Mark Abraham

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  • Last connection: 12/21/2014

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Reported issues: 144

12/21/2014

02:00 PM Gromacs Feature #1666 (New): new approach for Verlet-scheme kernel generation
This problem has been on the table for a while. We want to get rid of the use of the preprocessor for kernel meta-pro...
12:36 PM Gromacs Bug #1665: improve free energy non-bonded kernel performance
The kernels themselves are those from the group-scheme implementation, so it is not suprising that one compiler might...
12:35 PM Gromacs Bug #1117: ensemble-averaged distance restraints is probably broken
I will do for 5.1 what I suggest in comment 8
12:26 PM Gromacs Feature #1664 (Rejected): About pKa
This website is for reporting problems with gromacs and for things like detailed discussion of implementing new featu...

12/18/2014

02:28 PM Gromacs Bug #1661: Buf with free-energy + GPU + 2/3D domain decomposition
Szilárd Páll wrote:
> Why do you think that this setup is not used? There is no other way to use multiple GPUs, but...

12/15/2014

09:48 PM Gromacs Feature #1597: OpenCL port
Patches are now live in Gerrit, see https://gerrit.gromacs.org/#/q/status:open+project:gromacs+branch:master+topic:op...
09:46 PM Gromacs Bug #1656 (Closed): Bug with 1D domain decomposition and fully triclinic boxes
09:46 PM Gromacs Bug #1656: Bug with 1D domain decomposition and fully triclinic boxes
Hmm redmine gerrit bots probably got broken in Rossen's upgrade.
09:45 PM Gromacs Bug #1633 (Closed): mdrun -nsteps -1 reports silly numbers
09:45 PM Gromacs Bug #1572: Incorrect PME energies and forces with high numbers of OpenMP threads
Sorry haven't had time to look into this, and won't have time until January.

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