Dear LAMMPS users and developers,
I've been calculating the phonon dispersion with the Fix-Phonon package in LAMMPS and i would like to ask whether its possible to restart the simulation with restart binary files to continue the calculation. I know that the restart binary files do not contain any information about the fixes,so when i run the restart input, after the fix-phonon command the calculation resets with the prefix.log file getting replaced by a new one. The author of the example files in the USER_PHONON package includes restart commands in his inputs so i guess its possible to do that.
Here is a sample restart input:
<i>read_restart restart.dat.210000
neighbor 2. nsq
neigh_modify every 1 delay 0 check yes
</i><i>timestep 0.0008
thermo 1000</i>
<i>pair_style tersoff
pair_coeff * * potentials/SiC.tersoff C Si
fix 1 all nvt temp 300 300 0.1
fix 2 all phonon 20 500 0 pos/map.4x4x4_2.dat Phonon_3 nasr 10
run 1000000</i>
Dear LAMMPS users and developers,
I've been calculating the phonon dispersion with the Fix-Phonon package
in LAMMPS and i would like to ask whether its possible to restart the
simulation with restart binary files to continue the calculation. I know
that the restart binary files do not contain any information about the
fixes,so when i run the restart input, after the fix-phonon command the
calculation resets with the prefix.log file getting replaced by a new one.
The author of the example files in the USER_PHONON package includes restart
commands in his inputs so i guess its possible to do that.
fixes *can* be restarted, but they have to be programmed to do so and
store the necessary information into binary restart files. looking at
the source code of fix phonon, i don't see the corresponding methods
being implemented there. so either the calculations in fix phonon do
not require to save any state or the restarting has not been
implemented. the only person that can give you a definite answer is
the author of that package. e-mail address(s) should be in the README
or source files.
Here is a sample restart input:
read_restart restart.dat.210000
neighbor 2. nsq
neigh_modify every 1 delay 0 check yes
timestep 0.0008
thermo 1000
pair_style tersoff
pair_coeff * * potentials/SiC.tersoff C Si
fix 1 all nvt temp 300 300 0.1
fix 2 all phonon 20 500 0 pos/map.4x4x4_2.dat Phonon_3 nasr 10
run 1000000
this doesn't mean that the fix phonon calculation is restarted, only
that the phonon calculation continues from a previous restart. from
this input, one cannot know if fix phonon was active during the
previous run.
cheers,
axel