Description
Bug summary
During the training process, electron temperature is considered. Both numb_fparam and use_ele_temp are set to 1. The lammps input file pair_style automatically generated by dpgen contains the fparam keyword, but I want to provide the lammps input file myself. I added fparam to the pair_style in the input file I provided. I found that the fparam after pair_style in the lammps input file will be deleted during model_devi. The electron temperature is considered during dpkit training. If there is no fparam after pair_style, an error will be reported when running md. So how can I add fparam after pair_style on the premise of providing the lammps input file myself?
DP-GEN Version
0.10.6
Platform, Python Version, Remote Platform, etc
Ubuntu 20.04.5 LTS (in Bohrium)
Python 3.10.6
Input Files, Running Commands, Error Log, etc.
This is an input file that I defined myself
units metal
boundary p p p
atom_style atomic
neighbor 1.0 bin
box tilt large
if "${restart} > 0" then "read_restart dpgen.restart." else "read_data conf.lmp"
change_box all triclinic
mass 1 58.93
mass 2 51.99
mass 3 58.69
#pair_style deepmd ../graph.000.pb ../graph.001.pb ../graph.002.pb ../graph.003.pb out_freq ${THERMO_FREQ} out_file model_devi.out fparam ${TEMP}
pair_style deepmd ../graph.000.pb ../graph.001.pb ../graph.002.pb ../graph.003.pb out_freq ${THERMO_FREQ} out_file model_devi.out fparam ${TEMP}
pair_coeff * *
thermo_style custom step temp pe ke etotal press vol pxx pyy pzz pxy pxz pyz lx ly lz xy xz yz
thermo ${THERMO_FREQ}
dump 1 all custom ${DUMP_FREQ} traj/.lammpstrj id type x y z fx fy fz
dump dpgen_dump
restart 10000 dpgen.restart
if "${restart} == 0" then "velocity all create ${TEMP} 709383"
fix 1 all ${ENSEMBLE} temp ${TEMP} ${TEMP} 0.1
fix 2 all atom/swap ${MC_FREQ} 1 9999 ${TEMP} ke yes types 1 2 semi-grand no
fix 3 all atom/swap ${MC_FREQ} 1 9999 ${TEMP} ke yes types 1 3 semi-grand no
fix 4 all atom/swap ${MC_FREQ} 1 9999 ${TEMP} ke yes types 2 3 semi-grand no
timestep 0.001000
run ${NSTEPS} upto
This is the input file used in the model_devi process, and we can see that the fparam keyword has been removed
units metal
boundary p p p
atom_style atomic
neighbor 1.0 bin
box tilt large
if "${restart} > 0" then "read_restart dpgen.restart." else "read_data conf.lmp"
change_box all triclinic
mass 1 58.93
mass 2 51.99
mass 3 58.69
#pair_style deepmd ../graph.000.pb ../graph.001.pb ../graph.002.pb ../graph.003.pb out_freq 10 out_file model_devi.out fparam 200
pair_style deepmd ../graph.000.pb ../graph.001.pb ../graph.002.pb ../graph.003.pb out_freq 10 out_file model_devi.out
pair_coeff * *
thermo_style custom step temp pe ke etotal press vol pxx pyy pzz pxy pxz pyz lx ly lz xy xz yz
thermo 10
dump 1 all custom 10 traj/.lammpstrj id type x y z fx fy fz
dump dpgen_dump all custom 10 traj/*.lammpstrj id type x y z
restart 10000 dpgen.restart
if "${restart} == 0" then "velocity all create 200 709383"
fix 1 all nvt temp 200 200 0.1
fix 2 all atom/swap 10 1 9999 200 ke yes types 1 2 semi-grand no
fix 3 all atom/swap 10 1 9999 200 ke yes types 1 3 semi-grand no
fix 4 all atom/swap 10 1 9999 200 ke yes types 2 3 semi-grand no
timestep 0.001000
run 200 upto
The following is the error message
ERROR on proc 0: DeePMD-kit C API Error: the dim of frame parameter provided is not consistent with what the model uses (/home/conda/feedstock_root/build_artifacts/libdeepmd_1698439191117/work/source/lmp/pair_deepmd.cpp:670)
Last command: run 200 upto
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
[unset]: write_line error; fd=-1 buf=:cmd=abort exitcode=1
:
system msg for write_line failure : Bad file descriptor
Running commands
nohup dpgen run param.json machine.json > log.run 2>&1 &
Steps to Reproduce
nohup dpgen run param.json machine.json > log.run 2>&1 &
Further Information, Files, and Links
No response