NWChem¶
Description¶
NWChem aims to provide its users with computational chemistry tools that are scalable both in their ability to treat large scientific computational chemistry problems efficiently, and in their use of available parallel computing resources from high-performance parallel supercomputers to conventional workstation clusters.
User instructions¶
NWChem is available via the modules system. To add it to your environment run:
$ module load nwchem/6.6
Documentation is available at the NWChem website.
License¶
Educational Community License (ECL) 2.0
Admin notes¶
I compiled following the instructions on their website. Note it involves setting a lot of environment variables. This was done under the builder account.
module load intel mkl openmpi
export LARGE_FILES=TRUE
export USE_NOFSCHECK=TRUE
export NWCHEM_TOP=/workspace/builder/build/nwchem/nwchem-6.6
export NWCHEM_TARGET=LINUX64
export USE_MPI=y
export USE_MPIF=y
export MPI_LOC=/common/debian/9.1/Compiler/intel/2017.4/openmpi/openmpi-2.1.1
export MPI_LIB=$MPI_LOC/lib
export MPI_INCLUDE=$MPI_LOC/include
export BLASOPT="-lmkl_intel_ilp64 -lmkl_sequential -lmkl_core -lpthread -lm -ldl"
cd $NWCHEM_TOP/src
make nwchem_config NWCHEM_MODULES=all
make FC=ifort CC=icc &> make.log &
Once complete, I copied everything to the locations expected by the modules system.
mkdir -p /common/debian/9.1/MPI/intel/2017.4/openmpi/2.1/nwchem/nwchem-6.6/bin
mkdir -p /common/debian/9.1/MPI/intel/2017.4/openmpi/2.1/nwchem/nwchem-6.6/data
cp ../bin/LINUX64/nwchem /common/debian/9.1/MPI/intel/2017.4/openmpi/2.1/nwchem/nwchem-6.6/bin
cp -r basis/libraries /common/debian/9.1/MPI/intel/2017.4/openmpi/2.1/nwchem/nwchem-6.6/data
cp -r data/* /common/debian/9.1/MPI/intel/2017.4/openmpi/2.1/nwchem/nwchem-6.6/data
cp -r nwpw/libraryps /common/debian/9.1/MPI/intel/2017.4/openmpi/2.1/nwchem/nwchem-6.6/data
The easiest way to make sure it finds all the files it needs is to have the module set the NWCHEM_HOME variable. To do this the template was set as follows:
cmth_std_module()
prereq('mkl')
local nwroot = get_pkg_root()
setenv('NWCHEM_HOME',nwroot)