Scalable, parallel computational chemistry tools.
All managed Linux workstations have Anaconda, which can be used to install nwchem
To get nwchem it is necessary to set up an Anaconda environment and install nwchem into it. The recipe below should work but you may want to take a look at our Anaconda documentation as Aanaconda is capable of much more than this.
module rm mpi # remove any MPI modules module add anaconda # add Anaconda module conda create -p /path/to/environment # /path/to/environment should be replaced with the path where you want to install nwchem. Say yes to prompts. conda activate /path/to/environment conda config --add channels conda-forge # this is a well known repository for Anaconda packages that has nwchem conda config --set channel_priority strict conda install nwchem # say yes to prompts, it will also install all the dependencies including MPI conda deactivate # nwchem advises deactivating/reactivating after install and before using conda activate /path/to/environment mpirun -np 2 nwchem infile.nw
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)
We do not use the Ubuntu provided package since it depends on mpi and we block the system mpi packages from being installed.
7.0.2
Trying to adapt from the 6.8.1 steps took hours to build and left me with a program that failed our workstation tests (:0:geom_binvr: ysyev failed:Received an Error in Communication).
But fortunately anaconda has packaged a version of this, which works fine. It is not relocatable though, so we advise people to use it via Anaconda.
6.8.1
See /usr/local/shared/ubuntu-18.04/x86_64/nwchem/6.8.1/build-nwchem-atlas.sh and /usr/local/shared/ubuntu-18.04/x86_64/nwchem/6.8.1/test-nwchem.sh . 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.
Focal: Global Arrays (GA) needs a patch to work with MPI 4. I used that suggested at https://nwchemgit.github.io/Special_AWCforum/sp/id10351.html However, I still had problems (it was complaining about unresolved Python symbols at the linking stage - perhaps I should have followed the following for 6.6 in full?).
6.6
export NWCHEM_TOP=`pwd` export NWCHEM_TARGET=LINUX64 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 #echo $MPI_INCLUDE export FC=mpif90 export CC=mpicc export PYTHONHOME=/usr export PYTHONVERSION=2.7 export USE_PYTHON64=y export PYTHONLIBTYPE=so 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 make export NWCINS=/whereever mkdir $NWCINS mkdir $NWCINS/bin mkdir $NWCINS/data mkdir $NWCINS/contrib
cd $NWCHEM_TOP 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
