Gromacs 4.6.5 for UV2000

Webpage

http://www.gromacs.org/

Version

Gromacs 4.6.5

Tools for Compiling

• Intel Compiler 14.0.2
• MPT 2.0.7
• cmake 2.8

Necessary Files for Compiling

gromacs-4.6.5.tar.gz

Attention

Setting GMX_CPU_ACCELERATION=AVX_256 makes two fails in freeenergy of regressiontests.

Procedure of Compiling

#!/bin/csh -f
umask 022
set file_gromacs=/home/users/${USER}/build/gromacs465/gromacs-4.6.5.tar.gz
set work=/work/users/${USER}
set prefix=/local/apl/uv/gromacs465
set sse41_prefix=/local/apl/uv/gromacs465_sse41
#------------------------------------------------------------------------------
cd ${work}
if (-d gromacs-4.6.5) then
  mv gromacs-4.6.5 gromacs-4.6.5-erase
  rm -rf gromacs-4.6.5-erase &
endif
tar xzf ${file_gromacs}
cd gromacs-4.6.5
#
setenv CC icc
setenv CXX icpc
setenv F77 ifort
setenv F90 ifort
setenv FC ifort
mkdir rccs
cd rccs
cmake .. -DCMAKE_INSTALL_PREFIX=${prefix} \
    -DCMAKE_VERBOSE_MAKEFILE=ON \
    -DGMX_MPI=OFF \
    -DGMX_GPU=OFF \
    -DGMX_DOUBLE=OFF \
    -DGMX_FFT_LIBRARY=mkl \
    -DREGRESSIONTEST_DOWNLOAD=OFF
make VERBOSE=1 -j 12
make install
cd ..
#
mkdir rccs-d
cd rccs-d
cmake .. -DCMAKE_INSTALL_PREFIX=${prefix} \
    -DCMAKE_VERBOSE_MAKEFILE=ON \
    -DGMX_MPI=OFF \
    -DGMX_GPU=OFF \
    -DGMX_DOUBLE=ON \
    -DGMX_FFT_LIBRARY=mkl \
    -DREGRESSIONTEST_DOWNLOAD=OFF
make -j 12
make install
cd ..
#
mkdir rccs-d-sse41
cd rccs-d-sse41
cmake .. -DCMAKE_INSTALL_PREFIX=${sse41_prefix} \
    -DCMAKE_VERBOSE_MAKEFILE=ON \
    -DGMX_MPI=OFF \
    -DGMX_GPU=OFF \
    -DGMX_DOUBLE=ON \
    -DGMX_FFT_LIBRARY=mkl \
    -DGMX_CPU_ACCELERATION=SSE4.1 \
    -DREGRESSIONTEST_DOWNLOAD=OFF
make -j 12
make install
cd ..
#
setenv CC mpicc
setenv CXX mpicxx
setenv F77 mpif90
setenv F90 mpif90
setenv FC mpif90
mkdir rccs-mpi
cd rccs-mpi
cmake .. -DCMAKE_INSTALL_PREFIX=${prefix} \
    -DCMAKE_VERBOSE_MAKEFILE=ON \
    -DGMX_MPI=ON \
    -DGMX_GPU=OFF \
    -DGMX_DOUBLE=OFF \
    -DGMX_FFT_LIBRARY=mkl \
    -DMPIEXEC=/opt/sgi/mpt/mpt-2.07/bin/mpirun \
    -DREGRESSIONTEST_DOWNLOAD=OFF
make VERBOSE=1 -j 12
make install
cd ..
#
mkdir rccs-mpi-d
cd rccs-mpi-d
cmake .. -DCMAKE_INSTALL_PREFIX=${prefix} \
    -DCMAKE_VERBOSE_MAKEFILE=ON \
    -DGMX_MPI=ON \
    -DGMX_GPU=OFF \
    -DGMX_DOUBLE=ON \
    -DGMX_FFT_LIBRARY=mkl \
    -DMPIEXEC=/opt/sgi/mpt/mpt-2.07/bin/mpirun \
    -DREGRESSIONTEST_DOWNLOAD=OFF
make -j 12
make install
cd ..
#
mkdir rccs-mpi-d-sse41
cd rccs-mpi-d
cmake .. -DCMAKE_INSTALL_PREFIX=${sse41_prefix} \
    -DCMAKE_VERBOSE_MAKEFILE=ON \
    -DGMX_MPI=ON \
    -DGMX_GPU=OFF \
    -DGMX_DOUBLE=ON \
    -DGMX_FFT_LIBRARY=mkl \
    -DGMX_CPU_ACCELERATION=SSE4.1 \
    -DMPIEXEC=/opt/sgi/mpt/mpt-2.07/bin/mpirun \
    -DREGRESSIONTEST_DOWNLOAD=OFF
make -j 12
make install
cd ..