- Email: firstname.lastname@example.org
- Registered on: 12/11/2015
- Last connection: 01/20/2020
- 02:31 PM GROMACS Task #3306 (New): Document gmx dos tool more clearly
Users on the mailing list stumble regularly over the dos tool and do not know what the output means, spe...
- 02:40 PM GROMACS Task #3076: Selectively activate MdModules during simulation instead of instantiating all of them
- Selective activation of the modules is easier when MdModules don't have to be constructed with the notifications earl...
- 03:18 PM GROMACS Task #3287 (New): Deprecate make_ndx, use select instead
- We have two tools that perform very similar tasks, make_ndx and select.
gmx select is a superset of make_ndx in a...
- 04:50 PM GROMACS Bug #3284 (New): gmx msd cannot output two xvg files as suggested by command line option
- #request to fix msd xvg output behaviour
When using -mol and -o in gmx msd simulatneously, only the xvg files re...
- 01:16 PM GROMACS Task #3260 (New): keep up to with mdspan reference implementation
- To represent multidimensional data, we use mdspan that is proposed C++ extension p0009 (http://www.open-std.org/jtc1/...
- 01:03 PM GROMACS Task #2281: Represent data on regularly spaced N-dimensional grids.
- Yes, though we would like to keep up to date with mdspan developments
I'll open a new task for this, so that this ...
- 12:24 PM GROMACS Bug #3246: GPU code misses settle error check, simulation crashes with segfault without any further output
- The issue here is that it just crashes out without any information, whereas for example in GROMACS2018.6 I get
- 10:57 AM GROMACS Bug #3246 (Accepted): GPU code misses settle error check, simulation crashes with segfault without any further output
- Running the 216 SPC water box on a single GPU with cut-off electrostatics segfaults without any other warning.
- 10:42 AM GROMACS Bug #3245 (Closed): Continuing mdrun from checkpoint, gromacs refuses appending despite present files
- 10:20 AM GROMACS Bug #3245 (Closed): Continuing mdrun from checkpoint, gromacs refuses appending despite present files
- When asking to append to existing files after continuing mdrun from a checkpoint, appending is refused on the grounds...
Also available in: Atom