GROMACS development

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...

10/11/2019

09:14 AM GROMACS Bug #3125: OpenCL on Volta and Turing borken

Szilárd Páll wrote:
> Magnus Lundborg wrote:
> > I didn't know Volta was broken. Is it only OpenCL that's the probl...

10/10/2019

06:19 PM GROMACS Bug #3125: OpenCL on Volta and Turing borken

It worked on threadripper-gpu02. So, should this be closed then?

05:44 PM GROMACS Bug #3125: OpenCL on Volta and Turing borken

I didn't know Volta was broken. Is it only OpenCL that's the problem? I'll try threadripper-gpu02 and report (possibl...

10/09/2019

07:32 PM GROMACS Bug #3125: OpenCL on Volta and Turing borken

It works on my computer at home as well (I cannot get cmake to identify the correct opencl versions on my machine at ...

10:50 AM GROMACS Bug #3125 (New): OpenCL on Volta and Turing borken

The attached system (testosterone in a stacked lipid bilayer system with little water) crashes on step 0 when using O...