Technical Support Information
Last update: 26 September 2006

 

Unix Gaussian 03 Source Installation Instructions

If you will be using Linda, build the regular G03 first, and then build the Linda version using the instructions here.

  1. Check that you have the correct versions of the OS, compiler, and libraries for your machine, as listed here.

  2. Select a group which will own the Gaussian files. Users who will run Gaussian should either already be in this group, or should have this added to their list of groups. Consult your system administrator if you need help with this process.

  3. Mount the CD. Information about how to do this for various types of computers can be found here.

  4. Change to the C shell, and set the g03root and mntpnt environment variables:
    5. $ /bin/csh 
% setenv mntpnt "/mnt/cdrom"       # Set to wherever cd is mounted. 
% setenv g03root "dir"             # Set to install location for G03. 
% cd $g03root
  5. Read the CD, set group ownership, and run the build script:
    6. % cat $mntpnt/tar/*.taz | zcat | tar xvf - 
% chgrp -R grp g03                 # grp is the group from step 1. 
% cd g03 
% ./bsd/install
  6. Compile the program:
    7. % source $g03root/g03/bsd/g03.login 
% bsd/bldg03 >&make.log            # Will take between 0.5 and 6 hours.

    Refer to page 4 for information on special commands to build for older processors under Linux and AIX.

  7. Check the end of make.log for successful completion, and confirm that the executables have been built:
    8. % ls $g03root/g03/*.exe

    There should be 80 files.

  8. You are now ready to run. Users will want to add the following to their .login file or .profile:
    9. # .login commands                  # .profile commands 
setenv g03root "dir"               g03root="dir" 
setenv GAUSS_SCRDIR "sdir"         GAUSS_SCRDIR="sdir" 
source $g03root/g03/bsd/g03.login  export g03root GAUSS_SCRDIR 
                                   . $g03root/g03/bsd/g03.profile

    The dir in the first command is the location of the g03 directory. For example, if the path to this directory is /usr/local/g03, then set g03root to /usr/local. The scr-dir in the second command is a directory to be used by default for Gaussian 03 scratch files. There should be plenty of disk space available at this location

Special Commands for Older Hardware

LINUX on INTEL PENTIUM II, PENTIUM PRO or ATHLON

By default, the program is compiled to use Pentium-IV instructions. Use the following build command to compile for the Pentium-III or Athlon: 

 % bsd/bldg03 all ia32p3 >&make.log

Use the following command to build for the Pentium-II and Pentium-Pro:

% bsd/bldg03 all ia32p2 >&make.log

IBM AIX POWER 2 and POWER 1

The program builds automatically for the Power3 or Power4, when compiled on one of these machines. For the Power2 use:

 
% bsd/bldg03 all ibmp2 >&make.log

and for the Power1 use:

 
% bsd/bldg03 all ibmp1 >&make.log

Building G03 with Linda

  1. First install G03 from source

  2. Mount the Linda CD using the same location as above. Now install Linda:
    3. % cd $g03root/g03 
% cat $mntpnt/tar/*.taz | zcat | tar xvf - 
% bsd/install                          # repeat command for Linda 
% source $g03root/g03/bsd/g03.login    # repeat command for Linda 
% mg linda
  3. You are now ready to run. Users will need to set the GAUSS_LFLAGS environment variable or the .tsnet.config file to specify the nodes they want to use, and will run G03 with Linda using the g03l command rather than g03 (that's a small "L").