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


From: Ray Shan <rshan@...1795...>
Date: Sat, 30 Sep 2017 16:26:26 +0000

The deposition region can’t be INF - just change them to EDGE.

Ray


On Sep 30, 2017, at 02:03, Digvijay Yadav <yadavdg3@...24...> wrote:


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


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

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



<Screenshot from 2017-09-28 10-42-35.png>
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