ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

Merge branch 'lammps:develop' into improve_type_label_support

Browse Source
This commit is contained in:
Jacob Gissinger
2024-06-13 19:26:42 -04:00
committed by GitHub
parent 61b8619f07 7ef9a93a75
commit 11ef510a93
269 changed files with 4343 additions and 30611 deletions
Download Patch File Download Diff File Expand all files Collapse all files

4
cmake/Modules/OpenCLLoader.cmake
View File

@ -1,6 +1,6 @@
message(STATUS "Downloading and building OpenCL loader library") message(STATUS "Downloading and building OpenCL loader library")
set(OPENCL_LOADER_URL "${LAMMPS_THIRDPARTY_URL}/opencl-loader-2024.02.09.tar.gz" CACHE STRING "URL for OpenCL loader tarball") set(OPENCL_LOADER_URL "${LAMMPS_THIRDPARTY_URL}/opencl-loader-2024.05.09.tar.gz" CACHE STRING "URL for OpenCL loader tarball")
set(OPENCL_LOADER_MD5 "f3573cf9daa3558ba46fd5866517f38f" CACHE STRING "MD5 checksum of OpenCL loader tarball") set(OPENCL_LOADER_MD5 "e7796826b21c059224fabe997e0f2075" CACHE STRING "MD5 checksum of OpenCL loader tarball")
mark_as_advanced(OPENCL_LOADER_URL) mark_as_advanced(OPENCL_LOADER_URL)
mark_as_advanced(OPENCL_LOADER_MD5) mark_as_advanced(OPENCL_LOADER_MD5)

6
cmake/Modules/Packages/KOKKOS.cmake
View File

@ -45,8 +45,8 @@ if(DOWNLOAD_KOKKOS)
list(APPEND KOKKOS_LIB_BUILD_ARGS "-DCMAKE_CXX_EXTENSIONS=${CMAKE_CXX_EXTENSIONS}") list(APPEND KOKKOS_LIB_BUILD_ARGS "-DCMAKE_CXX_EXTENSIONS=${CMAKE_CXX_EXTENSIONS}")
list(APPEND KOKKOS_LIB_BUILD_ARGS "-DCMAKE_TOOLCHAIN_FILE=${CMAKE_TOOLCHAIN_FILE}") list(APPEND KOKKOS_LIB_BUILD_ARGS "-DCMAKE_TOOLCHAIN_FILE=${CMAKE_TOOLCHAIN_FILE}")
include(ExternalProject) include(ExternalProject)
set(KOKKOS_URL "https://github.com/kokkos/kokkos/archive/4.3.00.tar.gz" CACHE STRING "URL for KOKKOS tarball") set(KOKKOS_URL "https://github.com/kokkos/kokkos/archive/4.3.01.tar.gz" CACHE STRING "URL for KOKKOS tarball")
set(KOKKOS_MD5 "889dcea2b5ced3debdc5b0820044bdc4" CACHE STRING "MD5 checksum of KOKKOS tarball") set(KOKKOS_MD5 "243de871b3dc2cf3990c1c404032df83" CACHE STRING "MD5 checksum of KOKKOS tarball")
mark_as_advanced(KOKKOS_URL) mark_as_advanced(KOKKOS_URL)
mark_as_advanced(KOKKOS_MD5) mark_as_advanced(KOKKOS_MD5)
GetFallbackURL(KOKKOS_URL KOKKOS_FALLBACK) GetFallbackURL(KOKKOS_URL KOKKOS_FALLBACK)
@ -71,7 +71,7 @@ if(DOWNLOAD_KOKKOS)
add_dependencies(LAMMPS::KOKKOSCORE kokkos_build) add_dependencies(LAMMPS::KOKKOSCORE kokkos_build)
add_dependencies(LAMMPS::KOKKOSCONTAINERS kokkos_build) add_dependencies(LAMMPS::KOKKOSCONTAINERS kokkos_build)
elseif(EXTERNAL_KOKKOS) elseif(EXTERNAL_KOKKOS)
find_package(Kokkos 4.3.00 REQUIRED CONFIG) find_package(Kokkos 4.3.01 REQUIRED CONFIG)
target_link_libraries(lammps PRIVATE Kokkos::kokkos) target_link_libraries(lammps PRIVATE Kokkos::kokkos)
else() else()
set(LAMMPS_LIB_KOKKOS_SRC_DIR ${LAMMPS_LIB_SOURCE_DIR}/kokkos) set(LAMMPS_LIB_KOKKOS_SRC_DIR ${LAMMPS_LIB_SOURCE_DIR}/kokkos)

2
doc/src/Commands_bond.rst
View File

@ -72,7 +72,7 @@ OPT.
* :doc:`none <angle_none>` * :doc:`none <angle_none>`
* :doc:`zero <angle_zero>` * :doc:`zero <angle_zero>`
* :doc:`hybrid <angle_hybrid>` * :doc:`hybrid (k) <angle_hybrid>`
* *
* *
* *

8
doc/src/Commands_removed.rst
View File

@ -148,6 +148,14 @@ performance characteristics on NVIDIA GPUs. Both, the KOKKOS
and the :ref:`GPU package <PKG-GPU>` are maintained and the :ref:`GPU package <PKG-GPU>` are maintained
and allow running LAMMPS with GPU acceleration. and allow running LAMMPS with GPU acceleration.
i-PI tool
---------
.. versionchanged:: TBD
The i-PI tool has been removed from the LAMMPS distribution. Instead,
instructions to install i-PI from PyPi via pip are provided.
restart2data tool restart2data tool
----------------- -----------------

2
doc/src/Fortran.rst
View File

@ -305,6 +305,8 @@ of the contents of the :f:mod:`LIBLAMMPS` Fortran interface to LAMMPS.
:ftype extract_setting: function :ftype extract_setting: function
:f extract_global: :f:func:`extract_global` :f extract_global: :f:func:`extract_global`
:ftype extract_global: function :ftype extract_global: function
:f map_atom: :f:func:`map_atom`
:ftype map_atom: function
:f extract_atom: :f:func:`extract_atom` :f extract_atom: :f:func:`extract_atom`
:ftype extract_atom: function :ftype extract_atom: function
:f extract_compute: :f:func:`extract_compute` :f extract_compute: :f:func:`extract_compute`

9
doc/src/Howto_bpm.rst
View File

@ -15,7 +15,8 @@ orientation for rotational models. This produces a stress-free initial
state. Furthermore, bonds are allowed to break under large strains, state. Furthermore, bonds are allowed to break under large strains,
producing fracture. The examples/bpm directory has sample input scripts producing fracture. The examples/bpm directory has sample input scripts
for simulations of the fragmentation of an impacted plate and the for simulations of the fragmentation of an impacted plate and the
pouring of extended, elastic bodies. pouring of extended, elastic bodies. See :ref:`(Clemmer) <howto-Clemmer>`
for more general information on the approach and the LAMMPS implementation.
---------- ----------
@ -150,3 +151,9 @@ the following are currently compatible with BPM bond styles:
interactions, one will need to switch between different *special_bonds* interactions, one will need to switch between different *special_bonds*
settings in the input script. An example is found in settings in the input script. An example is found in
``examples/bpm/impact``. ``examples/bpm/impact``.
----------
.. _howto-Clemmer:
**(Clemmer)** Clemmer, Monti, Lechman, Soft Matter, 20, 1702 (2024).

