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

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?


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.

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

See the variable command doc for details.