[gmx-developers] Parallelism in trajectory analysis tools

[Kutzner, Carsten]

Hi Roland,

thanks a lot, this seems like a good starting point for building
an MPI-parallel tool! Is there any specific reason why this 
patch is lying dormant? Any road blocks, or just lack of
resources?

Best regards,
  Carsten


> On 14. Aug 2018, at 01:22, Schulz, Roland <roland.schulz at intel.com> wrote:
> 
> Hi,
> 
> We done some work on this at UT/ORNL in 2012/13. You find this at 
> https://gerrit.gromacs.org/c/1316/ . As far as I know no one has done anything since.
> 
> Roland
> 
>> -----Original Message-----
>> From: gromacs.org_gmx-developers-bounces at maillist.sys.kth.se
>> [mailto:gromacs.org_gmx-developers-bounces at maillist.sys.kth.se] On
>> Behalf Of Kutzner, Carsten
>> Sent: Thursday, August 9, 2018 7:46 AM
>> To: <gmx-developers at gromacs.org> GROMACS development <gmx-
>> developers at gromacs.org>
>> Subject: [gmx-developers] Parallelism in trajectory analysis tools
>> 
>> Hi,
>> 
>> what is the status of using any type of parallelism to speed up trajectory
>> analysis tools?
>> 
>> I guess OpenMP should be no problem, but what about MPI?
>> 
>> What are the plans here / what would be preferred in future patches?
>> 
>> Thanks!
>>  Carsten
>> 
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--
Dr. Carsten Kutzner
Max Planck Institute for Biophysical Chemistry
Theoretical and Computational Biophysics
Am Fassberg 11, 37077 Goettingen, Germany
Tel. +49-551-2012313, Fax: +49-551-2012302
http://www.mpibpc.mpg.de/grubmueller/kutzner
http://www.mpibpc.mpg.de/grubmueller/sppexa