How can deepMD-Kit-trained potential function model run molecular dynamics in CP2K

[xiangchongchen]

Dear developer：I would like to ask how to install deepMD-Kit and CP2K interface，for the trained potential function was MD simulated in CP2K

[amcadmus]

@robinzyb may help

[robinzyb]

we recently made a pr about cp2k/deepmd interface to cp2k repository.
cp2k/cp2k#1620
Still need some checks from main developer group.

[Cloudac7]

Dear developer：I would like to ask how to install deepMD-Kit and CP2K interface，for the trained potential function was MD simulated in CP2K

For now, you may try this fork from CP2K with deepmd_test branch. To install the interface, please use install_cp2k_toochain.sh and follow the instruction below:

• To enable the DeePMD-kit feature, --with-deepmd as well as --with-tfcc flag in toolchain should not be set to no.
• Please set --deepmd-mode to gpu if GPU support is needed, and load CUDA environment before installing.
• From exist DeePMD-kit C++ interface, with $deepmd_root and $tensorflow_root (Described here in detail), by setting --with-deepmd=$deepmd_root and --with-tfcc=$tensorflow_root.
• From source code and library from Github and Anaconda Cloud, by setting the both flags to install. For now, DeePMD-kit v2.0.0.b1 and Tensorflow C++ interface 2.3.0 will be installed, and only CUDA Toolkit 10.1 is OK from this way.
• From system, by adding the header files and library to where ld command could read directly.

[xiangchongchen]

Thank you very much for your reply. I have completed the installation of CP2K interface according to your policy. I would also like to ask how the potential function *.pb trained by DeepMD-Kit runs through CP2K. Which parameters need to be set in the cp2k.inp file.

[Cloudac7]

Thank you very much for your reply. I have completed the installation of CP2K interface according to your policy. I would also like to ask how the potential function *.pb trained by DeepMD-Kit runs through CP2K. Which parameters need to be set in the cp2k.inp file.

Example given below, with potential file named as graph.pb:

&FORCE_EVAL
  METHOD FIST
  &MM
    &FORCEFIELD
      &CHARGE
        ATOM Au
        CHARGE 0.0
      &END
# Please set charge to 0.0 for metal.
      &NONBONDED
        &DEEPMD
          ATOMS Au Au
          POT_FILE_NAME graph.pb
          ATOM_DEEPMD_TYPE 0
        &END DEEPMD
# Element symbol should be written twice for `ATOMS`.
        &DEEPMD
          ATOMS O O
          POT_FILE_NAME graph.pb
          ATOM_DEEPMD_TYPE 1
        &END DEEPMD
      &END NONBONDED
      IGNORE_MISSING_CRITICAL_PARAMS .TRUE.
    &END FORCEFIELD
    &POISSON
      &EWALD
        EWALD_TYPE none
      &END EWALD
    &END POISSON
  &END MM
  ...
&END FORCE_EVAL

Just set other parts like normal CP2K MD runs.

[xiangchongchen]

I'm glad to hear back from you, I just saw the message today due to a slight problem with my QQ email. Following your instructions I set --with-deepmd=$deepmd_root and --with-tfcc=$tensorflow_root and successfully installed deepmd and tensorflow, but I got an error when compiling cp2k:
" -D__COMPILE_REVISION="""" -D__DATA_DIR=""/home/xcc/cp2k-8.2/data"" -D__SHORT_FILE__=""common/cp_para_types.F"" -I'/home/xcc/cp2k-8.2/src/common/' -I'/home/xcc/cp2k-8.2/obj/local/psmp/exts/dbcsr' cp_para_types.F90
echo > "/home/xcc/cp2k-8.2/obj/git-ref.tmp"
/bin/sh: -c: line 0: syntax error near unexpected token >' /bin/sh: -c: line 0: echo > "/home/xcc/cp2k-8.2/obj/git-ref.tmp"'
make[3]: *** [/home/xcc/cp2k-8.2/Makefile:495: /home/xcc/cp2k-8.2/obj/git-ref] Error 1
make[3]: *** Waiting for unfinished jobs....

" -D__COMPILE_REVISION="""" -D__DATA_DIR=""/home/xcc/cp2k-8.2/data"" -D__SHORT_FILE__=""xc/xc_input_constants.F"" -I'/home/xcc/cp2k-8.2/src/xc/' -I'/home/xcc/cp2k-8.2/obj/local/psmp/exts/dbcsr' xc_input_constants.F90
make[2]: *** [/home/xcc/cp2k-8.2/Makefile:155: all] Error 2
make[1]: *** [/home/xcc/cp2k-8.2/Makefile:137: psmp] Error 2
make: *** [Makefile:132: all] Error 2

do you know What is the cause of this?

[Cloudac7]

There might be something need to confirm. Is command git available from your cluster and did you add --recursive when cloning the repository?

[xiangchongchen]

thanks，II'm trying again