Merge branch 'master' into collected-small-changes
This commit is contained in:
Axel Kohlmeyer
@ -26,6 +26,7 @@ OPT.
|
|||||||
* :doc:`zero <pair_zero>`
|
* :doc:`zero <pair_zero>`
|
||||||
* :doc:`hybrid (k) <pair_hybrid>`
|
* :doc:`hybrid (k) <pair_hybrid>`
|
||||||
* :doc:`hybrid/overlay (k) <pair_hybrid>`
|
* :doc:`hybrid/overlay (k) <pair_hybrid>`
|
||||||
|
* :doc:`hybrid/scaled <pair_hybrid>`
|
||||||
* :doc:`kim <pair_kim>`
|
* :doc:`kim <pair_kim>`
|
||||||
* :doc:`list <pair_list>`
|
* :doc:`list <pair_list>`
|
||||||
*
|
*
|
||||||
@ -33,7 +34,6 @@ OPT.
|
|||||||
*
|
*
|
||||||
*
|
*
|
||||||
*
|
*
|
||||||
*
|
|
||||||
* :doc:`adp (o) <pair_adp>`
|
* :doc:`adp (o) <pair_adp>`
|
||||||
* :doc:`agni (o) <pair_agni>`
|
* :doc:`agni (o) <pair_agni>`
|
||||||
* :doc:`airebo (io) <pair_airebo>`
|
* :doc:`airebo (io) <pair_airebo>`
|
||||||
@ -69,6 +69,7 @@ OPT.
|
|||||||
* :doc:`comb3 <pair_comb>`
|
* :doc:`comb3 <pair_comb>`
|
||||||
* :doc:`cosine/squared <pair_cosine_squared>`
|
* :doc:`cosine/squared <pair_cosine_squared>`
|
||||||
* :doc:`coul/cut (gko) <pair_coul>`
|
* :doc:`coul/cut (gko) <pair_coul>`
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||||||
|
* :doc:`coul/cut/global (o) <pair_coul>`
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||||||
* :doc:`coul/cut/soft (o) <pair_fep_soft>`
|
* :doc:`coul/cut/soft (o) <pair_fep_soft>`
|
||||||
* :doc:`coul/debye (gko) <pair_coul>`
|
* :doc:`coul/debye (gko) <pair_coul>`
|
||||||
* :doc:`coul/diel (o) <pair_coul_diel>`
|
* :doc:`coul/diel (o) <pair_coul_diel>`
|
||||||
|
|||||||
@ -10,6 +10,8 @@
|
|||||||
.. index:: pair_style coul/dsf/gpu
|
.. index:: pair_style coul/dsf/gpu
|
||||||
.. index:: pair_style coul/dsf/kk
|
.. index:: pair_style coul/dsf/kk
|
||||||
.. index:: pair_style coul/dsf/omp
|
.. index:: pair_style coul/dsf/omp
|
||||||
|
.. index:: pair_style coul/cut/global
|
||||||
|
.. index:: pair_style coul/cut/global/omp
|
||||||
.. index:: pair_style coul/long
|
.. index:: pair_style coul/long
|
||||||
.. index:: pair_style coul/long/omp
|
.. index:: pair_style coul/long/omp
|
||||||
.. index:: pair_style coul/long/kk
|
.. index:: pair_style coul/long/kk
|
||||||
@ -40,6 +42,11 @@ pair_style coul/dsf command
|
|||||||
|
|
||||||
Accelerator Variants: *coul/dsf/gpu*, *coul/dsf/kk*, *coul/dsf/omp*
|
Accelerator Variants: *coul/dsf/gpu*, *coul/dsf/kk*, *coul/dsf/omp*
|
||||||
|
|
||||||
|
pair_style coul/cut/global command
|
||||||
|
==================================
|
||||||
|
|
||||||
|
Accelerator Variants: *coul/cut/omp*
|
||||||
|
|
||||||
pair_style coul/long command
|
pair_style coul/long command
|
||||||
============================
|
============================
|
||||||
|
|
||||||
@ -76,8 +83,8 @@ Syntax
|
|||||||
pair_style coul/cut cutoff
|
pair_style coul/cut cutoff
|
||||||
pair_style coul/debye kappa cutoff
|
pair_style coul/debye kappa cutoff
|
||||||
pair_style coul/dsf alpha cutoff
|
pair_style coul/dsf alpha cutoff
|
||||||
|
pair_style coul/cut/global cutoff
|
||||||
pair_style coul/long cutoff
|
pair_style coul/long cutoff
|
||||||
pair_style coul/long/gpu cutoff
|
|
||||||
pair_style coul/wolf alpha cutoff
|
pair_style coul/wolf alpha cutoff
|
||||||
pair_style coul/streitz cutoff keyword alpha
|
pair_style coul/streitz cutoff keyword alpha
|
||||||
pair_style tip4p/cut otype htype btype atype qdist cutoff
|
pair_style tip4p/cut otype htype btype atype qdist cutoff
|
||||||
@ -245,6 +252,11 @@ Streitz-Mintmire parameterization for the material being modeled.
|
|||||||
|
|
||||||
----------
|
----------
|
||||||
|
|
||||||
|
Pair style *coul/cut/global* computes the same Coulombic interactions
|
||||||
|
as style *coul/cut* except that it allows only a single global cutoff
|
||||||
|
and thus makes it compatible for use in combination with long-range
|
||||||
|
coulomb styles in :doc:`hybrid pair styles <pair_hybrid>`.
|
||||||
|
|
||||||
Styles *coul/long* and *coul/msm* compute the same Coulombic
|
Styles *coul/long* and *coul/msm* compute the same Coulombic
|
||||||
interactions as style *coul/cut* except that an additional damping
|
interactions as style *coul/cut* except that an additional damping
|
||||||
factor is applied so it can be used in conjunction with the
|
factor is applied so it can be used in conjunction with the
|
||||||
|
|||||||
@ -2,6 +2,7 @@
|
|||||||
.. index:: pair_style hybrid/kk
|
.. index:: pair_style hybrid/kk
|
||||||
.. index:: pair_style hybrid/overlay
|
.. index:: pair_style hybrid/overlay
|
||||||
.. index:: pair_style hybrid/overlay/kk
|
.. index:: pair_style hybrid/overlay/kk
|
||||||
|
.. index:: pair_style hybrid/scaled
|
||||||
|
|
||||||
pair_style hybrid command
|
pair_style hybrid command
|
||||||
=========================
|
=========================
|
||||||
@ -13,6 +14,9 @@ pair_style hybrid/overlay command
|
|||||||
|
|
||||||
Accelerator Variants: *hybrid/overlay/kk*
|
Accelerator Variants: *hybrid/overlay/kk*
|
||||||
|
|
||||||
|
pair_style hybrid/scaled command
|
||||||
|
==================================
|
||||||
|
|
||||||
Syntax
|
Syntax
|
||||||
""""""
|
""""""
|
||||||
|
|
||||||
@ -20,8 +24,10 @@ Syntax
|
|||||||
|
|
||||||
pair_style hybrid style1 args style2 args ...
|
pair_style hybrid style1 args style2 args ...
|
||||||
pair_style hybrid/overlay style1 args style2 args ...
|
pair_style hybrid/overlay style1 args style2 args ...
|
||||||
|
pair_style hybrid/scaled factor1 style1 args factor2 style 2 args ...
|
||||||
|
|
||||||
* style1,style2 = list of one or more pair styles and their arguments
|
* style1,style2 = list of one or more pair styles and their arguments
|
||||||
|
* factor1,factor2 = scale factors for pair styles, may be a variable
|
||||||
|
|
||||||
Examples
|
Examples
|
||||||
""""""""
|
""""""""
|
||||||
@ -37,47 +43,73 @@ Examples
|
|||||||
pair_coeff * * lj/cut 1.0 1.0
|
pair_coeff * * lj/cut 1.0 1.0
|
||||||
pair_coeff * * coul/long
|
pair_coeff * * coul/long
|
||||||
|
|
||||||
|
pair_style hybrid/scaled 0.5 tersoff 0.5 sw
|
||||||
|
pair_coeff * * tersoff Si.tersoff Si
|
||||||
|
pair_coeff * * sw Si.sw Si
|
||||||
|
|
||||||
|
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
|
||||||
|
pair_coeff 1 1 lj/cut 1.0 1.0 2.5
|
||||||
|
pair_coeff 1 1 morse 1.0 1.0 1.0 2.5
|
||||||
|
|
||||||
Description
|
Description
|
||||||
"""""""""""
|
"""""""""""
|
||||||
|
|
||||||
The *hybrid* and *hybrid/overlay* styles enable the use of multiple
|
The *hybrid*, *hybrid/overlay*, and *hybrid/scaled* styles enable the
|
||||||
pair styles in one simulation. With the *hybrid* style, exactly one
|
use of multiple pair styles in one simulation. With the *hybrid* style,
|
||||||
pair style is assigned to each pair of atom types. With the
|
exactly one pair style is assigned to each pair of atom types. With the
|
||||||
*hybrid/overlay* style, one or more pair styles can be assigned to
|
*hybrid/overlay* and *hybrid/scaled* styles, one or more pair styles can
|
||||||
each pair of atom types. The assignment of pair styles to type pairs
|
be assigned to each pair of atom types. The assignment of pair styles
|
||||||
is made via the :doc:`pair_coeff <pair_coeff>` command.
|
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*.
|
||||||
|
|
||||||
Here are two examples of hybrid simulations. The *hybrid* style could
|
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
|
be used for a simulation of a metal droplet on a LJ surface. The metal
|
||||||
metal atoms interact with each other via an *eam* potential, the
|
atoms interact with each other via an *eam* potential, the surface atoms
|
||||||
surface atoms interact with each other via a *lj/cut* potential, and
|
interact with each other via a *lj/cut* potential, and the metal/surface
|
||||||
the metal/surface interaction is also computed via a *lj/cut*
|
interaction is also computed via a *lj/cut* potential. The
|
||||||
potential. The *hybrid/overlay* style could be used as in the second
|
*hybrid/overlay* style could be used as in the second example above,
|
||||||
example above, where multiple potentials are superposed in an additive
|
where multiple potentials are superposed in an additive fashion to
|
||||||
fashion to compute the interaction between atoms. In this example,
|
compute the interaction between atoms. In this example, using *lj/cut*
|
||||||
using *lj/cut* and *coul/long* together gives the same result as if
|
and *coul/long* together gives the same result as if the
|
||||||
the *lj/cut/coul/long* potential were used by itself. In this case,
|
*lj/cut/coul/long* potential were used by itself. In this case, it
|
||||||
it would be more efficient to use the single combined potential, but
|
would be more efficient to use the single combined potential, but in
|
||||||
in general any combination of pair potentials can be used together in
|
general any combination of pair potentials can be used together in to
|
||||||
to produce an interaction that is not encoded in any single pair_style
|
produce an interaction that is not encoded in any single pair_style
|
||||||
file, e.g. adding Coulombic forces between granular particles.
|
file, e.g. adding Coulombic forces between granular particles.
|
||||||
|
|
||||||
|
If the *hybrid/scaled* style is used instead of *hybrid/overlay*\ ,
|
||||||
|
contributions from sub-styles are weighted by their scale factors, which
|
||||||
|
may be fractional or even negative. Furthermore the scale factors may
|
||||||
|
be variables that may change during a simulation. This enables
|
||||||
|
switching smoothly between two different pair styles or two different
|
||||||
|
parameter sets during a run.
|
||||||
|
|
||||||
All pair styles that will be used are listed as "sub-styles" following
|
All pair styles that will be used are listed as "sub-styles" following
|
||||||
the *hybrid* or *hybrid/overlay* keyword, in any order. Each
|
the *hybrid* or *hybrid/overlay* keyword, in any order. In case of the
|
||||||
sub-style's name is followed by its usual arguments, as illustrated in
|
*hybrid/scaled* pair style, each sub-style is prefixed with a scale
|
||||||
the example above. See the doc pages of individual pair styles for a
|
factor. The scale factor is either a floating point number or an equal
|
||||||
listing and explanation of the appropriate arguments.
|
style (or equivalent) variable. Each sub-style's name is followed by
|
||||||
|
its usual arguments, as illustrated in the examples above. See the doc
|
||||||
|
pages of the individual pair styles for a listing and explanation of the
|
||||||
|
appropriate arguments for them.
|
||||||
|
|
||||||
Note that an individual pair style can be used multiple times as a
|
Note that an individual pair style can be used multiple times as a
|
||||||
sub-style. For efficiency this should only be done if your model
|
sub-style. For efficiency reasons this should only be done if your
|
||||||
requires it. E.g. if you have different regions of Si and C atoms and
|
model requires it. E.g. if you have different regions of Si and C atoms
|
||||||
wish to use a Tersoff potential for pure Si for one set of atoms, and
|
and wish to use a Tersoff potential for pure Si for one set of atoms,
|
||||||
a Tersoff potential for pure C for the other set (presumably with some
|
and a Tersoff potential for pure C for the other set (presumably with
|
||||||
third potential for Si-C interactions), then the sub-style *tersoff*
|
some third potential for Si-C interactions), then the sub-style
|
||||||
could be listed twice. But if you just want to use a Lennard-Jones or
|
*tersoff* could be listed twice. But if you just want to use a
|
||||||
other pairwise potential for several different atom type pairs in your
|
Lennard-Jones or other pairwise potential for several different atom
|
||||||
model, then you should just list the sub-style once and use the
|
type pairs in your model, then you should just list the sub-style once
|
||||||
pair_coeff command to assign parameters for the different type pairs.
|
and use the pair_coeff command to assign parameters for the different
|
||||||
|
type pairs.
|
||||||
|
|
||||||
.. note::
|
.. note::
|
||||||
|
|
||||||
@ -143,16 +175,16 @@ one sub-style. Just as with a simulation using a single pair style,
|
|||||||
if you specify the same atom type pair in a second pair_coeff command,
|
if you specify the same atom type pair in a second pair_coeff command,
|
||||||
the previous assignment will be overwritten.
|
the previous assignment will be overwritten.
|
||||||
|
|
||||||
For the *hybrid/overlay* style, each atom type pair I,J can be
|
For the *hybrid/overlay* and *hybrid/scaled* styles, each atom type pair
|
||||||
assigned to one or more sub-styles. If you specify the same atom type
|
I,J can be assigned to one or more sub-styles. If you specify the same
|
||||||
pair in a second pair_coeff command with a new sub-style, then the
|
atom type pair in a second pair_coeff command with a new sub-style, then
|
||||||
second sub-style is added to the list of potentials that will be
|
the second sub-style is added to the list of potentials that will be
|
||||||
calculated for two interacting atoms of those types. If you specify
|
calculated for two interacting atoms of those types. If you specify the
|
||||||
the same atom type pair in a second pair_coeff command with a
|
same atom type pair in a second pair_coeff command with a sub-style that
|
||||||
sub-style that has already been defined for that pair of atoms, then
|
has already been defined for that pair of atoms, then the new pair
|
||||||
the new pair coefficients simply override the previous ones, as in the
|
coefficients simply override the previous ones, as in the normal usage
|
||||||
normal usage of the pair_coeff command. E.g. these two sets of
|
of the pair_coeff command. E.g. these two sets of commands are the
|
||||||
commands are the same:
|
same:
|
||||||
|
|
||||||
.. code-block:: LAMMPS
|
.. code-block:: LAMMPS
|
||||||
|
|
||||||
@ -166,42 +198,43 @@ commands are the same:
|
|||||||
|
|
||||||
Coefficients must be defined for each pair of atoms types via the
|
Coefficients must be defined for each pair of atoms types via the
|
||||||
:doc:`pair_coeff <pair_coeff>` command as described above, or in the
|
:doc:`pair_coeff <pair_coeff>` command as described above, or in the
|
||||||
data file or restart files read by the :doc:`read_data <read_data>` or
|
data file read by the :doc:`read_data <read_data>` commands, or by
|
||||||
:doc:`read_restart <read_restart>` commands, or by mixing as described
|
mixing as described below.
