[Pw_forum] A possible bug of pp.x

[Axel Kohlmeyer]

On Tue, 29 Apr 2008, ºúÊ÷¾ü Shu-jun Hu wrote:

SH> 
SH> Dear the developers:
SH> When i perform the post-processing calculation to obtain the charge and spin
SH> density, i found a possible bug. Since the node have a dual core processor, i
SH> sequentially started two pp jobs (plot_num = 0 and plot_num = 6) in less than 5
SH> seconds (charge density of plot_num = 0 is earlier). The running time is about 2
SH> minutes. However, the output data of charge and spin density are almost the same.
SH> Both are more likely the output of earlier job, although there are still some
SH> error data (the xcrysden image is ill). But when i run the later one until the
SH> earlier one has been finished, everything is OK.

dear shujun hu,

i assume that both pp.x inputs access the same "prefix" directory
and intermediate files. in that case you have to make sure that
the intermediate files (filplot) that pp.x writes have different 
names. if they don't you'll get a complete mixup and that would 
explain the phenomenon you are describing. this would actually be
a "shooting yourself in the foot" and thus not a bug. ;-)

cheers,
   axel.

SH>   The vesion of the code is 3.2.3 and the parallel compiled pp.x runs in serial
SH> model.
SH>                             
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SH>                                          Shujun Hu
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SH> 
SH> ------------------------------
SH> Shujun Hu                   e-mail:  hushujun at 163.com
SH> Shandong university         Phone:   +86/0531-88375097
SH> Jinan, Shandong Province, China, 250100
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SH> 

-- 
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Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
   Center for Molecular Modeling   --   University of Pennsylvania
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