From 2ce719d43a315a3387678959e4e41c9b148508df Mon Sep 17 00:00:00 2001 From: Ricky Kendall Date: Mon, 2 Aug 1999 21:44:16 +0000 Subject: [PATCH] updated information --- INSTALL | 21 ++++++++++++++------- INSTALL.binbuilds | 23 ++++++++++++----------- 2 files changed, 26 insertions(+), 18 deletions(-) diff --git a/INSTALL b/INSTALL index ffe1bfc349..9eff6c694b 100644 --- a/INSTALL +++ b/INSTALL @@ -1,7 +1,7 @@ Guide to Installing NWChem ==================================================== -$Id: INSTALL,v 1.17 1999-08-02 21:40:10 d3e129 Exp $ +$Id: INSTALL,v 1.18 1999-08-02 21:44:16 d3e129 Exp $ ---------------------------------------------------- SOURCE CODE PROTECTION: @@ -69,24 +69,27 @@ BUILDING NWCHEM: R10000 R10000 SGI_N32 R8000 R8000 R10000 R10000 - SP Power 2 DO __NOT__ set NWCHEM_TARGET_CPU + SP or LAPI 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) + Note: LAPI is now the primary way to use NWChem on an IBM SP system. + If you don't have it get it from IBM. + 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 - ------------------------------------------------- - pnnl Everything including NBO and python + --------------------------------------------------------- + pnnl Everything useful including NBO and python all Everything useful qm All quantum mechanics modules argos MD only build - - - - - - - - - - - - - - - - - - - - - - - - - - + - - - - - - - - - - - - - - - - - - - - - - - - - - - - - If you are familiar with building NWChem you can be more selective with the modules you really nead. If you are a novice at this then @@ -102,9 +105,9 @@ BUILDING NWCHEM: rimp2 RI-MP2 ccsd CCSD & CCSD(T) property Properties analysis + pspw Build the plane wave pseudo-potential code python Build python interface to NWChem - ------------------------------------------------- - + --------------------------------------------------------- To configure to build everything use the command @@ -115,6 +118,10 @@ BUILDING NWCHEM: % setenv NWCHEM_MODULES all % make nwchem_config + Combinations of these tags are allowed. For example, + % setenv NWCHEM_MODULES "all pspw python" + will build the union of these three modules identifiers. + 5) Run the precision conversion according to the Precision column above for your target. This is necessary only on machines where 64 bit is single precision in order to match BLAS routine names to diff --git a/INSTALL.binbuilds b/INSTALL.binbuilds index fa102dd2d4..0d01df9719 100644 --- a/INSTALL.binbuilds +++ b/INSTALL.binbuilds @@ -1,7 +1,7 @@ Guide to Installing NWChem Binary Builds ==================================================== -$Id: INSTALL.binbuilds,v 1.2 1998-10-08 22:23:27 d3e129 Exp $ +$Id: INSTALL.binbuilds,v 1.3 1999-08-02 21:40:10 d3e129 Exp $ ---------------------------------------------------- INSTALLING NWCHEM FOR GENERAL SITE USE: @@ -18,7 +18,7 @@ directory structure will exist. regular file - ./INSTALL.binbuilds directory - ./bin directory - ./classes -directory - ./data +directory - ./usr.local.lib.nwchem directory - ./etc A) The file ./INSTALL.binbuilds is this file you are reading. @@ -30,17 +30,18 @@ B) The ./bin directory contains the binaries used for the given build C) The ./classes directory has the Java class files for the NWChem support tool. This is to be used by the desginated point of contact at each site. See the description below. -D) The ./data directory has the basis set library and the default - amber and charmm parameter files used for molecular dynamics - simulations. +D) The ./usr.local.lib.nwchem directory has the basis set library + and the default amber and charmm parameter files used for + molecular dynamics simulations. E) The ./etc directory has an executable c-shell script to generate a - default ".nwchemrc" file that enables nwchem to find the data files. - Each user will need a .nwchemrc file to point to these default data - files (e.g., those in ./data). The global generated by the c-shell + default ".nwchemrc" file that enables nwchem to find the + usr.local.lib.nwchem files. Each user will need a .nwchemrc file + to point to these default data files (e.g., those in the directory + ./usr.local.lib.nwchem). The file default.nwchemrc generated by the script in ./etc can be used as the target of a symbolic link in - each users $HOME directory. Users would have to issue the following - command prior to using NWChem: - ln -s /usr/local/NWChem/data/default.nwchemrc $HOME/.nwchemrc + c-shell each users $HOME directory. Users would have to issue the + following command prior to using NWChem: + ln -s /usr/local/NWChem/usr.local.lib.nwchem/default.nwchemrc $HOME/.nwchemrc Of course users can copy this file instead of making the symbolic link described above and change these defaults at their discretion.