6
doc/src/Library_properties.rst
View File

@ -13,6 +13,7 @@ This section documents the following functions:
- :cpp:func:`lammps_extract_setting` - :cpp:func:`lammps_extract_setting`
- :cpp:func:`lammps_extract_global_datatype` - :cpp:func:`lammps_extract_global_datatype`
- :cpp:func:`lammps_extract_global` - :cpp:func:`lammps_extract_global`
- :cpp:func:`lammps_map_atom`
-------------------- --------------------
@ -120,3 +121,8 @@ subdomains and processors.
.. doxygenfunction:: lammps_extract_global .. doxygenfunction:: lammps_extract_global
:project: progguide :project: progguide
-----------------------
.. doxygenfunction:: lammps_map_atom
:project: progguide

37
doc/src/Tools.rst
View File

@ -90,7 +90,7 @@ Miscellaneous tools
* :ref:`LAMMPS coding standards <coding_standard>` * :ref:`LAMMPS coding standards <coding_standard>`
* :ref:`emacs <emacs>` * :ref:`emacs <emacs>`
* :ref:`i-pi <ipi>` * :ref:`i-PI <ipi>`
* :ref:`kate <kate>` * :ref:`kate <kate>`
* :ref:`LAMMPS shell <lammps_shell>` * :ref:`LAMMPS shell <lammps_shell>`
* :ref:`LAMMPS GUI <lammps_gui>` * :ref:`LAMMPS GUI <lammps_gui>`
@ -376,21 +376,40 @@ See README file in the tools/fep directory.
.. _ipi: .. _ipi:
i-pi tool i-PI tool
------------------- -------------------
The tools/i-pi directory contains a version of the i-PI package, with .. versionchanged:: TBD
all the LAMMPS-unrelated files removed. It is provided so that it can
be used with the :doc:`fix ipi <fix_ipi>` command to perform The tools/i-pi directory used to contain a bundled version of the i-PI
path-integral molecular dynamics (PIMD). software package for use with LAMMPS. This version, however, was
removed in 06/2024.
The i-PI package was created and is maintained by Michele Ceriotti, The i-PI package was created and is maintained by Michele Ceriotti,
michele.ceriotti at gmail.com, to interface to a variety of molecular michele.ceriotti at gmail.com, to interface to a variety of molecular
dynamics codes. dynamics codes.
See the tools/i-pi/manual.pdf file for an overview of i-PI, and the i-PI is now available via PyPi using the pip package manager at:
:doc:`fix ipi <fix_ipi>` page for further details on running PIMD https://pypi.org/project/ipi/
calculations with LAMMPS.
Here are the commands to set up a virtual environment and install
i-PI into it with all its dependencies.
.. code-block:: sh
python -m venv ipienv
source ipienv/bin/activate
pip install --upgrade pip
pip install ipi
To install the development version from GitHub, please use:
.. code-block:: sh
pip install git+https://github.com/i-pi/i-pi.git
For further information, please consult the [i-PI home
page](https://ipi-code.org).
---------- ----------

9
doc/src/bond_hybrid.rst
View File

@ -1,8 +1,11 @@
.. index:: bond_style hybrid .. index:: bond_style hybrid
.. index:: bond_style hybrid/kk
bond_style hybrid command bond_style hybrid command
========================= =========================
Accelerator Variants: *hybrid/kk*
Syntax Syntax
"""""" """"""
@ -15,7 +18,7 @@ Syntax
Examples Examples
"""""""" """"""""
.. code-block: LAMMPS .. code-block:: LAMMPS
bond_style hybrid harmonic fene bond_style hybrid harmonic fene
bond_coeff 1 harmonic 80.0 1.2 bond_coeff 1 harmonic 80.0 1.2
@ -60,6 +63,10 @@ bond types.
---------- ----------
.. include:: accel_styles.rst
----------
Restrictions Restrictions
"""""""""""" """"""""""""

