[CPMD-list] problem with path integrals restart

[Axel Kohlmeyer]

On Fri, 4 Apr 2008, Serge Ivanov wrote:

hi serge!

SI>    Dear Axel,
SI> 
SI> > is not defined. if just you put a TEMPERATURE statement into
SI>  Temperature statement was set in the input file provided.

if you get Infinity and NaN _with_ TEMPERATURE being set, it
is a compiler bug. with a correct compile you _have_ to make
sure that TEMPW is set to something reasonable or find an alternate
source for that info. that is what i'm after. 

SI> > the &CPMD section, even though it will be ignored when restarting
SI>  It won't be really ignored. PI needs temperature to determine the force  
SI>  constant for springs. If one won't set it then CPMD will likely simulate 
SI>  unconnected classical systems.

ok. thanks. so i better insert a CALL STOPGM() when TEMPW is 0.0 
and have a controlled abort with an error message instead
of continuing uncontrolled leading to bogus results.

cheers,
   axel.

-- 
=======================================================================
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
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.