[gmx-users] Input files for performance analysis

[Sabyasachi Sahoo]

Thank you for the papers, but can I get access to zipped files containing
input files( like .mdp and .topol or even .tpr file) that can be directly
simulated.


On Wed, Aug 26, 2015 at 1:16 PM, Kutzner, Carsten <ckutzne at gwdg.de> wrote:

> Hi,
>
> > 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:
>
> http://dx.doi.org/10.1002/jcc.24030
> http://dx.doi.org/10.1007/978-3-319-15976-8_1
>
> http://pubman.mpdl.mpg.de/pubman/item/escidoc:2037317/component/escidoc:2037318/2037317.pdf?mode=download
>
> Carsten
>
> >
> > Thanks in advance!
> >
> > --
> > Yours sincerely,
> > Saby
> > --
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-- 
Yours sincerely,
Sabyasachi Sahoo
M. Tech - Computational Science
Supercomputer Education & Research Center
Indian Institute of Science - Bangalore