Benchmarking: NAMD 2.10

Download NAMD 2.10

Download NAMD 2.10 source code or prebuilt binaries from: http://www.ks.uiuc.edu/Development/Download/download.cgi?PackageName=NAMD

Build from source

1. Unpack NAMD and matching Charm++ source code:

tar xzf NAMD_2.10_Source.tar.gz
cd NAMD_2.10_Source
tar xf charm-6.6.1.tar

2. Build and test the Charm++/Converse library (multicore version):

cd charm-6.6.1
./build charm++ multicore-linux64 --with-production
cd multicore-linux64/tests/charm++/megatest
make pgm
./pgm +p4   (multicore does not support multiple nodes)
cd ../../../../..

3. Load an MPI Library. The chosen library here is OpenMPI 1.8.1

4. Build and test the Charm++/Converse library (MPI version):

cd charm-6.6.1
env MPICXX=mpicxx ./build charm++ mpi-linux-x86_64 --with-production
cd mpi-linux-x86_64/tests/charm++/megatest
make pgm
mpirun -n 4 ./pgm    (run as any other MPI program on your cluster)
cd ../../../../..