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Do not force separate PME rank to recompute reciprocal box every step
author
Aleksei Iupinov
<a.yupinov@gmail.com>
Mon, 27 Nov 2017 15:04:41 +0000
(16:04 +0100)
committer
Erik Lindahl
<erik.lindahl@gmail.com>
Mon, 27 Nov 2017 19:22:42 +0000
(20:22 +0100)
Change-Id: I5015a13ecda6b14831619d7fb1e78fde4eb2002d
src/gromacs/ewald/pme-only.cpp
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diff --git
a/src/gromacs/ewald/pme-only.cpp
b/src/gromacs/ewald/pme-only.cpp
index 91a7b686534e831a8b6508fe4305e79db076e2dc..3f219be17315b1d026e6154506c5d6670b015fb5 100644
(file)
--- a/
src/gromacs/ewald/pme-only.cpp
+++ b/
src/gromacs/ewald/pme-only.cpp
@@
-630,7
+630,7
@@
int gmx_pmeonly(struct gmx_pme_t *pme,
gmx::ArrayRef<const gmx::RVec> forces;
if (useGpuForPme)
{
- const bool boxChanged =
tru
e;
+ const bool boxChanged =
fals
e;
//TODO this should be set properly by gmx_pme_recv_coeffs_coords,
// or maybe use inputrecDynamicBox(ir), at the very least - change this when this codepath is tested!
pme_gpu_prepare_computation(pme, boxChanged, box, wcycle, pmeFlags);