|
||||||
below.
|
|
||||||
|
|
||||||
For both the *hybrid* and *hybrid/overlay* styles, every atom type
|
For all of the *hybrid*, *hybrid/overlay*, and *hybrid/scaled* styles,
|
||||||
pair I,J (where I <= J) must be assigned to at least one sub-style via
|
every atom type pair I,J (where I <= J) must be assigned to at least one
|
||||||
the :doc:`pair_coeff <pair_coeff>` command as in the examples above, or
|
sub-style via the :doc:`pair_coeff <pair_coeff>` command as in the
|
||||||
in the data file read by the :doc:`read_data <read_data>`, or by mixing
|
examples above, or in the data file read by the :doc:`read_data
|
||||||
as described below.
|
<read_data>`, or by mixing as described below. Also all sub-styles
|
||||||
|
must be used at least once in a :doc:`pair_coeff <pair_coeff>` command.
|
||||||
|
|
||||||
If you want there to be no interactions between a particular pair of
|
If you want there to be no interactions between a particular pair of
|
||||||
atom types, you have 3 choices. You can assign the type pair to some
|
atom types, you have 3 choices. You can assign the type pair to some
|
||||||
sub-style and use the :doc:`neigh_modify exclude type <neigh_modify>`
|
sub-style and use the :doc:`neigh_modify exclude type <neigh_modify>`
|
||||||
command. You can assign it to some sub-style and set the coefficients
|
command. You can assign it to some sub-style and set the coefficients
|
||||||
so that there is effectively no interaction (e.g. epsilon = 0.0 in a
|
so that there is effectively no interaction (e.g. epsilon = 0.0 in a LJ
|
||||||
LJ potential). Or, for *hybrid* and *hybrid/overlay* simulations, you
|
potential). Or, for *hybrid*, *hybrid/overlay*, or *hybrid/scaled*
|
||||||
can use this form of the pair_coeff command in your input script:
|
simulations, you can use this form of the pair_coeff command in your
|
||||||
|
input script:
|
||||||
|
|
||||||
.. code-block:: LAMMPS
|
.. code-block:: LAMMPS
|
||||||
|
|
||||||
pair_coeff 2 3 none
|
pair_coeff 2 3 none
|
||||||
|
|
||||||
or this form in the "Pair Coeffs" section of the data file:
|
or this form in the "Pair Coeffs" section of the data file:
|
||||||
|
|
||||||
.. parsed-literal::
|
.. parsed-literal::
|
||||||
|
|
||||||
3 none
|
3 none
|
||||||
|
|
||||||
If an assignment to *none* is made in a simulation with the
|
If an assignment to *none* is made in a simulation with the
|
||||||
*hybrid/overlay* pair style, it wipes out all previous assignments of
|
*hybrid/overlay* or *hybrid/scaled* pair style, it wipes out all
|
||||||
that atom type pair to sub-styles.
|
previous assignments of that pair of atom types to sub-styles.
|
||||||
|
|
||||||
Note that you may need to use an :doc:`atom_style <atom_style>` hybrid
|
Note that you may need to use an :doc:`atom_style <atom_style>` hybrid
|
||||||
command in your input script, if atoms in the simulation will need
|
command in your input script, if atoms in the simulation will need
|
||||||
attributes from several atom styles, due to using multiple pair
|
attributes from several atom styles, due to using multiple pair
|
||||||
potentials.
|
styles with different requirements.
|
||||||
|
|
||||||
----------
|
----------
|
||||||
|
|
||||||
@ -210,8 +243,9 @@ for applying weightings that change the strength of pairwise
|
|||||||
interactions between pairs of atoms that are also 1-2, 1-3, and 1-4
|
interactions between pairs of atoms that are also 1-2, 1-3, and 1-4
|
||||||
neighbors in the molecular bond topology, as normally set by the
|
neighbors in the molecular bond topology, as normally set by the
|
||||||
:doc:`special_bonds <special_bonds>` command. Different weights can be
|
:doc:`special_bonds <special_bonds>` command. Different weights can be
|
||||||
assigned to different pair hybrid sub-styles via the :doc:`pair_modify special <pair_modify>` command. This allows multiple force fields
|
assigned to different pair hybrid sub-styles via the :doc:`pair_modify
|
||||||
to be used in a model of a hybrid system, however, there is no consistent
|
special <pair_modify>` command. This allows multiple force fields to be
|
||||||
|
used in a model of a hybrid system, however, there is no consistent
|
||||||
approach to determine parameters automatically for the interactions
|
approach to determine parameters automatically for the interactions
|
||||||
between the two force fields, this is only recommended when particles
|
between the two force fields, this is only recommended when particles
|
||||||
described by the different force fields do not mix.
|
described by the different force fields do not mix.
|
||||||
@ -260,7 +294,10 @@ the specific syntax, requirements and restrictions.
|
|||||||
----------
|
----------
|
||||||
|
|
||||||
The potential energy contribution to the overall system due to an
|
The potential energy contribution to the overall system due to an
|
||||||
individual sub-style can be accessed and output via the :doc:`compute pair <compute_pair>` command.
|
individual sub-style can be accessed and output via the :doc:`compute
|
||||||
|
pair <compute_pair>` command. Note that in the case of pair style
|
||||||
|
*hybrid/scaled* this is the **unscaled** potential energy of the
|
||||||
|
selected sub-style.
|
||||||
|
|
||||||
----------
|
----------
|
||||||
|
|
||||||
@ -282,28 +319,27 @@ Pair_style hybrid allows interactions between type pairs 2-2, 1-2,
|
|||||||
could even add a second interaction for 1-1 to be computed by another
|
could even add a second interaction for 1-1 to be computed by another
|
||||||
pair style, assuming pair_style hybrid/overlay is used.
|
pair style, assuming pair_style hybrid/overlay is used.
|
||||||
|
|
||||||
But you should not, as a general rule, attempt to exclude the
|
But you should not, as a general rule, attempt to exclude the many-body
|
||||||
many-body interactions for some subset of the type pairs within the
|
interactions for some subset of the type pairs within the set of 1,3,4
|
||||||
set of 1,3,4 interactions, e.g. exclude 1-1 or 1-3 interactions. That
|
interactions, e.g. exclude 1-1 or 1-3 interactions. That is not
|
||||||
is not conceptually well-defined for many-body interactions, since the
|
conceptually well-defined for many-body interactions, since the
|
||||||
potential will typically calculate energies and foces for small groups
|
potential will typically calculate energies and foces for small groups
|
||||||
of atoms, e.g. 3 or 4 atoms, using the neighbor lists of the atoms to
|
of atoms, e.g. 3 or 4 atoms, using the neighbor lists of the atoms to
|
||||||
find the additional atoms in the group. It is typically non-physical
|
find the additional atoms in the group.
|
||||||
to think of excluding an interaction between a particular pair of
|
|
||||||
atoms when the potential computes 3-body or 4-body interactions.
|
|
||||||
|
|
||||||
However, you can still use the pair_coeff none setting or the
|
However, you can still use the pair_coeff none setting or the
|
||||||
:doc:`neigh_modify exclude <neigh_modify>` command to exclude certain
|
:doc:`neigh_modify exclude <neigh_modify>` command to exclude certain
|
||||||
type pairs from the neighbor list that will be passed to a many-body
|
type pairs from the neighbor list that will be passed to a many-body
|
||||||
sub-style. This will alter the calculations made by a many-body
|
sub-style. This will alter the calculations made by a many-body
|
||||||
potential, since it builds its list of 3-body, 4-body, etc
|
potential beyond the specific pairs, since it builds its list of 3-body,
|
||||||
interactions from the pair list. You will need to think carefully as
|
4-body, etc interactions from the pair lists. You will need to think
|
||||||
to whether it produces a physically meaningful result for your model.
|
**carefully** as to whether excluding such pairs produces a physically
|
||||||
|
meaningful result for your model.
|
||||||
|
|
||||||
For example, imagine you have two atom types in your model, type 1 for
|
For example, imagine you have two atom types in your model, type 1 for
|
||||||
atoms in one surface, and type 2 for atoms in the other, and you wish
|
atoms in one surface, and type 2 for atoms in the other, and you wish
|
||||||
to use a Tersoff potential to compute interactions within each
|
to use a Tersoff potential to compute interactions within each
|
||||||
surface, but not between surfaces. Then either of these two command
|
surface, but not between the surfaces. Then either of these two command
|
||||||
sequences would implement that model:
|
sequences would implement that model:
|
||||||
|
|
||||||
.. code-block:: LAMMPS
|
.. code-block:: LAMMPS
|
||||||
@ -320,9 +356,9 @@ Either way, only neighbor lists with 1-1 or 2-2 interactions would be
|
|||||||
passed to the Tersoff potential, which means it would compute no
|
passed to the Tersoff potential, which means it would compute no
|
||||||
3-body interactions containing both type 1 and 2 atoms.
|
3-body interactions containing both type 1 and 2 atoms.
|
||||||
|
|
||||||
Here is another example, using hybrid/overlay, to use 2 many-body
|
Here is another example to use 2 many-body potentials together in an
|
||||||
potentials together, in an overlapping manner. Imagine you have CNT
|
overlapping manner using hybrid/overlay. Imagine you have CNT (C atoms)
|
||||||
(C atoms) on a Si surface. You want to use Tersoff for Si/Si and Si/C
|
on a Si surface. You want to use Tersoff for Si/Si and Si/C
|
||||||
interactions, and AIREBO for C/C interactions. Si atoms are type 1; C
|
interactions, and AIREBO for C/C interactions. Si atoms are type 1; C
|
||||||
atoms are type 2. Something like this will work:
|
atoms are type 2. Something like this will work:
|
||||||
|
|
||||||
@ -333,9 +369,9 @@ atoms are type 2. Something like this will work:
|
|||||||
pair_coeff * * airebo CH.airebo NULL C
|
pair_coeff * * airebo CH.airebo NULL C
|
||||||
|
|
||||||
Note that to prevent the Tersoff potential from computing C/C
|
Note that to prevent the Tersoff potential from computing C/C
|
||||||
interactions, you would need to modify the SiC.tersoff file to turn
|
interactions, you would need to **modify** the SiC.tersoff potential
|
||||||
off C/C interaction, i.e. by setting the appropriate coefficients to
|
file to turn off C/C interaction, i.e. by setting the appropriate
|
||||||
0.0.
|
coefficients to 0.0.
|
||||||
|
|
||||||
----------
|
----------
|
||||||
|
|
||||||
@ -343,18 +379,19 @@ Styles with a *gpu*\ , *intel*\ , *kk*\ , *omp*\ , or *opt* suffix are
|
|||||||
functionally the same as the corresponding style without the suffix.
|
functionally the same as the corresponding style without the suffix.
|
||||||
They have been optimized to run faster, depending on your available
|
They have been optimized to run faster, depending on your available
|
||||||
hardware, as discussed on the :doc:`Speed packages <Speed_packages>` doc
|
hardware, as discussed on the :doc:`Speed packages <Speed_packages>` doc
|
||||||
page.
|
page. Pair style *hybrid/scaled* does (currently) not support the
|
||||||
|
*gpu*, *omp*, *kk*, or *intel* suffix.
|
||||||
|
|
||||||
Since the *hybrid* and *hybrid/overlay* styles delegate computation to
|
Since the *hybrid*, *hybrid/overlay*, *hybrid/scaled* styles delegate
|
||||||
the individual sub-styles, the suffix versions of the *hybrid* and
|
computation to the individual sub-styles, the suffix versions of the
|
||||||
*hybrid/overlay* styles are used to propagate the corresponding suffix
|
*hybrid* and *hybrid/overlay* styles are used to propagate the
|
||||||
to all sub-styles, if those versions exist. Otherwise the
|
corresponding suffix to all sub-styles, if those versions
|
||||||
non-accelerated version will be used.
|
exist. Otherwise the non-accelerated version will be used.
|
||||||
|
|
||||||
The individual accelerated sub-styles are part of the GPU, USER-OMP
|
The individual accelerated sub-styles are part of the GPU, KOKKOS,
|
||||||
and OPT packages, respectively. They are only enabled if LAMMPS was
|
USER-INTEL, USER-OMP, and OPT packages, respectively. They are only
|
||||||
built with those packages. See the :doc:`Build package <Build_package>`
|
enabled if LAMMPS was built with those packages. See the :doc:`Build
|
||||||
doc page for more info.
|
package <Build_package>` doc page for more info.
|
||||||
|
|
||||||
You can specify the accelerated styles explicitly in your input script
|
You can specify the accelerated styles explicitly in your input script
|
||||||
by including their suffix, or you can use the :doc:`-suffix command-line switch <Run_options>` when you invoke LAMMPS, or you can use the
|
by including their suffix, or you can use the :doc:`-suffix command-line switch <Run_options>` when you invoke LAMMPS, or you can use the
|
||||||
@ -372,28 +409,31 @@ Any pair potential settings made via the
|
|||||||
:doc:`pair_modify <pair_modify>` command are passed along to all
|
:doc:`pair_modify <pair_modify>` command are passed along to all
|
||||||
sub-styles of the hybrid potential.
|
sub-styles of the hybrid potential.
|
||||||
|
|
||||||
For atom type pairs I,J and I != J, if the sub-style assigned to I,I
|
For atom type pairs I,J and I != J, if the sub-style assigned to I,I and
|
||||||
and J,J is the same, and if the sub-style allows for mixing, then the
|
J,J is the same, and if the sub-style allows for mixing, then the
|
||||||
coefficients for I,J can be mixed. This means you do not have to
|
coefficients for I,J can be mixed. This means you do not have to
|
||||||
specify a pair_coeff command for I,J since the I,J type pair will be
|
specify a pair_coeff command for I,J since the I,J type pair will be
|
||||||
assigned automatically to the sub-style defined for both I,I and J,J
|
assigned automatically to the sub-style defined for both I,I and J,J and
|
||||||
and its coefficients generated by the mixing rule used by that
|
its coefficients generated by the mixing rule used by that sub-style.
|
||||||
sub-style. For the *hybrid/overlay* style, there is an additional
|
For the *hybrid/overlay* and *hybrid/scaled* style, there is an
|
||||||
requirement that both the I,I and J,J pairs are assigned to a single
|
additional requirement that both the I,I and J,J pairs are assigned to a
|
||||||
sub-style. See the "pair_modify" command for details of mixing rules.
|
single sub-style. See the :doc:`pair_modify <pair_modify>` command for
|
||||||
See the See the doc page for the sub-style to see if allows for
|
details of mixing rules. See the See the doc page for the sub-style to
|
||||||
mixing.
|
see if allows for mixing.
|
||||||
|
|
||||||
The hybrid pair styles supports the :doc:`pair_modify <pair_modify>`
|
The hybrid pair styles supports the :doc:`pair_modify <pair_modify>`
|
||||||
shift, table, and tail options for an I,J pair interaction, if the
|
shift, table, and tail options for an I,J pair interaction, if the
|
||||||
associated sub-style supports it.
|
associated sub-style supports it.
