temper command

You need to read the temper command doc page and Section 2.6
of the manual about launching LAMMPS on multiple partitions.

Below is a tempering script I used a few years ago. It may be
slightly out of date with the current version of LAMMPS, but
it has the basic idea.

Steve

# Tempering run on 5-mer

variable t proc 275 282 289 296 305 313 322 331 340 350 360 371 382 394 406 419

units real
atom_style full

pair_style lj/charmm/coul/long 8.0 10.0 10.0
bond_style harmonic
angle_style charmm
dihedral_style charmm
improper_style harmonic

read_restart restart.$t.175000
#read_data data.$t.175000

kspace_style pppm 0.0001
neighbor 2.0 bin
neigh_modify delay 5

timestep 2.0

thermo_style multi
thermo 50

group protein type <= 14
restart 20000 restart.$t
dump 1 protein atom 250 dump.atoms.$t
dump_modify 1 image yes

fix 1 all shake 0.001 3 1000 m 1.01 a 34
fix control all nvt $t $t 0.01

reset_timestep 0

temper 2000000 250 $t control 0 5827

2011/4/19 舒强 <[email protected]...>: