Difference between revisions of "Benchmarking: AMBER 12"
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#Cuda 5.0 | #Cuda 5.0 | ||
#Intel Compilers | #Intel Compilers | ||
| + | ==Software== | ||
| + | The Amber12 is available on 10.0.0.220 @ software/hpc/nvidia_gpu/ | ||
==Build Environment== | ==Build Environment== | ||
<syntaxhighlight>module load intel/compilers/13.0.1 | <syntaxhighlight>module load intel/compilers/13.0.1 | ||
Revision as of 10:49, 7 March 2013
Requirements
- Cuda 5.0
- 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=iccBuild
Serial Version
./configure -noX11 intel
make installSingle GPU Version
export CUDA_HOME=/shared/apps/cuda/cuda-5.0
./configure -noX11 -cuda intelMulti GPU Version
module load mvapich2/1.8.1-intel-compilers
./configure -noX11 -cuda -mpi intel