This is an easy test for softwares relevant to deepmd
we use water as test case.
train.sh is an example slurm script you may follow.
4 cuzn models and lammps input have been prapared in lammps/data
lammps.shis an example slurm script you may follow.
We priovide Cu and Zr examples with cpu and gpu version.
Cpu tests contain 1,4,16,48 cores.
Gpu tests contain 1,2,4 gpu nodes.
Each sub-folder contains fast and normal algorithm tests.
This test aims to test whether process of ssh can succeed.
We provide Ch4 as example.
Main program is generator/gen.py.
Sample jsons needed for dpgen are placed in generator/ch4/. You may modify machine.json corresponding to the machine.
You may run dpgen by python gen.py ch4/param.json ch4/machine.json
Gromacs-2019.4 && Plmued-2.6-pert
test command:
export LD_LIBRARY_PATH=/root/gromacs-2019.4/lib64:/root/plumed-2.6.0/lib:/root/openmpi/lib:$LD_LIBRARY_PATH
source /root/gromacs-2019.4/bin/GMXRC
cd hrex;
mpirun -np 4 --allow-run-as-root /root/yuzhi/gromacs-2019.4-mpi/bin/gmx_mpi mdrun -multidir rep0 rep1 rep2 rep3 -deffnm topol -dhdl dhdl.xvg -v -plumed plumed.dat -replex 500 -nsteps 10000 -hrex