forked from lijiext/lammps
29 lines
627 B
Modula-2
29 lines
627 B
Modula-2
# NOTE: This script can be modified for different pair styles
|
|
# See in.elastic for more info.
|
|
|
|
reset_timestep 0
|
|
|
|
# Choose potential
|
|
pair_style sw
|
|
pair_coeff * * Si.sw Si
|
|
|
|
# Setup neighbor style
|
|
neighbor 1.0 nsq
|
|
neigh_modify once no every 1 delay 0 check yes
|
|
|
|
# Setup output
|
|
|
|
fix avp all ave/time ${nevery} ${nrepeat} ${nfreq} c_thermo_press mode vector
|
|
thermo ${nthermo}
|
|
thermo_style custom step temp pe press f_avp[1] f_avp[2] f_avp[3] f_avp[4] f_avp[5] f_avp[6]
|
|
thermo_modify norm no
|
|
|
|
# Setup MD
|
|
|
|
timestep ${timestep}
|
|
fix 4 all nve
|
|
if "${thermostat} == 1" then &
|
|
"fix 5 all langevin ${temp} ${temp} ${tdamp} ${seed}"
|
|
|
|
|