# NOTE: This script can be modified for different pair styles 
# See in.elastic for more info.

# we must undefine any fix ave/* fix before using reset_timestep
if "$(is_defined(fix,avp))" then "unfix avp"
reset_timestep 0

# Choose potential
kim interactions Fe Cr Ni

# 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]
thermo_modify norm no

# Setup MD

timestep ${timestep}
fix 4 all nve
if "${thermostat} == 1" then &
   "fix 5 all langevin ${temp} ${temp} ${tdamp} ${seed}"