Negative values of distance point plane

Daniel_M daniel... at
Wed Apr 1 17:13:24 UTC 2009

Hello all,

I am doing a metadynamics run with two CV's, the first one is a
distance difference, and the second one is a distance form one atom to
the plane defined by another three atoms (distance_point_plane), and
in the restart file I get this:

            -4.2713988616046992E+00    1.7692731063313687E+00
            -4.2415320702304804E+00    1.6823099667946908E+00
            -4.1197722933904597E+00    1.6400825985199678E+00
            -4.0211331086844284E+00   -1.7636635945478967E+00
            -4.0887529234851119E+00   -1.8119253111270353E+00
            -4.3118373674780779E+00   -1.8777540223261953E+00
            -4.5038606867087800E+00   -1.9127672598968923E+00
            -4.5467464488708362E+00   -1.8940504927990562E+00
            -4.4478669666377524E+00   -1.8071942971411046E+00
            -4.2782329931276726E+00   -1.6799394839899713E+00
            -4.0599453872710356E+00   -1.5353354404292809E+00
            -3.7256739864976223E+00   -1.4408969228377622E+00
            -3.2889301466304106E+00    1.5168333233130824E+00
            -3.3312107263224515E+00    1.6300531470526305E+00
            -3.9632834279171361E+00    1.8350661975684184E+00
            -4.7936175752581018E+00    2.0804316415464172E+00
            -5.3922491308119431E+00    2.2976355912785600E+00
            -5.6080480550074885E+00    2.4572528448822148E+00
            -5.4284540537686894E+00    2.5602508049566670E+00
            -4.9798068411401930E+00    2.6085576679914477E+00
            -4.3567044485888404E+00    2.5994868107989220E+00
            -3.7234913325899757E+00   -2.3902310570173584E+00
            -3.3239883518412294E+00    2.5195888354088920E+00

As you can see, in the second column the distance_point_plane takes
positives and negatives values with no apparent reason (and I have
checked the trajectory and the system behaviour is correct), so I
suposse that "internally" cp2k is treating these values as positive
values, but I don't know if this may be indicative of some more
important bug. And, in any case, I think that this will lead to
serious problems when reconstructing the FES if somebody tries to do
that without taking a look at the restart file previously.



** I have been looking at the previous discussions and haven't found
anything about this. My apologies if this has been already discussed.

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