38
doc/src/compute_count_type.rst
View File

@ -12,7 +12,7 @@ Syntax
* ID, group-ID are documented in :doc:`compute <compute>` command * ID, group-ID are documented in :doc:`compute <compute>` command
* count/type = style name of this compute command * count/type = style name of this compute command
* mode = {atom} or {bond} or {angle} or {dihedral} or {improper} * mode = *atom* or *bond* or *angle* or *dihedral* or *improper*
Examples Examples
"""""""" """"""""
@ -69,29 +69,42 @@ for each type:
---------- ----------
If the {mode} setting is {atom} then the count of atoms for each atom If the *mode* setting is *atom* then the count of atoms for each atom
type is tallied. Only atoms in the specified group are counted. type is tallied. Only atoms in the specified group are counted.
If the {mode} setting is {bond} then the count of bonds for each bond The atom count for each type can be normalized by the total number of
atoms like so:
.. code-block:: LAMMPS
compute typevec all count/type atom # number of atoms of each type
variable normtypes vector c_typevec/atoms # divide by total number of atoms
variable ntypes equal extract_setting(ntypes) # number of atom types
thermo_style custom step v_normtypes[*${ntypes}] # vector variable needs upper limit
Similarly, bond counts can be normalized by the total number of bonds.
The same goes for angles, dihedrals, and impropers (see below).
If the *mode* setting is *bond* then the count of bonds for each bond
type is tallied. Only bonds with both atoms in the specified group type is tallied. Only bonds with both atoms in the specified group
are counted. are counted.
For {mode} = {bond}, broken bonds with a bond type of zero are also For *mode* = *bond*, broken bonds with a bond type of zero are also
counted. The :doc:`bond_style quartic <bond_quartic>` and :doc:`BPM counted. The :doc:`bond_style quartic <bond_quartic>` and :doc:`BPM
bond styles <Howto_bpm>` break bonds by doing this. See the :doc:` bond styles <Howto_bpm>` break bonds by doing this. See the
Howto broken bonds <Howto_broken_bonds>` doc page for more details. :doc:`Howto broken bonds <Howto_broken_bonds>` doc page for more details.
Note that the group setting is ignored for broken bonds; all broken Note that the group setting is ignored for broken bonds; all broken
bonds in the system are counted. bonds in the system are counted.
If the {mode} setting is {angle} then the count of angles for each If the *mode* setting is *angle* then the count of angles for each
angle type is tallied. Only angles with all 3 atoms in the specified angle type is tallied. Only angles with all 3 atoms in the specified
group are counted. group are counted.
If the {mode} setting is {dihedral} then the count of dihedrals for If the *mode* setting is *dihedral* then the count of dihedrals for
each dihedral type is tallied. Only dihedrals with all 4 atoms in the each dihedral type is tallied. Only dihedrals with all 4 atoms in the
specified group are counted. specified group are counted.
If the {mode} setting is {improper} then the count of impropers for If the *mode* setting is *improper* then the count of impropers for
each improper type is tallied. Only impropers with all 4 atoms in the each improper type is tallied. Only impropers with all 4 atoms in the
specified group are counted. specified group are counted.
@ -101,18 +114,19 @@ Output info
""""""""""" """""""""""
This compute calculates a global vector of counts. If the mode is This compute calculates a global vector of counts. If the mode is
{atom} or {bond} or {angle} or {dihedral} or {improper}, then the *atom* or *bond* or *angle* or *dihedral* or *improper*, then the
vector length is the number of atom types or bond types or angle types vector length is the number of atom types or bond types or angle types
or dihedral types or improper types, respectively. or dihedral types or improper types, respectively.
If the mode is {bond} this compute also calculates a global scalar If the mode is *bond* this compute also calculates a global scalar
which is the number of broken bonds with type = 0, as explained above. which is the number of broken bonds with type = 0, as explained above.
These values can be used by any command that uses global scalar or These values can be used by any command that uses global scalar or
vector values from a compute as input. See the :doc:`Howto output vector values from a compute as input. See the :doc:`Howto output
<Howto_output>` page for an overview of LAMMPS output options. <Howto_output>` page for an overview of LAMMPS output options.
The scalar and vector values calculated by this compute are "extensive". The scalar and vector values calculated by this compute are both
"intensive".
Restrictions Restrictions
"""""""""""" """"""""""""

2
doc/src/compute_stress_mop.rst
View File

@ -126,7 +126,7 @@ These styles are part of the EXTRA-COMPUTE package. They are only
enabled if LAMMPS is built with that package. See the :doc:`Build enabled if LAMMPS is built with that package. See the :doc:`Build
package <Build_package>` doc page on for more info. package <Build_package>` doc page on for more info.
The method is only implemented for 3d orthogonal simulation boxes whose The method is implemented for orthogonal simulation boxes whose
size does not change in time, and axis-aligned planes. size does not change in time, and axis-aligned planes.
The method only works with two-body pair interactions, because it The method only works with two-body pair interactions, because it

13
doc/src/create_atoms.rst
View File

@ -475,12 +475,13 @@ to.
The *overlap* keyword only applies to the *random* style. It prevents The *overlap* keyword only applies to the *random* style. It prevents
newly created particles from being created closer than the specified newly created particles from being created closer than the specified
*Doverlap* distance from any other particle. When the particles being *Doverlap* distance from any other particle. If particles have finite
created are molecules, the radius of the molecule (from its geometric size (see :doc:`atom_style sphere <atom_style>` for example) *Doverlap*
center) is added to *Doverlap*. If particles have finite size (see should be specified large enough to include the particle size in the
:doc:`atom_style sphere <atom_style>` for example) *Doverlap* should non-overlapping criterion. If molecules are being randomly inserted, then
be specified large enough to include the particle size in the an insertion is only accepted if each particle in the molecule meets the
non-overlapping criterion. overlap criterion with respect to other particles (not including particles
in the molecule itself).
.. note:: .. note::

2
doc/src/fix_atom_swap.rst
View File

@ -168,7 +168,7 @@ the following global cumulative quantities:
* 1 = swap attempts * 1 = swap attempts
* 2 = swap accepts * 2 = swap accepts
The vector values calculated by this fix are "extensive". The vector values calculated by this fix are "intensive".
No parameter of this fix can be used with the *start/stop* keywords of No parameter of this fix can be used with the *start/stop* keywords of
the :doc:`run <run>` command. This fix is not invoked during the :doc:`run <run>` command. This fix is not invoked during

23
doc/src/fix_deform_pressure.rst
View File

@ -29,10 +29,12 @@ Syntax
NOTE: All other styles are documented by the :doc:`fix deform <fix_deform>` command NOTE: All other styles are documented by the :doc:`fix deform <fix_deform>` command
*xy*, *xz*, *yz* args = style value *xy*, *xz*, *yz* args = style value
style = *final* or *delta* or *vel* or *erate* or *trate* or *wiggle* or *variable* or *pressure* style = *final* or *delta* or *vel* or *erate* or *trate* or *wiggle* or *variable* or *pressure* or *erate/rescale*
*pressure* values = target gain *pressure* values = target gain
target = target pressure (pressure units) target = target pressure (pressure units)
gain = proportional gain constant (1/(time * pressure) or 1/time units) gain = proportional gain constant (1/(time * pressure) or 1/time units)
*erate/rescale* value = R
R = engineering shear strain rate (1/time units)
NOTE: All other styles are documented by the :doc:`fix deform <fix_deform>` command NOTE: All other styles are documented by the :doc:`fix deform <fix_deform>` command
*box* = style value *box* = style value
@ -159,6 +161,21 @@ details of a simulation and testing different values is
recommended. One can also apply a maximum limit to the magnitude of recommended. One can also apply a maximum limit to the magnitude of
the applied strain using the :ref:`max/rate <deform_max_rate>` option. the applied strain using the :ref:`max/rate <deform_max_rate>` option.
The *erate/rescale* style operates similarly to the *erate* style with
a specified strain rate in units of 1/time. The difference is that
the change in the tilt factor will depend on the current length of
the box perpendicular to the shear direction, L, instead of the
original length, L0. The tilt factor T as a function of time will
change as
.. parsed-literal::
T(t) = T(t-1) + L\*erate\* \Delta t
where T(t-1) is the tilt factor on the previous timestep and :math:`\Delta t`
is the timestep size. This option may be useful in scenarios where
L changes in time.
---------- ----------
The *box* parameter provides an additional control over the *x*, *y*, The *box* parameter provides an additional control over the *x*, *y*,
@ -294,6 +311,10 @@ This fix is not invoked during :doc:`energy minimization <minimize>`.
Restrictions Restrictions
"""""""""""" """"""""""""
This fix 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.
You cannot apply x, y, or z deformations to a dimension that is You cannot apply x, y, or z deformations to a dimension that is
shrink-wrapped via the :doc:`boundary <boundary>` command. shrink-wrapped via the :doc:`boundary <boundary>` command.

