Dear Lammps users,
Could you please help me solving this problem. I intend to simulate wse2 sheets. What should I check
in addition to input file and potential file parameters to solve this problem.
there is not enough detail here (exact LAMMPS version in use, platform, complete input deck),
but this error could happen if you have non-ASCII characters, that look like their ASCII counter parts, in there.
axel.
I am using this version in windows.
LAMMPS (19 Sep 2019)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (…/comm.cpp:93)
using 1 OpenMP thread(s) per MPI task
besides, even using the written potential file of Lammps(such as BNC, Si or SiC), I got this error.
and this is the whole content of my script.
units metal
boundary p p p
dimension 3
atom_style atomic
timestep 2.0
region 1 block 0.00000000 105.81207540 0.00000000 86.43979290 -10.0 25.03895072
create_box 300 1
read_data wse2.lmp add merge
pair_style tersoff
pair_coeff * * SiC.tersoff Si C Si
minimize 1.0e-4 1.0e-6 100 1000
run 1000
there is not enough detail here (exact LAMMPS version in use, platform, complete input deck),
but this error could happen if you have non-ASCII characters, that look like their ASCII counter parts, in there.
axel.
I am using this version in windows.
LAMMPS (19 Sep 2019)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (…/comm.cpp:93)
using 1 OpenMP thread(s) per MPI task
besides, even using the written potential file of Lammps(such as BNC, Si or SiC), I got this error.
and this is the whole content of my script.
you get the error because of the the line “create_box 300 1”. that line requests to reserve space for 300 atom types, which means, that you have to provide pair potential settings for those 300 atom types regardless of how many you are actually using. hence your pair_coeff commands would have to include 300 element mappings, not 3 and that is why LAMMPS errors out.
axel.