[CPMD-list] Energy discontinuity on restart

[Eduard Schreiner]

Hey Dave,
 to me it looks like this effect is due to not restarting electronic thermostats.
The energy jump is not only in EHAM but also in ECLASSIC, which among other terms 
also contains the energy of the electronic thermostats.

Do you have an output, where you restart NOSEE?


eddi


On Wednesday 01 November 2006 16:49, Dave Sherman wrote:
> Attached are two successive output files (the input for each was the  
> same..).  I hope the files are not too big. I always mv RESTART.1 to  
> RESTART before starting up.
> Actually, between these, the energy change is even worse.  The thing  
> is, the physical results are just fine (bond lengths, the complexes  
> that form etc.).  I might very well be confused about the NOSEE  
> issue.  These were done using version 3.9.2 running on a linux  
> cluster with configuration PC-PGI-MPI.
> 
> Many thanks for your help!
> 
> On 1 Nov 2006, at 14:22, Ari P Seitsonen wrote:
> 
> >
> > Dear Dave,
> >
> >   0.07 Ha is a lot - could you please provide us with at least the  
> > input (you can leave out the atomic positions if you want) and if  
> > possible, the output files before and after the restart. Then it  
> > would be easier to guess what could have gone wrong; are you sure  
> > that you didn't change anything "crucial" in the input file between  
> > the two runs?
> >
> >     Greetings from Paris,
> >
> >        apsi
> >
> > -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=- 
> > =*=-=*=-=*=-
> >   Ari P Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
> >   CNRS & IMPMC, Université Pierre et Marie Curie
> >   Tel: +33-1-4427 7542, Fax: +33-1-4427 3785, GSM: +33-6-6736 3820
> >
> > On Wed, 1 Nov 2006, Dave Sherman wrote:
> >
> >> Dear all,
> >>
> >> When I restart a CPMD run, I have a large (0.07 Hartrees)  
> >> discontinuity in EHAM and ECLASSIC (but not in EKS),  I am using
> >>
> >> RESTART WAVEFUNCTION COORDINATES VELOCITIES NOSEP  ACCUMULATORS
> >>
> >> what am I doing wrong?  Including NOSEE didn't seem to matter.
> >>
> >>
> >> Dave Sherman
> >> _______________________________________________
> >> CPMD-list mailing list
> >> CPMD-list at cpmd.org
> >> http://cpmd.org/mailman/listinfo/cpmd-list
> 
> David M. Sherman
> Professor of Geochemistry
> Department of Earth Sciences
> University of Bristol
> Bristol BS8 1RJ UNITED KINGDOM
> Phone: 44-(0)117-954-5446
> http://mineral.gly.bris.ac.uk
> 
> 

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Eduard Schreiner                     e-mail: eduard.schreiner at theochem.rub.de
Lehrstuhl fuer Theoretische Chemie          Phone: ++49 (0)234/32-22121
Ruhr-Universitaet Bochum - NC 03/52         Fax:   ++49 (0)234/32-14045
D-44780 Bochum                              http://www.theochem.rub.de
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