Merge branch 'develop' into general-triclinic
This commit is contained in:
Axel Kohlmeyer
@ -1,15 +1,20 @@
|
|||||||
set(PACELIB_URL "https://github.com/ICAMS/lammps-user-pace/archive/refs/tags/v.2023.10.04.tar.gz" CACHE STRING "URL for PACE evaluator library sources")
|
set(PACELIB_URL "https://github.com/ICAMS/lammps-user-pace/archive/refs/tags/v.2023.11.25.fix.tar.gz" CACHE STRING "URL for PACE evaluator library sources")
|
||||||
|
|
||||||
set(PACELIB_MD5 "70ff79f4e59af175e55d24f3243ad1ff" CACHE STRING "MD5 checksum of PACE evaluator library tarball")
|
set(PACELIB_MD5 "b45de9a633f42ed65422567e3ce56f9f" CACHE STRING "MD5 checksum of PACE evaluator library tarball")
|
||||||
mark_as_advanced(PACELIB_URL)
|
mark_as_advanced(PACELIB_URL)
|
||||||
mark_as_advanced(PACELIB_MD5)
|
mark_as_advanced(PACELIB_MD5)
|
||||||
GetFallbackURL(PACELIB_URL PACELIB_FALLBACK)
|
GetFallbackURL(PACELIB_URL PACELIB_FALLBACK)
|
||||||
|
|
||||||
# download library sources to build folder
|
# LOCAL_ML-PACE points to top-level dir with local lammps-user-pace repo,
|
||||||
if(EXISTS ${CMAKE_BINARY_DIR}/libpace.tar.gz)
|
# to make it easier to check local build without going through the public github releases
|
||||||
|
if(LOCAL_ML-PACE)
|
||||||
|
set(lib-pace "${LOCAL_ML-PACE}")
|
||||||
|
else()
|
||||||
|
# download library sources to build folder
|
||||||
|
if(EXISTS ${CMAKE_BINARY_DIR}/libpace.tar.gz)
|
||||||
file(MD5 ${CMAKE_BINARY_DIR}/libpace.tar.gz DL_MD5)
|
file(MD5 ${CMAKE_BINARY_DIR}/libpace.tar.gz DL_MD5)
|
||||||
endif()
|
endif()
|
||||||
if(NOT "${DL_MD5}" STREQUAL "${PACELIB_MD5}")
|
if(NOT "${DL_MD5}" STREQUAL "${PACELIB_MD5}")
|
||||||
message(STATUS "Downloading ${PACELIB_URL}")
|
message(STATUS "Downloading ${PACELIB_URL}")
|
||||||
file(DOWNLOAD ${PACELIB_URL} ${CMAKE_BINARY_DIR}/libpace.tar.gz STATUS DL_STATUS SHOW_PROGRESS)
|
file(DOWNLOAD ${PACELIB_URL} ${CMAKE_BINARY_DIR}/libpace.tar.gz STATUS DL_STATUS SHOW_PROGRESS)
|
||||||
file(MD5 ${CMAKE_BINARY_DIR}/libpace.tar.gz DL_MD5)
|
file(MD5 ${CMAKE_BINARY_DIR}/libpace.tar.gz DL_MD5)
|
||||||
@ -17,17 +22,19 @@ if(NOT "${DL_MD5}" STREQUAL "${PACELIB_MD5}")
|
|||||||
message(WARNING "Download from primary URL ${PACELIB_URL} failed\nTrying fallback URL ${PACELIB_FALLBACK}")
|
message(WARNING "Download from primary URL ${PACELIB_URL} failed\nTrying fallback URL ${PACELIB_FALLBACK}")
|
||||||
file(DOWNLOAD ${PACELIB_FALLBACK} ${CMAKE_BINARY_DIR}/libpace.tar.gz EXPECTED_HASH MD5=${PACELIB_MD5} SHOW_PROGRESS)
|
file(DOWNLOAD ${PACELIB_FALLBACK} ${CMAKE_BINARY_DIR}/libpace.tar.gz EXPECTED_HASH MD5=${PACELIB_MD5} SHOW_PROGRESS)
|
||||||
endif()
|
endif()
|
||||||
else()
|
else()
|
||||||
message(STATUS "Using already downloaded archive ${CMAKE_BINARY_DIR}/libpace.tar.gz")
|
message(STATUS "Using already downloaded archive ${CMAKE_BINARY_DIR}/libpace.tar.gz")
|
||||||
endif()
|
endif()
|
||||||
|
|
||||||
# uncompress downloaded sources
|
|
||||||
execute_process(
|
# uncompress downloaded sources
|
||||||
|
execute_process(
|
||||||
COMMAND ${CMAKE_COMMAND} -E remove_directory lammps-user-pace*
|
COMMAND ${CMAKE_COMMAND} -E remove_directory lammps-user-pace*
|
||||||
COMMAND ${CMAKE_COMMAND} -E tar xzf libpace.tar.gz
|
COMMAND ${CMAKE_COMMAND} -E tar xzf libpace.tar.gz
|
||||||
WORKING_DIRECTORY ${CMAKE_BINARY_DIR}
|
WORKING_DIRECTORY ${CMAKE_BINARY_DIR}
|
||||||
)
|
)
|
||||||
get_newest_file(${CMAKE_BINARY_DIR}/lammps-user-pace-* lib-pace)
|
get_newest_file(${CMAKE_BINARY_DIR}/lammps-user-pace-* lib-pace)
|
||||||
|
endif()
|
||||||
|
|
||||||
add_subdirectory(${lib-pace} build-pace)
|
add_subdirectory(${lib-pace} build-pace)
|
||||||
set_target_properties(pace PROPERTIES CXX_EXTENSIONS ON OUTPUT_NAME lammps_pace${LAMMPS_MACHINE})
|
set_target_properties(pace PROPERTIES CXX_EXTENSIONS ON OUTPUT_NAME lammps_pace${LAMMPS_MACHINE})
|
||||||
|
|||||||
@ -115,6 +115,7 @@ KOKKOS, o = OPENMP, t = OPT.
|
|||||||
* :doc:`property/grid <compute_property_grid>`
|
* :doc:`property/grid <compute_property_grid>`
|
||||||
* :doc:`property/local <compute_property_local>`
|
* :doc:`property/local <compute_property_local>`
|
||||||
* :doc:`ptm/atom <compute_ptm_atom>`
|
* :doc:`ptm/atom <compute_ptm_atom>`
|
||||||
|
* :doc:`rattlers/atom <compute_rattlers_atom>`
|
||||||
* :doc:`rdf <compute_rdf>`
|
* :doc:`rdf <compute_rdf>`
|
||||||
* :doc:`reduce <compute_reduce>`
|
* :doc:`reduce <compute_reduce>`
|
||||||
* :doc:`reduce/chunk <compute_reduce_chunk>`
|
* :doc:`reduce/chunk <compute_reduce_chunk>`
|
||||||
|
|||||||
@ -122,6 +122,7 @@ OPT.
|
|||||||
* :doc:`mvv/tdpd <fix_mvv_dpd>`
|
* :doc:`mvv/tdpd <fix_mvv_dpd>`
|
||||||
* :doc:`neb <fix_neb>`
|
* :doc:`neb <fix_neb>`
|
||||||
* :doc:`neb/spin <fix_neb_spin>`
|
* :doc:`neb/spin <fix_neb_spin>`
|
||||||
|
* :doc:`nonaffine/displacement <fix_nonaffine_displacement>`
|
||||||
* :doc:`nph (ko) <fix_nh>`
|
* :doc:`nph (ko) <fix_nh>`
|
||||||
* :doc:`nph/asphere (o) <fix_nph_asphere>`
|
* :doc:`nph/asphere (o) <fix_nph_asphere>`
|
||||||
* :doc:`nph/body <fix_nph_body>`
|
* :doc:`nph/body <fix_nph_body>`
|
||||||
|
|||||||
@ -355,7 +355,7 @@ faces are listed, so that M = 6 + 3\*N + 1.
|
|||||||
The integer line has three values: number of vertices (N), number of
|
The integer line has three values: number of vertices (N), number of
|
||||||
edges (E) and number of faces (F). The floating point line(s) list 6
|
edges (E) and number of faces (F). The floating point line(s) list 6
|
||||||
moments of inertia followed by the coordinates of the N vertices (x1
|
moments of inertia followed by the coordinates of the N vertices (x1
|
||||||
to zN) as 3N values, followed by 2N vertex indices corresponding to
|
to zN) as 3N values, followed by 2E vertex indices corresponding to
|
||||||
the end points of the E edges, then 4\*F vertex indices defining F
|
the end points of the E edges, then 4\*F vertex indices defining F
|
||||||
faces. The last value is the diameter value = the rounded diameter of
|
faces. The last value is the diameter value = the rounded diameter of
|
||||||
the sphere that surrounds each vertex. The diameter value can be
|
the sphere that surrounds each vertex. The diameter value can be
|
||||||
|
|||||||
@ -279,6 +279,7 @@ The individual style names on the :doc:`Commands compute <Commands_compute>` pag
|
|||||||
* :doc:`property/grid <compute_property_grid>` - convert per-grid attributes to per-grid vectors/arrays
|
* :doc:`property/grid <compute_property_grid>` - convert per-grid attributes to per-grid vectors/arrays
|
||||||
* :doc:`property/local <compute_property_local>` - convert local attributes to local vectors/arrays
|
* :doc:`property/local <compute_property_local>` - convert local attributes to local vectors/arrays
|
||||||
* :doc:`ptm/atom <compute_ptm_atom>` - determines the local lattice structure based on the Polyhedral Template Matching method
|
* :doc:`ptm/atom <compute_ptm_atom>` - determines the local lattice structure based on the Polyhedral Template Matching method
|
||||||
|
* :doc:`rattlers/atom <compute_rattlers_atom>` - identify under-coordinated rattler atoms
|
||||||
* :doc:`rdf <compute_rdf>` - radial distribution function :math:`g(r)` histogram of group of atoms
|
* :doc:`rdf <compute_rdf>` - radial distribution function :math:`g(r)` histogram of group of atoms
|
||||||
* :doc:`reduce <compute_reduce>` - combine per-atom quantities into a single global value
|
* :doc:`reduce <compute_reduce>` - combine per-atom quantities into a single global value
|
||||||
* :doc:`reduce/chunk <compute_reduce_chunk>` - reduce per-atom quantities within each chunk
|
* :doc:`reduce/chunk <compute_reduce_chunk>` - reduce per-atom quantities within each chunk
|
||||||
|
|||||||
@ -36,6 +36,9 @@ sum of the radii of the two particles.
|
|||||||
The value of the contact number will be 0.0 for atoms not in the
|
The value of the contact number will be 0.0 for atoms not in the
|
||||||
specified compute group.
|
specified compute group.
|
||||||
|
|
||||||
|
The optional *group2-ID* argument allows to specify from which group atoms
|
||||||
|
contribute to the coordination number. Default setting is group 'all'.
|
||||||
|
|
||||||
Output info
|
Output info
|
||||||
"""""""""""
|
"""""""""""
|
||||||
|
|
||||||
@ -47,9 +50,6 @@ overview of LAMMPS output options.
|
|||||||
The per-atom vector values will be a number :math:`\ge 0.0`, as explained
|
The per-atom vector values will be a number :math:`\ge 0.0`, as explained
|
||||||
above.
|
above.
|
||||||
|
|
||||||
The optional *group2-ID* argument allows to specify from which group atoms
|
|
||||||
contribute to the coordination number. Default setting is group 'all.'
|
|
||||||
|
|
||||||
Restrictions
|
Restrictions
|
||||||
""""""""""""
|
""""""""""""
|
||||||
|
|
||||||
@ -69,6 +69,3 @@ Default
|
|||||||
"""""""
|
"""""""
|
||||||
|
|
||||||
*group2-ID* = all
|
*group2-ID* = all
|
||||||
|
|
||||||
|
|
||||||
none
|
|
||||||
|
|||||||
92
doc/src/compute_rattlers_atom.rst
Normal file
92
doc/src/compute_rattlers_atom.rst
Normal file
@ -0,0 +1,92 @@
|
|||||||
|
.. index:: compute rattlers/atom
|
||||||
|
|
||||||
|
compute rattlers/atom command
|
||||||
|
========================
|
||||||
|
|
||||||
|
Syntax
|
||||||
|
""""""
|
||||||
|
|
||||||
|
.. parsed-literal::
|
||||||
|
|
||||||
|
compute ID group-ID rattlers/atom cutoff zmin ntries
|
||||||
|
|
||||||
|
* ID, group-ID are documented in :doc:`compute <compute>` command
|
||||||
|
* rattlers/atom = style name of this compute command
|
||||||
|
* cutoff = *type* or *radius*
|
||||||
|
|
||||||
|
.. parsed-literal::
|
||||||
|
|
||||||
|
*type* = cutoffs determined based on atom types
|
||||||
|
*radius* = cutoffs determined based on atom diameters (atom style sphere)
|
||||||
|
|
||||||
|
* zmin = minimum coordination for a non-rattler atom
|
||||||
|
* ntries = maximum number of iterations to remove rattlers
|
||||||
|
|
||||||
|
Examples
|
||||||
|
""""""""
|
||||||
|
|
||||||
|
.. code-block:: LAMMPS
|
||||||
|
|
||||||
|
compute 1 all rattlers/atom type 4 10
|
||||||
|
|
||||||
|
Description
|
||||||
|
"""""""""""
|
||||||
|
|
||||||
|
.. versionadded:: TBD
|
||||||
|
|
||||||
|
Define a compute that identifies rattlers in a system. Rattlers are often
|
||||||
|
identified in granular or glassy packings as undercoordinated atoms that
|
||||||
|
do not have the required number of contacts to constrain their translational
|
||||||
|
degrees of freedom. Such atoms are not considered rigid and can often freely
|
||||||
|
rattle around in the system. This compute identifies rattlers which can be
|
||||||
|
helpful for excluding them from analysis or providing extra damping forces
|
||||||
|
to accelerate relaxation processes.
|
||||||
|
|
||||||
|
Rattlers are identified using an interactive approach. The coordination
|
||||||
|
number of all atoms is first calculated. The *type* and *radius* settings
|
||||||
|
are used to select whether interaction cutoffs are determined by atom
|
||||||
|
types or by the sum of atomic radii (atom style sphere), respectively.
|
||||||
|
Rattlers are then identified as atoms with a coordination number less
|
||||||
|
than *zmin* and are removed from consideration. Atomic coordination
|
||||||
|
numbers are then recalculated, excluding previously identified rattlers,
|
||||||
|
to identify a new set of rattlers. This process is iterated up to a maximum
|
||||||
|
of *ntries* or until no new rattlers are identified and the remaining
|
||||||
|
atoms form a stable network of contacts.
|
||||||
|
|
||||||
|
In dense homogeneous systems where the average atom coordination number
|
||||||
|
is expected to be larger than *zmin*, this process usually only takes a few
|
||||||
|
iterations and a value of *ntries* around ten may be sufficient. In systems
|
||||||
|
with significant heterogeneity or average coordination numbers less than
|
||||||
|
*zmin*, an appropriate value of *ntries* depends heavily on the specific
|
||||||
|
system. For instance, a linear chain of N rattler atoms with a *zmin* of 2
|
||||||
|
would take N/2 iterations to identify that all the atoms are rattlers.
|
||||||
|
|
||||||
|
Output info
|
||||||
|
"""""""""""
|
||||||
|
|
||||||
|
This compute calculates a per-atom vector and a global scalar. The vector
|
||||||
|
designates which atoms are rattlers, indicated by a value 1. Non-rattlers
|
||||||
|
have a value of 0. The global scalar returns the total number of rattlers
|
||||||
|
in the system. See the :doc:`Howto output <Howto_output>` page for an
|
||||||
|
overview of LAMMPS output options.
|
||||||
|
|
||||||
|
Restrictions
|
||||||
|
""""""""""""
|
||||||
|
|
||||||
|
This compute is part of the EXTRA-COMPUTE package. It is only enabled if
|
||||||
|
LAMMPS was built with that package. See the
|
||||||
|
:doc:`Build package <Build_package>` page for more info.
|
||||||
|
|
||||||
|
The *radius* cutoff option requires that atoms store a radius as defined by the
|
||||||
|
:doc:`atom_style sphere <atom_style>` or similar commands.
|
||||||
|
|
||||||
|
Related commands
|
||||||
|
""""""""""""""""
|
||||||
|
|
||||||
|
:doc:`compute coord/atom <compute_coord_atom>`
|
||||||
|
:doc:`compute contact/atom <compute_contact_atom>`
|
||||||
|
|
||||||
|
Default
|
||||||
|
"""""""
|
||||||
|
|
||||||
|
none
|
||||||
@ -287,6 +287,7 @@ accelerated styles exist.
|
|||||||
* :doc:`mvv/tdpd <fix_mvv_dpd>` - constant temperature DPD using the modified velocity-Verlet algorithm
|
* :doc:`mvv/tdpd <fix_mvv_dpd>` - constant temperature DPD using the modified velocity-Verlet algorithm
|
||||||
* :doc:`neb <fix_neb>` - nudged elastic band (NEB) spring forces
|
* :doc:`neb <fix_neb>` - nudged elastic band (NEB) spring forces
|
||||||
* :doc:`neb/spin <fix_neb_spin>` - nudged elastic band (NEB) spring forces for spins
|
* :doc:`neb/spin <fix_neb_spin>` - nudged elastic band (NEB) spring forces for spins
|
||||||
|
* :doc:`nonaffine/displacement <fix_nonaffine_displacement>` - calculate nonaffine displacement of atoms
|
||||||
* :doc:`nph <fix_nh>` - constant NPH time integration via Nose/Hoover
|
* :doc:`nph <fix_nh>` - constant NPH time integration via Nose/Hoover
|
||||||
* :doc:`nph/asphere <fix_nph_asphere>` - NPH for aspherical particles
|
* :doc:`nph/asphere <fix_nph_asphere>` - NPH for aspherical particles
|
||||||
* :doc:`nph/body <fix_nph_body>` - NPH for body particles
|
* :doc:`nph/body <fix_nph_body>` - NPH for body particles
|
||||||
|
|||||||
133
doc/src/fix_nonaffine_displacement.rst
Normal file
133
doc/src/fix_nonaffine_displacement.rst
Normal file
@ -0,0 +1,133 @@
|
|||||||
|
.. index:: fix nonaffine/displacement
|
||||||
|
|
||||||
|
fix nonaffine/displacement command
|
||||||
|
==================================
|
||||||
|
|
||||||
|
Syntax
|
||||||
|
""""""
|
||||||
|
|
||||||
|
.. parsed-literal::
|
||||||
|
|
||||||
|
fix ID group nonaffine/displacement style args reference/style nstep
|
||||||
|
|
||||||
|
* ID, group are documented in :doc:`fix <fix>` command
|
||||||
|
* nonaffine/displacement = style name of this fix command
|
||||||
|
* nevery = calculate nonaffine displacement every this many timesteps
|
||||||
|
* style = *d2min* or *integrated*
|
||||||
|
|
||||||
|
.. parsed-literal::
|
||||||
|
|
||||||
|
*d2min* args = cutoff args
|
||||||
|
cutoff = *type* or *radius* or *custom*
|
||||||
|
*type* args = none, cutoffs determined by atom types
|
||||||
|
*radius* args = none, cutoffs determined based on atom diameters (atom style sphere)
|
||||||
|
*custom* args = *rmax*, cutoff set by a constant numeric value *rmax* (distance units)
|
||||||
|
*integrated* args = none
|
||||||
|
|
||||||
|
* reference/style = *fixed* or *update* or *offset*
|
||||||
|
|
||||||
|
.. parsed-literal::
|
||||||
|
|
||||||
|
*fixed* = use a fixed reference frame at *nstep*
|
||||||
|
*update* = update the reference frame every *nstep* timesteps
|
||||||
|
*offset* = update the reference frame *nstep* timesteps before calculating the nonaffine displacement
|
||||||
|
|
||||||
|
Examples
|
||||||
|
""""""""
|
||||||
|
|
||||||
|
.. code-block:: LAMMPS
|
||||||
|
|
||||||
|
fix 1 all nonaffine/displacement 100 integrated update 100
|
||||||
|
fix 1 all nonaffine/displacement 1000 d2min type fixed 0
|
||||||
|
fix 1 all nonaffine/displacement 1000 d2min custom 2.0 offset 100
|
||||||
|
|
||||||
|
Description
|
||||||
|
"""""""""""
|
||||||
|
|
||||||
|
.. versionadded:: TBD
|
||||||
|
|
||||||
|
This fix computes different metrics of the nonaffine displacement of
|
||||||
|
particles. The first metric, *d2min* calculates the :math:`D^2_\mathrm{min}`
|
||||||
|
nonaffine displacement by Falk and Langer in :ref:`(Falk) <d2min-Falk>`.
