log.lammps is empty

[magnamad]

Hi ,

Earlier , when I did not load the lammps plugin , I got an error written in log file stating something like deepmd pair style error not found. This means that lammps is indeed processing the input file and writing a log file. After I included the plugin , my MD simulation in lammps seems to run . At the end of walltime , there is no error written but the log file is empty . Is this because my trained model is somehow incompatible with lammps and is taking too much time for computation in the first time step itself? What could be the reason for this ? Kindly help me sort out the issue. Here are the details of the input scripts.

Input File

plugin load libdeepmd_lmp.so

variable        NSTEPS          equal 10000000
variable        THERMO_FREQ     equal 1000
variable        DUMP_FREQ       equal 1000
variable        TEMP            equal 3000.000000
variable        TAU_T           equal 0.100000

units           metal
boundary        p p p
atom_style      atomic

neighbor        1.0 bin

read_data       data.lmp
pair_style      deepmd graph_compressed.pb
pair_coeff      * *

thermo_style    custom step temp pe ke etotal press vol lx ly lz xy xz yz
thermo          ${THERMO_FREQ}
dump            1 all custom ${DUMP_FREQ} methane.lammpstrj id type x y z

velocity        all create ${TEMP} 743574
fix             1 all nvt temp ${TEMP} ${TEMP} ${TAU_T}

timestep        0.000100
run             ${NSTEPS}

data.lmp

Sample file
 1300 atoms
 0 bonds
 0 angles
 0 dihedrals
 0 impropers
 5 atom types
 0 bond types
 0 angle types
 0 dihedral types
 0 improper types
 0.000000 30.000000  xlo xhi
 0.000000 30.000000  ylo yhi
 0.000000 30.000000  zlo zhi

# Pair Coeffs
#
# 1  A
# 2  B
# 3  C
# 4  D
# 5  E

 Masses

 1 4 # A
 2 8 # B
 3 16 # C
 4 32  # D
 5  64 # E

 Atoms # atomic

1 4 9.031814000 13.380159000 11.696008000 # A
2 1 9.493542000 13.555504000 10.442029000 # B
3 1 7.762857000 13.215079000 11.273217000 # C
4 4 26.033041000 1.212965000 29.813799000 # D
5 1 26.882929000 0.190027000 29.595419000 # E
...............................................................................................
1300 1   23.882929000 2.190027000 2.595419000 # E

Submission Script to cluster

#!/bin/sh
#This job should be redirected to hipsmall queue
#PBS -N AI
#PBS -q MGR
#PBS -l select=1:ncpus=8
#PBS -l walltime=10:00:00
#PBS -l place=scatter

cd $PBS_O_WORKDIR

mpirun -np 8 lmp -in input.lammps

software version : deepmd-kit-2.2.1-cpu-Linux-x86_64
Installation : Offline package

[wanghan-iapcm]

the dp should no affect the output of the log file.
do you have correct log if you use any classical force field?