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Scalable, parallel computational chemistry tools.

Instructions for users: 

Load the module. It requires OpenMPI.

Licence Details: 

ECL 2.0

Please cite the following reference when publishing results obtained with NWChem: M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, E. Apra, T.L. Windus, W.A. de Jong, "NWChem: a comprehensive and scalable open-source solution for large scale molecular simulations" Comput. Phys. Commun. 181, 1477 (2010)

Admin notes: 


See /usr/local/shared/ubuntu-18.04/x86_64/nwchem/6.8.1/ and /usr/local/shared/ubuntu-18.04/x86_64/nwchem/6.8.1/ . The QA suite that ships with nwchem contains many, many failing tests but the test script used here contains only the ones the nwchem developers use themselves.


export NWCHEM_TOP=`pwd`
export NWCHEM_MODULES='all python'
export USE_MPI=y
module purge
#module add mpi/openmpi/64/gnu/1.6.5
module add mpi/openmpi/64/gnu/1.8

$NWCHEM_TOP/contrib/distro-tools/getmpidefs_nwchem # and then execute the result
# You may need to add -Wl,-rpath -Wl,/path/to/your/openmpi/lib too MPI_LIB too
#export LIBMPI="-lmpi_f90 -lmpi_f77 -lmpi -ldl -Wl,--export-dynamic -lnsl -lutil"
#export LIBMPI='-lmpi'
#echo $MPI_LIB
export FC=mpif90
export CC=mpicc
export PYTHONHOME=/usr
export USE_PYTHON64=y
export PYTHON_SYSLIB=/usr/lib
export PYTHONCONFIGDIR=config-x86_64-linux-gnu
vim src/config/makefile.h

find the PYTHON64 bit and change $(PYTHONHOME)/lib64/python$(PYTHONVERSION)/config-x86_64-linux-gnu/libpython$(PYTHONVERSION).$(PYTHONLIBTYPE) to $(PYTHONHOME)/lib/python$(PYTHONVERSION)/config-x86_64-linux-gnu/libpython$(PYTHONVERSION).$(PYTHONLIBTYPE)

cd $NWCHEM_TOP/src
make nwchem_config

export NWCINS=/whereever
mkdir $NWCINS
mkdir $NWCINS/bin
mkdir $NWCINS/data
mkdir $NWCINS/contrib
cp -r contrib/python $NWCINS/contrib
cp bin/$NWCHEM_TARGET/nwchem $NWCINS/bin
chmod 755 $NWCINS/bin 
cd $NWCHEM_TOP/src/basis
cp -r libraries $NWCINS/data
cd $NWCHEM_TOP/src/
cp -r data $NWCINS
cd $NWCHEM_TOP/src/nwpw
cp -r libraryps $NWCINS/data
chmod -R go+rX $NWCINS

Make a $NWCINS/data/default.nwchemrc file containing this (expand the vars)

nwchem_basis_library $NWCINS/data/libraries/
nwchem_nwpw_library $NWCINS/data/libraryps/
ffield amber
amber_1 $NWCINS/data/amber_s/
amber_2 $NWCINS/data/amber_q/
amber_3 $NWCINS/data/amber_x/
amber_4 $NWCINS/data/amber_u/
spce $NWCINS/data/solvents/spce.rst
charmm_s $NWCINS/data/charmm_s/
charmm_x $NWCINS/data/charmm_x/

You need the module for nwchem to link the default.nwchemrc to ~/.nwchemrc

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