|
||||||
|
For each atom, the fix computes the two tensors
|
||||||
|
|
||||||
|
.. math::
|
||||||
|
|
||||||
|
X = \sum_{\mathrm{neighbors}} \vec{r} \left(\vec{r}_{0} \right)^T
|
||||||
|
|
||||||
|
and
|
||||||
|
|
||||||
|
.. math::
|
||||||
|
|
||||||
|
Y = \sum_{\mathrm{neighbors}} \vec{r}_0 \left(\vec{r}_{0} \right)^T
|
||||||
|
|
||||||
|
where the neighbors include all other atoms within the distance criterion
|
||||||
|
set by the cutoff option, discussed below, :math:`\vec{r}` is the current
|
||||||
|
displacement between particles, and :math:`\vec{r}_0` is the reference
|
||||||
|
displacement. A deformation gradient tensor is then calculated as
|
||||||
|
:math:`F = X Y^{-1}` from which
|
||||||
|
|
||||||
|
.. math::
|
||||||
|
|
||||||
|
D^2_\mathrm{min} = \sum_{\mathrm{neighbors}} \left| \vec{r} - F \vec{r}_0 \right|^2
|
||||||
|
|
||||||
|
and a strain tensor is calculated :math:`E = F F^{T} - I` where :math:`I`
|
||||||
|
is the identity tensor. This calculation is only performed on timesteps that
|
||||||
|
are a multiple of *nevery* (including timestep zero). Data accessed before
|
||||||
|
this occurs will simply be zeroed.
|
||||||
|
|
||||||
|
The *integrated* style simply integrates the velocity of particles
|
||||||
|
every timestep to calculate a displacement. This style only works if
|
||||||
|
used in conjunction with another fix that deforms the box and displaces
|
||||||
|
atom positions such as :doc:`fix deform <fix_deform>` with remap x,
|
||||||
|
:doc:`fix press/berendsen <fix_press_berendsen>`, or :doc:`fix nh <fix_nh>`.
|
||||||
|
|
||||||
|
Both of these methods require defining a reference state. With the *fixed* reference
|
||||||
|
style, the user picks a specific timestep *nstep* at which particle positions are saved.
|
||||||
|
If peratom data is accessed from this compute prior to this timestep, it will simply be
|
||||||
|
zeroed. The *update* reference style implies the reference state will be updated every
|
||||||
|
*nstep* timesteps. The *offset* reference only applies to the *d2min* metric and will
|
||||||
|
update the reference state *nstep* timesteps before a multiple of *nevery* timesteps.
|
||||||
|
|
||||||
|
|
||||||
|
----------
|
||||||
|
|
||||||
|
Restart, fix_modify, output, run start/stop, minimize info
|
||||||
|
"""""""""""""""""""""""""""""""""""""""""""""""""""""""""""
|
||||||
|
|
||||||
|
The reference state is saved to :doc:`binary restart files <restart>`.
|
||||||
|
|
||||||
|
None of the :doc:`fix_modify <fix_modify>` options are relevant to this
|
||||||
|
fix.
|
||||||
|
|
||||||
|
This fix computes a peratom array with 3 columns, which can be accessed
|
||||||
|
by indices 1-3 using any command that uses per-atom values from a fix
|
||||||
|
as input.
|
||||||
|
|
||||||
|
For the *integrated* style, the three columns are the nonaffine
|
||||||
|
displacements in the x, y, and z directions. For the *d2min* style,
|
||||||
|
the three columns are the calculated :math:`\sqrt{D^2_\mathrm{min}}`, the
|
||||||
|
volumetric strain, and the deviatoric strain.
|
||||||
|
|
||||||
|
Restrictions
|
||||||
|
""""""""""""
|
||||||
|
|
||||||
|
This compute is part of the EXTRA-FIX package. It is only enabled if
|
||||||
|
LAMMPS was built with that package. See the
|
||||||
|
:doc:`Build package <Build_package>` page for more info.
|
||||||
|
|
||||||
|
Related commands
|
||||||
|
""""""""""""""""
|
||||||
|
|
||||||
|
none
|
||||||
|
|
||||||
|
Default
|
||||||
|
"""""""
|
||||||
|
|
||||||
|
none
|
||||||
|
|
||||||
|
----------
|
||||||
|
|
||||||
|
.. _d2min-Falk:
|
||||||
|
|
||||||
|
**(Falk)** Falk and Langer PRE, 57, 7192 (1998).
|
||||||
@ -80,7 +80,7 @@ Syntax
|
|||||||
groupID1, groupID2, ... = list of N group IDs
|
groupID1, groupID2, ... = list of N group IDs
|
||||||
|
|
||||||
* zero or more keyword/value pairs may be appended
|
* zero or more keyword/value pairs may be appended
|
||||||
* keyword = *langevin* or *reinit* or *temp* or *iso* or *aniso* or *x* or *y* or *z* or *couple* or *tparam* or *pchain* or *dilate* or *force* or *torque* or *infile* or *gravity*
|
* keyword = *langevin* or *reinit* or *temp* or *mol* or *iso* or *aniso* or *x* or *y* or *z* or *couple* or *tparam* or *pchain* or *dilate* or *force* or *torque* or *infile* or *gravity*
|
||||||
|
|
||||||
.. parsed-literal::
|
.. parsed-literal::
|
||||||
|
|
||||||
@ -92,6 +92,8 @@ Syntax
|
|||||||
*temp* values = Tstart Tstop Tdamp
|
*temp* values = Tstart Tstop Tdamp
|
||||||
Tstart,Tstop = desired temperature at start/stop of run (temperature units)
|
Tstart,Tstop = desired temperature at start/stop of run (temperature units)
|
||||||
Tdamp = temperature damping parameter (time units)
|
Tdamp = temperature damping parameter (time units)
|
||||||
|
*mol* value = template-ID
|
||||||
|
template-ID = ID of molecule template specified in a separate :doc:`molecule <molecule>` command
|
||||||
*iso* or *aniso* values = Pstart Pstop Pdamp
|
*iso* or *aniso* values = Pstart Pstop Pdamp
|
||||||
Pstart,Pstop = scalar external pressure at start/end of run (pressure units)
|
Pstart,Pstop = scalar external pressure at start/end of run (pressure units)
|
||||||
Pdamp = pressure damping parameter (time units)
|
Pdamp = pressure damping parameter (time units)
|
||||||
|
|||||||
@ -154,21 +154,25 @@ These are the recognized header keywords. Header lines can come in
|
|||||||
any order. The numeric value(s) are read from the beginning of the
|
any order. The numeric value(s) are read from the beginning of the
|
||||||
line. The keyword should appear at the end of the line. All these
|
line. The keyword should appear at the end of the line. All these
|
||||||
settings have default values, as explained below. A line need only
|
settings have default values, as explained below. A line need only
|
||||||
appear if the value(s) are different than the default.
|
appear if the value(s) are different than the default, except when
|
||||||
|
defining a *body* particle, which requires setting the number of
|
||||||
|
*atoms* to 1, and setting the *inertia* in a specific section (see below).
|
||||||
|
|
||||||
* N *atoms* = # of atoms N in molecule, default = 0
|
* N *atoms* = # of atoms N in molecule, default = 0
|
||||||
* Nb *bonds* = # of bonds Nb in molecule, default = 0
|
* Nb *bonds* = # of bonds Nb in molecule, default = 0
|
||||||
* Na *angles* = # of angles Na in molecule, default = 0
|
* Na *angles* = # of angles Na in molecule, default = 0
|
||||||
* Nd *dihedrals* = # of dihedrals Nd in molecule, default = 0
|
* Nd *dihedrals* = # of dihedrals Nd in molecule, default = 0
|
||||||
* Ni *impropers* = # of impropers Ni in molecule, default = 0
|
* Ni *impropers* = # of impropers Ni in molecule, default = 0
|
||||||
* Nf *fragments* = # of fragments in molecule, default = 0
|
* Nf *fragments* = # of fragments Nf in molecule, default = 0
|
||||||
|
* Ninteger Ndouble *body* = # of integer and floating-point values in body
|
||||||
|
particle, default = 0
|
||||||
* Mtotal *mass* = total mass of molecule
|
* Mtotal *mass* = total mass of molecule
|
||||||
* Xc Yc Zc *com* = coordinates of center-of-mass of molecule
|
* Xc Yc Zc *com* = coordinates of center-of-mass of molecule
|
||||||
* Ixx Iyy Izz Ixy Ixz Iyz *inertia* = 6 components of inertia tensor of molecule
|
* Ixx Iyy Izz Ixy Ixz Iyz *inertia* = 6 components of inertia tensor of molecule
|
||||||
|
|
||||||
For *mass*, *com*, and *inertia*, the default is for LAMMPS to
|
For *mass*, *com*, and *inertia*, the default is for LAMMPS to
|
||||||
calculate this quantity itself if needed, assuming the molecules
|
calculate this quantity itself if needed, assuming the molecules
|
||||||
consists of a set of point particles or finite-size particles (with a
|
consist of a set of point particles or finite-size particles (with a
|
||||||
non-zero diameter) that do not overlap. If finite-size particles in
|
non-zero diameter) that do not overlap. If finite-size particles in
|
||||||
the molecule do overlap, LAMMPS will not account for the overlap
|
the molecule do overlap, LAMMPS will not account for the overlap
|
||||||
effects when calculating any of these 3 quantities, so you should
|
effects when calculating any of these 3 quantities, so you should
|
||||||
@ -188,6 +192,7 @@ These are the allowed section keywords for the body of the file.
|
|||||||
* *Bonds, Angles, Dihedrals, Impropers* = molecular topology sections
|
* *Bonds, Angles, Dihedrals, Impropers* = molecular topology sections
|
||||||
* *Special Bond Counts, Special Bonds* = special neighbor info
|
* *Special Bond Counts, Special Bonds* = special neighbor info
|
||||||
* *Shake Flags, Shake Atoms, Shake Bond Types* = SHAKE info
|
* *Shake Flags, Shake Atoms, Shake Bond Types* = SHAKE info
|
||||||
|
* *Body Integers, Body Doubles* = body-property sections
|
||||||
|
|
||||||
For the Types, Bonds, Angles, Dihedrals, and Impropers sections, each
|
For the Types, Bonds, Angles, Dihedrals, and Impropers sections, each
|
||||||
atom/bond/angle/etc type can be specified either as a number (numeric
|
atom/bond/angle/etc type can be specified either as a number (numeric
|
||||||
@ -515,6 +520,67 @@ of SHAKE clusters.
|
|||||||
|
|
||||||
----------
|
----------
|
||||||
|
|
||||||
|
*Body Integers* section:
|
||||||
|
|
||||||
|
* one line
|
||||||
|
* line syntax: N E F
|
||||||
|
* N = number of sub-particles or number or vertices
|
||||||
|
* E,F = number of edges and faces
|
||||||
|
|
||||||
|
This section is only needed when the molecule is a body particle. the other
|
||||||
|
Body section must also appear in the file.
|
||||||
|
|
||||||
|
The total number of values that must appear is determined by the body style, and
|
||||||
|
must be equal to the Ninteger value given in the *body* header.
|
||||||
|
|
||||||
|
For *nparticle* and *rounded/polygon*, only the number of sub-particles or
|
||||||
|
vertices N is required, and Ninteger should have a value of 1.
|
||||||
|
|
||||||
|
For *rounded/polyhedron*, the number of edges E and faces F is required, and
|
||||||
|
Ninteger should have a value of 3.
|
||||||
|
|
||||||
|
See the :doc:`Howto body <Howto_body>` page for a further description of
|
||||||
|
the file format.
|
||||||
|
|
||||||
|
----------
|
||||||
|
|
||||||
|
*Body Doubles* section:
|
||||||
|
|
||||||
|
* first line
|
||||||
|
* line syntax: Ixx Iyy Izz Ixy Ixz Iyz
|
||||||
|
* Ixx Iyy Izz Ixy Ixz Iyz = 6 components of inertia tensor of body particle
|
||||||
|
* one line per sub-particle or vertex
|
||||||
|
* line syntax: x y z
|
||||||
|
* x, y, z = coordinates of sub-particle or vertex
|
||||||
|
* one line per edge
|
||||||
|
* line syntax: N1 N2
|
||||||
|
* N1, N2 = vertex indices
|
||||||
|
* one line per face
|
||||||
|
* line syntax: N1 N2 N3 N4
|
||||||
|
* N1, N2, N3, N4 = vertex indices
|
||||||
|
* last line
|
||||||
|
* line syntax: diam
|
||||||
|
* diam = rounded diameter that surrounds each vertex
|
||||||
|
|
||||||
|
This section is only needed when the molecule is a body particle. the other
|
||||||
|
Body section must also appear in the file.
|
||||||
|
|
||||||
|
The total number of values that must appear is determined by the body style, and
|
||||||
|
must be equal to the Ndouble value given in the *body* header. The 6 moments of
|
||||||
|
inertia and the 3N coordinates of the sub-particles or vertices are required
|
||||||
|
for all body styles.
|
||||||
|
|
||||||
|
For *rounded/polygon*, the E = 6 + 3*N + 1 edges are automatically determined
|
||||||
|
from the vertices.
|
||||||
|
|
||||||
|
For *rounded/polyhedron*, the 2E vertex indices for the end points of the edges
|
||||||
|
and 4F vertex indices defining the faces are required.
|
||||||
|
|
||||||
|
See the :doc:`Howto body <Howto_body>` page for a further description of
|
||||||
|
the file format.
|
||||||
|
|
||||||
|
----------
|
||||||
|
|
||||||
Restrictions
|
Restrictions
|
||||||
""""""""""""
|
""""""""""""
|
||||||
|
|
||||||
|
|||||||
@ -40,6 +40,9 @@ Examples
|
|||||||
pair_style pace product chunksize 2048
|
pair_style pace product chunksize 2048
|
||||||
pair_coeff * * Cu-PBE-core-rep.ace Cu
|
pair_coeff * * Cu-PBE-core-rep.ace Cu
|
||||||
|
|
||||||
|
pair_style pace
|
||||||
|
pair_coeff * * Cu.yaml Cu
|
||||||
|
|
||||||
pair_style pace/extrapolation
|
pair_style pace/extrapolation
|
||||||
pair_coeff * * Cu.yaml Cu.asi Cu
|
pair_coeff * * Cu.yaml Cu.asi Cu
|
||||||
|
|
||||||
@ -64,7 +67,7 @@ specifies an ACE coefficient file followed by N additional arguments
|
|||||||
specifying the mapping of ACE elements to LAMMPS atom types, where N is
|
specifying the mapping of ACE elements to LAMMPS atom types, where N is
|
||||||
the number of LAMMPS atom types:
|
the number of LAMMPS atom types:
|
||||||
|
|
||||||
* ACE coefficient file
|
* ACE coefficient file (.yaml or .yace/.ace format)
|
||||||
* N element names = mapping of ACE elements to atom types
|
* N element names = mapping of ACE elements to atom types
|
||||||
|
|
||||||
Only a single pair_coeff command is used with the *pace* style which
|
Only a single pair_coeff command is used with the *pace* style which
|
||||||
@ -136,6 +139,22 @@ product B-basis evaluator is always used and only *linear* ASI is supported.
|
|||||||
See the :doc:`pair_coeff <pair_coeff>` page for alternate ways
|
See the :doc:`pair_coeff <pair_coeff>` page for alternate ways
|
||||||
to specify the path for the ACE coefficient file.
|
to specify the path for the ACE coefficient file.
|
||||||
|
|
||||||
|
Core repulsion
|
||||||
|
"""""""""""""""""""
|
||||||
|
The ACE potential can be configured to initiate core-repulsion from an inner cutoff,
|
||||||
|
seamlessly transitioning from ACE to ZBL. The core repulsion factor can be accessed
|
||||||
|
as a per-atom quantity, as demonstrated in the example below:
|
||||||
|
|
||||||
|
.. code-block:: LAMMPS
|
||||||
|
|
||||||
|
pair_style pace
|
||||||
|
pair_coeff * * CuNi.yaml Cu Ni
|
||||||
|
|
||||||
|
fix pace_corerep all pair 1 pace corerep 1
|
||||||
|
|
||||||
|
In this case, per-atom `f_pace_corerep` quantities represent the fraction of ZBL
|
||||||
|
core-repulsion for each atom.
|
||||||
|
|
||||||
Mixing, shift, table, tail correction, restart, rRESPA info
|
Mixing, shift, table, tail correction, restart, rRESPA info
|
||||||
"""""""""""""""""""""""""""""""""""""""""""""""""""""""""""
|
"""""""""""""""""""""""""""""""""""""""""""""""""""""""""""
|
||||||
|
|
||||||
|
|||||||
@ -1087,6 +1087,7 @@ facesets
|
|||||||
factorizable
|
factorizable
|
||||||
factorizations
|
factorizations
|
||||||
Fahrenberger
|
Fahrenberger
|
||||||
|
Falk
|
||||||
Faken
|
Faken
|
||||||
Farago
|
Farago
|
||||||
Fasolino
|
Fasolino
|
||||||
@ -1835,6 +1836,7 @@ Lanczos
|
|||||||
Lande
|
Lande
|
||||||
Landron
|
Landron
|
||||||
Landsgesell
|
Landsgesell
|
||||||
|
Langer
|
||||||
langevin
|
langevin
|
||||||
Langevin
|
Langevin
|
||||||
Langston
|
Langston
|
||||||
@ -2512,6 +2514,7 @@ noforce
|
|||||||
noguess
|
noguess
|
||||||
Noid
|
Noid
|
||||||
nolib
|
nolib
|
||||||
|
nonaffine
|
||||||
nonequilibrium
|
nonequilibrium
|
||||||
nongauss
|
nongauss
|
||||||
nonGaussian
|
nonGaussian
|
||||||
@ -2584,6 +2587,7 @@ nthreads
|
|||||||
ntimestep
|
ntimestep
|
||||||
Ntptask
|
Ntptask
|
||||||
Ntriples
|
Ntriples
|
||||||
|
ntries
|
||||||
ntris
|
ntris
|
||||||
Ntype
|
Ntype
|
||||||
ntypes
|
ntypes
|
||||||
|
|||||||
@ -18,11 +18,11 @@ from install_helpers import fullpath, geturl, checkmd5sum, getfallback
|
|||||||
# settings
|
# settings
|
||||||
|
|
||||||
thisdir = fullpath('.')
|
thisdir = fullpath('.')
