Hello,
I am using this simple dump:
dump 1 all xyz 10000 CS-3.0.xyz
and afterward I want to restart the calculation with the same input file, this is, the same dump. I guess that the CS-3.0.xyz will be overwritten, won't it? Or the restart recognizes what to do? Any simple way of going around this issue?
Best
Hello,
I am using this simple dump:
dump 1 all xyz 10000 CS-3.0.xyz
and afterward I want to restart the calculation with the same input file, this is, the same dump. I guess that the CS-3.0.xyz will be overwritten, won't it? Or the restart recognizes what to do? Any simple way of going around this issue?
dump files will be overwritten unless they are ascii text (which is
true for xyz)
and you use
dump_modify 1 append yes
for details, please read the documentation on dump_modify and dump.
in general, appending to an output file is not a good idea, as
there are too many opportunities for errors that may corrupt the
file and are difficult to detect.
i like to use a variable, e.g. ${run} as part of the file name
and then launch LAMMPS with the additional flag
-var run $PBS_JOBID
(which is automatically defined by torque/pbs batch jobs)
or define run to some other token that makes each run and
thus its outputs unique.
cheers,
axel.
Use a restart file, not a dump, to restart a calculation.
If you only have a dump, then you need to create a data
file with those atom coords in it.
Steve