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Task #2676

Task #2675: bonded CUDA offload task

map bonded interaction list to nbnxn layout

Added by Szilárd Páll over 2 years ago. Updated about 2 years ago.

Status:
Closed
Priority:
High
Assignee:
Berk Hess
Category:
mdrun
Target version:
2019-beta2
Difficulty:
uncategorized
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Description

This should allow for the bonded module to consume the nbnxn_cuda_t.atdat.xq and write straight to the nonbonded force array.

History

#1 Updated by Szilárd Páll over 2 years ago

Berk, can you please fill in some info? Only subtask I'll set to high prio as we decided it's the precursor.

#2 Updated by Szilárd Páll over 2 years ago

The plan has changed, so it would be good to update this issues accordingly.

#3 Updated by Szilárd Páll over 2 years ago

  • Subject changed from DD +filler particles to map bonded interaction list to nbnxn layout
  • Description updated (diff)

#4 Updated by Szilárd Páll over 2 years ago

Updated description to reflect the new approach.

#5 Updated by Gerrit Code Review Bot over 2 years ago

Gerrit received a related DRAFT patchset '5' for Issue #2676.
Uploader: Szilárd Páll ()
Change-Id: gromacs~master~Iab965e305e8eeb3468d95750f2dbdbb1a04e3a61
Gerrit URL: https://gerrit.gromacs.org/8519

#6 Updated by Szilárd Páll over 2 years ago

  • Status changed from New to In Progress

Base feature merged.

What's missing is to have the bonded module acquire the pointer to the nbnxn coordinate and force array points through a getter and pass those to the kernel (+ removing the copies and reduction).

#7 Updated by Mark Abraham about 2 years ago

retarget to 2020?

#8 Updated by Mark Abraham about 2 years ago

  • Target version changed from 2019-beta1 to 2019-beta2

#9 Updated by Szilárd Páll about 2 years ago

Szilárd Páll wrote:

Base feature merged.

What's missing is to have the bonded module acquire the pointer to the nbnxn coordinate and force array points through a getter and pass those to the kernel (+ removing the copies and reduction).

That has been done by Berk last week. If we retarget the parent, we should retarget this too of course.

#10 Updated by Mark Abraham about 2 years ago

  • Status changed from In Progress to Resolved

#11 Updated by Mark Abraham about 2 years ago

  • Status changed from Resolved to Closed

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