Benchmarking: AMBER 12

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Revision as of 10:36, 7 March 2013 by Roshan (talk | contribs)
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Requirements

  1. Cuda 5.0
  2. Intel Compilers

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
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