Difference between revisions of "Benchmarking: AMBER 12"

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./configure -noX11 intel
 
./configure -noX11 intel
 
make install
 
make install
 +
</syntaxhighlight>
 +
Single GPU Version
 +
<syntaxhighlight>
 +
export CUDA_HOME=/shared/apps/cuda/cuda-5.0
 +
./configure -noX11 -cuda intel
 +
</syntaxhighlight>
 +
Multi GPU Version
 +
<syntaxhighlight>
 +
module load mvapich2/1.8.1-intel-compilers
 +
./configure -noX11 -cuda -mpi intel
 
</syntaxhighlight>
 
</syntaxhighlight>

Revision as of 10:35, 7 March 2013

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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