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Bug #2786

bonded work might fail when there is no nonlocal nonbonded work

Added by Szilárd Páll 12 months ago. Updated 11 months ago.

Status:
Closed
Priority:
Normal
Category:
mdrun
Target version:
Affected version - extra info:
Affected version:
Difficulty:
uncategorized
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Description

Coordinate copy is skipped when the nonlocal pair list is empty; this however does not mean that there are no bonded interactions that would need the nonlocal atom coordinates.

Proposed solution: change the conditional preceding the coordinate H2D copy to one that reflects the new dependency.

Associated revisions

Revision 8be68409 (diff)
Added by Szilárd Páll 11 months ago

Split nbnxn input copy and kernel launch

The nonbonded x+q host-to-device copy and kernel launch is split into
two functions and called separately from do_force().
This will allow improving the bonded scheduling and better expressing a
missing bonded dependency (and fixing the related bug).

This change only moves code.

Refs #2677 #2786

Change-Id: Ie50e6a6b664f8400274b2f409eacb6c36f0908ba

Revision 12a27719 (diff)
Added by Szilárd Páll 11 months ago

Fix conditional in nonlocal nbnxn GPU work skipping

The nbnxn nonlocal work, including coordinate buffer copy could be
skipped when the nonlocal pair list is empty. However this condition now
needs to also take into account that the bonded kernels also take the
same coordinates as input.
This change makes the non-local nbnxn copy depend both on whether there
is non-local nonbonded as well as bonded work on the current domain.

Fixes #2786

Change-Id: I217072c962226749b91f514e4a8070f042e35131

History

#1 Updated by Szilárd Páll 12 months ago

  • Subject changed from bonded work might fail when there is no local nonbonded work to bonded work might fail when there is no nonlocal nonbonded work
  • Description updated (diff)

#2 Updated by Gerrit Code Review Bot 12 months ago

Gerrit received a related patchset '1' for Issue #2786.
Uploader: Szilárd Páll ()
Change-Id: gromacs~release-2019~Ie50e6a6b664f8400274b2f409eacb6c36f0908ba
Gerrit URL: https://gerrit.gromacs.org/8767

#3 Updated by Gerrit Code Review Bot 12 months ago

Gerrit received a related patchset '1' for Issue #2786.
Uploader: Szilárd Páll ()
Change-Id: gromacs~release-2019~I217072c962226749b91f514e4a8070f042e35131
Gerrit URL: https://gerrit.gromacs.org/8768

#4 Updated by Szilárd Páll 12 months ago

  • Status changed from New to Fix uploaded

#5 Updated by Szilárd Páll 11 months ago

  • Status changed from Fix uploaded to Resolved

#6 Updated by Paul Bauer 11 months ago

  • Status changed from Resolved to Closed

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