2
doc/src/fix_gcmc.rst
View File

@ -422,7 +422,7 @@ the following global cumulative quantities:
* 7 = rotation attempts * 7 = rotation attempts
* 8 = rotation successes * 8 = rotation successes
The vector values calculated by this fix are "extensive". The vector values calculated by this fix are "intensive".
No parameter of this fix can be used with the *start/stop* keywords of No parameter of this fix can be used with the *start/stop* keywords of
the :doc:`run <run>` command. This fix is not invoked during the :doc:`run <run>` command. This fix is not invoked during

3
doc/src/fix_hyper_local.rst
View File

@ -512,8 +512,7 @@ Value 27 computes the average boost for biased bonds only on this step.
Value 28 is the count of bonds with an absolute value of strain >= q Value 28 is the count of bonds with an absolute value of strain >= q
on this step. on this step.
The scalar value is an "extensive" quantity since it grows with the The scalar value and vector values are all "intensive".
system size; the vector values are all "intensive".
This fix also computes a local vector of length the number of bonds This fix also computes a local vector of length the number of bonds
currently in the system. The value for each bond is its :math:`C_{ij}` currently in the system. The value for each bond is its :math:`C_{ij}`

54
doc/src/fix_ipi.rst
View File

@ -35,23 +35,24 @@ Description
""""""""""" """""""""""
This fix enables LAMMPS to be run as a client for the i-PI Python This fix enables LAMMPS to be run as a client for the i-PI Python
wrapper :ref:`(IPI) <ipihome>` for performing a path integral molecular dynamics wrapper :ref:`(IPI) <ipihome>`. i-PI is a universal force engine,
(PIMD) simulation. The philosophy behind i-PI is described in the designed to perform advanced molecular simulations, with a special
following publication :ref:`(IPI-CPC) <IPICPC>`. focus on path integral molecular dynamics (PIMD) simulation.
The philosophy behind i-PI is to separate the evaluation of the
energy and forces, which is delegated to the client, and the evolution
of the dynamics, that is the responsibility of i-PI. This approach also
simplifies combining energies computed from different codes, which
can for instance be useful to mix first-principles calculations,
empirical force fields or machine-learning potentials.
The following publication :ref:`(IPI-CPC-2014) <IPICPC>` discusses the
overall implementation of i-PI, and focuses on path-integral techniques,
while a later release :ref:`(IPI-CPC-2019) <IPICPC2>` introduces several
additional features and simulation schemes.
A version of the i-PI package, containing only files needed for use The communication between i-PI and LAMMPS takes place using sockets,
with LAMMPS, is provided in the tools/i-pi directory. See the and is reduced to the bare minimum. All the parameters of the dynamics
tools/i-pi/manual.pdf for an introduction to i-PI. The are specified in the input of i-PI, and all the parameters of the force
examples/PACKAGES/i-pi directory contains example scripts for using i-PI field must be specified as LAMMPS inputs, preceding the *fix ipi* command.
with LAMMPS.
In brief, the path integral molecular dynamics is performed by the
Python wrapper, while the client (LAMMPS in this case) simply computes
forces and energy for each configuration. The communication between
the two components takes place using sockets, and is reduced to the
bare minimum. All the parameters of the dynamics are specified in the
input of i-PI, and all the parameters of the force field must be
specified as LAMMPS inputs, preceding the *fix ipi* command.
The server address must be specified by the *address* argument, and The server address must be specified by the *address* argument, and
can be either the IP address, the fully-qualified name of the server, can be either the IP address, the fully-qualified name of the server,
@ -75,6 +76,20 @@ If the cell varies too wildly, it may be advisable to re-initialize
these interactions at each call. This behavior can be requested by these interactions at each call. This behavior can be requested by
setting the *reset* switch. setting the *reset* switch.
Obtaining i-PI
""""""""""""""
Here are the commands to set up a virtual environment and install
i-PI into it with all its dependencies via the PyPi repository and
the pip package manager.
.. code-block:: sh
python -m venv ipienv
source ipienv/bin/activate
pip install --upgrade pip
pip install ipi
Restart, fix_modify, output, run start/stop, minimize info Restart, fix_modify, output, run start/stop, minimize info
""""""""""""""""""""""""""""""""""""""""""""""""""""""""""" """""""""""""""""""""""""""""""""""""""""""""""""""""""""""
@ -111,9 +126,14 @@ Related commands
.. _IPICPC: .. _IPICPC:
**(IPI-CPC)** Ceriotti, More and Manolopoulos, Comp Phys Comm, 185, **(IPI-CPC-2014)** Ceriotti, More and Manolopoulos, Comp Phys Comm 185,
1019-1026 (2014). 1019-1026 (2014).
.. _IPICPC2:
**(IPI-CPC-2019)** Kapil et al., Comp Phys Comm 236, 214-223 (2019).
.. _ipihome: .. _ipihome:
**(IPI)** **(IPI)**

2
doc/src/fix_mol_swap.rst
View File

@ -149,7 +149,7 @@ the following global cumulative quantities:
* 1 = swap attempts * 1 = swap attempts
* 2 = swap accepts * 2 = swap accepts
The vector values calculated by this fix are "extensive". The vector values calculated by this fix are "intensive".
No parameter of this fix can be used with the *start/stop* keywords of No parameter of this fix can be used with the *start/stop* keywords of
the :doc:`run <run>` command. This fix is not invoked during the :doc:`run <run>` command. This fix is not invoked during

