GROMACS development

03/19/2020

02:26 PM GROMACS Task #3446: apply maintainability updates across all GPU kernels

The first point is partly done already - see pme_gpu_program.cl

03/18/2020

05:22 PM GROMACS Revision ff4fcb63: Fix unused variable in PME OpenCL kernel

This is only found when clang is the device compiler.
Also fixed some Doxygen there
Change-Id: I5b46ef0f5c2b11f9b4e...

03:39 PM GROMACS Revision 3f1cf350: Simplify PME GPU constants

The values dependent on threadsPerAtom are now computed directly
from a class enum value, rather than indirectly from...

07:56 AM GROMACS Bug #3444: do_dssp does not work(gmx 2020 and 2020.1)

Can you share an input that works, e.g. with 2019.x please?

03/15/2020

08:33 AM GROMACS Bug #3442: continuing mdrun with -deffnm and pulling does not work

Or keep what decentralization exists and have mdrun call the modules to update their filename expectations

03/14/2020

09:11 AM GROMACS Revision e85f9450: Move testing code to test directory

This should not add bulk to libgromacs
Also decoupled some headers from unnecessarily depending on other
headers, so...

03/13/2020

10:35 AM GROMACS Revision fa5c870e: Require padded atom data for PME GPU

The unpadded case doesn't work and is hard-coded not to run, so we
should remove it.
The constant c_usePadding has b...

03/09/2020

11:27 PM GROMACS Revision fa6862b5: Consolidate PME GPU spline infrastructure

This functionality isn't utility
Change-Id: If2ddfc47fda0c6dfc3f26df2f9002564b5d0db99

03:09 PM GROMACS Feature #3395: Consider scripted composition of Dockerfiles

Agree the tag makes sense to use to express version. My original choice was based upon ignorance of common practice.

03/06/2020

07:16 PM GROMACS Revision 8e96ac77: Simplify compiling GPU code for tests

Documented and extended gmx_add_gtest_executable to let us annotate
which source files may need special treatment for...