forked from lijiext/lammps
30 lines
698 B
Plaintext
30 lines
698 B
Plaintext
log relax.log
|
|
|
|
units metal
|
|
atom_style atomic
|
|
|
|
boundary p p p
|
|
|
|
lattice diamond 4.511
|
|
read_data rout
|
|
|
|
pair_style sw
|
|
pair_coeff * * /ascldap/users/xzhou/2010/GaN/files/GaN1.sw Ga N Ga N Ga N
|
|
|
|
neighbor 0.3 bin
|
|
neigh_modify delay 0
|
|
|
|
variable xlen equal lx
|
|
variable ylen equal ly
|
|
variable zlen equal lz
|
|
variable temper equal temp
|
|
variable Etot equal etotal
|
|
|
|
timestep 0.001
|
|
|
|
fix temp all temp/rescale 1 {(Tmid+Tbnd)/2} {(Tmid+Tbnd)/2} 0.0 1.0
|
|
fix int all nph xyz 0.0 0.0 0.1
|
|
fix ave all ave/time 1 {NPTave} {2*NPTave} v_xlen v_ylen v_zlen v_temper v_Etot file avelen
|
|
|
|
run {2*NPTave}
|