Subject: Re: CCL:Comparative Linux quantum chemistry benchmark

From: Marcel Swart <[email-masked]>
Date: Mon, 6 Dec 1999 09:12:03 +0100

Dear Peter,

a benchmark usually means checking DIFFERENT programs on ONE machine, or
ONE program on DIFFERENT machines. This makes the benchmark meaningful.

However, you are testing several programs on several machines, so you are
actually performing several benchmarks. I summarize below the 3 benchmarks,
from which you could say something.

BTW, are the default grids the same for all programs ? Do they all use
numerical integration, and if so, are the energies all the same, up to the
same accuracy ? Is the numerical integration valid up to the same accuracy,
etc. etc. ?

Else, these times do not say anything more, than that you have had a nice
time, the afternoon you were playing with these programs.

Best wishes,

Marcel.

>On PIII-550
>-------------------------------------------------------------------------
>reference-98 (6-31G*)
> 1 CPU, 381 basis function   235 min/15 cycle   =     940 sec/cycle
>-------------------------------------------------------------------------
>Jaguar v 3.5 rel 50:
>      381 SCF basis functions:   64 min/11 SCF cycl. =    349 sec/cycle
>-------------------------------------------------------------------------
>DMOL 3.5
>1 CPU  358 SCF basis functions    49 min/18 SCF cycl. =    163 sec/cycle
>-------------------------------------------------------------------------
>Turbomole, RIDFT method,
>      389 SCF basis functions    20 min/12 SCF cycles  =   100 sec/cycle
>-------------------------
>Turbomole, DFT method
>1 CPU, 1 PIII-550 (last cycle with large grid) (rel 5.1)
>                                102 min, 10 SCF cycles =     610 sec/cycle
>-------------------------------------------------------------------------

>On PII-450
>-------------------------------------------------------------------------
>QCHEM ver 1.2:
>standard grid, basis (381) 169 min/12 SCF     =    844 sec/cycle
>-------------------------------------------------------------------------

>ON PII-400
>-------------------------------------------------------------------------
>ADF-99
> 1 CPU:      389 SCF basis functions:
>                 (127 min for 17 SCF cycles)  =   (448 sec/cycle)
>-------------------------------------------------------------------------
=========================================
drs. Marcel Swart

Theoretical Chemistry (MSC)
Molecular Dynamics (GBB)

Rijksuniversiteit Groningen
Chemistry Department
Nijenborgh 4
9747 AG Groningen
The Netherlands

tel : +31 - (0)50 - 3634377
fax : +31 - (0)50 - 3634441

E-mail : [email-masked]
WWW: http://hydra.chem.rug.nl/~swart/
=========================================

---

From: Peter Shenkin <[email-masked]>
Date: Mon, 6 Dec 1999 12:01:47 -0500 (EST)

Hi,

Talking to the in-house experts, it does appear that there are 
some discrepancies between grids used in the different programs,
and that these differences work to the detriment of the relative
Jaguar performance cited.

However, Peter's posting also led us to perform a few LINUX tuning
experiments.  These reveal that we can greatly improve our 
LINUX performance.  This has not benefited in the past from
the careful attention that we have given to performance on
commercial UNIX platforms with the help of our vendor partners.

LINUX is becoming a much more important platform to us;  indeed,
we will be supporting MacroModel as well as Jaguar under LINUX.
Therefore, we will most certainly be addressing and improving 
Jaguar LINUX performance over the coming months.

	-P.

--
** Whether the playing field is level depends on the coordinate system. ***
********* Peter S. Shenkin; Schrodinger, Inc.; (201)433-2014 x111 *********
*********** [email-masked]; http://www.schrodinger.com ***********

On Mon, 6 Dec 1999, Marcel Swart wrote:

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---

From: Jing Kong <[email-masked]>
Date: Mon, 6 Dec 1999 14:16:03 -0500 (EST)

Dear Netters,

While we are at this, I would like to mention that the AO integral
evaluations in DFT may vary too, in addition to grid for XC evaluation. As
far as I know, the coulomb integrals have been evaluated as four-center
integrals including fast-multiple for far field, three-center integrals
with fitted auxillary basis set, and using numerical grid.

Regards,

Jing
****
Jing Kong, Ph.D., Chief Scientist, Q-Chem Inc.