lammps

History

Axel Kohlmeyer 67b9fd10cc rename output files to correctly match the used version		2020-01-11 16:12:58 -05:00
..
README	added an example for recalculating the RDF at a longer cutoff via rerun	2020-01-10 14:37:45 -07:00
in.first	added rerun example dir	2020-01-10 14:09:38 -07:00
in.rdf.first	added an example for recalculating the RDF at a longer cutoff via rerun	2020-01-10 14:37:45 -07:00
in.rdf.rerun	added an example for recalculating the RDF at a longer cutoff via rerun	2020-01-10 14:37:45 -07:00
in.read_dump	added rerun example dir	2020-01-10 14:09:38 -07:00
in.rerun	added rerun example dir	2020-01-10 14:09:38 -07:00
log.09Jan20.first.g++.4	rename output files to correctly match the used version	2020-01-11 16:12:58 -05:00
log.09Jan20.rdf.first.g++.4	rename output files to correctly match the used version	2020-01-11 16:12:58 -05:00
log.09Jan20.rdf.rerun.g++.4	rename output files to correctly match the used version	2020-01-11 16:12:58 -05:00
log.09Jan20.read_dump.g++.4	rename output files to correctly match the used version	2020-01-11 16:12:58 -05:00
log.09Jan20.rerun.g++.4	rename output files to correctly match the used version	2020-01-11 16:12:58 -05:00
rdf.09Jan20.first.g++.4	rename output files to correctly match the used version	2020-01-11 16:12:58 -05:00
rdf.09Jan20.rerun.g++.4	rename output files to correctly match the used version	2020-01-11 16:12:58 -05:00

README

Examples of how to use the rerun and read_dump commands

in.first - run on any number of procs for any size problem
in.rerun - run on same or different proc count for same size problem
in.read_dump - ditto to in.rerun

The thermo output on the same timesteps should be identical
to within round-off errors.

in.rdf.first - produces RDF in rdf.first, 50 bins out to 2.5 sigma
in.rdf.rerun - produces RDF in rdf.rerun, 100 bins out to 5 sigma

In both bases the time averaged RDF is computed 10x times, every 100
steps for 1000 total.  In the rerun, the pair style cutoff is changed
so the RDF can be computed to a longer distance without re-running the
simulation.  The RDF values in the 2 files should be the same (within
round-off) for the first 50 bins.