- Email: Mark.J.Abraham@gmail.com
- Registered on:
- Last connection: 11/26/2015
Reported issues: 175
- 05:45 PM Gromacs Feature #1864: write tng files with energies
- I think the @-e@ and @-x@ flags (and later, various FE and pull outputs) to mdrun are things that we should kill, wri...
- 10:45 AM Gromacs Revision edf44497: Fix logic of dd_print_missing_interactions exit
- Old code would write a fatal error from master rank, and then exit
without coordinating with the other ranks. Instead...
- 10:15 PM Gromacs Bug #1848 (Resolved): Segfault with replica exchange at first successful exchange
- Applied in changeset commit:318ed3bb35b5e54aa71ed14600a17d35ede7a92c.
- 09:45 PM Gromacs Bug #1858: compute globals should not have logic about which integrator is in use
- Berk Hess wrote:
> In do_md without VV, compute_globals is always called with the temp flag on.
> In minimize.c it'...
- 07:38 PM Gromacs Bug #1848: Segfault with replica exchange at first successful exchange
- Yes, I observed a crash also, but code with both bug fixes does multiple exchaanges for me. Try https://gerrit.gromac...
- 07:24 PM Gromacs Bug #1848: Segfault with replica exchange at first successful exchange
- Normal log files are much more useful, please.
- 07:21 PM Gromacs Bug #1820: Free energy calculation using inter-molecular bonded interaction
- Atsutoshi Okabe wrote:
> I compiled GROMACS 5.1.1. again using the newer compiler, GNU 4.7.7.
Actually, that's 4...
- 05:48 PM Gromacs Bug #1848 (Fix uploaded): Segfault with replica exchange at first successful exchange
- Thanks James. There is an issue with over-allocation not being robust, but it does not seem to be the cause of the pr...
- 05:46 PM Gromacs Revision 318ed3bb: Fix error in multi-sim communication
- I lost the  in converting the old code, and there was not enough
testing coverage to find it.
- 01:31 PM Gromacs Bug #1848: Segfault with replica exchange at first successful exchange
- @James, this looks like a bug that has been in mdrun for a while, but was hidden by the way we do over-allocation of ...
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