From 528af46fb325b35bea933f488d213aa789e47a35 Mon Sep 17 00:00:00 2001 From: Gaurav Garg Date: Wed, 25 Aug 2021 14:26:18 +0530 Subject: [PATCH] Removes PME rank dependency on Non-local X H2D copy when buffer ops are on GPU but, Halo exchange happens over host-MPI. 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 | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/gromacs/mdlib/sim_util.cpp b/src/gromacs/mdlib/sim_util.cpp index 6ecc338f70..69c380a73f 100644 --- 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); } -- 2.22.0