                                                    February 2004
The NSF chemistry cluster consists of
    o  four IBM RS/6000 43P model 260 dual CPU (8 Power3 processors @ 200 MHz)
       total machine resources: three IBM's with   2 GB RAM, 36 GB /scr disk
                                NSFchem itself has 7 GB RAM, 36 GB /scr disk
       sys. software= FORTRAN77 (xlf), FORTRAN90 (xlf90), C (cc), no C++,
          Engineering Scientific Subroutine Library (-lessl)
    o  three Compaq DS20 dual CPU (6 EV6 AXP processors @ 500 MHz)
       total machine resources = 2 GB RAM, with 36, 54, or 72 GB /scr disk
       sys. software= FORTRAN77 (f77), FORTRAN90 (f90), C (cc), C++ (cxx), 
          Digital Extended Math Library (-ldxml)

Only node "NSFChem" can be reached from the Internet, in order to log 
into the other nodes you must first use telnet to reach NSFchem.  This 
is a security precaution.  NSFchem must be reached by ssh or sftp, only.
E-mail from addresses other than ameslab.gov cannot reach NSFchem at
all, so this cluster is not a mail server.

Available quantum chemistry programs (and the command to type) are
   ACES (aces), GAMESS (gms), Gaussian94 (g94), QCLDB (qcldb), ZINDO (zindo).
Available molecular mechanics:  TINKER (tinker).

Batch queue execution via qsub/qstat/qdel commands.  There are man pages
available for these commands, ask Mike if you need additional help.

The batch queues should be used as follows:
  a) each dual processor IBM (except for NSFChem itself) supports two
     batch queues, named "intra" and "ilong".  Note that both start with
     the letter I for IBM.  Intra queue has a two day CPU time limit, 
     while ilong has no time limit.  Please imagine that the 2.0 GB of
     memory is partitioned 1.0 GB for "intra" and 1.0 GB for "ilong",
     which means that you should not ask for more than 120 million words
     of storage for these queues.
  b) The dual processor IBM named NSFChem has 7 GBytes of memory to
     permit very large calculations.  One CPU in NSFChem is reserved for
     file serving, logins, compiling, etc, while the other CPU in NSFChem
     runs a special queue named "ibig" for very large memory jobs.  You
     can use up to 750,000,000 words in this queue, which is about 6 GB.
     Please run all smaller memory jobs that would fit in one of the 
     other queues, so this special queue can take the biggest runs.
  c) each dual processor AXP runs two queues, "small" and "big".  These
     queues do not have time limits, and both "small" and "big" may use
     up to 120,000,000 words (this is 1 GB, and is half the memory of each).
     The reason for the distinction is to divide disk usage unequally,
     so please send jobs that do not use work disk, or will use less than
     about 15 GBytes of work disk to "small", leaving about 55 GBytes of
     work disk available for "big" jobs.

To see IBM's HTML documentation, "setenv DISPLAY your.host.iastate.edu:0",
then "docsearch &".  This should open a browser window on your screen.

For new accounts, writ to Mike Schmidt, mike@si.fi.ameslab.gov, 201 Speddding.
