Start date: Tue Apr 23 12:29:05 CDT 2002
            M. Crowley, C. P. Sosa, and D. Case
Updates:    - Wed May  1 17:19:21 CDT 2002
              C. P. Sosa ( how to proceed after the
              source from the CD or UCSF has been
              installed )
            - Mon Sep 16 15:07:27 PDT 2002
              M. Crowley, C. P. Sosa, and D. Case

IMPORTANT
=========

After you installed the source code from UCSF on your IBM
systems ( AIX ), please apply the following patches to the
source code.  Once this is done, continue with the section
on "HOW TO BUILD AMBER7 ... "

APPLYING PATCHES
================

Patch notation: patchset_[patchID]_[version]

Patch Level                         Severity
-----------                         --------

patchset_042302_1                   Required for: gibbs and roar-2.0
	copy this file to $AMBERHOME/src where
             $AMBERHOME is the location of your amber7 directory
             (see step 0 below)
patchset_092002_0                   Optional: better performance/sander
        copy these files to $AMBERHOME/src where
             $AMBERHOME is the location of your amber7 directory and
             replace this patch with ew_direct.f and corresponding *.h
             files:
             %mv ew_direct.f ew_direct.f.orig
             %mv ew_directe.h ew_directe.h.orig
             %mv ew_directe2.h ew_directe2.h.orig
             %mv ew_directp.h ew_directp.h.orig
             %mv ew_directpn.h ew_directpn.h.orig
             %mv patchset_092002_0a ew_direct.f
             %mv patchset_092002_0b ew_directe.h
             %mv patchset_092002_0c ew_directe2.h
             %mv patchset_092002_0d ew_directp.h
             %mv patchset_092002_0e ew_directpn.h
install Machines_amber7.tar         Required for: all

HOW TO BUILD AMBER7 ON A SINGLE-PROCESSOR AIX IBM SYSTEM:
========================================================

  0.  set environment variable AMBERHOME
       wherever you put your amber7 directory tree from the CD,
       there will be an "amber7" directory created. Please set
       AMBERHOME to be the path to and including that amber7 directory.
       csh example:
         setenv AMBERHOME /usr/local/packages/amber7
       sh/ksh example
         export AMBERHOME=/usr/local/packages/amber7

  1.  cd $AMBERHOME/src
      patch < patchset_042302_0
  2.  ln -s -f Machines/Machine.ibm_aix MACHINE
  3.  make install
      *** See library note below if there is an error linking.
  4. Optional testing:
      setenv XLFRTEOPTS namelist=old
      cd ../test
      make test.sander
      make test.sander.LES
      make test.gibbs
      make test.nmode
      make test.leap
      make test.anal
      make test.antechamber
      make clean
   That's all folks!
  

HOW TO BUILD AMBER7 ON A MULTI-PROCESSOR AIX IBM SYSTEM:
========================================================

 0.  set environment variable AMBERHOME
 1.  cd $AMBERHOME/src
 2.  ln -s -f Machines/Machine.ibm_aix MACHINE
 3.  make install
 4. Optional testing:
      cd ../test
      setenv XLFRTEOPTS namelist=old
      make test.sander
      make test.sander.LES
      make test.gibbs
      make test.nmode
      make test.leap
      make test.anal
      make test.antechamber
      make clean
 5.  cd ../exe
 6.  mv sander sander_serial       ! or any name you with to use
     mv gibbs gibbs_serial         ! or any name you with to use
 7.  cd ../src
 8.  rm MACHINE
 9.  ln -s -f Machines/Machine.ibm_aix_mpi MACHINE
10.  cd sander
      *** See library note below if there is an error linking.
11.  make clean
12.  cd ../gibbs
13.  make clean
14.  cd ..
15.  make install.parallel
16.  Testing
      - Make sure you have a ~/.rhosts file with the name
         of the machine in it and permissions 600
      - cd test
      - make a file called "hostfile" with the name of your computer
        in that file as many times as you have processors, for example:
          cruncher
          cruncher
          cruncher
          cruncher
        for a 4 processor machine
      - setenv MP_HOSTFILE $AMBERHOME/test/hostfile
        setenv MP_PROCS 4
        setenv MP_SHARED_MEMORY yes
        setenv MP_WAIT_MODE poll
        setenv DO_PARALLEL " "
      - make test.sander
        make test.gibbs

  That's all folks!


LIBRARY note
==========================================================
There are three libraries that may or may not be
present on your machine. The default MACHINE file
assumes that blas, essl, and mass libraries are not
present and the default install should proceed without
problems and produce viable executables.

For better performance, the vendor-supplied libraries
libblas.a, libessl.a, and libmassvp3.a should be used.
The first two will reside in /usr/lib. Check to see if they
exist. If so, edit the MACHINE file (Machines/Machine.ibm_aix*)
to say yes to either or both libs.

For the mass library, it is freely downloadable from IBM
and will reside wherever you or the sysadmin puts it.
If you have libmassvp3.a, edit the MACHINE file to
say yes to that library and insert the path into
MASSLIBDIR environment variable in that file.  For additional
information see: README_MASS in this website.

If you change the MACHINE file, be sure to "make clean" in $AMBERHOME/src
before using "make install" with the new MACHINE file.