15
doc/src/fix_nonaffine_displacement.rst
View File

@ -8,7 +8,7 @@ Syntax
.. parsed-literal:: .. parsed-literal::
fix ID group nonaffine/displacement style args reference/style nstep fix ID group nonaffine/displacement style args reference/style nstep keyword values
* ID, group are documented in :doc:`fix <fix>` command * ID, group are documented in :doc:`fix <fix>` command
* nonaffine/displacement = style name of this fix command * nonaffine/displacement = style name of this fix command
@ -32,6 +32,13 @@ Syntax
*update* = update the reference frame every *nstep* timesteps *update* = update the reference frame every *nstep* timesteps
*offset* = update the reference frame *nstep* timesteps before calculating the nonaffine displacement *offset* = update the reference frame *nstep* timesteps before calculating the nonaffine displacement
* zero or more keyword/value pairs may be appended
.. parsed-literal::
*z/min* values = zmin
zmin = minimum coordination number to calculate D2min
Examples Examples
"""""""" """"""""
@ -76,6 +83,12 @@ is the identity tensor. This calculation is only performed on timesteps that
are a multiple of *nevery* (including timestep zero). Data accessed before are a multiple of *nevery* (including timestep zero). Data accessed before
this occurs will simply be zeroed. this occurs will simply be zeroed.
For particles with low coordination numbers, calculations of :math:`D^2_\mathrm{min}`
may not be accurate. An optional minimum coordination number can be defined using
the *z/min* keyword. If any particle has fewer than the specified number of particles
in the cutoff distance or in contact, the above calculations will be skipped and the
corresponding peratom array entries will be zero.
The *integrated* style simply integrates the velocity of particles The *integrated* style simply integrates the velocity of particles
every timestep to calculate a displacement. This style only works if every timestep to calculate a displacement. This style only works if
used in conjunction with another fix that deforms the box and displaces used in conjunction with another fix that deforms the box and displaces

74
doc/src/fix_reaxff_species.rst
View File

@ -20,7 +20,7 @@ Syntax
* Nfreq = calculate average bond-order every this many timesteps * Nfreq = calculate average bond-order every this many timesteps
* filename = name of output file * filename = name of output file
* zero or more keyword/value pairs may be appended * zero or more keyword/value pairs may be appended
* keyword = *cutoff* or *element* or *position* or *delete* * keyword = *cutoff* or *element* or *position* or *delete* or *delete_rate_limit*
.. parsed-literal:: .. parsed-literal::
@ -110,10 +110,10 @@ all types from 1 to :math:`N`. A leading asterisk means all types from
The optional keyword *element* can be used to specify the chemical The optional keyword *element* can be used to specify the chemical
symbol printed for each LAMMPS atom type. The number of symbols must symbol printed for each LAMMPS atom type. The number of symbols must
match the number of LAMMPS atom types and each symbol must consist of match the number of LAMMPS atom types and each symbol must consist of
1 or 2 alphanumeric characters. Normally, these symbols should be 1 or 2 alphanumeric characters. By default, these symbols are the same
chosen to match the chemical identity of each LAMMPS atom type, as as the chemical identity of each LAMMPS atom type, as specified by the
specified using the :doc:`reaxff pair_coeff <pair_reaxff>` command and :doc:`ReaxFF pair_coeff <pair_reaxff>` command and the ReaxFF force
the ReaxFF force field file. field file.
The optional keyword *position* writes center-of-mass positions of The optional keyword *position* writes center-of-mass positions of
each identified molecules to file *filepos* every *posfreq* timesteps. each identified molecules to file *filepos* every *posfreq* timesteps.
@ -134,36 +134,34 @@ value. For example, AuO.pos.\* becomes AuO.pos.0, AuO.pos.1000, etc.
.. versionadded:: 3Aug2022 .. versionadded:: 3Aug2022
The optional keyword *delete* enables the periodic removal of The optional keyword *delete* enables the periodic removal of molecules
molecules from the system. Criteria for deletion can be either a list from the system :ref:`(Gissinger) <Delete>`. Criteria for deletion can
of specific chemical formulae or a range of molecular weights. be either a list of specific chemical formulae or a range of molecular
Molecules are deleted every *Nfreq* timesteps, and bond connectivity weights. Molecules are deleted every *Nfreq* timesteps, and bond
is determined using the *Nevery* and *Nrepeat* keywords. The connectivity is determined using the *Nevery* and *Nrepeat* keywords. The
*filedel* argument is the name of the output file that records the *filedel* argument is the name of the output file that records the species
species that are removed from the system. The *specieslist* keyword that are removed from the system. The *specieslist* keyword permits
permits specific chemical species to be deleted. The *Nspecies* specific chemical species to be deleted. The *Nspecies* argument specifies
argument specifies how many species are eligible for deletion and is how many species are eligible for deletion and is followed by a list of
followed by a list of chemical formulae, whose strings are compared to chemical formulae, whose strings are compared to species identified by this
species identified by this fix. For example, "specieslist 2 CO CO2" fix. For example, "specieslist 2 CO CO2" deletes molecules that are
deletes molecules that are identified as "CO" and "CO2" in the species identified as "CO" and "CO2" in the species output file. When using the
output file. When using the *specieslist* keyword, the *filedel* file *specieslist* keyword, the *filedel* file has the following format: the
has the following format: the first line lists the chemical formulae first line lists the chemical formulae eligible for deletion, and each
eligible for deletion, and each additional line contains the timestep additional line contains the timestep on which a molecule deletion occurs
on which a molecule deletion occurs and the number of each species and the number of each species deleted on that timestep. The *masslimit*
deleted on that timestep. The *masslimit* keyword permits deletion of keyword permits deletion of molecules with molecular weights between
molecules with molecular weights between *massmin* and *massmax*. *massmin* and *massmax*. When using the *masslimit* keyword, each line of
When using the *masslimit* keyword, each line of the *filedel* file the *filedel* file contains the timestep on which deletions occurs,
contains the timestep on which deletions occurs, followed by how many followed by how many of each species are deleted (with quantities preceding
of each species are deleted (with quantities preceding chemical chemical formulae). The *specieslist* and *masslimit* keywords cannot both
formulae). The *specieslist* and *masslimit* keywords cannot both be be used in the same *reaxff/species* fix. The *delete_rate_limit* keyword
used in the same *reaxff/species* fix. The *delete_rate_limit* can enforce an upper limit on the overall rate of molecule deletion. The
keyword can enforce an upper limit on the overall rate of molecule number of deletion occurrences is limited to Nlimit within an interval of
deletion. The number of deletion occurrences is limited to Nlimit Nsteps timesteps. Nlimit can be specified with an equal-style
within an interval of Nsteps timesteps. Nlimit can be specified with :doc:`variable <variable>`. When using the *delete_rate_limit* keyword, no
an equal-style :doc:`variable <variable>`. When using the deletions are permitted to occur within the first Nsteps timesteps of the
*delete_rate_limit* keyword, no deletions are permitted to occur first run (after reading a either a data or restart file).
within the first Nsteps timesteps of the first run (after reading a
either a data or restart file).
---------- ----------
@ -233,5 +231,9 @@ Default
""""""" """""""
The default values for bond-order cutoffs are 0.3 for all I-J pairs. The default values for bond-order cutoffs are 0.3 for all I-J pairs.
The default element symbols are C, H, O, N. The default element symbols are taken from the ReaxFF pair_coeff command.
Position files are not written by default. Position files are not written by default.
.. _Delete:
**(Gissinger)** Jacob R. Gissinger, Scott R. Zavada, Joseph G. Smith, Josh Kemppainen, Ivan Gallegos, Gregory M. Odegard, Emilie J. Siochi, and Kristopher E. Wise, Carbon, 202, 336-347 (2023).

