Hi,
below is my input file and an input file for restart respectively and I don’t know what is missing in my file it is not restarting properly.
ORIGINAL SCRIPT
Remember that LAMMPS 2005 uses only single words as commands, e.g. bond_style
This script is for lmp_linux executable (2011 64 bit)
(1) Initialization
units real
dimension 3
boundary p p p
newton on
atom_style full
#processors 2 2 2
kspace_style pppm 1.0e-6
pair_style lj/class2/coul/long 12.0
pair_modify mix sixthpower
#kspace_modify mesh 0 0 0 order 5 gewald 0 slab 3.0
#tune_kspace …
bond_style class2
angle_style class2
dihedral_style class2
improper_style class2
(2) Atom definition: read the .lammps05 file as data.dcd
read_data PA_N2_n8_P3PEO_4Ca_OHendgroup.data
#read_restart tmp.restart.50
(3) Settings
neighbor 2.0 bin
#neigh_modify delay 0 every 1 check no
special_bonds lj/coul 0.0 0.0 1.0
(4) Minimization: con.grad. (cg)/steep.desc. (sd, somewt. more stable)
thermo 100
dump 0 all atom 100 arc_min.class2
minimize 0.00001 0.000001 50 10000
undump 0
reset_timestep 0
(5) NPT Dynamics
timestep 1.0
velocity all create 298.15 4928459 rot yes dist gaussian
fix 1 all npt temp 298.15 298.15 100.0 iso 1.0 1.0 1000
thermo_style custom step etotal ke temp pe ebond eangle edihed eimp evdwl ecoul elong press pxx pyy pzz lx ly lz vol
thermo 100
restart 50 tmp.restart
dump 1 all dcd 1000 sys.dcd
run 1200000
write_restart sys.restart
RESTART
read_restart tmp.restart.50
neighbor 2.0 bin
fix 1 all npt temp 298.15 298.15 100.0 iso 1.0 1.0 1000
timestep 1.0