|
||||||
|
|
||||||
For the hybrid pair styles, the list of sub-styles and their
|
For the hybrid pair styles, the list of sub-styles and their respective
|
||||||
respective settings are written to :doc:`binary restart files <restart>`, so a :doc:`pair_style <pair_style>` command does
|
settings are written to :doc:`binary restart files <restart>`, so a
|
||||||
not need to specified in an input script that reads a restart file.
|
:doc:`pair_style <pair_style>` command does not need to specified in an
|
||||||
However, the coefficient information is not stored in the restart
|
input script that reads a restart file. However, the coefficient
|
||||||
file. Thus, pair_coeff commands need to be re-specified in the
|
information is not stored in the restart file. Thus, pair_coeff
|
||||||
restart input script.
|
commands need to be re-specified in the restart input script. For pair
|
||||||
|
style *hybrid/scaled* also the names of any variables used as scale
|
||||||
|
factors are restored, but not the variables themselves, so those may
|
||||||
|
need to be redefined when continuing from a restart.
|
||||||
|
|
||||||
These pair styles support the use of the *inner*\ , *middle*\ , and
|
These pair styles support the use of the *inner*\ , *middle*\ , and
|
||||||
*outer* keywords of the :doc:`run_style respa <run_style>` command, if
|
*outer* keywords of the :doc:`run_style respa <run_style>` command, if
|
||||||
@ -409,6 +449,9 @@ e.g. *lj/cut/coul/long* or *buck/coul/long*\ . You must insure that the
|
|||||||
short-range Coulombic cutoff used by each of these long pair styles is
|
short-range Coulombic cutoff used by each of these long pair styles is
|
||||||
the same or else LAMMPS will generate an error.
|
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.
|
||||||
|
|
||||||
Related commands
|
Related commands
|
||||||
""""""""""""""""
|
""""""""""""""""
|
||||||
|
|
||||||
|
|||||||
@ -95,6 +95,7 @@ accelerated styles exist.
|
|||||||
* :doc:`none <pair_none>` - turn off pairwise interactions
|
* :doc:`none <pair_none>` - turn off pairwise interactions
|
||||||
* :doc:`hybrid <pair_hybrid>` - multiple styles of pairwise interactions
|
* :doc:`hybrid <pair_hybrid>` - multiple styles of pairwise interactions
|
||||||
* :doc:`hybrid/overlay <pair_hybrid>` - multiple styles of superposed pairwise 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
|
* :doc:`zero <pair_zero>` - neighbor list but no interactions
|
||||||
|
|
||||||
* :doc:`adp <pair_adp>` - angular dependent potential (ADP) of Mishin
|
* :doc:`adp <pair_adp>` - angular dependent potential (ADP) of Mishin
|
||||||
@ -132,6 +133,7 @@ accelerated styles exist.
|
|||||||
* :doc:`comb3 <pair_comb>` - charge-optimized many-body (COMB3) potential
|
* :doc:`comb3 <pair_comb>` - charge-optimized many-body (COMB3) potential
|
||||||
* :doc:`cosine/squared <pair_cosine_squared>` - Cooke-Kremer-Deserno membrane model potential
|
* :doc:`cosine/squared <pair_cosine_squared>` - Cooke-Kremer-Deserno membrane model potential
|
||||||
* :doc:`coul/cut <pair_coul>` - cutoff Coulomb potential
|
* :doc:`coul/cut <pair_coul>` - cutoff Coulomb potential
|
||||||
|
* :doc:`coul/cut/global <pair_coul>` - cutoff Coulomb potential
|
||||||
* :doc:`coul/cut/soft <pair_fep_soft>` - Coulomb potential with a soft core
|
* :doc:`coul/cut/soft <pair_fep_soft>` - Coulomb potential with a soft core
|
||||||
* :doc:`coul/debye <pair_coul>` - cutoff Coulomb potential with Debye screening
|
* :doc:`coul/debye <pair_coul>` - cutoff Coulomb potential with Debye screening
|
||||||
* :doc:`coul/diel <pair_coul_diel>` - Coulomb potential with dielectric permittivity
|
* :doc:`coul/diel <pair_coul_diel>` - Coulomb potential with dielectric permittivity
|
||||||
|
|||||||
44
src/USER-OMP/pair_coul_cut_global_omp.cpp
Normal file
44
src/USER-OMP/pair_coul_cut_global_omp.cpp
Normal file
@ -0,0 +1,44 @@
|
|||||||
|
/* ----------------------------------------------------------------------
|
||||||
|
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
|
||||||
|
https://lammps.sandia.gov/, Sandia National Laboratories
|
||||||
|
Steve Plimpton, sjplimp@sandia.gov
|
||||||
|
|
||||||
|
Copyright (2003) Sandia Corporation. Under the terms of Contract
|
||||||
|
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
|
||||||
|
certain rights in this software. This software is distributed under
|
||||||
|
the GNU General Public License.
|
||||||
|
|
||||||
|
See the README file in the top-level LAMMPS directory.
|
||||||
|
------------------------------------------------------------------------- */
|
||||||
|
|
||||||
|
#include "pair_coul_cut_global_omp.h"
|
||||||
|
|
||||||
|
#include "error.h"
|
||||||
|
|
||||||
|
#include <cstring>
|
||||||
|
|
||||||
|
using namespace LAMMPS_NS;
|
||||||
|
|
||||||
|
/* ----------------------------------------------------------------------
|
||||||
|
set coeffs for one or more type pairs
|
||||||
|
------------------------------------------------------------------------- */
|
||||||
|
|
||||||
|
void PairCoulCutGlobalOMP::coeff(int narg, char **arg)
|
||||||
|
{
|
||||||
|
if (narg != 2)
|
||||||
|
error->all(FLERR,"Incorrect args for pair coefficients");
|
||||||
|
|
||||||
|
PairCoulCut::coeff(narg,arg);
|
||||||
|
}
|
||||||
|
|
||||||
|
|
||||||
|
/* ---------------------------------------------------------------------- */
|
||||||
|
|
||||||
|
void *PairCoulCutGlobalOMP::extract(const char *str, int &dim)
|
||||||
|
{
|
||||||
|
dim = 0;
|
||||||
|
if (strcmp(str,"cut_coul") == 0) return (void *) &cut_global;
|
||||||
|
dim = 2;
|
||||||
|
if (strcmp(str,"scale") == 0) return (void *) scale;
|
||||||
|
return nullptr;
|
||||||
|
}
|
||||||
55
src/USER-OMP/pair_coul_cut_global_omp.h
Normal file
55
src/USER-OMP/pair_coul_cut_global_omp.h
Normal file
@ -0,0 +1,55 @@
|
|||||||
|
/* -*- c++ -*- ----------------------------------------------------------
|
||||||
|
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
|
||||||
|
http://lammps.sandia.gov, Sandia National Laboratories
|
||||||
|
Steve Plimpton, sjplimp@sandia.gov
|
||||||
|
|
||||||
|
Copyright (2003) Sandia Corporation. Under the terms of Contract
|
||||||
|
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
|
||||||
|
certain rights in this software. This software is distributed under
|
||||||
|
the GNU General Public License.
|
||||||
|
|
||||||
|
See the README file in the top-level LAMMPS directory.
|
||||||
|
------------------------------------------------------------------------- */
|
||||||
|
|
||||||
|
#ifdef PAIR_CLASS
|
||||||
|
|
||||||
|
PairStyle(coul/cut/global/omp,PairCoulCutGlobalOMP)
|
||||||
|
|
||||||
|
#else
|
||||||
|
|
||||||
|
#ifndef LMP_PAIR_COUL_CUT_GLOBAL_OMP_H
|
||||||
|
#define LMP_PAIR_COUL_CUT_GLOBAL_OMP_H
|
||||||
|
|
||||||
|
#include "pair_coul_cut_omp.h"
|
||||||
|
|
||||||
|
namespace LAMMPS_NS {
|
||||||
|
|
||||||
|
class PairCoulCutGlobalOMP : public PairCoulCutOMP {
|
||||||
|
public:
|
||||||
|
PairCoulCutGlobalOMP(class LAMMPS *lmp) : PairCoulCutOMP(lmp) {}
|
||||||
|
void coeff(int, char **);
|
||||||
|
void *extract(const char *, int &);
|
||||||
|
};
|
||||||
|
|
||||||
|
}
|
||||||
|
|
||||||
|
#endif
|
||||||
|
#endif
|
||||||
|
|
||||||
|
/* ERROR/WARNING messages:
|
||||||
|
|
||||||
|
E: Illegal ... command
|
||||||
|
|
||||||
|
Self-explanatory. Check the input script syntax and compare to the
|
||||||
|
documentation for the command. You can use -echo screen as a
|
||||||
|
command-line option when running LAMMPS to see the offending line.
|
||||||
|
|
||||||
|
E: Incorrect args for pair coefficients
|
||||||
|
|
||||||
|
Self-explanatory. Check the input script or data file.
|
||||||
|
|
||||||
|
E: Pair style coul/cut requires atom attribute q
|
||||||
|
|
||||||
|
The atom style defined does not have these attributes.
|
||||||
|
|
||||||
|
*/
|
||||||
@ -13,22 +13,24 @@
|
|||||||
|
|
||||||
#include "pair_coul_cut.h"
|
#include "pair_coul_cut.h"
|
||||||
|
|
||||||
#include <cmath>
|
|
||||||
#include <cstring>
|
|
||||||
#include "atom.h"
|
#include "atom.h"
|
||||||
#include "comm.h"
|
#include "comm.h"
|
||||||
#include "force.h"
|
|
||||||
#include "neighbor.h"
|
|
||||||
#include "neigh_list.h"
|
|
||||||
#include "memory.h"
|
|
||||||
#include "error.h"
|
#include "error.h"
|
||||||
|
#include "force.h"
|
||||||
|
#include "memory.h"
|
||||||
|
#include "neigh_list.h"
|
||||||
|
#include "neighbor.h"
|
||||||
|
|
||||||
|
#include <cmath>
|
||||||
|
#include <cstring>
|
||||||
|
|
||||||
using namespace LAMMPS_NS;
|
using namespace LAMMPS_NS;
|
||||||
|
|
||||||
/* ---------------------------------------------------------------------- */
|
/* ---------------------------------------------------------------------- */
|
||||||
|
|
||||||
PairCoulCut::PairCoulCut(LAMMPS *lmp) : Pair(lmp) {}
|
PairCoulCut::PairCoulCut(LAMMPS *lmp) : Pair(lmp) {
|
||||||
|
writedata = 1;
|
||||||
|
}
|
||||||
|
|
||||||
/* ---------------------------------------------------------------------- */
|
/* ---------------------------------------------------------------------- */
|
||||||
|
|
||||||
@ -208,8 +210,10 @@ void PairCoulCut::init_style()
|
|||||||
|
|
||||||
double PairCoulCut::init_one(int i, int j)
|
double PairCoulCut::init_one(int i, int j)
|
||||||
{
|
{
|
||||||
if (setflag[i][j] == 0)
|
if (setflag[i][j] == 0) {
|
||||||
cut[i][j] = mix_distance(cut[i][i],cut[j][j]);
|
cut[i][j] = mix_distance(cut[i][i],cut[j][j]);
|
||||||
|
scale[i][j] = 1.0;
|
||||||
|
}
|
||||||
|
|
||||||
scale[j][i] = scale[i][j];
|
scale[j][i] = scale[i][j];
|
||||||
|
|
||||||
@ -225,11 +229,15 @@ void PairCoulCut::write_restart(FILE *fp)
|
|||||||
write_restart_settings(fp);
|
write_restart_settings(fp);
|
||||||
|
|
||||||
int i,j;
|
int i,j;
|
||||||
for (i = 1; i <= atom->ntypes; i++)
|
for (i = 1; i <= atom->ntypes; i++) {
|
||||||
for (j = i; j <= atom->ntypes; j++) {
|
for (j = i; j <= atom->ntypes; j++) {
|
||||||
|
fwrite(&scale[i][j],sizeof(double),1,fp);
|
||||||
fwrite(&setflag[i][j],sizeof(int),1,fp);
|
fwrite(&setflag[i][j],sizeof(int),1,fp);
|
||||||
if (setflag[i][j]) fwrite(&cut[i][j],sizeof(double),1,fp);
|
if (setflag[i][j]) {
|
||||||
|
fwrite(&cut[i][j],sizeof(double),1,fp);
|
||||||
|
}
|
||||||
}
|
}
|
||||||
|
}
|
||||||
}
|
}
|
||||||
|
|
||||||
/* ----------------------------------------------------------------------
|
/* ----------------------------------------------------------------------
|
||||||
@ -243,15 +251,21 @@ void PairCoulCut::read_restart(FILE *fp)
|
|||||||
|
|
||||||
int i,j;
|
int i,j;
|
||||||
int me = comm->me;
|
int me = comm->me;
|
||||||
for (i = 1; i <= atom->ntypes; i++)
|
for (i = 1; i <= atom->ntypes; i++) {
|
||||||
for (j = i; j <= atom->ntypes; j++) {
|
for (j = i; j <= atom->ntypes; j++) {
|
||||||
if (me == 0) utils::sfread(FLERR,&setflag[i][j],sizeof(int),1,fp,nullptr,error);
|
if (me == 0) {
|
||||||
|
utils::sfread(FLERR,&scale[i][j],sizeof(double),1,fp,nullptr,error);
|
||||||
|
utils::sfread(FLERR,&setflag[i][j],sizeof(int),1,fp,nullptr,error);
|
||||||
|
}
|
||||||
|
MPI_Bcast(&scale[i][j],1,MPI_DOUBLE,0,world);
|
||||||
MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world);
|
MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world);
|
||||||
if (setflag[i][j]) {
|
if (setflag[i][j]) {
|
||||||
if (me == 0) utils::sfread(FLERR,&cut[i][j],sizeof(double),1,fp,nullptr,error);
|
if (me == 0)
|
||||||
|
utils::sfread(FLERR,&cut[i][j],sizeof(double),1,fp,nullptr,error);
|
||||||
MPI_Bcast(&cut[i][j],1,MPI_DOUBLE,0,world);
|
MPI_Bcast(&cut[i][j],1,MPI_DOUBLE,0,world);
|
||||||
}
|
}
|
||||||
}
|
}
|
||||||
|
}
|
||||||
}
|
}
|
||||||
|
|
||||||
/* ----------------------------------------------------------------------
|
/* ----------------------------------------------------------------------
|
||||||
@ -281,6 +295,27 @@ void PairCoulCut::read_restart_settings(FILE *fp)
|
|||||||
MPI_Bcast(&mix_flag,1,MPI_INT,0,world);
|
MPI_Bcast(&mix_flag,1,MPI_INT,0,world);
|
||||||
}
|
}
|
||||||
|
|
||||||
|
/* ----------------------------------------------------------------------
|
||||||
|
proc 0 writes to data file
|
||||||
|
------------------------------------------------------------------------- */
|
||||||
|
|
||||||
|
void PairCoulCut::write_data(FILE *fp)
|
||||||
|
{
|
||||||
|
for (int i = 1; i <= atom->ntypes; i++)
|
||||||
|
fprintf(fp,"%d\n",i);
|
||||||
|
}
|
||||||
|
|
||||||
|
/* ----------------------------------------------------------------------
|
||||||
|
proc 0 writes all pairs to data file
|
||||||
|
------------------------------------------------------------------------- */
|
||||||
|
|
||||||
|
void PairCoulCut::write_data_all(FILE *fp)
|
||||||
|
{
|
||||||
|
for (int i = 1; i <= atom->ntypes; i++)
|
||||||
|
for (int j = i; j <= atom->ntypes; j++)
|
||||||
|
fprintf(fp,"%d %d %g\n",i,j,cut[i][j]);
|
||||||
|
}
|
||||||
|
|
||||||
/* ---------------------------------------------------------------------- */
|
/* ---------------------------------------------------------------------- */
|
||||||
|
|
||||||
double PairCoulCut::single(int i, int j, int /*itype*/, int /*jtype*/,
|
double PairCoulCut::single(int i, int j, int /*itype*/, int /*jtype*/,
|
||||||
|
|||||||
@ -30,15 +30,17 @@ class PairCoulCut : public Pair {
|
|||||||
virtual ~PairCoulCut();
|
virtual ~PairCoulCut();
|
||||||
virtual void compute(int, int);
|
virtual void compute(int, int);
|
||||||
virtual void settings(int, char **);
|
virtual void settings(int, char **);
|
||||||
void coeff(int, char **);
|
virtual void coeff(int, char **);
|
||||||
void init_style();
|
void init_style();
|
||||||
double init_one(int, int);
|
double init_one(int, int);
|
||||||
void write_restart(FILE *);
|
void write_restart(FILE *);
|
||||||
void read_restart(FILE *);
|
void read_restart(FILE *);
|
||||||
virtual void write_restart_settings(FILE *);
|
virtual void write_restart_settings(FILE *);
|
||||||
virtual void read_restart_settings(FILE *);
|
virtual void read_restart_settings(FILE *);
|
||||||
|
virtual void write_data(FILE *);
|
||||||
|
virtual void write_data_all(FILE *);
|
||||||
virtual double single(int, int, int, int, double, double, double, double &);
|
virtual double single(int, int, int, int, double, double, double, double &);
|
||||||
void *extract(const char *, int &);
|
virtual void *extract(const char *, int &);
|
||||||
|
|
||||||
protected:
|
protected:
|
||||||
double cut_global;
|
double cut_global;
|
||||||
|
|||||||
44
src/pair_coul_cut_global.cpp
Normal file
44
src/pair_coul_cut_global.cpp
Normal file
@ -0,0 +1,44 @@
|
|||||||
|
/* ----------------------------------------------------------------------
|
||||||
|
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
|
||||||
|
https://lammps.sandia.gov/, Sandia National Laboratories
|
||||||
|
Steve Plimpton, sjplimp@sandia.gov
|
||||||
|
|
||||||
|
Copyright (2003) Sandia Corporation. Under the terms of Contract
|
||||||
|
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
|
||||||
|
certain rights in this software. This software is distributed under
|
||||||
|
the GNU General Public License.
