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Gromacs 2018.1 for LX (intel)

Webpage

http://www.gromacs.org/

Version

2018.1

Build Environment

  • Intel Compiler 2018.2.199
  • Intel MKL 2018 Update 2
  • Intel MPI 2017.3.196
  • cmake 3.8.2

Files Required

  • gromacs-2018.1.tar.gz
  • (regressiontests-2018.1.tar.gz; testset)

ビルド手順

#!/bin/sh

VERSION=2018.1
INSTALL_PREFIX=/local/apl/lx/gromacs2018.1

BASEDIR=/home/users/${USER}
GROMACS_TARBALL=${BASEDIR}/gromacs-${VERSION}.tar.gz
WORKDIR=/work/users/${USER}

CMAKE=/local/apl/lx/cmake3.8.2/bin/cmake

#---------------------------------------------------------------------
umask 0022

cd ${WORKDIR}
if [ -d gromacs-${VERSION} ]; then
  mv gromacs-${VERSION} gromacs_erase
  rm -rf gromacs_erase &
fi

tar xzf ${GROMACS_TARBALL}
cd gromacs-${VERSION}

# compiler setting
export CC=icc
export CXX=icpc
export F77=ifort
export F90=ifort
export FC=ifort

# single precision, no MPI
mkdir rccs-s
cd rccs-s
${CMAKE} .. \
   -DCMAKE_INSTALL_PREFIX=${INSTALL_PREFIX} \
   -DCMAKE_VERBOSE_MAKEFILE=ON \
   -DGMX_MPI=OFF \
   -DGMX_GPU=OFF \
   -DGMX_DOUBLE=OFF \
   -DGMX_THREAD_MPI=ON \
   -DGMX_FFT_LIBRARY=mkl \
   -DREGRESSIONTEST_DOWNLOAD=OFF
make -j12 && make install
cd ..

# double precision, no MPI
mkdir rccs-d
cd rccs-d
${CMAKE} .. \
   -DCMAKE_INSTALL_PREFIX=${INSTALL_PREFIX} \
   -DCMAKE_VERBOSE_MAKEFILE=ON \
   -DGMX_MPI=OFF \
   -DGMX_GPU=OFF \
   -DGMX_DOUBLE=ON \
   -DGMX_THREAD_MPI=ON \
   -DGMX_FFT_LIBRARY=mkl \
   -DREGRESSIONTEST_DOWNLOAD=OFF
make -j12 && make install
cd ..

# compiler setting for MPI versions
export CC=mpiicc
export CXX=mpiicpc
export F77=mpiifort
export F90=mpiifort
export FC=mpiifort

# single precision, with MPI
mkdir rccs-mpi-s
cd rccs-mpi-s
${CMAKE} .. \
   -DCMAKE_INSTALL_PREFIX=${INSTALL_PREFIX} \
   -DCMAKE_VERBOSE_MAKEFILE=ON \
   -DGMX_MPI=ON \
   -DGMX_GPU=OFF \
   -DGMX_DOUBLE=OFF \
   -DGMX_THREAD_MPI=OFF \
   -DGMX_FFT_LIBRARY=mkl \
   -DREGRESSIONTEST_DOWNLOAD=OFF
make -j12 && make install
cd ..

# double precision, with MPI
mkdir rccs-mpi-d
cd rccs-mpi-d
${CMAKE} .. \
   -DCMAKE_INSTALL_PREFIX=${INSTALL_PREFIX} \
   -DCMAKE_VERBOSE_MAKEFILE=ON \
   -DGMX_MPI=ON \
   -DGMX_GPU=OFF \
   -DGMX_DOUBLE=ON \
   -DGMX_THREAD_MPI=OFF \
   -DGMX_FFT_LIBRARY=mkl \
   -DREGRESSIONTEST_DOWNLOAD=OFF
make -j12 && make install
cd ..

Notice

GPU version (with Intel Compiler 2015 and CUDA 8.0) is not installed, since it causes errors in TIP4P related tests (this is the same as gromacs 2016.5).