GROMACS development

08/15/2018

04:05 PM GROMACS Bug #2397: Difference between single rank and multiple rank when pulling using constraints relative to rest of the system

I guess such a check could be a good idea. But what if atoms move to be further away from the PBC than half the box s...

08/14/2018

01:12 PM GROMACS Bug #2397: Difference between single rank and multiple rank when pulling using constraints relative to rest of the system

The behavior still remains with the current master branch. It is possible that this is due to a too large pull group ...

06/04/2018

03:30 PM GROMACS Bug #2507 (Resolved): MSAN error in TNG

Applied in changeset commit:0ffc06b3e00d3239cafdd487d05fd6e7ef70bfbd.

03:19 PM GROMACS Revision 0ffc06b3: Write lambdas and box to TNG at correct intervals

Lambdas and box sizes are supposed to be written at the lowest common
denominator of the interval of all outputs to t...

05/29/2018

05:25 PM GROMACS Bug #2507: MSAN error in TNG

The problem was that lambdas and box sizes were not written as often as expected. Hopefully everything works with the...

04/19/2018

02:33 PM TNG trajectory library Bug #2484 (Resolved): Push release tags to github

Fixed.

02:27 PM TNG trajectory library Bug #2484: Push release tags to github

The repositories seem to be in sync. Apparently the tags were not properly merged into gerrit.

02:22 PM TNG trajectory library Bug #2484: Push release tags to github

I'd completely forgotten that there was even a github repo. I'll look into if there's any way to keep them synced.

03/29/2018

02:10 PM GROMACS Revision 66e650ff: Improved check of if only forces are computed in do_pairs()

Use the check introduced in I67bdb0cba9c6ec20b to see if the
SIMD version can be used.
Change-Id: I3dfd401aa1dc42175...

02/05/2018

01:06 PM GROMACS Bug #2397: Difference between single rank and multiple rank when pulling using constraints relative to rest of the system

The problem was identified to be related to single rank vs multiple rank. Subject updated.