GROMACS development

11/24/2020

09:02 AM GROMACS Revision a30cf2a9: Improve handling of CUDA API errors

Consolidate the construction of the printed error message in one
place and make sure that the CUDA API information on...

11/23/2020

06:56 PM GROMACS Revision 84e7aa59: Make corresponding device active before each TestDevice is created

When populating the list of GPU devices for tests, the DeviceContext and
DeviceStream objects are created for each Te...

03:24 PM GROMACS Revision 0787bf7e: Separate VV first and second steps from MD loop

This combines code blocks that are only active for VV
integrators, and moves them into a separate source file.
Makes ...

02:52 PM GROMACS Revision 04c4bbc7: Remove coolquote that sounds offensive without context

11/17/2020

07:42 PM GROMACS Revision a33ff993: Use lambdas to get the list of PBC names from the map of PBCs in constraints tests

Extracting the names directly from the map allows to avoid repeating
and matching the names when the list is created ...

11/09/2020

11:50 AM GROMACS Revision a9ff0c7f: Remove source file that is no longer in use

All CUDA data transfer calls now use the same wrappers, the
NBNXM-specific wrapers can be removed.

11/06/2020

08:26 AM GROMACS Revision 00749f0e: Fix doxygen comments formattig in update.h

11/03/2020

08:43 AM GROMACS Revision 8d94b9ce: Make the message why GPU bondeds are not available more clear

Closes #3728

10/27/2020

06:55 AM GROMACS Revision 2c816435: Remove unused velocity scaling enum value

The velocities are never scaled by a full matrix, hence
the extra value in the enumeration is not needed. Having
extr...

10/26/2020

07:34 AM GROMACS Revision 01297f01: Clear constraints RMSD values upon domains reset

When atoms migrate from one domain to another, some domains can be
left without constraints assigned to them. In this...