[gmx-users] Input files for performance analysis

Kutzner, Carsten ckutzne at gwdg.de
Wed Aug 26 09:46:19 CEST 2015


> On 25 Aug 2015, at 20:23, Sabyasachi Sahoo <ssahoo.iisc at gmail.com> wrote:
> Hello all,
> I have good enough experience in high performance and parallel computing
> and would like to find out bottlenecks in various phases of GROMACS. Can
> anyone please give me links to ready-to run input files of standard
> molecular systems to be simulated for GROMACS (to be run on supercomputers
> with hundreds to thousands of cores) so that I can skip the detailed
> learning of writing individual parameters and focus on results obtained
> from profilers( both internal and external profilers for GROMACS.
> Related study material or latest papers showing such analysis will also
> prove to be immensely helpful.
I can advertise these recent GROMACS papers:



> Thanks in advance!
> -- 
> Yours sincerely,
> Saby
> -- 
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