Re: [gmx-users] Performance values

molecular dynamics performance unit that corresponds to the effective amount of simulation throughput (note that this however depends on the time-step and without that specified it is not useful to compare to other runs), so often it is useful to use it convert it to time/step. -- Szilárd On Fr

Re: [gmx-users] Performance values

seconds that can be simulated in 24 hours while it takes 6.054 hours to simulate 1 ns HTH On Jul 27, 2017, at 10:15 AM, Maureen Chew <maureen.c...@oracle.com> wrote: > Where is it documented how the mdrun performance metrics are calculated ? I?ve > looked here > http://manual.gromacs.org/docu

[gmx-users] Performance values

Where is it documented how the mdrun performance metrics are calculated ? I’ve looked here http://manual.gromacs.org/documentation/2016/user-guide/mdrun-performance.html and here

[gmx-users] Looking for longer running, publicly avail use cases

I’ve built GROMACS 2016.2 on SPARC/Solaris - make check and all 2016.2 regression (simple, complex, kernel, freeenergy, rotation, pdb2gmx, essential dynamics) tests pass. I’d like to do some performance modelling around trying different number of openmp threads, mpi threads and ranks so