|
||||||
|
|
||||||
|
See the README file in the top-level LAMMPS directory.
|
||||||
|
------------------------------------------------------------------------- */
|
||||||
|
|
||||||
|
#include "pair_coul_cut_global.h"
|
||||||
|
|
||||||
|
#include "error.h"
|
||||||
|
|
||||||
|
#include <cstring>
|
||||||
|
|
||||||
|
using namespace LAMMPS_NS;
|
||||||
|
|
||||||
|
/* ----------------------------------------------------------------------
|
||||||
|
set coeffs for one or more type pairs
|
||||||
|
------------------------------------------------------------------------- */
|
||||||
|
|
||||||
|
void PairCoulCutGlobal::coeff(int narg, char **arg)
|
||||||
|
{
|
||||||
|
if (narg != 2)
|
||||||
|
error->all(FLERR,"Incorrect args for pair coefficients");
|
||||||
|
|
||||||
|
PairCoulCut::coeff(narg,arg);
|
||||||
|
}
|
||||||
|
|
||||||
|
|
||||||
|
/* ---------------------------------------------------------------------- */
|
||||||
|
|
||||||
|
void *PairCoulCutGlobal::extract(const char *str, int &dim)
|
||||||
|
{
|
||||||
|
dim = 0;
|
||||||
|
if (strcmp(str,"cut_coul") == 0) return (void *) &cut_global;
|
||||||
|
dim = 2;
|
||||||
|
if (strcmp(str,"scale") == 0) return (void *) scale;
|
||||||
|
return nullptr;
|
||||||
|
}
|
||||||
55
src/pair_coul_cut_global.h
Normal file
55
src/pair_coul_cut_global.h
Normal file
@ -0,0 +1,55 @@
|
|||||||
|
/* -*- c++ -*- ----------------------------------------------------------
|
||||||
|
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
|
||||||
|
http://lammps.sandia.gov, Sandia National Laboratories
|
||||||
|
Steve Plimpton, sjplimp@sandia.gov
|
||||||
|
|
||||||
|
Copyright (2003) Sandia Corporation. Under the terms of Contract
|
||||||
|
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
|
||||||
|
certain rights in this software. This software is distributed under
|
||||||
|
the GNU General Public License.
|
||||||
|
|
||||||
|
See the README file in the top-level LAMMPS directory.
|
||||||
|
------------------------------------------------------------------------- */
|
||||||
|
|
||||||
|
#ifdef PAIR_CLASS
|
||||||
|
|
||||||
|
PairStyle(coul/cut/global,PairCoulCutGlobal)
|
||||||
|
|
||||||
|
#else
|
||||||
|
|
||||||
|
#ifndef LMP_PAIR_COUL_CUT_GLOBAL_H
|
||||||
|
#define LMP_PAIR_COUL_CUT_GLOBAL_H
|
||||||
|
|
||||||
|
#include "pair_coul_cut.h"
|
||||||
|
|
||||||
|
namespace LAMMPS_NS {
|
||||||
|
|
||||||
|
class PairCoulCutGlobal : public PairCoulCut {
|
||||||
|
public:
|
||||||
|
PairCoulCutGlobal(class LAMMPS *lmp) : PairCoulCut(lmp) {}
|
||||||
|
void coeff(int, char **);
|
||||||
|
void *extract(const char *, int &);
|
||||||
|
};
|
||||||
|
|
||||||
|
}
|
||||||
|
|
||||||
|
#endif
|
||||||
|
#endif
|
||||||
|
|
||||||
|
/* ERROR/WARNING messages:
|
||||||
|
|
||||||
|
E: Illegal ... command
|
||||||
|
|
||||||
|
Self-explanatory. Check the input script syntax and compare to the
|
||||||
|
documentation for the command. You can use -echo screen as a
|
||||||
|
command-line option when running LAMMPS to see the offending line.
|
||||||
|
|
||||||
|
E: Incorrect args for pair coefficients
|
||||||
|
|
||||||
|
Self-explanatory. Check the input script or data file.
|
||||||
|
|
||||||
|
E: Pair style coul/cut requires atom attribute q
|
||||||
|
|
||||||
|
The atom style defined does not have these attributes.
|
||||||
|
|
||||||
|
*/
|
||||||
@ -14,20 +14,19 @@
|
|||||||
|
|
||||||
#include "pair_hybrid.h"
|
#include "pair_hybrid.h"
|
||||||
|
|
||||||
#include <cstring>
|
|
||||||
#include <cctype>
|
|
||||||
#include "atom.h"
|
#include "atom.h"
|
||||||
#include "force.h"
|
|
||||||
#include "pair.h"
|
|
||||||
#include "neighbor.h"
|
|
||||||
#include "neigh_request.h"
|
|
||||||
#include "update.h"
|
|
||||||
#include "comm.h"
|
#include "comm.h"
|
||||||
#include "memory.h"
|
|
||||||
#include "error.h"
|
#include "error.h"
|
||||||
|
#include "force.h"
|
||||||
|
#include "memory.h"
|
||||||
|
#include "neigh_request.h"
|
||||||
|
#include "neighbor.h"
|
||||||
|
#include "pair.h"
|
||||||
#include "respa.h"
|
#include "respa.h"
|
||||||
|
|
||||||
#include "suffix.h"
|
#include "suffix.h"
|
||||||
|
#include "update.h"
|
||||||
|
|
||||||
|
#include <cstring>
|
||||||
|
|
||||||
using namespace LAMMPS_NS;
|
using namespace LAMMPS_NS;
|
||||||
|
|
||||||
|
|||||||
@ -37,14 +37,14 @@ class PairHybrid : public Pair {
|
|||||||
PairHybrid(class LAMMPS *);
|
PairHybrid(class LAMMPS *);
|
||||||
virtual ~PairHybrid();
|
virtual ~PairHybrid();
|
||||||
virtual void compute(int, int);
|
virtual void compute(int, int);
|
||||||
void settings(int, char **);
|
virtual void settings(int, char **);
|
||||||
virtual void coeff(int, char **);
|
virtual void coeff(int, char **);
|
||||||
void init_style();
|
void init_style();
|
||||||
double init_one(int, int);
|
double init_one(int, int);
|
||||||
void setup();
|
void setup();
|
||||||
void write_restart(FILE *);
|
virtual void write_restart(FILE *);
|
||||||
void read_restart(FILE *);
|
virtual void read_restart(FILE *);
|
||||||
double single(int, int, int, int, double, double, double, double &);
|
virtual double single(int, int, int, int, double, double, double, double &);
|
||||||
void modify_params(int narg, char **arg);
|
void modify_params(int narg, char **arg);
|
||||||
double memory_usage();
|
double memory_usage();
|
||||||
|
|
||||||
|
|||||||
616
src/pair_hybrid_scaled.cpp
Normal file
616
src/pair_hybrid_scaled.cpp
Normal file
@ -0,0 +1,616 @@
|
|||||||
|
/* ----------------------------------------------------------------------
|
||||||
|
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
|
||||||
|
https://lammps.sandia.gov/, Sandia National Laboratories
|
||||||
|
Steve Plimpton, sjplimp@sandia.gov
|
||||||
|
|
||||||
|
Copyright (2003) Sandia Corporation. Under the terms of Contract
|
||||||
|
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
|
||||||
|
certain rights in this software. This software is distributed under
|
||||||
|
the GNU General Public License.
|
||||||
|
|
||||||
|
See the README file in the top-level LAMMPS directory.
|
||||||
|
------------------------------------------------------------------------- */
|
||||||
|
|
||||||
|
#include "pair_hybrid_scaled.h"
|
||||||
|
|
||||||
|
#include "atom.h"
|
||||||
|
#include "atom_vec.h"
|
||||||
|
#include "comm.h"
|
||||||
|
#include "error.h"
|
||||||
|
#include "force.h"
|
||||||
|
#include "input.h"
|
||||||
|
#include "memory.h"
|
||||||
|
#include "respa.h"
|
||||||
|
#include "suffix.h"
|
||||||
|
#include "update.h"
|
||||||
|
#include "variable.h"
|
||||||
|
|
||||||
|
#include <cstring>
|
||||||
|
|
||||||
|
using namespace LAMMPS_NS;
|
||||||
|
|
||||||
|
/* ---------------------------------------------------------------------- */
|
||||||
|
|
||||||
|
PairHybridScaled::PairHybridScaled(LAMMPS *lmp)
|
||||||
|
: PairHybrid(lmp), fsum(nullptr), tsum(nullptr),
|
||||||
|
scaleval(nullptr), scaleidx(nullptr)
|
||||||
|
{
|
||||||
|
nmaxfsum = -1;
|
||||||
|
}
|
||||||
|
|
||||||
|
/* ---------------------------------------------------------------------- */
|
||||||
|
|
||||||
|
PairHybridScaled::~PairHybridScaled()
|
||||||
|
{
|
||||||
|
memory->destroy(fsum);
|
||||||
|
memory->destroy(tsum);
|
||||||
|
delete[] scaleval;
|
||||||
|
delete[] scaleidx;
|
||||||
|
}
|
||||||
|
|
||||||
|
/* ----------------------------------------------------------------------
|
||||||
|
call each sub-style's compute() or compute_outer() function
|
||||||
|
accumulate sub-style global/peratom energy/virial in hybrid
|
||||||
|
for global vflag = VIRIAL_PAIR:
|
||||||
|
each sub-style computes own virial[6]
|
||||||
|
sum sub-style virial[6] to hybrid's virial[6]
|
||||||
|
for global vflag = VIRIAL_FDOTR:
|
||||||
|
call sub-style with adjusted vflag to prevent it calling
|
||||||
|
virial_fdotr_compute()
|
||||||
|
hybrid calls virial_fdotr_compute() on final accumulated f
|
||||||
|
------------------------------------------------------------------------- */
|
||||||
|
|
||||||
|
void PairHybridScaled::compute(int eflag, int vflag)
|
||||||
|
{
|
||||||
|
int i,j,m,n;
|
||||||
|
|
||||||
|
// update scale values from variables where needed
|
||||||
|
|
||||||
|
const int nvars = scalevars.size();
|
||||||
|
if (nvars > 0) {
|
||||||
|
double *vals = new double[nvars];
|
||||||
|
for (i = 0; i < nvars; ++i) {
|
||||||
|
j = input->variable->find(scalevars[i].c_str());
|
||||||
|
if (j < 0)
|
||||||
|
error->all(FLERR,fmt::format("Variable '{}' not found when updating "
|
||||||
|
"scale factors",scalevars[i]));
|
||||||
|
vals[i] = input->variable->compute_equal(j);
|
||||||
|
}
|
||||||
|
for (i = 0; i < nstyles; ++i) {
|
||||||
|
if (scaleidx[i] >= 0)
|
||||||
|
scaleval[i] = vals[scaleidx[i]];
|
||||||
|
}
|
||||||
|
delete[] vals;
|
||||||
|
}
|
||||||
|
|
||||||
|
// check if no_virial_fdotr_compute is set and global component of
|
||||||
|
// incoming vflag = VIRIAL_FDOTR
|
||||||
|
// if so, reset vflag as if global component were VIRIAL_PAIR
|
||||||
|
// necessary since one or more sub-styles cannot compute virial as F dot r
|
||||||
|
|
||||||
|
if (no_virial_fdotr_compute && (vflag & VIRIAL_FDOTR))
|
||||||
|
vflag = VIRIAL_PAIR | (vflag & ~VIRIAL_FDOTR);
|
||||||
|
|
||||||
|
ev_init(eflag,vflag);
|
||||||
|
|
||||||
|
// grow fsum array if needed, and copy existing forces (usually 0.0) to it.
