Installing NWChem 5 with OpenMPI, Intel Compilers and MKL and CentOS 5.x


With much credit to Vallard Land’s Blog on Compiling NWChem and information on NwChem Build Notes from CSE Wiki. I was able to install NwChem on my GE-interconnect cluster with minimal modification. First install the prerequistics, that is Intel Compilers and MKL and of course OpenMPI. I’m using CentOS 5.4 x86-64

  1. If you are eligible for the Intel Compiler Free Download. Download the Free Non-Commercial Intel Compiler Download
  2. Build OpenMPI with Intel Compiler

Finally, the most important, the installation of NWChem. First go to NWChem, read the terms and conditions and request for a login and password. Once you have obtained the tar copy of NwChem. At this point in time, download “nwchem-5.1.1.tar.tar”

# tar -xvf nwchem-5.1.1.tar.tar
# cd nwchem-5.1.1

Create a script so that all these “export” parameter can be typed once only and kept. The script I called it compile_nwchem.sh. Make sure that the ssh key are exchanged between the nodes. To have idea an of SSH key exchange, see blog entry Auto SSH Login without Password

export TCGRSH=/usr/bin/ssh
export NWCHEM_TOP=/home/melvin/nwchem-5.1.1/   (installation path)
export NWCHEM_TARGET=LINUX64
export USE_MPI=y
export USE_MPIF=y
export MPI_LOC=/usr/local/
export MPI_LIB=$MPI_LOC/lib
export LIBMPI="-L $MPI_LIB -lmpi -lopen-pal -lopen-rte -lmpi_f90 -lmpi_f77"
export MPI_INCLUDE=$MPI_LOC/include
# export ARMCI_NETWORK=OPENIB (if you using IB)
export LARGE_FILES=TRUE
export NWCHEM_MODULES=all
export FC=ifort
export CC=icc

cd $NWCHEM_TOP/src
make CC=icc FC=ifort -j8

it should compiled well without issue. You should have nwchem executable Do note that NWCHEM is the final binary path of usage. NWCHEM_TOP is

# export NWCHEM=/usr/local/nwchem-5.1.1
# export NWCHEM_TOP=/home/melvin/nwchem-5.1.1/

# mkdir $NWCHEM/bin $NWCHEM/data
# cp /home/melvin/nwchem-5.1.1/bin/LINUX64/nwchem $NWCHEM/bin
# cp /home/melvin/nwchem-5.1.1/bin/LINUX64/depend.x $NWCHEM/bin/
# cd $NWCHEM_TOP/src/basis
# cp -r libraries $NWCHEM/data/
# cd $NWCHEM_TOP/src/
# cp -r data $NWCHEM
# cd $NWCHEM_TOP/src/nwpw/libraryps
# cp -r pspw_default $NWCHEM/data/
# cp -r paw_default/ $NWCHEM/data/
# cp -r TM $NWCHEM/data/
# cp -r HGH_LDA $NWCHEM/data/

This should put complete. Make sure the $NWCHEM directory is made available to the rest of the cluster

Finally, copy the src to the

# cp -r /home/melvin/nwchem-5.1.1/bin/LINUX64/nwchem/src $NWCHEM/src

Another good resource can be seen How to build Nwchem-5.1.1 on Intel Westmere with Infiniband network

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One thought on “Installing NWChem 5 with OpenMPI, Intel Compilers and MKL and CentOS 5.x

  1. Please, I’m a master degree student and I’m tring create my first cluster to run calculation with nwchem program. But I didn’t get until now. My big problem is the correct configuration of master/slave machines to run nwchem. Do you can help me?

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