- Email: email@example.com
- Registered on: 11/07/2018
- Last connection: 05/20/2019
- 02:00 PM GROMACS Wiki edit: Stockholm_team_meeting_minutes (#26)
- 01:55 PM GROMACS Wiki edit: May_20_2019 (#2)
- 01:29 PM GROMACS Wiki edit: May_20_2019 (#1)
- 05:55 PM GROMACS Bug #2939: master post-submit failing in complex.nbnxn-ljpme-LB-geometric
- I believe it appears only when one has an even number of ranks. Using Paul script on my computer (50 tries for each c...
- 11:42 AM GROMACS Bug #2939: master post-submit failing in complex.nbnxn-ljpme-LB-geometric
- In some cases, velocities are also off. Example (http://jenkins.gromacs.org/job/Matrix_OnDemand/724/OPTIONS=gcc-5%20g...
- 01:28 PM GROMACS Revision 23e0e3ec: Clarify the EnergyOutput I
- The EnergyOutput::printStepToEnergyFile(...) method is responsible
for printing the current and average thermodynamic...
- 09:23 AM GROMACS Task #2936: introduce check that CPU-GPU transfers are made between arrays of compatible types
- Although this is not trivial in the current form, but since we use wrapper, maybe we should make these checks inside ...
- 01:44 PM GROMACS Revision d061dec5: CUDA version of Leap-Frog integrator with basic tests
- Part of the GPU-only loop. Curent version is as a stand-alone module,
with its own coordinate, velocities and forces ...
- 11:04 AM GROMACS Revision 2a92db37: Fixing minor memory issues in MDLib
- 1. Changed to PaddedVector in SETTLE test
2. Added GPU memory deallocation in CUDA versions of
LINCS and SETTLE.
- 06:32 PM GROMACS Revision e6cef048: Use test with parameters for EnergyOutput
- Some of the energy terms are printed out only if the specific
combination of thermostat/barostat/integrator is enable...
Also available in: Atom