|
||||||
|
|
||||||
|
if (atom->nmax > nmaxfsum) {
|
||||||
|
memory->destroy(fsum);
|
||||||
|
if (atom->torque_flag) memory->destroy(tsum);
|
||||||
|
nmaxfsum = atom->nmax;
|
||||||
|
memory->create(fsum,nmaxfsum,3,"pair:fsum");
|
||||||
|
if (atom->torque_flag) memory->create(tsum,nmaxfsum,3,"pair:tsum");
|
||||||
|
}
|
||||||
|
const int nall = atom->nlocal + atom->nghost;
|
||||||
|
auto f = atom->f;
|
||||||
|
auto t = atom->torque;
|
||||||
|
for (i = 0; i < nall; ++i) {
|
||||||
|
fsum[i][0] = f[i][0];
|
||||||
|
fsum[i][1] = f[i][1];
|
||||||
|
fsum[i][2] = f[i][2];
|
||||||
|
if (atom->torque_flag) {
|
||||||
|
tsum[i][0] = t[i][0];
|
||||||
|
tsum[i][1] = t[i][1];
|
||||||
|
tsum[i][2] = t[i][2];
|
||||||
|
}
|
||||||
|
}
|
||||||
|
|
||||||
|
// check if global component of incoming vflag = VIRIAL_FDOTR
|
||||||
|
// if so, reset vflag passed to substyle so VIRIAL_FDOTR is turned off
|
||||||
|
// necessary so substyle will not invoke virial_fdotr_compute()
|
||||||
|
|
||||||
|
int vflag_substyle;
|
||||||
|
if (vflag & VIRIAL_FDOTR) vflag_substyle = vflag & ~VIRIAL_FDOTR;
|
||||||
|
else vflag_substyle = vflag;
|
||||||
|
|
||||||
|
double *saved_special = save_special();
|
||||||
|
|
||||||
|
// check if we are running with r-RESPA using the hybrid keyword
|
||||||
|
|
||||||
|
Respa *respa = nullptr;
|
||||||
|
respaflag = 0;
|
||||||
|
if (utils::strmatch(update->integrate_style,"^respa")) {
|
||||||
|
respa = (Respa *) update->integrate;
|
||||||
|
if (respa->nhybrid_styles > 0) respaflag = 1;
|
||||||
|
}
|
||||||
|
|
||||||
|
for (m = 0; m < nstyles; m++) {
|
||||||
|
|
||||||
|
// clear forces and torques
|
||||||
|
|
||||||
|
memset(&f[0][0],0,nall*3*sizeof(double));
|
||||||
|
if (atom->torque_flag) memset(&t[0][0],0,nall*3*sizeof(double));
|
||||||
|
|
||||||
|
set_special(m);
|
||||||
|
|
||||||
|
if (!respaflag || (respaflag && respa->hybrid_compute[m])) {
|
||||||
|
|
||||||
|
// invoke compute() unless compute flag is turned off or
|
||||||
|
// outerflag is set and sub-style has a compute_outer() method
|
||||||
|
|
||||||
|
if (styles[m]->compute_flag == 0) continue;
|
||||||
|
if (outerflag && styles[m]->respa_enable)
|
||||||
|
styles[m]->compute_outer(eflag,vflag_substyle);
|
||||||
|
else styles[m]->compute(eflag,vflag_substyle);
|
||||||
|
}
|
||||||
|
|
||||||
|
// add scaled forces to global sum
|
||||||
|
const double scale = scaleval[m];
|
||||||
|
for (i = 0; i < nall; ++i) {
|
||||||
|
fsum[i][0] += scale*f[i][0];
|
||||||
|
fsum[i][1] += scale*f[i][1];
|
||||||
|
fsum[i][2] += scale*f[i][2];
|
||||||
|
if (atom->torque_flag) {
|
||||||
|
tsum[i][0] += scale*t[i][0];
|
||||||
|
tsum[i][1] += scale*t[i][1];
|
||||||
|
tsum[i][2] += scale*t[i][2];
|
||||||
|
}
|
||||||
|
}
|
||||||
|
|
||||||
|
restore_special(saved_special);
|
||||||
|
|
||||||
|
// jump to next sub-style if r-RESPA does not want global accumulated data
|
||||||
|
|
||||||
|
if (respaflag && !respa->tally_global) continue;
|
||||||
|
|
||||||
|
if (eflag_global) {
|
||||||
|
eng_vdwl += scale*styles[m]->eng_vdwl;
|
||||||
|
eng_coul += scale*styles[m]->eng_coul;
|
||||||
|
}
|
||||||
|
if (vflag_global) {
|
||||||
|
for (n = 0; n < 6; n++) virial[n] += scale*styles[m]->virial[n];
|
||||||
|
}
|
||||||
|
if (eflag_atom) {
|
||||||
|
n = atom->nlocal;
|
||||||
|
if (force->newton_pair) n += atom->nghost;
|
||||||
|
double *eatom_substyle = styles[m]->eatom;
|
||||||
|
for (i = 0; i < n; i++) eatom[i] += scale*eatom_substyle[i];
|
||||||
|
}
|
||||||
|
if (vflag_atom) {
|
||||||
|
n = atom->nlocal;
|
||||||
|
if (force->newton_pair) n += atom->nghost;
|
||||||
|
double **vatom_substyle = styles[m]->vatom;
|
||||||
|
for (i = 0; i < n; i++)
|
||||||
|
for (j = 0; j < 6; j++)
|
||||||
|
vatom[i][j] += scale*vatom_substyle[i][j];
|
||||||
|
}
|
||||||
|
|
||||||
|
// substyles may be CENTROID_SAME or CENTROID_AVAIL
|
||||||
|
|
||||||
|
if (cvflag_atom) {
|
||||||
|
n = atom->nlocal;
|
||||||
|
if (force->newton_pair) n += atom->nghost;
|
||||||
|
if (styles[m]->centroidstressflag == CENTROID_AVAIL) {
|
||||||
|
double **cvatom_substyle = styles[m]->cvatom;
|
||||||
|
for (i = 0; i < n; i++)
|
||||||
|
for (j = 0; j < 9; j++)
|
||||||
|
cvatom[i][j] += scale*cvatom_substyle[i][j];
|
||||||
|
} else {
|
||||||
|
double **vatom_substyle = styles[m]->vatom;
|
||||||
|
for (i = 0; i < n; i++) {
|
||||||
|
for (j = 0; j < 6; j++) {
|
||||||
|
cvatom[i][j] += scale*vatom_substyle[i][j];
|
||||||
|
}
|
||||||
|
for (j = 6; j < 9; j++) {
|
||||||
|
cvatom[i][j] += scale*vatom_substyle[i][j-3];
|
||||||
|
}
|
||||||
|
}
|
||||||
|
}
|
||||||
|
}
|
||||||
|
}
|
||||||
|
|
||||||
|
// copy accumulated scaled forces to original force array
|
||||||
|
|
||||||
|
for (i = 0; i < nall; ++i) {
|
||||||
|
f[i][0] = fsum[i][0];
|
||||||
|
f[i][1] = fsum[i][1];
|
||||||
|
f[i][2] = fsum[i][2];
|
||||||
|
if (atom->torque_flag) {
|
||||||
|
t[i][0] = tsum[i][0];
|
||||||
|
t[i][1] = tsum[i][1];
|
||||||
|
t[i][2] = tsum[i][2];
|
||||||
|
}
|
||||||
|
}
|
||||||
|
delete [] saved_special;
|
||||||
|
|
||||||
|
if (vflag_fdotr) virial_fdotr_compute();
|
||||||
|
}
|
||||||
|
|
||||||
|
/* ----------------------------------------------------------------------
|
||||||
|
create one pair style for each arg in list
|
||||||
|
------------------------------------------------------------------------- */
|
||||||
|
|
||||||
|
void PairHybridScaled::settings(int narg, char **arg)
|
||||||
|
{
|
||||||
|
if (narg < 1) error->all(FLERR,"Illegal pair_style command");
|
||||||
|
if (lmp->kokkos && !utils::strmatch(force->pair_style,"^hybrid.*/kk$"))
|
||||||
|
error->all(FLERR,fmt::format("Must use pair_style {}/kk with Kokkos",
|
||||||
|
force->pair_style));
|
||||||
|
|
||||||
|
if (atom->avec->forceclearflag)
|
||||||
|
error->all(FLERR,"Atom style is not compatible with pair_style hybrid/scaled");
|
||||||
|
|
||||||
|
// delete old lists, since cannot just change settings
|
||||||
|
|
||||||
|
if (nstyles > 0) {
|
||||||
|
for (int m = 0; m < nstyles; m++) {
|
||||||
|
delete styles[m];
|
||||||
|
delete [] keywords[m];
|
||||||
|
if (special_lj[m]) delete [] special_lj[m];
|
||||||
|
if (special_coul[m]) delete [] special_coul[m];
|
||||||
|
}
|
||||||
|
delete[] styles;
|
||||||
|
delete[] keywords;
|
||||||
|
delete[] multiple;
|
||||||
|
delete[] special_lj;
|
||||||
|
delete[] special_coul;
|
||||||
|
delete[] compute_tally;
|
||||||
|
delete[] scaleval;
|
||||||
|
delete[] scaleidx;
|
||||||
|
scalevars.clear();
|
||||||
|
}
|
||||||
|
|
||||||
|
if (allocated) {
|
||||||
|
memory->destroy(setflag);
|
||||||
|
memory->destroy(cutsq);
|
||||||
|
memory->destroy(cutghost);
|
||||||
|
memory->destroy(nmap);
|
||||||
|
memory->destroy(map);
|
||||||
|
}
|
||||||
|
allocated = 0;
|
||||||
|
|
||||||
|
// allocate list of sub-styles as big as possibly needed if no extra args
|
||||||
|
|
||||||
|
styles = new Pair*[narg];
|
||||||
|
keywords = new char*[narg];
|
||||||
|
multiple = new int[narg];
|
||||||
|
|
||||||
|
special_lj = new double*[narg];
|
||||||
|
special_coul = new double*[narg];
|
||||||
|
compute_tally = new int[narg];
|
||||||
|
|
||||||
|
scaleval = new double[narg];
|
||||||
|
scaleidx = new int[narg];
|
||||||
|
scalevars.reserve(narg);
|
||||||
|
|
||||||
|
// allocate each sub-style
|
||||||
|
// allocate uses suffix, but don't store suffix version in keywords,
|
||||||
|
// else syntax in coeff() will not match
|
||||||
|
// call settings() with set of args that are not pair style names
|
||||||
|
// use force->pair_map to determine which args these are
|
||||||
|
|
||||||
|
int iarg,jarg,dummy;
|
||||||
|
|
||||||
|
iarg = 0;
|
||||||
|
nstyles = 0;
|
||||||
|
while (iarg < narg-1) {
|
||||||
|
|
||||||
|
// first process scale factor or variable
|
||||||
|
// idx < 0 indicates constant value otherwise index in variable name list
|
||||||
|
|
||||||
|
double val = 0.0;
|
||||||
|
int idx = -1;
|
||||||
|
if (utils::strmatch(arg[iarg],"^v_")) {
|
||||||
|
for (std::size_t i=0; i < scalevars.size(); ++i) {
|
||||||
|
if (scalevars[i] == arg[iarg]+2) {
|
||||||
|
idx = i;
|
||||||
|
break;
|
||||||
|
}
|
||||||
|
}
|
||||||
|
if (idx < 0) {
|
||||||
|
idx = scalevars.size();
|
||||||
|
scalevars.push_back(arg[iarg]+2);
|
||||||
|
}
|
||||||
|
} else {
|
||||||
|
val = utils::numeric(FLERR,arg[iarg],false,lmp);
|
||||||
|
}
|
||||||
|
scaleval[nstyles] = val;
|
||||||
|
scaleidx[nstyles] = idx;
|
||||||
|
++iarg;
|
||||||
|
|
||||||
|
if (utils::strmatch(arg[iarg],"^hybrid"))
|
||||||
|
error->all(FLERR,"Pair style hybrid/scaled cannot have hybrid as an argument");
|
||||||
|
if (strcmp(arg[iarg],"none") == 0)
|
||||||
|
error->all(FLERR,"Pair style hybrid/scaled cannot have none as an argument");
|
||||||
|
|
||||||
|
styles[nstyles] = force->new_pair(arg[iarg],1,dummy);
|
||||||
|
force->store_style(keywords[nstyles],arg[iarg],0);
|
||||||
|
special_lj[nstyles] = special_coul[nstyles] = nullptr;
|
||||||
|
compute_tally[nstyles] = 1;
|
||||||
|
|
||||||
|
if ((((PairHybridScaled *)styles[nstyles])->suffix_flag
|
||||||
|
& (Suffix::INTEL|Suffix::GPU|Suffix::OMP)) != 0)
|
||||||
|
error->all(FLERR,"Pair style hybrid/scaled does not support "
|
||||||
|
"accelerator styles");
|
||||||
|
|
||||||
|
// determine list of arguments for pair style settings
|
||||||
|
// by looking for the next known pair style name.
