GROMACS development

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...

10/04/2019

09:16 AM GROMACS Feature #3117: Coulomb FEP PME on GPU

This is just a quick performance test of the (still private) patch on Gerrit (13382).
Test system (decoupling test...

10/03/2019

09:41 PM GROMACS Feature #3117 (New): Coulomb FEP PME on GPU

Offload Coulomb free energy perturbations to the GPU.

09/24/2019

05:15 PM GROMACS Bug #3103 (Resolved): mdrun with -noappend no longer creates .part0001. files

Applied in changeset commit:80dc7bdacccbdb6241fd33ef0f038ebe0f6e133f.

05:08 PM GROMACS Revision 80dc7bda: Add .part0001. to files from the first run with -noappend.

There was a bug where only the runs after the first got
.partxxxx. added when running with -noappend.
Fixes #3103
C...