AMBER Archive (2002)

Subject: Re: esp.sh problem

From: David Smith (David.Smith_at_cup.uni-muenchen.de)
Date: Wed Nov 27 2002 - 12:13:09 CST

Hi,

As far as I know, this is a known problem. That is, I vaguely remember a few
mails on the list mentioning this problem and I experienced it myself.

The problem is with the "prompting" for the number of atoms and number of esp
points (i and j in readit.f). Initially I worked around it by inserting
these numbers directly in the source (of readit.f) each time (something like
i=16, j=3544). Later I had a script that prompted me for them and then
automatically inserted that into the source before running esp.sh. I have
since lost this script and gotten a PGI license so these days I use pgf77.

I am sure there are more elegant ways to do it. However, such a script is not
too hard to write.

Hope this helps....

On Wednesday 27 November 2002 05:17 pm, you wrote:
> Dear All,
>
> I am trying to use "esp.sh" from
> http://www.amber.ucsf.edu/amber/Questions/resp.txt under PC-linux RH 7.3
> using either 'g77' or 'i386-glibc21-linux-g77' without success. On the
> contary with 'pgf77' under the same RH 7.3 distribution or under SGI IRIX,
> there is no problem.
>
> I am interested in using either 'g77' or 'i386-glibc21-linux-g77' for
> running 'esp.sh'. I get the following error message with 'g77' or
> 'i386-glibc21-linux-g77':
>
> tot 1% esp.sh test.out
> enter natom,nesp: startio: error in format
> apparent state: unit 5 (unnamed)
> last format: (2i)
> lately reading sequential formatted external IO
> Abandon (core dumped)
>
> If I check the core file generated (using 'gdb'), I get :
>
> tot 13% gdb ./a.out core.4485
> GNU gdb Red Hat Linux (5.1.90CVS-5)
> Copyright 2002 Free Software Foundation, Inc.
> GDB is free software, covered by the GNU General Public License, and you
> are welcome to change it and/or distribute copies of it under certain
> conditions. Type "show copying" to see the conditions.
> There is absolutely no warranty for GDB. Type "show warranty" for details.
> This GDB was configured as "i386-redhat-linux"...
> Core was generated by `a.out'.
> Program terminated with signal 6, Aborted.
> Reading symbols from /lib/i686/libm.so.6...done.
> Loaded symbols for /lib/i686/libm.so.6
> Reading symbols from /lib/i686/libc.so.6...done.
> Loaded symbols for /lib/i686/libc.so.6
> Reading symbols from /lib/ld-linux.so.2...done.
> Loaded symbols for /lib/ld-linux.so.2
> #0 0x42029241 in kill () from /lib/i686/libc.so.6
>
> Is it a known problem and is there a way to solve it ?
> Thanks a lot, regards, Francois 

-- 
---------------------------------------
Dr. David Smith
Department of Chemistry
Ludwig Maximilians University
Butenandt-Str. 5-13, D-81377 Munich
Germany
Tel.: +49 (0)89 2180 7740
Fax.: +49 (0)89 2180 7738
e-mail: David.Smith_at_cup.uni-muenchen.de
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