Hi Åke, Åke Sandgren <[email protected]> writes:
> GROMACS-2019.4-foss-2019a.eb is not part of the EasyBuild repo so Thanks for spotting that. I can't find a local GROMACS-2019.4-foss-2019a.eb, so I am not sure where that came from. > there might be something different in the local version compared to > for instance GROMACS-2019.3-foss-2019b.eb which do build single/double > + mpi/no-mpi versions > > gmx (single precision, no mpi) > gmx_d (double precision, no mpi) > gmx_mpi (single precision, mpi) > gms_mpi_d (double precision, mpi) > > That's what you should be getting. With GROMACS-2019.4-foss-2019b.eb that is indeed what I get. Obviously the local EC that existed was borked, so sorry for the noise. Cheers, Loris > ________________________________________ > From: [email protected] > <[email protected]> on behalf of Loris Bennett > <[email protected]> > Sent: Wednesday, February 8, 2023 10:54 > To: easybuild > Subject: [easybuild] [GROMACS/2019.4-foss-2019a] Double precision version by > default? > > Hi, > > My apparently incorrect understanding of the GROMACS easyblock > > > https://eur01.safelinks.protection.outlook.com/?url=https%3A%2F%2Fgithub.com%2Feasybuilders%2Feasybuild-easyblocks%2Fblob%2Fdevelop%2Feasybuild%2Feasyblocks%2Fg%2Fgromacs.py&data=05%7C01%7Cake.sandgren%40umu.se%7Cbc687c2b231a432daab208db09badc60%7C5a4ba6f9f5314f329467398f19e69de4%7C0%7C0%7C638114470389855809%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000%7C%7C%7C&sdata=F5%2BfbwXy%2BTIoaOvGTSqkbS4X8eEYvf27mWm53Z%2B1EMY%3D&reserved=0 > > is that for non-CUDA versions, the default is to build a double > precision version. However, building > > GROMACS/2019.4-foss-2019a > > just gives me a single precision version. > > Where am I going wrong? > > Cheers, > > Loris > > -- > Dr. Loris Bennett (Herr/Mr) > ZEDAT, Freie Universität Berlin -- Dr. Loris Bennett (Herr/Mr) ZEDAT, Freie Universität Berlin
