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