n_types = number of atom types +# typ_natm = an array containing number of atoms of each type + +# Output variables: +# Pcf: pair correlation function for different radial distances +def pcf(equilStep, stepPcf, limitPcf, sizeHistPcf, rangePcf, cells, pos, n_types, typ_natm): + tn_atoms = sum(typ_natm) + n_ts = pos.shape[0] // tn_atoms + last = stepPcf * limitPcf + equilStep + if last > n_ts: + raise ValueError(f'Error: "{limitPcf} time steps for calculating PCF @ steps of {stepPcf} are unavailable!"') + + Traj = pos.reshape((n_ts, tn_atoms, 3)) + atm_filter = Traj[equilStep:last:stepPcf] + deltaR = rangePcf / sizeHistPcf + npcf = n_types * n_types + histPcf = np.zeros((sizeHistPcf, npcf)) + Pcf = np.zeros((sizeHistPcf, npcf)) + seq = np.arange(0.5, sizeHistPcf, 1) + volume = np.prod(cells) + count = 0 + + + for typ in range(n_types): + for j1 in range(count, count + typ_natm[typ]): + for j2 in range(j1 + 1, count + typ_natm[typ]): + dr = np.abs(atm_filter[:, j1, :] - atm_filter[:, j2, :]) + dr[:, 0][dr[:, 0] > 0.5 * cells[0]] -= cells[0] + dr[:, 1][dr[:, 1] > 0.5 * cells[1]] -= cells[1] + dr[:, 2][dr[:, 2] > 0.5 * cells[2]] -= cells[2] + rr = np.sqrt(np.sum(dr**2, axis=1)) + n = np.ceil(rr[rr < rangePcf] / deltaR).astype(int) + if len(n) > 0: + element, counts = np.unique(n, return_counts=True) + histPcf[element - 1, typ] += counts + + count += typ_natm[typ] + normfac = volume / (2 * np.pi * (deltaR**3) * typ_natm[typ]**2 * limitPcf) + Pcf[:, typ] = (histPcf[:, typ] * normfac) / (seq**2) + + + cc = n_types + count = 0 + + for typ1 in range(n_types): + count2 = 0 + for typ2 in range(n_types): + if typ1 != typ2: + for j1 in range(count, count + typ_natm[typ1]): + for j2 in range(count2, count2 + typ_natm[typ2]): + dr = np.abs(atm_filter[:, j1, :] - atm_filter[:, j2, :]) + dr[:, 0][dr[:, 0] > 0.5 * cells[0]] -= cells[0] + dr[:, 1][dr[:, 1] > 0.5 * cells[1]] -= cells[1] + dr[:, 2][dr[:, 2] > 0.5 * cells[2]] -= cells[2] + rr = np.sqrt(np.sum(dr**2, axis=1)) + n = np.ceil(rr[rr < rangePcf] / deltaR).astype(int) + if len(n) > 0: + element, counts = np.unique(n, return_counts=True) + histPcf[element - 1, cc] += counts + + normfac = volume / (2 * np.pi * (deltaR**3) * typ_natm[typ1] * typ_natm[typ2] * limitPcf) + Pcf[:, cc] = (histPcf[:, cc] * normfac) / (seq**2) + cc += 1 + + count2 += typ_natm[typ2] + count += typ_natm[typ1] + + radial_grid = np.arange(0, rangePcf, deltaR) + return Pcf, radial_grid + +def merge_md_info(md_info_collect, nsims): + md_info_merged = MDTrajInfo() + + i = 0 + md_info_merged.P_el = md_info_collect[i].P_el + md_info_merged.P_io = md_info_collect[i].P_io + md_info_merged.uen = md_info_collect[i].uen + md_info_merged.ken = md_info_collect[i].ken + md_info_merged.pos = md_info_collect[i].pos + md_info_merged.velocity = md_info_collect[i].velocity + md_info_merged.stress_el = md_info_collect[i].stress_el + md_info_merged.stress_io = md_info_collect[i].stress_io + + for i in range(nsims-1): + md_info_temp = md_info_collect[i+1] + + md_info_merged.P_el.append(md_info_temp.P_el) + md_info_merged.P_io.append(md_info_temp.P_io) + md_info_merged.fen.append(md_info_temp.fen) + md_info_merged.ken.append(md_info_temp.ken) + md_info_merged.pos.append(md_info_temp.pos) + md_info_merged.velocity.append(md_info_temp.velocity) + md_info_merged.stress_el.append(md_info_temp.stress_el) + md_info_merged.stress_io.append(md_info_temp.stress_io) + + return md_info_merged + +def plotter(x, y, xlabel, ylabel, plot_title, fig_name): + plt.figure() # Create a new figure + plt.plot(x, y, linewidth=1.4) # Plot x and y with circle markers + plt.title(plot_title) # Set the plot title + plt.xlabel(xlabel) # You can customize the labels + plt.ylabel(ylabel) + + plt.grid(True) # Enable grid + plt.savefig(fig_name, dpi=300) # Save the figure with the provided file name + plt.close() # Close the plot to free up memory + + +if __name__ == "__main__": + + homedir = os.getcwd() + # Reading input parameter file + params_input_fname = sys.argv[1:][0] + + parameters = read_parameters(params_input_fname) + + + + + fid_out = open(parameters.system_name+".MDanalysis.out","w") + + now = datetime.now() + date_time = now.strftime("%m/%d/%Y, %H:%M:%S") + + fid_out.write("*************************************************************************** \n") + fid_out.write("* MD analysis (Version 05 Sept 2024) *\n* Date: "+date_time+" * \n") + fid_out.write("*************************************************************************** \n") + + fid_out.write("Inputs:\n") + with open(params_input_fname, 'r') as file_in: + content = file_in.read() + fid_out.write(content) + fid_out.write("*************************************************************************** \n") + + + + + # Number of steps in the beginning for equilibriation + N_equil = parameters.n_equil + + # Reading .out and .aimd files + list_run_info = [] + list_md_info = [] + + + for i in range(parameters.n_folders): + os.chdir(parameters.folder_path_sims[i]) + fout_names = [f"{parameters.system_name}.out"] + [f"{parameters.system_name}.out_{i:02d}" for i in range(1, parameters.n_sims_folders[i])] + faimd_names = [f"{parameters.system_name}.aimd"] + [f"{parameters.system_name}.aimd_{i:02d}" for i in range(1, parameters.n_sims_folders[i])] + + run_info = read_out(fout_names[0]) + + list_run_info.append(run_info) + + md_info_collect = [] + + for j in range(parameters.n_sims_folders[i]): + P_el_temp = get_Pel_out(fout_names[j]) + md_info = read_aimd(faimd_names[j], run_info.natom) + # md_info.P_el = P_el_temp + md_info_collect.append(md_info) + + md_info_merged = merge_md_info(md_info_collect, parameters.n_sims_folders[i]) + list_md_info.append(md_info_merged) + os.chdir(homedir) + + # Internal energy = UEN + KENIG + if (parameters.ien_flag): + fid_out.write("Internal energy (UEN + KENIG):\n") + if (parameters.n_folders==1): + + error_bar_ien, block_error_data_ien = get_error_bar_scalar_blocking_method(list_md_info[0].uen[N_equil:] + list_md_info[0].ken[N_equil:]) + mean_ien = np.mean(list_md_info[0].uen[N_equil:] + list_md_info[0].ken[N_equil:]) + fid_out.write(f"Mean of internal energy [ha/atom]: {mean_ien:.9E}\n") + fid_out.write(f"Error bar of internal energy [ha/atom]: {error_bar_ien:.3E}\n") + fid_temp = open("block_error_IEN.txt","w") + fid_temp.write("block-length mean std-dev\n") + for i in range(len(block_error_data_ien)): + fid_temp.write(f"{block_error_data_ien[i][0]:.3E} {block_error_data_ien[i][1]:.3E} {block_error_data_ien[i][2]:.3E}\n") + fid_temp.close() + + else: + means_ien_collect = [] + for i in range(parameters.n_folders): + means_ien_collect.append(np.mean(list_md_info[i].uen[N_equil:] + list_md_info[i].ken[N_equil:])) + + mean_ien = np.mean(means_ien_collect) + error_bar_ien = np.std(means_ien_collect, ddof=1)/np.sqrt(parameters.n_folders) + + + fid_out.write(f"Mean of internal energy [ha/atom]: {mean_ien:.9E}\n") + fid_out.write(f"Error bar of internal energy [ha/atom]: {error_bar_ien:.3E}\n") + + fid_out.write("Means from different folder runs [ha/atom]:\n") + for i in range(parameters.n_folders): + fid_out.write(f"{means_ien_collect[i]:.9E}, ") + fid_out.write("\n") + + + # Pressure = PRES + PRESIG + if (parameters.pres_flag): + fid_out.write("*************************************************************************** \n") + fid_out.write("Pressure (PRES + PRESIG):\n") + if (parameters.n_folders==1): + error_bar_pres, block_error_data_pres = get_error_bar_scalar_blocking_method( + list_md_info[0].P_el[N_equil:] + list_md_info[0].P_io[N_equil:] + ) + mean_pres = np.mean(list_md_info[0].P_el[N_equil:] + list_md_info[0].P_io[N_equil:]) + fid_out.write(f"Mean of pressure [GPa]: {mean_pres:.9E}\n") + fid_out.write(f"Error bar of pressure [GPa]: {error_bar_pres:.3E}\n") + fid_temp = open("block_error_pressure.txt","w") + fid_temp.write("block-length mean std-dev\n") + for i in range(len(block_error_data_ien)): + fid_temp.write(f"{block_error_data_pres[i][0]:.3E} {block_error_data_pres[i][1]:.6E} {block_error_data_pres[i][2]:.3E}\n") + fid_temp.close() + else: + means_pres_collect = [] + for i in range(parameters.n_folders): + means_pres_collect.append(np.mean(list_md_info[i].P_el[N_equil:] + list_md_info[i].P_io[N_equil:])) + + mean_pres = np.mean(means_pres_collect) + error_bar_pres = np.std(means_pres_collect, ddof=1)/np.sqrt(parameters.n_folders) + + fid_out.write(f"Mean of pressure [GPa]: {mean_pres:.9E}\n") + fid_out.write(f"Error bar of pressure [GPa]: {error_bar_pres:.3E}\n") + + fid_out.write("Means from different folder runs [GPa]:\n") + for i in range(parameters.n_folders): + fid_out.write(f"{means_pres_collect[i]:.9E}, ") + fid_out.write("\n") + + + # Self-diffusion coefficient + + if (parameters.selfD_flag): + fid_out.write("*************************************************************************** \n") + fid_out.write("Self diffusion coefficient:\n") + selfD_mean = np.zeros(list_run_info[0].nelem) + selfD_errorbar = np.zeros(list_run_info[0].nelem) + + if (parameters.n_folders==1): + N_MD = len(list_md_info[0].uen) + velocity = list_md_info[0].velocity.reshape(N_MD, list_run_info[0].natom, 3) + velocity = velocity[N_equil: ,:, :] + + vacf_mean = [] + D_t_mean = [] + + time_array_collect = [] + start_idx = 0 + for i in range(list_run_info[0].nelem): + end_idx = start_idx + list_run_info[0].natom_elem[i] + time_array, avgVacf, vacfWithTime_norm, diffWithTimeAvg, D_mean, error_bar_D, block_error_data_D = get_vacf_selfD( + velocity[:, start_idx:end_idx,:], + list_run_info[0].natom_elem[i], + list_run_info[0].dt_step, + parameters.selfD_block_len[i], + int(0.1*parameters.selfD_block_len[i]) + ) + vacf_mean.append(avgVacf) + D_t_mean.append(diffWithTimeAvg) + time_array_collect.append(time_array) + start_idx = end_idx + selfD_mean[i] = D_mean + selfD_errorbar[i] = error_bar_D + + # fid_vacf = open("vacf.txt","w") + # fid_vacf.write("t[fs] VACF-for-different-elementsCF\n") + # for i in range(len(time_array)): + # fid_vacf.write(f"{time_array[i]:.4E} ") + # for j in range(list_run_info[0].nelem): + # fid_vacf.write(f"{vacf_mean[j][i]:.4E} ") + # fid_vacf.write("\n") + # fid_vacf.close() + + for i in range(list_run_info[0].nelem): + fid_vacf = open("vacf_"+str(i)+".txt","w") + fid_vacf.write("t[fs] VACF\n") + for j in range(len(time_array_collect[i])): + fid_vacf.write(f"{time_array_collect[i][j]:.4E} {vacf_mean[i][j]:.4E}\n") + fid_vacf.close() + + for i in range(list_run_info[0].nelem): + fid_D_t = open("D_t_"+str(i)+".txt","w") + fid_D_t.write("t[fs] D_t\n") + for j in range(len(time_array_collect[i])): + fid_D_t.write(f"{time_array_collect[i][j]:.4E} {D_t_mean[i][j]:.4E}\n") + fid_D_t.close() + + + + # fid_D_t = open("D_t.txt","w") + # fid_D_t.write("t[fs] D(t) for elements\n") + # for i in range(len(time_array_collect[i])): + # fid_D_t.write(f"{time_array_collect[i]:.4E} ") + # for j in range(list_run_info[0].nelem): + # fid_D_t.write(f"{diffWithTimeAvg[j][i]:.4E} ") + # fid_D_t.write("\n") + # fid_D_t.close() + + for j in range(list_run_info[0].nelem): + plotter(time_array_collect[j], D_t_mean[j], 'time [fs]', 'D(t) for element '+str(j), 'D_t_'+str(j), 'D_t_'+str(j)) + + fid_out.write("Self diffusion coefficients [cm^2/s]: \n") + for i in range(list_run_info[0].nelem): + fid_out.write(f"{selfD_mean[i]:.4E}, ") + fid_out.write("\n") + fid_out.write("Self diffusion coefficients error bar[cm^2/s]: \n") + for i in range(list_run_info[0].nelem): + fid_out.write(f"{selfD_errorbar[i]:.4E}, ") + fid_out.write("\n") + fid_block_D = open("block_error_D.txt","w") + for i in range(len(block_error_data_D)): + fid_block_D.write(f"{block_error_data_D[i][0]:.6E} {block_error_data_D[i][1]:.6E} {block_error_data_D[i][2]:.6E}\n") + fid_block_D.close() + + else: + selfD_mean_temp = np.zeros((list_run_info[0].nelem, parameters.n_folders)) + + + vacf_collect = [] + D_t_collect = [] + for j in range(parameters.n_folders): + N_MD = len(list_md_info[j].uen) + velocity = list_md_info[j].velocity.reshape(N_MD, list_run_info[j].natom, 3) + velocity = velocity[N_equil: ,:, :] + vacf_temp = [] + D_t_temp = [] + start_idx = 0 + time_array_collect = [] + for i in range(list_run_info[0].nelem): + end_idx = start_idx + list_run_info[0].natom_elem[i] + time_array, avgVacf, vacfWithTime_norm, diffWithTimeAvg, D_mean, error_bar_D, block_error_data_D = get_vacf_selfD( + velocity[:, start_idx:end_idx,:], + list_run_info[0].natom_elem[i], + list_run_info[0].dt_step, + parameters.selfD_block_len[i], + int(0.1*parameters.selfD_block_len[i]) + ) + time_array_collect.append(time_array) + vacf_temp.append(avgVacf) + D_t_temp.append(diffWithTimeAvg) + start_idx = end_idx + selfD_mean_temp[i, j] = D_mean + vacf_collect.append(vacf_temp) + D_t_collect.append(D_t_temp) + + vacf_mean = [] + D_t_mean = [] + + for i in range(list_run_info[0].nelem): + vacf_temp = np.zeros(len(vacf_collect[j][i])) + D_t_temp = np.zeros(len(D_t_collect[j][i])) + for j in range(parameters.n_folders): + vacf_temp = vacf_temp + vacf_collect[j][i] + D_t_temp = D_t_temp + D_t_collect[j][i] + vacf_temp = vacf_temp/parameters.n_folders + D_t_temp = D_t_temp/parameters.n_folders + vacf_mean.append(vacf_temp) + D_t_mean.append(D_t_temp) + + for i in range(list_run_info[0].nelem): + fid_vacf = open("vacf_"+str(i)+".txt","w") + fid_vacf.write("t[fs] VACF\n") + for j in range(len(time_array_collect[i])): + fid_vacf.write(f"{time_array_collect[i][j]:.4E} {vacf_mean[i][j]:.4E}\n") + fid_vacf.close() + + + # fid_vacf = open("vacf.txt","w") + # fid_vacf.write("t[fs] VACF-for-different-elements\n") + # for i in range(len(time_array)): + # fid_vacf.write(f"{time_array[i]:.4E} ") + # for j in range(list_run_info[0].nelem): + # fid_vacf.write(f"{vacf_mean[j][i]:.4E} ") + # fid_vacf.write("\n") + # fid_vacf.close() + + for j in range(list_run_info[0].nelem): + plotter(time_array_collect[j], D_t_mean[j], 'time [fs]', 'D(t) for element '+str(j), 'D_t_'+str(j), 'D_t_'+str(j)) + + + selfD_mean = np.zeros(list_run_info[0].nelem) + selfD_errorbar = np.zeros(list_run_info[0].nelem) + + for i in range(list_run_info[0].nelem): + selfD_mean[i] = np.mean(selfD_mean_temp[i,:]) + selfD_errorbar[i] = np.std(selfD_mean_temp[i,:])/np.sqrt(parameters.n_folders) + + fid_out.write("Self diffusion coefficients [cm^2/s]: \n") + for i in range(list_run_info[0].nelem): + fid_out.write(f"{selfD_mean[i]:.4E}, ") + fid_out.write("\n") + + fid_out.write("Self diffusion coefficients error bar[cm^2/s]: \n") + for i in range(list_run_info[0].nelem): + fid_out.write(f"{selfD_errorbar[i]:.4E}, ") + fid_out.write("\n") + + # fid_out.write("Self diffusion coefficients from different folders [cm^2/s]: \n") + # for i in range(list_run_info[0].nelem): + # fid_out.write("element "+str(i)+": ") + # for j in range(parameters.n_folders): + # fid_out.write(f"{selfD_mean_temp[i][j]:.4E}, ") + # fid_out.write("\n") + + + + + # Inter-diffusion coefficient + if (parameters.interD_flag): + fid_out.write("*************************************************************************** \n") + fid_out.write("Inter diffusion coefficient:\n") + if (list_run_info[0].nelem != 2): + print('Inter diffusion coefficient is only implemented for binary systems!!\n') + exit(1) + c_E1 = run_info.natom_elem[0]/run_info.natom + c_E2 = run_info.natom_elem[1]/run_info.natom + + if (parameters.n_folders==1): + velocity = list_md_info[0].velocity.reshape(N_MD, list_run_info[0].natom, 3) + Vd = (c_E2* np.sum( + velocity[:, 0:list_run_info[0].natom_elem[0], :], axis=1 + ) - c_E1* np.sum( + velocity[:, list_run_info[0].natom_elem[0]:, :], axis=1 + )) + + time_array, avgVacf_interD, InterDiffWithTimeAvg, interD_mean, error_bar_interD, block_error_data_interD = get_vacf_interD( + Vd, + list_run_info[0].natom, + c_E1, + c_E2, + list_run_info[0].dt_step, + parameters.interD_block_len, + int(0.3*parameters.interD_block_len) + ) + + fid_vacf = open("vacf_interD.txt","w") + fid_vacf.write("t[fs] VACF\n") + for i in range(len(time_array)): + fid_vacf.write(f"{time_array[i]:%.4E} {avgVacf_interD[i]:%.4E} ") + fid_vacf.close() + + plotter(time_array, InterDiffWithTimeAvg, 'time [fs]', 'inter_D(t)', 'inter_D(t)', 'inter_D(t)') + + fid_out.write("Inter diffusion coefficients [cm^2/s]: \n") + fid_out.write(f"{interD_mean[i]:.4E}, ") + fid.out("\n") + fid_out.write("Inter diffusion coefficients error bar[cm^2/s]: \n") + fid_out.write(f"{error_bar_interD[i]:.4E}, ") + fid_out.write("\n") + + fid_block_interD = open("block_error_interD.txt","w") + for i in range(len(block_error_data_interD)): + fid_block_interD.write(f"{block_error_data_interD[i][0]:.6E} {block_error_data_interD[i][1]:.6E} {block_error_data_interD[i][2]:.6E}\n") + fid_block_interD.close() + else: + + interD_mean_temp = np.zeros(parameters.n_folders) + vacf_collect = [] + interD_t_collect = [] + for j in range(parameters.n_folders): + N_MD = len(list_md_info[j].uen) + velocity = list_md_info[j].velocity.reshape(N_MD, list_run_info[j].natom, 3) + + Vd = (c_E2* np.sum( + velocity[:, 0:list_run_info[0].natom_elem[0], :], axis=1 + ) - c_E1* np.sum( + velocity[:, list_run_info[0].natom_elem[0]:, :], axis=1 + )) + + time_array, avgVacf_interD, InterDiffWithTimeAvg, interD_mean, error_bar_interD, block_error_data_interD = get_vacf_interD( + Vd, + list_run_info[0].natom, + c_E1, + c_E2, + list_run_info[0].dt_step, + parameters.interD_block_len, + int(0.1*parameters.interD_block_len) + ) + vacf_collect.append(avgVacf_interD) + interD_t_collect.append(InterDiffWithTimeAvg) + interD_mean_temp[j] = interD_mean + + interD_mean = np.mean(interD_mean_temp) + # error_bar_interD = np.std(interD_mean_temp)/np.sqrt(parameters.n_folders) + error_bar_interD = np.std(interD_mean_temp)/parameters.n_folders + + vacf_mean = np.zeros(len(vacf_collect[0])) + interD_t_mean = np.zeros(len(interD_t_collect[0])) + for i in range(parameters.n_folders): + vacf_mean = vacf_mean + vacf_collect[i] + interD_t_mean = interD_t_mean + interD_t_collect[i] + + vacf_mean=vacf_mean/parameters.n_folders + interD_t_mean=interD_t_mean/parameters.n_folders + fid_vacf = open("vacf_interD.txt","w") + fid_vacf.write("t[fs] VACF\n") + for i in range(len(time_array)): + fid_vacf.write(f"{time_array[i]:.4E} {vacf_mean[i]:.4E} ") + fid_vacf.close() + plotter(time_array, interD_t_mean, 'time [fs]', 'inter_D_t', 'inter_D_t', 'inter_D_t') + + fid_out.write("Inter diffusion coefficients [cm^2/s]: \n") + fid_out.write(f"{interD_mean:.4E}, ") + fid_out.write("\n") + fid_out.write("Inter diffusion coefficients error bar[cm^2/s]: \n") + fid_out.write(f"{error_bar_interD:.4E}, ") + + # fid_out.write("Inter diffusion coefficients from different folders [cm^2/s]: \n") + # for j in range(parameters.n_folders): + # fid_out.write(f"{interD_mean_temp[j]:.4E}, ") + fid_out.write("\n") + + + + # Shear viscosity + if (parameters.viscosity_flag): + fid_out.write("*************************************************************************** \n") + fid_out.write("Shear viscosity:\n") + if (parameters.n_folders==1): + N_MD = len(list_md_info[0].uen) + stress_viscosity = np.zeros((N_MD, 5)) + stress_viscosity[:, 0] = list_md_info[0].stress_el[0::3, 1] + list_md_info[0].stress_io[0::3, 1] + stress_viscosity[:, 1] = list_md_info[0].stress_el[1::3, 2] + list_md_info[0].stress_io[1::3, 2] + stress_viscosity[:, 2] = list_md_info[0].stress_el[0::3, 2] + list_md_info[0].stress_io[0::3, 2] + stress_viscosity[:, 3] = 0.5*(list_md_info[0].stress_el[0::3, 0] - list_md_info[0].stress_el[1::3, 1]) + 0.5*(list_md_info[0].stress_io[0::3, 0] - list_md_info[0].stress_io[1::3, 1]) + stress_viscosity[:, 4] = 0.5*(list_md_info[0].stress_el[1::3, 1] - list_md_info[0].stress_el[2::3, 2]) + 0.5*(list_md_info[0].stress_io[1::3, 1] - list_md_info[0].stress_io[2::3, 2]) + + time_array_sacf, avgSacf, avgViscWithTime, eta_mean, error_bar_eta, block_error_data_eta = get_sacf_viscosity( + stress_viscosity[N_equil:, :], + list_run_info[0].dt_step, + list_run_info[0].volume, + list_run_info[0].ion_temp, + parameters.viscosity_block_len, + int(0.3*parameters.viscosity_block_len) + ) + + fid_sacf = open("sacf.txt","w") + fid_sacf.write("t[fs] SACF\n") + for i in range(len(time_array_sacf)): + fid_sacf.write(f"{time_array_sacf[i]:.4E} {avgSacf[i]:.4E}\n") + fid_sacf.close() + + plotter(time_array_sacf, avgViscWithTime, 'time [fs]', 'eta_t', 'eta_t', 'eta_t') + + fid_out.write("Viscosity [Pa-s]: \n") + fid_out.write(f"{eta_mean:.4E}, ") + fid_out.write("\n") + fid_out.write("Viscosity error bar[Pa-s]: \n") + fid_out.write(f"{error_bar_eta:.4E}, ") + fid_out.write("\n") + + fid_block_eta = open("block_error_viscosity.txt","w") + for i in range(len(block_error_data_eta)): + fid_block_eta.write(f"{block_error_data_eta[i][0]:.6E} {block_error_data_eta[i][1]:.6E} {block_error_data_eta[i][2]:.6E}\n") + fid_block_eta.close() + + else: + + eta_mean_temp = np.zeros(parameters.n_folders) + sacf_collect=[] + eta_t_collect=[] + for j in range(parameters.n_folders): + N_MD = len(list_md_info[j].uen) + stress_viscosity = np.zeros((N_MD, 5)) + stress_viscosity[:, 0] = list_md_info[j].stress_el[0::3, 1] + list_md_info[j].stress_io[0::3, 1] + stress_viscosity[:, 1] = list_md_info[j].stress_el[1::3, 2] + list_md_info[j].stress_io[1::3, 2] + stress_viscosity[:, 2] = list_md_info[j].stress_el[0::3, 2] + list_md_info[j].stress_io[0::3, 2] + stress_viscosity[:, 3] = 0.5*(list_md_info[j].stress_el[0::3, 0] - list_md_info[j].stress_el[1::3, 1]) + 0.5*(list_md_info[j].stress_io[0::3, 0] - list_md_info[j].stress_io[1::3, 1]) + stress_viscosity[:, 4] = 0.5*(list_md_info[j].stress_el[1::3, 1] - list_md_info[j].stress_el[2::3, 2]) + 0.5*(list_md_info[j].stress_io[1::3, 1] - list_md_info[j].stress_io[2::3, 2]) + + time_array_sacf, avgSacf, avgViscWithTime, eta_mean, error_bar_eta, block_error_data_eta = get_sacf_viscosity( + stress_viscosity[N_equil:, :], + list_run_info[0].dt_step, + list_run_info[0].volume, + list_run_info[0].ion_temp, + parameters.viscosity_block_len, + int(0.08*parameters.viscosity_block_len) + ) + sacf_collect.append(avgSacf) + eta_t_collect.append(avgViscWithTime) + + eta_mean_temp[j] = eta_mean + + eta_mean = np.mean(eta_mean_temp) + error_bar_eta = np.std(eta_mean_temp)/np.sqrt(parameters.n_folders) + + + sacf_mean = np.zeros(len(sacf_collect[0])) + eta_t_mean = np.zeros(len(eta_t_collect[0])) + for i in range(parameters.n_folders): + sacf_mean = sacf_mean + sacf_collect[i] + eta_t_mean = eta_t_mean + eta_t_collect[i] + sacf_mean=sacf_mean/parameters.n_folders + eta_t_mean=eta_t_mean/parameters.n_folders + fid_sacf = open("sacf.txt","w") + fid_sacf.write("t[fs] SACF\n") + for i in range(len(time_array_sacf)): + fid_sacf.write(f"{time_array_sacf[i]:.4E} {sacf_mean[i]:.4E}\n") + fid_sacf.close() + plotter(time_array_sacf, eta_t_mean, 'time [fs]', 'eta_t', 'eta_t', 'eta_t') + + fid_out.write("Viscosity [Pa-s]: \n") + fid_out.write(f"{eta_mean:.4E}, ") + fid_out.write("\n") + fid_out.write("Viscosity error bar[Pa-s]: \n") + fid_out.write(f"{error_bar_eta:.4E}, ") + fid_out.write("\n") + + # fid_out.write("Viscosity from different folders [Pa-s]: \n") + # for j in range(parameters.n_folders): + # fid_out.write(f"{eta_mean_temp[j]:.4E}, ") + fid_out.write("\n") + + + if (parameters.pcf_flag): + N_MD = len(list_md_info[0].uen) + fid_out.write("*************************************************************************** \n") + fid_out.write("Pair correlation function:\n") + if (parameters.n_folders >1): + print("WARNING: PCF is only calculated from the first folder!!\n") + + equilStep = N_equil + stepPcf = 1 + limitPcf = len(list_md_info[0].uen)-N_equil + sizeHistPcf = parameters.size_hist_pcf + rangePcf = parameters.range_pcf + cells = run_info.cell + + Pcf, radial_grid = pcf( + equilStep, + stepPcf, + limitPcf, + sizeHistPcf, + rangePcf, + cells, + list_md_info[0].pos, + list_run_info[0].nelem, + list_run_info[0].natom_elem) + + fid_pcf = open("pcf_data.txt","w") + fid_pcf.write("r[bohr] PCF\n") + for j in range(len(radial_grid)): + fid_pcf.write(f"{radial_grid[j]:.6E} ") + for i in range(list_run_info[0].nelem*list_run_info[0].nelem): + fid_pcf.write(f"{Pcf[j, i]:.6E} ") + fid_pcf.write("\n") + fid_pcf.close() + fid_out.write("Pair correlation function written!!\n") + fid_out.close() + + + # plt.figure(figsize=(8, 6)) + # plt.plot(time_array_sacf, avgSacf, label='avgSacf') + # plt.xlabel('Time') + # plt.ylabel('avgSacf') + # plt.title('Time vs. avgSacf') + # plt.legend() + # plt.grid(True) + # plt.savefig('time_vs_avgSacf.png') # Save the plot as a PNG file + # plt.close() + + # # Plot 2: time_array vs. diffWithTimeAvg + # plt.figure(figsize=(8, 6)) + # plt.plot(time_array_sacf, avgViscWithTime, label='viscWithTimeAvg', color='orange') + # plt.xlabel('Time') + # plt.ylabel('viscWithTimeAvg') + # plt.title('Time vs. viscWithTimeAvg') + # plt.legend() + # plt.grid(True) + # plt.savefig('time_vs_viscWithTimeAvg.png') # Save the plot as a PNG file + # plt.close() + + diff --git a/utils/mdanalysis/example/pcf_data.txt b/utils/mdanalysis/example/pcf_data.txt new file mode 100644 index 00000000..8edd0a21 --- /dev/null +++ b/utils/mdanalysis/example/pcf_data.txt @@ -0,0 +1,101 @@ +r[bohr] PCF +0.000000E+00 0.000000E+00 +1.000000E-01 0.000000E+00 +2.000000E-01 0.000000E+00 +3.000000E-01 4.691842E-02 +4.000000E-01 5.342635E-02 +5.000000E-01 9.164717E-02 +6.000000E-01 1.152302E-01 +7.000000E-01 1.484585E-01 +8.000000E-01 1.637800E-01 +9.000000E-01 2.195235E-01 +1.000000E+00 3.084963E-01 +1.100000E+00 4.133757E-01 +1.200000E+00 4.799236E-01 +1.300000E+00 5.782290E-01 +1.400000E+00 6.269715E-01 +1.500000E+00 7.005225E-01 +1.600000E+00 7.452231E-01 +1.700000E+00 8.241083E-01 +1.800000E+00 9.039735E-01 +1.900000E+00 9.498491E-01 +2.000000E+00 9.600833E-01 +2.100000E+00 9.857780E-01 +2.200000E+00 1.037540E+00 +2.300000E+00 1.005052E+00 +2.400000E+00 1.043076E+00 +2.500000E+00 1.034725E+00 +2.600000E+00 1.029744E+00 +2.700000E+00 1.024615E+00 +2.800000E+00 1.018408E+00 +2.900000E+00 9.797092E-01 +3.000000E+00 9.817564E-01 +3.100000E+00 9.965991E-01 +3.200000E+00 9.928043E-01 +3.300000E+00 9.654167E-01 +3.400000E+00 9.919824E-01 +3.500000E+00 9.849573E-01 +3.600000E+00 9.802223E-01 +3.700000E+00 1.003435E+00 +3.800000E+00 9.770072E-01 +3.900000E+00 1.009618E+00 +4.000000E+00 1.010401E+00 +4.100000E+00 1.012372E+00 +4.200000E+00 1.009296E+00 +4.300000E+00 9.888680E-01 +4.400000E+00 9.939405E-01 +4.500000E+00 1.001699E+00 +4.600000E+00 9.970742E-01 +4.700000E+00 9.996036E-01 +4.800000E+00 9.518944E-01 +4.900000E+00 8.999002E-01 +5.000000E+00 8.364554E-01 +5.100000E+00 7.720238E-01 +5.200000E+00 7.085970E-01 +5.300000E+00 6.468009E-01 +5.400000E+00 6.135166E-01 +5.500000E+00 5.590413E-01 +5.600000E+00 5.216452E-01 +5.700000E+00 4.765401E-01 +5.800000E+00 4.293768E-01 +5.900000E+00 3.938359E-01 +6.000000E+00 3.566222E-01 +6.100000E+00 3.196166E-01 +6.200000E+00 2.802252E-01 +6.300000E+00 2.514211E-01 +6.400000E+00 2.150960E-01 +6.500000E+00 1.809969E-01 +6.600000E+00 1.444479E-01 +6.700000E+00 1.119134E-01 +6.800000E+00 9.207597E-02 +6.900000E+00 7.427066E-02 +7.000000E+00 6.062162E-02 +7.100000E+00 4.672961E-02 +7.200000E+00 3.651518E-02 +7.300000E+00 2.836884E-02 +7.400000E+00 2.131995E-02 +7.500000E+00 1.641734E-02 +7.600000E+00 1.128262E-02 +7.700000E+00 7.582192E-03 +7.800000E+00 4.328808E-03 +7.900000E+00 2.674646E-03 +8.000000E+00 9.808366E-04 +8.100000E+00 1.883290E-04 +8.200000E+00 4.967326E-06 +8.300000E+00 0.000000E+00 +8.400000E+00 0.000000E+00 +8.500000E+00 0.000000E+00 +8.600000E+00 0.000000E+00 +8.700000E+00 0.000000E+00 +8.800000E+00 