GROMACS version:
GROMACS modification: Yes/No
Here post your question
First, i have just installed GROMACS 2024 on a HPC …
first time i used miniconda -i got the normal gmx version - and it worked very fine for me till i tried to use CHARMM36 FF, i noticed that the file reading is SLOW … for example while reading lipid files it takes over 30 mins idk why or how … i tried installing it manually using this
cmake -DCMAKE_INSTALL_PATH=****/data/installed_pkgs/gromacs24/ -DGMX_BUILD_OWN_FFTW=ON -DREGRESSIONTEST_DOWNLOAD=ON -DGMX_MPI=on -DCMAKE_CXX_COMPILER=/eb/software/GCCcore/12.3.0/bin/g++ -DCMAKE_C_COMPILER=/eb/software/GCCcore/12.3.0/bin/gcc
i used OpenMPI 4.1.5 too
first i want to be able to use the power of the HPC if u have a better cmake pls tell me
second … i tried installing GROMACS in my linux -debian 12- and it worked fine … no slowness or anything …
is that normal ?!
Thanks for your time