Benchmarking: Quantum Espresso 5.0.2 GPU

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