0.000000E+00 +8.900000E+00 0.000000E+00 +9.000000E+00 0.000000E+00 +9.100000E+00 0.000000E+00 +9.200000E+00 0.000000E+00 +9.300000E+00 0.000000E+00 +9.400000E+00 0.000000E+00 +9.500000E+00 0.000000E+00 +9.600000E+00 0.000000E+00 +9.700000E+00 0.000000E+00 +9.800000E+00 0.000000E+00 +9.900000E+00 0.000000E+00 diff --git a/utils/mdanalysis/example/sacf.txt b/utils/mdanalysis/example/sacf.txt new file mode 100644 index 00000000..f0b72e1f --- /dev/null +++ b/utils/mdanalysis/example/sacf.txt @@ -0,0 +1,101 @@ +t[fs] SACF +0.0000E+00 9.1429E+05 +4.0000E-02 9.1315E+05 +8.0000E-02 9.1118E+05 +1.2000E-01 9.0139E+05 +1.6000E-01 8.9234E+05 +2.0000E-01 8.6666E+05 +2.4000E-01 8.5896E+05 +2.8000E-01 8.3664E+05 +3.2000E-01 8.2107E+05 +3.6000E-01 7.9780E+05 +4.0000E-01 7.6784E+05 +4.4000E-01 7.5059E+05 +4.8000E-01 7.1802E+05 +5.2000E-01 6.9623E+05 +5.6000E-01 6.7441E+05 +6.0000E-01 6.4786E+05 +6.4000E-01 6.2914E+05 +6.8000E-01 6.0559E+05 +7.2000E-01 5.8385E+05 +7.6000E-01 5.6281E+05 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b/utils/mdanalysis/example/vacf_0.txt @@ -0,0 +1,101 @@ +t[fs] VACF +0.0000E+00 4.2715E-04 +4.0000E-02 4.2705E-04 +8.0000E-02 4.2677E-04 +1.2000E-01 4.2629E-04 +1.6000E-01 4.2562E-04 +2.0000E-01 4.2477E-04 +2.4000E-01 4.2371E-04 +2.8000E-01 4.2249E-04 +3.2000E-01 4.2109E-04 +3.6000E-01 4.1954E-04 +4.0000E-01 4.1784E-04 +4.4000E-01 4.1598E-04 +4.8000E-01 4.1398E-04 +5.2000E-01 4.1184E-04 +5.6000E-01 4.0957E-04 +6.0000E-01 4.0717E-04 +6.4000E-01 4.0464E-04 +6.8000E-01 4.0200E-04 +7.2000E-01 3.9927E-04 +7.6000E-01 3.9646E-04 +8.0000E-01 3.9357E-04 +8.4000E-01 3.9060E-04 +8.8000E-01 3.8756E-04 +9.2000E-01 3.8445E-04 +9.6000E-01 3.8129E-04 +1.0000E+00 3.7807E-04 +1.0400E+00 3.7478E-04 +1.0800E+00 3.7145E-04 +1.1200E+00 3.6809E-04 +1.1600E+00 3.6472E-04 +1.2000E+00 3.6134E-04 +1.2400E+00 3.5792E-04 +1.2800E+00 3.5450E-04 +1.3200E+00 3.5105E-04 +1.3600E+00 3.4759E-04 +1.4000E+00 3.4412E-04 +1.4400E+00 3.4063E-04 +1.4800E+00 3.3713E-04 +1.5200E+00 3.3365E-04 +1.5600E+00 3.3019E-04 +1.6000E+00 3.2674E-04 +1.6400E+00 3.2331E-04 +1.6800E+00 3.1988E-04 +1.7200E+00 3.1646E-04 +1.7600E+00 3.1306E-04 +1.8000E+00 3.0968E-04 +1.8400E+00 3.0628E-04 +1.8800E+00 3.0291E-04 +1.9200E+00 2.9956E-04 +1.9600E+00 2.9627E-04 +2.0000E+00 2.9300E-04 +2.0400E+00 2.8976E-04 +2.0800E+00 2.8654E-04 +2.1200E+00 2.8335E-04 +2.1600E+00 2.8020E-04 +2.2000E+00 2.7706E-04 +2.2400E+00 2.7393E-04 +2.2800E+00 2.7084E-04 +2.3200E+00 2.6779E-04 +2.3600E+00 2.6478E-04 +2.4000E+00 2.6182E-04 +2.4400E+00 2.5889E-04 +2.4800E+00 2.5600E-04 +2.5200E+00 2.5313E-04 +2.5600E+00 2.5030E-04 +2.6000E+00 2.4749E-04 +2.6400E+00 2.4469E-04 +2.6800E+00 2.4194E-04 +2.7200E+00 2.3923E-04 +2.7600E+00 2.3656E-04 +2.8000E+00 2.3394E-04 +2.8400E+00 2.3135E-04 +2.8800E+00 2.2879E-04 +2.9200E+00 2.2626E-04 +2.9600E+00 2.2377E-04 +3.0000E+00 2.2129E-04 +3.0400E+00 2.1883E-04 +3.0800E+00 2.1641E-04 +3.1200E+00 2.1402E-04 +3.1600E+00 2.1169E-04 +3.2000E+00 2.0939E-04 +3.2400E+00 2.0712E-04 +3.2800E+00 2.0488E-04 +3.3200E+00 2.0267E-04 +3.3600E+00 2.0049E-04 +3.4000E+00 1.9832E-04 +3.4400E+00 1.9617E-04 +3.4800E+00 1.9405E-04 +3.5200E+00 1.9197E-04 +3.5600E+00 1.8992E-04 +3.6000E+00 1.8792E-04 +3.6400E+00 1.8594E-04 +3.6800E+00 1.8399E-04 +3.7200E+00 1.8206E-04 +3.7600E+00 1.8016E-04 +3.8000E+00 1.7827E-04 +3.8400E+00 1.7638E-04 +3.8800E+00 1.7454E-04 +3.9200E+00 1.7272E-04 +3.9600E+00 1.7094E-04 diff --git a/utils/mdanalysis/mdanalysis.py b/utils/mdanalysis/mdanalysis.py new file mode 100644 index 00000000..6e9bb8e0 --- /dev/null +++ b/utils/mdanalysis/mdanalysis.py @@ -0,0 +1,1254 @@ +import os +import re +import sys +import numpy as np +from scipy.signal import correlate +from scipy.spatial.distance import pdist, squareform +import matplotlib.pyplot as plt +from datetime import datetime +import time +import math + +class RunInfo: + def __init__(self): + self.cell = None + self.dt_step = None + self.nelem = None + self.natom = None + self.natom_elem = None + self.mass = None + self.ion_temp = None + self.volume = None + +class MDTrajInfo: + def __init__(self): + self.P_el = None + self.P_io = None + self.uen = None + self.ken = None + self.pos = None + self.velocity = None + self.stress_el = None + self.stress_io = None + +class ParamsClass: + def __init__(self): + self.system_name = None + self.n_folders = None + self.folder_path_sims = None + self.n_sims_folders = None + + self.n_equil = None + + self.pcf_flag = 0 + self.range_pcf = None + self.size_hist_pcf = None + + self.selfD_flag = 0 + self.selfD_block_len = None + + + self.interD_flag = 0 + self.interD_block_len = None + + + self.viscosity_flag = 0 + self.viscosity_block_len = None + + self.ien_flag = 1 + self.pres_flag = 0 + +def read_parameters(file_path='./input.params'): + with open(file_path,'r') as f_params: + f_params_content = [ line.strip() for line in f_params ] + + for line in f_params_content: + if re.findall('SYSTEM_NAME:', line) ==['SYSTEM_NAME:']: + system_name = line.split(':')[1].split()[0] + break + + for line in f_params_content: + if re.findall('N_FOLDERS:', line) ==['N_FOLDERS:']: + n_folders = int(line.split(':')[1].split()[0]) + break + + for line in f_params_content: + if re.findall('FOLDER_PATH_SIMULATIONS:', line) ==['FOLDER_PATH_SIMULATIONS:']: + folder_path_sims = line.split(':')[1].split('#')[0].split() + break + + for line in f_params_content: + if re.findall('N_SIMULATIONS_FOLDER:', line) ==['N_SIMULATIONS_FOLDER:']: + n_sims_folders = line.split(':')[1].split('#')[0].split() + for i in range(len(n_sims_folders)): + n_sims_folders[i] = int(n_sims_folders[i]) + break + + for line in f_params_content: + if re.findall('N_EQUIL:', line) ==['N_EQUIL:']: + n_equil = int(line.split(':')[1].split()[0]) + break + + for line in f_params_content: + if re.findall('PCF_FLAG:', line) ==['PCF_FLAG:']: + pcf_flag = int(line.split(':')[1].split()[0]) + break + + + for line in f_params_content: + if re.findall('RANGE_PCF:', line) ==['RANGE_PCF:']: + range_pcf = float(line.split(':')[1].split()[0]) + break + + for line in f_params_content: + if re.findall('SIZE_HIST_PCF:', line) ==['SIZE_HIST_PCF:']: + size_hist_pcf = int(line.split(':')[1].split()[0]) + break + + for line in f_params_content: + if re.findall('SELF_DIFFUSION_FLAG:', line) ==['SELF_DIFFUSION_FLAG:']: + selfD_flag = int(line.split(':')[1].split()[0]) + break + + for line in f_params_content: + if re.findall('BLOCK_LENGTH_SELF_DIFFUSION:', line) ==['BLOCK_LENGTH_SELF_DIFFUSION:']: + # selfD_block_len = int(line.split(':')[1].split()[0]) + selfD_block_len = list(map(int, re.findall(r'\d+', line))) + break + + for line in f_params_content: + if re.findall('INTER_DIFFUSION_FLAG:', line) ==['INTER_DIFFUSION_FLAG:']: + interD_flag = int(line.split(':')[1].split()[0]) + break + + for line in f_params_content: + if re.findall('BLOCK_LENGTH_INTER_DIFFUSION:', line) ==['BLOCK_LENGTH_INTER_DIFFUSION:']: + interD_block_len = int(line.split(':')[1].split()[0]) + break + + for line in f_params_content: + if re.findall('VISCOSITY_FLAG:', line) ==['VISCOSITY_FLAG:']: + viscosity_flag = int(line.split(':')[1].split()[0]) + break + + for line in f_params_content: + if re.findall('BLOCK_LENGTH_VISCOSITY:', line) ==['BLOCK_LENGTH_VISCOSITY:']: + viscosity_block_len = int(line.split(':')[1].split()[0]) + break + + for line in f_params_content: + if re.findall('BLOCK_LENGTH_VISCOSITY:', line) ==['BLOCK_LENGTH_VISCOSITY:']: + viscosity_block_len = int(line.split(':')[1].split()[0]) + break + + for line in f_params_content: + if re.findall('INTERNAL_ENERGY_FLAG:', line) ==['INTERNAL_ENERGY_FLAG:']: + ien_flag = int(line.split(':')[1].split()[0]) + break + + for line in f_params_content: + if re.findall('PRESSURE_FLAG:', line) ==['PRESSURE_FLAG:']: + pres_flag = int(line.split(':')[1].split()[0]) + break + + parameters = ParamsClass() + + parameters.system_name = system_name + parameters.n_folders = n_folders + parameters.folder_path_sims = folder_path_sims + parameters.n_sims_folders = n_sims_folders + + parameters.n_equil = n_equil + + parameters.pcf_flag = pcf_flag + parameters.range_pcf = range_pcf + parameters.size_hist_pcf = size_hist_pcf + + parameters.selfD_flag = selfD_flag + parameters.selfD_block_len = selfD_block_len + + + parameters.interD_flag = interD_flag + parameters.interD_block_len = interD_block_len + + + parameters.viscosity_flag = viscosity_flag + parameters.viscosity_block_len = viscosity_block_len + + parameters.ien_flag = ien_flag + parameters.pres_flag = pres_flag + + return parameters + +def read_out(fname): + with open(fname,'r') as f_out: + f_out_content = [ line.strip() for line in f_out ] + + count = 0 + for line in f_out_content: + if re.findall('MD_TIMESTEP', line) ==['MD_TIMESTEP']: + temp = re.findall(r'\b\d+(?:\.\d+)?\b', line) + dt_step = float(temp[0]) + break + count=count+1 + + count = 0 + for line in f_out_content: + if re.findall('Total number of atom types', line) ==['Total number of atom types']: + temp = re.findall('\d+', line) + nelem = int(temp[0]) + break + count=count+1 + + natom = 0 + natom_elem = [] + mass = [] + cell = [] + + count = 0 + for line in f_out_content: + if re.findall('CELL:', line) ==['CELL:']: + temp = re.findall('\d+\.