GROMACS development

09/27/2019

03:32 PM GROMACS Bug #3109: Error in image for virtual interaction sites

Ah, sorry. No there is only the circle and possibly the theta (not sure where it should be) that I noticed

10:11 AM GROMACS Bug #3109 (Closed): Error in image for virtual interaction sites

There appears to be some errors in the graphics explaining virtual interaction sites in the manual for the 2020-beta....

06/11/2019

01:42 PM Support Platforms Bug #2935: redmine issue updates about gerrit uploads stopped working

My memory from the modification/update to the original script is unfortunately lacking, I think Rossen supplied me wi...

02/19/2019

11:55 AM GROMACS Bug #2752: Memory usage when reading 2019-beta2 .tpr-files with trjconv from version 2018.3

Yes this might very well be the case. I (for obvious reasons) didn't try to reproduce it more than 2 times, and when ...

11/19/2018

10:45 AM GROMACS Bug #2752: Memory usage when reading 2019-beta2 .tpr-files with trjconv from version 2018.3

Looks like the issue doesn't recreate itself anymore for some reason, now it throws this error message and quits ever...

11/09/2018

04:03 PM GROMACS Bug #2752 (Rejected): Memory usage when reading 2019-beta2 .tpr-files with trjconv from version 2018.3

Trying to to use "gmx trjconv" in version 2018.3 and accidentally supplying a .tpr-file created with 2019-beta2 immed...

11/07/2018

02:36 PM GROMACS Bug #2741 (Closed): mdrun verbose prints a newline to the terminal for each update

When running with "gmx mdrun -v" every update is printed on a new line as long as a time is given.
starting mdrun ...

07/26/2014

04:46 PM GROMACS Bug #1552: LJPME bug with SSE2 kernels

Not that I'm aware of. I can dig into it a bit more in detail the upcoming week

11:17 AM GROMACS Bug #1552: LJPME bug with SSE2 kernels

Using GMX_SIMD=reference or AVX_256 as suggested by Szilard will not result in an error.

I've only been able to r...

07/08/2014

11:57 AM GROMACS Bug #1552: LJPME bug with SSE2 kernels

I get the same behaviour for both MPI and Thread-MPI
Tracked the issue a bit further, the strange kinetic-energy v...