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A Source the following script:------------------------------------------------------------------------------------------------------------------------#!/bin/bashset -aLARGE_FILES=TRUENWCHEM_TOP=/opt/nwchem/nwchem-6.0NWCHEM_INSTALL=/opt/nwchem/nwchem-6.0-installNWCHEM_EXEC=$NWCHEM_INSTALL/bin/nwchemNWCHEM_TARGET=LINUX64NWCHEM_MODULES=allUSE_MPI=yLIBMPI=-lmpiMPI_LIB=/usr/libMPI_INCLUDE=/usr/includeBLASOPT="-L/opt/intel/Compiler/current/mkl/lib/64 -Wl,--start-group -lmkl_intel_ilp64 -lmkl_sequential -lmkl_core -Wl,--end-group -lpthread"------------------------------------------------------------------------------------------------------------------------and put the appropriate line in your .profile to source this file:source /opt/nwchem/env_nwchem-6.0.shB Execute the commandscd $NWCHEM_TOP/srcmake FC=ifort CC=icc nwchem_configmake FC=ifort CC=icc >& make.logcd $NWCHEM_TOP/src/utilmake FC=ifort CC=icc versionmake FC=ifort CC=icccd $NWCHEM_TOP/srcmake FC=ifort CC=icc linkC Install NWChem for general sitemkdir -p $NWCHEM_INSTALL/{bin,data}cp $NWCHEM_TOP/bin/${NWCHEM_TARGET}/nwchem $NWCHEM_INSTALL/bincd $NWCHEM_INSTALL/binchmod 755 nwchemcd $NWCHEM_TOP/src/basiscp -r libraries $NWCHEM_INSTALL/datacd $NWCHEM_TOP/srccp -r data $NWCHEM_INSTALLcd $NWCHEM_TOP/src/nwpwcp -r libraryps $NWCHEM_INSTALL/dataD Create a global NWChem startup file:$NWCHEM_INSTALL/data/default.nwchemrcwith the contents:------------------------------------------------------------------------------------------------------------------------nwchem_basis_library /opt/nwchem/nwchem-6.0-install/data/libraries/nwchem_nwpw_library /opt/nwchem/nwchem-6.0-install/data/libraryps/ffield amberamber_1 /opt/nwchem/nwchem-6.0-install/data/amber_s/amber_2 /opt/nwchem/nwchem-6.0-install/data/amber_q/amber_3 /opt/nwchem/nwchem-6.0-install/data/amber_x/amber_4 /opt/nwchem/nwchem-6.0-install/data/amber_u/spce /opt/nwchem/nwchem-6.0-install/data/solvents/spce.rstcharmm_s /opt/nwchem/nwchem-6.0-install/data/charmm_s/charmm_x /opt/nwchem/nwchem-6.0-install/data/charmm_x/------------------------------------------------------------------------------------------------------------------------and in you home firectory create a link to it:ln -s $NWCHEM_INSTALL/data/default.nwchemrc $HOME/.nwchemrcE To allow users the access to NWChem, it's probably a good idea to create a group "nwchem":groupadd nwchemchown -R root:nwchem $NWCHEM_INSTALLand then add the users who want to have the access to NWChem to that groupF Run NWChem in parallel:mpirun -np 8 $NWCHEM_EXEC h2o.nw

http://tiger.chem.uw.edu.pl/staff/lrajchel/nwchem-6.0-install.txt

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