compiling error for lammps using "make"

[jushinpon]

Dear DeepMD developers,
I use a Rocky Linux 9 server to install lammps with DeePMD following the instruction of the DeepMD-kit document. I first used conda to establish deepmd-cpu environment (adopt the easy install process). Within this environment (deepmd-cpu), I can successfully Install the DeePMD-kit’s C++ interface and get all required files in USER-DEEPMD. The command for cmake is:
cmake -DENABLE_TENSORFLOW=TRUE -DUSE_TF_PYTHON_LIBS=TRUE -DLAMMPS_SOURCE_ROOT=/home/packages/lammps4deepmd/lammps-stable_2Aug2023_update2 -DCMAKE_INSTALL_PREFIX=/opt/deepmd_lammpslib/ ..

The output of cmake indicate the lammps plugin mode has been enabled:

-- enable LAMMPS plugin mode
-- LAMMPS_HEADER_DIR is /home/packages/lammps4deepmd/lammps-stable_2Aug2023_update2/src
-- Found MPI_C: /opt/mpich-4.0.3/lib/libmpi.so (found version "4.0")
-- Found MPI_CXX: /opt/mpich-4.0.3/lib/libmpicxx.so (found version "4.0")
-- Found MPI: TRUE (found version "4.0")
-- LAMMPS version is 20230802

However, when I use make to install lammps, the following error shows:

In file included from ../packages_pair.h:1572,
from ../lammps.cpp:1111:
../USER-DEEPMD/pair_deepmd.h:3:2: error: #error Please define LAMMPS_VERSION_NUMBER to yyyymmdd
3 | #error Please define LAMMPS_VERSION_NUMBER to yyyymmdd

Would you please instruct me what I should do for fixing this error. Appreciate your kind help in advance. By the way, this lammps compilation process is ok for Rocky linux 8 server.

Shin-Pon Ju
Professor
Department of Mechanical and
Electro-Mechanical Engineering
National Sun Yat-Sen University
Kaohsiung, Taiwan, Republic of China
Office: 886-7-5252000 Ext. 4231
fax: 886-7-5252132
Cellular Phone: 886-929579443
E-mail: [email protected]
http://www2.nsysu.edu.tw/mel/

[njzjz]

Dear Prof. Ju, It seems you mixed the plugin mode and the built mode. The `USER-DEEPMD` directory is for the built-in mode. The CMake argument `-DLAMMPS_SOURCE_ROOT` is for the plugin mode. The plugin mode doesn't support Make. The built-in mode with Make is okay, but you need to execute `make yes-user-deepmd` before building LAMMPS. I suggest writing all scripts that you executed, which will make it much easier to figure out what is wrong.

…

On Sun, Feb 11, 2024 at 2:22 AM jushinpon ***@***.***> wrote: Dear DeepMD developers, I use a Rocky Linux 9 server to install lammps with DeePMD following the instruction of the DeepMD-kit document. I first used conda to establish deepmd-cpu environment (adopt the easy install process). Within this environment (deepmd-cpu), I can successfully Install the DeePMD-kit’s C++ interface and get all required files in USER-DEEPMD. The command for cmake is: cmake -DENABLE_TENSORFLOW=TRUE -DUSE_TF_PYTHON_LIBS=TRUE -DLAMMPS_SOURCE_ROOT=/home/packages/lammps4deepmd/lammps-stable_2Aug2023_update2 -DCMAKE_INSTALL_PREFIX=/opt/deepmd_lammpslib/ .. The output of cmake indicate the lammps plugin mode has been enabled: -- enable LAMMPS plugin mode -- LAMMPS_HEADER_DIR is /home/packages/lammps4deepmd/lammps-stable_2Aug2023_update2/src -- Found MPI_C: /opt/mpich-4.0.3/lib/libmpi.so (found version "4.0") -- Found MPI_CXX: /opt/mpich-4.0.3/lib/libmpicxx.so (found version "4.0") -- Found MPI: TRUE (found version "4.0") -- LAMMPS version is 20230802 However, when I use make to install lammps, the following error shows: In file included from ../packages_pair.h:1572, from ../lammps.cpp:1111: ../USER-DEEPMD/pair_deepmd.h:3:2: error: #error Please define LAMMPS_VERSION_NUMBER to yyyymmdd 3 | #error Please define LAMMPS_VERSION_NUMBER to yyyymmdd Would you please instruct me what I should do for fixing this error. Appreciate your kind help in advance. By the way, this lammps compilation process is ok for Rocky linux 8 server. Shin-Pon Ju Professor Department of Mechanical and Electro-Mechanical Engineering National Sun Yat-Sen University Kaohsiung, Taiwan, Republic of China Office: 886-7-5252000 Ext. 4231 fax: 886-7-5252132 Cellular Phone: 886-929579443 E-mail: ***@***.*** http://www2.nsysu.edu.tw/mel/ — Reply to this email directly, view it on GitHub <#3259>, or unsubscribe <https://github.com/notifications/unsubscribe-auth/ACIOQ7RVXV733JLYZU4LPCTYTBWURAVCNFSM6AAAAABDDKQFGSVHI2DSMVQWIX3LMV43ERDJONRXK43TNFXW4OZWGIYDIOJUGA> . You are receiving this because you are subscribed to this thread.Message ID: ***@***.***>

[jushinpon]

Thank you very much for your fast reply and instructions. I will follow your suggestion to make lammps executable for our Rocky Linux 9 cluster and let you know the result.