2
doc/src/fix_sgcmc.rst
View File

@ -148,6 +148,8 @@ components of the vector represent the following quantities:
* ... * ...
* N+2: The current global concentration of species *X* (= number of atoms of type *N* / total number of atoms) * N+2: The current global concentration of species *X* (= number of atoms of type *N* / total number of atoms)
The vector values calculated by this fix are "intensive".
Restrictions Restrictions
"""""""""""" """"""""""""

2
doc/src/fix_widom.rst
View File

@ -182,7 +182,7 @@ the following global cumulative quantities:
* 2 = average difference in potential energy on each timestep * 2 = average difference in potential energy on each timestep
* 3 = volume of the insertion region * 3 = volume of the insertion region
The vector values calculated by this fix are "extensive". The vector values calculated by this fix are "intensive".
No parameter of this fix can be used with the *start/stop* keywords of No parameter of this fix can be used with the *start/stop* keywords of
the :doc:`run <run>` command. This fix is not invoked during the :doc:`run <run>` command. This fix is not invoked during

4
doc/src/improper_cossq.rst
View File

@ -64,8 +64,8 @@ Restrictions
"""""""""""" """"""""""""
This improper style can only be used if LAMMPS was built with the This improper style can only be used if LAMMPS was built with the
MOLECULE package. See the :doc:`Build package <Build_package>` doc EXTRA-MOLECULE package. See the :doc:`Build package <Build_package>`
page for more info. doc page for more info.
Related commands Related commands
"""""""""""""""" """"""""""""""""

4
doc/src/improper_distance.rst
View File

@ -54,8 +54,8 @@ Restrictions
"""""""""""" """"""""""""
This improper style can only be used if LAMMPS was built with the This improper style can only be used if LAMMPS was built with the
MOLECULE package. See the :doc:`Build package <Build_package>` doc EXTRA-MOLECULE package. See the :doc:`Build package <Build_package>`
page for more info. doc page for more info.
Related commands Related commands
"""""""""""""""" """"""""""""""""

4
doc/src/improper_fourier.rst
View File

@ -60,8 +60,8 @@ Restrictions
"""""""""""" """"""""""""
This angle style can only be used if LAMMPS was built with the This angle style can only be used if LAMMPS was built with the
MOLECULE package. See the :doc:`Build package <Build_package>` doc EXTRA-MOLECULE package. See the :doc:`Build package <Build_package>`
page for more info. doc page for more info.
Related commands Related commands
"""""""""""""""" """"""""""""""""

4
doc/src/improper_ring.rst
View File

@ -72,8 +72,8 @@ Restrictions
"""""""""""" """"""""""""
This improper style can only be used if LAMMPS was built with the This improper style can only be used if LAMMPS was built with the
MOLECULE package. See the :doc:`Build package <Build_package>` doc EXTRA-MOLECULE package. See the :doc:`Build package <Build_package>`
page for more info. doc page for more info.
Related commands Related commands
"""""""""""""""" """"""""""""""""

9
doc/src/pair_coul.rst
View File

@ -379,10 +379,11 @@ These pair styles can only be used via the *pair* keyword of the
Restrictions Restrictions
"""""""""""" """"""""""""
The *coul/cut/global*, *coul/long*, *coul/msm*, *coul/streitz*, and *tip4p/long* styles The *coul/long*, *coul/msm*, *coul/streitz*, and *tip4p/long* styles are
are part of the KSPACE package. They are only enabled if LAMMPS was built part of the KSPACE package. The *coul/cut/global* and *coul/exclude* are
with that package. See the :doc:`Build package <Build_package>` doc page part of the EXTRA-PAIR package. A pair style is only enabled if LAMMPS was
for more info. built with its corresponding package. See the :doc:`Build package <Build_package>`
doc page for more info.
Related commands Related commands
"""""""""""""""" """"""""""""""""

24
doc/src/pair_granular.rst
View File

@ -187,6 +187,7 @@ for the damping model currently supported are:
2. *mass_velocity* 2. *mass_velocity*
3. *viscoelastic* 3. *viscoelastic*
4. *tsuji* 4. *tsuji*
5. *coeff_restitution*
If the *damping* keyword is not specified, the *viscoelastic* model is If the *damping* keyword is not specified, the *viscoelastic* model is
used by default. used by default.
@ -248,6 +249,29 @@ The dimensionless coefficient of restitution :math:`e` specified as part
of the normal contact model parameters should be between 0 and 1, but of the normal contact model parameters should be between 0 and 1, but
no error check is performed on this. no error check is performed on this.
The *coeff_restitution* model is useful when a specific normal coefficient of
restitution :math:`e` is required. In these models, the normal coefficient of
restitution :math:`e` is specified as an input. Following the approach of
:ref:`(Brilliantov et al) <Brill1996>`, when using the *hooke* normal model,
*coeff_restitution* calculates the damping coefficient as:
.. math::
\eta_n = \sqrt{\frac{4m_{eff}k_n}{1+\left( \frac{\pi}{\log(e)}\right)^2}} ,
For any other normal model, e.g. the *hertz* and *hertz/material* models, the damping
coefficient is:
.. math::
\eta_n = -2\sqrt{\frac{5}{6}}\frac{\log(e)}{\sqrt{\pi^2+(\log(e))^2}}(R_{eff} \delta_{ij})^{\frac{1}{4}}\sqrt{\frac{3}{2}k_n m_{eff}} ,
where :math:`k_n = \frac{4}{3} E_{eff}` for the *hertz/material* model. Since
*coeff_restitution* accounts for the effective mass, effective radius, and
pairwise overlaps (except when used with the *hooke* normal model) when calculating
the damping coefficient, it accurately reproduces the specified coefficient of
restitution for both monodisperse and polydisperse particle pairs.
The total normal force is computed as the sum of the elastic and The total normal force is computed as the sum of the elastic and
damping components: damping components:

