in.rerun_force.lmp

log rerun.log

# input variables
# -potential (choose the version of Tersoff potential used, options=y94/EA)
# -v (cutting velocity = v * 100 (m s^-1 in x-direction))
# -grooveDepth (choose a value in the range from 0.0 to 9.0 angstroms)
# -grooveTan (half angle of the groove in tangent = half width/depth)

variable respath string ${v}x100_m_s-1_SiC_${potential}
print "${respath}"

log ${respath}/log_files/rerun_force.log

package cuda gpu/node 1 0
#package omp 2 force/neigh
# ------------------------ INITIALIZATION ----------------------------
units 		metal
dimension	3
boundary	s	s	p
atom_style	atomic


read_restart ${respath}/restart_files/cut_sic.10000.restart 
# read_restart cut_sic.pre_cut.restart
fix 13 all property/atom mol

# ------------------------ FORCE FIELDS ------------------------------

pair_style	tersoff
 #variable index string ${potential}
if "${potential} == EA"  then "pair_coeff	* * SiC_Erhart-Albe.tersoff C Si C" &
elif "${potential} == y94"  "pair_coeff	* * SiC_1994.tersoff C Si C" &
else "print 'choose the variable -potential to be y94 or EA'" & quit


mass 1 12 #.0107 # C (g/mol)
mass 2 28 #.0855 # Si (g/mol)
mass 3 12 #.0107 # C (g/mol)



timestep 0.0005 # set 1 femtosecond per step

compute	           s all stress/atom NULL
compute	           k all ke/atom
compute 	vor all voronoi/atom

# compute m all property/atom mol
dump		1 all custom 500 ${respath}/dump.force.cut_sic.* id type mol x y z vx vy vz fx fy fz c_k  c_s[1] c_s[2] c_s[3]  c_s[4] c_s[5] c_s[6] c_vor[1]

variable Nstep equal floor(ceil(400000/$v)/500)+1

label loop
variable i loop ${Nstep}
variable j equal ($i-1)*500
rerun ${respath}/dump.cutsic.$j.lammpstrj dump x y z box yes scaled no format native purge yes
next i
jump SELF loop
variable i delete
variable j delete

jump ../in.senddone.lmp