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lammps/examples/rerun/in.rerun
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in.rerun
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# 3d Lennard-Jones melt
units lj
atom_style atomic
lattice fcc 0.8442
region box block 0 10 0 10 0 10
create_box 1 box
create_atoms 1 box
mass 1 1.0
velocity all create 3.0 87287
pair_style lj/cut 2.5
pair_coeff 1 1 1.0 1.0 2.5
neighbor 0.3 bin
neigh_modify every 20 delay 0 check no
fix 1 all nve
dump id all atom 50 dump.melt
dump xyz all xyz 50 dump.xyz
dump ele all xyz 50 dump-ele.xyz
dump_modify ele element H
dump dcd all dcd 10 dump.dcd
dump vel all custom 50 dump.vels id type xu yu zu vx vy vz
thermo 50
run 250
# reset status and start over
clear
units lj
atom_style atomic
lattice fcc 0.8442
region box block 0 10 0 10 0 10
create_box 1 box
create_atoms 1 box
mass 1 1.0
velocity all create 3.0 87287
pair_style lj/cut 2.5
pair_coeff 1 1 1.0 1.0 2.5
neighbor 0.3 bin
neigh_modify every 20 delay 0 check no
fix 1 all nve
thermo 1
run 0
read_dump dump.xyz 1 x y z box no format xyz
run 0 pre yes post no
read_dump dump.melt 50 x y z box yes format native
run 0 pre yes post no
rerun dump.xyz dump x y z box no format xyz
rerun dump.melt dump x y z box yes format native
read_dump dump.xyz 1 x y z box no format molfile xyz "."
run 0 pre yes post no
read_dump dump.melt 1 x y z box yes format molfile lammpstrj
run 0 pre yes post no
rerun dump.xyz dump x y z box no format molfile xyz
rerun dump.dcd dump x y z box no format molfile dcd
read_dump dump-ele.xyz 1 x y z box no format xyz
run 0 pre yes post no
rerun dump-ele.xyz dump x y z box no format molfile xyz
rerun dump.dcd dump x y z box yes format molfile dcd
rerun dump.vels dump x y z vx vy vz box yes format native
rerun dump.vels dump x y z vx vy vz box yes format molfile lammpstrj
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