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initial version of pair style hybrid/molecular

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This commit is contained in:
Axel Kohlmeyer
2024-06-09 07:02:18 -04:00
parent 7ef9a93a75
commit 91b9308d4f
14 changed files with 103 additions and 44 deletions
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2
doc/src/Commands_pair.rst
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@ -26,6 +26,7 @@ OPT.
* :doc:`none <pair_none>`
* :doc:`zero <pair_zero>`
* :doc:`hybrid (k) <pair_hybrid>`
* :doc:`hybrid/molecular <pair_hybrid>`
* :doc:`hybrid/overlay (k) <pair_hybrid>`
* :doc:`hybrid/scaled <pair_hybrid>`
* :doc:`kim <pair_kim>`
@ -34,7 +35,6 @@ OPT.
*
*
*
*
* :doc:`adp (ko) <pair_adp>`
* :doc:`agni (o) <pair_agni>`
* :doc:`aip/water/2dm (t) <pair_aip_water_2dm>`

42
doc/src/pair_hybrid.rst
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@ -1,5 +1,6 @@
.. index:: pair_style hybrid
.. index:: pair_style hybrid/kk
.. index:: pair_style hybrid/molecular
.. index:: pair_style hybrid/overlay
.. index:: pair_style hybrid/overlay/kk
.. index:: pair_style hybrid/scaled
@ -9,6 +10,9 @@ pair_style hybrid command
Accelerator Variants: *hybrid/kk*
pair_style hybrid/molecular command
===================================
pair_style hybrid/overlay command
=================================
@ -23,6 +27,7 @@ Syntax
.. code-block:: LAMMPS
pair_style hybrid style1 args style2 args ...
pair_style hybrid/molecular factor1 style1 args factor2 style 2 args
pair_style hybrid/overlay style1 args style2 args ...
pair_style hybrid/scaled factor1 style1 args factor2 style 2 args ...
@ -47,6 +52,10 @@ Examples
pair_coeff * * tersoff Si.tersoff Si
pair_coeff * * sw Si.sw Si
pair_style hybrid/molecular lj/cut 2.5 lj/cut 2.5
pair_coeff * * lj/cut 1 1.0 1.0
pair_coeff * * lj/cut 2 1.5 1.0
variable one equal ramp(1.0,0.0)
variable two equal 1.0-v_one
pair_style hybrid/scaled v_one lj/cut 2.5 v_two morse 2.5
@ -56,17 +65,26 @@ Examples
Description
"""""""""""
The *hybrid*, *hybrid/overlay*, and *hybrid/scaled* styles enable the
use of multiple pair styles in one simulation. With the *hybrid* style,
exactly one pair style is assigned to each pair of atom types. With the
*hybrid/overlay* and *hybrid/scaled* styles, one or more pair styles can
be assigned to each pair of atom types. The assignment of pair styles
to type pairs is made via the :doc:`pair_coeff <pair_coeff>` command.
The major difference between the *hybrid/overlay* and *hybrid/scaled*
styles is that the *hybrid/scaled* adds a scale factor for each
sub-style contribution to forces, energies and stresses. Because of the
added complexity, the *hybrid/scaled* style has more overhead and thus
may be slower than *hybrid/overlay*.
The *hybrid*, *hybrid/overlay*, *hybrid/molecular*, and *hybrid/scaled*
styles enable the use of multiple pair styles in one simulation. With
the *hybrid* style, exactly one pair style is assigned to each pair of
atom types. With the *hybrid/overlay* and *hybrid/scaled* styles, one
or more pair styles can be assigned to each pair of atom types. With
the hybrid/molecular style, pair styles are assigned to either intra-
or inter-molecular interactions.
The assignment of pair styles to type pairs is made via the
:doc:`pair_coeff <pair_coeff>` command. The major difference between
the *hybrid/overlay* and *hybrid/scaled* styles is that the
*hybrid/scaled* adds a scale factor for each sub-style contribution to
forces, energies and stresses. Because of the added complexity, the
*hybrid/scaled* style has more overhead and thus may be slower than
*hybrid/overlay*.
The *hybrid/molecular* pair style accepts *only* two sub-styles: the
first is assigned to intra-molecular interactions (i.e. both atoms
have the same molecule ID), the second to inter-molecular interactions
(i.e. interacting atoms have different molecule IDs).
Here are two examples of hybrid simulations. The *hybrid* style could
be used for a simulation of a metal droplet on a LJ surface. The metal
@ -476,6 +494,8 @@ the same or else LAMMPS will generate an error.
Pair style *hybrid/scaled* currently only works for non-accelerated
pair styles and pair styles from the OPT package.
Pair style *hybrid/molecular* is not compatible with manybody potentials.
When using pair styles from the GPU package they must not be listed
multiple times. LAMMPS will detect this and abort.

1
doc/src/pair_style.rst
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@ -108,6 +108,7 @@ accelerated styles exist.
* :doc:`none <pair_none>` - turn off pairwise interactions
* :doc:`hybrid <pair_hybrid>` - multiple styles of pairwise interactions
* :doc:`hybrid/molecular <pair_hybrid>` - different pair styles for intra- and inter-molecular interactions
* :doc:`hybrid/overlay <pair_hybrid>` - multiple styles of superposed pairwise interactions
* :doc:`hybrid/scaled <pair_hybrid>` - multiple styles of scaled superposed pairwise interactions
* :doc:`zero <pair_zero>` - neighbor list but no interactions