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Theresa Windus 2000-11-20 21:49:46 +00:00
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INSTALL
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@ -1,5 +1,5 @@
====================================================
$Id: INSTALL,v 1.29 2000-11-17 18:49:06 windus Exp $
$Id: INSTALL,v 1.30 2000-11-20 21:49:46 windus Exp $
----------------------------------------------------
GUIDE TO INSTALLING NWChem
@ -65,28 +65,30 @@ BASIC BUILD INSTRUCTIONS:
NWChem will pick "reasonable" defaults:
SCRATCH_DEF_DIR default scratch directory for
temporary files
ex. setenv SCRATCH_DEF_DIR "\'/scratch\'"
temporary files, e.g.
setenv SCRATCH_DEF_DIR "\'/scratch\'"
PERMANENT_DEF_DIR default permanent directory for
files to keep
ex. setenv PERMANENT_DEF_DIR "\'/home/user\'"
files to keep, e.g.
setenv PERMANENT_DEF_DIR "\'/home/user\'"
NWCHEM_BASIS_LIBRARY_PATH location of the basis set library (the
builder is responsible to make sure that
the library gets to the place)
ex. setenv NWCHEM_BASIS_LIBRARY_PATH "/u/nwchem/bin/library"
the library gets to the place), e.g.
setenv NWCHEM_BASIS_LIBRARY_PATH "/u/nwchem/bin/library"
LARGE_FILES needed to get passed the 2 GB limit on IBM
ex. setenv LARGE_FILES TRUE
LARGE_FILES needed to circumvent the 2 GB limit on IBM
(note that your system administrator must also
enable large files in the file system), e.g.
setenv LARGE_FILES TRUE
JOBTIME_PATH directory where jobtime and jobtime.pl will
be placed by the builder on IBM SP
ex. setenv JOBTIME_PATH /u/nwchem/bin
be placed by the builder on IBM SP, e.g.
setenv JOBTIME_PATH /u/nwchem/bin
LIB_DEFINES additional defines for the C preprocessor
(for both Fortran and C)
ex. setenv LIB_DEFINES -DDFLT_TOT_MEM=16777216
(for both Fortran and C), e.g.
setenv LIB_DEFINES -DDFLT_TOT_MEM=16777216
This sets the dynamic memory available for NWChem to run,
where the units are in doubles.