|
||||||
version ='v.2023.10.04'
|
version ='v.2023.11.25.fix'
|
||||||
|
|
||||||
# known checksums for different PACE versions. used to validate the download.
|
# known checksums for different PACE versions. used to validate the download.
|
||||||
checksums = { \
|
checksums = { \
|
||||||
'v.2023.10.04': '70ff79f4e59af175e55d24f3243ad1ff'
|
'v.2023.11.25.fix': 'b45de9a633f42ed65422567e3ce56f9f'
|
||||||
}
|
}
|
||||||
|
|
||||||
parser = ArgumentParser(prog='Install.py', description="LAMMPS library build wrapper script")
|
parser = ArgumentParser(prog='Install.py', description="LAMMPS library build wrapper script")
|
||||||
|
|||||||
4
src/.gitignore
vendored
4
src/.gitignore
vendored
@ -629,6 +629,8 @@
|
|||||||
/compute_pressure_grem.h
|
/compute_pressure_grem.h
|
||||||
/compute_ptm_atom.cpp
|
/compute_ptm_atom.cpp
|
||||||
/compute_ptm_atom.h
|
/compute_ptm_atom.h
|
||||||
|
/compute_rattlers_atom.cpp
|
||||||
|
/compute_rattlers_atom.h
|
||||||
/compute_rigid_local.cpp
|
/compute_rigid_local.cpp
|
||||||
/compute_rigid_local.h
|
/compute_rigid_local.h
|
||||||
/compute_smd_triangle_vertices.cpp
|
/compute_smd_triangle_vertices.cpp
|
||||||
@ -912,6 +914,8 @@
|
|||||||
/fix_nvt_sllod_eff.h
|
/fix_nvt_sllod_eff.h
|
||||||
/fix_nve_tri.cpp
|
/fix_nve_tri.cpp
|
||||||
/fix_nve_tri.h
|
/fix_nve_tri.h
|
||||||
|
/fix_nonaffine_displacement.cpp
|
||||||
|
/fix_nonaffine_displacement.h
|
||||||
/fix_oneway.cpp
|
/fix_oneway.cpp
|
||||||
/fix_oneway.h
|
/fix_oneway.h
|
||||||
/fix_orient_bcc.cpp
|
/fix_orient_bcc.cpp
|
||||||
|
|||||||
312
src/EXTRA-COMPUTE/compute_rattlers_atom.cpp
Normal file
312
src/EXTRA-COMPUTE/compute_rattlers_atom.cpp
Normal file
@ -0,0 +1,312 @@
|
|||||||
|
// clang-format off
|
||||||
|
/* ----------------------------------------------------------------------
|
||||||
|
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
|
||||||
|
https://www.lammps.org/, Sandia National Laboratories
|
||||||
|
LAMMPS development team: developers@lammps.org
|
||||||
|
|
||||||
|
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.
|
||||||
|
------------------------------------------------------------------------- */
|
||||||
|
|
||||||
|
/* ----------------------------------------------------------------------
|
||||||
|
Contributing authors: Joel Clemmer (SNL), Ishan Srivastava (LBNL)
|
||||||
|
------------------------------------------------------------------------- */
|
||||||
|
|
||||||
|
#include "compute_rattlers_atom.h"
|
||||||
|
|
||||||
|
#include "atom.h"
|
||||||
|
#include "comm.h"
|
||||||
|
#include "error.h"
|
||||||
|
#include "force.h"
|
||||||
|
#include "memory.h"
|
||||||
|
#include "neigh_list.h"
|
||||||
|
#include "neigh_request.h"
|
||||||
|
#include "neighbor.h"
|
||||||
|
#include "pair.h"
|
||||||
|
#include "update.h"
|
||||||
|
|
||||||
|
#include <cmath>
|
||||||
|
#include <cstring>
|
||||||
|
|
||||||
|
using namespace LAMMPS_NS;
|
||||||
|
|
||||||
|
enum { TYPE, RADIUS };
|
||||||
|
|
||||||
|
/* ---------------------------------------------------------------------- */
|
||||||
|
|
||||||
|
ComputeRattlersAtom::ComputeRattlersAtom(LAMMPS *lmp, int narg, char **arg) :
|
||||||
|
Compute(lmp, narg, arg), ncontacts(nullptr), rattler(nullptr)
|
||||||
|
{
|
||||||
|
if (narg != 6) error->all(FLERR, "Illegal compute rattlers/atom command");
|
||||||
|
|
||||||
|
if (strcmp(arg[3], "type") == 0)
|
||||||
|
cutstyle = TYPE;
|
||||||
|
else if (strcmp(arg[3], "radius") == 0)
|
||||||
|
cutstyle = RADIUS;
|
||||||
|
else
|
||||||
|
error->all(FLERR, "Illegal compute rattlers/atom command");
|
||||||
|
|
||||||
|
if (cutstyle == RADIUS && !atom->radius_flag)
|
||||||
|
error->all(FLERR, "Compute rattlers/atom radius style requires atom attribute radius");
|
||||||
|
|
||||||
|
ncontacts_rattler = utils::inumeric(FLERR, arg[4], false, lmp);
|
||||||
|
max_tries = utils::inumeric(FLERR, arg[5], false, lmp);
|
||||||
|
|
||||||
|
nmax = 0;
|
||||||
|
invoked_peratom = -1;
|
||||||
|
|
||||||
|
scalar_flag = 1;
|
||||||
|
extscalar = 1;
|
||||||
|
peratom_flag = 1;
|
||||||
|
size_peratom_cols = 0;
|
||||||
|
comm_forward = 1;
|
||||||
|
comm_reverse = 1;
|
||||||
|
}
|
||||||
|
|
||||||
|
/* ---------------------------------------------------------------------- */
|
||||||
|
|
||||||
|
ComputeRattlersAtom::~ComputeRattlersAtom()
|
||||||
|
{
|
||||||
|
memory->destroy(ncontacts);
|
||||||
|
memory->destroy(rattler);
|
||||||
|
}
|
||||||
|
|
||||||
|
/* ---------------------------------------------------------------------- */
|
||||||
|
|
||||||
|
void ComputeRattlersAtom::init()
|
||||||
|
{
|
||||||
|
if (force->pair == nullptr) error->all(FLERR, "No pair style is defined for compute rattlers");
|
||||||
|
|
||||||
|
// Cannot calculate distance from radii for JKR/DMT
|
||||||
|
if (force->pair->beyond_contact)
|
||||||
|
error->all(FLERR, "Compute rattlers does not currently support pair styles that extend beyond contact");
|
||||||
|
|
||||||
|
// need an occasional half neighbor list
|
||||||
|
// set size to same value as request made by force->pair
|
||||||
|
// this should enable it to always be a copy list (e.g. for granular pstyle)
|
||||||
|
|
||||||
|
auto pairrequest = neighbor->find_request(force->pair);
|
||||||
|
if (pairrequest && pairrequest->get_size())
|
||||||
|
neighbor->add_request(this, NeighConst::REQ_SIZE | NeighConst::REQ_OCCASIONAL);
|
||||||
|
else
|
||||||
|
neighbor->add_request(this, NeighConst::REQ_OCCASIONAL);
|
||||||
|
}
|
||||||
|
|
||||||
|
/* ---------------------------------------------------------------------- */
|
||||||
|
|
||||||
|
void ComputeRattlersAtom::init_list(int /*id*/, NeighList *ptr)
|
||||||
|
{
|
||||||
|
list = ptr;
|
||||||
|
}
|
||||||
|
|
||||||
|
/* ---------------------------------------------------------------------- */
|
||||||
|
|
||||||
|
void ComputeRattlersAtom::compute_peratom()
|
||||||
|
{
|
||||||
|
if (invoked_peratom == update->ntimestep) return;
|
||||||
|
invoked_peratom = update->ntimestep;
|
||||||
|
|
||||||
|
int i, j, ii, jj, inum, jnum, itype, jtype, tmp_flag;
|
||||||
|
tagint itag, jtag;
|
||||||
|
double xtmp, ytmp, ztmp, delx, dely, delz;
|
||||||
|
double rsq, radsum;
|
||||||
|
|
||||||
|
if (nmax < atom->nmax) {
|
||||||
|
nmax = atom->nmax;
|
||||||
|
memory->destroy(ncontacts);
|
||||||
|
memory->destroy(rattler);
|
||||||
|
memory->create(ncontacts, nmax, "rattlers:ncontacts");
|
||||||
|
memory->create(rattler, nmax, "rattlers:rattler");
|
||||||
|
vector_atom = rattler;
|
||||||
|
}
|
||||||
|
|
||||||
|
for (i = 0; i < nmax; i++) rattler[i] = 0;
|
||||||
|
|
||||||
|
int *ilist, *jlist, *numneigh, **firstneigh;
|
||||||
|
|
||||||
|
double **x = atom->x;
|
||||||
|
double *radius = atom->radius;
|
||||||
|
tagint *tag = atom->tag;
|
||||||
|
int *type = atom->type;
|
||||||
|
int *mask = atom->mask;
|
||||||
|
int nlocal = atom->nlocal;
|
||||||
|
int newton_pair = force->newton_pair;
|
||||||
|
|
||||||
|
// invoke half neighbor list (will copy or build if necessary)
|
||||||
|
neighbor->build_one(list);
|
||||||
|
|
||||||
|
inum = list->inum;
|
||||||
|
ilist = list->ilist;
|
||||||
|
numneigh = list->numneigh;
|
||||||
|
firstneigh = list->firstneigh;
|
||||||
|
|
||||||
|
Pair *pair = force->pair;
|
||||||
|
double **cutsq = force->pair->cutsq;
|
||||||
|
|
||||||
|
int change_flag = 1;
|
||||||
|
int ntry = 0;
|
||||||
|
while (ntry < max_tries) {
|
||||||
|
change_flag = 0;
|
||||||
|
|
||||||
|
for (i = 0; i < nmax; i++) ncontacts[i] = 0;
|
||||||
|
|
||||||
|
for (ii = 0; ii < inum; ii++) {
|
||||||
|
i = ilist[ii];
|
||||||
|
if (!(mask[i] & groupbit)) continue;
|
||||||
|
if (rattler[i] == 1) continue;
|
||||||
|
|
||||||
|
xtmp = x[i][0];
|
||||||
|
ytmp = x[i][1];
|
||||||
|
ztmp = x[i][2];
|
||||||
|
itag = tag[i];
|
||||||
|
itype = type[i];
|
||||||
|
jlist = firstneigh[i];
|
||||||
|
jnum = numneigh[i];
|
||||||
|
|
||||||
|
for (jj = 0; jj < jnum; jj++) {
|
||||||
|
j = jlist[jj];
|
||||||
|
j &= NEIGHMASK;
|
||||||
|
|
||||||
|
if (!(mask[j] & groupbit)) continue;
|
||||||
|
if (rattler[j] == 1) continue;
|
||||||
|
|
||||||
|
// itag = jtag is possible for long cutoffs that include images of self
|
||||||
|
|
||||||
|
if (newton_pair == 0 && j >= nlocal) {
|
||||||
|
jtag = tag[j];
|
||||||
|
if (itag > jtag) {
|
||||||
|
if ((itag + jtag) % 2 == 0) continue;
|
||||||
|
} else if (itag < jtag) {
|
||||||
|
if ((itag + jtag) % 2 == 1) continue;
|
||||||
|
} else {
|
||||||
|
if (x[j][2] < ztmp) continue;
|
||||||
|
if (x[j][2] == ztmp) {
|
||||||
|
if (x[j][1] < ytmp) continue;
|
||||||
|
if (x[j][1] == ytmp && x[j][0] < xtmp) continue;
|
||||||
|
}
|
||||||
|
}
|
||||||
|
}
|
||||||
|
|
||||||
|
jtype = type[j];
|
||||||
|
|
||||||
|
delx = xtmp - x[j][0];
|
||||||
|
dely = ytmp - x[j][1];
|
||||||
|
delz = ztmp - x[j][2];
|
||||||
|
rsq = delx * delx + dely * dely + delz * delz;
|
||||||
|
|
||||||
|
if (cutstyle == TYPE) {
|
||||||
|
if (rsq >= cutsq[itype][jtype]) continue;
|
||||||
|
} else {
|
||||||
|
radsum = radius[i] + radius[j];
|
||||||
|
if (rsq >= radsum * radsum) continue;
|
||||||
|
}
|
||||||
|
ncontacts[i] += 1;
|
||||||
|
if (newton_pair || j < nlocal)
|
||||||
|
ncontacts[j] += 1;
|
||||||
|
}
|
||||||
|
}
|
||||||
|
|
||||||
|
// add contributions from ghosts
|
||||||
|
if (force->newton_pair) comm->reverse_comm(this);
|
||||||
|
|
||||||
|
// Set flags for rattlers
|
||||||
|
for (i = 0; i < atom->nlocal; i++) {
|
||||||
|
if (ncontacts[i] < ncontacts_rattler && rattler[i] == 0) {
|
||||||
|
rattler[i] = 1;
|
||||||
|
change_flag = 1;
|
||||||
|
}
|
||||||
|
}
|
||||||
|
|
||||||
|
comm->forward_comm(this);
|
||||||
|
|
||||||
|
MPI_Allreduce(&change_flag, &tmp_flag, 1, MPI_INT, MPI_MAX, world);
|
||||||
|
change_flag = tmp_flag;
|
||||||
|
if (change_flag == 0) break;
|
||||||
|
|
||||||
|
ntry += 1;
|
||||||
|
}
|
||||||
|
|
||||||
|
if (change_flag == 1)
|
||||||
|
error->warning(FLERR, "Rattler calculation failed to converge within max tries");
|
||||||
|
}
|
||||||
|
|
||||||
|
/* ---------------------------------------------------------------------- */
|
||||||
|
|
||||||
|
double ComputeRattlersAtom::compute_scalar()
|
||||||
|
{
|
||||||
|
if (invoked_peratom != update->ntimestep)
|
||||||
|
compute_peratom();
|
||||||
|
|
||||||
|
invoked_scalar = update->ntimestep;
|
||||||
|
|
||||||
|
double total_rattlers = 0;
|
||||||
|
for (int i = 0; i < atom->nlocal; i++) {
|
||||||
|
if (rattler[i] == 1) {
|
||||||
|
total_rattlers += 1;
|
||||||
|
}
|
||||||
|
}
|
||||||
|
|
||||||
|
//Total across processors
|
||||||
|
MPI_Allreduce(&total_rattlers, &scalar, 1, MPI_DOUBLE, MPI_SUM, world);
|
||||||
|
return scalar;
|
||||||
|
}
|
||||||
|
|
||||||
|
/* ---------------------------------------------------------------------- */
|
||||||
|
|
||||||
|
int ComputeRattlersAtom::pack_reverse_comm(int n, int first, double *buf)
|
||||||
|
{
|
||||||
|
int i, m, last;
|
||||||
|
|
||||||
|
m = 0;
|
||||||
|
last = first + n;
|
||||||
|
for (i = first; i < last; i++) {
|
||||||
|
buf[m++] = ubuf(ncontacts[i]).d;
|
||||||
|
}
|
||||||
|
return m;
|
||||||
|
}
|
||||||
|
|
||||||
|
/* ---------------------------------------------------------------------- */
|
||||||
|
|
||||||
|
void ComputeRattlersAtom::unpack_reverse_comm(int n, int *list, double *buf)
|
||||||
|
{
|
||||||
|
int i, j, m;
|
||||||
|
|
||||||
|
m = 0;
|
||||||
|
for (i = 0; i < n; i++) {
|
||||||
|
j = list[i];
|
||||||
|
ncontacts[j] += (int) ubuf(buf[m++]).i;
|
||||||
|
}
|
||||||
|
}
|
||||||
|
|
||||||
|
/* ---------------------------------------------------------------------- */
|
||||||
|
|
||||||
|
int ComputeRattlersAtom::pack_forward_comm(int n, int *list, double *buf,
|
||||||
|
int /*pbc_flag*/, int * /*pbc*/)
|
||||||
|
{
|
||||||
|
int i, j, m;
|
||||||
|
|
||||||
|
m = 0;
|
||||||
|
for (i = 0; i < n; i++) {
|
||||||
|
j = list[i];
|
||||||
|
buf[m++] = rattler[j];
|
||||||
|
}
|
||||||
|
|
||||||
|
return m;
|
||||||
|
}
|
||||||
|
|
||||||
|
/* ---------------------------------------------------------------------- */
|
||||||
|
|
||||||
|
void ComputeRattlersAtom::unpack_forward_comm(int n, int first, double *buf)
|
||||||
|
{
|
||||||
|
int i, m, last;
|
||||||
|
|
||||||
|
m = 0;
|
||||||
|
last = first + n;
|
||||||
|
for (i = first; i < last; i++) {
|
||||||
|
rattler[i] = buf[m++];
|
||||||
|
}
|
||||||
|
}
|
||||||
52
src/EXTRA-COMPUTE/compute_rattlers_atom.h
Normal file
52
src/EXTRA-COMPUTE/compute_rattlers_atom.h
Normal file
@ -0,0 +1,52 @@
|
|||||||
|
/* -*- c++ -*- ----------------------------------------------------------
|
||||||
|
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
|
||||||
|
https://www.lammps.org/, Sandia National Laboratories
|
||||||
|
LAMMPS development team: developers@lammps.org
|
||||||
|
|
||||||
|
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 COMPUTE_CLASS
|
||||||
|
// clang-format off
|
||||||
|
ComputeStyle(rattlers/atom,ComputeRattlersAtom);
|
||||||
|
// clang-format on
|
||||||
|
#else
|
||||||
|
|
||||||
|
#ifndef LMP_COMPUTE_RATTLERS_ATOM_H
|
||||||
|
#define LMP_COMPUTE_RATTLERS_ATOM_H
|
||||||
|
|
||||||
|
#include "compute.h"
|
||||||
|
|
||||||
|
namespace LAMMPS_NS {
|
||||||
|
|
||||||
|
class ComputeRattlersAtom : public Compute {
|
||||||
|
public:
|
||||||
|
ComputeRattlersAtom(class LAMMPS *, int, char **);
|
||||||
|
~ComputeRattlersAtom() override;
|
||||||
|
void init() override;
|
||||||
|
void init_list(int, class NeighList *) override;
|
||||||
|
void compute_peratom() override;
|
||||||
|
double compute_scalar() override;
|
||||||
|
int pack_forward_comm(int, int *, double *, int, int *) override;
|
||||||
|
void unpack_forward_comm(int, int, double *) override;
|
||||||
|
int pack_reverse_comm(int, int, double *) override;
|
||||||
|
void unpack_reverse_comm(int, int *, double *) override;
|
||||||
|
|
||||||
|
private:
|
||||||
|
int pstyle, cutstyle;
|
||||||
|
int ncontacts_rattler, max_tries, nmax, invoked_peratom;
|
||||||
|
int *ncontacts;
|
||||||
|
double *rattler;
|
||||||
|
class NeighList *list;
|
||||||
|
|
||||||
|
};
|
||||||
|
|
||||||
|
} // namespace LAMMPS_NS
|
||||||
|
|
||||||
|
#endif
|
||||||
|
#endif
|
||||||
736
src/EXTRA-FIX/fix_nonaffine_displacement.cpp
Normal file
736
src/EXTRA-FIX/fix_nonaffine_displacement.cpp
Normal file
@ -0,0 +1,736 @@
|
|||||||
|
// clang-format off
|
||||||
|
/* ----------------------------------------------------------------------
|
||||||
|
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
|
||||||
|
https://www.lammps.org/, Sandia National Laboratories
|
||||||
|
LAMMPS development team: developers@lammps.org
|
||||||
|
|
||||||
|
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.
