lmp in 2.1.3 make unrecognized pair error

Bug summary

I try to continue training model (from deepmd-kit 2.1.1, dpgen 0.10.5), using newly released 2.1.3. (offline package deepmd-kit-2.1.3-cuda10.2_gpu-Linux-x86_64.sh )

dpgen process failed to run, (task 4) with [unrecognized pair style] error in lmp log file.

DeePMD-kit Version

2.1.3

TensorFlow Version

How did you download the software?

Offline packages

Input Files, Running Commands, Error Log, etc.

dpgen 0.10.5
call lmp by
"model_devi":[ "command": "/DeepMD-kit-location/deepmd-kit-2.1.1-cu10.2/bin/lmp"
in machine json file.

Steps to Reproduce

Further Information, Files, and Links

No response

Please activate the environment first:

conda activate /path/to/deepmd-kit

（source activate /path/to/deepmd-kit or source /path/to/deepmd-kit/bin/activate /path/to/deepmd-kit may also work)

By activating the conda environment, several environment variables can be set correctly.

Please activate the environment first:

conda activate /path/to/deepmd-kit

（source activate /path/to/deepmd-kit or source /path/to/deepmd-kit/bin/activate /path/to/deepmd-kit may also work)

By activating the conda environment, several environment variables can be set correctly.

it helps nothing, I did activate the environment, otherwise how could I use "lmp -h", it doesn't show deepmd pair_style

it helps nothing, I did activate the environment, otherwise how could I use "lmp -h", it doesn't show deepmd pair_style

Currently, lmp -h only lists built-in styles, but no plugged styles. This part of the codes is maintained by LAMMPS.

I have activated the environment but I still get the error message: "ERROR: Unrecognized pair style 'deepmd' (src/force.cpp:271)" Do you have any suggestions?

@hyuqing11

I have activated the environment but I still get the error message: "ERROR: Unrecognized pair style 'deepmd' (src/force.cpp:271)" Do you have any suggestions?

@hyuqing11 If it was installed from conda-forge or the offline package released recently, the problem has been resolved in conda-forge/deepmd-kit-feedstock#63.

During the activation process, the environment variable LAMMPS_PLUGIN_PATH will be set, so it can also be manually set instead:

export LAMMPS_PLUGIN_PATH=$CONDA_PREFIX/lib/deepmd_lmp

Thank you for your help. However, I encountered an issue after setting the LAMMPS_PLUGIN_PATH. The error message I received is as follows: "Open of file /test_env4/lib/deepmd_lmp/dpplugin.so failed: libabsl_status.so.2301.0.0: cannot open shared object file: No such file or directory." Do you have any suggestions?

@njzjz

@njzjz @hyuqing11

I have encounter the same kind of problem today.
The deepmd_lmp/dpplugin.so from the current conda-forge version of deepmd-kit does not has proper rpath and needed shared library information.

After installation, a temporary patch can be done with patchelf by

cd $CONDA_PREFIX/lib
patchelf --add-rpath '$ORIGIN/..' deepmd_lmp/dpplugin.so
patchelf --add-needed liblammps.so deepmd_lmp/dpplugin.so

My deepmd-kit version and build is

deepmd-kit                2.2.7           cuda118py310h49a02c8_3    conda-forge

@Yi-FanLi

The deepmd_lmp/dpplugin.so from the current conda-forge version of deepmd-kit does not has proper rpath and needed shared library information.

I know @Yi-FanLi had this issue before, but he compiled LAMMPS himself. @chazeon Did you use conda-forge's LAMMPS or others?

@Yi-FanLi

I know @Yi-FanLi had this issue before, but he compiled LAMMPS himself. @chazeon Did you use conda-forge's LAMMPS or others?

Yes, I used conda-forge’s LAMMPS.

Yes, I used conda-forge’s LAMMPS.

Do you use lmp_mpi or lmp_serial? lmp_serial in conda-forge does not provide a shared library (liblammps.so is built for MPI), which might be a problem and should not be used.

@chazeon

Hi @chazeon, I used the following command to set up an environment:

conda create -n dp2.2.7-gpu -c conda-forge deepmd-kit=*=cuda* lammps python=3.9 pip

and used this command to run the task:

module purge
module load anaconda3/2020.11
conda activate dp2.2.7-gpu
lmp_mpi -in in.lammps

It worked fine.
Can you tell us how we can reproduce the issue?

@njzjz

@njzjz @Yi-FanLi
I see. Currently, lmp_mpi indeed loads liblammps.so automatically and then loads the plugin correctly. I was fixing it because ldd or readelf does not list liblammps.so as a dependency.

It's my fault. I spotted the missing .so because an earlier incompatible version of LAMMPS was installed by conda because of other dependencies pinned down the LAMMPS version. I tried to debug the .so file to look into its symbols. I wasn't aware that upgrading LAMMPS version has already fixed these issues.

sometimes just add source ~/deepmd-kit/bin/activate ~/deepmd-kit/ works for me.

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lmp in 2.1.3 make unrecognized pair error #1809

Bug summary

DeePMD-kit Version

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lmp in 2.1.3 make unrecognized pair error #1809

Description

Bug summary

DeePMD-kit Version

TensorFlow Version

How did you download the software?

Input Files, Running Commands, Error Log, etc.

Steps to Reproduce

Further Information, Files, and Links

Activity

njzjz commented on Jul 2, 2022

r-hou commented on Oct 20, 2023

njzjz commented on Oct 20, 2023

hyuqing11 commented on Nov 29, 2023

njzjz commented on Nov 29, 2023

hyuqing11 commented on Nov 30, 2023

chazeon commented on Dec 2, 2023

njzjz commented on Dec 2, 2023

chazeon commented on Dec 2, 2023

njzjz commented on Dec 4, 2023

Yi-FanLi commented on Dec 4, 2023

chazeon commented on Dec 5, 2023

felix5572 commented on Jan 23, 2025

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