hi guys, according to the gromacs installation instructions (i think a saw it here: http://manual.gromacs.org/documentation/2018/install-guide/index.html) it could make sense to compile gromacs mdrun independently from the other gromacs tools in order to have a cross-compiled installation working with compiler optimization flags.
i am compiling gromacs inside a singularity container on a local machine and running it on a cluster. it works fine, but since i want to use high level compiler flags for simulation optimization (e.g. AVX_256) which is not available on the login nodes where i want to (need to) run commands such as editconf, solvate, etc., but available on the cluster nodes where mdrun is executed, i indeed need to compile mdrun independently from the rest. i just don't know how exactly to achieve that. currently, i'm compiling in two stages (non-mpi and mpi version) inside the container: GMXVSN="gromacs-2018.1" #"gromacs-5.1.2" TOOLPATH=/opt ## first round (without MPI) tar xzf ${GMXVSN}.tar.gz mv ${GMXVSN} ${GMXVSN}_src mkdir ${GMXVSN} cd ${GMXVSN}_src mkdir build && cd build cmake .. -DCMAKE_INSTALL_PREFIX=${TOOLPATH}/${GMXVSN} -DGMX_BUILD_OWN_FFTW=ON -DGMX_MPI=OFF -DGMX_USE_RDTSCP=OFF -DGMX_THREAD_MPI=OFF -DGMX_DEFAULT_SUFFIX=OFF -DGMX_SIMD=SSE2 make make install cd ${TOOLPATH} rm -r ${GMXVSN}_src mv ${GMXVSN} ${GMXVSN}_BAK # backup install dir ## second round (with MPI) tar xzf ${GMXVSN}.tar.gz mv ${GMXVSN} ${GMXVSN}_src mv ${GMXVSN}_BAK ${GMXVSN} # restore install dir to put in mdrun_mpi cd ${GMXVSN}_src mkdir build && cd build cmake .. -DCMAKE_INSTALL_PREFIX=${TOOLPATH}/${GMXVSN} -DGMX_BUILD_OWN_FFTW=ON -DGMX_MPI=ON -DGMX_USE_RDTSCP=OFF -DGMX_THREAD_MPI=OFF -DGMX_BUILD_MDRUN_ONLY=ON -DBUILD_SHARED_LIBS=OFF -DGMX_BINARY_SUFFIX="_mpi" -DGMX_SIMD=SSE2 make make install cd ${TOOLPATH} . ${GMXVSN}/bin/GMXRC would some expert please give me an as concrete as possible hint, where to put which modification in order to have mdrun compiled separately (with AVX_256) from the other tools? many thanks in advance & best wishes vedat
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