Mark Abraham

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  • Last connection: 09/17/2014



Reported issues: 135


06:34 PM Gromacs Bug #1603: Different results of GPU and CPU-only runs with Gromacs 5.x
Thanks for the comprehensive report - it does seem like the code has changed and not for the better (e.g. step 0 ener...


06:50 PM Gromacs Feature #1598: SIMD acceleraton for RB dihedrals
I hope to be able to do this as part of my bonded-stuff upgrade, but people reviewing C++ conversion and https://gerr...


11:54 AM Gromacs Feature #1597 (New): OpenCL port
We're collaborating with to accelerate mdrun using OpenCL. The idea here is to permit GROM...


11:04 PM Gromacs Bug #1442: Not consistent solvation free energies differencies
Oleg Titov wrote:
> Update:
> I was experimenting with another thermodynamic cycles and found something interes...


07:03 PM Gromacs Bug #1255: bond constraint contribution to dhdl not being added.
Mark Abraham wrote:
> While converting files to C++, I unearthed the cause of the bug that led to this fix.
> M...


02:14 PM Gromacs Feature #988: Definition of "public API"
IMO, an external API is what people call when they want to re-use existing code. That could take the form of things l...


12:13 AM Gromacs Task #1411: Future of thread_mpi
What Erik said, plus that the restriction of one PP domain per MPI rank adds a large amount of overhead. Mapping a do...
08:12 PM Gromacs Bug #1593 (New): step-size scaling in lbfgs doesn't work as intended
When converting minimize.c to C++, clang-static-analyzer notices that stepsize gets scaled by golden ratio numbers ar...


03:00 PM Gromacs Bug #1584: Dynamic Loading balance caused crash on CPU-GPU hybrid architecture
Sorry I haven't had much chance to consider this issue. The crashing behaviour could be connected with some PME and O...
02:57 PM Gromacs Bug #1543 (Closed): complex/nbnxn_vsite regressiontests fails with GPUs
Fixed in/before

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