lammps.in

variable        MD_NSTEPS         equal MD_NSTEPS
variable        MC_NSTEPS         equal MC_NSTEPS
variable        THERMO_FREQ       equal 10
variable        TEMP_MD           equal TEMP_MD
variable        TEMP_MC           equal TEMP_MC
variable        PRES              equal press
variable        TAU_T             equal 0.100000
variable        TAU_P             equal 0.500000
variable        RANDOM_SEED       equal RANDOM_SEED
variable        ELEMENT_TYPE_1    equal ELEMENT_TYPE_1
variable        ELEMENT_TYPE_2    equal ELEMENT_TYPE_2
variable        N_LOOP            equal N_LOOP

#Initialization
units           metal
boundary        p p p
atom_style      atomic
neighbor        1.0 bin

#read data
read_data conf.lmp
mass            1 87.620000
mass            2 207.200000
mass            3 47.867000
mass            4 15.999000

# read in the potentia
pair_style      deepmd ../graph.001.pb ../graph.000.pb ../graph.003.pb ../graph.002.pb  out_freq ${THERMO_FREQ} out_file model_devi.out
pair_coeff

# output observables
thermo_style    custom step temp pe ke etotal press vol lx ly lz xy xz yz
thermo          ${THERMO_FREQ}
dump            dpgen_dump

timestep        0.002000

variable loop1 loop ${N_LOOP}
label     runloop1

# Monte Carlo followed by short md
fix             mc1 all atom/swap 1 1 500 ${TEMP_MC} ke no semi-grand no types ${ELEMENT_TYPE_1} ${ELEMENT_TYPE_2}
run             ${MC_NSTEPS}
unfix           mc1

velocity        all create ${TEMP_MD} ${RANDOM_SEED}"
velocity        all zero linear
fix             md1 all npt temp ${TEMP_MD} ${TEMP_MD} ${TAU_T} iso ${PRES} ${PRES}  ${TAU_P}
run             ${MD_NSTEPS}
unfix           md1

variable        idx  equal "(v_loop1-1)"
write_data      conf.${idx}.lmp
next            loop1
jump            SELF runloop1