GROMACS development

Today

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)

05/14/2019

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...

05/13/2019

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 ...

05/12/2019

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 ...

05/06/2019

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.
...

05/02/2019

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...