[Pw_forum] Problems with running Nudged Elastic Band - Address Error

[John Kendrick]

I did as suggested, and got a failure running my example on a single node.
I tracked this down to a compiler problem with intel_7.1.
In routine path_base.f90
The statement d_R(:,i) = d_R(:,i) / image_spacing(i) 
Was requiring the allocation of a very large temporary array.
I replaced ':' by '1:dim' in the above line and all looks OK!

Thanks 
John

Dr John Kendrick
Institute of Pharmaceutical Innovation
University of Bradford
Bradford BD7 1DP

Tel: +44(0)1274 236101
Fax: +44(0)1274 236166
Email: J.Kendrick at bradford.ac.uk

==========================================================
On Friday 09 December 2005 15:31, John Kendrick wrote:

>      Number of processors in use:       1

> p0_24355:  p4_error: interrupt SIGSEGV: 11

maybe you should first try if it works when compiled for
serial execution. With one processor, the code does no
communication at all.

Compilation and execution problems with PC's and PC clusters are
discussed at length in the users' guide. A sizable percentage of 
messages in this list are about the same subject. In summary,
most errors of such a kind in parallel execution are due to bad 
compilers or libraries. If you find any evidence that there is
something wrong with the algorithm, please submit enough data
so that the problem can be reproduced

Paolo
 
-- 
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513 
Piazza dei Cavalieri 7      I-56126 Pisa, Italy