more changes and some debugging on a test script

This commit is contained in:
Steve Plimpton
2022-05-04 15:28:50 -06:00
parent cc437c78a0
commit 6b47d6246b
3 changed files with 41 additions and 13 deletions

View File

@ -345,10 +345,37 @@ new particles into a dense system using the *overlap* keyword),
setting the *maxtry* keyword to a large value may result in this
command running for a long time.
Here is an example for the *random* style using these commands
.. code-block:: LAMMPS
units lj
dimension 2
region box block 0 50 0 50 -0.5 0.5
create_box 1 box
create_atoms 1 random 2000 13487 NULL overlap 1.0 maxtry 50
pair_style lj/cut 2.5
pair_coeff 1 1 1.0 1.0 2.5
to produce a system as shown in the image with 1520 particles (out of
2000 requested) that are moderately dense and which have no overlaps
sufficient to prevent the LJ pair_style from running properly (because
the overlap criterion = 1.0). The create_atoms command ran for 0.3 s
on a single CPU core.
.. image:: img/overlap.png
:scale: 50%
:align: center
.. raw:: html
Click on the image for a larger version.
The *units* keyword determines the meaning of the distance units used
to specify the coordinates of the one particle created by the *single*
style. A *box* value selects standard distance units as defined by
the :doc:`units <units>` command, e.g. Angstroms for units = real or
style, or the overlap distance *Doverlap* by the *overlap* keyword. A
*box* value selects standard distance units as defined by the
:doc:`units <units>` command, e.g. Angstroms for units = real or
metal. A *lattice* value means the distance units are in lattice
spacings.

BIN
doc/src/img/overlap.png Normal file

Binary file not shown.

After

Width:  |  Height:  |  Size: 572 KiB