|
||||||
|
------------------------------------------------------------------------- */
|
||||||
|
|
||||||
|
/* ----------------------------------------------------------------------
|
||||||
|
Contributing authors: Joel Clemmer (SNL), Ishan Srivastava (LBNL)
|
||||||
|
------------------------------------------------------------------------- */
|
||||||
|
|
||||||
|
#include "fix_nonaffine_displacement.h"
|
||||||
|
|
||||||
|
#include "atom.h"
|
||||||
|
#include "citeme.h"
|
||||||
|
#include "comm.h"
|
||||||
|
#include "domain.h"
|
||||||
|
#include "error.h"
|
||||||
|
#include "fix_store_atom.h"
|
||||||
|
#include "force.h"
|
||||||
|
#include "group.h"
|
||||||
|
#include "math_extra.h"
|
||||||
|
#include "memory.h"
|
||||||
|
#include "modify.h"
|
||||||
|
#include "neigh_list.h"
|
||||||
|
#include "neigh_request.h"
|
||||||
|
#include "neighbor.h"
|
||||||
|
#include "pair.h"
|
||||||
|
#include "update.h"
|
||||||
|
|
||||||
|
#include <cstring>
|
||||||
|
|
||||||
|
using namespace LAMMPS_NS;
|
||||||
|
using namespace FixConst;
|
||||||
|
using namespace MathExtra;
|
||||||
|
|
||||||
|
enum { TYPE, RADIUS, CUSTOM };
|
||||||
|
enum { INTEGRATED, D2MIN };
|
||||||
|
enum { FIXED, OFFSET, UPDATE };
|
||||||
|
|
||||||
|
static const char cite_nonaffine_d2min[] =
|
||||||
|
"@article{PhysRevE.57.7192,\n"
|
||||||
|
" title = {Dynamics of viscoplastic deformation in amorphous solids},\n"
|
||||||
|
" author = {Falk, M. L. and Langer, J. S.},\n"
|
||||||
|
" journal = {Phys. Rev. E},\n"
|
||||||
|
" volume = {57},\n"
|
||||||
|
" issue = {6},\n"
|
||||||
|
" pages = {7192--7205},\n"
|
||||||
|
" numpages = {0},\n"
|
||||||
|
" year = {1998},\n"
|
||||||
|
" month = {Jun},\n"
|
||||||
|
" publisher = {American Physical Society},\n"
|
||||||
|
" doi = {10.1103/PhysRevE.57.7192},\n"
|
||||||
|
"url = {https://link.aps.org/doi/10.1103/PhysRevE.57.7192}\n"
|
||||||
|
"}\n\n";
|
||||||
|
|
||||||
|
/* ---------------------------------------------------------------------- */
|
||||||
|
|
||||||
|
FixNonaffineDisplacement::FixNonaffineDisplacement(LAMMPS *lmp, int narg, char **arg) :
|
||||||
|
Fix(lmp, narg, arg), id_fix(nullptr), X(nullptr), Y(nullptr), F(nullptr), norm(nullptr)
|
||||||
|
{
|
||||||
|
if (narg < 4) error->all(FLERR,"Illegal fix nonaffine/displacement command");
|
||||||
|
|
||||||
|
nevery = utils::inumeric(FLERR, arg[3], false, lmp);
|
||||||
|
if (nevery <= 0) error->all(FLERR,"Illegal nevery value {} in fix nonaffine/displacement", nevery);
|
||||||
|
|
||||||
|
int iarg = 4;
|
||||||
|
if (strcmp(arg[iarg], "integrated") == 0) {
|
||||||
|
nad_style = INTEGRATED;
|
||||||
|
nevery = 1;
|
||||||
|
iarg += 1;
|
||||||
|
} else if (strcmp(arg[iarg], "d2min") == 0) {
|
||||||
|
if (iarg + 1 > narg) error->all(FLERR,"Illegal fix nonaffine/displacement command");
|
||||||
|
nad_style = D2MIN;
|
||||||
|
if (strcmp(arg[iarg + 1], "type") == 0) {
|
||||||
|
cut_style = TYPE;
|
||||||
|
} else if (strcmp(arg[iarg + 1], "radius") == 0) {
|
||||||
|
cut_style = RADIUS;
|
||||||
|
} else if (strcmp(arg[iarg + 1], "custom") == 0) {
|
||||||
|
if (iarg + 2 > narg) error->all(FLERR,"Illegal fix nonaffine/displacement command");
|
||||||
|
cut_style = CUSTOM;
|
||||||
|
cutoff_custom = utils::numeric(FLERR, arg[iarg + 2], false, lmp);
|
||||||
|
cutsq_custom = cutoff_custom * cutoff_custom;
|
||||||
|
if (cutoff_custom <= 0)
|
||||||
|
error->all(FLERR, "Illegal custom cutoff length {}", arg[iarg + 2]);
|
||||||
|
iarg += 1;
|
||||||
|
} else error->all(FLERR,"Illegal cutoff style {} in fix nonaffine/displacement", arg[iarg + 1]);
|
||||||
|
iarg += 2;
|
||||||
|
} else error->all(FLERR,"Illegal nonaffine displacement style {} in fix nonaffine/displacement", arg[iarg]);
|
||||||
|
|
||||||
|
if (iarg + 2 > narg) error->all(FLERR,"Illegal fix nonaffine/displacement command");
|
||||||
|
if (strcmp(arg[iarg], "fixed") == 0) {
|
||||||
|
reference_style = FIXED;
|
||||||
|
reference_timestep = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
|
||||||
|
if (update_timestep < 0)
|
||||||
|
error->all(FLERR, "Illegal reference timestep {} in fix nonaffine/displacement", arg[iarg + 1]);
|
||||||
|
} else if (strcmp(arg[iarg], "update") == 0) {
|
||||||
|
reference_style = UPDATE;
|
||||||
|
update_timestep = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
|
||||||
|
if (update_timestep < 0)
|
||||||
|
error->all(FLERR, "Illegal update timestep {} in fix nonaffine/displacement", arg[iarg + 1]);
|
||||||
|
} else if (strcmp(arg[iarg], "offset") == 0) {
|
||||||
|
reference_style = OFFSET;
|
||||||
|
offset_timestep = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
|
||||||
|
if ((offset_timestep <= 0) || (offset_timestep > nevery))
|
||||||
|
error->all(FLERR, "Illegal offset timestep {} in fix nonaffine/displacement", arg[iarg + 1]);
|
||||||
|
} else error->all(FLERR,"Illegal reference style {} in fix nonaffine/displacement", arg[iarg]);
|
||||||
|
|
||||||
|
if (nad_style == D2MIN)
|
||||||
|
if (cut_style == RADIUS && (!atom->radius_flag))
|
||||||
|
error->all(FLERR, "Fix nonaffine/displacement radius style requires atom attribute radius");
|
||||||
|
|
||||||
|
if (nad_style == INTEGRATED && reference_style == OFFSET)
|
||||||
|
error->all(FLERR, "Fix nonaffine/displacement cannot use the integrated style with an offset reference state");
|
||||||
|
|
||||||
|
peratom_flag = 1;
|
||||||
|
peratom_freq = nevery;
|
||||||
|
nmax = -1;
|
||||||
|
reference_saved = 0;
|
||||||
|
restart_global = 1;
|
||||||
|
|
||||||
|
size_peratom_cols = 3;
|
||||||
|
comm_reverse = 0;
|
||||||
|
comm_forward = 0;
|
||||||
|
if (nad_style == D2MIN) {
|
||||||
|
comm_reverse = 18;
|
||||||
|
comm_forward = 9;
|
||||||
|
}
|
||||||
|
|
||||||
|
if (nad_style == D2MIN && lmp->citeme) lmp->citeme->add(cite_nonaffine_d2min);
|
||||||
|
}
|
||||||
|
|
||||||
|
/* ---------------------------------------------------------------------- */
|
||||||
|
|
||||||
|
FixNonaffineDisplacement::~FixNonaffineDisplacement()
|
||||||
|
{
|
||||||
|
if (id_fix && modify->nfix) modify->delete_fix(id_fix);
|
||||||
|
delete[] id_fix;
|
||||||
|
|
||||||
|
if (nad_style == D2MIN) {
|
||||||
|
memory->destroy(X);
|
||||||
|
memory->destroy(Y);
|
||||||
|
memory->destroy(F);
|
||||||
|
memory->destroy(norm);
|
||||||
|
memory->destroy(array_atom);
|
||||||
|
}
|
||||||
|
}
|
||||||
|
|
||||||
|
/* ---------------------------------------------------------------------- */
|
||||||
|
|
||||||
|
int FixNonaffineDisplacement::setmask()
|
||||||
|
{
|
||||||
|
int mask = 0;
|
||||||
|
mask |= POST_FORCE;
|
||||||
|
return mask;
|
||||||
|
}
|
||||||
|
|
||||||
|
/* ---------------------------------------------------------------------- */
|
||||||
|
|
||||||
|
void FixNonaffineDisplacement::post_constructor()
|
||||||
|
{
|
||||||
|
// Create persistent peratom storage for either an integrated velocity or reference position
|
||||||
|
// Ghost atoms need reference coordinates for D2min
|
||||||
|
std::string ghost_status = "0";
|
||||||
|
if (nad_style == D2MIN) ghost_status = "1";
|
||||||
|
|
||||||
|
id_fix = utils::strdup(id + std::string("_FIX_PA"));
|
||||||
|
fix = dynamic_cast<FixStoreAtom *>(modify->add_fix(fmt::format("{} {} STORE/ATOM 3 0 {} 1", id_fix, group->names[igroup], ghost_status)));
|
||||||
|
|
||||||
|
if (nad_style == INTEGRATED)
|
||||||
|
array_atom = fix->astore;
|
||||||
|
|
||||||
|
if (nad_style == D2MIN)
|
||||||
|
grow_arrays(atom->nmax);
|
||||||
|
|
||||||
|
for (int i = 0; i < atom->nlocal; i++)
|
||||||
|
for (int j = 0; j < 3; j++) array_atom[i][j] = 0.0;
|
||||||
|
}
|
||||||
|
|
||||||
|
/* ---------------------------------------------------------------------- */
|
||||||
|
|
||||||
|
void FixNonaffineDisplacement::init()
|
||||||
|
{
|
||||||
|
dtv = update->dt;
|
||||||
|
|
||||||
|
if ((!reference_saved) && (reference_style == FIXED) && (update->ntimestep > reference_timestep))
|
||||||
|
error->all(FLERR, "Initial timestep exceeds that of the reference state in fix nonaffine/displacement");
|
||||||
|
|
||||||
|
if (nad_style == D2MIN) {
|
||||||
|
if ((!force->pair) && (cut_style == TYPE))
|
||||||
|
error->all(FLERR,"Fix nonaffine/displacement D2Min option requires a pair style be defined "
|
||||||
|
"or cutoff specified");
|
||||||
|
|
||||||
|
// need an occasional half neighbor list
|
||||||
|
|
||||||
|
if (cut_style == RADIUS) {
|
||||||
|
auto req = neighbor->add_request(this, NeighConst::REQ_SIZE | NeighConst::REQ_OCCASIONAL);
|
||||||
|
} else {
|
||||||
|
auto req = neighbor->add_request(this, NeighConst::REQ_OCCASIONAL);
|
||||||
|
if (cut_style == CUSTOM) {
|
||||||
|
double skin = neighbor->skin;
|
||||||
|
mycutneigh = cutoff_custom + skin;
|
||||||
|
|
||||||
|
double cutghost; // as computed by Neighbor and Comm
|
||||||
|
if (force->pair)
|
||||||
|
cutghost = MAX(force->pair->cutforce + skin, comm->cutghostuser);
|
||||||
|
else
|
||||||
|
cutghost = comm->cutghostuser;
|
||||||
|
|
||||||
|
if (mycutneigh > cutghost)
|
||||||
|
error->all(FLERR,"Fix nonaffine/displacement D2Min option cutoff exceeds ghost atom range - use comm_modify cutoff command");
|
||||||
|
|
||||||
|
req->set_cutoff(mycutneigh);
|
||||||
|
}
|
||||||
|
}
|
||||||
|
}
|
||||||
|
}
|
||||||
|
|
||||||
|
/* ---------------------------------------------------------------------- */
|
||||||
|
|
||||||
|
void FixNonaffineDisplacement::init_list(int /*id*/, NeighList *ptr)
|
||||||
|
{
|
||||||
|
list = ptr;
|
||||||
|
}
|
||||||
|
|
||||||
|
/* ---------------------------------------------------------------------- */
|
||||||
|
|
||||||
|
void FixNonaffineDisplacement::setup(int vflag)
|
||||||
|
{
|
||||||
|
post_force(0); // Save state if needed before starting the 1st timestep
|
||||||
|
}
|
||||||
|
|
||||||
|
/* ---------------------------------------------------------------------- */
|
||||||
|
|
||||||
|
void FixNonaffineDisplacement::post_force(int /*vflag*/)
|
||||||
|
{
|
||||||
|
if (reference_saved && (!update->setupflag)) {
|
||||||
|
if (nad_style == INTEGRATED) {
|
||||||
|
integrate_velocity();
|
||||||
|
} else {
|
||||||
|
if ((update->ntimestep % nevery) == 0) calculate_D2Min();
|
||||||
|
}
|
||||||
|
}
|
||||||
|
|
||||||
|
if (reference_style == FIXED)
|
||||||
|
if (update->ntimestep == reference_timestep)
|
||||||
|
save_reference_state();
|
||||||
|
|
||||||
|
if (reference_style == UPDATE)
|
||||||
|
if ((update->ntimestep % update_timestep) == 0)
|
||||||
|
save_reference_state();
|
||||||
|
|
||||||
|
if (reference_style == OFFSET)
|
||||||
|
if (((update->ntimestep + offset_timestep) % nevery) == 0)
|
||||||
|
save_reference_state();
|
||||||
|
}
|
||||||
|
|
||||||
|
/* ---------------------------------------------------------------------- */
|
||||||
|
|
||||||
|
void FixNonaffineDisplacement::write_restart(FILE *fp)
|
||||||
|
{
|
||||||
|
if (comm->me == 0) {
|
||||||
|
int size = sizeof(int);
|
||||||
|
fwrite(&size, sizeof(int), 1, fp);
|
||||||
|
fwrite(&reference_saved, sizeof(int), 1, fp);
|
||||||
|
}
|
||||||
|
}
|
||||||
|
|
||||||
|
/* ---------------------------------------------------------------------- */
|
||||||
|
|
||||||
|
void FixNonaffineDisplacement::restart(char *buf)
|
||||||
|
{
|
||||||
|
reference_saved = (int) ubuf(buf[0]).i;
|
||||||
|
}
|
||||||
|
|
||||||
|
/* ---------------------------------------------------------------------- */
|
||||||
|
|
||||||
|
void FixNonaffineDisplacement::integrate_velocity()
|
||||||
|
{
|
||||||
|
int i,n;
|
||||||
|
dtv = update->dt;
|
||||||
|
|
||||||
|
double **v = atom->v;
|
||||||
|
|
||||||
|
int *mask = atom->mask;
|
||||||
|
int nlocal = atom->nlocal;
|
||||||
|
|
||||||
|
for (int m = 0; m < 3; m++) {
|
||||||
|
for (int i = 0; i < nlocal; i++) {
|
||||||
|
if (mask[i] & groupbit) {
|
||||||
|
array_atom[i][m] += dtv * v[i][m];
|
||||||
|
}
|
||||||
|
}
|
||||||
|
}
|
||||||
|
}
|
||||||
|
|
||||||
|
/* ---------------------------------------------------------------------- */
|
||||||
|
|
||||||
|
void FixNonaffineDisplacement::save_reference_state()
|
||||||
|
{
|
||||||
|
int i, n;
|
||||||
|
double **x = atom->x;
|
||||||
|
|
||||||
|
int *mask = atom->mask;
|
||||||
|
int nlocal = atom->nlocal;
|
||||||
|
int nall = nlocal + atom->nghost;
|
||||||
|
|
||||||
|
if (nad_style == D2MIN) {
|
||||||
|
for (int m = 0; m < 3; m++) {
|
||||||
|
for (int i = 0; i < nall; i++) {
|
||||||
|
if (mask[i] & groupbit) array_atom[i][m] = x[i][m];
|
||||||
|
}
|
||||||
|
}
|
||||||
|
} else {
|
||||||
|
for (int m = 0; m < 3; m++) {
|
||||||
|
for (int i = 0; i < nall; i++) {
|
||||||
|
if (mask[i] & groupbit) array_atom[i][m] = 0.0;
|
||||||
|
}
|
||||||
|
}
|
||||||
|
}
|
||||||
|
|
||||||
|
if (nad_style == D2MIN) {
|
||||||
|
xprd0 = domain->xprd;
|
||||||
|
yprd0 = domain->yprd;
|
||||||
|
zprd0 = domain->zprd;
|
||||||
|
xprd0_half = domain->xprd_half;
|
||||||
|
yprd0_half = domain->yprd_half;
|
||||||
|
zprd0_half = domain->zprd_half;
|
||||||
|
xy0 = domain->xy;
|
||||||
|
xz0 = domain->xz;
|
||||||
|
yz0 = domain->yz;
|
||||||
|
}
|
||||||
|
|
||||||
|
reference_saved = 1;
|
||||||
|
}
|
||||||
|
|
||||||
|
/* ---------------------------------------------------------------------- */
|
||||||
|
|
||||||
|
void FixNonaffineDisplacement::calculate_D2Min()
|
||||||
|
{
|
||||||
|
// invoke half neighbor list (will copy or build if necessary)
|
||||||
|
neighbor->build_one(list);
|
||||||
|
|
||||||
|
if (atom->nmax > nmax)
|
||||||
|
grow_arrays(atom->nmax);
|
||||||
|
|
||||||
|
int i, j, k, l, ii, jj, inum, jnum, itype, jtype;
|
||||||
|
double evol, j2, edev;
|
||||||
|
double r[3], r0[3], rsq, rsq0, radsum, temp[3];
|
||||||
|
double X_tmp[3][3], Y_tmp[3][3], F_tmp[3][3], E[3][3];
|
||||||
|
double Y_inv[3][3] = {0.0}; // Zero for 2d since not all entries used
|
||||||
|
int *ilist, *jlist, *numneigh, **firstneigh;
|
||||||
|
|
||||||
|
double **x = atom->x;
|
||||||
|
double **x0 = array_atom;
|
||||||
|
double *radius = atom->radius;
|
||||||
|
tagint *tag = atom->tag;
|
||||||
|
int *type = atom->type;
