

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
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
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                          DGauss versus DMol
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                      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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