[CPMD-list] bug in "shooting from a saddle" (SADDLE POINT keyeword in &ATOM section)

[Axel Kohlmeyer]

On Mon, 25 Sep 2006, Ata Roudgar wrote:

AT> Hi everbody,

ata,

please always state the version of CPMD you are using.

AT> I am doing Transition Path Sampling by CPMD. I think I have found a bug in 
AT> CPMD. 
AT> 
AT> Sobroutine setsys:
AT> VBOUND(4,NCOLVAR) is an external array but it has never been allocated
AT> so at the beginning of  setsys.F the following line has to be added, otherwise 
AT> the program will crash when the SADDLE  POINT keyword is used.
AT> 
AT> 
AT> CALL MEMORY(IP_VBOUND,4*NCOLVAR,'VBOUND')

vbound is allocated in meta_colvar_inp.F (at least in my
copy of the code).

can you please provide an input example (best as small as possible),
that reproduces the problem you are seeing, so we can check whether 
this is a bug that has been fixed or a new one.

thanks,
   axel.


AT> 
AT> Thanks for your time,
AT> Ata 
AT> _______________________________________________
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AT> CPMD-list at cpmd.org
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AT> 

-- 
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Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
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