signal 11 on geometry optimization

Sigismondo Boschi S.Boschi at
Tue Nov 19 08:01:53 GMT 2002


I have compiled molpro2002.3 on an IBM Power4 machine :

I have applyed all the patches present at today excpet the ones related to linux.

I have configured it with:
./configure -i8 -largefiles

(BTW he same happends with -i4 -largefiles)

The compile run almost fine, except for the "trap" patch I have done by hand 
(renaming trap to trappa in both C and fortran sources: in xlf 8.1 "trap" is the 
unhappy name of a custom instrinsic).

When I submit a simple geometry optimization it suddenly stops the execution 
after the SCF loop with the error: Received signal 11 Segmentation violation

Below you can find the input and the output files. The log file has size of 0 bytes.

Am I doing something odd, or is there some bug? This optimization run just fine 
on a linux box.

Many thanks for any help

   Kind regards,
   Sigismondo Boschi

***, FLUOROCLOROETILENE geometry optimization (cartesian coord)

L1=1.3020 ang
L2=1.2900 ang
L3=1.2280 ang
L4=1.0130 ang
A1=127.74 degree
A2=123.42 degree
A3=110.01 degree

           C2  1 L1
           N3  2 L3 1 A1
           F4  2 L2 3 A2 1 180.0
           H5  3 L4 2 A3 4 180.0}


|Sigismondo Boschi, Ph.D.                |tel: +39 051 6171559            |
|CINECA (High Performance Systems)       |fax: +39 051 6137273 - 6132198  |
|via Magnanelli, 6/3                     |e-mail: s.boschi at      |
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