GROMACS development

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.

08:52 AM GROMACS Bug #3217 (Closed): AWH with local-boltzmann gives Assertion failed in gmx::BiasState::warnForHistogramAnomalies

When running AWH with local-boltzmann target on step 0 I get:
Program: gmx mdrun, version 2019.5-dev-20191125-...

11/04/2019

11:37 AM GROMACS Bug #3125: OpenCL on Volta and Turing borken

With the latest version of FEP PME on GPU ( https://gerrit.gromacs.org/c/gromacs/+/13382 ) CC 3.0 works since there i...

10/13/2019

11:46 PM GROMACS Bug #3125: OpenCL on Volta and Turing borken

Szilárd Páll wrote:
> Szilárd Páll wrote:
> > Here's the relevant clinfo code that we should adopt:
> > https://gi...