[lammps-users] output files from parallel tempering (replica exchange) simulations

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1

Hi LAMMPS users,

I’m running some parallel tempering simulations (multiple partitions, each one running a simulation at a unique temperature), and want to generate data files for each replica (partition). When using the usual “dump” command, i.e.

dump 1 peptide atom 10 dump.peptide

I get a mismatched output file that looks like both partitions tried to write it simultaneously. Does anyone know how to generate separate output files for each partition?

Thanks,
Andy

2

Tempering is really running multiple simulations. So
if you want each to write a separate dumpfile, you
need to specify a name for the dump file that is
different for each simulation. Do this using a
variable that has a different value for each partition.
E.g.

variable t world 300 320 340 ...
dump 1 peptide atom 10 dump.peptide.$t

See the variable command doc for details.

Steve