| commit | 54898ee515142db4555c297b90ba1831d0e28208 | |
| author | Berk Hess <hess@kth.se> | |
| Fri, 4 Oct 2019 07:43:19 +0000 (4 09:43 +0200) | ||
| committer | Paul Bauer <paul.bauer.q@gmail.com> | |
| Wed, 9 Oct 2019 08:26:39 +0000 (9 10:26 +0200) | ||
| tree | 83f608e90002e8d362c5afc770b2f34b3faf9727 | treesnapshot (tar.gz zip) |
| parent | 7141c2ede6ec3d874b37e2dcfea4878b3efc5fa1 | commitdiff |
Fix random energy and virial with PME on GPU on a PME-only rank
Missing zero initialization of never computed LJ PME energy and virial
terms with PME on the GPU could lead to random energy, virial and
pressure numbers.
The effect of this bug was that the potential and total energy could
be off (not the Coulomb mesh energy). This didn't affect sampling.
The pressure could be off, which would affect sampling when pressure
coupling is used, but likely the simulation would explode after
a few steps.
Fixes #3120
Change-Id: I309dde958f1b73e7f71f87f4f5ad016d16f8d16b
Missing zero initialization of never computed LJ PME energy and virial
terms with PME on the GPU could lead to random energy, virial and
pressure numbers.
The effect of this bug was that the potential and total energy could
be off (not the Coulomb mesh energy). This didn't affect sampling.
The pressure could be off, which would affect sampling when pressure
coupling is used, but likely the simulation would explode after
a few steps.
Fixes #3120
Change-Id: I309dde958f1b73e7f71f87f4f5ad016d16f8d16b
| docs/release-notes/2019/2019.5.rst | diffblobblamehistory | |
| src/gromacs/ewald/pme-gpu-types-host.h | diffblobblamehistory | |
| src/gromacs/ewald/pme-only.cpp | diffblobblamehistory |