GROMACS development

09/28/2020

04:42 PM GROMACS Revision 6e131a74: Fix check for BitScanReverse64

09/25/2020

05:21 PM GROMACS Revision c791edb0: Ensure the modular simulator runs only when it should

Previous checks were ineffective if an unsupported inputrec
was accompanied by GMX_USE_MODULAR_SIMULATOR.
Change-Id:...

09/23/2020

08:00 PM GROMACS Revision 3744ed1a: Report name of missing OpenCL kernels

Refs #3686

04:56 PM GROMACS Revision 28709a01: Permit comparison of only first frames

Integration tests of mdrun sometimes want to compare only the
quantities from the first frame of a trajectory. This ...

09/22/2020

04:14 PM GROMACS Revision 283da1fd: Split mdrun-test

The PME tests are the most time-consuming part, so have been split off.

09/21/2020

05:26 PM GROMACS Revision 5d34a798: Wrong logic was used

Log files in gitlab gave the warning message for twin-cutoff, but we
are not setting these env variables.

09/16/2020

05:41 PM GROMACS Revision 1ec47502: Activate AMD OpenCL build in release matrix

This had never been turned on.
Fixed missing file for OpenCL installation.
Also reordered the install list in alpha...

09/12/2020

01:43 PM GROMACS Revision 73aa17a3: Fix GPU device info broadcast with MPI

08/26/2020

12:41 PM GROMACS Revision 8c83c4c8: Permit build with CUDA 11.0

The unannounced removal of SM 30 means cmake fails on all
GROMACS releases prior to this.
Fixes isHostMemoryPinned f...

08/17/2020

03:35 PM GROMACS Revision 48f9056c: Allow simpler use of scripted container builds

There's no need to have a list of supported versions of things in the
script that supports building CI images. We sho...