|
||||||
|
|
||||||
|
jarg = iarg + 1;
|
||||||
|
while ((jarg < narg)
|
||||||
|
&& !force->pair_map->count(arg[jarg])
|
||||||
|
&& !lmp->match_style("pair",arg[jarg])) jarg++;
|
||||||
|
|
||||||
|
// decrement to account for scale factor except when last argument
|
||||||
|
|
||||||
|
if (jarg < narg) --jarg;
|
||||||
|
|
||||||
|
styles[nstyles]->settings(jarg-iarg-1,arg+iarg+1);
|
||||||
|
iarg = jarg;
|
||||||
|
nstyles++;
|
||||||
|
}
|
||||||
|
|
||||||
|
// multiple[i] = 1 to M if sub-style used multiple times, else 0
|
||||||
|
|
||||||
|
for (int i = 0; i < nstyles; i++) {
|
||||||
|
int count = 0;
|
||||||
|
for (int j = 0; j < nstyles; j++) {
|
||||||
|
if (strcmp(keywords[j],keywords[i]) == 0) count++;
|
||||||
|
if (j == i) multiple[i] = count;
|
||||||
|
}
|
||||||
|
if (count == 1) multiple[i] = 0;
|
||||||
|
}
|
||||||
|
|
||||||
|
// set pair flags from sub-style flags
|
||||||
|
|
||||||
|
flags();
|
||||||
|
}
|
||||||
|
|
||||||
|
/* ----------------------------------------------------------------------
|
||||||
|
call sub-style to compute single interaction
|
||||||
|
error if sub-style does not support single() call
|
||||||
|
since overlay could have multiple sub-styles, sum results explicitly
|
||||||
|
------------------------------------------------------------------------- */
|
||||||
|
|
||||||
|
double PairHybridScaled::single(int i, int j, int itype, int jtype, double rsq,
|
||||||
|
double factor_coul, double factor_lj, double &fforce)
|
||||||
|
{
|
||||||
|
if (nmap[itype][jtype] == 0)
|
||||||
|
error->one(FLERR,"Invoked pair single on pair style none");
|
||||||
|
|
||||||
|
// update scale values from variables where needed
|
||||||
|
|
||||||
|
const int nvars = scalevars.size();
|
||||||
|
if (nvars > 0) {
|
||||||
|
double *vals = new double[nvars];
|
||||||
|
for (i = 0; i < nvars; ++i) {
|
||||||
|
j = input->variable->find(scalevars[i].c_str());
|
||||||
|
vals[i] = input->variable->compute_equal(j);
|
||||||
|
}
|
||||||
|
for (i = 0; i < nstyles; ++i) {
|
||||||
|
if (scaleidx[i] >= 0)
|
||||||
|
scaleval[i] = vals[scaleidx[i]];
|
||||||
|
}
|
||||||
|
delete[] vals;
|
||||||
|
}
|
||||||
|
|
||||||
|
double fone;
|
||||||
|
fforce = 0.0;
|
||||||
|
double esum = 0.0;
|
||||||
|
double scale;
|
||||||
|
|
||||||
|
for (int m = 0; m < nmap[itype][jtype]; m++) {
|
||||||
|
if (rsq < styles[map[itype][jtype][m]]->cutsq[itype][jtype]) {
|
||||||
|
if (styles[map[itype][jtype][m]]->single_enable == 0)
|
||||||
|
error->one(FLERR,"Pair hybrid sub-style does not support single call");
|
||||||
|
|
||||||
|
if ((special_lj[map[itype][jtype][m]] != nullptr) ||
|
||||||
|
(special_coul[map[itype][jtype][m]] != nullptr))
|
||||||
|
error->one(FLERR,"Pair hybrid single calls do not support"
|
||||||
|
" per sub-style special bond values");
|
||||||
|
|
||||||
|
scale = scaleval[map[itype][jtype][m]];
|
||||||
|
esum += scale * styles[map[itype][jtype][m]]->single(i,j,itype,jtype,rsq,
|
||||||
|
factor_coul,factor_lj,fone);
|
||||||
|
fforce += scale * fone;
|
||||||
|
}
|
||||||
|
}
|
||||||
|
|
||||||
|
if (single_extra) copy_svector(itype,jtype);
|
||||||
|
return esum;
|
||||||
|
}
|
||||||
|
|
||||||
|
/* ----------------------------------------------------------------------
|
||||||
|
set coeffs for one or more type pairs
|
||||||
|
------------------------------------------------------------------------- */
|
||||||
|
|
||||||
|
void PairHybridScaled::coeff(int narg, char **arg)
|
||||||
|
{
|
||||||
|
if (narg < 3) error->all(FLERR,"Incorrect args for pair coefficients");
|
||||||
|
if (!allocated) allocate();
|
||||||
|
|
||||||
|
int ilo,ihi,jlo,jhi;
|
||||||
|
utils::bounds(FLERR,arg[0],1,atom->ntypes,ilo,ihi,error);
|
||||||
|
utils::bounds(FLERR,arg[1],1,atom->ntypes,jlo,jhi,error);
|
||||||
|
|
||||||
|
// 3rd arg = pair sub-style name
|
||||||
|
// 4th arg = pair sub-style index if name used multiple times
|
||||||
|
// allow for "none" as valid sub-style name
|
||||||
|
|
||||||
|
int multflag;
|
||||||
|
int m;
|
||||||
|
|
||||||
|
for (m = 0; m < nstyles; m++) {
|
||||||
|
multflag = 0;
|
||||||
|
if (strcmp(arg[2],keywords[m]) == 0) {
|
||||||
|
if (multiple[m]) {
|
||||||
|
multflag = 1;
|
||||||
|
if (narg < 4) error->all(FLERR,"Incorrect args for pair coefficients");
|
||||||
|
if (!isdigit(arg[3][0]))
|
||||||
|
error->all(FLERR,"Incorrect args for pair coefficients");
|
||||||
|
int index = utils::inumeric(FLERR,arg[3],false,lmp);
|
||||||
|
if (index == multiple[m]) break;
|
||||||
|
else continue;
|
||||||
|
} else break;
|
||||||
|
}
|
||||||
|
}
|
||||||
|
|
||||||
|
int none = 0;
|
||||||
|
if (m == nstyles) {
|
||||||
|
if (strcmp(arg[2],"none") == 0) none = 1;
|
||||||
|
else error->all(FLERR,"Pair coeff for hybrid has invalid style");
|
||||||
|
}
|
||||||
|
|
||||||
|
// move 1st/2nd args to 2nd/3rd args
|
||||||
|
// if multflag: move 1st/2nd args to 3rd/4th args
|
||||||
|
// just copy ptrs, since arg[] points into original input line
|
||||||
|
|
||||||
|
arg[2+multflag] = arg[1];
|
||||||
|
arg[1+multflag] = arg[0];
|
||||||
|
|
||||||
|
// invoke sub-style coeff() starting with 1st remaining arg
|
||||||
|
|
||||||
|
if (!none) styles[m]->coeff(narg-1-multflag,&arg[1+multflag]);
|
||||||
|
|
||||||
|
// set setflag and which type pairs map to which sub-style
|
||||||
|
// if sub-style is none: set hybrid subflag, wipe out map
|
||||||
|
// else: set hybrid setflag & map only if substyle setflag is set
|
||||||
|
// if sub-style is new for type pair, add as multiple mapping
|
||||||
|
// if sub-style exists for type pair, don't add, just update coeffs
|
||||||
|
|
||||||
|
int count = 0;
|
||||||
|
for (int i = ilo; i <= ihi; i++) {
|
||||||
|
for (int j = MAX(jlo,i); j <= jhi; j++) {
|
||||||
|
if (none) {
|
||||||
|
setflag[i][j] = 1;
|
||||||
|
nmap[i][j] = 0;
|
||||||
|
count++;
|
||||||
|
} else if (styles[m]->setflag[i][j]) {
|
||||||
|
int k;
|
||||||
|
for (k = 0; k < nmap[i][j]; k++)
|
||||||
|
if (map[i][j][k] == m) break;
|
||||||
|
if (k == nmap[i][j]) map[i][j][nmap[i][j]++] = m;
|
||||||
|
setflag[i][j] = 1;
|
||||||
|
count++;
|
||||||
|
}
|
||||||
|
}
|
||||||
|
}
|
||||||
|
|
||||||
|
if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients");
|
||||||
|
}
|
||||||
|
|
||||||
|
/* ----------------------------------------------------------------------
|
||||||
|
proc 0 writes to restart file
|
||||||
|
------------------------------------------------------------------------- */
|
||||||
|
|
||||||
|
void PairHybridScaled::write_restart(FILE *fp)
|
||||||
|
{
|
||||||
|
PairHybrid::write_restart(fp);
|
||||||
|
|
||||||
|
fwrite(scaleval,sizeof(double),nstyles,fp);
|
||||||
|
fwrite(scaleidx,sizeof(int),nstyles,fp);
|
||||||
|
|
||||||
|
int n = scalevars.size();
|
||||||
|
fwrite(&n,sizeof(int),1,fp);
|
||||||
|
for (auto var : scalevars) {
|
||||||
|
n = var.size() + 1;
|
||||||
|
fwrite(&n,sizeof(int),1,fp);
|
||||||
|
fwrite(var.c_str(),sizeof(char),n,fp);
|
||||||
|
}
|
||||||
|
}
|
||||||
|
|
||||||
|
/* ----------------------------------------------------------------------
|
||||||
|
proc 0 reads from restart file, bcasts
|
||||||
|
------------------------------------------------------------------------- */
|
||||||
|
|
||||||
|
void PairHybridScaled::read_restart(FILE *fp)
|
||||||
|
{
|
||||||
|
PairHybrid::read_restart(fp);
|
||||||
|
|
||||||
|
delete[] scaleval;
|
||||||
|
delete[] scaleidx;
|
||||||
|
scalevars.clear();
|
||||||
|
scaleval = new double[nstyles];
|
||||||
|
scaleidx = new int[nstyles];
|
||||||
|
|
||||||
|
int n, me = comm->me;
|
||||||
|
if (me == 0) {
|
||||||
|
utils::sfread(FLERR,scaleval,sizeof(double),nstyles,fp,nullptr,error);
|
||||||
|
utils::sfread(FLERR,scaleidx,sizeof(int),nstyles,fp,nullptr,error);
|
||||||
|
}
|
||||||
|
MPI_Bcast(scaleval,nstyles,MPI_DOUBLE,0,world);
|
||||||
|
MPI_Bcast(scaleidx,nstyles,MPI_INT,0,world);
|
||||||
|
|
||||||
|
char *tmp;
|
||||||
|
if (me == 0) utils::sfread(FLERR,&n,sizeof(int),1,fp,nullptr,error);
|
||||||
|
MPI_Bcast(&n,1,MPI_INT,0,world);
|
||||||
|
scalevars.resize(n);
|
||||||
|
for (size_t j=0; j < scalevars.size(); ++j) {
|
||||||
|
if (me == 0) utils::sfread(FLERR,&n,sizeof(int),1,fp,nullptr,error);
|
||||||
|
MPI_Bcast(&n,1,MPI_INT,0,world);
|
||||||
|
tmp = new char[n];
|
||||||
|
if (me == 0) utils::sfread(FLERR,tmp,sizeof(char),n,fp,nullptr,error);
|
||||||
|
MPI_Bcast(tmp,n,MPI_CHAR,0,world);
|
||||||
|
scalevars[j] = tmp;
|
||||||
|
delete[] tmp;
|
||||||
|
}
|
||||||
|
}
|
||||||
|
|
||||||
|
/* ----------------------------------------------------------------------
|
||||||
|
we need to handle Pair::svector special for hybrid/scaled
|
||||||
|
------------------------------------------------------------------------- */
|
||||||
|
|
||||||
|
void PairHybridScaled::init_svector()
|
||||||
|
{
|
||||||
|
// single_extra = list all sub-style single_extra
|
||||||
|
// allocate svector
|
||||||
|
|
||||||
|
single_extra = 0;
|
||||||
|
for (int m = 0; m < nstyles; m++)
|
||||||
|
single_extra += styles[m]->single_extra;
|
||||||
|
|
||||||
|
if (single_extra) {
|
||||||
|
delete [] svector;
|
||||||
|
svector = new double[single_extra];
|
||||||
|
}
|
||||||
|
}
|
||||||
|
|
||||||
|
/* ----------------------------------------------------------------------
|
||||||
|
we need to handle Pair::svector special for hybrid/scaled
|
||||||
|
------------------------------------------------------------------------- */
|
||||||
|
|
||||||
|
void PairHybridScaled::copy_svector(int itype, int jtype)
|
||||||
|
{
|
||||||
|
int n=0;
|
||||||
|
Pair *this_style;
|
||||||
|
|
||||||
|
// fill svector array.
|
||||||
|
// copy data from active styles and use 0.0 for inactive ones
|
||||||
|
for (int m = 0; m < nstyles; m++) {
|
||||||
|
for (int k = 0; k < nmap[itype][jtype]; ++k) {
|
||||||
|
if (m == map[itype][jtype][k]) {
|
||||||
|
this_style = styles[m];
|
||||||
|
} else {
|
||||||
|
this_style = nullptr;
|
||||||
|
}
|
||||||
|
}
|
||||||
|
for (int l = 0; l < styles[m]->single_extra; ++l) {
|
||||||
|
if (this_style) {
|
||||||
|
svector[n++] = this_style->svector[l];
|
||||||
|
} else {
|
||||||
|
svector[n++] = 0.0;
|
||||||
|
}
|
||||||
|
}
|
||||||
|
}
|
||||||
|
}
|
||||||
68
src/pair_hybrid_scaled.h
Normal file
68
src/pair_hybrid_scaled.h
Normal file
@ -0,0 +1,68 @@
|
|||||||
|
/* -*- c++ -*- ----------------------------------------------------------
|
||||||
|
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
|
||||||
|
http://lammps.sandia.gov, Sandia National Laboratories
|
||||||
|
Steve Plimpton, sjplimp@sandia.gov
|
||||||
|
|
||||||
|
Copyright (2003) Sandia Corporation. Under the terms of Contract
|
||||||
|
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
|
||||||
|
certain rights in this software. This software is distributed under
|
||||||
|
the GNU General Public License.
|
||||||
|
|
||||||
|
See the README file in the top-level LAMMPS directory.
|
||||||
|
------------------------------------------------------------------------- */
|
||||||
|
|
||||||
|
#ifdef PAIR_CLASS
|
||||||
|
|
||||||
|
PairStyle(hybrid/scaled,PairHybridScaled)
|
||||||
|
|
||||||
|
#else
|
||||||
|
|
||||||
|
#ifndef LMP_PAIR_HYBRID_SCALED_H
|
||||||
|
#define LMP_PAIR_HYBRID_SCALED_H
|
||||||
|
|
||||||
|
#include "pair_hybrid.h"
|
||||||
|
|
||||||
|
#include <string>
|
||||||
|
#include <vector>
|
||||||
|
|
||||||
|
namespace LAMMPS_NS {
|
||||||
|
|
||||||
|
class PairHybridScaled : public PairHybrid {
|
||||||
|
public:
|
||||||
|
PairHybridScaled(class LAMMPS *);
|
||||||
|
virtual ~PairHybridScaled();
|
||||||
|
virtual void compute(int, int);
|
||||||
|
virtual void settings(int, char**);
|
||||||
|
virtual void coeff(int, char **);
|
||||||
|
|
||||||
|
virtual void write_restart(FILE *);
|
||||||
|
virtual void read_restart(FILE *);
|
||||||
|
virtual double single(int, int, int, int, double, double, double, double &);
|
||||||
|
|
||||||
|
void init_svector();
|
||||||
|
void copy_svector(int,int);
|
||||||
|
|
||||||
|
protected:
|
||||||
|
double **fsum, **tsum;
|
||||||
|
double *scaleval;
|
||||||
|
int *scaleidx;
|
||||||
|
std::vector<std::string> scalevars;
|
||||||
|
int nmaxfsum;
|
||||||
|
};
|
||||||
|
|
||||||
|
}
|
||||||
|
|
||||||
|
#endif
|
||||||
|
#endif
|
||||||
|
|
||||||
|
/* ERROR/WARNING messages:
|
||||||
|
|
||||||
|
E: Incorrect args for pair coefficients
|
||||||
|
|
||||||
|
Self-explanatory. Check the input script or data file.
|
||||||
|
|
||||||
|
E: Pair coeff for hybrid has invalid style
|
||||||
|
|
||||||
|
Style in pair coeff must have been listed in pair_style command.
