About reaxff potential

Dear all,

I tried to run the lithiation process in the Si node using the reaxff potential. However, the job runs two steps and will be killed. I tried to decrease the size of the box, but it does not (on HPC). Could you help me find the reason, thanks a lot. The input file and the result are as follows,

units real
dimension 3
boundary p p p
atom_style charge

#create gemetry

region box block 0 21.72 0 21.72 0 21.72 units box
create_box 2 box

#create atoms

region 1 block INF INF INF INF INF INF units box

lattice custom 5.43 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 1.0 &
basis 0.0 0.0 0.0 basis 0.5 0.5 0.0 basis 0.5 0 0.5 basis 0 0.5 0.5 &
basis 0.25 0.25 0.25 basis 0.75 0.75 0.25 basis 0.75 0.25 0.75 basis 0.25 0.75 0.75

create_atoms 1 region 1 basis 1 1 basis 2 1 basis 3 1 basis 4 1 &
basis 5 1 basis 6 1 basis 7 1 basis 8 1

mass 1 28.086
mass 2 6.94

Potential Setting

pair_style reax/c NULL
pair_coeff * * ffield_SiLi.reax Si Li

#define groups

fix 12 all qeq/reax 1 0 10 1e-6 reax/c

delete_atoms overlap 0.3 all all

------------------------- SETTINGS ---------------------------

compute temp all temp

With only 512 atoms you certainly cannot use 4000 MPI processes - use at most 8.

Ray

Dear Ray,

First thanks for your reply. However I still meet this problem when i run it on my PC with single serial.
Do you mean that if i enlarge the sample, it will work?

Best Wishes!