LAMMPS WWW Site - LAMMPS Documentation - LAMMPS Mailing List Archives
Re: [lammps-users] Fwd: deposition region extends
[Date Prev][Date Next][Thread Prev][Thread Next][Date Index][Thread Index]

Re: [lammps-users] Fwd: deposition region extends


From: Axel Kohlmeyer <akohlmey@...24...>
Date: Sat, 30 Sep 2017 11:07:21 -0400



On Sat, Sep 30, 2017 at 5:03 AM, Digvijay Yadav <yadavdg3@...29....> wrote:

---------- Forwarded message ----------
From: Digvijay Yadav <yadavdg3@...24...>
Date: Thu, Sep 28, 2017 at 10:51 AM
Subject: deposition region extends
To: lammps-users@...396...sourceforge.net


Dear all,
 i am getting error deposition region extends out of box ,i am not able to fix it

​the error message already explains the problem.
you have defined a region to deposit atoms into, that is larger than your box.
this is not acceptable, since you cannot deposit atoms outside the box.

axel.​


 

some part of my script


units                   metal
boundary            p p p
atom_style          atomic

lattice                    custom 3.073 a1 0.5 0.86602540 0.0 a2 -0.5 0.86602540 0.0 &
                           a3 0.0 0.0 3.2714 basis 0.0 0.0 0.0 basis 0.0 0.0 0.1873 &
                           basis 0.0 0.333334 0.25 basis 0.0 0.333334 0.4375 &
                           basis 0.0 0.666667 0.5 basis 0.0 0.666667 0.6875 &
                           basis 0.0 0.333334 0.75 basis 0.0 0.333334 0.9375


region                     box block 0 10 0 10 0 10
create_box             2 box
create_atoms         2 box &
 i am using npt ensemble to increse temperature to 2400 k           
region                     substrate block INF INF INF INF 0.34 1.3
region                     freeze block INF INF INF INF 0.0  0.34
region                     empty block INF INF INF INF 1.3 INF
delete_atoms           region empty

 i am using npt ensemble to increse temperature to 2400 k   and then am unfixing npt 

group                      substrate region substrate
group                      freeze region freeze
fix                           2 freeze setforce 0.0 0.0 0.0
change_box            all boundary p p f


group                    depo type 1 2
region                   adatom block INF INF INF INF 9 10
fix                        60 depo nve
fix                        6 depo deposit 4000 2 500 43972 region adatom near 1.0 vz -21.0 -21.0 rate 0.003

is it problem with region adatom ?
also i have attached screen shot of error,


regards,
digvijay




------------------------------------------------------------------------------
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@...6297....sourceforge.net
https://lists.sourceforge.net/lists/listinfo/lammps-users




--
Dr. Axel Kohlmeyer  akohlmey@...12...24...  http://goo.gl/1wk0
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.