GROMACS-2019.4-foss-2019a.eb is not part of the EasyBuild repo so 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. ________________________________________ From: easybuild-requ...@lists.ugent.be <easybuild-requ...@lists.ugent.be> on behalf of Loris Bennett <loris.benn...@fu-berlin.de> 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
