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Mark Abraham

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07/30/2016

08:35 PM GROMACS Bug #1911 (Resolved): some internal unit tests fail with segmentation fault in gmock
Applied in changeset commit:398305ea50606c8fd7c1776cfdb27f76df97be83.

07/29/2016

07:47 PM GROMACS Bug #2020: Possible issue with md-vv integrator
Miguel Caro wrote:
> Hi.
>
> L is the box side length.
I presume you observed L to increase under constant-pre...
02:51 PM GROMACS Revision 398305ea: Improve handling of gmock and gcc6
This patch reverts commit d6e35c96 that used gcc
-fno-delete-null-pointer-checks to work around implementation errors...
02:51 PM GROMACS Bug #2008 (Closed): -msse2 not passed to compiler flags with -DGMX_SIMD=SSE2
02:24 PM GROMACS Bug #2008 (Resolved): -msse2 not passed to compiler flags with -DGMX_SIMD=SSE2
Applied in changeset commit:989772127e362824ee6173b1e1b2ffe5ea0abedc.
01:51 PM GROMACS Bug #2020: Possible issue with md-vv integrator
Thanks. What is L? What is in this particular tpr? What should one be able to observe with it? Why does it have perio...

07/28/2016

08:26 PM GROMACS Bug #2013: Atomic charge of HISD and HISE for OPLS-AA/L
For the record, @git log -p -Gopls_505@ is a good way to find what the original charge of that residue was, or one ca...
08:06 PM GROMACS Bug #1926 (Closed): gmx analysis tools require big-endian TRR trajectories
08:05 PM GROMACS Revision 98977212: Add toolchain flags for SSE2 compilation
This is how the code should be, though my testing didn't need it.
Also fixed function documentation.
Fixes #2008
C...
07:51 PM GROMACS Bug #2014: GROMACS free energy memory footprint
The log file doesn't scream about any intrinsic problems. Why are you running on a single core? If there's other such...

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