|
||||||
|
int *mask = atom->mask;
|
||||||
|
int nlocal = atom->nlocal;
|
||||||
|
int newton_pair = force->newton_pair;
|
||||||
|
int dim = domain->dimension;
|
||||||
|
|
||||||
|
inum = list->inum;
|
||||||
|
ilist = list->ilist;
|
||||||
|
numneigh = list->numneigh;
|
||||||
|
firstneigh = list->firstneigh;
|
||||||
|
|
||||||
|
Pair *pair = force->pair;
|
||||||
|
double **cutsq;
|
||||||
|
if (pair) cutsq = force->pair->cutsq;
|
||||||
|
|
||||||
|
for (i = 0; i < nmax; i++) {
|
||||||
|
for (k = 0; k < 3; k++) {
|
||||||
|
for (l = 0; l < 3; l++) {
|
||||||
|
X[i][k][l] = 0.0;
|
||||||
|
Y[i][k][l] = 0.0;
|
||||||
|
}
|
||||||
|
}
|
||||||
|
norm[i] = 0;
|
||||||
|
array_atom[i][0] = 0;
|
||||||
|
}
|
||||||
|
|
||||||
|
// First loop through neighbors
|
||||||
|
for (ii = 0; ii < inum; ii++) {
|
||||||
|
i = ilist[ii];
|
||||||
|
if (!(mask[i] & groupbit)) continue;
|
||||||
|
|
||||||
|
itype = type[i];
|
||||||
|
jlist = firstneigh[i];
|
||||||
|
jnum = numneigh[i];
|
||||||
|
|
||||||
|
for (jj = 0; jj < jnum; jj++) {
|
||||||
|
j = jlist[jj];
|
||||||
|
j &= NEIGHMASK;
|
||||||
|
|
||||||
|
if (!(mask[j] & groupbit)) continue;
|
||||||
|
|
||||||
|
jtype = type[j];
|
||||||
|
r[0] = x[i][0] - x[j][0];
|
||||||
|
r[1] = x[i][1] - x[j][1];
|
||||||
|
r[2] = x[i][2] - x[j][2];
|
||||||
|
rsq = lensq3(r);
|
||||||
|
|
||||||
|
// Only include contributions from atoms that are CURRENTLY neighbors
|
||||||
|
if (cut_style == TYPE) {
|
||||||
|
if (rsq > cutsq[itype][jtype]) continue;
|
||||||
|
} else if (cut_style == CUSTOM) {
|
||||||
|
if (rsq > cutsq_custom) continue;
|
||||||
|
} else {
|
||||||
|
radsum = radius[i] + radius[j];
|
||||||
|
if (rsq > (radsum * radsum)) continue;
|
||||||
|
}
|
||||||
|
|
||||||
|
r0[0] = x0[i][0] - x0[j][0];
|
||||||
|
r0[1] = x0[i][1] - x0[j][1];
|
||||||
|
r0[2] = x0[i][2] - x0[j][2];
|
||||||
|
minimum_image0(r0);
|
||||||
|
|
||||||
|
// Using notation from Falk & Langer 1998
|
||||||
|
outer3(r, r0, X_tmp);
|
||||||
|
outer3(r0, r0, Y_tmp);
|
||||||
|
|
||||||
|
for (k = 0; k < 3; k++) {
|
||||||
|
for (l = 0; l < 3; l++) {
|
||||||
|
X[i][k][l] += X_tmp[k][l];
|
||||||
|
Y[i][k][l] += Y_tmp[k][l];
|
||||||
|
}
|
||||||
|
}
|
||||||
|
|
||||||
|
if (newton_pair || j < nlocal) {
|
||||||
|
for (k = 0; k < 3; k++) {
|
||||||
|
for (l = 0; l < 3; l++) {
|
||||||
|
X[j][k][l] += X_tmp[k][l];
|
||||||
|
Y[j][k][l] += Y_tmp[k][l];
|
||||||
|
}
|
||||||
|
}
|
||||||
|
}
|
||||||
|
}
|
||||||
|
}
|
||||||
|
|
||||||
|
comm_flag = 0;
|
||||||
|
if (newton_pair) comm->reverse_comm(this, 18);
|
||||||
|
|
||||||
|
// Calculate contributions to strain tensor
|
||||||
|
double denom;
|
||||||
|
for (i = 0; i < nlocal; i++) {
|
||||||
|
if (!(mask[i] & groupbit)) continue;
|
||||||
|
for (j = 0; j < 3; j++) {
|
||||||
|
for (k = 0; k < 3; k++) {
|
||||||
|
Y_tmp[j][k] = Y[i][j][k];
|
||||||
|
X_tmp[j][k] = X[i][j][k];
|
||||||
|
}
|
||||||
|
}
|
||||||
|
|
||||||
|
if (dim == 3) {
|
||||||
|
invert3(Y_tmp, Y_inv);
|
||||||
|
} else {
|
||||||
|
denom = Y_tmp[0][0] * Y_tmp[1][1] - Y_tmp[0][1] * Y_tmp[1][0];
|
||||||
|
if (denom != 0.0) denom = 1.0 / denom;
|
||||||
|
Y_inv[0][0] = Y_tmp[1][1] * denom;
|
||||||
|
Y_inv[0][1] = -Y_tmp[0][1] * denom;
|
||||||
|
Y_inv[1][0] = -Y_tmp[1][0] * denom;
|
||||||
|
Y_inv[1][1] = Y_tmp[0][0] * denom;
|
||||||
|
}
|
||||||
|
|
||||||
|
times3(X_tmp, Y_inv, F_tmp);
|
||||||
|
|
||||||
|
for (j = 0; j < 3; j++) {
|
||||||
|
for (k = 0; k < 3; k++) {
|
||||||
|
F[i][j][k] = F_tmp[j][k];
|
||||||
|
}
|
||||||
|
}
|
||||||
|
}
|
||||||
|
|
||||||
|
comm->forward_comm(this);
|
||||||
|
|
||||||
|
// Second loop through neighbors
|
||||||
|
for (ii = 0; ii < inum; ii++) {
|
||||||
|
i = ilist[ii];
|
||||||
|
if (!(mask[i] & groupbit)) continue;
|
||||||
|
|
||||||
|
itype = type[i];
|
||||||
|
jlist = firstneigh[i];
|
||||||
|
jnum = numneigh[i];
|
||||||
|
|
||||||
|
for (jj = 0; jj < jnum; jj++) {
|
||||||
|
j = jlist[jj];
|
||||||
|
j &= NEIGHMASK;
|
||||||
|
|
||||||
|
if (!(mask[j] & groupbit)) continue;
|
||||||
|
|
||||||
|
jtype = type[j];
|
||||||
|
r[0] = x[i][0] - x[j][0];
|
||||||
|
r[1] = x[i][1] - x[j][1];
|
||||||
|
r[2] = x[i][2] - x[j][2];
|
||||||
|
rsq = lensq3(r);
|
||||||
|
|
||||||
|
// Only include contributions from atoms that are CURRENTLY neighbors
|
||||||
|
if (cut_style == TYPE) {
|
||||||
|
if (rsq >= cutsq[itype][jtype]) continue;
|
||||||
|
} else if (cut_style == CUSTOM) {
|
||||||
|
if (rsq >= cutsq_custom) continue;
|
||||||
|
} else {
|
||||||
|
radsum = radius[i] + radius[j];
|
||||||
|
if (rsq >= radsum * radsum) continue;
|
||||||
|
}
|
||||||
|
|
||||||
|
r0[0] = x0[i][0] - x0[j][0];
|
||||||
|
r0[1] = x0[i][1] - x0[j][1];
|
||||||
|
r0[2] = x0[i][2] - x0[j][2];
|
||||||
|
minimum_image0(r0);
|
||||||
|
|
||||||
|
// E * r0
|
||||||
|
for (k = 0; k < 3; k++) {
|
||||||
|
temp[k] = 0.0;
|
||||||
|
for (l = 0; l < 3; l++)
|
||||||
|
temp[k] += F[i][k][l] * r0[l];
|
||||||
|
}
|
||||||
|
|
||||||
|
sub3(r, temp, temp);
|
||||||
|
array_atom[i][0] += lensq3(temp);
|
||||||
|
norm[i] += 1;
|
||||||
|
|
||||||
|
if (newton_pair || j < nlocal) {
|
||||||
|
for (k = 0; k < 3; k++) {
|
||||||
|
temp[k] = 0.0;
|
||||||
|
for (l = 0; l < 3; l++)
|
||||||
|
temp[k] += F[j][k][l] * r0[l];
|
||||||
|
}
|
||||||
|
|
||||||
|
sub3(r, temp, temp);
|
||||||
|
array_atom[j][0] += lensq3(temp);
|
||||||
|
norm[j] += 1;
|
||||||
|
}
|
||||||
|
}
|
||||||
|
}
|
||||||
|
|
||||||
|
comm_flag = 1;
|
||||||
|
if (newton_pair) comm->reverse_comm(this, 2);
|
||||||
|
|
||||||
|
for (i = 0; i < nlocal; i++) {
|
||||||
|
if (!(mask[i] & groupbit)) continue;
|
||||||
|
|
||||||
|
if (norm[i] != 0)
|
||||||
|
array_atom[i][0] /= norm[i];
|
||||||
|
else
|
||||||
|
array_atom[i][0] = 0.0;
|
||||||
|
array_atom[i][0] = sqrt(array_atom[i][0]);
|
||||||
|
|
||||||
|
for (j = 0; j < 3; j++)
|
||||||
|
for (k = 0; k < 3; k++)
|
||||||
|
F_tmp[j][k] = F[i][j][k];
|
||||||
|
|
||||||
|
transpose_times3(F_tmp, F_tmp, E);
|
||||||
|
for (j = 0; j < dim; j++) E[j][j] -= 1.0;
|
||||||
|
|
||||||
|
evol = (E[0][0] + E[1][1] + E[2][2]) / dim;
|
||||||
|
|
||||||
|
// Calculate deviatoric strain
|
||||||
|
for (j = 0; j < dim; j++) E[j][j] -= evol;
|
||||||
|
j2 = 0.0;
|
||||||
|
for (j = 0; j < 3; j++)
|
||||||
|
for (k = 0; k < 3; k++)
|
||||||
|
j2 += E[j][k] * E[j][k];
|
||||||
|
|
||||||
|
edev = sqrt(0.5 * j2);
|
||||||
|
|
||||||
|
array_atom[i][1] = evol;
|
||||||
|
array_atom[i][2] = edev;
|
||||||
|
}
|
||||||
|
}
|
||||||
|
|
||||||
|
/* ---------------------------------------------------------------------- */
|
||||||
|
|
||||||
|
int FixNonaffineDisplacement::pack_reverse_comm(int n, int first, double *buf)
|
||||||
|
{
|
||||||
|
int i, m, last, k, l;
|
||||||
|
|
||||||
|
m = 0;
|
||||||
|
last = first + n;
|
||||||
|
for (i = first; i < last; i++) {
|
||||||
|
if (comm_flag == 0) {
|
||||||
|
for (k = 0; k < 3; k++) {
|
||||||
|
for (l = 0; l < 3; l++) {
|
||||||
|
buf[m++] = X[i][k][l];
|
||||||
|
buf[m++] = Y[i][k][l];
|
||||||
|
}
|
||||||
|
}
|
||||||
|
} else {
|
||||||
|
buf[m++] = array_atom[i][0];
|
||||||
|
buf[m++] = ubuf(norm[i]).d;
|
||||||
|
}
|
||||||
|
}
|
||||||
|
return m;
|
||||||
|
}
|
||||||
|
|
||||||
|
/* ---------------------------------------------------------------------- */
|
||||||
|
|
||||||
|
void FixNonaffineDisplacement::unpack_reverse_comm(int n, int *list, double *buf)
|
||||||
|
{
|
||||||
|
int i, j, m, k, l;
|
||||||
|
|
||||||
|
m = 0;
|
||||||
|
for (i = 0; i < n; i++) {
|
||||||
|
j = list[i];
|
||||||
|
if (comm_flag == 0) {
|
||||||
|
for (k = 0; k < 3; k++) {
|
||||||
|
for (l = 0; l < 3; l++) {
|
||||||
|
X[j][k][l] += buf[m++];
|
||||||
|
Y[j][k][l] += buf[m++];
|
||||||
|
}
|
||||||
|
}
|
||||||
|
} else {
|
||||||
|
array_atom[j][0] += buf[m++];
|
||||||
|
norm[j] += (int) ubuf(buf[m++]).i;
|
||||||
|
}
|
||||||
|
}
|
||||||
|
}
|
||||||
|
|
||||||
|
/* ---------------------------------------------------------------------- */
|
||||||
|
|
||||||
|
int FixNonaffineDisplacement::pack_forward_comm(int n, int *list, double *buf,
|
||||||
|
int /*pbc_flag*/, int * /*pbc*/)
|
||||||
|
{
|
||||||
|
int i, j, m, k, l;
|
||||||
|
|
||||||
|
m = 0;
|
||||||
|
for (i = 0; i < n; i++) {
|
||||||
|
j = list[i];
|
||||||
|
for (k = 0; k < 3; k++) {
|
||||||
|
for (l = 0; l < 3; l ++) {
|
||||||
|
buf[m++] = F[j][k][l];
|
||||||
|
}
|
||||||
|
}
|
||||||
|
}
|
||||||
|
|
||||||
|
return m;
|
||||||
|
}
|
||||||
|
|
||||||
|
/* ---------------------------------------------------------------------- */
|
||||||
|
|
||||||
|
void FixNonaffineDisplacement::unpack_forward_comm(int n, int first, double *buf)
|
||||||
|
{
|
||||||
|
int i, m, last, k, l;
|
||||||
|
|
||||||
|
m = 0;
|
||||||
|
last = first + n;
|
||||||
|
for (i = first; i < last; i++) {
|
||||||
|
for (k = 0; k < 3; k++) {
|
||||||
|
for (l = 0; l < 3; l ++) {
|
||||||
|
F[i][k][l] = buf[m++];
|
||||||
|
}
|
||||||
|
}
|
||||||
|
}
|
||||||
|
}
|
||||||
|
|
||||||
|
/* ---------------------------------------------------------------------- */
|
||||||
|
|
||||||
|
void FixNonaffineDisplacement::minimum_image0(double *delta)
|
||||||
|
{
|
||||||
|
if (domain->triclinic == 0) {
|
||||||
|
if (domain->xperiodic) {
|
||||||
|
while (fabs(delta[0]) > xprd0_half) {
|
||||||
|
if (delta[0] < 0.0) delta[0] += xprd0;
|
||||||
|
else delta[0] -= xprd0;
|
||||||
|
}
|
||||||
|
}
|
||||||
|
if (domain->yperiodic) {
|
||||||
|
while (fabs(delta[1]) > yprd0_half) {
|
||||||
|
if (delta[1] < 0.0) delta[1] += yprd0;
|
||||||
|
else delta[1] -= yprd0;
|
||||||
|
}
|
||||||
|
}
|
||||||
|
if (domain->zperiodic) {
|
||||||
|
while (fabs(delta[2]) > zprd0_half) {
|
||||||
|
if (delta[2] < 0.0) delta[2] += zprd0;
|
||||||
|
else delta[2] -= zprd0;
|
||||||
|
}
|
||||||
|
}
|
||||||
|
|
||||||
|
} else {
|
||||||
|
if (domain->zperiodic) {
|
||||||
|
while (fabs(delta[2]) > zprd0_half) {
|
||||||
|
if (delta[2] < 0.0) {
|
||||||
|
delta[2] += zprd0;
|
||||||
|
delta[1] += yz0;
|
||||||
|
delta[0] += xz0;
|
||||||
|
} else {
|
||||||
|
delta[2] -= zprd0;
|
||||||
|
delta[1] -= yz0;
|
||||||
|
delta[0] -= xz0;
|
||||||
|
}
|
||||||
|
}
|
||||||
|
}
|
||||||
|
if (domain->yperiodic) {
|
||||||
|
while (fabs(delta[1]) > yprd0_half) {
|
||||||
|
if (delta[1] < 0.0) {
|
||||||
|
delta[1] += yprd0;
|
||||||
|
delta[0] += xy0;
|
||||||
|
} else {
|
||||||
|
delta[1] -= yprd0;
|
||||||
|
delta[0] -= xy0;
|
||||||
|
}
|
||||||
|
}
|
||||||
|
}
|
||||||
|
if (domain->xperiodic) {
|
||||||
|
while (fabs(delta[0]) > xprd0_half) {
|
||||||
|
if (delta[0] < 0.0) delta[0] += xprd0;
|
||||||
|
else delta[0] -= xprd0;
|
||||||
|
}
|
||||||
|
}
|
||||||
|
}
|
||||||
|
}
|
||||||
|
|
||||||
|
/* ---------------------------------------------------------------------- */
|
||||||
|
|
||||||
|
void FixNonaffineDisplacement::grow_arrays(int nmax_new)
|
||||||
|
{
|
||||||
|
nmax = nmax_new;
|
||||||
|
memory->destroy(X);
|
||||||
|
memory->destroy(Y);
|
||||||
|
memory->destroy(F);
|
||||||
|
memory->destroy(norm);
|
||||||
|
memory->create(X, nmax, 3, 3, "fix_nonaffine_displacement:X");
|
||||||
|
memory->create(Y, nmax, 3, 3, "fix_nonaffine_displacement:Y");
|
||||||
|
memory->create(F, nmax, 3, 3, "fix_nonaffine_displacement:F");
|
||||||
|
memory->create(norm, nmax, "fix_nonaffine_displacement:norm");
|
||||||
|
}
|
||||||
71
src/EXTRA-FIX/fix_nonaffine_displacement.h
Normal file
71
src/EXTRA-FIX/fix_nonaffine_displacement.h
Normal file
@ -0,0 +1,71 @@
|
|||||||
|
/* -*- c++ -*- ----------------------------------------------------------
|
||||||
|
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
|
||||||
|
https://www.lammps.org/, Sandia National Laboratories
|
||||||
|
LAMMPS development team: developers@lammps.org
|
||||||
|
|
||||||
|
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 FIX_CLASS
|
||||||
|
// clang-format off
|
||||||
|
FixStyle(nonaffine/displacement,FixNonaffineDisplacement)
|
||||||
|
// clang-format on
|
||||||
|
#else
|
||||||
|
|
||||||
|
#ifndef LMP_FIX_NONAFFINE_DISPLACEMENT_H
|
||||||
|
#define LMP_FIX_NONAFFINE_DISPLACEMENT_H
|
||||||
|
|
||||||
|
#include "fix.h"
|
||||||
|
|
||||||
|
namespace LAMMPS_NS {
|
||||||
|
|
||||||
|
class FixNonaffineDisplacement : public Fix {
|
||||||
|
public:
|
||||||
|
FixNonaffineDisplacement(class LAMMPS *, int, char **);
|
||||||
|
~FixNonaffineDisplacement() override;
|
||||||
|
int setmask() override;
|
||||||
|
void post_constructor() override;
|
||||||
|
void init() override;
|
||||||
|
void init_list(int, class NeighList *) override;
|
||||||
|
void setup(int);
|
||||||
|
void post_force(int) override;
|
||||||
|
void write_restart(FILE *fp) override;
|
||||||
|
void restart(char *buf) override;
|
||||||
|
int pack_forward_comm(int, int *, double *, int, int *) override;
|
||||||
|
void unpack_forward_comm(int, int, double *) override;
|
||||||
|
int pack_reverse_comm(int, int, double *) override;
|
||||||
|
void unpack_reverse_comm(int, int *, double *) override;
|
||||||
|
|
||||||
|
private:
|
||||||
|
double dtv;
|
||||||
|
char *id_fix;
|
||||||
|
class FixStoreAtom *fix;
|
||||||
|
int nmax, comm_flag;
|
||||||
|
int nad_style, cut_style;
|
||||||
|
int reference_style, offset_timestep, reference_timestep, update_timestep;
|
||||||
|
int reference_saved;
|
||||||
|
double cutoff_custom, cutsq_custom, mycutneigh;
|
||||||
|
double xprd0, yprd0, zprd0, xprd0_half, yprd0_half, zprd0_half, xy0, xz0, yz0;
|
||||||
|
|
||||||
|
double ***X, ***Y, ***F;
|
||||||
|
int *norm;
|
||||||
|
|
||||||
|
class NeighList *list; // half neighbor list
|
||||||
|
|
||||||
|
|
||||||
|
void integrate_velocity();
|
||||||
|
void calculate_D2Min();
|
||||||
|
void save_reference_state();
|
||||||
|
void minimum_image0(double *);
|
||||||
|
void grow_arrays(int);
|
||||||
|
};
|
||||||
|
|
||||||
|
} // namespace LAMMPS_NS
|
||||||
|
|
||||||
|
#endif
|
||||||
|
#endif
|
||||||
@ -11,6 +11,10 @@
|
|||||||
See the README file in the top-level LAMMPS directory.
|
See the README file in the top-level LAMMPS directory.
