[CPMD-list] INFORM THE PROGRAMER ??

[Axel Kohlmeyer]

On Thu, 17 Nov 2005, John Kofi Dogbe wrote:

JD> Hi All,
JD> 

hi john,

JD>  ****************************************************************
JD> 
JD> 
JD>  PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA
JD>   NCPU     NGW     NHG  PLANES  GXRAYS  HXRAYS ORBITALS Z-PLANES
JD>      0  873773 9769781     216   13925   69609       5       1
JD>      1  873782 9770058     216   13924   69608       5       1
JD>   GORDER| PROGRAMING ERROR. INFORM THE PROGRAMER
JD> 
JD> 
JD>  PROGRAM STOPS IN SUBROUTINE GORDER| ERROR IN G-VEC ORDERING (NHG) [PROC=
JD> 0]
JD> p0_19348:  p4_error: : 999


this is a known problem. have a look at:
http://cpmd.org/pipermail/cpmd-list/2003-November/002901.html

JD> Earlier on, the job failed because it could allocated a certain number
JD> words of memory. I have 1G of memmory in each node (except for 1 with
JD> 512MB). Ok. Any ideas what is going on here?

you are using a very large box (108 a.u.) thus your memory 
consumption is very high. also some of g-space coefficients
are identical within the given numerical precision and thus 
comparisions in full optimization may not always be the same 
depending on whether both numbers are in register (with 80-bit 
precision) or read from the stack (with 64-bit precision and
implicit rounding).

regards,
     axel.

JD> 
JD> thank you.
JD> John.
JD> --
JD> **The first is not necessarily the Leader**
JD> 
JD> 	"If I have spoken evil, bear witness of the evil:
JD> 		but if well, why smitest thou me?"
JD> 				-- Jesus Christ (John, 18:23)
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JD> 

-- 
=======================================================================
Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
   Center for Molecular Modeling   --   University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
tel: 1-215-898-1582,  fax: 1-215-573-6233,  office-tel: 1-215-898-5425
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If you make something idiot-proof, the universe creates a better idiot.