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heat.in
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heat.in
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# Testing the Thermal Stability of the DNP from 0 to the Tm. CMAndolina 2020, Saidi Group, University of Pittsburgh
#-- Initialize Simulation ---------------------
clear
units metal
dimension 3
boundary p p p
atom_style atomic
variable R equal 0.001 #R is the Heating ramp rate timestep target in K/ps
newton on # can turn of when using GPU
# ---------- Create Atomistic Structure ---------------------
read_data fin.lmp
# ---------- Define Interatomic Potential ---------------------
pair_style deepmd Al.pb # used the compressed DNP for MD it is much faster!
pair_coeff * *
#---Melt---
variable x equal 0
variable T equal 1100 # <==insert the melting temperature here
variable P equal 0
timestep 0.001 # timestep in picoseconds
thermo 10000 # reports values every N steps
neighbor 3.0 bin # Not sure if I need to switch back to 2.0 or 2.5; 2.0 is fine for melts
neigh_modify every 10 delay 0 check yes
# Define varibles and values to compute
compute pe3 all pe/atom
compute ke4 all ke/atom
# ---------- Describe computed properties ------------
compute msdall all msd
compute T1 all temp/com
compute P1 all pressure T1
compute_modify T1 dynamic/dof yes
compute eng1 all reduce ave c_pe3
fix 1 all ave/time 100 10 10000 c_T1
fix 2 all ave/time 100 10 10000 c_eng1
thermo_style custom step press vol temp pe etotal c_P1 c_T1 c_eng1 c_msdall[4] f_12 f_13
velocity all create $x 825577 mom yes rot yes dist gaussian
#--------- Melt or Freeze -------------
fix 3 all langevin 0 $T $(100*dt) 112233 zero yes
fix 4 all nve
dump myDump all atom 100 dump.lammpstrj
#--------- Compute RDF ---------------
#compute rdfall all rdf 100 1 1
#fix 5 all ave/time 100 10 10000 c_rdfall[*] file lammps.rdf mode vector
variable q equal $(1000*dt)
variable steps equal ($T*$q/$R)
run ${steps}
write_data done.lmp