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Task #3358

Feature #3114: Improve GPU update-constraints module

avoid calling GPU update setup is every search step

Added by Szilárd Páll 7 months ago. Updated 6 months ago.

Status:
Closed
Priority:
Normal
Category:
mdrun
Target version:
Difficulty:
uncategorized
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Description

In md.cpp integrator->set() is called every search step even without DD which is an expesive call both on the CPU but especially on the GPU side and should be avoided unless repartitioning requires it.

Associated revisions

Revision 6ff0d332 (diff)
Added by Szilárd Páll 6 months ago

Avoid (re)initializing GPU update without DD

Unless repartitioning happens the GPU update-constraints module's
expensive initialization only neeeds to be called once.

Fixes #3358

Change-Id: Ic2a147985da5907961a3e3277110bbae52e6cadc

History

#1 Updated by Artem Zhmurov 7 months ago

  • Parent task set to #3114

#2 Updated by Berk Hess 7 months ago

I noted this a long time ago and I thought we got rid of this.

#3 Updated by Artem Zhmurov 7 months ago

Berk Hess wrote:

I noted this a long time ago and I thought we got rid of this.

https://gerrit.gromacs.org/#/c/gromacs/+/15581/ - fix

#4 Updated by Szilárd Páll 7 months ago

Artem Zhmurov wrote:

Berk Hess wrote:

I noted this a long time ago and I thought we got rid of this.

https://gerrit.gromacs.org/#/c/gromacs/+/15581/ - fix

That's a hack around it.

I had a (semi-)proper fix that did not make it into 2020 (https://gerrit.gromacs.org/c/gromacs/+/14897).

Should we use the above linked hack or do something better for 2020?

#5 Updated by Szilárd Páll 7 months ago

I had a (semi-)proper fix that did not make it into 2020 (https://gerrit.gromacs.org/c/gromacs/+/14897).

Cheery-picked here: https://gerrit.gromacs.org/c/gromacs/+/15412

#6 Updated by Szilárd Páll 6 months ago

  • Status changed from New to Resolved

#7 Updated by Szilárd Páll 6 months ago

  • Assignee set to Szilárd Páll
  • Target version set to 2020.1

#8 Updated by Szilárd Páll 6 months ago

  • Status changed from Resolved to Closed

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