[CPMD-list] Energy components in PIMD

[Łukasz Walewski]

Dnia 2008-05-09, pią o godzinie 07:00 -0400, Axel Kohlmeyer pisze:
> On Fri, 9 May 2008, ukasz Walewski wrote:
> 
> LW> BTW there is a jump in the kinetic energy of the ions
> LW> (http://bioexploratorium.pl/ljw/cpmd/nvt/cont.nve/EKIONS.png) that is
> LW> incomprehensible for me. It appears in the point of the restart and it
> LW> seems to me that some aspect of the previous simulation was not
> LW> restarted properly. The input that generated the restart is here:
> 
> you deleted the VELOCITIES keyword from restart.

No, I did not! Take a look at the beginning of the file
http://bioexploratorium.pl/ljw/cpmd/nvt/cont.nve/4mdnve.inp - it reads:

&CPMD
  MOLECULAR DYNAMICS CP
  RESTART WAVEFUNCTION COORDINATES VELOCITIES NOSEE NOSEP ACCUMULATORS LATEST
  TIMESTEP
    4.0
  EMASS
    400.0
  MAXSTEP
    103353
  SUBTRACT COMVEL ROTVEL
    2500
  TRAJECTORY XYZ SAMPLE
    1
  ISOLATED MOLECULE
  CENTER MOLECULE
  STORE
    1000
&END

???

Cheers,
Lukasz