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Mark Abraham

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08/27/2016

07:58 PM GROMACS Revision 699bd499: Stop using gmx_fatal in grompp
Added warning_error_and_exit to issue an error that describes the
location in the input file, and then halt processin...

08/24/2016

06:07 PM GROMACS Revision 70f69e25: Remove hacks for outdated BlueGene support
GMX_BLUEGENE hasn't been a thing for a while now.
XL compiler is no longer supported on BG/Q (no C++11 support will ...

08/23/2016

01:23 AM GROMACS Bug #2039: mdrun -pinstride defaults are too confusing
Currently @gmx mdrun -ntmpi 1 -ntomp 6 -pinoffset 0@ on a 6-core node with two hyperthreads per core places a thread ...
01:19 AM GROMACS Bug #2039 (New): mdrun -pinstride defaults are too confusing
In a recent thread on gmx-users (https://mailman-1.sys.kth.se/pipermail/gromacs.org_gmx-users/2016-August/108043.html...
03:18 PM GROMACS Task #1323: determine future of existing tools for 5.0
Some discussion of possible future directions of trjconv took place at #2037

08/22/2016

09:30 PM GROMACS Bug #2037 (Accepted): trjconv produces gro files unreadable by VMD
09:30 PM GROMACS Bug #2037: trjconv produces gro files unreadable by VMD
Thanks. For a workaround you can do @gmx trjconv -f for_eq.pdb -o trjconv.gro -ndec 3@.
There's at least three asp...

08/17/2016

10:21 PM GROMACS Feature #2034: Unit tests for bonded forces
Indeed. I have some WIP lying around somewhere, if/when I get time to code again.
03:58 PM GROMACS Bug #2033: Tabulated wall potentials don't work
This got accidentally broken in commit:e5a42060d55, so doesn't affect 5.1

08/15/2016

11:55 PM Regression tests suite Revision c4a3ce1d: Merge branch release-2016
No conflicts
Change-Id: I512f095a03aa4c4428e79b1a360b77fa3cc05e0e

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