Unrecognized pair style 'deepmd' is part of the USER-DEEPMD package which is not enabled in this LAMMPS binary

[xuejunju]

Summary

I have followed the official tutorial to install the C++ interface of deepmd-kit, created the USER-DEEPMD folder, and copied it to the lammps/src folder for compilation and installation. However, I still encounter errors when running the LAMMPS

DeePMD-kit Version

2.2.7

TensorFlow Version

TensorFlow-cpu 2.15.0

Python Version, CUDA Version, GCC Version, LAMMPS Version, etc

Python 3.10 no duda GCC 9.3.0 lammps 2Aug2023

Details

log.lammps
LAMMPS (2 Aug 2023 - Update 1)

gas phase methane

units metal
boundary p p p
atom_style atomic

neighbor 1.0 bin
neigh_modify every 10 delay 0 check no

read_data conf.lmp
Reading data file ...
triclinic box = (0 0 0) to (10.114259 10.263124 10.216793) with tilt (0.036749877 0.13833062 -0.056322169)
2 by 7 by 2 MPI processor grid
reading atoms ...
5 atoms
read_data CPU = 0.004 seconds
mass 1 1
mass 2 12

pair_style deepmd graph-compress.pb
ERROR: Unrecognized pair style 'deepmd' is part of the USER-DEEPMD package which is not enabled in this LAMMPS binary. (../force.cpp:271)
Last command: pair_style deepmd graph-compress.pb

lammps/src

lammps/src/USER-DEEPMD

[jjlow]

I am having the same issue after following the instructions in the official tutorial for building lammps (version 21Nov2023) with cmake.

[njzjz]

Please provide the detailed command that you executed.

[alundilong]

run 'lmp -i input.lammps' shows
LAMMPS (2 Aug 2023 - Update 2)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
using 1 OpenMP thread(s) per MPI task
Reading data file ...
orthogonal box = (0.224452 0.231356 -0.157463) to (37.82585 37.832754 37.443935)
1 by 1 by 1 MPI processor grid
reading atoms ...
900 atoms
read_data CPU = 0.002 seconds
ERROR: Unrecognized pair style 'deepmd' (src/force.cpp:271)
Last command: pair_style deepmd graph_compressed.pb

'lmp -h' shows the following, deepmd does NOT show up
Pair styles:
born buck buck/coul/cut coul/cut coul/debye
coul/dsf coul/wolf reax mesont/tpm hybrid
hybrid/overlay hybrid/scaled lj/cut lj/cut/coul/cut lj/expand
morse soft table yukawa zbl
zero

Bond styles:

However, Installation does indicate deepmd-kit is successfully compiled
[ 96%] Building CXX object CMakeFiles/lammps.dir/usr/Downloads/lammps-2Aug2023/src/write_coeff.cpp.o
[ 96%] Building CXX object CMakeFiles/lammps.dir/usr/Downloads/lammps-2Aug2023/src/write_data.cpp.o
[ 96%] Building CXX object CMakeFiles/lammps.dir/usr/Downloads/lammps-2Aug2023/src/write_dump.cpp.o
[ 97%] Building CXX object CMakeFiles/lammps.dir/usr/Downloads/lammps-2Aug2023/src/write_restart.cpp.o
[ 97%] Building CXX object CMakeFiles/lammps.dir/usr/Downloads/lammps-deepmd-package/deepmd-kit/source/lmp/compute_deeptensor_atom.cpp.o
[ 97%] Building CXX object CMakeFiles/lammps.dir/usr/Downloads/lammps-deepmd-package/deepmd-kit/source/lmp/fix_dplr.cpp.o
[ 97%] Building CXX object CMakeFiles/lammps.dir/usr/Downloads/lammps-deepmd-package/deepmd-kit/source/lmp/pair_deepmd.cpp.o
[ 97%] Building CXX object CMakeFiles/lammps.dir/usr/Downloads/lammps-deepmd-package/deepmd-kit/source/lmp/pppm_dplr.cpp.o
[ 98%] Building CXX object CMakeFiles/lammps.dir/usr/Downloads/lammps-2Aug2023/src/KSPACE/pppm.cpp.o
[ 98%] Building CXX object CMakeFiles/lammps.dir/usr/Downloads/lammps-2Aug2023/src/KSPACE/fft3d.cpp.o
[ 98%] Building CXX object CMakeFiles/lammps.dir/usr/Downloads/lammps-2Aug2023/src/KSPACE/fft3d_wrap.cpp.o
[ 98%] Building CXX object CMakeFiles/lammps.dir/usr/Downloads/lammps-2Aug2023/src/KSPACE/remap.cpp.o
[100%] Building CXX object CMakeFiles/lammps.dir/usr/Downloads/lammps-2Aug2023/src/KSPACE/remap_wrap.cpp.o
[100%] Building CXX object CMakeFiles/lammps.dir/usr/Downloads/lammps-2Aug2023/src/EXTRA-FIX/fix_ttm.cpp.o
[100%] Linking CXX shared library liblammps.so

