Gromacs constant pH + PLUMED

[laraPPr]

• link to support ticket: 2026011260001681
• website: https://www.gromacs.org
• installation docs: https://github.com/easybuilders/easybuild-easyconfigs/blob/develop/easybuild/easyconfigs/g/GROMACS/GROMACS-2021.3-foss-2021a-CUDA-11.3.1-PLUMED-2.7.2.eb AND https://github.com/easybuilders/easybuild-easyconfigs/blob/develop/easybuild/easyconfigs/g/GROMACS/GROMACS-2023.3-foss-2023a-CUDA-12.1.1-PLUMED-2.9.0.eb
• toolchain: foss/2023a or try newer
• easyblock to use: GROMACS
• required dependencies:
  • ...
• optional dependencies:
  • ...
• notes:
  • He want the constant ph patch from this request, Gromacs constant pH #583. plus plumed
• effort: (TBD)
• other install methods
  • conda: yes (link?) / no
  • container image: yes (link?) / no
  • pre-built binaries (RHEL8 Linux x86_64): yes (link?) / no
  • easyconfig outside EasyBuild: yes / no

[pavelToman]

There is a problem with Gromacs-constant-pH and CUDA support:

• Gromacs-constant-pH is a fork of v2021 which support CUDA only up to v11.x, so it does not work with CUDA-12.1.1 (for foss/2023a toolchain)
• when I go for CUDA-11.8.0 there is another problem - this CUDA version is not compatible with GCC-12.x even when I use --allow-unsupported-compiler
• I can try to make a patch to let CUDA-12.1.1 works with Gromacs - it needs to update the code, so this Gomacs fork’s gpubondedkernels.cu uses CUDA atomicAdd with a destination pointer of type gmx::ForceBufferElementType* plus a float3 value. CUDA provides overloads for float*, and CUDA vector types like float3, but it does not provide an overload that matches this “GROMACS force buffer element” type. Newer CUDA versions also tend to be stricter about overload resolution, so this breaks on CUDA 12.x.

[boegel]

@pavelToman Can you reach out upstream and ask about compatibility with CUDA 12.x?

[boegel]

First look into CPU-only installation of this (with PLUMED included)