GROMACS development

06/20/2019

12:34 AM GROMACS Bug #2989: (thread-) MPI setup hanging on bs_jetson_tk1

I didn't spot anything that suggested the code is a problem :-( I suggest we revert my change (on Monday!)

04:41 PM GROMACS Bug #2989: (thread-) MPI setup hanging on bs_jetson_tk1

ok i'll look over the code again on the flight

03:38 PM GROMACS Bug #2986: Post submit failing in two configurations

I've definitely seen timeouts, and the first commit that introduced them was definitely the one where I reorganized t...

06/18/2019

11:14 PM GROMACS Revision 763e638f: Move code handling mdrun -gpu_id to taskassignment module

Also made the error message report all incompatible GPU IDs, not just
the first, and do so by throwing an exception.
...

03:30 AM GROMACS Bug #2981 (New): segfault in opencl build

On an agent config @gcc-8 openmp simd=avx2_256 gpuhw=amd opencl-1.2 clFFT-2.14 buildfftw host=bs_gpu01,bs_gpu01@, a...

06/12/2019

11:13 PM GROMACS Revision b277931f: Fix pygments detection for sphinx for docs build

Got broken in 29616660 but somehow wasn't a problem in the docs build
on the dedicated slave for that.
Refs #2615
C...

05:35 PM GROMACS Bug #2709: pygments cannot be detected with PythonInterp is python3

Not sure if relevant, but discussion related to this issue at https://redmine.gromacs.org/boards/6/topics/1355?r=1360...

05:34 PM GROMACS Feature #2615 (Accepted): Switch to Python3

We will need to change our docs-build link checker, as the one we used to use requires python2, is unmaintained, and ...

10:42 AM GROMACS Bug #2974: position-restraints regressiontest fails on intel GPU

I reproduced on my i7-7500U (neo), but without leads, we'll have to bump this for now

06/11/2019

06:05 PM GROMACS Revision a6792558: Use RAII approaches for hardware information detection

Eliminated gmx_hardware_info_free. The lifetime of the hardware info
should be from the first time it is needed until...