I have seen other users have reported similar issue, but I believe mine is different from them.
Btw, I am running the code on Desktop, not on cluster. Thank you for your attention.

if I use 'ldd lmp' to find which so files are linked,

linux-vdso.so.1 (0x00007ffd83db3000)
liblammps.so.0 => /usr/Downloads/lammps-2Aug2023/build/liblammps.so.0 (0x00007fef1f200000)
libmpich.so.12 => /lib/x86_64-linux-gnu/libmpich.so.12 (0x00007fef1cbfc000)
libstdc++.so.6 => /lib/x86_64-linux-gnu/libstdc++.so.6 (0x00007fef1c9d0000)
libgcc_s.so.1 => /lib/x86_64-linux-gnu/libgcc_s.so.1 (0x00007fef1f955000)
libc.so.6 => /lib/x86_64-linux-gnu/libc.so.6 (0x00007fef1c7a8000)
libdeepmd_c.so => /usr/Downloads/lammps-deepmd-package/installation/lib/libdeepmd_c.so (0x00007fef1f937000)
libgomp.so.1 => /lib/x86_64-linux-gnu/libgomp.so.1 (0x00007fef1f8ed000)
libm.so.6 => /lib/x86_64-linux-gnu/libm.so.6 (0x00007fef1c6c1000)
libhwloc.so.15 => /lib/x86_64-linux-gnu/libhwloc.so.15 (0x00007fef1c665000)
libfabric.so.1 => /lib/x86_64-linux-gnu/libfabric.so.1 (0x00007fef1c510000)
/lib64/ld-linux-x86-64.so.2 (0x00007fef1f982000)
libdeepmd_cc.so => /usr/Downloads/lammps-deepmd-package/installation/lib/libdeepmd_cc.so (0x00007fef1c498000)
libudev.so.1 => /lib/x86_64-linux-gnu/libudev.so.1 (0x00007fef1c46e000)
librdmacm.so.1 => /lib/x86_64-linux-gnu/librdmacm.so.1 (0x00007fef1c44f000)
libefa.so.1 => /lib/x86_64-linux-gnu/libefa.so.1 (0x00007fef1f8de000)
libibverbs.so.1 => /lib/x86_64-linux-gnu/libibverbs.so.1 (0x00007fef1c42c000)
libpsm_infinipath.so.1 => /lib/x86_64-linux-gnu/libpsm_infinipath.so.1 (0x00007fef1c3d4000)
libpsm2.so.2 => /lib/x86_64-linux-gnu/libpsm2.so.2 (0x00007fef1c366000)
libtensorflow_cc.so.2 => /usr/local/lib/python3.10/dist-packages/tensorflow/libtensorflow_cc.so.2 (0x00007fef03900000)
libtensorflow_framework.so.2 => /usr/local/lib/python3.10/dist-packages/tensorflow/libtensorflow_framework.so.2 (0x00007fef016a6000)
libnl-3.so.200 => /lib/x86_64-linux-gnu/libnl-3.so.200 (0x00007fef01683000)
libnl-route-3.so.200 => /lib/x86_64-linux-gnu/libnl-route-3.so.200 (0x00007fef01600000)
libinfinipath.so.4 => /lib/x86_64-linux-gnu/libinfinipath.so.4 (0x00007fef015ed000)
librt.so.1 => /lib/x86_64-linux-gnu/librt.so.1 (0x00007fef015e8000)
libpthread.so.0 => /lib/x86_64-linux-gnu/libpthread.so.0 (0x00007fef015e3000)
libdl.so.2 => /lib/x86_64-linux-gnu/libdl.so.2 (0x00007fef015de000)
libuuid.so.1 => /lib/x86_64-linux-gnu/libuuid.so.1 (0x00007fef015d5000)
libnuma.so.1 => /lib/x86_64-linux-gnu/libnuma.so.1 (0x00007fef015c8000)

[alundilong]

As seen above, both libdeepmd_c.so and libdeepmd_cc.so are correctly linked.
I dont know what is the reason causing this issue.

[alundilong]

By following this instruction, it works fine though. But using cmake, it does not work out.

1.4.1.1. With make
Now go into the LAMMPS code and copy the DeePMD-kit module like this

cd lammps-stable_2Aug2023_update1/src/
cp -r $deepmd_source_dir/source/build/USER-DEEPMD .
make yes-kspace
make yes-extra-fix
make yes-user-deepmd

[njzjz]

@jjlow For CMake, #3097 will fix.
@xuejunju Did you use Make?

[njzjz]

Close, as no more information is given to reproduce the issue.