169
doc/src/replicate.rst
View File

@ -8,56 +8,118 @@ Syntax
.. code-block:: LAMMPS .. code-block:: LAMMPS
replicate nx ny nz *keyword* replicate nx ny nz keyword ...
nx,ny,nz = replication factors in each dimension nx,ny,nz = replication factors in each dimension
* optional *keyword* = *bbox* * zero or more keywords may be appended
* keyword = *bbox* or *bond/periodic*
.. parsed-literal:: .. parsed-literal::
*bbox* = only check atoms in replicas that overlap with a processor's subdomain *bbox* = use a bounding-box algorithm which is faster for large proc counts
*bond/periodic* = use an algorithm that correctly replicates periodic bond loops
Examples Examples
"""""""" """"""""
For examples of replicating simple linear polymer chains (periodic or
non-periodic) or periodic carbon nanotubes, see examples/replicate.
.. code-block:: LAMMPS .. code-block:: LAMMPS
replicate 2 3 2 replicate 2 3 2
replicate 2 3 2 bbox
replicate 2 3 2 bond/periodic
Description Description
""""""""""" """""""""""
Replicate the current simulation one or more times in each dimension. Replicate the current system one or more times in each dimension. For
For example, replication factors of 2,2,2 will create a simulation example, replication factors of 2,2,2 will create a simulation with 8x
with 8x as many atoms by doubling the simulation domain in each as many atoms by doubling the size of the simulation box in each
dimension. A replication factor of 1 in a dimension leaves the dimension. A replication factor of 1 leaves the simulation domain
simulation domain unchanged. When the new simulation box is created unchanged in that dimension.
it is also partitioned into a regular 3d grid of rectangular bricks,
one per processor, based on the number of processors being used and
the settings of the :doc:`processors <processors>` command. The
partitioning can later be changed by the :doc:`balance <balance>` or
:doc:`fix balance <fix_balance>` commands.
All properties of the atoms are replicated, including their When the new simulation box is created it is partitioned into a
velocities, which may or may not be desirable. New atom IDs are regular 3d grid of rectangular bricks, one per processor, based on the
assigned to new atoms, as are molecule IDs. Bonds and other topology number of processors being used and the settings of the
interactions are created between pairs of new atoms as well as between :doc:`processors <processors>` command. The partitioning can be
old and new atoms. This is done by using the image flag for each atom changed by subsequent :doc:`balance <balance>` or :doc:`fix balance
to "unwrap" it out of the periodic box before replicating it. <fix_balance>` commands.
This means that any molecular bond you specify in the original data All properties of each atom are replicated (except per-atom fix data,
file that crosses a periodic boundary should be between two atoms with see the Restrictions section below). This includes their velocities,
image flags that differ by 1. This will allow the bond to be which may or may not be desirable. New atom IDs are assigned to new
unwrapped appropriately. atoms, as are new molecule IDs. Bonds and other topology interactions
are created between pairs of new atoms as well as between old and new
atoms.
The optional keyword *bbox* uses a bounding box to only check atoms in .. note::
replicas that overlap with a processor's subdomain when assigning
atoms to processors. It typically results in a substantial speedup The bond discussion which follows only refers to models with
when using the replicate command on a large number of processors. It permanent covalent bonds typically defined in LAMMPS via a data
does require temporary use of more memory, specifically that each file. It is not relevant to systems modeled with many-body
processor can store all atoms in the entire system before it is potentials which can define bonds on-the-fly, based on the current
replicated. positions of nearby atoms, e.g. models using the :doc:`AIREBO
<pair_airebo>` or :doc:`ReaxFF <pair_reaxff>` potentials.
If the *bond/periodic* keyword is not specified, bond replication is
done by using the image flag for each atom to "unwrap" it out of the
periodic box before replicating it. After replication is performed,
atoms outside the new periodic box are wrapped back into it. This
assigns correct images flags to all atoms in the system. For this to
work, all original atoms in the original simulation box must have
consistent image flags. This means that if two atoms have a bond
between them which crosses a periodic boundary, their respective image
flags will differ by 1 in that dimension.
Image flag consistency is not possible if a system has a periodic bond
loop, meaning there is a chain of bonds which crosses an entire
dimension and re-connects to itself across a periodic boundary. In
this case you MUST use the *bond/periodic* keyword to correctly
replicate the system. This option zeroes the image flags for all
atoms and uses a different algorithm to find new (nearby) bond
neighbors in the replicated system. In the final replicated system
all image flags are zero (in each dimension).
.. note::
LAMMPS does not check for image flag consistency before performing
the replication (it does issue a warning about this before a
simulation is run). If the original image flags are inconsistent,
the replicated system will also have inconsistent image flags, but
will otherwise be correctly replicated. This is NOT the case if
there is a periodic bond loop. See the next note.
.. note::
LAMMPS does not check for periodic bond loops. If you use the
*bond/periodic* keyword for a system without periodic bond loops,
the system will be correctly replicated, but image flag information
will be lost (which may or may not be important to your model). If
you do not use the *bond/periodic* keyword for a system with
periodic bond loops, the replicated system will have invalid bonds
(typically very long), resulting in bad dynamics.
If possible, the *bbox* keyword should be used when running on a large
number of processors, as it can result in a substantial speed-up for
the replication operation. It uses a bounding box to only check atoms
in replicas that overlap with each processor's new subdomain when
assigning atoms to processors. It also preserves image flag
information. The only drawback to the *bbox* option is that it
requires a temporary use of more memory. Each processor must be able
to store all atoms (and their per-atom data) in the original system,
before it is replicated.
.. note::
The algorithm used by the *bond/periodic* keyword builds on the
algorithm used by the *bbox* keyword and thus has the same memory
requirements. If you specify only the *bond/peridoic* keyword it
will internally set the *bbox* keyword as well.
----------
Restrictions Restrictions
"""""""""""" """"""""""""
@ -65,49 +127,30 @@ Restrictions
A 2d simulation cannot be replicated in the z dimension. A 2d simulation cannot be replicated in the z dimension.
If a simulation is non-periodic in a dimension, care should be used If a simulation is non-periodic in a dimension, care should be used
when replicating it in that dimension, as it may put atoms nearly on when replicating it in that dimension, as it may generate atoms nearly
top of each other. on top of each other.
.. note::
You cannot use the replicate command on a system which has a
molecule that spans the box and is bonded to itself across a periodic
boundary, so that the molecule is effectively a loop. A simple
example would be a linear polymer chain that spans the simulation box
and bonds back to itself across the periodic boundary. More realistic
examples would be a CNT (meant to be an infinitely long CNT) or a
graphene sheet or a bulk periodic crystal where there are explicit
bonds specified between near neighbors. (Note that this only applies
to systems that have permanent bonds as specified in the data file. A
CNT that is just atoms modeled with the :doc:`AIREBO potential <pair_airebo>` has no such permanent bonds, so it can be
replicated.) The reason replication does not work with those systems
is that the image flag settings described above cannot be made
consistent. I.e. it is not possible to define images flags so that
when every pair of bonded atoms is unwrapped (using the image flags),
they will be close to each other. The only way the replicate command
could work in this scenario is for it to break a bond, insert more
atoms, and re-connect the loop for the larger simulation box. But it
is not clever enough to do this. So you will have to construct a
larger version of your molecule as a pre-processing step and input a
new data file to LAMMPS.
If the current simulation was read in from a restart file (before a If the current simulation was read in from a restart file (before a
run is performed), there must not be any fix information stored in run is performed), there must not be any fix information stored in the
the file for individual atoms. Similarly, no fixes can be defined at file for individual atoms. Similarly, no fixes can be defined at the
the time the replicate command is used that require vectors of atom time the replicate command is used that require vectors of atom
information to be stored. This is because the replicate command does information to be stored. This is because the replicate command does
not know how to replicate that information for new atoms it creates. not know how to replicate that information for new atoms it creates.
To work around this restriction, restart files may be converted into
data files and fixes may be undefined via the :doc:`unfix <unfix>` To work around this restriction two options are possible. (1) Fixes
command before and redefined after the replicate command. which use the stored data in the restart file can be defined before
replication and then deleted via the :doc:`unfix <unfix>` command and
re-defined after it. Or (2) the restart file can be converted to a
data file (which deletes the stored fix information) and fixes defined
after the replicate command. In both these scenarios, the per-atom
fix information in the restart file is lost.
Related commands Related commands
"""""""""""""""" """"""""""""""""
none none
Default Default
""""""" """""""
none No settings for using the *bbox* or *bond/periodic* algorithms.

