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12/14/2018

04:30 PM GROMACS Bug #2808: LINCS constraint triangle accuracy issue with OpenMP
Applied in changeset commit:230258223124fdb3d903016be5c3b1400b5574dc.
04:21 PM GROMACS Revision 23025822: Fix LINCS triangle constraining with OpenMP
LINCS would only apply double the iterations to constraints
in triangles when the last OpenMP task contained at least...
02:30 PM GROMACS Bug #2808 (Resolved): LINCS constraint triangle accuracy issue with OpenMP
Applied in changeset commit:46f2b82d91b28f47d86ed1831eefcede6731d6e1.
02:25 PM GROMACS Revision b23d1234: Fixed nullptr derefence in LINCS error
Somehow a dereferenced nullptr could be passed as a reference
to gmx_multisim_t to the Constraint factory function.
C...
02:23 PM GROMACS Revision 46f2b82d: Fix LINCS triangle constraining with OpenMP
LINCS would only apply double the iterations to constraints
in triangles when the last OpenMP task contained at least...

12/13/2018

12:08 PM GROMACS Bug #2808 (Fix uploaded): LINCS constraint triangle accuracy issue with OpenMP
Since we are working on LINCS tests, we should add a test with triangle constraints (which might or might not have ca...
11:58 AM GROMACS Bug #2808 (Closed): LINCS constraint triangle accuracy issue with OpenMP
When multiple OpenMP threads are used, LINCS will only apply double the iterations for constraint triangles (which us...

12/12/2018

02:31 PM GROMACS Revision a75919e4: Temporary fix for OpenCL PME gather
There is a race on the z-component of the PME forces in the OpenCL
force reduction in the gather kernel. This change ...
12:01 PM GROMACS Bug #2802: Force counter contains up to few % time unaccounted for
How much?
We are not calculating anything and also not reducing AFAIK. So there should only be loops over bonded typ...
11:59 AM GROMACS Bug #2803: segmentation fault in LINCS
ms is only used during LINCS warnings. You don't get those more often, or do you?

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