[gmx-developers] Parallelism in trajectory analysis tools

Mark Abraham mark.j.abraham at gmail.com
Mon Aug 20 08:32:58 CEST 2018


As Roland noted, there was some work done at ORNL. Teemu's original plan
embraced the possibility of parallel analysis, but there's no
implementation in master branch.

I don't have a clear picture of a use case that has enough need of compute
that the per-frame workload would not be dominated by overheads from I/O
and the analysis workflow runner. Peter Kasson suggested local pressure
some time (IIRC). Perhaps there are some goodness-of-fit post-simulation
analyses for SAXS/SANS/CryoEM that might motivate?


On Thu, Aug 9, 2018 at 4:46 PM Kutzner, Carsten <ckutzne at gwdg.de> wrote:

> 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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