Dear LAMMPS users,
I’m using lammps (23 Jun 2022) to simulate CVD on graphene. In my system, there is a flat graphene layer and benenze molecules are deposited continuously. I submitted the job with 56 cores, and somehow, calculation got stuck after 7500 steps with no error generated. The top command shows the job is still running, with the cpu fully occupied. However, the log.lammps file stops updating.
Then I tried to run the job with single core and the job completes successfully.
Thank you for any advice on solving the issue.
Here is my input file:
# input file
units real
dimension 3
processors * * *
boundary p p p
box tilt large
# read data
atom_style full
read_data layer.data
# potential
pair_style reax/c NULL
pair_coeff * * ffield.reax.002.CHO C H
# md parameters
neighbor 2 bin
neigh_modify every 10 delay 0 check yes
fix qeq all qeq/reax 1 0.0 10.0 1e-6 reax/c
# outputs
thermo 100
thermo_style custom step atoms temp pe press cpu cpuremain
dump dump_traj all custom 100 md.lammpstrj id type x y z
minimize 1.0e-4 1.0e-6 100 1000
velocity all create 300.0 48459
fix simu all nvt temp 1300 1300 10
molecule benenze benenze.txt
region slab block 0 42.6 0 49.2 5 60
fix depo all deposit 80 0 500 29423294 region slab near 1.5 mol benenze vz -0.02 -0.03
timestep 1
run 40000
unfix simu
Regards
Xia