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Thanks for reporting the problem. It got fixed in deepmd-kit-recipes/libdeepmd-feedstock#50. I confirm that the plugin is now loaded correctly, as shown in https://nbviewer.org/gist/njzjz/1cce3465e73a1c7055fb99582b563aac. |
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conda create -n deepmd deepmd-kit=*=gpu libdeepmd==*gpu lammps cudatoolkit=11.6 horovod -c https://conda.deepmodeling.com -c defaults
I installed deepmd-kit and lammps with the above commands, but when I explored with dpgen, it didn't work.
Before running the task, the deepmd environment has been loaded. "conda activate deepmd"
The error message in the model_devi.log file is as follows, it says no dpplugin.so ,then I find that the envs/deepmd/lib/deepmd_lmp folder is empty and there is no dpplugin.so.
How can I solve this problem? Can anyone help me?
LAMMPS (23 Jun 2022 - Update 4)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
using 1 OpenMP thread(s) per MPI task
Open of file /root/data/anaconda3/envs/deepmd/lib/deepmd_lmp/dpplugin.so failed: /root/data/anaconda3/envs/deepmd/lib/deepmd_lmp/dpplugin.so: undefined symbol: _ZN9LAMMPS_NS5Error4_allERKNSt7__cxx1112basic_stringIcSt11char_traitsIcESaIcEEEiN3fmt6v8_lmp17basic_string_viewIcEENSA_17basic_format_argsINSA_20basic_format_contextINSA_8appenderEcEEEE
Loaded 0 plugins from /root/data/anaconda3/envs/deepmd/lib/deepmd_lmp
Reading data file ...
triclinic box = (0 0 0) to (12.994126 11.459059 11.138661) with tilt (-6.1264935 -3.4409904 -5.6967694)
1 by 1 by 1 MPI processor grid
reading atoms ...
150 atoms
read_data CPU = 0.000 seconds
Changing box ...
triclinic box = (0 0 0) to (12.994126 11.459059 11.138661) with tilt (-6.1264935 -3.4409904 -5.6967694)
ERROR: Unrecognized pair style 'deepmd' (src/force.cpp:279)
Last command: pair_style deepmd ../graph.002.pb ../graph.001.pb ../graph.000.pb ../graph.003.pb out_freq ${THERMO_FREQ} out_file model_devi.out
When I run lmp-h, the following appears
Large-scale Atomic/Molecular Massively Parallel Simulator - 23 Jun 2022 - Update 4
Usage example: /root/data/anaconda3/envs/deepmd/bin/_lmp -var t 300 -echo screen -in in.alloy
List of command line options supported by this LAMMPS executable:
-echo none/screen/log/both : echoing of input script (-e)
-help : print this help message (-h)
-in none/filename : read input from file or stdin (default) (-i)
-kokkos on/off ... : turn KOKKOS mode on or off (-k)
-log none/filename : where to send log output (-l)
-mdi '' : pass flags to the MolSSI Driver Interface
-mpicolor color : which exe in a multi-exe mpirun cmd (-m)
-cite : select citation reminder style (-c)
-nocite : disable citation reminder (-nc)
-nonbuf : disable screen/logfile buffering (-nb)
-package style ... : invoke package command (-pk)
-partition size1 size2 ... : assign partition sizes (-p)
-plog basename : basename for partition logs (-pl)
-pscreen basename : basename for partition screens (-ps)
-restart2data rfile dfile ... : convert restart to data file (-r2data)
-restart2dump rfile dgroup dstyle dfile ...
: convert restart to dump file (-r2dump)
-reorder topology-specs : processor reordering (-r)
-screen none/filename : where to send screen output (-sc)
-skiprun : skip loops in run and minimize (-sr)
-suffix gpu/intel/opt/omp : style suffix to apply (-sf)
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