|From:||Stephan Grein <stephan.grein@...5733...>|
|Date:||Sat, 2 Sep 2017 01:44:54 +0200|
Dear Axel, thanks, this sounds good. What I'm not understanding so far is, that I thought by using something like double *coords = (double*)lammps_extract_variable(lmp,"MYCOORDS","MYGRP"); 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: x=7199496020021154586587594... Is this to be expected without using the selector? Thanks in advance. Best regards, Stephan Am 02/09/17 um 01:36 schrieb Axel Kohlmeyer: > > > On Fri, Sep 1, 2017 at 7:14 PM, Stephan Grein > <stephan.grein@...5733... > <mailto:stephan.grein@...5733...>> wrote: > > 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. > > axel. > > > > > Best regards, > Stephan > > > > -- > Dr. Axel Kohlmeyer akohlmey@...24... <mailto:akohlmey@...24...> > http://goo.gl/1wk0 > College of Science & Technology, Temple University, Philadelphia PA, USA > International Centre for Theoretical Physics, Trieste. Italy.
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