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08/20/2018

10:30 PM GROMACS Bug #2613 (Resolved): Pairlist buffer set incorrectly with BD
Applied in changeset commit:de5aaa572243889fc61f4ca45303a1b36503bedb.
03:16 PM GROMACS Revision cd455eb4: Remove compacting from DD redistribute
Since a long time the bCompact argument to dd_redistribute_cg() has
always been false. Now this option and the code f...
12:02 PM GROMACS Revision de5aaa57: Fix Verlet buffer estimate with BD
With BD and bd_fric>0, the masses used for estimating the pairlist
buffer based on estimated motion of constrained at...
11:26 AM GROMACS Revision 07c2879f: Fix clang namespace comment warning
Change-Id: Iff3b32562aed431f80c9a3b57a6aeb90f042ef9b
10:30 AM GROMACS Bug #2554 (Resolved): write lowest energy coordinates fail with CG
Applied in changeset commit:1fadc3721f53f41913b08c4c7d1112af45e3c249.
10:29 AM GROMACS Revision 1fadc372: Fix assertion failure in CG
When the final step coincided with a coordinate output step,
conjugate gradient minimization would exit with an asser...
10:29 AM GROMACS Revision 0fe41117: Really fix CG with multiple domains
Commit 9232fa9a incorrectly claimed to fix CG with multiple domains.
The change fixes all issues due to the change of...
10:25 AM GROMACS Revision b22843dd: Make gmx_ga2la_t a proper class
Made interface conform as much as possible to std::unordered_map.
This change is only refactoring, apart from adding ...

08/18/2018

09:45 PM GROMACS Revision aa102e69: Add check for pull group PBC to grompp
Pull groups that use a reference atom for periodic boundary treatment
should have all their atoms well within half th...

08/17/2018

03:01 PM GROMACS Revision 5de3b1b1: Make pull pbc atom use LocalAtomSet
Now the pull code only depends on the domain decomposition
through the local atom set and access to a communicator.
...

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