Installing gromacs2024+plumed2.9 on apple silicon with GPU support

User discussions
1

GROMACS version: 2024.1
GROMACS modification: Yes/No

Hello,

I am attempting to install gromacs 2024.1 patched with plumed 2.9 and apple silicon GPU support. It gets very close to finishing, but crashed out 90% into the gromacs make. It crashes out with the following error (amongst others):

/downloads/gromacs-2024.1/src/gromacs/mdrun/md.cpp:308:118: error: use of undeclared identifier ‘ms’
308 | simulationsShareState = useReplicaExchange || usingEnsembleRestraints || awhUsesMultiSim || (plumedswitch && ms); // PLUMED hack, if we have multiple sim and plumed we usually want them to be in sync

Some details of the installation:

  • clang and clang++ are used to compile both plumed and gromacs (installed via home-brew)

plumed is configured using
./configure --prefix=$MAIN_INSTALL_DIR --enable-modules=opes+crystallization+manyrestraints+pytorch

gromacs is configured using
cmake …/ -DCMAKE_INSTALL_PREFIX=$MAIN_INSTALL_DIR -DGMX_GPU=OpenCL

Any ideas would be really welcome. I have the same/similar issues when using gromacs 2023.2 as well as with the dev plumed 2.10 version.

Thanks in advance!

2

Does GROMACS compile correctly without patching it with plumed? If so, it is a plumed related problem and you may have more luck and help in the plumed forum!

3

Hi obZehn,

Yes it does so probably you are right! Thanks a lot :)