|
||||||
|
|
||||||
|
*/
|
||||||
@ -25,7 +25,6 @@
|
|||||||
|
|
||||||
#include "atom.h"
|
#include "atom.h"
|
||||||
#include "compute.h"
|
#include "compute.h"
|
||||||
#include "fmt/format.h"
|
|
||||||
#include "force.h"
|
#include "force.h"
|
||||||
#include "info.h"
|
#include "info.h"
|
||||||
#include "input.h"
|
#include "input.h"
|
||||||
|
|||||||
@ -1,7 +1,8 @@
|
|||||||
---
|
---
|
||||||
lammps_version: 10 Feb 2021
|
lammps_version: 8 Apr 2021
|
||||||
date_generated: Fri Feb 26 23:08:42 2021
|
date_generated: Sat Apr 10 00:22:24 2021
|
||||||
epsilon: 1e-13
|
epsilon: 1e-13
|
||||||
|
skip_tests:
|
||||||
prerequisites: ! |
|
prerequisites: ! |
|
||||||
atom full
|
atom full
|
||||||
pair coul/cut
|
pair coul/cut
|
||||||
@ -11,17 +12,22 @@ post_commands: ! |
|
|||||||
input_file: in.fourmol
|
input_file: in.fourmol
|
||||||
pair_style: coul/cut 8.0
|
pair_style: coul/cut 8.0
|
||||||
pair_coeff: ! |
|
pair_coeff: ! |
|
||||||
* *
|
1 1
|
||||||
|
2 2 7.0
|
||||||
|
2 3 7.5
|
||||||
|
3 3
|
||||||
|
4 4 8.0
|
||||||
|
5 5
|
||||||
extract: ! |
|
extract: ! |
|
||||||
cut_coul 2
|
cut_coul 2
|
||||||
natoms: 29
|
natoms: 29
|
||||||
init_vdwl: 0
|
init_vdwl: 0
|
||||||
init_coul: -127.494586297384
|
init_coul: -93.55664334073657
|
||||||
init_stress: ! |-
|
init_stress: ! |-
|
||||||
-2.6824547034957277e+01 -4.3162775104089022e+01 -5.7507264158338124e+01 -8.2055093564543602e-01 -7.9072701063929465e+00 3.0552092014126533e+00
|
-2.0535385669481379e+01 -1.6145387915767863e+01 -5.6875869755487301e+01 -4.1550674863524968e+00 -7.0519267473420957e+00 2.6305371873347489e+00
|
||||||
init_forces: ! |2
|
init_forces: ! |2
|
||||||
1 2.2407335289699457e+00 -5.8916421262140251e-02 4.2668639853362533e-01
|
1 2.2407335289699457e+00 -5.8916421262140251e-02 4.2668639853362533e-01
|
||||||
2 3.0979928510686561e-01 -2.1737695778193569e+00 -1.8762407787145119e+00
|
2 -1.2152150177208687e-01 -3.4650575893033708e+00 -1.3360477574570087e+00
|
||||||
3 -1.5509825092714681e-02 -8.6264917303471161e-02 3.0367577692877928e-02
|
3 -1.5509825092714681e-02 -8.6264917303471161e-02 3.0367577692877928e-02
|
||||||
4 5.1555686582278520e-02 1.0144901459000669e-02 -3.0866112200648410e-01
|
4 5.1555686582278520e-02 1.0144901459000669e-02 -3.0866112200648410e-01
|
||||||
5 -3.9871973553557233e-01 7.0523075214913145e-01 -7.8022318023030612e-02
|
5 -3.9871973553557233e-01 7.0523075214913145e-01 -7.8022318023030612e-02
|
||||||
@ -30,57 +36,57 @@ init_forces: ! |2
|
|||||||
8 -1.7087898110045159e+00 4.1818078578969917e+00 2.4290227133489601e+00
|
8 -1.7087898110045159e+00 4.1818078578969917e+00 2.4290227133489601e+00
|
||||||
9 1.8279010754687195e+00 -5.6724899047236770e+00 1.6512690951588267e+00
|
9 1.8279010754687195e+00 -5.6724899047236770e+00 1.6512690951588267e+00
|
||||||
10 -2.9363989744075952e-01 4.2512276557131090e-01 -2.0317384271111175e-01
|
10 -2.9363989744075952e-01 4.2512276557131090e-01 -2.0317384271111175e-01
|
||||||
11 -9.8868358921602750e-01 1.1284880357946445e+00 -5.3995772876854398e-01
|
11 -9.6854530039287257e-01 1.2818484089934798e+00 -4.0964874266313867e-01
|
||||||
12 3.3104189805348057e+00 -7.6522029601079322e-01 1.2706541181424338e+00
|
12 3.3104189805348057e+00 -7.6522029601079322e-01 1.2706541181424338e+00
|
||||||
13 -3.8231563183336364e-01 -1.1565866576649098e-02 -8.7140102078706039e-03
|
13 -3.0889352958622951e-01 2.5103266106999866e-01 1.0669227367631845e-01
|
||||||
14 -1.2285578202646528e+00 4.4726948380599840e-01 -1.5341285475604788e-02
|
14 -1.2634615134073266e+00 5.9356329877397740e-01 2.0097321421686021e-01
|
||||||
15 2.2085158688210516e-01 -1.6336214445566244e-01 -9.6577522905262758e-01
|
15 3.4164194917662777e-01 -1.3968217225075463e-02 -1.0754490238146823e+00
|
||||||
16 -1.0515762083518698e+00 -3.6728607969167482e-01 2.7987602083946292e+00
|
16 -1.0515762083518698e+00 -3.6728607969167482e-01 2.7987602083946292e+00
|
||||||
17 -2.3442527695736954e+00 6.0494781225943264e+00 -7.7669898420813883e+00
|
17 -2.4272925242862877e+00 5.1482976415440387e+00 -6.9745861917436480e+00
|
||||||
18 1.2747707302049942e+00 6.6751091235431907e+00 -9.9139029454048035e+00
|
18 -3.3422585449197340e-01 1.0468316830549977e+01 -9.5556804718861983e+00
|
||||||
19 1.6181330640335625e+00 -1.6591712461142003e+00 5.6543694708933723e+00
|
19 1.8166530000757015e+00 -1.4461616747597046e+00 7.5536140661465714e+00
|
||||||
20 -3.4516847879389365e+00 -3.1783992642977736e+00 4.2589367844805865e+00
|
20 -3.2356613999008608e+00 -3.8668819868868143e+00 5.3737386596536343e+00
|
||||||
21 2.4909407783496178e+00 1.4847928289095484e+00 -1.0503546063193097e+01
|
21 4.0222635030104259e+00 1.6132349119387515e+00 -1.0241718963154419e+01
|
||||||
22 1.4973505700836185e+00 1.0712683327319574e+00 6.7413935914321712e+00
|
22 1.4374544034911272e+00 -9.5656370964487103e-01 6.5980789669241569e+00
|
||||||
23 -4.4865766347042468e+00 -3.8185091520236116e+00 4.2817682561025867e+00
|
23 -4.4376821117692176e+00 -3.8947548010087796e+00 4.1208787227921038e+00
|
||||||
24 -2.4197806588078703e+00 9.8687406957238029e+00 -2.3585711007230041e+00
|
24 -1.5247815933638265e+00 1.1713843272625617e+01 -6.0248223323521604e+00
|
||||||
25 3.5804022684917332e+00 -3.1080767536674005e+00 3.9458463586096970e+00
|
25 3.1898863386468577e+00 -4.1364515802851436e+00 3.9097585091440594e+00
|
||||||
26 -2.0751789623087848e+00 -7.6352193307876766e+00 -4.5052467808202223e-01
|
26 -2.2629415636619381e+00 -8.5609820249335087e+00 -1.1581224704665538e+00
|
||||||
27 -2.8475395052833852e+00 1.1111959093179417e+01 -4.4252374188335644e+00
|
27 -3.6829593583586151e+00 1.0444039166475267e+01 -3.7821850434646627e+00
|
||||||
28 4.8464204075747359e+00 -5.2910383050538492e+00 4.0808901405648896e+00
|
28 5.4031537104784855e+00 -4.4754845440910707e+00 3.6816742644554843e+00
|
||||||
29 -1.2636120082903082e+00 -6.1719354975176035e+00 9.2219267915908476e-01
|
29 -1.2926003313820287e+00 -6.0718114858636643e+00 7.3448520698640607e-02
|
||||||
run_vdwl: 0
|
run_vdwl: 0
|
||||||
run_coul: -127.551092913469
|
run_coul: -93.61491356191763
|
||||||
run_stress: ! |-
|
run_stress: ! |-
|
||||||
-2.6928416018548067e+01 -4.3177725729834854e+01 -5.7444951165085541e+01 -8.5814323779813129e-01 -7.9912081348585087e+00 2.9897259857467389e+00
|
-2.0637957613066451e+01 -1.6150296923318230e+01 -5.6826659025532969e+01 -4.1943798944102859e+00 -7.1336719665040942e+00 2.5570315775315215e+00
|
||||||
run_forces: ! |2
|
run_forces: ! |2
|
||||||
1 2.2424368291189611e+00 -5.7157845887417236e-02 4.3210281185121069e-01
|
1 2.2425199864949272e+00 -5.7185268117056043e-02 4.3203484436437956e-01
|
||||||
2 3.0183044940246062e-01 -2.1770211242302246e+00 -1.8796316672405435e+00
|
2 -1.2953282231918894e-01 -3.4675950045872330e+00 -1.3398768542921780e+00
|
||||||
3 -1.5579134024760494e-02 -8.6577075665555045e-02 3.0374580927846943e-02
|
3 -1.5576933865004368e-02 -8.6576616933096762e-02 3.0374805119446222e-02
|
||||||
4 5.2605597845996610e-02 1.0081774332824270e-02 -3.0969764881211892e-01
|
4 5.2594937495592908e-02 1.0083837924927244e-02 -3.0970246073870022e-01
|
||||||
5 -3.9802063955902828e-01 7.0541551998225649e-01 -7.9105180426906119e-02
|
5 -3.9802884083965534e-01 7.0541446618110337e-01 -7.9104505633399519e-02
|
||||||
6 2.0115016302231399e+00 -3.7433268305651115e+00 -2.9688564502920158e+00
|
6 2.0114733380305516e+00 -3.7433607398217483e+00 -2.9688665724203247e+00
|
||||||
7 -3.2650169036425236e-01 7.4540116984953042e-01 3.8864116015671808e+00
|
7 -3.2646062589844127e-01 7.4545113602886504e-01 3.8864515374233779e+00
|
||||||
8 -1.6992053224967520e+00 4.1770597030834642e+00 2.4329396564406349e+00
|
8 -1.6992144552176487e+00 4.1770867949498349e+00 2.4329479646797592e+00
|
||||||
9 1.8250267620013743e+00 -5.6775189439742455e+00 1.6562371734234631e+00
|
9 1.8250302102601557e+00 -5.6775183441065051e+00 1.6562334058459376e+00
|
||||||
10 -2.9411864176775349e-01 4.2484150168808632e-01 -2.0454722162066086e-01
|
10 -2.9411499784567297e-01 4.2483825717579743e-01 -2.0454944575981404e-01
|
||||||
11 -9.8864600485826815e-01 1.1292383541031983e+00 -5.3894807546123469e-01
|
11 -9.6852892734814910e-01 1.2825160904684365e+00 -4.0863298208468957e-01
|
||||||
12 3.3107287761242974e+00 -7.6414239662660099e-01 1.2747075215620911e+00
|
12 3.3107072705734946e+00 -7.6411402305007570e-01 1.2747076834264663e+00
|
||||||
13 -3.8336813011366144e-01 -1.2486400314578122e-02 -9.4718485253563467e-03
|
13 -3.0999843695510060e-01 2.5003385487095964e-01 1.0600468871727173e-01
|
||||||
14 -1.2290837060322926e+00 4.4862678961891689e-01 -1.5069551071827086e-02
|
14 -1.2638813019667337e+00 5.9487350384637094e-01 2.0105698487957110e-01
|
||||||
15 2.2244012017801007e-01 -1.6546887582342559e-01 -9.6944707732754809e-01
|
15 3.4335793714273627e-01 -1.5950553742170387e-02 -1.0791712067698431e+00
|
||||||
16 -1.0531155341397860e+00 -3.6654926990083037e-01 2.7960996028622298e+00
|
16 -1.0530808398954454e+00 -3.6657367999349177e-01 2.7960862384014673e+00
|
||||||
17 -2.3452245945824948e+00 6.0586966641613316e+00 -7.7701709031633026e+00
|
17 -2.4285042656947571e+00 5.1576639561985473e+00 -6.9782029543394053e+00
|
||||||
18 1.2287925114358347e+00 6.6283596097346500e+00 -9.8694991818018014e+00
|
18 -3.7929628350149169e-01 1.0420786070107907e+01 -9.5123267863543006e+00
|
||||||
19 1.6548495610099294e+00 -1.6299328734082061e+00 5.6681416753764280e+00
|
19 1.8527235581340016e+00 -1.4163845910512083e+00 7.5667871079591533e+00
|
||||||
20 -3.4405939298489487e+00 -3.1595057592530829e+00 4.2031829943411507e+00
|
20 -3.2257007148929735e+00 -3.8484754900366887e+00 5.3176481256299590e+00
|
||||||
21 2.4999236613139768e+00 1.4581441593082431e+00 -1.0498791509490704e+01
|
21 4.0318672433929734e+00 1.5871903248026678e+00 -1.0237421892763503e+01
|
||||||
22 1.5230738475837411e+00 1.0948611353935194e+00 6.7461577757855986e+00
|
22 1.4629760972442929e+00 -9.3386175185967235e-01 6.6032592166314519e+00
|
||||||
23 -4.5208030817248321e+00 -3.8176488387685179e+00 4.2715025892256220e+00
|
23 -4.4717803858275476e+00 -3.8939153227171523e+00 4.1111064353488365e+00
|
||||||
24 -2.4424910840260479e+00 9.8889784537097576e+00 -2.3784455147561552e+00
|
24 -1.5477331915053858e+00 1.1733740828713346e+01 -6.0432763590713154e+00
|
||||||
25 3.6199382208005479e+00 -3.1023007862101899e+00 3.9803408068580102e+00
|
25 3.2290132418876336e+00 -4.1305242042670889e+00 3.9442459043882159e+00
|
||||||
26 -2.0901080780170158e+00 -7.6586474495008154e+00 -4.6300658746615819e-01
|
26 -2.2770020178904948e+00 -8.5834251121651697e+00 -1.1704818988226089e+00
|
||||||
27 -2.8661140489132810e+00 1.1127847846706011e+01 -4.4084385064798797e+00
|
27 -3.7015228676694329e+00 1.0459984537547431e+01 -3.7654963783953805e+00
|
||||||
28 4.8657388732889295e+00 -5.2969930881855793e+00 4.0790567237989928e+00
|
28 5.4222452431134922e+00 -4.4818388539753489e+00 3.6800169942739531e+00
|
||||||
29 -1.2659132198580254e+00 -6.1822751233574085e+00 9.0587140991575621e-01
|
29 -1.2945511546367356e+00 -6.0823641023924875e+00 5.8148360356210294e-02
|
||||||
...
|
...
