Hello, everyone.
I am using LAMMPS 64-bit 15Apr2020-MPI. I am using reaxff parameters taken from the literature that suits my system. While I am running the file with “pair_coeff * * ffield.reax.rdx C” simulation is running. But getting error when I am trying to read reaxff potential “pair_coeff * * ffield.Reax.latest C” from literature. Is there issue with the first line of the potential file as rest is same as .rdx file?
job aborted:
rank: node: exit code[: error message]
0: AC19: -1073741819: process 0 exited without calling finalize
1: AC19: -1073741819: process 1 exited without calling finalize
2: AC19: -1073741819: process 2 exited without calling finalize
3: AC19: -1073741819: process 3 exited without calling finalize
4: AC19: -1073741819: process 4 exited without calling finalize
5: AC19: -1073741819: process 5 exited without calling finalize
6: AC19: -1073741819: process 6 exited without calling finalize
7: AC19: -1073741819: process 7 exited without calling finalize
8: AC19: -1073741819: process 8 exited without calling finalize
9: AC19: -1073741819: process 9 exited without calling finalize
Here, is my input script:
----------------- Init Section -----------------
echo screen
units real
dimension 3
boundary p p p
atom_style charge
----------------- Atom Definition Section -----------------
read_data SWCNTreaxmodify.data
----------------- ReaxFF parameters -----------------
pair_style reax/c NULL
pair_coeff * * ffield.Reax.latest C
---------------- Settings Section -----------------------
group CNT type 1
#----------------- Run Section --------------------------
neighbor 2.0 bin
neigh_modify delay 0 every 1 check no
change_box all ortho
fix 1 all qeq/reax 1 0.0 10.0 1.0e-6 reax/c
timestep 0.25
thermo 100
thermo_style custom step temp press density enthalpy etotal pe ke epair evdwl ecoul lx ly lz
– Equilibration: part 1: initial minimization –
minimize 1.0e-8 1.0e-8 10000 100000
run 4000
write_data 1.data
Thank you,
ffield.Reax.latest (32.3 KB)
ffield.reax.rdx (12.6 KB)
SWCNTreaxmodify.data (12.6 KB)