Atoms don't move with read_restart file

Hello,

I have simple annealing model (see input below), and having trouble about read_restart.

Since the process is too long, the simulation is aborted after heating (at the line marked as <<<<<<<<<<<<<<).

So, I wrote the restart file and ran another input file (below original input) with reading restart file.

The simulation didn’t show any errors, but atoms are not wiggling when I check animation of dump file.

Am I using read_restart in wrong way?

############## original input ######################

initialization

units metal

dimension 3

boundary p p p

atom_style full

neighbor 2.5 bin

neigh_modify delay 1 every 1 check yes

default lattice

lattice diamond 3.57

region

region region1 block 0 20 0 20 0 6

create_box 1 region1

create_atoms

create_atoms 1 region region1

mass 1 12.011

group

group group1 region region1

pair_style

pair_style airebo 3 1 0

pair_coeff * * /lustre/work/apps/lammps-6Dec12/potentials/CH.airebo C

velocity

velocity all create 300.0 51742 mom yes rot yes dist gaussian units box

compute mytemp all temp

#fix

fix fix_1 all nvt temp 300 300 0.01

#thermo

timestep 0.0001

thermo_style custom step temp c_mytemp press vol enthalpy ke pe etotal lx ly lz

thermo_modify lost ignore flush yes

thermo 10000

run 100000

unfix fix_1

reset_timestep 0

#dump files

fix fix_2 all ave/time 1 1 1000 c_thermo_temp file temp_heating.txt

heating

label heating

fix 1 all nvt temp 300 8000 0.001

run 600000

print “Heating process end”

unfix 1

fix fix_2 all ave/time 1 1 10000 c_thermo_temp file temp_heating_equilibration.txt

label heating_end

fix 1 all nvt temp 8000 8000 0.001

print “switch to NPT equilibration”

run 600000

write_restart restart.DLC_heating_big.8000 <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<

unfix 1

unfix fix_2

#Cooling

fix fix_2 all ave/time 1 1 1000 c_thermo_temp file temp_cooling.txt

label cooling

fix 1 all nvt temp 8000 300 0.0008

run 77000

print “Cooling process end”

unfix 1

unfix fix_2

fix final_fix all ave/time 1 1 1000 c_thermo_temp file temp_final.txt

label cooling_end

fix 1 all nvt temp 300 300 0.001

print “switch to NPT equilibration”

compute

variable mass_g equal mass(all)/6.02e23

variable vol_cm3 equal vol*1.0e-24

variable mydensity equal v_mass_g/v_vol_cm3

compute folds all coord/atom 2.0

processing

timestep 0.0001

thermo 10000

thermo_style custom step temp c_mytemp v_mydensity press vol enthalpy ke pe etotal lx ly lz

thermo_modify lost ignore flush yes

dump final_dump all custom 10000 dump.DLCendbig id type x y z c_folds

run 600000

write_restart restart.DLC_endbig.300

unfix 1

#END

############# next input with read_restart ####################

lammps script

initialization

units metal

dimension 3

boundary p p p

atom_style full

neighbor 2.5 bin

neigh_modify delay 1 every 1 check yes

default lattice

lattice diamond 3.57

region

region region1 block 0 10 0 10 0 3

read_restart restart.DLC_heating_big.8000

pair_style

pair_style airebo 3 1 0

pair_coeff * * /lustre/work/apps/lammps-6Dec12/potentials/CH.airebo C

compute

variable mass_g equal mass(all)/6.02e23

variable vol_cm3 equal vol*1.0e-24

variable mydensity equal v_mass_g/v_vol_cm3

compute folds all coord/atom 1.7

processing

timestep 0.0001

thermo 10000

thermo_style custom step temp v_mydensity press vol enthalpy ke pe etotal lx ly lz

thermo_modify lost ignore flush yes

dump cooling_dump all custom 10000 dump.DLCendbig id type x y z c_folds

run 600000

write_restart restart.DLC_cooling_big.300

#END

There are no fixes. the restart file do not save those. You need to specify which ensemble you want to run your simulation on.

your input script that reads the restart file
doesn’t have any time-integration fixes, so
the atoms don’t move in the subsequent run.

See the read_restart doc page for details.

Fixes are not stored in the restart file.

Steve