|
||||||
|
|||||||
85
unittest/force-styles/tests/mol-pair-coul_cut_global.yaml
Normal file
85
unittest/force-styles/tests/mol-pair-coul_cut_global.yaml
Normal file
@ -0,0 +1,85 @@
|
|||||||
|
---
|
||||||
|
lammps_version: 10 Feb 2021
|
||||||
|
date_generated: Fri Feb 26 23:08:42 2021
|
||||||
|
epsilon: 1e-13
|
||||||
|
prerequisites: ! |
|
||||||
|
atom full
|
||||||
|
pair coul/cut/global
|
||||||
|
pre_commands: ! ""
|
||||||
|
post_commands: ! ""
|
||||||
|
input_file: in.fourmol
|
||||||
|
pair_style: coul/cut/global 8.0
|
||||||
|
pair_coeff: ! |
|
||||||
|
* *
|
||||||
|
extract: ! |
|
||||||
|
cut_coul 0
|
||||||
|
natoms: 29
|
||||||
|
init_vdwl: 0
|
||||||
|
init_coul: -127.494586297384
|
||||||
|
init_stress: ! |-
|
||||||
|
-2.6824547034957277e+01 -4.3162775104089022e+01 -5.7507264158338124e+01 -8.2055093564543602e-01 -7.9072701063929465e+00 3.0552092014126533e+00
|
||||||
|
init_forces: ! |2
|
||||||
|
1 2.2407335289699457e+00 -5.8916421262140251e-02 4.2668639853362533e-01
|
||||||
|
2 3.0979928510686561e-01 -2.1737695778193569e+00 -1.8762407787145119e+00
|
||||||
|
3 -1.5509825092714681e-02 -8.6264917303471161e-02 3.0367577692877928e-02
|
||||||
|
4 5.1555686582278520e-02 1.0144901459000669e-02 -3.0866112200648410e-01
|
||||||
|
5 -3.9871973553557233e-01 7.0523075214913145e-01 -7.8022318023030612e-02
|
||||||
|
6 2.0159901805654243e+00 -3.7483112004912753e+00 -2.9733937038705189e+00
|
||||||
|
7 -3.2885029720170206e-01 7.5012396443748963e-01 3.8958946746344409e+00
|
||||||
|
8 -1.7087898110045159e+00 4.1818078578969917e+00 2.4290227133489601e+00
|
||||||
|
9 1.8279010754687195e+00 -5.6724899047236770e+00 1.6512690951588267e+00
|
||||||
|
10 -2.9363989744075952e-01 4.2512276557131090e-01 -2.0317384271111175e-01
|
||||||
|
11 -9.8868358921602750e-01 1.1284880357946445e+00 -5.3995772876854398e-01
|
||||||
|
12 3.3104189805348057e+00 -7.6522029601079322e-01 1.2706541181424338e+00
|
||||||
|
13 -3.8231563183336364e-01 -1.1565866576649098e-02 -8.7140102078706039e-03
|
||||||
|
14 -1.2285578202646528e+00 4.4726948380599840e-01 -1.5341285475604788e-02
|
||||||
|
15 2.2085158688210516e-01 -1.6336214445566244e-01 -9.6577522905262758e-01
|
||||||
|
16 -1.0515762083518698e+00 -3.6728607969167482e-01 2.7987602083946292e+00
|
||||||
|
17 -2.3442527695736954e+00 6.0494781225943264e+00 -7.7669898420813883e+00
|
||||||
|
18 1.2747707302049942e+00 6.6751091235431907e+00 -9.9139029454048035e+00
|
||||||
|
19 1.6181330640335625e+00 -1.6591712461142003e+00 5.6543694708933723e+00
|
||||||
|
20 -3.4516847879389365e+00 -3.1783992642977736e+00 4.2589367844805865e+00
|
||||||
|
21 2.4909407783496178e+00 1.4847928289095484e+00 -1.0503546063193097e+01
|
||||||
|
22 1.4973505700836185e+00 1.0712683327319574e+00 6.7413935914321712e+00
|
||||||
|
23 -4.4865766347042468e+00 -3.8185091520236116e+00 4.2817682561025867e+00
|
||||||
|
24 -2.4197806588078703e+00 9.8687406957238029e+00 -2.3585711007230041e+00
|
||||||
|
25 3.5804022684917332e+00 -3.1080767536674005e+00 3.9458463586096970e+00
|
||||||
|
26 -2.0751789623087848e+00 -7.6352193307876766e+00 -4.5052467808202223e-01
|
||||||
|
27 -2.8475395052833852e+00 1.1111959093179417e+01 -4.4252374188335644e+00
|
||||||
|
28 4.8464204075747359e+00 -5.2910383050538492e+00 4.0808901405648896e+00
|
||||||
|
29 -1.2636120082903082e+00 -6.1719354975176035e+00 9.2219267915908476e-01
|
||||||
|
run_vdwl: 0
|
||||||
|
run_coul: -127.551092913469
|
||||||
|
run_stress: ! |-
|
||||||
|
-2.6928416018548067e+01 -4.3177725729834854e+01 -5.7444951165085541e+01 -8.5814323779813129e-01 -7.9912081348585087e+00 2.9897259857467389e+00
|
||||||
|
run_forces: ! |2
|
||||||
|
1 2.2424368291189611e+00 -5.7157845887417236e-02 4.3210281185121069e-01
|
||||||
|
2 3.0183044940246062e-01 -2.1770211242302246e+00 -1.8796316672405435e+00
|
||||||
|
3 -1.5579134024760494e-02 -8.6577075665555045e-02 3.0374580927846943e-02
|
||||||
|
4 5.2605597845996610e-02 1.0081774332824270e-02 -3.0969764881211892e-01
|
||||||
|
5 -3.9802063955902828e-01 7.0541551998225649e-01 -7.9105180426906119e-02
|
||||||
|
6 2.0115016302231399e+00 -3.7433268305651115e+00 -2.9688564502920158e+00
|
||||||
|
7 -3.2650169036425236e-01 7.4540116984953042e-01 3.8864116015671808e+00
|
||||||
|
8 -1.6992053224967520e+00 4.1770597030834642e+00 2.4329396564406349e+00
|
||||||
|
9 1.8250267620013743e+00 -5.6775189439742455e+00 1.6562371734234631e+00
|
||||||
|
10 -2.9411864176775349e-01 4.2484150168808632e-01 -2.0454722162066086e-01
|
||||||
|
11 -9.8864600485826815e-01 1.1292383541031983e+00 -5.3894807546123469e-01
|
||||||
|
12 3.3107287761242974e+00 -7.6414239662660099e-01 1.2747075215620911e+00
|
||||||
|
13 -3.8336813011366144e-01 -1.2486400314578122e-02 -9.4718485253563467e-03
|
||||||
|
14 -1.2290837060322926e+00 4.4862678961891689e-01 -1.5069551071827086e-02
|
||||||
|
15 2.2244012017801007e-01 -1.6546887582342559e-01 -9.6944707732754809e-01
|
||||||
|
16 -1.0531155341397860e+00 -3.6654926990083037e-01 2.7960996028622298e+00
|
||||||
|
17 -2.3452245945824948e+00 6.0586966641613316e+00 -7.7701709031633026e+00
|
||||||
|
18 1.2287925114358347e+00 6.6283596097346500e+00 -9.8694991818018014e+00
|
||||||
|
19 1.6548495610099294e+00 -1.6299328734082061e+00 5.6681416753764280e+00
|
||||||
|
20 -3.4405939298489487e+00 -3.1595057592530829e+00 4.2031829943411507e+00
|
||||||
|
21 2.4999236613139768e+00 1.4581441593082431e+00 -1.0498791509490704e+01
|
||||||
|
22 1.5230738475837411e+00 1.0948611353935194e+00 6.7461577757855986e+00
|
||||||
|
23 -4.5208030817248321e+00 -3.8176488387685179e+00 4.2715025892256220e+00
|
||||||
|
24 -2.4424910840260479e+00 9.8889784537097576e+00 -2.3784455147561552e+00
|
||||||
|
25 3.6199382208005479e+00 -3.1023007862101899e+00 3.9803408068580102e+00
|
||||||
|
26 -2.0901080780170158e+00 -7.6586474495008154e+00 -4.6300658746615819e-01
|
||||||
|
27 -2.8661140489132810e+00 1.1127847846706011e+01 -4.4084385064798797e+00
|
||||||
|
28 4.8657388732889295e+00 -5.2969930881855793e+00 4.0790567237989928e+00
|
||||||
|
29 -1.2659132198580254e+00 -6.1822751233574085e+00 9.0587140991575621e-01
|
||||||
|
...
|
||||||
104
unittest/force-styles/tests/mol-pair-hybrid-scaled.yaml
Normal file
104
unittest/force-styles/tests/mol-pair-hybrid-scaled.yaml
Normal file
@ -0,0 +1,104 @@
|
|||||||
|
---
|
||||||
|
lammps_version: 10 Feb 2021
|
||||||
|
date_generated: Fri Feb 26 23:08:45 2021
|
||||||
|
epsilon: 5e-14
|
||||||
|
skip_tests: gpu intel omp
|
||||||
|
prerequisites: ! |
|
||||||
|
atom full
|
||||||
|
pair lj/cut
|
||||||
|
pair coul/cut
|
||||||
|
pre_commands: ! |
|
||||||
|
variable scale equal 1.0
|
||||||
|
post_commands: ! |
|
||||||
|
pair_modify mix arithmetic
|
||||||
|
input_file: in.fourmol
|
||||||
|
pair_style: hybrid/scaled v_scale lj/cut 8.0 0.6 coul/cut 8.0 0.4 coul/cut 8.0
|
||||||
|
pair_coeff: ! |
|
||||||
|
1 1 lj/cut 0.02 2.5 8
|
||||||
|
1 2 lj/cut 0.01 1.75 8
|
||||||
|
1 3 lj/cut 0.02 2.85 8
|
||||||
|
1 4 lj/cut 0.0173205 2.8 8
|
||||||
|
1 5 lj/cut 0.0173205 2.8 8
|
||||||
|
2 2 lj/cut 0.005 1 8
|
||||||
|
2 3 lj/cut 0.01 2.1 8
|
||||||
|
2 4 lj/cut 0.005 0.5 8
|
||||||
|
2 5 lj/cut 0.00866025 2.05 8
|
||||||
|
3 3 lj/cut 0.02 3.2 8
|
||||||
|
3 4 lj/cut 0.0173205 3.15 8
|
||||||
|
3 5 lj/cut 0.0173205 3.15 8
|
||||||
|
4 4 lj/cut 0.015 3.1 8
|
||||||
|
4 5 lj/cut 0.015 3.1 8
|
||||||
|
5 5 lj/cut 0.015 3.1 8
|
||||||
|
* * coul/cut 1
|
||||||
|
* * coul/cut 2
|
||||||
|
extract: ! ""
|
||||||
|
natoms: 29
|
||||||
|
init_vdwl: 749.237031537357
|
||||||
|
init_coul: -127.494586297384
|
||||||
|
init_stress: ! |2-
|
||||||
|
2.1525607963688685e+03 2.1557327421151899e+03 4.6078904881742919e+03 -7.6038602729615206e+02 1.6844266627640316e+01 6.6957549356541904e+02
|
||||||
|
init_forces: ! |2
|
||||||
|
1 -2.1092656751925425e+01 2.6988675971196511e+02 3.3315496490210148e+02
|
||||||
|
2 1.5859534558925552e+02 1.2807631885753918e+02 -1.8817306436807144e+02
|
||||||
|
3 -1.3530454720678361e+02 -3.8712939850050407e+02 -1.4565941679363837e+02
|
||||||
|
4 -7.8195539840070643e+00 2.1451967639963558e+00 -5.9041143405612999e+00
|
||||||
|
5 -2.9163954623584245e+00 -3.3469203159528891e+00 1.2074681739853981e+01
|
||||||
|
6 -8.2989063447195736e+02 9.6019318342576571e+02 1.1479359629470548e+03
|
||||||
|
7 5.7874538635311936e+01 -3.3533985555183068e+02 -1.7140659049826711e+03
|
||||||
|
8 1.4280513303191131e+02 -1.0509295075299345e+02 4.0233495763755388e+02
|
||||||
|
9 8.0984846358566287e+01 7.9600519879262990e+01 3.5197302607961126e+02
|
||||||
|
10 5.3089511229361369e+02 -6.0998478582862322e+02 -1.8376190026890427e+02
|
||||||
|
11 -3.3416993160125812e+00 -4.7792759715873308e+00 -1.0199030124309976e+01
|
||||||
|
12 2.0837574127335213e+01 9.8678992274266921e+00 -6.6547856883058829e+00
|
||||||
|
13 7.7163253261199216e+00 -3.2213746930547997e+00 -1.5767800864580894e-01
|
||||||
|
14 -4.6138299494911639e+00 1.1336312962250332e+00 -8.7660603717255832e+00
|
||||||
|
15 1.6301594996052212e-02 8.3212544078493291e+00 2.0473863128880430e+00
|
||||||
|
16 4.6221152690976908e+02 -3.3124444344467344e+02 -1.1865036959698600e+03
|
||||||
|
17 -4.5568726200724092e+02 3.2159231068141992e+02 1.1980747895060381e+03
|
||||||
|
18 1.2559081069243214e+00 6.6417071126352401e+00 -9.8829024661057083e+00
|
||||||
|
19 1.6184514948299680e+00 -1.6594104323923884e+00 5.6561121961572223e+00
|
||||||
|
20 -3.4526823962510336e+00 -3.1794201827804485e+00 4.2593058942069533e+00
|
||||||
|
21 -6.9075184494915916e+01 -8.0130885501011278e+01 2.1539206802020570e+02
|
||||||
|
22 -1.0659100672969126e+02 -2.5122518903211912e+01 -1.6283765584018167e+02
|
||||||
|
23 1.7515797811309091e+02 1.0400246780074602e+02 -5.2024018223038112e+01
|
||||||
|
24 3.4171625917777114e+01 -2.0194713552213176e+02 1.0982444762500101e+02
|
||||||
|
25 -1.4493448920889654e+02 2.0799041369281703e+01 -1.2091050237305346e+02
|
||||||
|
26 1.0983611557367320e+02 1.8026252731144598e+02 1.2199612526237862e+01
|
||||||
|
27 4.8962849172262665e+01 -2.1594262411895852e+02 8.6423873663236122e+01
|
||||||
|
28 -1.7556665080686602e+02 7.2243004627719102e+01 -1.1798867746650107e+02
|
||||||
|
29 1.2734696054095977e+02 1.4335517724642804e+02 3.2138218235426962e+01
|
||||||
|
run_vdwl: 719.583657033589
|
||||||
|
run_coul: -127.40544584254
|
||||||
|
run_stress: ! |2-
|
||||||
|
2.1066855251881925e+03 2.1118463017620702e+03 4.3411898896739367e+03 -7.3939094916433964e+02 3.4004309224046892e+01 6.3091802194682043e+02
|
||||||
|
run_forces: ! |2
|
||||||
|
1 -1.8063372896871861e+01 2.6678105157873705e+02 3.2402996659149238e+02
|
||||||
|
2 1.5330358878115447e+02 1.2380492572678898e+02 -1.8151333240574237e+02
|
||||||
|
3 -1.3354888440944052e+02 -3.7931758440809585e+02 -1.4288689214683646e+02
|
||||||
|
4 -7.7881294728555828e+00 2.1395223669670709e+00 -5.8946911982403414e+00
|
||||||
|
5 -2.9015406841040750e+00 -3.3190775902304690e+00 1.2028378254388521e+01
|
||||||
|
6 -8.0488833369818803e+02 9.1802981835006187e+02 1.0244099127408372e+03
|
||||||
|
7 5.5465440662485150e+01 -3.1049131627300432e+02 -1.5711945284966396e+03
|
||||||
|
8 1.3295629283853211e+02 -9.6566834572636509e+01 3.9097872808487460e+02
|
||||||
|
9 7.8594917874857543e+01 7.6787239820699739e+01 3.4114513928465578e+02
|
||||||
|
10 5.2093084326233679e+02 -5.9871672888830824e+02 -1.8144904320802175e+02
|
||||||
|
11 -3.3489474910616370e+00 -4.7299066233626039e+00 -1.0148722292306179e+01
|
||||||
|
12 2.0817110693939330e+01 9.8621648346024777e+00 -6.7801624810903709e+00
|
||||||
|
13 7.6705047254095406e+00 -3.1868508087899996e+00 -1.5820764985177732e-01
|
||||||
|
14 -4.5784791310044675e+00 1.1138053855319887e+00 -8.6502065778611730e+00
|
||||||
|
15 -2.0858645012343142e-03 8.3343285345071436e+00 2.0653788728248101e+00
|
||||||
|
16 4.3381526742384807e+02 -3.1216388880293573e+02 -1.1109931745334770e+03
|
||||||
|
17 -4.2715774864577224e+02 3.0231264864237801e+02 1.1227484174344033e+03
|
||||||
|
18 1.2031503133104606e+00 6.6109154581424221e+00 -9.8172457746610178e+00
|
||||||
|
19 1.6542029696015907e+00 -1.6435312394752812e+00 5.6634735276627497e+00
|
||||||
|
20 -3.4397850729417945e+00 -3.1640002526012512e+00 4.1983600861482540e+00
|
||||||
|
21 -6.8065111490654829e+01 -7.8373161130023504e+01 2.1145341222255522e+02
|
||||||
|
22 -1.0497862711706458e+02 -2.4878742273401844e+01 -1.5988817620288421e+02
|
||||||
|
23 1.7253257365878264e+02 1.0200250230245655e+02 -5.1030905034776815e+01
|
||||||
|
24 3.5759299481226734e+01 -2.0057859782619599e+02 1.1032111627497152e+02
|
||||||
|
25 -1.4570195714964908e+02 2.0679748005808605e+01 -1.2162175868970056e+02
|
||||||
|
26 1.0901403460528100e+02 1.7901644500696690e+02 1.2412674623332103e+01
|
||||||
|
27 4.8035883250870448e+01 -2.1205445789284894e+02 8.4315888267103702e+01
|
||||||
|
28 -1.7229323056476886e+02 7.0823266235363889e+01 -1.1557273097021344e+02
|
||||||
|
29 1.2500312314724302e+02 1.4088629633289813e+02 3.1828931397054006e+01
|
||||||
|
...
|
||||||
Reference in New Issue
Block a user