Subject: Summary on Quantum Chemistry in Parallel

From: Ilya Logunov <[email-masked]>
Date: Mon, 8 Nov 93 03:03:49 -0600

A few days ago I posted a question:

	I wonder if there exists a parallel code for any of the  
quantum chemical programs. In general, I am interested in any QM code  
(either ab Initio or semiempirical) running on any parallel platform.  
In particular, I intend to run code on a cluster of HP workstations,  
where PVM and LINDA are available. I vaguely remember somebody  
mentioning the existence of MOPAC code running under PVM. If it is  
the case, how can I get this code?

	I have received many informative replies and useful  
suggestions. I am very thankful to everybody who answered to my  
inquiry. Here is the summary of the responds:

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From: [email-masked]

There are several codes running in parallel none of them are major
vendor codes though.  Kim Baldridge at the San Diego Supercomptuer
Center parallelized MOPAC, see document below.  Also you should
consider getting GAMESS-UK from Mike Schmidt and Mark Gordon at
Iowa State University ([email-masked]).  Another option would
be the SuperMolecule code from Jan Almlof at the University of
Minnesota.  

Regards,
Rick Kendall
Senior Research Scientist 

Molecular Science Software
Environmental and Molecular Sciences Laboratory
Pacific Northwest Laboratory
Richland WA 99352
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From: [email-masked] (Craig W. Burkhart)

Mike Schmidt and coworkers have a parallel version of GAMESS  
available. The journal reference is fairly recent. See:

M.W. Schmidt, et al., "General Atomic and Molecular Electronic  
Structure System", J. Comp. Chem. 14(11), 1347(1993).

We have just ported it to our cluster of HP-735's with no real  
problems. Another plus: GAMESS is being supported by Mike's group as  
a PUBLIC DOMAIN program. So you will not have to spend megabucks to  
get a reasonable program. Contact Mike via e-mail  
([email-masked]).

You will have to sign off on an agreement NOT to distribute the code
yourself. Other than that, its free...

Craig W. Burkhart, Ph.D                    Senior Research Chemist 

E-mail: [email-masked]             The Goodyear Tire & Rubber  
Co.
Fone:   216.796.4431                       Akron Technical Center
Fax:    216.796.3947                       Akron, OH   44309-3531
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From: David Heisterberg <[email-masked]>

Gamess is available under PVM, just send mail to Dr. Mike Schmidt
([email-masked]).  He usually distributes Gamess via email.
--
David J. Heisterberg ([email-masked])      

 The Ohio Supercomputer Center Columbus, Ohio                           
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From: [email-masked] (Theresa Windus)

  The U.S. version of GAMESS runs SCF (RHF, UHF, ROHF, and GVB)  
energies and gradients in parallel.  Because the gradients are in  
parallel, optimizations, saddle point searches, numerical hessians  
and IRC's (intrinsic reaction coordinate calculations) also work in  
parallel.  There is also a small scale parallel hessian implemented  
into GAMESS and hopefully, a large scale algorithm will be added in  
the near future.  We also have a working parallel MCSCF that is in a  
test version that will hopefully be out in the production version in  
about three months.
  The code works with a package known as TCGMSG by Robert Harrison  
(available by anonymous ftp).  The code (GAMESS+TCGMSG) will work on  
most UNIX workstations.  It will also work on the Intel parallel  
machines (Delta, iPSC, and Paragon), CM-5s, nCUBEs (we do not have  
access to an nCUBE so there may be a little bit of work involved in  
getting this to work), and the IBM SP1s.  For more information and/or  
to get the code, please contact Mike Schmidt at  
[email-masked].  There is no charge for the code
but you must sign a form stating that you will not distribute the  
code, etc.
Hope this helps!

Theresa Windus
Department of Chemistry
Iowa State University
Ames, Iowa  50011

e-mail: [email-masked]
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From: [email-masked]

There is a parallel version of GAMESS (US) but not all routines in  
the package will run using the parallel version. Contact Mike Schmidt  
for details. [email-masked] This program is free if you are  
in an academic institution but you need access to a reasonably large  
amount of memory and disk space to run it and a large page file quota  
to compile it. Gaussian 92 has some parallelized routines.  
[email-masked]
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From: Mr Andrew D Allen <[email-masked]>

I suggest you cantact Chris Cramer [email-masked] as he has  
been involved with writing the QM package AMSOL, which is based on  
AMPAC, and includes SFRC for aqueous systems. This code has been  
partially paralellised for Crays, by himself and also Cray Inc is  
said to be working on a fully parallel version of the code. MOPAC is  
included in AMPAC 2.1 along with MNDO and PM3.
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From: Jussi Eloranta <[email-masked]>

Gaussian 92 runs parallel too but (if I remember correctly) does not
support pvm directly. Also pvm may be too slow for process comm...?
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From: Wolfgang Ksoll <[email-masked]>

Take a look at ftp.cnb.compunet.de:pub/compunet/parallel.ps (anon  
ftp). This is an article with a section about parallized  
computational chemistry programs. The article is in German, but you  
will identify the kernel of the news without German knowledge :-)

Wolfgang Ksoll           [email-masked]
                         [email-masked]
                         [email-masked]
CompuNet Berlin GmbH, Mariendorfer Damm 1-3, D-12099 Berlin, Germany
Phone: +49 (030) 707 85 - 123 FAX: - 130
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From: "John Waite, Tel 1-7238958, N.H.R.F., Vas. Konstantinou 48,  
Athens 116-35" <[email-masked]>

   I suggest you contact Prof. Stuart Pauley whose group is putting
 QM codes on the massively parallel machine in Edinburg:
 mail  [email-masked]
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From: Pisanty Baruch Alejandro-FQ <[email-masked]>

Some extraordinarily good work was being done by Staunton and others  
at Oak Ridge on parallel codes for multiple-scattering calculations  
for the electronic structure etc. of solids.

Yours,
Dr. Alejandro Pisanty
Facultad de Quimica UNAM  (National University of Mexico)
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