deepmodeling / deepmd-kit

A deep learning package for many-body potential energy representation and molecular dynamics
https://docs.deepmodeling.com/projects/deepmd/
GNU Lesser General Public License v3.0
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[BUG]An error occurred in the Handson-turorial Model application #4210

Closed prwe98 closed 2 weeks ago

prwe98 commented 2 weeks ago

Bug summary

When I run the steps to the model application according to the official introductory tutorial (Example: a gas-phase methane molecule), I get lammps errors. An error occurred while running lammps:

LAMMPS (2 Aug 2023 - Update 3)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/src/comm.cpp:98)
  using 1 OpenMP thread(s) per MPI task
Loaded 1 plugins from /public/home/prwe98/miniconda3/envs/deepmd/lib/python3.10/site-packages/deepmd/lib
# 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)
  1 by 1 by 1 MPI processor grid
  reading atoms ...
  5 atoms
  read_data CPU = 0.029 seconds
mass        1 1
mass        2 12

pair_style  deepmd graph-compress.pb
Summary of lammps deepmd module ...
  >>> Info of deepmd-kit:
  installed to:       /usr/local
  source:
  source branch:
  source commit:
  source commit at:
  support model ver.: 1.1
  build variant:      cuda
  build with tf inc:  /tmp/build-env-7ci9pos7/lib/python3.11/site-packages/tensorflow/include/;/tmp/build-env-7ci9pos7/lib/python3.11/site-packages/tensorflow/include/
  build with tf lib:  /tmp/build-env-7ci9pos7/lib/python3.11/site-packages/tensorflow/libtensorflow_cc.so.2
  set tf intra_op_parallelism_threads: 0
  set tf inter_op_parallelism_threads: 0
  >>> Info of lammps module:
  use deepmd-kit at:  /usr/local
  source:
  source branch:
  source commit:
  source commit at:
  build float prec:   double
  build with tf inc:  /tmp/build-env-7ci9pos7/lib/python3.11/site-packages/tensorflow/include/;/tmp/build-env-7ci9pos7/lib/python3.11/site-packages/tensorflow/include/
  build with tf lib:  /tmp/build-env-7ci9pos7/lib/python3.11/site-packages/tensorflow/libtensorflow_cc.so.2
ERROR on proc 0: DeePMD-kit C API Error: DeePMD-kit Error: TensorFlow Error: NOT_FOUND: graph-compress.pb; No such file or directory (/project/source/lmp/pair_deepmd.cpp:964)
Last command: pair_style    deepmd graph-compress.pb

DeePMD-kit Version

DeePMD-kit v2.2.11

Backend and its version

TensorFlow v2.14.1

How did you download the software?

pip

Input Files, Running Commands, Error Log, etc.

Input Files from:https://dp-public.oss-cn-beijing.aliyuncs.com/community/CH4.tar Run in own HPC, Running Commands: 1. conda activate $env 2.lmp -i in.lammps

Steps to Reproduce

From:https://tutorials.deepmodeling.com/en/latest/Tutorials/DeePMD-kit/learnDoc/Handson-Tutorial%28v2.0.3%29.html#example-a-gas-phase-methane-molecule

Further Information, Files, and Links

I install deepmd bypip install deepmd-kit-cu11[gpu,cu11,lmp]

njzjz commented 2 weeks ago

Did you have the model file?