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Feature #1598

SIMD acceleraton for RB dihedrals

Added by Szilárd Páll about 3 years ago. Updated about 3 years ago.

Status:
Closed
Priority:
Normal
Assignee:
-
Category:
core library
Target version:
Difficulty:
uncategorized
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Description

The RB dihedrals are not SIMD accelerated and can take a substantial amount of runtime. Adding SIMD codepath for these kernels would improve performance not only in exotic cases like the polymer system discussed on gmx-users which has only RB bonded interactions, but also e.g. in membrane systems with Berger lipids.

Associated revisions

Revision ae4be041 (diff)
Added by Berk Hess about 3 years ago

SIMD acceleration for RB dihedrals

RB dihedrals now use SIMD acceleration analogous to proper dihedrals
when no energy and virial is required. This also significantly
improves load balancing (issues) for systems with proper+RB dihedrals.
Refs #1598.

Change-Id: I07000125d19db45fc35e1a0c28149c8a19443680

History

#1 Updated by Szilárd Páll about 3 years ago

  • Description updated (diff)

#2 Updated by Mark Abraham about 3 years ago

I hope to be able to do this as part of my bonded-stuff upgrade, but people reviewing C++ conversion and https://gerrit.gromacs.org/#/q/status:open+project:gromacs+branch:master+topic:bondeds will speed this up.

#3 Updated by Berk Hess about 3 years ago

  • Status changed from New to Fix uploaded

#4 Updated by Mark Abraham about 3 years ago

  • Status changed from Fix uploaded to Closed
  • Target version set to 5.0.2

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