\d+', line) + cell = [float(temp[0]), float(temp[1]), float(temp[2])] + break + count=count+1 + + count = 0 + for line in f_out_content: + if re.findall('Total number of atoms', line) ==['Total number of atoms']: + temp = re.findall('\d+', line) + natom = int(temp[0]) + break + count=count+1 + + if (nelem > 1): + count = 0 + for line in f_out_content: + if re.findall('Number of atoms of type', line) ==['Number of atoms of type']: + temp = re.findall('\d+', line) + natom_elem.append(int(temp[1])) + if (len(natom_elem)==nelem): + break + count=count+1 + + if sum(natom_elem) != natom: + print(natom_elem, natom) + print("Total number of atoms not matching the sum of atoms of each atom type!\n") + exit(1) + else: + natom_elem.append(natom) + + mass = [] + for line in f_out_content: + if re.findall('Atomic mass', line) ==['Atomic mass']: + temp = re.findall(r'\b\d+(?:\.\d+)?\b', line) + mass.append(float(temp[0])) + break + count=count+1 + + count = 0 + for line in f_out_content: + if re.findall('ION_TEMP', line) ==['ION_TEMP']: + temp = re.findall(r'\b\d+(?:\.\d+)?\b', line) + ion_temp = float(temp[0]) + break + count=count+1 + + count = 0 + for line in f_out_content: + if re.findall('Volume', line) ==['Volume']: + temp = re.findall('-?\d\.\d+[Ee][+\-]\d\d?', line) + volume = float(temp[0]) + break + count=count+1 + + run_info = RunInfo() + + run_info.cell = cell + run_info.dt_step = dt_step + run_info.nelem = nelem + run_info.natom = natom + run_info.natom_elem = natom_elem + run_info.mass = mass + run_info.ion_temp = ion_temp + run_info.volume = volume + + return run_info + +def read_aimd(fname, natom): + with open(fname,'r') as f_aimd: + f_aimd_content = [ line.strip() for line in f_aimd ] + + os.system("grep ':PRES:' "+fname+" > press_el.txt") + os.system("sed -i 's/:PRES://g' press_el.txt") + + os.system("grep ':PRESIG:' "+fname+" > press_io.txt") + os.system("sed -i 's/:PRESIG://g' press_io.txt") + + os.system("grep ':UEN:' "+fname+" > uen.txt") + os.system("sed -i 's/:UEN://g' uen.txt") + + os.system("grep ':KENIG:' "+fname+" > ken.txt") + os.system("sed -i 's/:KENIG://g' ken.txt") + + + os.system("grep -A "+str(natom)+" ':R:' "+fname+" > pos.txt") + os.system("sed -i 's/:R://g' pos.txt") + os.system("sed -i 's/--//g' pos.txt") + + + os.system("grep -A "+str(natom)+" ':V:' "+fname+" > vel.txt") + os.system("sed -i 's/:V://g' vel.txt") + os.system("sed -i 's/--//g' vel.txt") + + os.system("grep -A 3 ':STRESS:' "+fname+" > str_el.txt") + os.system("sed -i 's/:STRESS://g' str_el.txt") + os.system("sed -i 's/--//g' str_el.txt") + + os.system("grep -A 3 ':STRIO:' "+fname+" > str_io.txt") + os.system("sed -i 's/:STRIO://g' str_io.txt") + os.system("sed -i 's/--//g' str_io.txt") + + P_el = np.loadtxt('press_el.txt') + P_io = np.loadtxt('press_io.txt') + + uen = np.loadtxt('uen.txt') + ken = np.loadtxt('ken.txt') + + pos = np.loadtxt('pos.txt') + velocity = np.loadtxt('vel.txt') + + stress_el = np.loadtxt('str_el.txt') + stress_io = np.loadtxt('str_io.txt') + + os.system("rm press_el.txt press_io.txt uen.txt ken.txt pos.txt vel.txt str_el.txt str_io.txt") + # os.system("rm press_el.txt press_io.txt pos.txt vel.txt str_el.txt str_io.txt") + + md_info = MDTrajInfo() + + md_info.P_el = P_el + md_info.P_io = P_io + + md_info.uen = uen + md_info.ken = ken + + md_info.pos = pos + md_info.velocity = velocity + + md_info.stress_el = stress_el + md_info.stress_io = stress_io + + return md_info +def get_Pel_out(fname): + + + os.system("grep 'Pressure' "+fname+" > press_el.txt") + os.system("sed -i 's/Pressure//g' press_el.txt") + os.system("sed -i 's/(GPa)//g' press_el.txt") + os.system("sed -i 's/://g' press_el.txt") + + P_el = np.loadtxt('press_el.txt') + + return P_el + + +def get_equilibriation_step(data, tol=0.1): + cumulative_avg = np.cumsum(data) / np.arange(1, len(data) + 1) + + equilibration_time_index = np.where(np.abs(np.diff(cumulative_avg)) < tol)[0][0] + + # N_step = len(data) + # array = list(range(100, 2100, 100)) + # mean_old = np.mean(data) + # for i in range(len(array)): + # mean = np.mean(data[array[i]:-1]) + # print(mean_old, mean, np.abs(mean-mean_old), np.abs(mean)*tol*0.01) + # if np.abs(mean-mean_old)< np.abs(mean)*tol*0.01: + # Equil_step = array[i] + # break + # mean_old = mean + return equilibration_time_index + + #TODO + +def get_mean(data): + return np.mean(data) + #TODO + +def blocking_method(data, block_size): + n = len(data) + # block_size = n // num_blocks + num_blocks = n // block_size + block_means = np.zeros(num_blocks) + + for i in range(num_blocks): + start = i * block_size + end = start + block_size + block_means[i] = np.mean(data[start:end]) + + mean_of_blocks = np.mean(block_means) + variance_of_blocks = np.var(block_means, ddof=1) # Unbiased variance estimator + + std_dev = np.sqrt(variance_of_blocks / num_blocks) + + return mean_of_blocks, std_dev + +def find_stagnation_point(arr, threshold=0.05): + n = len(arr) + for i in range(1, n): + # Calculate the percentage change + percentage_change = (arr[i] - arr[i-1]) / arr[i-1] + # Check if the growth is less than or equal to the threshold or if it decreases + if percentage_change <= threshold: + return i + return -1 # Return -1 if no stagnation point is found + + +def get_error_bar_scalar_blocking_method(data): + + total_len = len(data) + + max_b_size = int(math.log(total_len) / math.log(2)) - 1 + bsize = list(range(0, max_b_size, 1)) + errors = [] + means = [] + + + block_error_data = [] + for i in range(len(bsize)): + mean_of_blocks, std_dev = blocking_method(data, int(pow(2, bsize[i]))) + block_error_data.append([int(pow(2, bsize[i])), mean_of_blocks, std_dev]) + errors.append(std_dev) + means.append(mean_of_blocks) + + + + thresh = np.arange(0.01, 0.41, 0.01) + for i in range(len(thresh)): + idx = find_stagnation_point(errors, thresh[i]) + if (idx != -1): + continue + error_bar = errors[idx] + + + return error_bar, block_error_data + +def get_vacf_selfD(data, natom, dt, numStepLength, startStepInter): + totalNumStepLength = data.shape[0] + firstStart = 0 + numStartStep = (totalNumStepLength - firstStart - numStepLength) // startStepInter + 1 + + lengthStep = (dt*1E-15)/(2.4188843265857E-17) # 1fs=?atu + unitCoeff = 1.157676 + + # Initialize arrays + vacfWithTime = np.zeros((numStepLength, numStartStep)) + vacfWithTime_norm1 = np.zeros((numStepLength, numStartStep)) + diffWithTime = np.zeros((numStepLength, numStartStep)) + + D_collect = [] + # Calculate VACF and diffusion + for n in range(numStartStep): + startStep = firstStart + startStepInter * n + for i in range(startStep, startStep + numStepLength): + # Calculate the VACF for this step + vacfWithTime[i - startStep, n] = np.sum(np.sum(data[i] * data[startStep], axis=1), axis=0) + vacfWithTime_norm1[i - startStep, n] = np.sum(np.sum(data[i] * data[startStep], axis=1), axis=0) / \ + np.sum(np.sum(data[startStep] * data[startStep], axis=1), axis=0) + + # Calculate the diffusion with time + diffWithTime[:, n] = np.cumsum(vacfWithTime[:, n]) * lengthStep / (3 * natom) * unitCoeff + D_collect.append(diffWithTime[int(numStepLength*0.95), n]) + + # Averages + avgDiffWithTime = np.sum(diffWithTime, axis=1) / numStartStep + vacfWithTime_norm = np.sum(vacfWithTime_norm1, axis=1) / numStartStep + avgVacf = np.sum(vacfWithTime, axis=1) / (numStartStep * natom) + + # Cumulative sum for plotting + diffWithTimeAvg = np.cumsum(avgVacf) * lengthStep / 3 * unitCoeff + + # Time array for plotting + time_array = np.arange(numStepLength) * dt + + # Get D at 95% of the block length + D_mean = np.mean(D_collect) + error_bar_D, block_error_data_D = get_error_bar_scalar_blocking_method(D_collect) + + + return time_array, avgVacf, vacfWithTime_norm, diffWithTimeAvg, D_mean, error_bar_D, block_error_data_D + +# https://journals.aps.org/pra/abstract/10.1103/PhysRevA.36.1779 +def get_vacf_interD(data, natom, cE1, cE2, dt, numStepLength, startStepInter): + firstStart = 0 + totalNumStepLength = data.shape[0] + numStartStep = (totalNumStepLength - firstStart - numStepLength) // startStepInter + 1 + + lengthStep = (dt*1E-15)/(2.4188843265857E-17) # 1fs=?atu + unitCoeff = 1.157676/(cE1 * cE2) + + # Initialize arrays + vacfWithTime = np.zeros((numStepLength, numStartStep)) + vacfWithTime_norm1 = np.zeros((numStepLength, numStartStep)) + diffWithTime = np.zeros((numStepLength, numStartStep)) + + D_collect = [] + # Calculate VACF and diffusion + for n in range(numStartStep): + startStep = firstStart + startStepInter * n + for i in range(startStep, startStep + numStepLength): + # Calculate the VACF for this step + vacfWithTime[i - startStep, n] = np.sum(data[i] * data[startStep]) + vacfWithTime_norm1[i - startStep, n] = np.sum(data[i] * data[startStep]) / \ + np.sum(data[startStep] * data[startStep]) + + # Calculate the diffusion with time + diffWithTime[:, n] = np.cumsum(vacfWithTime[:, n]) * lengthStep / (3* natom) * unitCoeff + D_collect.append(diffWithTime[int(numStepLength*0.95), n]) + + # Averages + avgDiffWithTime = np.sum(diffWithTime, axis=1) / numStartStep + vacfWithTime_norm = np.sum(vacfWithTime_norm1, axis=1) / numStartStep + avgVacf = np.sum(vacfWithTime, axis=1) / (numStartStep* natom) + + # Cumulative sum for plotting + diffWithTimeAvg = np.cumsum(avgVacf) * lengthStep / 3 * unitCoeff + + # Time array for plotting + time_array = np.arange(numStepLength) * dt + + # Get D at 95% of the block length + D_mean = np.mean(D_collect) + error_bar_D, block_error_data_D = get_error_bar_scalar_blocking_method(D_collect) + + return time_array, avgVacf, diffWithTimeAvg, D_mean, error_bar_D, block_error_data_D + + +def get_sacf_viscosity(data, dt, volumeBohr, ion_T, numStepLength, startStepInter): + + # Constants + Bohr3 = (5.29177210903e-11) ** 3 # 1 Bohr^3 = ? m^3 + volume = volumeBohr * Bohr3 # in m^3 + K_BmulT = 1.380649e-23 * ion_T # J/K*K, in J + unit = 10 ** 3 # (GPa^2*fs)/J*m^3 = 10^3 Pa*s + + firstStart = 0 + totalNumStepLength = data.shape[0] # 24000 + numStartStep = (totalNumStepLength - numStepLength) // startStepInter + 1 + + # Initialize arrays + sacfWithTime = np.zeros((numStepLength, numStartStep)) + viscWithTime = np.zeros((numStepLength, numStartStep)) + + eta_collect = [] + # Calculate SACF and viscosity + for n in range(numStartStep): + startStep = firstStart + startStepInter * n + for i in range(startStep, startStep + numStepLength): + sacfWithTime[i - startStep, n] = np.dot(data[i], data[startStep]) + + # Integrate over time + intsacf = np.cumsum(sacfWithTime[:, n]) * dt + viscWithTime[:, n] = intsacf / 5 * (volume / K_BmulT) * unit # in Pa*s + eta_collect.append(viscWithTime[int(numStepLength*0.95), n]) + + # Averages + avgSacf = np.sum(sacfWithTime, axis=1) / (numStartStep * 5) + avgViscWithTime = np.sum(viscWithTime, axis=1) / numStartStep + # Time array for plotting + time_array = np.arange(numStepLength) * dt + + # Get eta at 95% of the block length + eta_mean = np.mean(eta_collect) + error_bar_eta, block_error_data_eta = get_error_bar_scalar_blocking_method(eta_collect) + + return time_array, avgSacf, avgViscWithTime, eta_mean, error_bar_eta, block_error_data_eta + +# Pair Correlation Function => +# Input variables: +# equilStep = time step at which equilibration is achieved (will collect +# data after this step) +# stepPcf = intervals at which data is to be used to plot pcf +# limitPcf = total number of time steps to be used for pcf +# histPcf = count the number of atoms in a spherical shell of thickness +# deltaR +# sizeHistPcf = total number of spherical shells to be considered +# rangePcf = maximum radial distance to be considered +# cells = vector comprising of length of unit cells +# pos = an array of size [tn_atoms*n_ts,3] containing atomic positions for all time steps +# n_types = number of atom types +# typ_natm = an array containing number of atoms of each type + +# Output variables: +# Pcf: pair correlation function for different radial distances +def pcf(equilStep, stepPcf, limitPcf, sizeHistPcf, rangePcf, cells, pos, n_types, typ_natm): + tn_atoms = sum(typ_natm) + n_ts = pos.shape[0] // tn_atoms + last = stepPcf * limitPcf + equilStep + if last > n_ts: + raise ValueError(f'Error: "{limitPcf} time steps for calculating PCF @ steps of {stepPcf} are unavailable!"') + + Traj = pos.reshape((n_ts, tn_atoms, 3)) + atm_filter = Traj[equilStep:last:stepPcf] + deltaR = rangePcf / sizeHistPcf + npcf = n_types * n_types + histPcf = np.zeros((sizeHistPcf, npcf)) + Pcf = np.zeros((sizeHistPcf, npcf)) + seq = np.arange(0.5, sizeHistPcf, 1) + volume = np.prod(cells) + count = 0 + + + for typ in range(n_types): + for j1 in range(count, count + typ_natm[typ]): + for j2 in range(j1 + 1, count + typ_natm[typ]): + dr = np.abs(atm_filter[:, j1, :] - atm_filter[:, j2, :]) + dr[:, 0][dr[:, 0] > 0.5 * cells[0]] -= cells[0] + dr[:, 1][dr[:, 1] > 0.5 * cells[1]] -= cells[1] + dr[:, 2][dr[:, 2] > 0.5 * cells[2]] -= cells[2] + rr = np.sqrt(np.sum(dr**2, axis=1)) + n = np.ceil(rr[rr < rangePcf] / deltaR).astype(int) + if len(n) > 0: + element, counts = np.unique(n, return_counts=True) + histPcf[element - 1, typ] += counts + + count += typ_natm[typ] + normfac = volume / (2 * np.pi * (deltaR**3) * typ_natm[typ]**2 * limitPcf) + Pcf[:, typ] = (histPcf[:, typ] * normfac) / (seq**2) + + + cc = n_types + count = 0 + + for typ1 in range(n_types): + count2 = 0 + for typ2 in range(n_types): + if typ1 != typ2: + for j1 in range(count, count + typ_natm[typ1]): + for j2 in range(count2, count2 + typ_natm[typ2]): + dr = np.abs(atm_filter[:, j1, :] - atm_filter[:, j2, :]) + dr[:, 0][dr[:, 0] > 0.5 * cells[0]] -= cells[0] + dr[:, 1][dr[:, 1] > 0.5 * cells[1]] -= cells[1] + dr[:, 2][dr[:, 2] > 0.5 * cells[2]] -= cells[2] + rr = np.sqrt(np.sum(dr**2, axis=1)) + n = np.ceil(rr[rr < rangePcf] / deltaR).astype(int) + if len(n) > 0: + element, counts = np.unique(n, return_counts=True) + histPcf[element - 1, cc] += counts + + normfac = volume / (2 * np.pi * (deltaR**3) * typ_natm[typ1] * typ_natm[typ2] * limitPcf) + Pcf[:, cc] = (histPcf[:, cc] * normfac) / (seq**2) + cc += 1 + + count2 += typ_natm[typ2] + count += typ_natm[typ1] + + radial_grid = np.arange(0, rangePcf, deltaR) + return Pcf, radial_grid + +def merge_md_info(md_info_collect, nsims): + md_info_merged = MDTrajInfo() + + i = 0 + md_info_merged.P_el = md_info_collect[i].P_el + md_info_merged.P_io = md_info_collect[i].P_io + md_info_merged.uen = md_info_collect[i].uen + md_info_merged.ken = md_info_collect[i].ken + md_info_merged.pos = md_info_collect[i].pos + md_info_merged.velocity = md_info_collect[i].velocity + md_info_merged.stress_el = md_info_collect[i].stress_el + md_info_merged.stress_io = md_info_collect[i].stress_io + + for i in range(nsims-1): + md_info_temp = md_info_collect[i+1] + + md_info_merged.P_el.append(md_info_temp.P_el) + md_info_merged.P_io.append(md_info_temp.P_io) + md_info_merged.fen.append(md_info_temp.fen) + md_info_merged.ken.append(md_info_temp.ken) + md_info_merged.pos.append(md_info_temp.pos) + md_info_merged.velocity.append(md_info_temp.velocity) + md_info_merged.stress_el.append(md_info_temp.stress_el) + md_info_merged.stress_io.append(md_info_temp.stress_io) + + return md_info_merged + +def plotter(x, y, xlabel, ylabel, plot_title, fig_name): + plt.figure() # Create a new figure + plt.plot(x, y, linewidth=1.4) # Plot x and y with circle markers + plt.title(plot_title) # Set the plot title + plt.xlabel(xlabel) # You can customize the labels + plt.ylabel(ylabel) + + plt.grid(True) # Enable grid + plt.savefig(fig_name, dpi=300) # Save the figure with the provided file name + plt.close() # Close the plot to free up memory + + +if __name__ == "__main__": + + homedir = os.getcwd() + # Reading input parameter file + params_input_fname = sys.argv[1:][0] + + parameters = read_parameters(params_input_fname) + + + + + fid_out = open(parameters.system_name+".MDanalysis.out","w") + + now = datetime.now() + date_time = now.strftime("%m/%d/%Y, %H:%M:%S") + + fid_out.write("*************************************************************************** \n") + fid_out.write("* MD analysis (Version 05 Sept 2024) *\n* Date: "+date_time+" * \n") + fid_out.write("*************************************************************************** \n") + + fid_out.write("Inputs:\n") + with open(params_input_fname, 'r') as file_in: + content = file_in.read() + fid_out.write(content) + fid_out.write("*************************************************************************** \n") + + + + + # Number of steps in the beginning for equilibriation + N_equil = parameters.n_equil + + # Reading .out and .aimd files + list_run_info = [] + list_md_info = [] + + + for i in range(parameters.n_folders): + os.chdir(parameters.folder_path_sims[i]) + fout_names = [f"{parameters.system_name}.out"] + [f"{parameters.system_name}.out_{i:02d}" for i in range(1, parameters.n_sims_folders[i])] + faimd_names = [f"{parameters.system_name}.aimd"] + [f"{parameters.system_name}.aimd_{i:02d}" for i in range(1, parameters.n_sims_folders[i])] + + run_info = read_out(fout_names[0]) + + list_run_info.append(run_info) + + md_info_collect = [] + + for j in range(parameters.n_sims_folders[i]): + P_el_temp = get_Pel_out(fout_names[j]) + md_info = read_aimd(faimd_names[j], run_info.natom) + # md_info.P_el = P_el_temp + md_info_collect.append(md_info) + + md_info_merged = merge_md_info(md_info_collect, parameters.n_sims_folders[i]) + list_md_info.append(md_info_merged) + os.chdir(homedir) + + # Internal energy = UEN + KENIG + if (parameters.ien_flag): + fid_out.write("Internal energy (UEN + KENIG):\n") + if (parameters.n_folders==1): + + error_bar_ien, block_error_data_ien = get_error_bar_scalar_blocking_method(list_md_info[0].uen[N_equil:] + list_md_info[0].ken[N_equil:]) + mean_ien = np.mean(list_md_info[0].uen[N_equil:] + list_md_info[0].ken[N_equil:]) + fid_out.write(f"Mean of internal energy [ha/atom]: {mean_ien:.9E}\n") + fid_out.write(f"Error bar of internal energy [ha/atom]: {error_bar_ien:.3E}\n") + fid_temp = open("block_error_IEN.txt","w") + fid_temp.write("block-length mean std-dev\n") + for i in range(len(block_error_data_ien)): + fid_temp.write(f"{block_error_data_ien[i][0]:.3E} {block_error_data_ien[i][1]:.3E} {block_error_data_ien[i][2]:.3E}\n") + fid_temp.close() + + else: + means_ien_collect = [] + for i in range(parameters.n_folders): + means_ien_collect.append(np.mean(list_md_info[i].uen[N_equil:] + list_md_info[i].ken[N_equil:])) + + mean_ien = np.mean(means_ien_collect) + error_bar_ien = np.std(means_ien_collect, ddof=1)/np.sqrt(parameters.n_folders) + + + fid_out.write(f"Mean of internal energy [ha/atom]: {mean_ien:.9E}\n") + fid_out.write(f"Error bar of internal energy [ha/atom]: {error_bar_ien:.3E}\n") + + fid_out.write("Means from different folder runs [ha/atom]:\n") + for i in range(parameters.n_folders): + fid_out.write(f"{means_ien_collect[i]:.9E}, ") + fid_out.write("\n") + + + # Pressure = PRES + PRESIG + if (parameters.pres_flag): + fid_out.write("*************************************************************************** \n") + fid_out.write("Pressure (PRES + PRESIG):\n") + if (parameters.n_folders==1): + error_bar_pres, block_error_data_pres = get_error_bar_scalar_blocking_method( + list_md_info[0].P_el[N_equil:] + list_md_info[0].P_io[N_equil:] + ) + mean_pres = np.mean(list_md_info[0].P_el[N_equil:] + list_md_info[0].P_io[N_equil:]) + fid_out.write(f"Mean of pressure [GPa]: {mean_pres:.9E}\n") + fid_out.write(f"Error bar of pressure [GPa]: {error_bar_pres:.3E}\n") + fid_temp = open("block_error_pressure.txt","w") + fid_temp.write("block-length mean std-dev\n") + for i in range(len(block_error_data_ien)): + fid_temp.write(f"{block_error_data_pres[i][0]:.3E} {block_error_data_pres[i][1]:.6E} {block_error_data_pres[i][2]:.3E}\n") + fid_temp.close() + else: + means_pres_collect = [] + for i in range(parameters.n_folders): + means_pres_collect.append(np.mean(list_md_info[i].P_el[N_equil:] + list_md_info[i].P_io[N_equil:])) + + mean_pres = np.mean(means_pres_collect) + error_bar_pres = np.std(means_pres_collect, ddof=1)/np.sqrt(parameters.n_folders) + + fid_out.write(f"Mean of pressure [GPa]: {mean_pres:.9E}\n") + fid_out.write(f"Error bar of pressure [GPa]: {error_bar_pres:.3E}\n") + + fid_out.write("Means from different folder runs [GPa]:\n") + for i in range(parameters.n_folders): + fid_out.write(f"{means_pres_collect[i]:.9E}, ") + fid_out.write("\n") + + + # Self-diffusion coefficient + + if (parameters.selfD_flag): + fid_out.write("*************************************************************************** \n") + fid_out.write("Self diffusion coefficient:\n") + selfD_mean = np.zeros(list_run_info[0].nelem) + selfD_errorbar = np.zeros(list_run_info[0].nelem) + + if (parameters.n_folders==1): + N_MD = len(list_md_info[0].uen) + velocity = list_md_info[0].velocity.reshape(N_MD, list_run_info[0].natom, 3) + velocity = velocity[N_equil: ,:, :] + + vacf_mean = [] + D_t_mean = [] + + time_array_collect = [] + start_idx = 0 + for i in range(list_run_info[0].nelem): + end_idx = start_idx + list_run_info[0].natom_elem[i] + time_array, avgVacf, vacfWithTime_norm, diffWithTimeAvg, D_mean, error_bar_D, block_error_data_D = get_vacf_selfD( + velocity[:, start_idx:end_idx,:], + list_run_info[0].natom_elem[i], + list_run_info[0].dt_step, + parameters.selfD_block_len[i], + int(0.1*parameters.selfD_block_len[i]) + ) + vacf_mean.append(avgVacf) + D_t_mean.append(diffWithTimeAvg) + time_array_collect.append(time_array) + start_idx = end_idx + selfD_mean[i] = D_mean + selfD_errorbar[i] = error_bar_D + + # fid_vacf = open("vacf.txt","w") + # fid_vacf.write("t[fs] VACF-for-different-elementsCF\n") + # for i in range(len(time_array)): + # fid_vacf.write(f"{time_array[i]:.4E} ") + # for j in range(list_run_info[0].nelem): + # fid_vacf.write(f"{vacf_mean[j][i]:.4E} ") + # fid_vacf.write("\n") + # fid_vacf.close() + + for i in range(list_run_info[0].nelem): + fid_vacf = open("vacf_"+str(i)+".txt","w") + fid_vacf.write("t[fs] VACF\n") + for j in range(len(time_array_collect[i])): + fid_vacf.write(f"{time_array_collect[i][j]:.4E} {vacf_mean[i][j]:.4E}\n") + fid_vacf.close() + + for i in range(list_run_info[0].nelem): + fid_D_t = open("D_t_"+str(i)+".txt","w") + fid_D_t.write("t[fs] D_t\n") + for j in range(len(time_array_collect[i])): + fid_D_t.write(f"{time_array_collect[i][j]:.4E} {diffWithTimeAvg[i][j]:.4E}\n") + fid_D_t.close() + + + + # fid_D_t = open("D_t.txt","w") + # fid_D_t.write("t[fs] D(t) for elements\n") + # for i in range(len(time_array_collect[i])): + # fid_D_t.write(f"{time_array_collect[i]:.4E} ") + # for j in range(list_run_info[0].nelem): + # fid_D_t.write(f"{diffWithTimeAvg[j][i]:.4E} ") + # fid_D_t.write("\n") + # fid_D_t.close() + + for j in range(list_run_info[0].nelem): + plotter(time_array_collect[j], D_t_mean[j], 'time [fs]', 'D(t) for element '+str(j), 'D_t_'+str(j), 'D_t_'+str(j)) + + fid_out.write("Self diffusion coefficients [cm^2/s]: \n") + for i in range(list_run_info[0].nelem): + fid_out.write(f"{selfD_mean[i]:.4E}, ") + fid_out.write("\n") + fid_out.write("Self diffusion coefficients error bar[cm^2/s]: \n") + for i in range(list_run_info[0].nelem): + fid_out.write(f"{selfD_errorbar[i]:.4E}, ") + fid_out.write("\n") + fid_block_D = open("block_error_D.txt","w") + for i in range(len(block_error_data_D)): + fid_block_D.write(f"{block_error_data_D[i][0]:.6E} {block_error_data_D[i][1]:.6E} {block_error_data_D[i][2]:.6E}\n") + fid_block_D.close() + + else: + selfD_mean_temp = np.zeros((list_run_info[0].nelem, parameters.n_folders)) + + + vacf_collect = [] + D_t_collect = [] + for j in range(parameters.n_folders): + N_MD = len(list_md_info[j].uen) + velocity = list_md_info[j].velocity.reshape(N_MD, list_run_info[j].natom, 3) + velocity = velocity[N_equil: ,:, :] + vacf_temp = [] + D_t_temp = [] + start_idx = 0 + time_array_collect = [] + for i in range(list_run_info[0].nelem): + end_idx = start_idx + list_run_info[0].natom_elem[i] + time_array, avgVacf, vacfWithTime_norm, diffWithTimeAvg, D_mean, error_bar_D, block_error_data_D = get_vacf_selfD( + velocity[:, start_idx:end_idx,:], + list_run_info[0].natom_elem[i], + list_run_info[0].dt_step, + parameters.selfD_block_len[i], + int(0.1*parameters.selfD_block_len[i]) + ) + time_array_collect.append(time_array) + vacf_temp.append(avgVacf) + D_t_temp.append(diffWithTimeAvg) + start_idx = end_idx + selfD_mean_temp[i, j] = D_mean + vacf_collect.append(vacf_temp) + D_t_collect.append(D_t_temp) + + vacf_mean = [] + D_t_mean = [] + + for i in range(list_run_info[0].nelem): + vacf_temp = np.zeros(len(vacf_collect[j][i])) + D_t_temp = np.zeros(len(D_t_collect[j][i])) + for j in range(parameters.n_folders): + vacf_temp = vacf_temp + vacf_collect[j][i] + D_t_temp = D_t_temp + D_t_collect[j][i] + vacf_temp = vacf_temp/parameters.n_folders + D_t_temp = D_t_temp/parameters.n_folders + vacf_mean.append(vacf_temp) + D_t_mean.append(D_t_temp) + + for i in range(list_run_info[0].nelem): + fid_vacf = open("vacf_"+str(i)+".txt","w") + fid_vacf.write("t[fs] VACF\n") + for j in range(len(time_array_collect[i])): + fid_vacf.write(f"{time_array_collect[i][j]:.4E} {vacf_mean[i][j]:.4E}\n") + fid_vacf.close() + + + # fid_vacf = open("vacf.txt","w") + # fid_vacf.write("t[fs] VACF-for-different-elements\n") + # for i in range(len(time_array)): + # fid_vacf.write(f"{time_array[i]:.4E} ") + # for j in range(list_run_info[0].nelem): + # fid_vacf.write(f"{vacf_mean[j][i]:.4E} ") + # fid_vacf.write("\n") + # fid_vacf.close() + + for j in range(list_run_info[0].nelem): + plotter(time_array_collect[j], D_t_mean[j], 'time [fs]', 'D(t) for element '+str(j), 'D_t_'+str(j), 'D_t_'+str(j)) + + + selfD_mean = np.zeros(list_run_info[0].nelem) + selfD_errorbar = np.zeros(list_run_info[0].nelem) + + for i in range(list_run_info[0].nelem): + selfD_mean[i] = np.mean(selfD_mean_temp[i,:]) + selfD_errorbar[i] = np.std(selfD_mean_temp[i,:])/np.sqrt(parameters.n_folders) + + fid_out.write("Self diffusion coefficients [cm^2/s]: \n") + for i in range(list_run_info[0].nelem): + fid_out.write(f"{selfD_mean[i]:.4E}, ") + fid_out.write("\n") + + fid_out.write("Self diffusion coefficients error bar[cm^2/s]: \n") + for i in range(list_run_info[0].nelem): + fid_out.write(f"{selfD_errorbar[i]:.4E}, ") + fid_out.write("\n") + + # fid_out.write("Self diffusion coefficients from different folders [cm^2/s]: \n") + # for i in range(list_run_info[0].nelem): + # fid_out.write("element "+str(i)+": ") + # for j in range(parameters.n_folders): + # fid_out.write(f"{selfD_mean_temp[i][j]:.4E}, ") + # fid_out.write("\n") + + + + + # Inter-diffusion coefficient + if (parameters.interD_flag): + fid_out.write("*************************************************************************** \n") + fid_out.write("Inter diffusion coefficient:\n") + if (list_run_info[0].nelem != 2): + print('Inter diffusion coefficient is only implemented for binary systems!!