Dear Lammps users
I facing a problem with the dump command since the last week. Here is the input file that I used
3d crack simulation
dimension 3
boundary s s p
units metal
atom_style atomic
neighbor 2 bin
neigh_modify delay 5
create geometry
lattice fcc 3.61
region box block 0 40 0 30 0 20
create_box 1 box
create_atoms 1 box
mass 1 63.546
LJ potentials
#pair_style eam
#pair_coeff * * Ni_u3.eam
pair_style lj/cut 2.5
pair_coeff 1 1 1.0 1.0 2.5
region 1 block 0 40 0 30 0 0
group lower region 1
region 2 block 0 40 0 30 20 20
group upper region 2
region 3 block 0 15 0 30 9 9
group crack region 3
delete_atoms group crack
group boundary union lower upper
group mobile subtract all boundary
set group lower type 1
set group upper type 1
compute 1 all temp
compute 2 all ke
compute 3 all pe
compute 4 all pe/atom
compute 5 all stress/atom
velocity mobile create 0.01 887723 temp 1
velocity upper set 0.0 0.3 0.0
velocity lower set 0.0 0.0 -0.3
velocity mobile ramp vy 0.0 0.3 y 1.25 68.75 sum yes
fixes
fix 1 all nve
fix 2 lower planeforce 1.0 1.0 0.0
run
thermo_style custom step temp pe ke etotal emol press vol
timestep 0.001
thermo 37
thermo_modify temp 1
dump 1 all custom 100 crack.dat.* id type x y z c_4
run_style verlet
run 1000
I want to compute and dump the ke, pe etotal, pe/atom and stress/atom quantities for teh above geometry. I could calculate them but the problem is
- pe/atom is zero when I use lj, but is showing some value with eam
- Would be glad if some one can help me to dump the other quantities (ke, pe, etotal and stress/atom). I have reviewed the dump command thoroughly, but was unable find the key words for the above quantities. But I am sure it should be possible through a combination of fix and thermo_style, am I wrong?
Thanks
Pattabhi