update general site config info

This commit is contained in:
Theresa Windus 2002-04-03 17:32:38 +00:00
parent 20153f1773
commit 4410b6813c

16
INSTALL
View file

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