|From:||Axel Kohlmeyer <akohlmey@...24...>|
|Date:||Sat, 2 Sep 2017 10:17:59 -0400|
thanks, this sounds good.
What I'm not understanding so far is,
that I thought by using something like
double *coords = (double*)lammps_extract_
I would get only the coordinates for the atoms in MYGRP
and thus would not have to use gmask as selector?
A last question (hopefully) concerning this:
If I run that code now with MPI (more than one proc),
I get some garbage output, like:
Is this to be expected without using the selector?
Thanks in advance.
Am 02/09/17 um 01:36 schrieb Axel Kohlmeyer:
> On Fri, Sep 1, 2017 at 7:14 PM, Stephan Grein
> Dear Axel,
> thanks for your excellent help!
> I used gatoms in the for loop, not natoms.
> Now the question is, how could I get only
> the x coord of the three atoms in the group
> without checking for inequality with 0.0?
> you could pull in another atom style variable that contains the output
> of gmask(GROUP), which is 1 for group members and 0 for other atoms,
> and then use this variable as selector.
> Best regards,
> Dr. Axel Kohlmeyer akohlmey@...24... <mailto:akohlmey@...24...>
> College of Science & Technology, Temple University, Philadelphia PA, USA
> International Centre for Theoretical Physics, Trieste. Italy.