When I submit the following script on cluster, only minimization runs after which it stops. I can’t really understand why because when I run on login shell, it runs past minimization. Now I am not sure if this is a lammps error or what but if anyone has faced this sort of problem, please do let me know what I need to check.
Thanks
#Input file
clear
echo both
#--------------------------INITIALISATION-------------------------------
units real
dimension 3
boundary p p p
atom_style charge
read_data graphene.dat
#--------------------------SET POTENTIAL--------------------------------
pair_style reax/c NULL checkqeq no
pair_coeff * * ffield.reax C N
#--------------------------MINIMISE SYSETEM-------------------------
dump min all atom 150 result_min.lammpstrj
minimize 1.0e-7 1.0e-9 100000 100000
undump min
reset_timestep 0
#-----------------------EQUILIBRATE SYSTEM---------------------------
timestep 0.25
thermo 300
thermo_style custom step temp spcpu etotal
dump equi all atom 500 result_equi.lammpstrj
velocity all create 300.0 4928459 rot yes dist gaussian
fix ensemble all npt temp 300.0 677.0 10.0 iso 1.0 1.0 100.0
run 100000
unfix ensemble
reset_timestep 1
fix ensemble all npt temp 677.0 677.0 10.0 iso 1.0 1.0 100.0
compute Vel all property/atom vx vy vz
dump print all custom 12 dump*.dat c_Vel[1] c_Vel[2] c_Vel[3]
run 60000
undump equi