Start date: Wed Sep 18 14:28:29 CDT 2002
            M. Crowley, C. P. Sosa, S. Brozell and D. Case

IMPORTANT
=========

After you installed the source code from UCSF on your IBM 
systems ( Linux Red Hat ), PLEASE CAREFULLY READ THE INFORMATION
ABOUT MPICH PROVIDED HERE.

on "HOW TO BUILD AMBER7 ... "

install Machines_amber7.tar         Required for: all
(See instructions on how to do this; see URL)

HOW TO BUILD AMBER7 ON A SINGLE-PROCESSOR LINUX 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
  2.  ln -s -f Machines/Machine.ibm_XYZ MACHINE
      Where XYZ can be:
      rhat_g77
      rhat_pgf77
      rhat_pgf90
      rhat_ifc 
  3.  make install
      *** See library note below if there is an error linking.
  4. Optional testing:
      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 LINUX IBM SYSTEM:
==========================================================

 0.  set environment variable AMBERHOME
 1.  cd $AMBERHOME/src
 2.  ln -s -f Machines/Machine.ibm_XYZ MACHINE
      Where XYZ can be:
      rhat_g77
      rhat_pgf77
      rhat_ifc
 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

  That's all folks!


MPICH note
==========================================================

USING ALREADY EXISTING MPICH LIBRARIES
--------------------------------------
If you are using the MPICH libraries installed at your site,
please make sure that AMBER7 is built with the same compiler
that was used to build the MPICH libraries.  Otherwise you'll
receive messages about unsatisfied externals and the build
most likely will fail. 

BUILDING YOUR OWN MPICH LIBRARIES
---------------------------------
If you are building your own set of MPICH libraries, you can
select which compiler to use.  PLEASE MAKE SURE THAT USE THE
SAME COMPILER when building AMBER7.  To build the MPICH library
follow the instructions in the MPICH User's Guide.  This is
the procedure that we followed to build our MPICH library:

%tar zxvf mpich.tar.gz
%cd mpich-1.2.4
[ For the g77 compiler ]
%./configure -fc=g77 -cc=gcc --disable-f90
[ For the pgf77 compiler ]
%./configure -fc=pgf77 -cc=pgfcc --disable-f90
[ For the ifc compiler ]
%./configure -fc=ifc -cc=icc --disable-f90
%make

This procedure will put the libraries in the same directory as the
source files.