[CPMD-list] problem with path integrals restart

[Axel Kohlmeyer]

On Wed, 2 Apr 2008, Marek Naryniecki wrote:

MN> Dear All

dear marek,

MN> ***************************************************************
MN>  *                    CHARACTERISTIC RADII                     *
MN>  ***************************************************************
MN>    SPECIES  R OF GYRATION  FREE PARTICLE  (IN ANGSTROM)
MN>    1   P    0.06799       Infinity
MN>    2   O    0.05446       Infinity
MN>    3   K    0.08015       Infinity
MN>    4   H    0.12800       Infinity

looks like a division by zero somewhere.

[...]

MN> what is the reason of that? After that calculations go on and average
MN> values for bonds seems to be good.
MN> I looked into cpmd code but without  succes.

you're neither giving enough information to reproduce
that run somewhere else (full input!) nor enough details
to narrow it down. what machine are you running on?
does the error happen in serial or in parallel?

looking at the code itself may not be enough. 
compile cpmd with debug info, find the code
where the properties from above are computed,
set a breakpoint and try to figure out where the
denormalized numbers are coming from...

MN>     100.0
MN>  &END
MN> ..
MN> &PIMD
MN>    TROTTER DIMENSION

it has become a very bad habit on this list lately to 
exclude vital information from inputs posted. if you
don't make it easy to reproduce your problem, you'll
have to solve it by yourself. 

[...]
MN> 
MN> Please help me.

quid pro quo. you have to help us to help you.

cheers,
   axel.

MN> 
MN> Best Regards,
MN> 
MN> 
MN> Marek Naryniecki
MN> Wydzial Chemii
MN> Uniwersytet Wroclawski
MN> 
MN> 
MN> 
MN> _______________________________________________
MN> CPMD-list mailing list
MN> CPMD-list at cpmd.org
MN> http://cpmd.org/mailman/listinfo/cpmd-list
MN> 

-- 
=======================================================================
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
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