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Ricky Kendall 1999-08-02 21:40:10 +00:00
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INSTALL
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@ -1,7 +1,7 @@
Guide to Installing NWChem
====================================================
$Id: INSTALL,v 1.16 1998-10-10 00:08:21 windus Exp $
$Id: INSTALL,v 1.17 1999-08-02 21:40:10 d3e129 Exp $
----------------------------------------------------
SOURCE CODE PROTECTION:
@ -40,22 +40,22 @@ BUILDING NWCHEM:
3) The currently supported platforms are:
Symb.Name Platform OS/Version Precision
----------------------------------------------------------
SUN Sun SunOS double
SOLARIS Sun Solaris 2.X double
IBM IBM RS/6000 AIX 3.x 4.s double
DECOSF DEC AXP OSF/1 double
SGI SGI 32 bit os IRIX 5.x 6.x double
SGITFP SGI 64 bit os IRIX double
SGI_N32 SGI 64 bit os IRIX double
Symb.Name Platform Checked OS/Version Precision
-------------------------------------------------------------
SUN Sun SunOS double
SOLARIS Sun *** Solaris 2.X double
IBM IBM RS/6000 *** AIX 3.X 4.X double
DECOSF DEC AXP *** Dig.Unix 4.0 double
SGI_N32 SGI 64 bit os *** IRIX double
using 32 ints
CRAY-T3D Cray T3D UNICOS single
CRAY-T3E Cray T3E UNICOS single
PARAGON Intel Paragon OSF/1 double
DELTA Intel Delta NX double
SP1 IBM SP1,SP2 AIX double
----------------------------------------------------------
SGI SGI 32 bit os * IRIX 5.X 6.X double
SGITFP SGI 64 bit os * IRIX double
CRAY-T3D Cray T3D UNICOS single
CRAY-T3E Cray T3E *** UNICOS single
PARAGON Intel Paragon OSF/1 double
DELTA Intel Delta NX double
SP IBM SP1,SP2 *** AIX/LAPI double
-------------------------------------------------------------
Set the environment variable, NWCHEM_TARGET, to the symbolic name
that matches your target platform, e.g.
@ -69,17 +69,21 @@ BUILDING NWCHEM:
R10000 R10000
SGI_N32 R8000 R8000
R10000 R10000
SP1 Power 2 DO __NOT__ set NWCHEM_TARGET_CPU
SP Power 2 DO __NOT__ set NWCHEM_TARGET_CPU
Power 2 super P2SC
604e chip 604
LINUX Intel Pentium DO __NOT__ set NWCHEM_TARGET_CPU
Power Mac POWERPC
Alpha ALPHA (Build is currently broke)
4) Configure to build the modules you need. As a first shot build
everything, and if you start running out of memory you can exclude
modules. Choose one or more from
Name Description
-------------------------------------------------
all Everything
pnnl Everything including NBO and python
all Everything useful
qm All quantum mechanics modules
argos MD only build
- - - - - - - - - - - - - - - - - - - - - - - - -
@ -98,6 +102,7 @@ BUILDING NWCHEM:
rimp2 RI-MP2
ccsd CCSD & CCSD(T)
property Properties analysis
python Build python interface to NWChem
-------------------------------------------------
@ -130,8 +135,9 @@ BUILDING NWCHEM:
example, if the target platform equals SP1 then the following
subdirectories are created:
$NWCHEM_TOP/bin/SP1 (executables)
$NWCHEM_TOP/lib/SP1 (libraries)
$NWCHEM_TOP/bin/SP (executables)
$NWCHEM_TOP/lib/SP (libraries)
7) If you will be installing NWChem for general site use please also
build the version info to help us determine exactly which version
and patched version of NWChem you are using. To do this you do the
@ -159,7 +165,12 @@ ALTERNATIVE BUILD MODE:
time builds. For instance, to build just the quantum mechanical
codes on an IBM workstation
make NWCHEM_TOP=/home/nwchem NWCHEM_TARGET=IBM NWCHEM_MODULES=qm
make NWCHEM_TOP=/home/nwchem NWCHEM_TARGET=IBM NWCHEM_MODULES=qm
Sometimes but infrequently the GNU make program fails with a singlye
line specification. If this happens try
make NWCHEM_TOP=/home/nwchem NWCHEM_MODULES=qm nwchem_config
make NWCHEM_TOP=/home/nwchem NWCHEM_TARGET=IBM
POINT OF CONTACT USERS:
----------------------
@ -197,7 +208,7 @@ C) cp $NWCHEM_TOP/bin/$NWCHEM_TARGET/nwchem /usr/local/NWChem/bin
chmod 755 parallel
Note: parallel does not exist for all builds. To learn how to use
parallel consult the on-line documentation at:
http://www.emsl.pnl.gov:2080/docs/nwchem/doc/user/index.html
http://www.emsl.pnl.gov/pub/docs/nwchem/doc/user/index.html
or read the README files in $NWCHEM_TOP/src/tcgmsg
D) cp $NWCHEM_TOP/src/basis/library /usr/local/NWChem/data