From 66c67b4d8bc10b4eb87a7f3eb1422b60c68e444b Mon Sep 17 00:00:00 2001 From: Ricky Kendall Date: Mon, 2 Aug 1999 21:40:10 +0000 Subject: [PATCH] updated information --- INSTALL | 57 ++++++++++++++++++++++++++++++++++----------------------- 1 file changed, 34 insertions(+), 23 deletions(-) diff --git a/INSTALL b/INSTALL index ce344a51bc..ffe1bfc349 100644 --- a/INSTALL +++ b/INSTALL @@ -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