Gromacs 2016.1 for Primargy

Webpage

http://www.gromacs.org/

Version

 2016.1

Tools for Compiling

  • Intel Compiler 16.0.2
  • Intel MPI 5.1.3.181
  • cmake 2.8.12
  • g++ (GCC) 4.9.2

Necessary Files for Compiling

  • gromacs-2016.1.tar.gz

Procedure of Compiling

#!/bin/csh -f
umask 022
set file_gromacs=/home/users/${USER}/build/gromacs2016.1/gromacs-2016.1.tar.gz
set prefix=/local/apl/pg/gromacs2016.1
set work=/work/users/${USER}
#------------------------------------------------------------------------------
cat <<EOF | scl enable devtoolset-3 csh
cd ${work}
if (-d gromacs-2016.1) then
  mv gromacs-2016.1 gromacs-erase
  rm -rf gromacs-erase &
endif
tar xzf ${file_gromacs}
cd gromacs-2016.1
#
setenv CC icc
setenv CXX icpc
setenv F77 ifort
setenv F90 ifort
setenv FC ifort
mkdir rccs-s
cd rccs-s
cmake28 .. -DCMAKE_INSTALL_PREFIX=${prefix} \
    -DCMAKE_VERBOSE_MAKEFILE=ON \
    -DGMX_MPI=OFF \
    -DGMX_GPU=OFF \
    -DGMX_DOUBLE=OFF \
    -DGMX_THREAD_MPI=OFF \
    -DGMX_FFT_LIBRARY=mkl \
    -DREGRESSIONTEST_DOWNLOAD=OFF
make -j 12
make install
cd ..
#
mkdir rccs-d
cd rccs-d
cmake28 .. -DCMAKE_INSTALL_PREFIX=${prefix} \
    -DCMAKE_VERBOSE_MAKEFILE=ON \
    -DGMX_MPI=OFF \
    -DGMX_GPU=OFF \
    -DGMX_DOUBLE=ON \
    -DGMX_THREAD_MPI=OFF \
    -DGMX_FFT_LIBRARY=mkl \
    -DREGRESSIONTEST_DOWNLOAD=OFF
make -j 12
make install
cd ..
#
setenv CC mpiicc
setenv CXX mpiicpc
setenv F77 mpiifort
setenv F90 mpiifort
setenv FC mpiifort
mkdir rccs-mpi
cd rccs-mpi
cmake28 .. -DCMAKE_INSTALL_PREFIX=${prefix} \
    -DCMAKE_VERBOSE_MAKEFILE=ON \
    -DGMX_MPI=ON \
    -DGMX_GPU=OFF \
    -DGMX_DOUBLE=OFF \
    -DGMX_THREAD_MPI=OFF \
    -DGMX_FFT_LIBRARY=mkl \
    -DMPIEXEC=/opt/intel/impi/5.1.3.181/intel64/bin/mpirun \
    -DREGRESSIONTEST_DOWNLOAD=OFF
make -j 12
make install
cd ..
#
mkdir rccs-mpi-d
cd rccs-mpi-d
cmake28 .. -DCMAKE_INSTALL_PREFIX=${prefix} \
    -DCMAKE_VERBOSE_MAKEFILE=ON \
    -DGMX_MPI=ON \
    -DGMX_GPU=OFF \
    -DGMX_DOUBLE=ON \
    -DGMX_THREAD_MPI=OFF \
    -DGMX_FFT_LIBRARY=mkl \
    -DMPIEXEC=/opt/intel/impi/5.1.3.181/intel64/bin/mpirun \
    -DREGRESSIONTEST_DOWNLOAD=OFF
make -j 12
make install
cd ..
EOF
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