Subject: summ:DMOL v.2.35 for CRAY

From: [email-masked] (Grzegorz Bakalarski)
Date: Thu, 1 Sep 94 16:19:08 +0200

Dear CCL
     A week ago I asked a question about DMol v.2.35 for
Cray computers. Thanks to all who has replied, especially to Dr. Michael 
Wrinn from Biosym who has provided us full answer for a question.
 This is summary of relevant answers.
				Grzegorz
Original question:
>       Dear CCL,
>
>
>       I'd like to ask if anyone of you has ever used (or seen) DMol version 2.35
> on CRAY computer system. (DMOL is a DFT program from Biosym, San Diego). We have
> version 2.3 which has some serious bugs ( e.g. LYP functional). This version
> was "new" in the end of 1992 (we got it then running on workstation).
> Lately, for some period I have used v. 2.35 running on SGI and I have got several
> good results using LYP and new minimizer (quite good). But I need it running on
> big machine, because I plan to investigate big molecular systems (
about 50 atoms).
> So, please send me any information about new (!) version of DMOL for
CRAY (if exist
> - how is its performance; if not exist - when will it be available (if ever).
>       Thanks in advance. Best wishes,
>                                               Grzegorz
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Replies
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>From [email-masked] Thu Aug 25 19:23 DST 1994
Hello Grzegorz,

This message was forwarded to me from CCL.  It happens that we are working
on the Cray version of DMol right now, but version 2.36.  We had found some
additional bugs in 2.35, and decided to fix those before releasing a version
on the Cray.  This week and next, the SGI versions of 2.36 are shipping; we
expect to have the Cray image to ship in September.

regards,

Michael Wrinn
(Manager, Quantum Chemistry)

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From: [email-masked] (Eugene Fleischmann)
Grzegorz,

As an alternative, you may wish to consider DGauss from Cray Research, Inc.
It is a very, user-friendly gaussian function based DFT code with many
state-of-the-art features, including high performance on Cray systems, of
course.  A brief comparison of the speeds of DMol versus DGauss follows.
(stuff deleted)
For more information about DGauss and/or UniChem please send mail to any of
the following individuals at Cray Research, Inc:

Dr. George Fitzgerald        [email-masked]
Dr. Thomas Raeuchle          [email-masked]
Dr. Eugene Fleischmann       [email-masked]

Best Wishes,

Gene
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
        Eugene D. Fleischmann, Ph.D.
        Computational Chemist
        Cray Research, Inc.             (609) 252-1250
        121 Commons Way                 [email-masked]
        Princeton, NJ  08540
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
______________________________________________________________________

                          DGauss versus DMol
______________________________________________________________________

                      Dgauss                        DMol

molecule    MaxMem  #fcn   CPU   Perf.    MaxMem  #fcn   CPU   Perf.
--------    --------------------------    --------------------------
C6H6          4.9    102    19    253       ?      114    40    413
Fe2(CO)9      5.1    322   603    442       ?      300   433    677
C18H14        5.4    298   198    372       ?      322   467    576
______________________________________________________________________

  NOTE:  MaxMem in MegaWords (64-bit), CPU in sec., Perf. in MegaFlops.

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>From [email-masked] Fri Aug 26 22:17 DST 1994
Grzegorz,

Hello, I'm the chemistry market manager at SGI and I work with the software
partners.  You might be interested to know that we have 3 Ph.D.s working full
time to parallelize chemistry codes on the Challenge and Power Challenge (R8000
chip).  They have parallelized Dmol on the Challenge and will be working to
parallelize it on the Power Challenge.  We've seen results with Discover that
have 4 R8000 CPUs beating a Cray C90.  You might want to take a look at Power
Challenge to rum Dmol on.

Mark
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end of replies