Difference between revisions of "Benchmarking: AMBER 12"
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#Cuda 5.0 | #Cuda 5.0 | ||
#Intel Compilers | #Intel Compilers | ||
| + | #Mvapich2 (build with Intel compilers) | ||
| + | |||
==Software== | ==Software== | ||
| − | + | Amber12 (amber12.tgz) is available on ''10.0.0.220'' @ ''software/hpc/nvidia_gpu'' <br> | |
| + | Copy it over to the install location and untar it | ||
| + | tar zxf amber12.tgz | ||
| + | cd amber12 | ||
| + | |||
==Build Environment== | ==Build Environment== | ||
<syntaxhighlight>module load intel/compilers/13.0.1 | <syntaxhighlight>module load intel/compilers/13.0.1 | ||
| Line 16: | Line 22: | ||
===Serial Version=== | ===Serial Version=== | ||
<syntaxhighlight>./configure -noX11 intel | <syntaxhighlight>./configure -noX11 intel | ||
| − | make install</syntaxhighlight> | + | make install |
| + | . | ||
| + | . | ||
| + | . | ||
| + | Installation of pmemd.amoeba complete | ||
| + | . | ||
| + | Installation of Amber12 (serial) is complete</syntaxhighlight> | ||
| + | |||
===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 | ||
| + | . | ||
| + | . | ||
| + | . | ||
| + | Installation of pmemd.cuda complete</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 |
| + | make install | ||
| + | . | ||
| + | . | ||
| + | . | ||
| + | Installation of pmemd.cuda.MPI complete</syntaxhighlight> | ||
Latest revision as of 11:11, 7 March 2013
Requirements
- Cuda 5.0
- Intel Compilers
- Mvapich2 (build with 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 install
.
.
.
Installation of pmemd.cuda completeMulti GPU Version
module load mvapich2/1.8.1-intel-compilers
./configure -noX11 -cuda -mpi intel
make install
.
.
.
Installation of pmemd.cuda.MPI complete