[gmx-users] Input files for performance analysis

[Kutzner, Carsten]

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
>>> --
>>> Gromacs Users mailing list
>>> 
>>> * Please search the archive at
>> http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before
>> posting!
>>> 
>>> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
>>> 
>>> * For (un)subscribe requests visit
>>> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or
>> send a mail to gmx-users-request at gromacs.org.
>> 
>> --
>> Gromacs Users mailing list
>> 
>> * Please search the archive at
>> http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before
>> posting!
>> 
>> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
>> 
>> * For (un)subscribe requests visit
>> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or
>> send a mail to gmx-users-request at gromacs.org.
>> 
> 
> 
> 
> -- 
> Yours sincerely,
> Sabyasachi Sahoo
> M. Tech - Computational Science
> Supercomputer Education & Research Center
> Indian Institute of Science - Bangalore
> -- 
> Gromacs Users mailing list
> 
> * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting!
> 
> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
> 
> * For (un)subscribe requests visit
> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-request at gromacs.org.