Dear all,
Can Anyone help me out with correcting this lammps script where i am using kim potential
%%writefile W_bcc_neb.in
NEB simulation of vacancy hopping in silicon crystal
kim init SNAP_LiChenZheng_2019_NbTaWMo__MO_560387080449_000 metal
atom_style atomic
atom_modify map array
boundary p p p
atom_modify sort 0 0.0
coordination number cutoff
#variable r equal 2.835
diamond unit cell
#create_box 1 myreg
#create_atoms 1 region myreg
#mass 1 28.06
#write_data initial.sivac
read_data initial.lmp
make a vacancy
#group W type 1
#group del id 300
#delete_atoms group del compress no
#group vacneigh id 174 175 301 304 306 331 337
choose potential
kim interactions W
mass 1 183.84
set up neb run
variable u uloop 20
initial minimization to relax vacancy
displace_atoms all random 0.1 0.1 0.1 123456
minimize 1.0e-6 1.0e-4 1000 10000
reset_timestep 0
only output atoms near vacancy
dump events vacneigh custom 1000 dump.neb.sivac.$u id type x y z
fix 1 all neb 1.0
thermo 100
run NEB for 2000 steps or to force tolerance
timestep 0.01
min_style quickmin
neb 0.0 0.01 100 100 10 final final.lmp
the following is the error
LAMMPS (7 Feb 2024)
Running on 4 partitions of processors
Reading NEB coordinate file(s) …
MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD
with errorcode 1.
NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
You may or may not see output from other processes, depending on
exactly when Open MPI kills them.