gromacs-2018_install

#!/usr/bin/env bash

###############################################
# Installing GROMACS with PLUMED
#
# NOTE: build with UCL_PLATFORM_OPTS="-DGMX_SIMD=SSE4.1" on Legion 

package_name="gromacs"
package_version="2018"
package_description="GROMACS is a package for performing molecular dynamics, i.e. simulate the Newtonian equations of motion for systems with hundreds to millions of particles."
SRC_ARCHIVE=${SRC_ARCHIVE:-ftp://ftp.gromacs.org/pub/gromacs/gromacs-$package_version.tar.gz}

source includes/source_includes.sh
module purge
require gcc-libs
require cmake
require compilers/intel/2017/update1
require mpi/intel/2017/update1/intel

make_build_env ""

set -e

cd "$build_dir"

wget "$SRC_ARCHIVE"
tarfile=$(basename "${SRC_ARCHIVE}")

manifest sha256:deb5d0b749a52a0c6083367b5f50a99e08003208d81954fb49e7009e1b1fd0e9 ${tarfile}

tar -xf "$tarfile"

cd "${package_name}-${package_version}"

mkdir build
cd build

echo "Building and installing full, serial, single precision GROMACS with gmx view"
cmake .. \
    -DGMX_FFT_LIBRARY=mkl \
    $UCL_PLATFORM_OPTS \
    -DGMX_X11=ON \
    -DCMAKE_INSTALL_PREFIX=$install_prefix \
    $CMAKE_FLAGS
make
make install
  
echo "Building and installing full, serial, double precision GROMACS with gmx view"
cmake .. \
    -DGMX_DOUBLE=on \
    -DGMX_FFT_LIBRARY=mkl \
    $UCL_PLATFORM_OPTS \
    -DGMX_X11=ON \
    -DCMAKE_INSTALL_PREFIX=$install_prefix \
    $CMAKE_FLAGS
make
make install
  
echo "Building and installing mdrun-only, MPI, single precision GROMACS"
cmake .. \
    -DGMX_DOUBLE=off \
    -DGMX_MPI=on \
    -DGMX_BUILD_MDRUN_ONLY=ON \
    -DGMX_FFT_LIBRARY=mkl \
    $UCL_PLATFORM_OPTS \
    -DCMAKE_INSTALL_PREFIX=$install_prefix \
    $CMAKE_FLAGS
make
make install

echo "Building and installing mdrun-only, MPI, double precision GROMACS"
cmake .. \
    -DGMX_DOUBLE=on \
    -DGMX_MPI=on \
    -DGMX_BUILD_MDRUN_ONLY=ON \
    -DGMX_FFT_LIBRARY=mkl \
    $UCL_PLATFORM_OPTS \
    -DCMAKE_INSTALL_PREFIX=$install_prefix \
    $CMAKE_FLAGS
make
make install

make_module \
    -o "${module_dir}/${package_label}" \
    -p "$install_prefix" \
    -w "Adds ${package_name} ${package_version} to your environment. ${package_description}" \
    -c "$package_name" \
    -r gcc-libs \
    -r compilers/intel/2017/update1 \
    -r mpi/intel/2017/update1/intel

chmod -R a+rX "${module_dir}"                                               
echo "Modules in: ${module_dir}"