General

Profile

Peter Kasson

Issues

Projects

Activity

08/10/2018

12:16 PM GROMACS Bug #2502: nonbonded interactions go missing with GPU when an empty domain goes non-empty
Slightly dumb & OT question--we noticed a situation yesterday (system a bit too complicated for a bug report, and I t...

08/09/2018

11:30 PM GROMACS Feature #2585: Infrastructure supporting external API
The thought is that TPR file-writing should be permitted but not required. There are obvious API tasks where writing...

02/09/2018

12:57 PM GROMACS Bug #2406: legacy forcefield files with GB trigger segfault
Yes, it does. Thanks for the fast patch!

02/08/2018

10:58 PM GROMACS Bug #2406: legacy forcefield files with GB trigger segfault
I should clarify that the simulation in no way used GB; it was having the ff parameters in the topology that caused t...
10:57 PM GROMACS Bug #2406 (Closed): legacy forcefield files with GB trigger segfault
I just encountered a weird bug working off master:
Using an older toplogy / CHARMM ff file that included gb.itp, I g...

11/03/2017

09:26 AM GROMACS Feature #1347: future of tables
Just a quick note here--Christoph reminded me that as far as we know, tabulated potentials are still not supported wi...

07/20/2017

07:05 PM GROMACS Revision 54821ced: Rework and rename gmx_select_gpu_ids
This change makes clear that this function now produces a validated
mapping of intra-node PP ranks (ie with GPU tasks...

03/09/2017

07:30 PM GROMACS Task #2045: API design and language bindings
Design work is ongoing. Eventually a draft API spec and before that a simple usage diagram will come here.
We're st...

03/08/2017

03:10 AM GROMACS Task #1781: re-design benchmarking functionality
I'll generally stay out of the...discussion about what should be done in this particular case, but I think that as a ...

02/20/2017

07:29 PM GROMACS Feature #1137: Proposal for integrator framework (do_md) in future GROMACS
Maybe we want to either break the StateManager discussion into another thread or reserve detailed consideration for l...

Also available in: Atom