GROMACS development

Today

01:34 PM GROMACS Bug #3074 (Accepted): box volume is affected by decoupled molecule when using couple-moltype mdp option

I think the decoupled molecule still contributes to the virial and the kinetic energy which goes into the pressure ca...

10/12/2019

01:47 PM GROMACS Revision 56c8718d: Add class FixedCapacityVector

This satisfied the need for an std::vector like container
without the overhead of dynamic allocation.
Change-Id: Ic1...

10/11/2019

09:07 AM GROMACS Bug #3125: OpenCL on Volta and Turing borken

> Perhaps we should give the issue a more descriptive title and keep a record of it. It would be good if NVIDIA loo...

10/10/2019

03:59 PM GROMACS Bug #2737: AMD OpenCl failes release build in complex tests

One failure on jenkins has a massive difference in LJ energy at step 0:
LJ (SR) step 0: 1944.39, s...

10/09/2019

05:33 PM GROMACS Bug #3127 (New): mdrun-mpi-test -ntmpi 2 runs out of memory with OpenCL on Nvidia

A debug build with opencl on Nvidia hardware always has mdrun-mpi-test run out of memory when using 2 MPI ranks:
P...

05:26 PM GROMACS Bug #3125: OpenCL on Volta and Turing borken

It runs fine for me with OpenCL on Nvidia.

05:12 PM GROMACS Revision 404259bc: Increase spc minimization test tolerance

This is needed because of larger differences when running
this test on multiple ranks.
Change-Id: I3056ae5933800e30e...

05:11 PM GROMACS Revision 05b4e2b4: Fix harmless OpenMP write race

Change-Id: I77e014ec2005e5289a0bd13ec608c73641928b54

05:11 PM GROMACS Revision 10d41a6e: Fix GPU atom data init timer issue

The GPU atom data init timer was read conditionally on the timing
of the local pairlist transfer. But the local pairl...

04:33 PM GROMACS Bug #3124: significant performance loss due to DLB auto-off when PP/PME load >1

Note that the DLB degradation check is based on the cycles for the full step and exponential averaging, so that is qu...