install gromacs mkl linux

Assalamu’alaikum warahmatullahi wabarakatuh

Kali ini aku ingin membahas bagaimana instalasi gromacs dengan MKL. Gromacs adalah salah satu tool yang powerful untuk simulasi MD.

cp ~/neax/dokumen/download/gromacs-4.6.3.tar.gz .
tar zxfv gromacs-4.6.3.tar.gz
mkdir gro
cd gromacs-4.6.3/
mkdir build
cd build/
export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/usr/lib/openmpi/lib:/opt/intel/composer_xe_2011_sp1.9.293/mkl/lib/intel64
export LDFLAGS=”-L/opt/intel/composer_xe_2011_sp1.9.293/mkl/lib/intel64 -lmkl_intel_ilp64 -lmkl_sequential -lmkl_core -lpthread -lm”
export CFLAGS=”-DGMX_QMMM_CPMD”
export CPPFLAGS=”-I/opt/intel/composer_xe_2011_sp1.9.293/mkl/include”

export CC=/usr/bin/gcc && export CXX=/usr/bin/g++ && cmake -DGMX_FFT_LIBRARY=fftw3 -DGMX_BUILD_OWN_FFTW=On -DGMX_DOUBLE=off -DCMAKE_INSTALL_PREFIX=/home/rigaku/neax/program/gro -DGMX_EXTERNAL_BLAS=/opt/intel/composer_xe_2011_sp1.9.293/mkl/lib/ ..
ls
ls src/contrib/fftw/
cp ../../fftw-3.3.2.tar.gz src/contrib/fftw/
make
mv src/contrib/fftw/fftw-3.3.2.tar.gz src/contrib/fftw/gmxfftw-prefix/src/
make
make install
jika kita belum download fftw3, tidak apa-apa karena gromacs nanti akan mendownload secara otomatis. Untuk tool analysisnya bisa menggunakan VMD. oke cukup sekian dan semoga bermanfa’at!

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