I am trying to get MEP thru NEB and lammps seemed to stop working whenever i try to run this.
#NEB simulation of hydrogen diffusion
dimension 3
units metal
boundary p p p
#neighbor 0.3 bin
#neigh_modify every 2 delay 10 check yes page 100000
#atom_style atomic
#atom_modify map array sort 0 0.0
variable u uloop 12
read_data site.initial
#modified tersoff potential
pair_style tersoff
pair_coeff * * SiH_modified.tersoff Si H
timestep 0.001
#neb commands
fix NEB all neb 0.1
thermo 100
#dump Sidump all custom 100 dump.Si_H.$u
initial minimization to relax structure
min_style quickmin
minimize 1.0e-6 1.0e-6 100 1000
neb 1.0e-6 10000 10000 100 site.final
run 1000000
This is my Neb command. I’m still new to this and I do really need your help. Whenever i include the neighbor and neigh_modify, it gave me an error on neigh_modify lists overflow. Your ideas are gratly appreciated.
Thanks.
Miq
I am trying to get MEP thru NEB and lammps seemed to stop working whenever i
try to run this.
#NEB simulation of hydrogen diffusion
dimension 3
units metal
boundary p p p
#neighbor 0.3 bin
#neigh_modify every 2 delay 10 check yes page 100000
#atom_style atomic
#atom_modify map array sort 0 0.0
variable u uloop 12
read_data site.initial
#modified tersoff potential
pair_style tersoff
pair_coeff * * SiH_modified.tersoff Si H
timestep 0.001
#neb commands
fix NEB all neb 0.1
thermo 100
#dump Sidump all custom 100 dump.Si_H.$u
# initial minimization to relax structure
min_style quickmin
minimize 1.0e-6 1.0e-6 100 1000
neb 1.0e-6 10000 10000 100 site.final
run 1000000
This is my Neb command. I'm still new to this and I do really need your
help. Whenever i include the neighbor and neigh_modify, it gave me an error
on neigh_modify lists overflow. Your ideas are gratly appreciated.
there is no need for using the neighbor command as the defaults should
be more reasonable (0.3 is too short a skin parameter for metal units)
also, most of the neigh_modify settings don't apply to NEB
calculations. why do you think that you need them?
axel.