Negative values of distance point plane
Daniel_M
daniel... at eez.csic.es
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:
&SPAWNED_HILLS_POS
-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
&END SPAWNED_HILLS_POS
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.
Regards,
Daniel
** 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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