Benchmarking: AMBER 12

Requirements

1. Cuda 5.0
2. Intel Compilers

Software

The Amber12 is available on 10.0.0.220 @ software/hpc/nvidia_gpu/

Build Environment

module load intel/compilers/13.0.1

export AMBERHOME=`pwd`

export CXX=icpc
export FC=ifort
export F90=ifort
export CC=icc

Build

Serial Version

./configure -noX11 intel
make install

Single GPU Version

export CUDA_HOME=/shared/apps/cuda/cuda-5.0
./configure -noX11 -cuda intel

Multi GPU Version

module load mvapich2/1.8.1-intel-compilers
./configure -noX11 -cuda -mpi intel