\n') + exit(1) + c_E1 = run_info.natom_elem[0]/run_info.natom + c_E2 = run_info.natom_elem[1]/run_info.natom + + if (parameters.n_folders==1): + velocity = list_md_info[0].velocity.reshape(N_MD, list_run_info[0].natom, 3) + Vd = (c_E2* np.sum( + velocity[:, 0:list_run_info[0].natom_elem[0], :], axis=1 + ) - c_E1* np.sum( + velocity[:, list_run_info[0].natom_elem[0]:, :], axis=1 + )) + + time_array, avgVacf_interD, InterDiffWithTimeAvg, interD_mean, error_bar_interD, block_error_data_interD = get_vacf_interD( + Vd, + list_run_info[0].natom, + c_E1, + c_E2, + list_run_info[0].dt_step, + parameters.interD_block_len, + int(0.3*parameters.interD_block_len) + ) + + fid_vacf = open("vacf_interD.txt","w") + fid_vacf.write("t[fs] VACF\n") + for i in range(len(time_array)): + fid_vacf.write(f"{time_array[i]:%.4E} {avgVacf_interD[i]:%.4E} ") + fid_vacf.close() + + plotter(time_array, InterDiffWithTimeAvg, 'time [fs]', 'inter_D(t)', 'inter_D(t)', 'inter_D(t)') + + fid_out.write("Inter diffusion coefficients [cm^2/s]: \n") + fid_out.write(f"{interD_mean[i]:.4E}, ") + fid.out("\n") + fid_out.write("Inter diffusion coefficients error bar[cm^2/s]: \n") + fid_out.write(f"{error_bar_interD[i]:.4E}, ") + fid_out.write("\n") + + fid_block_interD = open("block_error_interD.txt","w") + for i in range(len(block_error_data_interD)): + fid_block_interD.write(f"{block_error_data_interD[i][0]:.6E} {block_error_data_interD[i][1]:.6E} {block_error_data_interD[i][2]:.6E}\n") + fid_block_interD.close() + else: + + interD_mean_temp = np.zeros(parameters.n_folders) + vacf_collect = [] + interD_t_collect = [] + for j in range(parameters.n_folders): + N_MD = len(list_md_info[j].uen) + velocity = list_md_info[j].velocity.reshape(N_MD, list_run_info[j].natom, 3) + + Vd = (c_E2* np.sum( + velocity[:, 0:list_run_info[0].natom_elem[0], :], axis=1 + ) - c_E1* np.sum( + velocity[:, list_run_info[0].natom_elem[0]:, :], axis=1 + )) + + time_array, avgVacf_interD, InterDiffWithTimeAvg, interD_mean, error_bar_interD, block_error_data_interD = get_vacf_interD( + Vd, + list_run_info[0].natom, + c_E1, + c_E2, + list_run_info[0].dt_step, + parameters.interD_block_len, + int(0.1*parameters.interD_block_len) + ) + vacf_collect.append(avgVacf_interD) + interD_t_collect.append(InterDiffWithTimeAvg) + interD_mean_temp[j] = interD_mean + + interD_mean = np.mean(interD_mean_temp) + # error_bar_interD = np.std(interD_mean_temp)/np.sqrt(parameters.n_folders) + error_bar_interD = np.std(interD_mean_temp)/parameters.n_folders + + vacf_mean = np.zeros(len(vacf_collect[0])) + interD_t_mean = np.zeros(len(interD_t_collect[0])) + for i in range(parameters.n_folders): + vacf_mean = vacf_mean + vacf_collect[i] + interD_t_mean = interD_t_mean + interD_t_collect[i] + + vacf_mean=vacf_mean/parameters.n_folders + interD_t_mean=interD_t_mean/parameters.n_folders + fid_vacf = open("vacf_interD.txt","w") + fid_vacf.write("t[fs] VACF\n") + for i in range(len(time_array)): + fid_vacf.write(f"{time_array[i]:.4E} {vacf_mean[i]:.4E} ") + fid_vacf.close() + plotter(time_array, interD_t_mean, 'time [fs]', 'inter_D_t', 'inter_D_t', 'inter_D_t') + + fid_out.write("Inter diffusion coefficients [cm^2/s]: \n") + fid_out.write(f"{interD_mean:.4E}, ") + fid_out.write("\n") + fid_out.write("Inter diffusion coefficients error bar[cm^2/s]: \n") + fid_out.write(f"{error_bar_interD:.4E}, ") + + # fid_out.write("Inter diffusion coefficients from different folders [cm^2/s]: \n") + # for j in range(parameters.n_folders): + # fid_out.write(f"{interD_mean_temp[j]:.4E}, ") + fid_out.write("\n") + + + + # Shear viscosity + if (parameters.viscosity_flag): + fid_out.write("*************************************************************************** \n") + fid_out.write("Shear viscosity:\n") + if (parameters.n_folders==1): + N_MD = len(list_md_info[0].uen) + stress_viscosity = np.zeros((N_MD, 5)) + stress_viscosity[:, 0] = list_md_info[0].stress_el[0::3, 1] + list_md_info[0].stress_io[0::3, 1] + stress_viscosity[:, 1] = list_md_info[0].stress_el[1::3, 2] + list_md_info[0].stress_io[1::3, 2] + stress_viscosity[:, 2] = list_md_info[0].stress_el[0::3, 2] + list_md_info[0].stress_io[0::3, 2] + stress_viscosity[:, 3] = 0.5*(list_md_info[0].stress_el[0::3, 0] - list_md_info[0].stress_el[1::3, 1]) + 0.5*(list_md_info[0].stress_io[0::3, 0] - list_md_info[0].stress_io[1::3, 1]) + stress_viscosity[:, 4] = 0.5*(list_md_info[0].stress_el[1::3, 1] - list_md_info[0].stress_el[2::3, 2]) + 0.5*(list_md_info[0].stress_io[1::3, 1] - list_md_info[0].stress_io[2::3, 2]) + + time_array_sacf, avgSacf, avgViscWithTime, eta_mean, error_bar_eta, block_error_data_eta = get_sacf_viscosity( + stress_viscosity[N_equil:, :], + list_run_info[0].dt_step, + list_run_info[0].volume, + list_run_info[0].ion_temp, + parameters.viscosity_block_len, + int(0.3*parameters.viscosity_block_len) + ) + + fid_sacf = open("sacf.txt","w") + fid_sacf.write("t[fs] SACF\n") + for i in range(len(time_array_sacf)): + fid_sacf.write(f"{time_array_sacf[i]:.4E} {avgSacf[i]:.4E}\n") + fid_sacf.close() + + plotter(time_array_sacf, avgViscWithTime, 'time [fs]', 'eta_t', 'eta_t', 'eta_t') + + fid_out.write("Viscosity [Pa-s]: \n") + fid_out.write(f"{eta_mean:.4E}, ") + fid_out.write("\n") + fid_out.write("Viscosity error bar[Pa-s]: \n") + fid_out.write(f"{error_bar_eta:.4E}, ") + fid_out.write("\n") + + fid_block_eta = open("block_error_viscosity.txt","w") + for i in range(len(block_error_data_eta)): + fid_block_eta.write(f"{block_error_data_eta[i][0]:.6E} {block_error_data_eta[i][1]:.6E} {block_error_data_eta[i][2]:.6E}\n") + fid_block_eta.close() + + else: + + eta_mean_temp = np.zeros(parameters.n_folders) + sacf_collect=[] + eta_t_collect=[] + for j in range(parameters.n_folders): + N_MD = len(list_md_info[j].uen) + stress_viscosity = np.zeros((N_MD, 5)) + stress_viscosity[:, 0] = list_md_info[j].stress_el[0::3, 1] + list_md_info[j].stress_io[0::3, 1] + stress_viscosity[:, 1] = list_md_info[j].stress_el[1::3, 2] + list_md_info[j].stress_io[1::3, 2] + stress_viscosity[:, 2] = list_md_info[j].stress_el[0::3, 2] + list_md_info[j].stress_io[0::3, 2] + stress_viscosity[:, 3] = 0.5*(list_md_info[j].stress_el[0::3, 0] - list_md_info[j].stress_el[1::3, 1]) + 0.5*(list_md_info[j].stress_io[0::3, 0] - list_md_info[j].stress_io[1::3, 1]) + stress_viscosity[:, 4] = 0.5*(list_md_info[j].stress_el[1::3, 1] - list_md_info[j].stress_el[2::3, 2]) + 0.5*(list_md_info[j].stress_io[1::3, 1] - list_md_info[j].stress_io[2::3, 2]) + + time_array_sacf, avgSacf, avgViscWithTime, eta_mean, error_bar_eta, block_error_data_eta = get_sacf_viscosity( + stress_viscosity[N_equil:, :], + list_run_info[0].dt_step, + list_run_info[0].volume, + list_run_info[0].ion_temp, + parameters.viscosity_block_len, + int(0.08*parameters.viscosity_block_len) + ) + sacf_collect.append(avgSacf) + eta_t_collect.append(avgViscWithTime) + + eta_mean_temp[j] = eta_mean + + eta_mean = np.mean(eta_mean_temp) + error_bar_eta = np.std(eta_mean_temp)/np.sqrt(parameters.n_folders) + + + sacf_mean = np.zeros(len(sacf_collect[0])) + eta_t_mean = np.zeros(len(eta_t_collect[0])) + for i in range(parameters.n_folders): + sacf_mean = sacf_mean + sacf_collect[i] + eta_t_mean = eta_t_mean + eta_t_collect[i] + sacf_mean=sacf_mean/parameters.n_folders + eta_t_mean=eta_t_mean/parameters.n_folders + fid_sacf = open("sacf.txt","w") + fid_sacf.write("t[fs] SACF\n") + for i in range(len(time_array_sacf)): + fid_sacf.write(f"{time_array_sacf[i]:.4E} {sacf_mean[i]:.4E}\n") + fid_sacf.close() + plotter(time_array_sacf, eta_t_mean, 'time [fs]', 'eta_t', 'eta_t', 'eta_t') + + fid_out.write("Viscosity [Pa-s]: \n") + fid_out.write(f"{eta_mean:.4E}, ") + fid_out.write("\n") + fid_out.write("Viscosity error bar[Pa-s]: \n") + fid_out.write(f"{error_bar_eta:.4E}, ") + fid_out.write("\n") + + # fid_out.write("Viscosity from different folders [Pa-s]: \n") + # for j in range(parameters.n_folders): + # fid_out.write(f"{eta_mean_temp[j]:.4E}, ") + fid_out.write("\n") + + + if (parameters.pcf_flag): + N_MD = len(list_md_info[0].uen) + fid_out.write("*************************************************************************** \n") + fid_out.write("Pair correlation function:\n") + if (parameters.n_folders >1): + print("WARNING: PCF is only calculated from the first folder!!\n") + + equilStep = N_equil + stepPcf = 1 + limitPcf = len(list_md_info[0].uen)-N_equil + sizeHistPcf = parameters.size_hist_pcf + rangePcf = parameters.range_pcf + cells = run_info.cell + + Pcf, radial_grid = pcf( + equilStep, + stepPcf, + limitPcf, + sizeHistPcf, + rangePcf, + cells, + list_md_info[0].pos, + list_run_info[0].nelem, + list_run_info[0].natom_elem) + + fid_pcf = open("pcf_data.txt","w") + fid_pcf.write("r[bohr] PCF\n") + for j in range(len(radial_grid)): + fid_pcf.write(f"{radial_grid[j]:.6E} ") + for i in range(list_run_info[0].nelem*list_run_info[0].nelem): + fid_pcf.write(f"{Pcf[j, i]:.6E} ") + fid_pcf.write("\n") + fid_pcf.close() + fid_out.write("Pair correlation function written!!\n") + fid_out.close() + + + # plt.figure(figsize=(8, 6)) + # plt.plot(time_array_sacf, avgSacf, label='avgSacf') + # plt.xlabel('Time') + # plt.ylabel('avgSacf') + # plt.title('Time vs. avgSacf') + # plt.legend() + # plt.grid(True) + # plt.savefig('time_vs_avgSacf.png') # Save the plot as a PNG file + # plt.close() + + # # Plot 2: time_array vs. diffWithTimeAvg + # plt.figure(figsize=(8, 6)) + # plt.plot(time_array_sacf, avgViscWithTime, label='viscWithTimeAvg', color='orange') + # plt.xlabel('Time') + # plt.ylabel('viscWithTimeAvg') + # plt.title('Time vs. viscWithTimeAvg') + # plt.legend() + # plt.grid(True) + # plt.savefig('time_vs_viscWithTimeAvg.png') # Save the plot as a PNG file + # plt.close() + +