Difference between revisions of "Benchmarking: Quantum Espresso 5.0.2 GPU"
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| − | Requirements | + | == Requirements == |
| − | - CUDA 5.0 | + | - CUDA 5.0 <br> |
| − | - Intel compilers | + | - Intel compilers <br> |
| − | - Intel MKL (whatever version above 10) | + | - Intel MKL (whatever version above 10) <br> |
| − | - Open MPI | + | - Open MPI |
| − | + | == Download == | |
| − | Traverse to the install directory | + | 1. Traverse to the install directory |
Download QE 5.0.2 and untar it | Download QE 5.0.2 and untar it | ||
wget http://qe-forge.org/gf/download/frsrelease/116/403/espresso-5.0.2.tar.gz | wget http://qe-forge.org/gf/download/frsrelease/116/403/espresso-5.0.2.tar.gz | ||
tar zxf espresso-5.0.2.tar.gz | tar zxf espresso-5.0.2.tar.gz | ||
| − | Change directory to espresso-5.0.2 | + | 2. Change directory to espresso-5.0.2 |
Download QE 5.0.2 GPU plugin untar | Download QE 5.0.2 GPU plugin untar | ||
wget http://qe-forge.org/gf/download/frsrelease/119/419/QE-GPU-5.0.2-build2.tar.gz | wget http://qe-forge.org/gf/download/frsrelease/119/419/QE-GPU-5.0.2-build2.tar.gz | ||
| Line 17: | Line 17: | ||
cd GPU | cd GPU | ||
| − | Load modules | + | == Configure and build == |
| − | cuda/5.0 | + | 3. Load modules |
| − | intel/compilers/13.0.1 | + | module load cuda/5.0 |
| − | openmpi/1.6.3-gpu-intel-compilers | + | module load intel/compilers/13.0.1 |
| + | module load openmpi/1.6.3-gpu-intel-compilers | ||
| − | Configure | + | 4. Configure |
./configure --enable-parallel --enable-openmp --enable-cuda \ | ./configure --enable-parallel --enable-openmp --enable-cuda \ | ||
--with-gpu-arch=35 --with-cuda-dir=/shared/apps/cuda/cuda-5.0 \ | --with-gpu-arch=35 --with-cuda-dir=/shared/apps/cuda/cuda-5.0 \ | ||
--enable-magma --enable-phigemm | --enable-magma --enable-phigemm | ||
| − | Build | + | 5. Build <br> |
Move to espresso top directory | Move to espresso top directory | ||
cd .. | cd .. | ||
make -f Makefile.gpu pw-gpu | make -f Makefile.gpu pw-gpu | ||
| + | |||
| + | == Run == | ||
| + | 1. Login to a GPU compute node <br> | ||
| + | Load modules | ||
| + | module load cuda/5.0 | ||
| + | module load openmpi/1.6.3-gpu-intel-compilers | ||
| + | module load gpu/QE/5.0.2-GPU-Intel-OpenMPI | ||
| + | 2. Run | ||
| + | mpirun -np 2 pw-gpu.x | ||
Latest revision as of 10:03, 7 March 2013
Requirements
- CUDA 5.0
- Intel compilers
- Intel MKL (whatever version above 10)
- Open MPI
Download
1. 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
2. Change directory to espresso-5.0.2 Download QE 5.0.2 GPU plugin untar
wget http://qe-forge.org/gf/download/frsrelease/119/419/QE-GPU-5.0.2-build2.tar.gz tar zxf QE-GPU-5.0.2-build2.tar.gz cd GPU
Configure and build
3. Load modules
module load cuda/5.0 module load intel/compilers/13.0.1 module load openmpi/1.6.3-gpu-intel-compilers
4. Configure
./configure --enable-parallel --enable-openmp --enable-cuda \ --with-gpu-arch=35 --with-cuda-dir=/shared/apps/cuda/cuda-5.0 \ --enable-magma --enable-phigemm
5. Build
Move to espresso top directory
cd .. make -f Makefile.gpu pw-gpu
Run
1. Login to a GPU compute node
Load modules
module load cuda/5.0 module load openmpi/1.6.3-gpu-intel-compilers module load gpu/QE/5.0.2-GPU-Intel-OpenMPI
2. Run
mpirun -np 2 pw-gpu.x