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 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 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 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