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variable T equal 10
# Setup
# ----------------------
dimension 2
boundary p f p
units metal
atom_style bond
atom_modify sort 0 1.
bond_style harmonic
pair_style none
comm_modify cutoff 2.0
neighbor 0.5 nsq
neigh_modify delay 0 check no
timestep 0.005
# Read atomic positions
# ----------------------
# Bonds and masses defined in data file
read_data data.1000.pos
# Initialize
# ----------------------
compute MyTemp all temp/partial 1 0 0
variable double_T equal 2*${T}
velocity all create ${double_T} 123456 mom yes rot yes dist gaussian temp MyTemp
velocity all set NULL 0.0 0.0 units box
fix 1 all setforce NULL 0. 0.
fix 2 all nve
thermo_style custom step temp pe etotal
thermo_modify temp MyTemp
thermo 100
# Run Equilibration
# ----------------------
run 50000
# Run Sampling
# ----------------------
dump myDump all custom 10 dump_T$T.gz id type xs ys zs vx vy vz
run 400000
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