potential.mod
a1149efbfa3blammm-master-deprecated

potential.mod
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			# 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
			fix 5 all langevin ${temp} ${temp} ${tdamp} ${seed}