GROMACS development

01/23/2019

06:54 AM GROMACS Feature #1165: Multi-SIMD binaries

Yes, I think that's how we should do it.

01/09/2019

02:36 PM GROMACS Feature #1165: Multi-SIMD binaries

In terms of Linux package management I don't think we want the vanilla/simple Gromacs package (with the gmx wrapper) ...

10:14 AM GROMACS Feature #1165: Multi-SIMD binaries

One challenge to keep in mind that we can't handle CUDA/OpenCL-specific ports with function-level dispatching, and I ...

01/03/2019

02:44 PM GROMACS Task #2822: Make nbnxn a module

I think this needs to be split into several smaller and fully independent modules that are not aware of each other's ...

01/02/2019

06:06 PM GROMACS Task #1505: improve handling of logging

I just stumbled upon another reason we should be careful about issuing general performance warnings to stdout/stderr....

05:46 PM GROMACS Bug #2747: nb_kernel_ElecEwSw_VdwBhamSw_GeomW4W4 regressiontest failing on Power8

They passed with gcc-8.2 for me, but instead two of the complex tests failed.

12/19/2018

08:21 PM GROMACS Bug #2804 (Rejected): Cannot append trajectory after no append flag is used

This is not a bug.
The appending functionality is *strictly* only for continuing an exact trajectory after stoppin...

10:14 AM GROMACS Task #2756: gmxapi integration testing

Agree about testing location. If the API is part of the source tree, the full integration tests should also live ther...

12/18/2018

05:22 PM GROMACS Bug #2765: gmxapi MPI tests don't handle many-core systems

Only because there hasn't been that much activity on it during the beta cycle :-)
One (minor) caveat is that the ...

11/21/2018

10:41 PM GROMACS Bug #2754: Simulated Tempering seems to be broken

Michael: What was the result of your testing last week?