[CPMD-list] problem with path integrals restart

[Serge Ivanov]

  Dear Marek,

Few things concerning your inputs. Always try to remove keywords, that 
remain from other setups (like DEBROGLIE CENTROID in your optimization 
input), even if you think that they should be ignored. We already have 
seen cases where such "doing nothing" keywords led to very nasty and 
hard to figure problems. 

Second thing is the QUENCH BO that you are using - try without it. You 
already restart from wavefunction optimization results and thus you don't 
need it. I remember problems with QUENCH BO, some of them were solved, but 
I suspect that those patches will appear only in the coming CPMD release.

Last thing that I wanted to mention: did you ensure that your LATEST file 
contains the proper RESTART_P.1 (where P is the number of beads) ? 

WBR, Serge
 
> I know DIPOLE shouldn't apeare in PI calculation. My mistake.
> Calculation without DIPOLE produce the same problem.
> I put 2 replicas for fast check of the problem on varius machines and
> pseudos. This problem also occure with 8 replicas in 120K. I know it is
> small number but more replicas is to expensive for me. I'll try some short
> calculation with 32 replicas.
> 
>  > 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
> I'm sorry, I thought it will be easier to read. Now I know it was stupid.
> I attached inputs for replicas generation and dynamic. if I stop dynamic
> and then restart it this problem occures.
> > to narrow it down. what machine are you running on?
> > does the error happen in serial or in parallel?
> it happen in serial and in parallel. I chacked on several machines i was
> able and the problem happen.
> >
> > 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...
> I'm not familar with fortran, but I will try
> >
> > 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.
> ok, You're right.
> >
> > [...]
> > MN>
> > MN> Please help me.
> >
> > quid pro quo. you have to help us to help you.
> >
> Thank You very much for reply. I'm still trying to figure out what
> is wrong. I thought someone tell me what can this mean physically.
> 
> Many Thanks
>   marek
> > 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
> > 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.
> >
> 

_____________________________________________________________________
| Dr. Sergei Ivanov                  | Phone : ++49 (0)234-32 26751   |
| Lehrstuhl fuer Theoretische Chemie | Fax   : ++49 (0)234-32 14045   |
| Ruhr-Universitaet Bochum           | sergei.ivanov at theochem.rub.de  |
| D-44780 Bochum                     | http://www.theochem.rub.de/    |
|_____________________________________________________________________|