ADF-LIST Archive: ADF2.3 on Linux tips

From: Olivier Visser <visser_at_email.domain.hidden>
Date: Thu, 04 Feb 99 14:01:03 +0100
X-Mailer: exmh version 2.0.2 2/24/98

Dear readers,

There currently are some problems with compiling adf2.3 on Linux. In this list
there has been some helpfull discussion about this in the past.

According to Reinaldo Pis Diez the problems can be solved useing an older g77/
gcc couple. I am including his original posting to help the new adf-list
subscribers.

Hope this helps some of you,

Regards,

Olivier.

------------------------------------------------------------------------
Olivier Visser, Phone : +31 20 444 7617
Scientific Computing & Modelling, Fax : +31 20 444 7643
Chemistry Department, Vrije Universiteit,
De Boelelaan 1083, E-mail: visser_at_scm.com
1081 HV Amsterdam, The Netherlands. WWW : http://www.scm.com
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To: adf-list_at_scm.com
From: Reinaldo Pis Diez <pis_diez_at_nahuel.biol.unlp.edu.ar>
Subject: Re: ADF-LIST: Linux & ADF
In-Reply-To: <35DB0CFC.167E_at_aristoteles.chemie.uni-siegen.de>
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Hi all,

The problems we experienced during ADF running under linux were due to
the wrong version of the g77/gcc couple. The latest version of g77/gcc
doesn't work, you have to move to an older one, g77-0.5.19/gcc-2.7.2.1
preferably.

It is interesting to see that other linux compilers are more efficient
than the GNU compilers, as Jochen stated.

Regards to all,

Reinaldo

>Dear ADF-Linux users,
>
>during the last weeks several Linux users posted to this list
>and reported compilation and/or run time error messages with ADF.
>Typical run-time errors occured during the CREATE run:
>
><Aug05-98> <12:40:30> ADF 2.2.1 RunTime: Aug05-98 12:40:30
> <Aug05-98> <12:40:30> Molybdenum (IV, 3d frozen)
> <Aug05-98> <12:40:30> RunType : CREATE
> <Aug05-98> <12:40:30> Net Charge: 0 (Nuclei minus Electrons)
> <Aug05-98> <12:40:30> Symmetry : ATOM
> <Aug05-98> <12:40:30> WARNING: dSTEBZ (1) inaccurate
> <Aug05-98> <12:40:30> WARNING: dSTEBZ (1) inaccurate
> <Aug05-98> <12:40:30> WARNING: dSTEBZ (1) inaccurate
> <Aug05-98> <12:40:30> WARNING: dSTEBZ (1) inaccurate
> <Aug05-98> <12:40:31> >>>> CORORT
> <Aug05-98> <12:40:31> SINGULAR MATRIX, NO INVERSE
> <Aug05-98> <12:40:31> WARNING: not all scratch files were closed
> <Aug05-98> <12:40:31> archec: can't find IB2TIDS
> <Aug05-98> <12:40:31> END
>
>If you also get such errors with ADF+Linux they are possibly due to
>g77-optimization problems.
>
>Reducing the optimization flags in the $ADFHOME/Makeflags file
>to "-O2" should be sufficient in most cases to obtain a correctly
>running version of ADF.
>
>If this does not help you might have a buggy version of "g77".
>
>I use the g77/gcc from the "Pentium Compiler Group" without
>problems. This compiler can do additional pentium-specific
>optimizations and leads to approx. 10% shorter cpu-times of
>ADF jobs on my Pentium 166 compared with a "normal"-g77 compiled
>binary (even though I could compile with "-O3" with the original g77
>contained in my Linux distribution).
>
>You can download binaries of this compiler
>from
>
>http://www.iti.cs.tu-bs.de/soft/www.goof.com/pcg/binaries-linux.html
>or
>http://www.gcc.ml.org/
>
>You need to install the packages
>pgcc-1.0.3.linux86.tar.gz
>pg77-1.0.3.linux86.tar.gz
>
>My Makeflags file looks like the following:
>
>FCPARS=g77
>FFPARS=-O -w -fno-second-underscore
>LFPARS=
>
>CC=gcc
>CFLAGS=-Dpentium_linux -fno-second-underscore -mpentium -O6
>CDBFLAGS=-g -Dpentium_linux
>
>FC=g77
>O0V0= -w -fno-second-underscore
>O1V0=-O2 -w -mpentium -fno-second-underscore
>O2V0=-O2 -w -mpentium -fno-second-underscore -funroll-loops -ffast-math
>O0V1= -w -fno-second-underscore
>O1V1=-O2 -w -mpentium -fno-second-underscore
>O2V1=-O2 -w -mpentium -fno-second-underscore -funroll-loops -ffast-math
>LFLAGS=
>
>etc ...
>
>On the web-page
>
>http://ichsg06.unifr.ch/~rbruyn/Miscellaneous/bench_adf.html
>
>Raf Bruyndonckx presents some benchmarks concerning ADF and Linux
>(Thanks to Elke Hunstock for this information).
>It is a nice demonstration of the good price/performance-ratio of
>Pentium PC's.
>
>Best regards,
>Jochen
>--
>
>--------------------------------------------------
> Jochen Autschbach
> Priv.: Office:
> Sassenweg 24 Universitaet-GH-Siegen
> 57074 Siegen Theoretische Chemie
> Germany Postfach 101240
> D-57068 Siegen-Weidenau
> Germany
> e-Mail: jochen_at_aristoteles.chemie.uni-siegen.de
> Phone : +049-(271)-740-3373 (off. )
> +049-(271)-682070 (priv.)
> Fax : +049-(271)-7402330
>--------------------------------------------------
>

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