GROMACS development

03/05/2020

04:50 PM GROMACS Task #3290: Require CMake >= 3.12

Perhaps it is too late to weigh in, but I would vote for requiring 3.13 since it will not affect compatibility any mo...

02/20/2020

05:39 PM GROMACS Bug #3387 (New): Death test bug

When running "make -j16 check" with the following modules loaded,
1) cuda/10.1
2) cmake/3.13.1
3) fftw/3.3.8...

02/17/2020

09:52 AM GROMACS Feature #3117: Coulomb FEP PME on GPU

I have not tested it myself, but Pascal mentioned when he came in January that he has a nice bench-marking suite. It ...

02/14/2020

10:43 AM GROMACS Feature #3374: SimulationInput abstraction

There a few further issues (at least!) that would block this implementation and thus also must be addressed to move t...

12/11/2019

09:25 AM GROMACS Task #2730 (Closed): Add tests for gmx_genion

12/06/2019

03:27 PM GROMACS Feature #2961: How should Python package find GROMACS resources under various circumstances?

Eric Irrgang wrote:
> Eric Irrgang wrote:
> > For issues such as helping users to build mpi4py...
>
> Note that ...

11/15/2019

07:49 AM GROMACS Revision 1a766ea9: Fuse two adjacent neighbor search branches in do_force

Change-Id: I8f81451fbce86f1bd26388ed2348112363bc3bbf

11/14/2019

05:47 PM GROMACS Revision 126a0b48: Remove qm dependence on forcerec in do_force_lowlevel

Also cleaned up some initialization.
Change-Id: Iccc5e80ace52409d734089714c49302c2f0fb994

01:27 PM GROMACS Revision cdaecfcf: Remove useGpuNonbonded from launchGpuEndOfStepTasks function signature

Change-Id: Ic2418a6db1640474409a8428f55e3ba035d98b6c

11/13/2019

02:00 PM GROMACS Revision 6e65c60c: Create clang-tidy cmake option

This option checks that clang-tidy will work and allows clang-tidy
to be set using the libcurses gui.
Change-Id: I66...