GROMACS development

06/13/2018

06:51 PM GROMACS Feature #2545: Should grompp fix periodicity of input files?

.... But that still leaves the danger if somebody tries to fit a periodic molecule we did not make whole (not to ment...

06/06/2018

12:51 PM GROMACS Revision d4947527: Use default CMake path variables

Remove our homegrown path variables for binaries, libraries,
manpages and data in favor of the ones documented as par...

10:15 AM GROMACS Bug #2541 (Resolved): BUILD_OWN_FFTW fails regression tests

Applied in changeset commit:c17474b3a82a544b5a145baf73285e7c321495ed.

09:48 AM GROMACS Revision c17474b3: Bump GMX_BUILD_OWN_FFTW to 3.3.8 to avoid bugs

FFTW-3.3.8 seems to fix build errors with AVX-512, and
as reported on the FFTW web page it also removes the -ffast-ma...

06/05/2018

10:37 PM GROMACS Feature #2545: Should grompp fix periodicity of input files?

If we think about this from the user's point-of-view, he or she will typically just be asking "fit frame X on the ref...

11:58 AM GROMACS Bug #2541: BUILD_OWN_FFTW fails regression tests

FFTW-3.3.8 seems to fix this problem too, so I'll push a change where we simply bump the version for now.

06/04/2018

08:03 PM GROMACS Bug #2541: BUILD_OWN_FFTW fails regression tests

I just had a look at the FFTW page, and apparently FFTW-3.3.7 in combination with GCC-8 results in broken builds due ...

06/01/2018

12:11 AM GROMACS Bug #2533: GROMACS fails to build with lmfit-7.0

In hindsight, it might have been a bad decision to allow lmfit in the first place.
There is at least (?) one versi...

12:08 AM GROMACS Bug #2541 (Closed): BUILD_OWN_FFTW fails regression tests

Ubuntu-18.04, default compilers, and default builds.
If fftw-3.3.5 is downloaded manually and compiled, all regres...

03/16/2018

12:53 AM GROMACS Bug #2421: EwaldUnitTests and SimdUnitTests fail on ppc64le with gcc-8.0.1

Based on the IBM feedback, it's only version 8 that will get the ABI change.
I would suggest that we simply add a ...