[ESPResSo-users] question on restarting after crash

[Marcello Sega]

Dear all,

I'm currently lost with the problem below, maybe some of you have an
idea of what is going on....

In a cycle like this:

while { 1 } {
 kill_particle_motion
 kill_particle_forces
 save_positions
  if { [catch { integrate 20 } res ] } {
      invalidate_system
      kill_particle_motion
      kill_particle_forces
      load_positions
      integrate 0
  }
}

the [integrate 0] reports that forces are NaN (it's not the first
iteration in the while loop, the [ integrate 20 ] is successful for
some time before the crash)

Am I missing something? when I do [integrate 0], all positions,
velocities and forces should (I think) be the same as when the
integration was successful for the last time...

Any advice is greatly appreciated...

Kind Regards,

Marcello








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Institut für Computergestützte Biologische Chemie
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