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

-- 
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 Jochen Autschbach      
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 Germany                 Postfach 101240
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 e-Mail:   jochen_at_aristoteles.chemie.uni-siegen.de
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