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Bug #1823

checks for mdrun rerun with energy groups and possible GPUs not working correctly

Added by Mark Abraham about 5 years ago. Updated almost 5 years ago.

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

In 587c629 I added some behaviour to help avoid confusion about energy groups and mdrun -rerun on GPUs.

It doesn't work with -nb auto, probably because the checks that the inputrec has an energy group happens before it is read from the .tpr file. I didn't check the behaviour, and our practice of calloc'ing structs to zero meant none of the code checkers thought this was a problem.

Associated revisions

Revision e081d633 (diff)
Added by Mark Abraham about 5 years ago

Fix mdrun -nb auto -rerun with GPU and energy groups

inputrec was being used after calloc, but before being read from the
.tpr file. This meant mdrun -nb auto -rerun behaved as if -nb gpu has
been used (gave a fatal error).

Moved the code that regulates whether GPUs are supported (e.g. with
Verlet+energy groups) into the new function
nbnxn_gpu_acceleration_supported(), so it can be used consistently
with other such checks. Split the old nbnxn_acceleration_supported()
into nbnxn_gpu_acceleration_supported() and nbnxn_simd_supported(),
which seems a bit simpler given that the old code was called twice,
with different constant values for bGPU.

Made the thread-MPI launch code aware of bUseGPU, so that we can call
nbnxn_gpu_acceleration_supported once and do all the things correctly.

The fatal error for mdrun -nb gpu -rerun with energy groups is now
issued by SIMMASTER in runner.cpp, rather than in md.cpp.

Despite appearances, this change doesn't alter much mdrun behaviour,
except as mentioned for -rerun, and that GPU detection is now run
for mdrun -rerun when we will not end up using those GPUs.

Fixes #1823

Change-Id: I324d23ce98b0041dad148db8eac744c5dd5f66fb

History

#1 Updated by Gerrit Code Review Bot about 5 years ago

Gerrit received a related patchset '1' for Issue #1823.
Uploader: Mark Abraham ()
Change-Id: I324d23ce98b0041dad148db8eac744c5dd5f66fb
Gerrit URL: https://gerrit.gromacs.org/5093

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

Gerrit received a related patchset '1' for Issue #1823.
Uploader: Berk Hess ()
Change-Id: If608919f48c899a0add6509dddc10ccf7e0b1fb7
Gerrit URL: https://gerrit.gromacs.org/5094

#3 Updated by Mark Abraham about 5 years ago

  • Status changed from New to Resolved

#4 Updated by Mark Abraham almost 5 years ago

  • Status changed from Resolved to Closed

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