force output 1 frame per file

Noam Bernstein no... at bollweevil.gdbg.org
Fri Jun 24 04:05:29 CEST 2011


Hi all - I'm trying to use REFTRAJ mode with energy/force recalculation, and
I want my forces to be printed during the recalculation with each
configuration going
to a different file.  I expected that adding "COMMON_ITERATIONS_LEVELS 1"
to my PRINT section would do this, but it doesn't.  Is there any way to do it?

I currently use the section below.  Output is always PROJECT-frc-1.xyz.

      thanks,
      Noam

&MOTION
&PRINT
&FORCES
      FORMAT XMOL
      &EACH
         MD 1
      &END EACH
      COMMON_ITERATION_LEVELS 1
&END FORCES
&END PRINT
&END MOTION



More information about the CP2K-user mailing list