GROMACS development

01/24/2020

08:30 PM GROMACS Task #3253 (Resolved): Remove support for free-energy soft-core power 48

Applied in changeset commit:7064faa9a2d967a34df366ec97b304bd79ef8b32.

08:25 PM GROMACS Revision 7064faa9: Removed SC RPower 48 from FEP kernel

With RPower 48 deprecated the FEP kernel has been simplified
quite a lot.
Fixes #3253.
Change-Id: Ic18d9f938679b2a7...

01/23/2020

04:47 PM GROMACS Revision 7cbc4181: Minor cosmetic improvements in AWH

Remove duplicated inputrec outputs.
Clarify that user input data should be in kT.
Change-Id: I51b733f0a1969b8e523276...

01/10/2020

12:06 PM GROMACS Task #2855: Allow compiling GROMACS without C compiler

I agree that building TNG using ExternalProject seems to be a reasonable solution. I haven't looked into what CMake c...

12/20/2019

09:51 AM GROMACS Bug #2958: Compiling master (to become 2020) using CUDA 9.0

I agree. CUDA 9.2 is required to use gcc-7. This is worrying since CUDA 9.0 (or possibly 9.1) is the version availabl...

09:21 AM GROMACS Bug #3125: OpenCL on Volta and Turing borken

No change I think. I guess we still need to blacklist NVIDIA CC 7.0 and 7.5.

12/18/2019

03:17 PM GROMACS Bug #3250: Continuing (appending) from checkpoint makes energy files corrupt

To clarity, gmx energy can open the file, but not read the data past the checkpoint append. The message is:
"Fatal e...

03:15 PM GROMACS Bug #3250 (Closed): Continuing (appending) from checkpoint makes energy files corrupt

If restarting from a checkpoint energy files can no longer be opened (with 'gmx energy' or 'gmx awh').
The guilty co...

11/28/2019

11:05 AM GROMACS Bug #3217: AWH with local-boltzmann gives Assertion failed in gmx::BiasState::warnForHistogramAnomalies

I realised I'm not sure it's on step 0. It might be one of the first steps.

10:50 AM GROMACS Bug #3217: AWH with local-boltzmann gives Assertion failed in gmx::BiasState::warnForHistogramAnomalies

No, I got the same error.