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in.rerun_compute_cutL.lmp
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in.rerun_compute_cutL.lmp
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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))
#variable respath string ${v}x100_m_s-1_Groove${grooveDepth}T${grooveTan}_SiC_${potential}
variable respath string ${v}x100_m_s-1_SiC_${potential}
log ${respath}/log_files/rerun.log
package cuda gpu/node 1 0
package omp 2 force/neigh
#read_restart cut_sic_eq.restart.10000
read_restart cut_sic.pre_cut_LT.restart
reset_timestep 0
fix 13 all property/atom mol
variable a equal 4.3667
variable b equal 3.571
variable c equal $a/$b
variable dx equal 70*$c
variable dy equal 5*$c
variable lx equal 31
variable ly equal 31
variable dx1 equal ${dx}+${lx}
variable dy1 equal ${dy}+${ly}
variable lr equal 4
variable rx equal ${dx}+${lr}
variable ry equal ${dy}+${lr}
variable tx1 equal ${dx}+${lr}+2.35
variable tx2 equal ${dx1}+${lr}+2.35
variable ty2 equal ${dy}+${lx}*tan(10/180*PI)
variable bx1 equal ${dx1}-1
variable bx2 equal ${bx1}-1
variable by1 equal ${dy1}-1
variable by2 equal ${by1}-1
lattice diamond $b
group gpDia type 1
group gpCTbd molecule 3
group gpCTtsbd molecule 2
group gpCTmob molecule 1
group gpSiC type 2 3
group gpWPbd molecule 6
group gpWPtsbd molecule 5
group gpWPmob molecule 4
group mobile subtract all gpCTtsbd gpWPtsbd
# ------------------------ 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)
#balance dynamic xy 50 1.05
#fix 13 all property/atom mol
compute s all stress/atom NULL
compute k all ke/atom
compute vor all voronoi/atom
dump 1 all custom 500 ${respath}/dump.rerun.cut_sic.* id type mol x y z vx vy vz c_k c_s[1] c_s[2] c_s[3] c_s[4] c_s[5] c_s[6] c_vor[1]
variable Nstep equal floor(ceil(400000/$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
next i
jump SELF loop
variable i delete
variable j delete
shell echo "Rerun has completed -- ${respath}" | mail -s "LAMMPS - rerun done" chris-fung1125@hotmail.com