Subject: Hyperchem Hardware (REPLIES)

From: "C.F. Matta" <[email-masked]>
Date: Mon, 10 Nov 1997 23:34:15 -0500 (EST)

Dear Colleagues,

I appreciate very much your response to my question.  I thank all those
who took the time to enlight me with their experience: Dr. Eugene
Fleischmann, Dr. John Parikh, Dr. Jim Parisi, Dr. Suzan Boyd, Dr. Krys
Radacki, Dr. Morten Langgrd, Dr. Steve Williams, Dr. Jaime Martell, Dr.
Laurence Lavelle, Dr. Gert Kruger.  Thank you all for your help.  The
following is a listing of the individual replies:

REPLIES:
=======

Dear Prof. Matta,

You may wish to consider purchasing Q-Chem to perform your ab initio
calculations.  Without getting into too much detail, much more
information about our many features may be obtained from our wegsite
at:  http://www.q-chem.com.  We are able to integrate smoothly with
the HyperChem interface, yet we provide an ab initio program that
extends the power and capability of HyperChem.  If you are interested,
please let me know.

Sincerely,

Eugene Fleischmann
-
+--------------------------------------------------------------------+
|   Eugene D. Fleischmann, Ph.D.             http://www.q-chem.com   |
|   Director of Sales                                                |
|   Q-Chem, Inc.                            voice:  (609) 896-3942   |
|   317 Whipple St.                           FAX:  (609) 896-1244   |
|   Pittsburgh, PA  15218                   email: [email-masked]   |
+--------------------------------------------------------------------+

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Dear Dr. Matta,

Go for the maximum you can afford.

John Parikh
AHSystems Group
5401 Lakeford Lane,
Suite L-1
Bowie, MD 20720
Phone (301) 352-0896
Fax (301) 352-0199
Web Site: http://www2.ari.net/ahsystems/wwwhome.htm

***************************************************

Dr. Matta,

I saw your note on the CCL and thought you might want to take a look at PC
Spartan.  PC Spartan is a great molecular modeling program similar to
Hyperchem, with exceptional graphics and computational tools including a
fast ab initio enginge. And it only costs $449.

PC Spartan and MacSpartan are both subsets of our flagship program,
Spartan
5.0 for UNIX.  All our software has been designed with the same easy to
use
interface, making it ideal for for teaching purposes as well as research.
Additionally, our programs are not interfaces to other computational
backends.  All computational methods are included within the program.  All
our software is completely seamless -- one program at one price.

FEATURES:

PC Spartan and MacSpartan include:

1. A Graphical User Interface that includes BUILDERS for:
        A. Organic Molecules
        B. Polypeptides
        C. Transition States

2. Calculations using the following methodologies:
        A. Molecular Mechanics (SYBYL)
        B. Semi-Empirical (AM1)
        C. Ab Initio Hartree-Fock (3-21G and 6-31G* basis sets)

3. Displays:
        A. Structure
        B. Molecular Orbitals, electron densities, electrostatic
potentials
        C. Vibration Animation

We also offer an enhanced version of PC Spartan and MacSpartan. These
programs, PC Spartan Plus and MacSpartan Plus, are identical to their
predecessors, except they include our inorganic "expert" molecule builder,
enhanced import and export capabilities, and the PM3/PM3(tm)
semi-empiricalmethod.  This is an exciting feature.  We are the only
company to offer
semi-empirical parameters for transition metals.

PLATFORM:

PC Spartan requires a 486 or Pentium system with much the same
configuration.    PC Spartan requires Windows 95/NT.  All appropriate
screens are supported, but the minimum for practical use is 13".  For
optimal performance, I recommend at least 32 MB of RAM and a fast Pentium
processor.

