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update general site config info
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16
INSTALL
16
INSTALL
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@ -1,5 +1,5 @@
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====================================================
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$Id: INSTALL,v 1.47 2002-04-02 16:06:21 edo Exp $
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$Id: INSTALL,v 1.48 2002-04-03 17:31:24 windus Exp $
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----------------------------------------------------
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GUIDE TO INSTALLING NWChem
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@ -337,8 +337,10 @@ C) cp $NWCHEM_TOP/bin/${NWCHEM_TARGET}_${NWCHEM_TARGET_CPU}/nwchem /usr/local/NW
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D) cd $NWCHEM_TOP/src/basis
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cp -r libraries /usr/local/NWChem/data
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cd $NWCHEM_TOP/src/nwadata
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cp -r * /usr/local/NWChem/data
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cd $NWCHEM_TOP/src/
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cp -r data /usr/local/NWChem/data
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cd $NWCHEM_TOP/src/nwpw/libraryps
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cp -r library1 /usr/local/NWChem/data
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E) Each user will need a .nwchemrc file to point to these default data
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files. A global one could be put in /usr/local/NWChem/data and a
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@ -353,12 +355,20 @@ F) Contents of the default.nwchemrc file based on the above
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nwchem_basis_library /usr/local/NWChem/data/libraries/
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ffield amber
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amber_s /usr/local/NWChem/data/amber/amber_s/
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amber_x /usr/local/NWChem/data/amber/amber_x/
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spce /usr/local/NWChem/data/solvents/spce.rst
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charmm_s /usr/local/NWChem/data/charmm/charmm_s/
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charmm_x /usr/local/NWChem/data/charmm/charmm_x/
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Of course users can copy this file instead of making the symbolic
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link described above and change these defaults at their discretion.
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G) Please note that the .nwchemrc does not handle the pseudopotential
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libraries used in the planewave part of the code. The user will
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need to set an environment variable, NWCHEM_NWPW_LIBRARY, to the
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appropriate location. For example:
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setenv NWCHEM_NWPW_LIBRARY /usr/local/lib/NWChem/data/library1/
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BUILDING WITH MPI:
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------------------
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