[CPMD-list] bus error on SGI

[Axel Kohlmeyer]

On Mon, 2 Feb 2004, Carme Rovira wrote:

CR> Dear CPMD,

hello!

CR> 
CR> We compiled you in a SGI origin 3400 with processor R12000.
CR> The compilation was successful but when running a small test
CR> (a water molecule, interactively) we get this very interesting 
CR> result:
CR> 
CR>  GENERATE ATOMIC BASIS SET
CR>       O        SLATER ORBITALS
CR>         2S        ALPHA=   2.2458      OCCUPATION= 2.00
CR>         2P        ALPHA=   2.2266      OCCUPATION= 4.00
CR>       H        SLATER ORBITALS
CR>         1S        ALPHA=   1.0000      OCCUPATION= 1.00
CR> 
CR> Bus error (core dumped)
CR>  
CR> ----------------------------
CR> 
CR> Going through the CPMD mail-list seems that somebody already
CR> faced this problem once (message of 23 May 2002) but the answer
CR> is not there. 
CR> 
CR> Does anybody know how to solve this problem?. I attach the Makefile
CR> we are using.

could you please state, which version of cpmd you are using?

if i remember correctly, the workaround was not to compile 
for 64-bits at all. 
i've seem similiar errors on suns in 64-bit mode as well.

you may also try to check out, if your fortran compiler supports
enforced initialization of automatic variables to zero and try
using that feature.


hope this helps,
	axel kohlmeyer.

CR> 
CR> Carme
CR> 
CR> -------------------------------------------------------------
CR> Carme Rovira                            Tel: +34 93 4037112
CR> Centre de Recerca en Química Teòrica    Fax: +34 93 4037225
CR> Parc Científic de Barcelona             (http://www.pcb.ub.es)
CR> Josep Samitier 1-5 Annex A              E-mail: crovira at pcb.ub.es
CR> 08028 Barcelona, Spain   
CR> --------------------------------------------------------------

-- 


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Dr. Axel Kohlmeyer                        e-mail: axel.kohlmeyer at rub.de
Lehrstuhl fuer Theoretische Chemie          Phone: ++49 (0)234/32-26673
Ruhr-Universitaet Bochum - NC 03/53         Fax:   ++49 (0)234/32-14045
D-44780 Bochum  http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/
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