|
||||||
------------------------------------------------------------------------- */
|
------------------------------------------------------------------------- */
|
||||||
|
|
||||||
|
/* ----------------------------------------------------------------------
|
||||||
|
Contributing authors: Joel Clemmer (SNL), Ishan Srivastava (LBNL)
|
||||||
|
------------------------------------------------------------------------- */
|
||||||
|
|
||||||
#include "compute_fabric.h"
|
#include "compute_fabric.h"
|
||||||
|
|
||||||
#include "atom.h"
|
#include "atom.h"
|
||||||
|
|||||||
@ -123,6 +123,10 @@ void PairPACEExtrapolationKokkos<DeviceType>::grow(int natom, int maxneigh)
|
|||||||
// hard-core repulsion
|
// hard-core repulsion
|
||||||
MemKK::realloc_kokkos(rho_core, "pace:rho_core", natom);
|
MemKK::realloc_kokkos(rho_core, "pace:rho_core", natom);
|
||||||
MemKK::realloc_kokkos(dF_drho_core, "pace:dF_drho_core", natom);
|
MemKK::realloc_kokkos(dF_drho_core, "pace:dF_drho_core", natom);
|
||||||
|
MemKK::realloc_kokkos(dF_dfcut, "pace:dF_dfcut", natom);
|
||||||
|
MemKK::realloc_kokkos(d_d_min, "pace:r_min_pair", natom);
|
||||||
|
MemKK::realloc_kokkos(d_jj_min, "pace:j_min_pair", natom);
|
||||||
|
MemKK::realloc_kokkos(d_corerep, "pace:corerep", natom); // per-atom corerep
|
||||||
|
|
||||||
MemKK::realloc_kokkos(dB_flatten, "pace:dB_flatten", natom, idx_ms_combs_max, basis_set->rankmax);
|
MemKK::realloc_kokkos(dB_flatten, "pace:dB_flatten", natom, idx_ms_combs_max, basis_set->rankmax);
|
||||||
|
|
||||||
@ -219,6 +223,24 @@ void PairPACEExtrapolationKokkos<DeviceType>::copy_pertype()
|
|||||||
|
|
||||||
Kokkos::deep_copy(d_wpre, h_wpre);
|
Kokkos::deep_copy(d_wpre, h_wpre);
|
||||||
Kokkos::deep_copy(d_mexp, h_mexp);
|
Kokkos::deep_copy(d_mexp, h_mexp);
|
||||||
|
|
||||||
|
|
||||||
|
// ZBL core-rep
|
||||||
|
MemKK::realloc_kokkos(d_cut_in, "pace:d_cut_in", nelements, nelements);
|
||||||
|
MemKK::realloc_kokkos(d_dcut_in, "pace:d_dcut_in", nelements, nelements);
|
||||||
|
auto h_cut_in = Kokkos::create_mirror_view(d_cut_in);
|
||||||
|
auto h_dcut_in = Kokkos::create_mirror_view(d_dcut_in);
|
||||||
|
|
||||||
|
for (int mu_i = 0; mu_i < nelements; ++mu_i) {
|
||||||
|
for (int mu_j = 0; mu_j < nelements; ++mu_j) {
|
||||||
|
h_cut_in(mu_i,mu_j) = basis_set->map_bond_specifications.at({mu_i,mu_j}).rcut_in;
|
||||||
|
h_dcut_in(mu_i,mu_j) = basis_set->map_bond_specifications.at({mu_i,mu_j}).dcut_in;
|
||||||
|
}
|
||||||
|
}
|
||||||
|
Kokkos::deep_copy(d_cut_in, h_cut_in);
|
||||||
|
Kokkos::deep_copy(d_dcut_in, h_dcut_in);
|
||||||
|
|
||||||
|
is_zbl = basis_set->radial_functions->inner_cutoff_type == "zbl";
|
||||||
}
|
}
|
||||||
|
|
||||||
/* ---------------------------------------------------------------------- */
|
/* ---------------------------------------------------------------------- */
|
||||||
@ -573,13 +595,20 @@ void PairPACEExtrapolationKokkos<DeviceType>::compute(int eflag_in, int vflag_in
|
|||||||
d_vatom = k_vatom.view<DeviceType>();
|
d_vatom = k_vatom.view<DeviceType>();
|
||||||
}
|
}
|
||||||
|
|
||||||
if (gamma_flag && atom->nlocal > nmax) {
|
if (flag_compute_extrapolation_grade && atom->nlocal > nmax) {
|
||||||
memory->destroy(extrapolation_grade_gamma);
|
memory->destroy(extrapolation_grade_gamma);
|
||||||
nmax = atom->nlocal;
|
nmax = atom->nlocal;
|
||||||
memory->create(extrapolation_grade_gamma, nmax, "pace/atom:gamma");
|
memory->create(extrapolation_grade_gamma, nmax, "pace/atom:gamma");
|
||||||
//zeroify array
|
//zeroify array
|
||||||
memset(extrapolation_grade_gamma, 0, nmax * sizeof(*extrapolation_grade_gamma));
|
memset(extrapolation_grade_gamma, 0, nmax * sizeof(*extrapolation_grade_gamma));
|
||||||
}
|
}
|
||||||
|
if (flag_corerep_factor && atom->nlocal > nmax_corerep) {
|
||||||
|
memory->destroy(corerep_factor);
|
||||||
|
nmax_corerep = atom->nlocal;
|
||||||
|
memory->create(corerep_factor, nmax_corerep, "pace/atom:corerep");
|
||||||
|
//zeroify array
|
||||||
|
memset(corerep_factor, 0, nmax_corerep * sizeof(*corerep_factor));
|
||||||
|
}
|
||||||
|
|
||||||
copymode = 1;
|
copymode = 1;
|
||||||
if (!force->newton_pair)
|
if (!force->newton_pair)
|
||||||
@ -631,8 +660,13 @@ void PairPACEExtrapolationKokkos<DeviceType>::compute(int eflag_in, int vflag_in
|
|||||||
Kokkos::deep_copy(A_rank1, 0.0);
|
Kokkos::deep_copy(A_rank1, 0.0);
|
||||||
Kokkos::deep_copy(rhos, 0.0);
|
Kokkos::deep_copy(rhos, 0.0);
|
||||||
|
|
||||||
|
Kokkos::deep_copy(rho_core, 0.0);
|
||||||
|
Kokkos::deep_copy(d_d_min, PairPACEExtrapolation::aceimpl->basis_set->cutoffmax);
|
||||||
|
Kokkos::deep_copy(d_jj_min, -1);
|
||||||
|
|
||||||
Kokkos::deep_copy(projections, 0.0);
|
Kokkos::deep_copy(projections, 0.0);
|
||||||
Kokkos::deep_copy(d_gamma, 0.0);
|
Kokkos::deep_copy(d_gamma, 0.0);
|
||||||
|
Kokkos::deep_copy(d_corerep, 0.0);
|
||||||
|
|
||||||
EV_FLOAT ev_tmp;
|
EV_FLOAT ev_tmp;
|
||||||
|
|
||||||
@ -696,7 +730,7 @@ void PairPACEExtrapolationKokkos<DeviceType>::compute(int eflag_in, int vflag_in
|
|||||||
}
|
}
|
||||||
|
|
||||||
//ComputeGamma
|
//ComputeGamma
|
||||||
if (gamma_flag) {
|
if (flag_compute_extrapolation_grade) {
|
||||||
typename Kokkos::RangePolicy<DeviceType,TagPairPACEComputeGamma> policy_gamma(0,chunk_size);
|
typename Kokkos::RangePolicy<DeviceType,TagPairPACEComputeGamma> policy_gamma(0,chunk_size);
|
||||||
Kokkos::parallel_for("ComputeGamma",policy_gamma,*this);
|
Kokkos::parallel_for("ComputeGamma",policy_gamma,*this);
|
||||||
}
|
}
|
||||||
@ -738,12 +772,17 @@ void PairPACEExtrapolationKokkos<DeviceType>::compute(int eflag_in, int vflag_in
|
|||||||
}
|
}
|
||||||
ev += ev_tmp;
|
ev += ev_tmp;
|
||||||
|
|
||||||
//if gamma_flag - copy current d_gamma to extrapolation_grade_gamma
|
//if flag_compute_extrapolation_grade - copy current d_gamma to extrapolation_grade_gamma
|
||||||
if (gamma_flag){
|
if (flag_compute_extrapolation_grade){
|
||||||
h_gamma = Kokkos::create_mirror_view(d_gamma);
|
h_gamma = Kokkos::create_mirror_view(d_gamma);
|
||||||
Kokkos::deep_copy(h_gamma, d_gamma);
|
Kokkos::deep_copy(h_gamma, d_gamma);
|
||||||
memcpy(extrapolation_grade_gamma+chunk_offset, (void *) h_gamma.data(), sizeof(double)*chunk_size);
|
memcpy(extrapolation_grade_gamma+chunk_offset, (void *) h_gamma.data(), sizeof(double)*chunk_size);
|
||||||
}
|
}
|
||||||
|
if (flag_corerep_factor) {
|
||||||
|
h_corerep = Kokkos::create_mirror_view(d_corerep);
|
||||||
|
Kokkos::deep_copy(h_corerep,d_corerep);
|
||||||
|
memcpy(corerep_factor+chunk_offset, (void *) h_corerep.data(), sizeof(double)*chunk_size);
|
||||||
|
}
|
||||||
|
|
||||||
chunk_offset += chunk_size;
|
chunk_offset += chunk_size;
|
||||||
} // end while
|
} // end while
|
||||||
@ -799,6 +838,7 @@ void PairPACEExtrapolationKokkos<DeviceType>::operator() (TagPairPACEComputeNeig
|
|||||||
const X_FLOAT ytmp = x(i,1);
|
const X_FLOAT ytmp = x(i,1);
|
||||||
const X_FLOAT ztmp = x(i,2);
|
const X_FLOAT ztmp = x(i,2);
|
||||||
const int jnum = d_numneigh[i];
|
const int jnum = d_numneigh[i];
|
||||||
|
const int mu_i = d_map(type(i));
|
||||||
|
|
||||||
// get a pointer to scratch memory
|
// get a pointer to scratch memory
|
||||||
// This is used to cache whether or not an atom is within the cutoff
|
// This is used to cache whether or not an atom is within the cutoff
|
||||||
@ -858,6 +898,36 @@ void PairPACEExtrapolationKokkos<DeviceType>::operator() (TagPairPACEComputeNeig
|
|||||||
}
|
}
|
||||||
offset++;
|
offset++;
|
||||||
});
|
});
|
||||||
|
|
||||||
|
if (is_zbl) {
|
||||||
|
//adapted from https://www.osti.gov/servlets/purl/1429450
|
||||||
|
if (ncount > 0) {
|
||||||
|
using minloc_value_type=Kokkos::MinLoc<F_FLOAT,int>::value_type;
|
||||||
|
minloc_value_type djjmin;
|
||||||
|
djjmin.val=1e20;
|
||||||
|
djjmin.loc=-1;
|
||||||
|
Kokkos::MinLoc<F_FLOAT,int> reducer_scalar(djjmin);
|
||||||
|
// loop over ncount (actual neighbours withing cutoff) rather than jnum (total number of neigh in cutoff+skin)
|
||||||
|
Kokkos::parallel_reduce(Kokkos::TeamThreadRange(team, ncount),
|
||||||
|
[&](const int offset, minloc_value_type &min_d_dist) {
|
||||||
|
int j = d_nearest(ii,offset);
|
||||||
|
j &= NEIGHMASK;
|
||||||
|
const int jtype = type(j);
|
||||||
|
auto r = d_rnorms(ii,offset);
|
||||||
|
const int mu_j = d_map(type(j));
|
||||||
|
const F_FLOAT d = r - (d_cut_in(mu_i, mu_j) - d_dcut_in(mu_i, mu_j));
|
||||||
|
if (d < min_d_dist.val) {
|
||||||
|
min_d_dist.val = d;
|
||||||
|
min_d_dist.loc = offset;
|
||||||
|
}
|
||||||
|
}, reducer_scalar);
|
||||||
|
d_d_min(ii) = djjmin.val;
|
||||||
|
d_jj_min(ii) = djjmin.loc;// d_jj_min should be NOT in 0..jnum range, but in 0..d_ncount(<=jnum)
|
||||||
|
} else {
|
||||||
|
d_d_min(ii) = 1e20;
|
||||||
|
d_jj_min(ii) = -1;
|
||||||
|
}
|
||||||
|
}
|
||||||
}
|
}
|
||||||
|
|
||||||
/* ---------------------------------------------------------------------- */
|
/* ---------------------------------------------------------------------- */
|
||||||
@ -998,7 +1068,7 @@ void PairPACEExtrapolationKokkos<DeviceType>::operator() (TagPairPACEComputeRho,
|
|||||||
|
|
||||||
|
|
||||||
//gamma_i
|
//gamma_i
|
||||||
if (gamma_flag)
|
if (flag_compute_extrapolation_grade)
|
||||||
Kokkos::atomic_add(&projections(ii, func_ind), d_gen_cgs(mu_i, idx_ms_comb) * A_cur);
|
Kokkos::atomic_add(&projections(ii, func_ind), d_gen_cgs(mu_i, idx_ms_comb) * A_cur);
|
||||||
|
|
||||||
} else { // rank > 1
|
} else { // rank > 1
|
||||||
@ -1037,7 +1107,7 @@ void PairPACEExtrapolationKokkos<DeviceType>::operator() (TagPairPACEComputeRho,
|
|||||||
Kokkos::atomic_add(&rhos(ii, p), B.real_part_product(d_coeffs(mu_i, func_ind, p) * d_gen_cgs(mu_i, idx_ms_comb)));
|
Kokkos::atomic_add(&rhos(ii, p), B.real_part_product(d_coeffs(mu_i, func_ind, p) * d_gen_cgs(mu_i, idx_ms_comb)));
|
||||||
}
|
}
|
||||||
//gamma_i
|
//gamma_i
|
||||||
if (gamma_flag)
|
if (flag_compute_extrapolation_grade)
|
||||||
Kokkos::atomic_add(&projections(ii, func_ind), B.real_part_product(d_gen_cgs(mu_i, idx_ms_comb)));
|
Kokkos::atomic_add(&projections(ii, func_ind), B.real_part_product(d_gen_cgs(mu_i, idx_ms_comb)));
|
||||||
}
|
}
|
||||||
}
|
}
|
||||||
@ -1056,23 +1126,45 @@ void PairPACEExtrapolationKokkos<DeviceType>::operator() (TagPairPACEComputeFS,
|
|||||||
const int ndensity = d_ndensity(mu_i);
|
const int ndensity = d_ndensity(mu_i);
|
||||||
|
|
||||||
double evdwl, fcut, dfcut;
|
double evdwl, fcut, dfcut;
|
||||||
|
double evdwl_cut;
|
||||||
evdwl = fcut = dfcut = 0.0;
|
evdwl = fcut = dfcut = 0.0;
|
||||||
|
|
||||||
inner_cutoff(rho_core(ii), rho_cut, drho_cut, fcut, dfcut);
|
inner_cutoff(rho_core(ii), rho_cut, drho_cut, fcut, dfcut);
|
||||||
FS_values_and_derivatives(ii, evdwl, mu_i);
|
FS_values_and_derivatives(ii, evdwl, mu_i);
|
||||||
|
|
||||||
|
if (is_zbl) {
|
||||||
|
if (d_jj_min(ii) != -1) {
|
||||||
|
const int mu_jmin = d_mu(ii,d_jj_min(ii));
|
||||||
|
F_FLOAT dcutin = d_dcut_in(mu_i, mu_jmin);
|
||||||
|
F_FLOAT transition_coordinate = dcutin - d_d_min(ii); // == cutin - r_min
|
||||||
|
cutoff_func_poly(transition_coordinate, dcutin, dcutin, fcut, dfcut);
|
||||||
|
dfcut = -dfcut; // invert, because rho_core = cutin - r_min
|
||||||
|
} else {
|
||||||
|
// no neighbours
|
||||||
|
fcut = 1;
|
||||||
|
dfcut = 0;
|
||||||
|
}
|
||||||
|
evdwl_cut = evdwl * fcut + rho_core(ii) * (1 - fcut); // evdwl * fcut + rho_core_uncut - rho_core_uncut* fcut
|
||||||
|
dF_drho_core(ii) = 1 - fcut;
|
||||||
|
dF_dfcut(ii) = evdwl * dfcut - rho_core(ii) * dfcut;
|
||||||
|
} else {
|
||||||
|
inner_cutoff(rho_core(ii), rho_cut, drho_cut, fcut, dfcut);
|
||||||
dF_drho_core(ii) = evdwl * dfcut + 1;
|
dF_drho_core(ii) = evdwl * dfcut + 1;
|
||||||
|
evdwl_cut = evdwl * fcut + rho_core(ii);
|
||||||
|
}
|
||||||
for (int p = 0; p < ndensity; ++p)
|
for (int p = 0; p < ndensity; ++p)
|
||||||
dF_drho(ii, p) *= fcut;
|
dF_drho(ii, p) *= fcut;
|
||||||
|
|
||||||
|
|
||||||
// tally energy contribution
|
// tally energy contribution
|
||||||
if (eflag) {
|
if (eflag) {
|
||||||
double evdwl_cut = evdwl * fcut + rho_core(ii);
|
|
||||||
// E0 shift
|
// E0 shift
|
||||||
evdwl_cut += d_E0vals(mu_i);
|
evdwl_cut += d_E0vals(mu_i);
|
||||||
e_atom(ii) = evdwl_cut;
|
e_atom(ii) = evdwl_cut;
|
||||||
}
|
}
|
||||||
|
|
||||||
|
if (flag_corerep_factor)
|
||||||
|
d_corerep(ii) = 1-fcut;
|
||||||
}
|
}
|
||||||
|
|
||||||
/* ---------------------------------------------------------------------- */
|
/* ---------------------------------------------------------------------- */
|
||||||
@ -1240,6 +1332,15 @@ void PairPACEExtrapolationKokkos<DeviceType>::operator() (TagPairPACEComputeDeri
|
|||||||
f_ij(ii, jj, 0) = scale * f_ji[0] + fpair * r_hat[0];
|
f_ij(ii, jj, 0) = scale * f_ji[0] + fpair * r_hat[0];
|
||||||
f_ij(ii, jj, 1) = scale * f_ji[1] + fpair * r_hat[1];
|
f_ij(ii, jj, 1) = scale * f_ji[1] + fpair * r_hat[1];
|
||||||
f_ij(ii, jj, 2) = scale * f_ji[2] + fpair * r_hat[2];
|
f_ij(ii, jj, 2) = scale * f_ji[2] + fpair * r_hat[2];
|
||||||
|
|
||||||
|
if (is_zbl) {
|
||||||
|
if (jj==d_jj_min(ii)) {
|
||||||
|
// DCRU = 1.0
|
||||||
|
f_ij(ii, jj, 0) += dF_dfcut(ii) * r_hat[0];
|
||||||
|
f_ij(ii, jj, 1) += dF_dfcut(ii) * r_hat[1];
|
||||||
|
f_ij(ii, jj, 2) += dF_dfcut(ii) * r_hat[2];
|
||||||
|
}
|
||||||
|
}
|
||||||
}
|
}
|
||||||
|
|
||||||
/* ---------------------------------------------------------------------- */
|
/* ---------------------------------------------------------------------- */
|
||||||
@ -1777,6 +1878,8 @@ double PairPACEExtrapolationKokkos<DeviceType>::memory_usage()
|
|||||||
bytes += MemKK::memory_usage(weights_rank1);
|
bytes += MemKK::memory_usage(weights_rank1);
|
||||||
bytes += MemKK::memory_usage(rho_core);
|
bytes += MemKK::memory_usage(rho_core);
|
||||||
bytes += MemKK::memory_usage(dF_drho_core);
|
bytes += MemKK::memory_usage(dF_drho_core);
|
||||||
|
bytes += MemKK::memory_usage(dF_dfcut);
|
||||||
|
bytes += MemKK::memory_usage(d_corerep);
|
||||||
bytes += MemKK::memory_usage(dB_flatten);
|
bytes += MemKK::memory_usage(dB_flatten);
|
||||||
bytes += MemKK::memory_usage(fr);
|
bytes += MemKK::memory_usage(fr);
|
||||||
bytes += MemKK::memory_usage(dfr);
|
bytes += MemKK::memory_usage(dfr);
|
||||||
@ -1794,6 +1897,8 @@ double PairPACEExtrapolationKokkos<DeviceType>::memory_usage()
|
|||||||
bytes += MemKK::memory_usage(d_mu);
|
bytes += MemKK::memory_usage(d_mu);
|
||||||
bytes += MemKK::memory_usage(d_rhats);
|
bytes += MemKK::memory_usage(d_rhats);
|
||||||
bytes += MemKK::memory_usage(d_rnorms);
|
bytes += MemKK::memory_usage(d_rnorms);
|
||||||
|
bytes += MemKK::memory_usage(d_d_min);
|
||||||
|
bytes += MemKK::memory_usage(d_jj_min);
|
||||||
bytes += MemKK::memory_usage(d_nearest);
|
bytes += MemKK::memory_usage(d_nearest);
|
||||||
bytes += MemKK::memory_usage(f_ij);
|
bytes += MemKK::memory_usage(f_ij);
|
||||||
bytes += MemKK::memory_usage(d_rho_core_cutoff);
|
bytes += MemKK::memory_usage(d_rho_core_cutoff);
|
||||||
