Difference between revisions of "Benchmarking: AMBER 12"
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===Single GPU Version=== | ===Single GPU Version=== | ||
<syntaxhighlight>export CUDA_HOME=/shared/apps/cuda/cuda-5.0 | <syntaxhighlight>export CUDA_HOME=/shared/apps/cuda/cuda-5.0 | ||
| − | ./configure -noX11 -cuda intel</syntaxhighlight> | + | ./configure -noX11 -cuda intel |
| + | make install</syntaxhighlight> | ||
| + | |||
===Multi GPU Version=== | ===Multi GPU Version=== | ||
<syntaxhighlight>module load mvapich2/1.8.1-intel-compilers | <syntaxhighlight>module load mvapich2/1.8.1-intel-compilers | ||
./configure -noX11 -cuda -mpi intel</syntaxhighlight> | ./configure -noX11 -cuda -mpi intel</syntaxhighlight> | ||
Revision as of 10:54, 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 intel
make installMulti GPU Version
module load mvapich2/1.8.1-intel-compilers
./configure -noX11 -cuda -mpi intel