Dear Friends,
I am trying to get a slab of Copper to equilibrate at a constant temperature. It works fine in series, but when it gets to parallel compiling, the atoms are lost. I read through the mailing list and saw Steve’s suggestion that the problem occured because of the box dimensions did not allow expansion of the material. I made the neccessary changes to my code. But still, the problem persists.I am using the latest LAMMPS release (10th Jan 2010).Any inputs would be really helpful.
dimension 3
units metal
boundary p s p
atom_style atomic
timestep 0.001
lattice fcc 3.61
region box block 0 42.1 0 150 -5.5 5.5
create_box 5 box
mass 1 63.54
mass 2 63.54
mass 3 63.54
mass 4 63.54
mass 5 63.54
region lof block 5 26.1 0 1.1 -2.25 2.25
region lo-slab block 5 26.1 1.1 8.1 -2.25 2.25
create_atoms 1 region lo-slab
create_atoms 2 region lof
pair_style eam
pair_coeff * * /home/nandu/Desktop/lammps/potentials/Cu_u6.eam
group mobile region lo-slab
group mobile type 2
group boundary region lof
group boundary type 2
#minimize 0 0 1000 100000
compute new mobile temp
velocity mobile create 400 887723 temp new
velocity boundary set 0 0 0
fix 1 mobile nve
fix 2 mobile temp/rescale 50 300 300 0.05 0.5
fix 3 boundary setforce 0 0 0
fix_modify 2 temp new
thermo 50
thermo_modify temp new
log log.CU
dump 1 all atom 50 dump.Cu
run 200000
Regards,
Nandu Gopan