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
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:
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 by
pip install deepmd-kit-cu11[gpu,cu11,lmp]