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From: |
Axel Kohlmeyer <akohlmey@...24...> |

Date: |
Mon, 17 Jul 2017 17:11:06 -0400 |

On Mon, Jul 17, 2017 at 11:28 AM, Matthew Wander <mcfwander@...24...> wrote: > I apologize in advance for the vagueness of this query as I really have very > little idea what is happening. I am trying to error check my code against an > ice crystal for which I know the correct gradients/energy etc. (Attached) > For at least two of the 24 atoms the neighbor list appears to be incorrect. > I suspect it is actually something in the way I am querying the neighbor > list but really have no idea how, as every attempt was made to copy exactly > other pair styles. While the problem occurs twice it is most noticeable with > the last atom. When I compute the r distances of this atom to the rest in > its neighbor I get the following list: > > r = 8.405522 > > r = 5.660089 > > r = 5.568298 > > r = 6.483076 > > r = 5.120685 > > r = 8.242079 > > r = 8.753554 > > r = 8.404739 > > r = 9.464110 > > r = 4.829808 > > r = 4.662876 > > r = 4.010953 > > r = 8.245411 > > r = 7.475285 > > r = 6.222468 > > r = 5.602602 > > r = 4.763255 > > r = 4.423263 > > r = 4.205935 > > r = 3.664023 > > r = 3.874214 > > > Conspicuously absent are the two atoms of primary interest one at 0.97Å and > the other at either 1.59Å/1.75Å. when i visualize your data file, there are two atoms with no close neighbors. so it looks as if the neighbor lists are correct. axel. > > Any ideas would be appreciated. > thanks > matthew wander > > > > ------------------------------------------------------------------------------ > Check out the vibrant tech community on one of the world's most > engaging tech sites, Slashdot.org! http://sdm.link/slashdot > _______________________________________________ > lammps-users mailing list > lammps-users@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/lammps-users > -- Dr. Axel Kohlmeyer akohlmey@...24... http://goo.gl/1wk0 College of Science & Technology, Temple University, Philadelphia PA, USA International Centre for Theoretical Physics, Trieste. Italy.

**Attachment:
water-snap.jpg**

**References**:**[lammps-users] Problem with pair style interacting with neighbor list***From:*Matthew Wander <mcfwander@...24...>

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