@ -1842,9 +1947,10 @@ double PairPACEExtrapolationKokkos<DeviceType>::memory_usage()
|
|||||||
template<class DeviceType>
|
template<class DeviceType>
|
||||||
void *PairPACEExtrapolationKokkos<DeviceType>::extract(const char *str, int &dim)
|
void *PairPACEExtrapolationKokkos<DeviceType>::extract(const char *str, int &dim)
|
||||||
{
|
{
|
||||||
//check if str=="gamma_flag" then compute extrapolation grades on this iteration
|
|
||||||
dim = 0;
|
dim = 0;
|
||||||
if (strcmp(str, "gamma_flag") == 0) return (void *) &gamma_flag;
|
//check if str=="flag_compute_extrapolation_grade" then compute extrapolation grades on this iteration
|
||||||
|
if (strcmp(str, "gamma_flag") == 0) return (void *) &flag_compute_extrapolation_grade;
|
||||||
|
if (strcmp(str, "corerep_flag") == 0) return (void *) &flag_corerep_factor;
|
||||||
|
|
||||||
dim = 2;
|
dim = 2;
|
||||||
if (strcmp(str, "scale") == 0) return (void *) scale;
|
if (strcmp(str, "scale") == 0) return (void *) scale;
|
||||||
@ -1867,6 +1973,10 @@ void *PairPACEExtrapolationKokkos<DeviceType>::extract_peratom(const char *str,
|
|||||||
ncol = 0;
|
ncol = 0;
|
||||||
return (void *) extrapolation_grade_gamma;
|
return (void *) extrapolation_grade_gamma;
|
||||||
}
|
}
|
||||||
|
if (strcmp(str, "corerep") == 0) {
|
||||||
|
ncol = 0;
|
||||||
|
return (void *) corerep_factor;
|
||||||
|
}
|
||||||
|
|
||||||
return nullptr;
|
return nullptr;
|
||||||
}
|
}
|
||||||
|
|||||||
@ -106,7 +106,6 @@ class PairPACEExtrapolationKokkos : public PairPACEExtrapolation {
|
|||||||
protected:
|
protected:
|
||||||
int inum, maxneigh, chunk_size, chunk_offset, idx_ms_combs_max, total_num_functions_max;
|
int inum, maxneigh, chunk_size, chunk_offset, idx_ms_combs_max, total_num_functions_max;
|
||||||
int host_flag;
|
int host_flag;
|
||||||
int gamma_flag;
|
|
||||||
|
|
||||||
int eflag, vflag;
|
int eflag, vflag;
|
||||||
|
|
||||||
@ -130,6 +129,7 @@ class PairPACEExtrapolationKokkos : public PairPACEExtrapolation {
|
|||||||
tdual_fparams k_cutsq, k_scale;
|
tdual_fparams k_cutsq, k_scale;
|
||||||
typedef Kokkos::View<F_FLOAT**, DeviceType> t_fparams;
|
typedef Kokkos::View<F_FLOAT**, DeviceType> t_fparams;
|
||||||
t_fparams d_cutsq, d_scale;
|
t_fparams d_cutsq, d_scale;
|
||||||
|
t_fparams d_cut_in, d_dcut_in; // inner cutoff
|
||||||
|
|
||||||
typename AT::t_int_1d d_map;
|
typename AT::t_int_1d d_map;
|
||||||
|
|
||||||
@ -234,12 +234,16 @@ class PairPACEExtrapolationKokkos : public PairPACEExtrapolation {
|
|||||||
t_ace_2d rhos;
|
t_ace_2d rhos;
|
||||||
t_ace_2d dF_drho;
|
t_ace_2d dF_drho;
|
||||||
|
|
||||||
|
t_ace_3c dB_flatten;
|
||||||
|
|
||||||
// hard-core repulsion
|
// hard-core repulsion
|
||||||
t_ace_1d rho_core;
|
t_ace_1d rho_core;
|
||||||
t_ace_3c dB_flatten;
|
|
||||||
t_ace_2d cr;
|
t_ace_2d cr;
|
||||||
t_ace_2d dcr;
|
t_ace_2d dcr;
|
||||||
t_ace_1d dF_drho_core;
|
t_ace_1d dF_drho_core;
|
||||||
|
t_ace_1d dF_dfcut;
|
||||||
|
t_ace_1d d_corerep;
|
||||||
|
th_ace_1d h_corerep;
|
||||||
|
|
||||||
// radial functions
|
// radial functions
|
||||||
t_ace_4d fr;
|
t_ace_4d fr;
|
||||||
@ -282,6 +286,11 @@ class PairPACEExtrapolationKokkos : public PairPACEExtrapolation {
|
|||||||
t_ace_3d3 d_rhats;
|
t_ace_3d3 d_rhats;
|
||||||
t_ace_2i d_nearest;
|
t_ace_2i d_nearest;
|
||||||
|
|
||||||
|
// for ZBL core-rep implementation
|
||||||
|
t_ace_1d d_d_min; // [i] -> min-d for atom ii, d=d = r - (cut_in(mu_i, mu_j) - dcut_in(mu_i, mu_j))
|
||||||
|
t_ace_1i d_jj_min; // [i] -> jj-index of nearest neigh (by r-(cut_in-dcut_in) criterion)
|
||||||
|
bool is_zbl;
|
||||||
|
|
||||||
// per-type
|
// per-type
|
||||||
t_ace_1i d_ndensity;
|
t_ace_1i d_ndensity;
|
||||||
t_ace_1i d_npoti;
|
t_ace_1i d_npoti;
|
||||||
|
|||||||
@ -121,6 +121,11 @@ void PairPACEKokkos<DeviceType>::grow(int natom, int maxneigh)
|
|||||||
// hard-core repulsion
|
// hard-core repulsion
|
||||||
MemKK::realloc_kokkos(rho_core, "pace:rho_core", natom);
|
MemKK::realloc_kokkos(rho_core, "pace:rho_core", natom);
|
||||||
MemKK::realloc_kokkos(dF_drho_core, "pace:dF_drho_core", natom);
|
MemKK::realloc_kokkos(dF_drho_core, "pace:dF_drho_core", natom);
|
||||||
|
MemKK::realloc_kokkos(dF_dfcut, "pace:dF_dfcut", natom);
|
||||||
|
MemKK::realloc_kokkos(d_d_min, "pace:r_min_pair", natom);
|
||||||
|
MemKK::realloc_kokkos(d_jj_min, "pace:j_min_pair", natom);
|
||||||
|
MemKK::realloc_kokkos(d_corerep, "pace:corerep", natom); // per-atom corerep
|
||||||
|
|
||||||
MemKK::realloc_kokkos(dB_flatten, "pace:dB_flatten", natom, idx_rho_max, basis_set->rankmax);
|
MemKK::realloc_kokkos(dB_flatten, "pace:dB_flatten", natom, idx_rho_max, basis_set->rankmax);
|
||||||
}
|
}
|
||||||
|
|
||||||
@ -212,6 +217,23 @@ void PairPACEKokkos<DeviceType>::copy_pertype()
|
|||||||
|
|
||||||
Kokkos::deep_copy(d_wpre, h_wpre);
|
Kokkos::deep_copy(d_wpre, h_wpre);
|
||||||
Kokkos::deep_copy(d_mexp, h_mexp);
|
Kokkos::deep_copy(d_mexp, h_mexp);
|
||||||
|
|
||||||
|
// ZBL core-rep
|
||||||
|
MemKK::realloc_kokkos(d_cut_in, "pace:d_cut_in", nelements, nelements);
|
||||||
|
MemKK::realloc_kokkos(d_dcut_in, "pace:d_dcut_in", nelements, nelements);
|
||||||
|
auto h_cut_in = Kokkos::create_mirror_view(d_cut_in);
|
||||||
|
auto h_dcut_in = Kokkos::create_mirror_view(d_dcut_in);
|
||||||
|
|
||||||
|
for (int mu_i = 0; mu_i < nelements; ++mu_i) {
|
||||||
|
for (int mu_j = 0; mu_j < nelements; ++mu_j) {
|
||||||
|
h_cut_in(mu_i,mu_j) = basis_set->map_bond_specifications.at({mu_i,mu_j}).rcut_in;
|
||||||
|
h_dcut_in(mu_i,mu_j) = basis_set->map_bond_specifications.at({mu_i,mu_j}).dcut_in;
|
||||||
|
}
|
||||||
|
}
|
||||||
|
Kokkos::deep_copy(d_cut_in, h_cut_in);
|
||||||
|
Kokkos::deep_copy(d_dcut_in, h_dcut_in);
|
||||||
|
|
||||||
|
is_zbl = basis_set->radial_functions->inner_cutoff_type == "zbl";
|
||||||
}
|
}
|
||||||
|
|
||||||
/* ---------------------------------------------------------------------- */
|
/* ---------------------------------------------------------------------- */
|
||||||
@ -535,6 +557,13 @@ void PairPACEKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
|
|||||||
memoryKK->create_kokkos(k_vatom,vatom,maxvatom,"pair:vatom");
|
memoryKK->create_kokkos(k_vatom,vatom,maxvatom,"pair:vatom");
|
||||||
d_vatom = k_vatom.view<DeviceType>();
|
d_vatom = k_vatom.view<DeviceType>();
|
||||||
}
|
}
|
||||||
|
if (flag_corerep_factor && atom->nlocal > nmax_corerep) {
|
||||||
|
memory->destroy(corerep_factor);
|
||||||
|
nmax_corerep = atom->nlocal;
|
||||||
|
memory->create(corerep_factor, nmax_corerep, "pace/atom:corerep");
|
||||||
|
//zeroify array
|
||||||
|
memset(corerep_factor, 0, nmax_corerep * sizeof(*corerep_factor));
|
||||||
|
}
|
||||||
|
|
||||||
copymode = 1;
|
copymode = 1;
|
||||||
if (!force->newton_pair)
|
if (!force->newton_pair)
|
||||||
@ -588,6 +617,9 @@ void PairPACEKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
|
|||||||
Kokkos::deep_copy(A_rank1, 0.0);
|
Kokkos::deep_copy(A_rank1, 0.0);
|
||||||
Kokkos::deep_copy(rhos, 0.0);
|
Kokkos::deep_copy(rhos, 0.0);
|
||||||
Kokkos::deep_copy(rho_core, 0.0);
|
Kokkos::deep_copy(rho_core, 0.0);
|
||||||
|
Kokkos::deep_copy(d_d_min, PairPACE::aceimpl->basis_set->cutoffmax);
|
||||||
|
Kokkos::deep_copy(d_jj_min, -1);
|
||||||
|
Kokkos::deep_copy(d_corerep, 0.0);
|
||||||
|
|
||||||
EV_FLOAT ev_tmp;
|
EV_FLOAT ev_tmp;
|
||||||
|
|
||||||
@ -686,6 +718,13 @@ void PairPACEKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
|
|||||||
}
|
}
|
||||||
}
|
}
|
||||||
ev += ev_tmp;
|
ev += ev_tmp;
|
||||||
|
|
||||||
|
if (flag_corerep_factor) {
|
||||||
|
h_corerep = Kokkos::create_mirror_view(d_corerep);
|
||||||
|
Kokkos::deep_copy(h_corerep,d_corerep);
|
||||||
|
memcpy(corerep_factor+chunk_offset, (void *) h_corerep.data(), sizeof(double)*chunk_size);
|
||||||
|
}
|
||||||
|
|
||||||
chunk_offset += chunk_size;
|
chunk_offset += chunk_size;
|
||||||
|
|
||||||
} // end while
|
} // end while
|
||||||
@ -741,6 +780,7 @@ void PairPACEKokkos<DeviceType>::operator() (TagPairPACEComputeNeigh,const typen
|
|||||||
const X_FLOAT ytmp = x(i,1);
|
const X_FLOAT ytmp = x(i,1);
|
||||||
const X_FLOAT ztmp = x(i,2);
|
const X_FLOAT ztmp = x(i,2);
|
||||||
const int jnum = d_numneigh[i];
|
const int jnum = d_numneigh[i];
|
||||||
|
const int mu_i = d_map(type(i));
|
||||||
|
|
||||||
// get a pointer to scratch memory
|
// get a pointer to scratch memory
|
||||||
// This is used to cache whether or not an atom is within the cutoff
|
// This is used to cache whether or not an atom is within the cutoff
|
||||||
@ -800,6 +840,36 @@ void PairPACEKokkos<DeviceType>::operator() (TagPairPACEComputeNeigh,const typen
|
|||||||
}
|
}
|
||||||
offset++;
|
offset++;
|
||||||
});
|
});
|
||||||
|
|
||||||
|
if (is_zbl) {
|
||||||
|
//adapted from https://www.osti.gov/servlets/purl/1429450
|
||||||
|
if(ncount>0) {
|
||||||
|
using minloc_value_type=Kokkos::MinLoc<F_FLOAT,int>::value_type;
|
||||||
|
minloc_value_type djjmin;
|
||||||
|
djjmin.val=1e20;
|
||||||
|
djjmin.loc=-1;
|
||||||
|
Kokkos::MinLoc<F_FLOAT,int> reducer_scalar(djjmin);
|
||||||
|
// loop over ncount (actual neighbours withing cutoff) rather than jnum (total number of neigh in cutoff+skin)
|
||||||
|
Kokkos::parallel_reduce(Kokkos::TeamThreadRange(team, ncount),
|
||||||
|
[&](const int offset, minloc_value_type &min_d_dist) {
|
||||||
|
int j = d_nearest(ii,offset);
|
||||||
|
j &= NEIGHMASK;
|
||||||
|
const int jtype = type(j);
|
||||||
|
auto r = d_rnorms(ii,offset);
|
||||||
|
const int mu_j = d_map(type(j));
|
||||||
|
const F_FLOAT d = r - (d_cut_in(mu_i, mu_j) - d_dcut_in(mu_i, mu_j));
|
||||||
|
if (d < min_d_dist.val) {
|
||||||
|
min_d_dist.val = d;
|
||||||
|
min_d_dist.loc = offset;
|
||||||
|
}
|
||||||
|
}, reducer_scalar);
|
||||||
|
d_d_min(ii) = djjmin.val;
|
||||||
|
d_jj_min(ii) = djjmin.loc;// d_jj_min should be NOT in 0..jnum range, but in 0..d_ncount(<=jnum)
|
||||||
|
} else {
|
||||||
|
d_d_min(ii) = 1e20;
|
||||||
|
d_jj_min(ii) = -1;
|
||||||
|
}
|
||||||
|
}
|
||||||
}
|
}
|
||||||
|
|
||||||
/* ---------------------------------------------------------------------- */
|
/* ---------------------------------------------------------------------- */
|
||||||
@ -990,23 +1060,42 @@ void PairPACEKokkos<DeviceType>::operator() (TagPairPACEComputeFS, const int& ii
|
|||||||
const int ndensity = d_ndensity(mu_i);
|
const int ndensity = d_ndensity(mu_i);
|
||||||
|
|
||||||
double evdwl, fcut, dfcut;
|
double evdwl, fcut, dfcut;
|
||||||
|
double evdwl_cut;
|
||||||
evdwl = fcut = dfcut = 0.0;
|
evdwl = fcut = dfcut = 0.0;
|
||||||
|
|
||||||
inner_cutoff(rho_core(ii), rho_cut, drho_cut, fcut, dfcut);
|
|
||||||
FS_values_and_derivatives(ii, evdwl, mu_i);
|
FS_values_and_derivatives(ii, evdwl, mu_i);
|
||||||
|
if (is_zbl) {
|
||||||
|
if (d_jj_min(ii) != -1) {
|
||||||
|
const int mu_jmin = d_mu(ii,d_jj_min(ii));
|
||||||
|
F_FLOAT dcutin = d_dcut_in(mu_i, mu_jmin);
|
||||||
|
F_FLOAT transition_coordinate = dcutin - d_d_min(ii); // == cutin - r_min
|
||||||
|
cutoff_func_poly(transition_coordinate, dcutin, dcutin, fcut, dfcut);
|
||||||
|
dfcut = -dfcut; // invert, because rho_core = cutin - r_min
|
||||||
|
} else {
|
||||||
|
// no neighbours
|
||||||
|
fcut = 1;
|
||||||
|
dfcut = 0;
|
||||||
|
}
|
||||||
|
evdwl_cut = evdwl * fcut + rho_core(ii) * (1 - fcut); // evdwl * fcut + rho_core_uncut - rho_core_uncut* fcut
|
||||||
|
dF_drho_core(ii) = 1 - fcut;
|
||||||
|
dF_dfcut(ii) = evdwl * dfcut - rho_core(ii) * dfcut;
|
||||||
|
} else {
|
||||||
|
inner_cutoff(rho_core(ii), rho_cut, drho_cut, fcut, dfcut);
|
||||||
dF_drho_core(ii) = evdwl * dfcut + 1;
|
dF_drho_core(ii) = evdwl * dfcut + 1;
|
||||||
|
evdwl_cut = evdwl * fcut + rho_core(ii);
|
||||||
|
}
|
||||||
for (int p = 0; p < ndensity; ++p)
|
for (int p = 0; p < ndensity; ++p)
|
||||||
dF_drho(ii, p) *= fcut;
|
dF_drho(ii, p) *= fcut;
|
||||||
|
|
||||||
|
|
||||||
// tally energy contribution
|
// tally energy contribution
|
||||||
if (eflag) {
|
if (eflag) {
|
||||||
double evdwl_cut = evdwl * fcut + rho_core(ii);
|
|
||||||
// E0 shift
|
// E0 shift
|
||||||
evdwl_cut += d_E0vals(mu_i);
|
evdwl_cut += d_E0vals(mu_i);
|
||||||
e_atom(ii) = evdwl_cut;
|
e_atom(ii) = evdwl_cut;
|
||||||
}
|
}
|
||||||
|
|
||||||
|
if (flag_corerep_factor)
|
||||||
|
d_corerep(ii) = 1-fcut;
|
||||||
}
|
}
|
||||||
|
|
||||||
/* ---------------------------------------------------------------------- */
|
/* ---------------------------------------------------------------------- */
|
||||||
@ -1146,6 +1235,15 @@ void PairPACEKokkos<DeviceType>::operator() (TagPairPACEComputeDerivative, const
|
|||||||
f_ij(ii, jj, 0) = scale * f_ji[0] + fpair * r_hat[0];
|
f_ij(ii, jj, 0) = scale * f_ji[0] + fpair * r_hat[0];
|
||||||
f_ij(ii, jj, 1) = scale * f_ji[1] + fpair * r_hat[1];
|
f_ij(ii, jj, 1) = scale * f_ji[1] + fpair * r_hat[1];
|
||||||
f_ij(ii, jj, 2) = scale * f_ji[2] + fpair * r_hat[2];
|
f_ij(ii, jj, 2) = scale * f_ji[2] + fpair * r_hat[2];
|
||||||
|
|
||||||
|
if (is_zbl) {
|
||||||
|
if (jj==d_jj_min(ii)) {
|
||||||
|
// DCRU = 1.0
|
||||||
|
f_ij(ii, jj, 0) += dF_dfcut(ii) * r_hat[0];
|
||||||
|
f_ij(ii, jj, 1) += dF_dfcut(ii) * r_hat[1];
|
||||||
|
f_ij(ii, jj, 2) += dF_dfcut(ii) * r_hat[2];
|
||||||
|
}
|
||||||
|
}
|
||||||
}
|
}
|
||||||
|
|
||||||
/* ---------------------------------------------------------------------- */
|
/* ---------------------------------------------------------------------- */
|
||||||
@ -1683,6 +1781,8 @@ double PairPACEKokkos<DeviceType>::memory_usage()
|
|||||||
bytes += MemKK::memory_usage(weights_rank1);
|
bytes += MemKK::memory_usage(weights_rank1);
|
||||||
bytes += MemKK::memory_usage(rho_core);
|
bytes += MemKK::memory_usage(rho_core);
|
||||||
bytes += MemKK::memory_usage(dF_drho_core);
|
bytes += MemKK::memory_usage(dF_drho_core);
|
||||||
|
bytes += MemKK::memory_usage(dF_dfcut);
|
||||||
|
bytes += MemKK::memory_usage(d_corerep);
|
||||||
bytes += MemKK::memory_usage(dB_flatten);
|
bytes += MemKK::memory_usage(dB_flatten);
|
||||||
bytes += MemKK::memory_usage(fr);
|
bytes += MemKK::memory_usage(fr);
|
||||||
bytes += MemKK::memory_usage(dfr);
|
bytes += MemKK::memory_usage(dfr);
|
||||||
@ -1700,6 +1800,8 @@ double PairPACEKokkos<DeviceType>::memory_usage()
|
|||||||
bytes += MemKK::memory_usage(d_mu);
|
bytes += MemKK::memory_usage(d_mu);
|
||||||
bytes += MemKK::memory_usage(d_rhats);
|
bytes += MemKK::memory_usage(d_rhats);
|
||||||
bytes += MemKK::memory_usage(d_rnorms);
|
bytes += MemKK::memory_usage(d_rnorms);
|
||||||
|
bytes += MemKK::memory_usage(d_d_min);
|
||||||
|
bytes += MemKK::memory_usage(d_jj_min);
|
||||||
bytes += MemKK::memory_usage(d_nearest);
|
bytes += MemKK::memory_usage(d_nearest);
|
||||||
bytes += MemKK::memory_usage(f_ij);
|
bytes += MemKK::memory_usage(f_ij);
|
||||||
bytes += MemKK::memory_usage(d_rho_core_cutoff);
|
bytes += MemKK::memory_usage(d_rho_core_cutoff);
|
||||||
|
|||||||
@ -121,6 +121,7 @@ class PairPACEKokkos : public PairPACE {
|
|||||||
