[CPMD-list] memory problem

[Brandon Keith]

Hi,  I'm having a small memory problem.  Whenever I try to run a 50 
Rydberg cutoff, 198-atom run  on my 64 bit, 8 Gb Ram machine I get:


 INITIALIZATION TIME:                                1.10 SECONDS

  MEMORY| MEMORY REQUIRED:    280192852  WORDS


 PROGRAM STOPS IN SUBROUTINE MEMORY| TOO BIG VALUE
  999

This means it's using only 289 MB memory, right?  In my system memory 
manager it looks like it's using about a 1 Gb for a 40 Ryd cutoff run, 
which works (but is not accurate).  I can't imagine going to 50 Ryd uses 
up the other 6-7 Gb of Ram.  Any ideas if this is a cpmd max memory 
allocation problem or a mysterious hardware issue?
  Thanks,
    Brandon



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> ------------------------------------------------------------------------
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> Today's Topics:
>
>    1. question about Centroid-PIMD (qfzhang)
>   
>
> ------------------------------------------------------------------------
>
> Subject:
> [CPMD-list] question about Centroid-PIMD
> From:
> "qfzhang" <qfzhang at aphy.iphy.ac.cn>
> Date:
> Sun, 19 Aug 2007 13:14:08 GMT
> To:
> cpmd-list at cpmd.org
>
> To:
> cpmd-list at cpmd.org
>
>
> Hi,dear all!
>   I am doing some centroid-PIMD calculations now. I wonder how can I 
> get the
> vibrational spectrum using the data of trajectory of the atoms. I have 
> read
> some papers on CMD and the Fourier-transformed centroid 
> position-position time
> correlation function is often used and then times another term. But the
> velocity-velocity correlation function often use to get the spectrum 
> in common
> MD. And the centroids in CMD is a
> analogy to the atoms in common MD. So can I use it for vibrational 
> analysis?
> And how can I do that?
>      Best wishes
>                                              Qianfan Zhang
>                                               2007-08-17
> ------------------------------------------------------------------------
>
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