Subject: Re: CCL:g98: installation linux

From: "William F. Polik" <[email-masked]>
Date: Thu, 24 Jan 2002 08:42:52 -0800

At 03:36 AM 1/23/02, Donald Keidel <[email-masked]> wrote:
>Does anyone know of a good set of notes on the web or personal that 
>describes how to install gaussian 98 on a linux machine (i am running 
>redHat 7.2).  Thank you in advance for the help.

We have published some notes on the web on how to compile Gaussian 98 on 
Linux 7.2.  The relevant documents are:
   * Portland Group F77 compiler installation instructions for Linux
         http://www.webmo.net/support/pgf77.html
   * Gaussian 98 installation instructions for Linux
         http://www.webmo.net/support/g98_linux.html

Some additional comments follow:

If you have Gaussian 98 (or Gaussian 94, for that matter) binaries that 
were compiled on RH Linux 6.2, they will run on a RH Linux 7.2 system if 
they are simply copied over to the newer system.

 From my experience, earlier revisions of  Gaussian 98, i.e., pre-Rev.7, 
compiles "out-of-the-box" only on RH Linux 6.2, but not on RH Linux 
7.2.  According to the gaussian web site 
(http://www.gaussian.com/g98_req.htm), newer revisions of Gaussian 98, 
i.e., Rev. 11 and later, supposedly compile out-of-the-box on RH Linux 7.2 
and presumably also on 6.2.

However, we have verified that one can compile earlier revisions of 
Gaussian 98 on Linux 7.2 simply by updating two files (mdutil.c and 
i386.make), as described in the above documents.

Be aware that in order to compile Gaussian 98 on Linux, you must first 
purchase and install the Portland Group F77 compiler 
(http://www.pgroup.com/).  Also, it is recommended that you obtain the free 
optimized BLAS library (lsblaspii1.2f_03.00.a) and blas-f2c library 
(blas-f2c_rh6.a or blas-f2c_rh7.a), as described in the above documents.

Once you meet the above requirements, you can compile Gaussian 98 by 
following the step-by-step instructions in the above documents.

I have heard that some people have had success compiling Gaussian 98 using 
compilers other than the Portland Group compiler; however, I have not been 
able to replicate their success.  I would be interested in hearing from 
people who have had success using other compilers, e.g., g77 or Intel, to 
compile Gaussian 98 on a Linux system.

Will Polik
[email-masked]

---

From: "Phillip Matz" <[email-masked]>
Date: Thu, 24 Jan 2002 09:26:12 -0800

>(blas-f2c_rh6.a or blas-f2c_rh7.a), as described in the above
documents.

I would add that you may wish to take advantage of ATLAS generated BLAS
files specifically for your hardware rather than using the pregenerated
BLAS files (which have been optimized for Intel cpus only):

	http://math-atlas.sourceforge.net/

You can use the same PG compiler to compile ATLAS BLAS that you use for
compiling your G98 source code.

Regards,

Phil Matz

-----Original Message-----
From: Computational Chemistry List [mailto:[email-masked]] On
Behalf Of William F. Polik
Sent: Thursday, January 24, 2002 8:43 AM
To: [email-masked]
Subject: CCL:g98: installation linux

i.e., Rev. 11 and later, supposedly compile out-of-the-box on RH Linux
7.2 

(http://www.pgroup.com/).  Also, it is recommended that you obtain the
free 

I have heard that some people have had success compiling Gaussian 98
using 
compilers other than the Portland Group compiler; however, I have not
been 
able to replicate their success.  I would be interested in hearing from 
people who have had success using other compilers, e.g., g77 or Intel,
to 
compile Gaussian 98 on a Linux system.

Will Polik
[email-masked]

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---

From: Bernd Schubert <[email-masked]>
Date: Thu, 24 Jan 2002 19:24:56 +0100

On Thursday 24 January 2002 18:26, Phillip Matz wrote:
> >(blas-f2c_rh6.a or blas-f2c_rh7.a), as described in the above
>
> documents.
>

But as far as I know the readme of ATLAS sugguest not to compile it with PGCC 
since it is supposed to give poorer results than with gcc (at least this was 
suggested about 7 month ago). Furthermore you need not to have PGCC when you 
have pgf77.

Bernd

---

From: "Phillip Matz" <[email-masked]>
Date: Thu, 24 Jan 2002 11:25:28 -0800

>Bernd

That is 100% correct.  You also do not need PGCC to compile G98, only
need pgf77.  For ATLAS you compile with gcc and pgf77 (which is how g98
compiles as well), hence my statement that you can compile your ATLAS
BLAS with the same PG compiler that you use to compile your G98 source
code (namely pgf77).

I should also mention that G98 A.11 ships with ATLAS on the CD (at least
mine came that way) so I don't think it is considered "evil" anymore to
use the ATLAS generated BLAS routines with your G98 code.  I use the
term "evil" tongue-in-cheek of course (not meant to offend anyone) and
of course you should ask Gaussian, Inc. for their official stance on
this subject.  The "don't tell anyone how you edited your i386.make
file" debate is still fresh in my memory and I'd rather not step on
toes...

Regards,

Phil Matz

-----Original Message-----
From: Computational Chemistry List [mailto:[email-masked]] On
Behalf Of Bernd Schubert
Sent: Thursday, January 24, 2002 10:25 AM
To: [email-masked]
Subject: CCL:g98: installation linux

On Thursday 24 January 2002 18:26, Phillip Matz wrote:
> >Be aware that in order to compile Gaussian 98 on Linux, you must 
> >first purchase and install the Portland Group F77 compiler 
> I would add that you may wish to take advantage of ATLAS generated 
> BLAS files specifically for your hardware rather than using the 
> pregenerated BLAS files (which have been optimized for Intel cpus 
> only):
>
> You can use the same PG compiler to compile ATLAS BLAS that you use 
> for compiling your G98 source code.
>
> Regards,
>
> Phil Matz
>

But as far as I know the readme of ATLAS sugguest not to compile it with
PGCC 
since it is supposed to give poorer results than with gcc (at least this
was 
suggested about 7 month ago). Furthermore you need not to have PGCC when
you 
have pgf77.

Bernd