Subject: Compiling Gaussian for R10k and IRIX 6.2

From: [email-masked] (Wagener Thomas)
Date: Wed, 30 Oct 1996 13:16:35 +0100 (CET)

Hi everyone,

last week I made a request on compiling Gaussian94 for the SGI PC with 
R10000 processors. Many thanks to all who answered especially Roberto
Gomperts from SGI.

****************************************************************************
From: "Roberto Gomperts" <[email-masked]>

Hi Thomas,

Gaussian was certified for the r10k based machines only starting with rev. D.3
Please contact Gaussian Inc. to get a new source and makefile.

-- 

 -- Roberto
                                        Roberto Gomperts
"Gracias a la vida,                     [email-masked]
que me ha dado tanto ..."               phone: (508) 567 2251
            Violeta Parra               Fax:   (508) 562 4755
****************************************************************************

However, the mails I received may be of general interest for the people
using Gaussian on SGI computers so I am including all the responses I have
received.
Thank you very much,
			Thomas

- "You are wrong! 2+2=5.8354! Please adjust your equipment accordingly."
			The Computer (your friend)

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* Thomas Wagener                   *  Tel: ++49-(0)6421-285561              *
* FB Chemie                        *                                        *
* Phillips-Universitaet Marburg    *  Email: [email-masked] *
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* 35032 Marburg                    *                                        *
* Germany                          *                                        *
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From: Danne R Rasmussen <[email-masked]>

Hello Thomas,

	We have G94 running here at the Australian National University
Supercomputer Facility on an SGI PC with R10000 chips.  I suggest you
need to get a more current release of G94.  From recollection we had
troubles with versions prior to D.2  I believe the current version is
D.4  I think there are also many valuable bug fixes between versions C.2
and D.4

	Cheers,

		Danne

From: Michael A McAllister <[email-masked]>

Thomas, we also have a few R10K machines -- word from Gaussian directly
is that they do NOT have a verified working version of G94 for the R10K
processor (IP 28). That was as of about a month ago when I talkedto 
them. They were working on it, so i think there is hope that it will
work eventually. I got around the problem by using R8K optimized binaries
on the R10K. They seem to run fine and give correct test results. 
Interestingly, the R4400 based binaries do NOT give correst answers when
run on the R10K. They do give correct answers when used on the R5K,
however. Go figure. 

As I said, wedo have a few of these R10K's and would love to know if you
do find someone who has a successful Makefile.

Good luck.

Mike McAllister

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   Assistant Professor of Chemistry	voice: 817-565-4584
   University of North Texas 	 	  fax: 817-565-4318	
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From: "Dr. Daniel L. Severance" <[email-masked]>

Hi,
   I have done it.  I picked up the latest version of G94 which had
the updated Makefile.  The people at Gaussian also said there were
some program changes involved so you might want to call them.
   Dan

From: "Brent H. Besler" <[email-masked]>

I was only able to get G94 rev D4 working correctly by compiling it in
R8000 mode.  I just modified the g94 makefile so that the processor type
was set to R8000.  G94 gives correct results.  In R10000 mode it dies
usually in MP2 gradients or in HF gradients.

From: Jeremy R Greenwood <[email-masked]>

Dear Thomas, 

We had no end of trouble with G94 on R10000 until we ordered the D.3
revision, which worked first time. I highly recommend spending the $$$ on 
the update and not wasting more time.

Hope this helps,

Jeremy

From: [email-masked]

Hi,

	We had problems getting g94 to run under 6.2 on 4400's and
will be trying 10000's this week.  We did finally get it to run
under the 6.2.  It required installing two patches to the BLAS libraries,
one that came out a few months ago and one from a week or two ago.

	Hope this helps.

                                Dave Young
                                [email-masked]

--------------------------------------------------------------------------

     Computational chemistry, teaching, visualization and programming.

--------------------------------------------------------------------------

From: "C. S. Page" <[email-masked]>

Dear Thomas,

We have had a lot of fun trying to compile G94 on an R5000 under Irix 6.2,
and, basically, the problem has not yet been resolved.   The only
fully working version that I have was compiled with the Mips 3 compiler
option using a number of patches to eg. the BLAS routines.   These will
also help matters in the majority of cases (all of the test jobs will run,
for example) for the Mips 4 version.   The ones we have are:

Patch SG0001262: libblas autoblock problem
Patch SG0001378: Complex Arithmetic Broken in 6.2 libftn
Patch SG0001436: fix for branch in branch delay slot in libfastm
Patch SG0001496: libblas generates incorrect answers on R5000/R10000

An alternative is to use the Challenge Complib libraries instead BLAS: the
BLAS patches are quite large (~50Mb in total) and you may wish to forget
about them.   If you have any trouble getting hold of the patches, please
let me know and I will e-mail the distribution.   I will also see if I
can find the input deck that runs on an R4400, but gives nan's in l502 on
an R5/10k using the Mips 4 libraries: if you can get this one to run, your
problems are over!

We have been in touch with SGI and they have been looking into the matter
for some time.   There will be a posting to CCL when there is a solution.

I hope that this is of some help to you.

Chris Page
__________

Department of Chemistry                         Tel: +44 (0)171 594 5795
Imperial College
GB-LONDON SW7 2AY

From: [email-masked] (Grzegorz Bakalarski)

 Dear Dr Weagner

To compile g94 on R10000 you could probably
use -mips4 -64 and -r10000 flags. Probably you also should 
specify 64 bit pointers:  -DP64. As I know there are more
specific options (e.g. rounding off, IEEE aritmethics ....)

Moreover I am not sure if rev C.2 has been prepared to run on R10000.
Even for Rev. D.1 I can see support  for R8000 PC. So probably you will
have more problems

Best regards,

	G Bakalarski ( [email-masked])

From: Johan Landin <[email-masked]>

Hello Thomas,

Maybe you need a later revision of Gaussian 94 in order to succeed? I 
believe that the first revision certified for IRIX 6.2 and R10000 is 
Gaussian 94 Revision D.3.

However, since I have not checked this explicitly myself I suggest that 
you contact Gaussian Inc. directly in these matters. If your university 
already has a licence for Gaussian 94 the cost for a new tape, with the 
latest revision, will be only $200.

Regards,

       /Johan Landin
-- 
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Johan Landin                       Tel:   +46 31 773 3767
Dept. of Medical Biochemistry      Fax:   +46 31 41 6108
Medicinaregatan 9                  Home:  +46 31 14 7554
S-413 90 Goteborg, Sweden          Email: [email-masked]

From: "Jean Francois Marquis" <[email-masked]>

	hi Thomas and Dorothee,

It seems like you have some problems to re-compile GAUSSIAN on our machine.
Did you ever compile this code on SGI with IRIX 5.3 ?
What cc command line did you use ?
Could you verify what versions of compiler is installed on your SGI by the
command "versions -b | grep compiler"

Some suggestions described in few steps :

First if you use Kernigham and Richie C put -cckr option in the cc invocation
line, in other case ANSI C is the default.

Second As you know IRIX 6.2 and R10000 are fully 64 bits stuff...
so if this code is 32 bit (i mean addresses, pointers...) you could begun to
re-compile it with these options  "cc -32 ...."

If it's OK, go ahead with "cc -n32 .." which translate "old 32 bits code" in
"new 32 bits one" and will be more efficient on the R10K.

And at last you can if needed take advantage of the 64 bits addressing
(pointers,tabs, and files greater than 2Go in memory) but be careful on the
code. Some cast like (int) p where p is a pointer (consquently 64 bits)  will
give a false or non sense result...

	Hope this helps,  jef.

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