Weird forces

Kyle kyle... at gmail.com
Tue Mar 2 19:27:16 UTC 2010


Dear experts,

I'm a new user of cp2k and I'm trying to learn to use it starting from
regtests.  When I modified a regtest and printed out the forces, they
look weird to me.
The system has 2 water molecules:  1 QM and 1 MM.  These two molecules
are on the same plane (y coordinates are 0).  I've turned off
periodicity so that there shouldn't be any forces on y direction, but
in the output, I see forces like this:

       6
 FORCES| (a.u.)
  O         2.3480705473       -0.1758649026       -0.8433977677
  H         0.0546465145        0.2126359382       -0.2627404736
  H        -2.3771471785       -0.0367742437        1.1356514635
  O         0.0034510142       -0.0004321212        0.0104995913
  H        -0.0506123656        0.0004871507       -0.0429205567
  H         0.0215013774        0.0001120302        0.0032855353

Is it wrong?  I've tried exactly the same calculation using an early
executable (from 2008) and got this:

       6
 FORCES| (a.u.)
  O        -0.0273598561        0.0000000005       -0.0192903618
  H         0.0055371483        0.0000000000        0.0300428993
  H         0.0252415166        0.0000000000       -0.0056232623
  O        -0.0109790737        0.0000000000       -0.0187158940
  H        -0.0232318220        0.0000000000        0.0038225881
  H         0.0307346315        0.0000000000        0.0099562861

These forces make much more sense to me, but why is there
inconsistency between the two versions? I've uploaded input files in
2H2O.tgz.

Thanks a lot in advance,

Yours,
Kyle



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