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Mark Abraham

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11/16/2019

11:41 PM GROMACS Task #3205: address Debian experimental issues
Szilárd Páll wrote:
> The results of the beta1 show a couple of failures:
> https://buildd.debian.org/status/packag...
10:47 PM GROMACS Revision c5a01a73: Stop testing that hwloc cache-size detection works properly
This was never a unit test of whether GROMACS HardwareTopology can
detect cache line size, because it requires both t...
06:27 PM GROMACS Bug #3203: Segmentation fault using gmx solvent
Anthony Nash wrote:
> Thank you both for looking into this. I hadn't noticed those NaNs. In fact, I've never seen Na...

11/15/2019

09:59 PM GROMACS Bug #3203: Segmentation fault using gmx solvent
OK, we'll regard this as solved from Anthony's point of view, but whether we should make gmx more helpful is still an...
05:58 PM GROMACS Bug #3203: Segmentation fault using gmx solvent
Paul Bauer wrote:
> sorry for the confusion, I meant that I'll add those checks :)
> Check uploaded here: https://g...
03:22 PM GROMACS Bug #3203: Segmentation fault using gmx solvent
Paul Bauer wrote:
> Thanks @Mark for debugging some more.
> I can see that the code for reading in structure files ...
01:16 PM GROMACS Bug #3203: Segmentation fault using gmx solvent
Anthony's problem started somewhere before gmx was involved.
Look the coordinates for the NGLY residue - some of t...
01:08 PM GROMACS Bug #3203: Segmentation fault using gmx solvent
With release-2019 HEAD, I get...

11/04/2019

07:08 PM GROMACS Bug #3176: Huge box dimensions in gro files
It seems clear the code doesn't implement the docs. The code might implement the original format, however... Unfortun...

10/31/2019

02:10 PM GROMACS Revision 65cafdfd: Tests for valid periodic actions
We expect that mdrun propagation is unaffected by changing mdp options
that determine whether output is written. Howe...

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