Project

General

Profile

Task #2240

Feature #2054: PME on GPU

GPU emulation mode support for PME missing

Added by Aleksei Iupinov almost 2 years ago. Updated almost 2 years ago.

Status:
Accepted
Priority:
Low
Assignee:
-
Category:
mdrun
Target version:
-
Difficulty:
uncategorized
Close

Description

Marrying CPU kernels to the GPU ones in terms of interface would require some effort.


Related issues

Related to GROMACS - Task #2238: GPU emulation mode support for rolling pruning missingIn Progress
Related to GROMACS - Bug #2217: GPU emulation and separate PME ranks doesn't work properlyNew

History

#1 Updated by Aleksei Iupinov almost 2 years ago

  • Related to Task #2238: GPU emulation mode support for rolling pruning missing added

#2 Updated by Aleksei Iupinov almost 2 years ago

  • Related to Bug #2217: GPU emulation and separate PME ranks doesn't work properly added

#3 Updated by Szilárd Páll almost 2 years ago

As proposed offline, the short-term solution is to use the current PME CPU path (which in terms of compute kernels is roughly equivalent) and accept the drawback of not having an exact match in terms of data-flow; additionally, documenting this difference wrt the nonbonded GPU module would be needed to.

#4 Updated by Berk Hess almost 2 years ago

It wouldn't be hard to wrap the CPU kernel calls in the GPU interface.

#5 Updated by Aleksei Iupinov almost 2 years ago

Well, one obvious difference between CPU and GPU is that real-space grid does not use same wrapping padding. Would it really be "emulation" if the internals actually work somewhat differently?

#6 Updated by Berk Hess almost 2 years ago

  • Status changed from New to In Progress
  • Assignee set to Berk Hess

#7 Updated by Berk Hess almost 2 years ago

  • Status changed from In Progress to Accepted
  • Assignee deleted (Berk Hess)

Also available in: Atom PDF