[gmx-users] Input files for performance analysis

[Sabyasachi Sahoo]

Thanks a lot Carsten.
I am really grateful for this material.

On Fri, Sep 4, 2015 at 3:04 PM, Kutzner, Carsten <ckutzne at gwdg.de> wrote:

> Hi,
>
> > On 03 Sep 2015, at 13:07, Sabyasachi Sahoo <ssahoo.iisc at gmail.com>
> wrote:
> >
> > 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.
> You will find them in the ’supplements’ box on the right hand side of
> http://www.mpibpc.mpg.de/grubmueller/kutzner/publications
>
> Best,
>   Carsten
>
> >
> >
> > 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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> >>>
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> >
> >
> >
> > --
> > Yours sincerely,
> > Sabyasachi Sahoo
> > M. Tech - Computational Science
> > Supercomputer Education & Research Center
> > Indian Institute of Science - Bangalore
> > --
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> >
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-- 
Yours sincerely,
Sabyasachi Sahoo
M. Tech - Computational Science
Supercomputer Education & Research Center
Indian Institute of Science - Bangalore