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[lammps-users] Reg: compiling two data files in the script
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[lammps-users] Reg: compiling two data files in the script


From: ZEESHAN AHMED <pg201271008@...6800...>
Date: Wed, 18 Oct 2017 10:13:47 +0530


Dear All,
 I have created an alumina (AL2O3) spherical nanoparticle using lattice command whose other details like bonds and angles are there in its potential vashishta. Then I had created a data file containing water molecules with a void of the spherical nanoparticle. When I merged them to form a water alumina nanofluid, it showed me only two atom types (Maybe Al and O) rather than 4 atom types (Al, O, H and O'). Please see the small script attached which contains lattice command and read data command.

units metal
atom_style full
boundary p p p 



# Create atoms
lattice custom 1  a1  4.7589   0.0    0.0    &
                 a2 -2.37945   4.1213283   0.0    &
                 a3  0.0    0.0      12.990  &
basis 0.306 0.0 0.25    basis 0.0 0.306 0.25     basis 0.694 0.694  0.25   basis 0.694 0.0  0.75    basis 0.0  0.694  0.75     &
basis 0.306 0.306 0.75  basis 0.0 0.0 0.352      basis 0.0 0.0  0.648      basis 0.0 0.0  0.852     basis 0.0 0.0  0.148       &
basis 0.639 0.667 0.917 basis 0.333 0.973 0.917  basis 0.027 0.361 0.917   basis 0.027 0.667 0.417  basis 0.333 0.361 0.417    &
basis 0.639 0.973 0.417 basis 0.333 0.667 0.019  basis 0.333 0.667 0.315   basis 0.333 0.667 0.519  basis 0.333 0.667 0.815    &
basis 0.973 0.333 0.583 basis 0.667 0.639 0.583  basis 0.361 0.027 0.583   basis 0.361 0.333 0.083  basis 0.667 0.027 0.083    &
basis 0.973 0.639 0.083 basis 0.667 0.333 0.685  basis 0.667 0.333 0.981   basis 0.667 0.333 0.185  basis 0.667 0.333 0.481 


region mysphere sphere 0.0 0.0 0.0 10.0 units box
region sphere   sphere 0.0 0.0 0.0 20.0 units box 

create_box 2 sphere
create_atoms 1 region mysphere basis 1 2  basis 2 2  basis 3 2  basis 4 2  basis 5 2  basis 6 2  basis 7 1  basis 8 1  basis 9 1  basis 10 1 &
                    basis 11 2 basis 12 2 basis 13 2 basis 14 2 basis 15 2 basis 16 2 basis 17 1 basis 18 1 basis 19 1 basis 20 1 &
                    basis 21 2 basis 22 2 basis 23 2 basis 24 2 basis 25 2 basis 26 2 basis 27 1 basis 28 1 basis 29 1 basis 30 1 

read_data water.data add append
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--
Thanks and Regards
Zeeshan Ahmed
7791836997