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