Error relevant to parallelism #2734
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jaejae9804
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Could you share the input files to help us reproduce the problem? Thanks. |
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After installing the Lammps built-in mode and compiling it with DeepMDKIT, I got this execution file lmp_cmse_deepmd. So right now I can execute LAMMPS using deepmd potential by using the command "lmp_cmse_deepmd -i input.lammps". But here's what I've encountered.
LAMMPS (2 Aug 2023)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:98)
using 1 OpenMP thread(s) per MPI task
Reading data file ...
orthogonal box = (0 0 0) to (100 100 100)
1 by 1 by 1 MPI processor grid
reading atoms ...
74978 atoms
read_data CPU = 0.336 seconds
DeePMD-kit WARNING: Environmental variable TF_INTRA_OP_PARALLELISM_THREADS is not set. Tune TF_INTRA_OP_PARALLELISM_THREADS for the best performance. See https://deepmd.rtfd.io/parallelism/ for more information.
DeePMD-kit WARNING: Environmental variable TF_INTER_OP_PARALLELISM_THREADS is not set. Tune TF_INTER_OP_PARALLELISM_THREADS for the best performance. See https://deepmd.rtfd.io/parallelism/ for more information.
DeePMD-kit WARNING: Environmental variable OMP_NUM_THREADS is not set. Tune OMP_NUM_THREADS for the best performance. See https://deepmd.rtfd.io/parallelism/ for more information.
Summary of lammps deepmd module ...
During the installing process, I've used the following commands to install the relevant programs
Im not sure if the three components are related to the error..
Can I have some advice about the error?
Any help will be greatle appreciated.
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