Difference between revisions of "Benchmarking: AMBER 12"
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===Serial Version=== | ===Serial Version=== | ||
<syntaxhighlight>./configure -noX11 intel | <syntaxhighlight>./configure -noX11 intel | ||
| − | make install | + | make install |
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Installation of pmemd.amoeba complete | Installation of pmemd.amoeba complete | ||
. | . | ||
| − | Installation of Amber12 (serial) is complete | + | Installation of Amber12 (serial) is complete</syntaxhighlight> |
===Single GPU Version=== | ===Single GPU Version=== | ||
Revision as of 10:53, 7 March 2013
Requirements
- Cuda 5.0
- Intel Compilers
Software
Amber12 (amber12.tgz) is available on 10.0.0.220 @ software/hpc/nvidia_gpu
Copy it over to the install location and untar it
tar zxf amber12.tgz cd amber12
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 install
.
.
.
Installation of pmemd.amoeba complete
.
Installation of Amber12 (serial) is completeSingle 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