US/NAFTA PRICES:

Academic Price MacSpartan/PC Spartan:            $299
Academic Price MacSpartan Plus/PC Spartan Plus:  $449

You can place orders by contacting us at [email-masked] or
714/660-6101 (voice) 714/955-2118 (fax).
-- Jimbo

Jim Parisi
US Marketing Manager
-----------------------------------------------------------------
WAVEFUNCTION, INC.                   Phone:          714-955-2120
18401 Von Karman, Suite 370          FAX:            714-955-2118
Irvine, CA                           e-mail:      [email-masked]
92612 USA                            WEB:  http://www.wavefun.com

*************************************************************

From: "Boyd, Susan" <[email-masked]>

Thank you for your email.  I am currently on maternity leave, but will
be
checking my email periodically (but probably not daily!) until I return,
which is expected to be early in 1998.  If your request is urgent,
please
contact David Manallack ([email-masked]) who will be able to
contact
me directly.  Thanks a lot!  Susan Boyd

*************************************************************

Shortly i can answer: HC for SGI. On PC (only pentium) i've tried to
calculate on 631G+ molecule with 7 heavy and 8 hydrogens atoms and it
takes
to much time (days) and HD-space (hundrets Kb). Now am useing Gaussian on
SGI and 11-heavy 11-hydrogen atoms molekule need to optimised geometry 13
h
(without symmetry) or 2.5 (C-5v symmetry).
           Krzys Radacki

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

*************************************************************

It is very difficult question to answer. My first comment will be
something like - don't even think about it.

At least I think you should forget about HyperChem for this kind of
jobs. HyperChem is a very nice program, but unfortunately extremely slow
for ab initio work. This is mainly due to an inefficient optimization
algorithm. You should also be aware that HyperChem only regards the
energy gradient as optimization criteria.

You are saying HyperChem 05 (I guess that it should be 5.0), which means
that you are talking about a WIN95/WIN-NT PC platform. Then you should
go for a 300MHz Pentium II, with the maximum ram it can hold (about a 1
Gb). A fast SCSI disk system may also be considered if the calculation
needs to swap (HyperChem swaps a lot).  My guess is that your
calculation could be done within a week on such a system, but maybe we
are talking about months.

If we are talking about speed and PC's, I will strongly recommend that
you buy Gaussian 94w instead. G94w is at least 10 times faster than
HyperChem and it has a much safer optimization algorithm and criteria.

It should be possible to carry out your calculation on a PC, but it is
definitely more suitable for a high end UNIX system.

Hope this helps

Best regards

Morten

"[iso-8859-1] Morten Langgrd" <[email-masked]>

**************************************************************

Why don't you use gaussian94 for windows?  The 32 bit (win95, NT) version
is much cheaper, much more complete in its electronic structure
capabilities, and much faster than hyperchem.  For your contemplated ~600
or os basis functions it would be crazy NOT to do this with a direct scf
method which hyperchem does not have.  You will likely need several gigs
of
disk just for the integral file that hyperchem will write, and there is NO
disk controller that can compete with direct scf for getting these
integrals into the fock matrix.

Steve

Steve Williams               F    F    F
Chemistry                     \  / \  /
Appalachian State University   Al   Al
Boone, NC 28608               /  \ /  \
USA                          F    F    F
[email-masked]

<http://www.acs.appstate.edu/~willsd>

*************************************************************

Are you sure Hyperchem is capable of this.  You might also want to check
out Q-Chem (www.q-chem.com), Jaguar (www.psgvb.com) and Gaussian
(www.gaussian.com).  Gaussian has the most capabilities, the other two are
specifically designed to be faster for larger systems.

>What sort of CPU, RAM, virtual memory, and HD space should I aim at if
I'd
>like such a job to converge within a few days?

As much as you can afford.  My minimum suggestion would be 128 MB RAM, 4
GB
disk.

Best wishes
Jaime

Jaime Martell, Ph.D.                    P.O. Box 2317
Camille and Henry Dreyfus Fellow        Batesville, AR 72503-2317
Biology and Chemistry Division  Phone:  870-698-4688
Lyon College                            Fax:  870-698-4622

***************************************************************

Hi C.F,

Your question does not state which OS, and if you intend to use other
software
at the same time as HyperChem. I will assume (and recommend) that you are
using
NT Workstation and no other (large) software.
HyperChem 5.02 is the fastest HyperCube offers for ab initio calculations.
There are however, faster ab initio packages.

