Hello, I want to know what change I can add on this program lammps to apply a deformation on a system on which I already applied a pressure of 20GPa here is the program
# ------------------------ INITIALIZATION ----------------------------
units metal
dimension 3
boundary p p p
atom_style atomic
read_data data.infopress
timestep 0.001
pair_style eam/alloy
pair_coeff * * Al.eam Al
# ------------------------- SETTINGS ---------------------------------
compute csym all centro/atom fcc
compute pe all pe/atom
compute temperature all temp
compute 2 all stress/atom temperature
compute P all pressure temperature
######################################
# EQUILIBRATION
reset_timestep 0
timestep 0.001
velocity all create 300 12345 mom yes rot no
fix 1 all npt temp 300 300 1 iso 0 0 1 drag 1
# Set thermo output
thermo 1000
thermo_style custom step lx ly lz press pxx pyy pzz pe temp
# Run for at least 10 picosecond (assuming 1 fs timestep)
run 20000
unfix 1
# Store final cell length for strain calculations
variable tmp equal "lx"
variable L0 equal ${tmp}
print "Initial Length, L0: ${L0}"
######################################
# DEFORMATION
reset_timestep 0
fix 1 all npt temp 300 300 1 y 0 0 1 z 0 0 1 drag 1
variable srate equal 1.0e10
variable srate1 equal "-v_srate / 1.0e12"
fix 2 all deform 1 x erate ${srate1} units box remap x
# Output strain and stress info to file
# for units metal, pressure is in [bars] = 100 [kPa] = 1/10000 [GPa]
# p2, p3, p4 are in GPa
variable strain equal "(lx - v_L0)/v_L0"
variable p1 equal "v_strain"
variable p2 equal "-pxx/10000"
variable p3 equal "lx"
dump 2 all custom 1000 dump.defo.* id type x y z c_csym c_2[1] c_2[2] c_2[3] c_2[4] c_2[5] c_2[6] c_pe
fix def_print all print 100 "${p1} ${p2} ${p3} " file mg001.defo.txt screen no
# Display thermo
thermo 1000
thermo_style custom step v_strain v_p2 temp v_p3 etotal press
run 50000
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