Hello,
I am shearing a triclinic box with P P P boundary condition but atoms are getting lost while shearing. I request you to give me a suggestion to correct this.
units metal
dimension 3
boundary p p p
atom_style atomic
read_restart restart.tensile_equi
------------------------ FORCE FIELDS ------------------------------
pair_style eam/alloy
pair_coeff * * MoTaTiWZrCu.set Mo Ta W Ti Zr Cu
#Equilibration at required Temperature
fix 6 all nve
thermo 1000
thermo_style custom step temp press ke pe etotal vol density
equilibration restart
#dump 41 all custom 1000 dump.hea_equi id type x y z
#dump_modify 41 element Mo Ta W Ti Zr
#dump_modify 41 sort id
run 9000
unfix 6
print “equi done”
variable tmp equal “lx”
variable tmp_y equal “ly”
variable tmp_z equal “lz”
variable L0 equal {tmp}
variable Ly0 equal {tmp_y}
variable Lz0 equal ${tmp_z}
print “Initial Length, L0: ${L0}”
compute csym all centro/atom bcc
variable a loop 3
label loop
fix 27 all npt temp 300 300 1 iso 0 0 1 drag 1
thermo 1000
thermo_style custom step temp press ke pe etotal vol density
run 50000
unfix 27
fix 27 all npt temp 300 300 1 iso 0 0 1 drag 1
thermo 1000
thermo_style custom step temp press ke pe etotal vol density
run 50000
unfix 27
fix 28 all nve
thermo 1000
thermo_style custom step temp press ke pe etotal vol density
run 50000
unfix 28
fix 29 all npt temp 300 300 1 y 0 0 1 z 0 0 1 drag 1
variable A equal 5.0
variable Tp equal 10.0
variable displace equal “v_A * sin(2PI * stepdt/v_Tp)”
variable rate equal “2PIv_A/v_Tp * cos(2PI * stepdt/v_Tp)”
fix 30 all deform 1 xy variable v_displace v_rate remap v
Output strain and stress info to file
# for units metal, pressure is in [bars] = 100 [kPa] = 1/10000 [GPa]
# p2, p3, p4 are in MPa
variable strain equal “(lx - v_L0)/v_L0”
variable strain_y equal “(ly - v_Ly0)/v_Ly0”
variable strain_z equal “(lz - v_Lz0)/v_Lz0”