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Removes PME rank dependency on Non-local X H2D copy when buffer ops are on GPU but...
author
Gaurav Garg
<gaugarg@nvidia.com>
Wed, 25 Aug 2021 08:56:18 +0000
(14:26 +0530)
committer
Gaurav Garg
<gaugarg@nvidia.com>
Fri, 27 Aug 2021 07:51:51 +0000
(07:51 +0000)
This was not a problem until now because because !stepWork.haveGpuPmeOnThisRank will always evaluate to true in case of domain decomposition as PME will always be on a separate rank.
But now with PME decomposition this bug gets exposed.
Refs #4125
src/gromacs/mdlib/sim_util.cpp
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diff --git
a/src/gromacs/mdlib/sim_util.cpp
b/src/gromacs/mdlib/sim_util.cpp
index 6ecc338f703ec72a87a248f94d7691cb361f4624..69c380a73f3e9edfefd6dbbf8a249999b60352f6 100644
(file)
--- a/
src/gromacs/mdlib/sim_util.cpp
+++ b/
src/gromacs/mdlib/sim_util.cpp
@@
-1592,7
+1592,7
@@
void do_force(FILE* fplog,
if (stepWork.useGpuXBufferOps)
{
- if (!stepWork.
haveGpuPmeOnThisRank && !stepWork.
useGpuXHalo)
+ if (!stepWork.useGpuXHalo)
{
stateGpu->copyCoordinatesToGpu(x.unpaddedArrayRef(), AtomLocality::NonLocal);
}