Add functionality to support the deep potential #827
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src/model/read_xyz.cu
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| @@ -548,8 +620,14 @@ void initialize_position( | |||
| } | |||
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| std::vector<std::string> atom_symbols; | |||
| auto filename_potential = get_filename_potential(); | |||
| auto filename_potential = get_out_potential(); | |||
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This line should be separately writen in the #ifdef and #else parts
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This line should be separately writen in the #ifdef and #else parts
OK, I've fixed it and it compiles.
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Have you also tested virial stress and heat current? |
Make output concise
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Nice work @Kick-H ! |
fix bug
This is related to the C++ interface of DP. If you are interested, welcome to check the source code. |
I have tested stress. The heat flux test has not been done yet, but it is definitely worth doing. |
Keep documents streamlined by removing unnecessary information
brucefan1983
changed the title
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Maybe worth replacing the |
OK, thank you very much for your suggestion. |
replae the cuda* specific calls with the macros
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General comments:
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Summary
I wrote a preliminary version and tested it with water system. After comparison, there was no problem with the force and energy. Here is the detailed installation and testing process.
The most complicated and time-consuming part of this version is probably the establishment of the neighbor list. I used the easiest method here, which requires completely mirroring the central cell to obtain the information of the 27 mirror boxes around it (boundary conditions p p p), and then completing the solution of the information of the atoms in the central box (the real box atoms).
This version was initially tested for speed and was several times slower than lammps, but it supports a larger simulation system size.
Modification
Added two files, force/deepmd.cu and force/deepmd.cuh, and added an example in examples/14_DP_water_msd, and the installation tutorial is also here (examples/14_DP_water_msd/Readme.md).
Others
Refer to the DP-lammps interface file
pair_deepmd.cpp, which contains thedp.computecommand, which can complete the solution of force and energy through coordinates and atomic types by calling dp's dependencies.