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[BUG] LAMMPS installed with in DeePMD-kit 2.1.4 offline package cannot recognized pair style 'deepmd' #1903

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HuangJiameng opened this issue Sep 9, 2022 · 6 comments

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@HuangJiameng
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Bug summary

LAMMPS installed with in DeePMD-kit 2.1.4 offline package cannot recognized pair style 'deepmd'

DeePMD-kit Version

2.1.4

TensorFlow Version

deepmd-kit-2.1.4-cpu-Linux-x86_64.sh

How did you download the software?

Offline packages

Input Files, Running Commands, Error Log, etc.

Uploading test_dp2.1.4_lmp.tgz…

Error log:

(base) ➜ test_dp2.1.4_lmp lmp -i input.lammps -v restart 0  
LAMMPS (23 Jun 2022 - Update 1)
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 ...
  triclinic box = (0 0 0) to (10 10 10) with tilt (0 0 0)
  1 by 1 by 1 MPI processor grid
  reading atoms ...
  5 atoms
  read_data CPU = 0.003 seconds
Changing box ...
  triclinic box = (0 0 0) to (10 10 10) with tilt (0 0 0)
ERROR: Unrecognized pair style 'deepmd' (src/force.cpp:279)
Last command: pair_style      deepmd ../graph.001.pb ../graph.003.pb ../graph.000.pb ../graph.002.pb  out_freq ${THERMO_FREQ} out_file model_devi.out

Steps to Reproduce

wget https://github.com/deepmodeling/deepmd-kit/releases/download/v2.1.4/deepmd-kit-2.1.4-cpu-Linux-x86_64.sh
bash deepmd-kit-2.1.4-cpu-Linux-x86_64.sh -b -p /root/local/deepmd-kit-2.1.4-cpu 
export PATH="/root/local/deepmd-kit-2.1.4-cpu/bin/:$PATH"
cd test_dp2.1.4_lmp
lmp -i input.lammps -v restart 0
lmp -h

Further Information, Files, and Links

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@HuangJiameng
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test_dp2.1.4_lmp.tgz
If the link above does not work, the file is attached again here.

@wanghan-iapcm
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@njzjz could you please take a look? Thanks!

@njzjz
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njzjz commented Sep 9, 2022

Duplicate of #1809

@njzjz njzjz marked this as a duplicate of #1809 Sep 9, 2022
@njzjz njzjz added duplicate and removed bug labels Sep 9, 2022
@HuangJiameng
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After activate environment with conda activate /root/local/deepmd-kit-2.1.4-cpu, it works.

@wanghan-iapcm
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We may write in the doc

conda activate /root/local/deepmd-kit-xxx   

the path to the installation should be similar for offline packages.

@njzjz
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njzjz commented Sep 10, 2022

We may write in the doc

conda activate /root/local/deepmd-kit-xxx   

the path to the installation should be similar for offline packages.

Already added in #1808.

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