HyperChem has options within ab initio that greatly reduce the RAM and
virtual
memory requirements. So 64MB of RAM and 200MB virtual memory would be fine
for
your calculations. To give you an example of what I mean by greatly
reduced
memory requirements with respect to the 2e-integrals:

For a system with 731 (=m) basis functions.
Not using direct SCF (more memory, less CPU time):
# 2e- integrals = 3.5 x 10^10 and memory required = 571 GB

But using direct SCF (less memory, more CPU time):
The # 2e- integrals = m^2 log m = 1.5 MB

So clearly you would use direct SCF.

However I should also inform you that: The original required memory was
571 GB
which on using the (much more) computationally intensive direct SCF was
reduced
to ~1.5 MB (depending on the 2e- integral cutoff point) and finally HC
actually
limits the total 2e- integral storage to 256KB of RAM, and if it is larger
than
256KB it writes to HD.
Although I have asked HyperCube why the 256KB RAM limitation, I have had
no
reply.

So you don't need lots of RAM and virtual memory, what you need is fast
RAM.
terms of HD's I recommend a fast (7200-10000RPM), large (~8GB, because you
always need storage space) with 0.5 to 1MB buffer. Or start with one 4GB
(similar specs) and add another HD when you need it.

Here comes the bad news. If you want these jobs (70 atoms, using 6311++G**
with
~650 basis functions) to converge in two days there is no PC (with
HyperChem)
available to do it. Which means you need a large capital expenditure to
buy
some non-Intel/AMD/Cyrix  unix/NT machine (e.g. Digital Alpha 600MHz
workstation, etc).

However things would be different if HyperChem was a multi-threaded
application. All the major vendors produce multi-CPU machines (NCR, HP,
SGI,
Digital, etc.) not to mention that one can order a multitude of
inexpensive
multi-CPU clones. In addition the strongest HyperChem user base is the PC
or PC-workstation/server with MS-Windows as the OS. Windows NT
(Workstation & Server) is one of the few OS's that utilizes multi-CPU
hardware.

Some of your options are:
Spend 5 to 10 times more on a non-Intel unix/NT machine.
Wait for HyperCube to release a multi-threaded version of HyperChem.
**Buy a PC with a Pentium II, 300MHz processor with 512KB to 1MB L2 cache
and wait twice as long for the results.

**Best option.

Laurence Lavelle

Laurence Lavelle, Ph.D.
University of California Los Angeles
Molecular Biology Institute, and Department of Chemistry & Biochemistry
Laboratory of Structural Biology & Molecular Medicine
Los Angeles, CA 90095-1570, USA

Email:[email-masked]
Phone (Lab): (310) 206-8270
Phone (Office): (310) 825-2083
Fax: (310) 267-1957
http://www.doe-mbi.ucla.edu/people/lavelle/lavelle.html
"""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""

**************************************************************

Dear colleque,

I can not answer your question although I would like to share some of
our experience with you.  I would not use Hyperchem for abinitio
calculations for the simple reason one can not impose symmetry to
your structure.  This option is available in a program like Gaussian
(other as well) which saves alot on computor time.  Hyperchem would
be unpractical using abinitio calculations of structures with some
symmetry.

Best wishes
Gert Kruger
__________________________________________________________
Dr HG Kruger, Dept Chemistry, University of Natal,
PO Box 18091, Dalbridge 4014, Durban, South Afica
Tel  +27-31-2602181   Fax  +27-31-2603091
Email  [email-masked]

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                                        END  OF  RESPONSES 

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THE SUBMITTED QUESTION WAS:
============================

Date: Wed, 5 Nov 1997 09:49:09 -0500 (EST)
From: "C.F. Matta" <[email-masked]>
To: [email-masked]
Subject: Hypechem Hardware Resources

Hi everybody,
I am planning to upgrade a machine with the intension to purchase
Hyperchem 05. I am interested to obtain highly accurate ab initio
wavefunctions medium-sized organic molecules (C,O,N,H) at a RHF
6-311++G**//6-31+G* level of theory).
Such molecules would have approx 70 atoms (including H), and using
6311++G** we are talking perhaps of 650 basis functions and perhaps some
1200 primitives.
What sort of CPU, RAM, virtual memory, and HD space should I aim at if I'd
like such a job to converge within a few days?
Thank you very much.
C.Matta
McMaster University,
McMaster University,
Hamilton, Ontario, Canada.