Difference between revisions of "Benchmarking: AMBER 12"

Latest revision as of 11:11, 7 March 2013

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

module load intel/compilers/13.0.1

export AMBERHOME=`pwd`

export CXX=icpc
export FC=ifort
export F90=ifort
export CC=icc

./configure -noX11 intel
make install
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.
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Installation of pmemd.amoeba complete
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Installation of Amber12 (serial) is complete

export CUDA_HOME=/shared/apps/cuda/cuda-5.0
./configure -noX11 -cuda intel
make install
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.
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Installation of pmemd.cuda complete

module load mvapich2/1.8.1-intel-compilers
./configure -noX11 -cuda -mpi intel
make install
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Installation of pmemd.cuda.MPI complete

@@ Line 2: / Line 2: @@
 #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'' <br>
@@ Line 31: / Line 33: @@
 <syntaxhighlight>export CUDA_HOME=/shared/apps/cuda/cuda-5.0
 ./configure -noX11 -cuda intel
-make install</syntaxhighlight>
+make install
+.
+.
+.
+Installation of pmemd.cuda complete</syntaxhighlight>
 ===Multi GPU Version===
 <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>