tdual_fparams k_cutsq, k_scale;
|
tdual_fparams k_cutsq, k_scale;
|
||||||
typedef Kokkos::View<F_FLOAT**, DeviceType> t_fparams;
|
typedef Kokkos::View<F_FLOAT**, DeviceType> t_fparams;
|
||||||
t_fparams d_cutsq, d_scale;
|
t_fparams d_cutsq, d_scale;
|
||||||
|
t_fparams d_cut_in, d_dcut_in; // inner cutoff
|
||||||
|
|
||||||
typename AT::t_int_1d d_map;
|
typename AT::t_int_1d d_map;
|
||||||
|
|
||||||
@ -209,6 +210,8 @@ class PairPACEKokkos : public PairPACE {
|
|||||||
typedef Kokkos::View<complex****, DeviceType> t_ace_4c;
|
typedef Kokkos::View<complex****, DeviceType> t_ace_4c;
|
||||||
typedef Kokkos::View<complex***[3], DeviceType> t_ace_4c3;
|
typedef Kokkos::View<complex***[3], DeviceType> t_ace_4c3;
|
||||||
|
|
||||||
|
typedef typename Kokkos::View<double*, DeviceType>::HostMirror th_ace_1d;
|
||||||
|
|
||||||
t_ace_3d A_rank1;
|
t_ace_3d A_rank1;
|
||||||
t_ace_4c A;
|
t_ace_4c A;
|
||||||
|
|
||||||
@ -222,12 +225,16 @@ class PairPACEKokkos : public PairPACE {
|
|||||||
t_ace_2d rhos;
|
t_ace_2d rhos;
|
||||||
t_ace_2d dF_drho;
|
t_ace_2d dF_drho;
|
||||||
|
|
||||||
|
t_ace_3c dB_flatten;
|
||||||
|
|
||||||
// hard-core repulsion
|
// hard-core repulsion
|
||||||
t_ace_1d rho_core;
|
t_ace_1d rho_core;
|
||||||
t_ace_3c dB_flatten;
|
|
||||||
t_ace_2d cr;
|
t_ace_2d cr;
|
||||||
t_ace_2d dcr;
|
t_ace_2d dcr;
|
||||||
t_ace_1d dF_drho_core;
|
t_ace_1d dF_drho_core;
|
||||||
|
t_ace_1d dF_dfcut;
|
||||||
|
t_ace_1d d_corerep;
|
||||||
|
th_ace_1d h_corerep;
|
||||||
|
|
||||||
// radial functions
|
// radial functions
|
||||||
t_ace_4d fr;
|
t_ace_4d fr;
|
||||||
@ -265,6 +272,11 @@ class PairPACEKokkos : public PairPACE {
|
|||||||
t_ace_3d3 d_rhats;
|
t_ace_3d3 d_rhats;
|
||||||
t_ace_2i d_nearest;
|
t_ace_2i d_nearest;
|
||||||
|
|
||||||
|
// for ZBL core-rep implementation
|
||||||
|
t_ace_1d d_d_min; // [i] -> min-d for atom ii, d=d = r - (cut_in(mu_i, mu_j) - dcut_in(mu_i, mu_j))
|
||||||
|
t_ace_1i d_jj_min; // [i] -> jj-index of nearest neigh (by r-(cut_in-dcut_in) criterion)
|
||||||
|
bool is_zbl;
|
||||||
|
|
||||||
// per-type
|
// per-type
|
||||||
t_ace_1i d_ndensity;
|
t_ace_1i d_ndensity;
|
||||||
t_ace_1i d_npoti;
|
t_ace_1i d_npoti;
|
||||||
|
|||||||
@ -45,6 +45,7 @@ Copyright 2021 Yury Lysogorskiy^1, Cas van der Oord^2, Anton Bochkarev^1,
|
|||||||
#include "ace-evaluator/ace_evaluator.h"
|
#include "ace-evaluator/ace_evaluator.h"
|
||||||
#include "ace-evaluator/ace_recursive.h"
|
#include "ace-evaluator/ace_recursive.h"
|
||||||
#include "ace-evaluator/ace_version.h"
|
#include "ace-evaluator/ace_version.h"
|
||||||
|
#include "ace/ace_b_basis.h"
|
||||||
|
|
||||||
namespace LAMMPS_NS {
|
namespace LAMMPS_NS {
|
||||||
struct ACEImpl {
|
struct ACEImpl {
|
||||||
@ -87,6 +88,10 @@ PairPACE::PairPACE(LAMMPS *lmp) : Pair(lmp)
|
|||||||
one_coeff = 1;
|
one_coeff = 1;
|
||||||
manybody_flag = 1;
|
manybody_flag = 1;
|
||||||
|
|
||||||
|
nmax_corerep = 0;
|
||||||
|
flag_corerep_factor = 0;
|
||||||
|
corerep_factor = nullptr;
|
||||||
|
|
||||||
aceimpl = new ACEImpl;
|
aceimpl = new ACEImpl;
|
||||||
recursive = false;
|
recursive = false;
|
||||||
|
|
||||||
@ -109,6 +114,7 @@ PairPACE::~PairPACE()
|
|||||||
memory->destroy(setflag);
|
memory->destroy(setflag);
|
||||||
memory->destroy(cutsq);
|
memory->destroy(cutsq);
|
||||||
memory->destroy(scale);
|
memory->destroy(scale);
|
||||||
|
memory->destroy(corerep_factor);
|
||||||
}
|
}
|
||||||
}
|
}
|
||||||
|
|
||||||
@ -143,10 +149,18 @@ void PairPACE::compute(int eflag, int vflag)
|
|||||||
// the pointer to the list of neighbors of "i"
|
// the pointer to the list of neighbors of "i"
|
||||||
firstneigh = list->firstneigh;
|
firstneigh = list->firstneigh;
|
||||||
|
|
||||||
|
if (flag_corerep_factor && atom->nlocal > nmax_corerep) {
|
||||||
|
memory->destroy(corerep_factor);
|
||||||
|
nmax_corerep = atom->nlocal;
|
||||||
|
memory->create(corerep_factor, nmax_corerep, "pace/atom:corerep_factor");
|
||||||
|
//zeroify array
|
||||||
|
memset(corerep_factor, 0, nmax_corerep * sizeof(*corerep_factor));
|
||||||
|
}
|
||||||
|
|
||||||
//determine the maximum number of neighbours
|
//determine the maximum number of neighbours
|
||||||
int max_jnum = 0;
|
int max_jnum = 0;
|
||||||
int nei = 0;
|
int nei = 0;
|
||||||
for (ii = 0; ii < list->inum; ii++) {
|
for (ii = 0; ii < inum; ii++) {
|
||||||
i = ilist[ii];
|
i = ilist[ii];
|
||||||
jnum = numneigh[i];
|
jnum = numneigh[i];
|
||||||
nei = nei + jnum;
|
nei = nei + jnum;
|
||||||
@ -156,7 +170,7 @@ void PairPACE::compute(int eflag, int vflag)
|
|||||||
aceimpl->ace->resize_neighbours_cache(max_jnum);
|
aceimpl->ace->resize_neighbours_cache(max_jnum);
|
||||||
|
|
||||||
//loop over atoms
|
//loop over atoms
|
||||||
for (ii = 0; ii < list->inum; ii++) {
|
for (ii = 0; ii < inum; ii++) {
|
||||||
i = list->ilist[ii];
|
i = list->ilist[ii];
|
||||||
const int itype = type[i];
|
const int itype = type[i];
|
||||||
|
|
||||||
@ -181,6 +195,9 @@ void PairPACE::compute(int eflag, int vflag)
|
|||||||
error->one(FLERR, e.what());
|
error->one(FLERR, e.what());
|
||||||
}
|
}
|
||||||
|
|
||||||
|
if (flag_corerep_factor)
|
||||||
|
corerep_factor[i] = 1 - aceimpl->ace->ace_fcut;
|
||||||
|
|
||||||
// 'compute_atom' will update the `aceimpl->ace->e_atom` and `aceimpl->ace->neighbours_forces(jj, alpha)` arrays
|
// 'compute_atom' will update the `aceimpl->ace->e_atom` and `aceimpl->ace->neighbours_forces(jj, alpha)` arrays
|
||||||
|
|
||||||
for (jj = 0; jj < jnum; jj++) {
|
for (jj = 0; jj < jnum; jj++) {
|
||||||
@ -287,7 +304,14 @@ void PairPACE::coeff(int narg, char **arg)
|
|||||||
//load potential file
|
//load potential file
|
||||||
delete aceimpl->basis_set;
|
delete aceimpl->basis_set;
|
||||||
if (comm->me == 0) utils::logmesg(lmp, "Loading {}\n", potential_file_name);
|
if (comm->me == 0) utils::logmesg(lmp, "Loading {}\n", potential_file_name);
|
||||||
|
// if potential is in ACEBBasisSet (YAML) format, then convert to ACECTildeBasisSet automatically
|
||||||
|
if (utils::strmatch(potential_file_name,".*\\.yaml$")) {
|
||||||
|
ACEBBasisSet bBasisSet = ACEBBasisSet(potential_file_name);
|
||||||
|
ACECTildeBasisSet cTildeBasisSet = bBasisSet.to_ACECTildeBasisSet();
|
||||||
|
aceimpl->basis_set = new ACECTildeBasisSet(cTildeBasisSet);
|
||||||
|
} else {
|
||||||
aceimpl->basis_set = new ACECTildeBasisSet(potential_file_name);
|
aceimpl->basis_set = new ACECTildeBasisSet(potential_file_name);
|
||||||
|
}
|
||||||
|
|
||||||
if (comm->me == 0) {
|
if (comm->me == 0) {
|
||||||
utils::logmesg(lmp, "Total number of basis functions\n");
|
utils::logmesg(lmp, "Total number of basis functions\n");
|
||||||
@ -374,7 +398,29 @@ double PairPACE::init_one(int i, int j)
|
|||||||
---------------------------------------------------------------------- */
|
---------------------------------------------------------------------- */
|
||||||
void *PairPACE::extract(const char *str, int &dim)
|
void *PairPACE::extract(const char *str, int &dim)
|
||||||
{
|
{
|
||||||
|
dim = 0;
|
||||||
|
//check if str=="corerep_flag" then compute extrapolation grades on this iteration
|
||||||
|
if (strcmp(str, "corerep_flag") == 0) return (void *) &flag_corerep_factor;
|
||||||
|
|
||||||
dim = 2;
|
dim = 2;
|
||||||
if (strcmp(str, "scale") == 0) return (void *) scale;
|
if (strcmp(str, "scale") == 0) return (void *) scale;
|
||||||
return nullptr;
|
return nullptr;
|
||||||
}
|
}
|
||||||
|
|
||||||
|
/* ----------------------------------------------------------------------
|
||||||
|
peratom requests from FixPair
|
||||||
|
return ptr to requested data
|
||||||
|
also return ncol = # of quantites per atom
|
||||||
|
0 = per-atom vector
|
||||||
|
1 or more = # of columns in per-atom array
|
||||||
|
return NULL if str is not recognized
|
||||||
|
---------------------------------------------------------------------- */
|
||||||
|
void *PairPACE::extract_peratom(const char *str, int &ncol)
|
||||||
|
{
|
||||||
|
if (strcmp(str, "corerep") == 0) {
|
||||||
|
ncol = 0;
|
||||||
|
return (void *) corerep_factor;
|
||||||
|
}
|
||||||
|
|
||||||
|
return nullptr;
|
||||||
|
}
|
||||||
|
|||||||
@ -48,11 +48,15 @@ class PairPACE : public Pair {
|
|||||||
double init_one(int, int) override;
|
double init_one(int, int) override;
|
||||||
|
|
||||||
void *extract(const char *, int &) override;
|
void *extract(const char *, int &) override;
|
||||||
|
void *extract_peratom(const char *, int &) override;
|
||||||
|
|
||||||
protected:
|
protected:
|
||||||
struct ACEImpl *aceimpl;
|
struct ACEImpl *aceimpl;
|
||||||
|
int nmax_corerep = 0;
|
||||||
|
|
||||||
virtual void allocate();
|
virtual void allocate();
|
||||||
|
double *corerep_factor; //per-atom core-rep factor (= 1 - fcut)
|
||||||
|
int flag_corerep_factor;
|
||||||
|
|
||||||
double **scale;
|
double **scale;
|
||||||
bool recursive; // "recursive" option for ACERecursiveEvaluator
|
bool recursive; // "recursive" option for ACERecursiveEvaluator
|
||||||
|
|||||||
@ -93,11 +93,14 @@ PairPACEExtrapolation::PairPACEExtrapolation(LAMMPS *lmp) : Pair(lmp)
|
|||||||
manybody_flag = 1;
|
manybody_flag = 1;
|
||||||
|
|
||||||
nmax = 0;
|
nmax = 0;
|
||||||
|
nmax_corerep = 0;
|
||||||
|
|
||||||
aceimpl = new ACEALImpl;
|
aceimpl = new ACEALImpl;
|
||||||
scale = nullptr;
|
scale = nullptr;
|
||||||
flag_compute_extrapolation_grade = 0;
|
flag_compute_extrapolation_grade = 0;
|
||||||
extrapolation_grade_gamma = nullptr;
|
extrapolation_grade_gamma = nullptr;
|
||||||
|
flag_corerep_factor = 0;
|
||||||
|
corerep_factor = nullptr;
|
||||||
|
|
||||||
chunksize = 4096;
|
chunksize = 4096;
|
||||||
}
|
}
|
||||||
@ -118,6 +121,7 @@ PairPACEExtrapolation::~PairPACEExtrapolation()
|
|||||||
memory->destroy(scale);
|
memory->destroy(scale);
|
||||||
memory->destroy(map);
|
memory->destroy(map);
|
||||||
memory->destroy(extrapolation_grade_gamma);
|
memory->destroy(extrapolation_grade_gamma);
|
||||||
|
memory->destroy(corerep_factor);
|
||||||
}
|
}
|
||||||
}
|
}
|
||||||
|
|
||||||
@ -166,11 +170,18 @@ void PairPACEExtrapolation::compute(int eflag, int vflag)
|
|||||||
//zeroify array
|
//zeroify array
|
||||||
memset(extrapolation_grade_gamma, 0, nmax * sizeof(*extrapolation_grade_gamma));
|
memset(extrapolation_grade_gamma, 0, nmax * sizeof(*extrapolation_grade_gamma));
|
||||||
}
|
}
|
||||||
|
if (flag_corerep_factor && atom->nlocal > nmax_corerep) {
|
||||||
|
memory->destroy(corerep_factor);
|
||||||
|
nmax_corerep = atom->nlocal;
|
||||||
|
memory->create(corerep_factor, nmax_corerep, "pace/atom:corerep_factor");
|
||||||
|
//zeroify array
|
||||||
|
memset(corerep_factor, 0, nmax_corerep * sizeof(*corerep_factor));
|
||||||
|
}
|
||||||
|
|
||||||
//determine the maximum number of neighbours
|
//determine the maximum number of neighbours
|
||||||
int max_jnum = 0;
|
int max_jnum = 0;
|
||||||
int nei = 0;
|
int nei = 0;
|
||||||
for (ii = 0; ii < list->inum; ii++) {
|
for (ii = 0; ii < inum; ii++) {
|
||||||
i = ilist[ii];
|
i = ilist[ii];
|
||||||
jnum = numneigh[i];
|
jnum = numneigh[i];
|
||||||
nei = nei + jnum;
|
nei = nei + jnum;
|
||||||
@ -183,7 +194,7 @@ void PairPACEExtrapolation::compute(int eflag, int vflag)
|
|||||||
aceimpl->rec_ace->resize_neighbours_cache(max_jnum);
|
aceimpl->rec_ace->resize_neighbours_cache(max_jnum);
|
||||||
|
|
||||||
//loop over atoms
|
//loop over atoms
|
||||||
for (ii = 0; ii < list->inum; ii++) {
|
for (ii = 0; ii < inum; ii++) {
|
||||||
i = list->ilist[ii];
|
i = list->ilist[ii];
|
||||||
const int itype = type[i];
|
const int itype = type[i];
|
||||||
|
|
||||||
@ -216,6 +227,11 @@ void PairPACEExtrapolation::compute(int eflag, int vflag)
|
|||||||
if (flag_compute_extrapolation_grade)
|
if (flag_compute_extrapolation_grade)
|
||||||
extrapolation_grade_gamma[i] = aceimpl->ace->max_gamma_grade;
|
extrapolation_grade_gamma[i] = aceimpl->ace->max_gamma_grade;
|
||||||
|
|
||||||
|
if (flag_corerep_factor) {
|
||||||
|
corerep_factor[i] = 1 - (flag_compute_extrapolation_grade ? aceimpl->ace->ace_fcut
|
||||||
|
: aceimpl->rec_ace->ace_fcut);
|
||||||
|
}
|
||||||
|
|
||||||
Array2D<DOUBLE_TYPE> &neighbours_forces =
|
Array2D<DOUBLE_TYPE> &neighbours_forces =
|
||||||
(flag_compute_extrapolation_grade ? aceimpl->ace->neighbours_forces
|
(flag_compute_extrapolation_grade ? aceimpl->ace->neighbours_forces
|
||||||
: aceimpl->rec_ace->neighbours_forces);
|
: aceimpl->rec_ace->neighbours_forces);
|
||||||
@ -437,9 +453,11 @@ double PairPACEExtrapolation::init_one(int i, int j)
|
|||||||
---------------------------------------------------------------------- */
|
---------------------------------------------------------------------- */
|
||||||
void *PairPACEExtrapolation::extract(const char *str, int &dim)
|
void *PairPACEExtrapolation::extract(const char *str, int &dim)
|
||||||
{
|
{
|
||||||
//check if str=="gamma_flag" then compute extrapolation grades on this iteration
|
|
||||||
dim = 0;
|
dim = 0;
|
||||||
|
//check if str=="gamma_flag" then compute extrapolation grades on this iteration
|
||||||
if (strcmp(str, "gamma_flag") == 0) return (void *) &flag_compute_extrapolation_grade;
|
if (strcmp(str, "gamma_flag") == 0) return (void *) &flag_compute_extrapolation_grade;
|
||||||
|
//check if str=="corerep_flag" then compute extrapolation grades on this iteration
|
||||||
|
if (strcmp(str, "corerep_flag") == 0) return (void *) &flag_corerep_factor;
|
||||||
|
|
||||||
dim = 2;
|
dim = 2;
|
||||||
if (strcmp(str, "scale") == 0) return (void *) scale;
|
if (strcmp(str, "scale") == 0) return (void *) scale;
|
||||||
@ -461,5 +479,10 @@ void *PairPACEExtrapolation::extract_peratom(const char *str, int &ncol)
|
|||||||
return (void *) extrapolation_grade_gamma;
|
return (void *) extrapolation_grade_gamma;
|
||||||
}
|
}
|
||||||
|
|
||||||
|
if (strcmp(str, "corerep") == 0) {
|
||||||
|
ncol = 0;
|
||||||
|
return (void *) corerep_factor;
|
||||||
|
}
|
||||||
|
|
||||||
return nullptr;
|
return nullptr;
|
||||||
}
|
}
|
||||||
|
|||||||
@ -47,13 +47,15 @@ class PairPACEExtrapolation : public Pair {
|
|||||||
|
|
||||||
protected:
|
protected:
|
||||||
struct ACEALImpl *aceimpl;
|
struct ACEALImpl *aceimpl;
|
||||||
int nmax;
|
int nmax = 0, nmax_corerep = 0;
|
||||||
|
|
||||||
virtual void allocate();
|
virtual void allocate();
|
||||||
std::vector<std::string> element_names; // list of elements (used by dump pace/extrapolation)
|
std::vector<std::string> element_names; // list of elements (used by dump pace/extrapolation)
|
||||||
double *extrapolation_grade_gamma; //per-atom gamma value
|
double *extrapolation_grade_gamma = nullptr; //per-atom gamma value
|
||||||
|
double *corerep_factor = nullptr; //per-atom core-rep factor (= 1 - fcut)
|
||||||
|
|
||||||
int flag_compute_extrapolation_grade;
|
int flag_compute_extrapolation_grade = 0;
|
||||||
|
int flag_corerep_factor = 0;
|
||||||
|
|
||||||
double **scale;
|
double **scale;
|
||||||
|
|
||||||
|
|||||||
Reference in New Issue
Block a user