Difference between revisions of "Benchmarking: Quantum Espresso 5.0.2 CPU only"
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(Created page with "==Download== ==Configure and Build== ==Modulefiles== ==Run==") |
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| − | == | + | ==Requirements== |
| + | # Intel Compilers | ||
| + | # Intel MKL | ||
| + | # OpenMPI (Compiled with Intel Compilers) | ||
| + | # FFTW (Compiled with Intel Compilers) | ||
| + | ==Download== | ||
| + | Traverse to the install directory | ||
| + | Download QE 5.0.2 and untar it | ||
| + | wget http://qe-forge.org/gf/download/frsrelease/116/403/espresso-5.0.2.tar.gz | ||
| + | tar zxf espresso-5.0.2.tar.gz | ||
==Configure and Build== | ==Configure and Build== | ||
| + | Load Modules | ||
| + | module load intel/compilers/13.0.1 | ||
| + | module load openmpi/1.6.3-intel-compilers | ||
| + | |||
| + | Configure | ||
| + | ./configure --enable-openmp --enable-parallel BLAS_LIBS="-lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core" \ | ||
| + | LAPACK_LIBS="-lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core" \ | ||
| + | FFT_LIBS="-L/shared/apps/fftw/fftw-3.3.3-intel-compilers/lib -lfftw3f" \ | ||
| + | INCLUDEFFTW="-I/shared/apps/fftw/fftw-3.3.3-intel-compilers/include" \ | ||
| + | CFLAGS="-O3 -xSSE4.2 -openmp" \ | ||
| + | FFLAGS="-O3 -xSSE4.2 -openmp" \ | ||
| + | FCFLAGS="-O3 -xSSE4.2 -openmp" | ||
| + | Build | ||
| + | make all | ||
==Modulefiles== | ==Modulefiles== | ||
Revision as of 07:55, 27 February 2013
Requirements
- Intel Compilers
- Intel MKL
- OpenMPI (Compiled with Intel Compilers)
- FFTW (Compiled with Intel Compilers)
Download
Traverse to the install directory Download QE 5.0.2 and untar it
wget http://qe-forge.org/gf/download/frsrelease/116/403/espresso-5.0.2.tar.gz tar zxf espresso-5.0.2.tar.gz
Configure and Build
Load Modules
module load intel/compilers/13.0.1 module load openmpi/1.6.3-intel-compilers
Configure
./configure --enable-openmp --enable-parallel BLAS_LIBS="-lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core" \ LAPACK_LIBS="-lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core" \ FFT_LIBS="-L/shared/apps/fftw/fftw-3.3.3-intel-compilers/lib -lfftw3f" \ INCLUDEFFTW="-I/shared/apps/fftw/fftw-3.3.3-intel-compilers/include" \ CFLAGS="-O3 -xSSE4.2 -openmp" \ FFLAGS="-O3 -xSSE4.2 -openmp" \ FCFLAGS="-O3 -xSSE4.2 -openmp"
Build
make all