46
doc/src/variable.rst
View File

@ -67,7 +67,7 @@ Syntax
bound(group,dir,region), gyration(group,region), ke(group,reigon), bound(group,dir,region), gyration(group,region), ke(group,reigon),
angmom(group,dim,region), torque(group,dim,region), angmom(group,dim,region), torque(group,dim,region),
inertia(group,dimdim,region), omega(group,dim,region) inertia(group,dimdim,region), omega(group,dim,region)
special functions = sum(x), min(x), max(x), ave(x), trap(x), slope(x), gmask(x), rmask(x), grmask(x,y), next(x), is_file(name), is_os(name), extract_setting(name), label2type(kind,label), is_typelabel(kind,label) special functions = sum(x), min(x), max(x), ave(x), trap(x), slope(x), sort(x), rsort(x), gmask(x), rmask(x), grmask(x,y), next(x), is_file(name), is_os(name), extract_setting(name), label2type(kind,label), is_typelabel(kind,label)
feature functions = is_available(category,feature), is_active(category,feature), is_defined(category,id) feature functions = is_available(category,feature), is_active(category,feature), is_defined(category,id)
atom value = id[i], mass[i], type[i], mol[i], x[i], y[i], z[i], vx[i], vy[i], vz[i], fx[i], fy[i], fz[i], q[i] atom value = id[i], mass[i], type[i], mol[i], x[i], y[i], z[i], vx[i], vy[i], vz[i], fx[i], fy[i], fz[i], q[i]
atom vector = id, mass, type, mol, radius, q, x, y, z, vx, vy, vz, fx, fy, fz atom vector = id, mass, type, mol, radius, q, x, y, z, vx, vy, vz, fx, fy, fz
@ -547,7 +547,7 @@ variables.
+------------------------+---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+ +------------------------+---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+
| Region functions | count(ID,IDR), mass(ID,IDR), charge(ID,IDR), xcm(ID,dim,IDR), vcm(ID,dim,IDR), fcm(ID,dim,IDR), bound(ID,dir,IDR), gyration(ID,IDR), ke(ID,IDR), angmom(ID,dim,IDR), torque(ID,dim,IDR), inertia(ID,dimdim,IDR), omega(ID,dim,IDR) | | Region functions | count(ID,IDR), mass(ID,IDR), charge(ID,IDR), xcm(ID,dim,IDR), vcm(ID,dim,IDR), fcm(ID,dim,IDR), bound(ID,dir,IDR), gyration(ID,IDR), ke(ID,IDR), angmom(ID,dim,IDR), torque(ID,dim,IDR), inertia(ID,dimdim,IDR), omega(ID,dim,IDR) |
+------------------------+---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+ +------------------------+---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+
| Special functions | sum(x), min(x), max(x), ave(x), trap(x), slope(x), gmask(x), rmask(x), grmask(x,y), next(x), is_file(name), is_os(name), extract_setting(name), label2type(kind,label), is_typelabel(kind,label) | | Special functions | sum(x), min(x), max(x), ave(x), trap(x), slope(x), sort(x), rsort(x), gmask(x), rmask(x), grmask(x,y), next(x), is_file(name), is_os(name), extract_setting(name), label2type(kind,label), is_typelabel(kind,label) |
+------------------------+---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+ +------------------------+---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+
| Feature functions | is_available(category,feature), is_active(category,feature), is_defined(category,id) | | Feature functions | is_available(category,feature), is_active(category,feature), is_defined(category,id) |
+------------------------+---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+ +------------------------+---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+
@ -913,23 +913,27 @@ Special Functions
Special functions take specific kinds of arguments, meaning their Special functions take specific kinds of arguments, meaning their
arguments cannot be formulas themselves. arguments cannot be formulas themselves.
The sum(x), min(x), max(x), ave(x), trap(x), and slope(x) functions The sum(x), min(x), max(x), ave(x), trap(x), slope(x), sort(x), and
each take 1 argument which is of the form "c_ID" or "c_ID[N]" or rsort(x) functions each take 1 argument which is of the form "c_ID" or
"f_ID" or "f_ID[N]" or "v_name". The first two are computes and the "c_ID[N]" or "f_ID" or "f_ID[N]" or "v_name". The first two are
second two are fixes; the ID in the reference should be replaced by computes and the second two are fixes; the ID in the reference should be
the ID of a compute or fix defined elsewhere in the input script. The replaced by the ID of a compute or fix defined elsewhere in the input
compute or fix must produce either a global vector or array. If it script. The compute or fix must produce either a global vector or
produces a global vector, then the notation without "[N]" should be array. If it produces a global vector, then the notation without "[N]"
used. If it produces a global array, then the notation with "[N]" should be used. If it produces a global array, then the notation with
should be used, when N is an integer, to specify which column of the "[N]" should be used, where N is an integer, to specify which column of
global array is being referenced. The last form of argument "v_name" the global array is being referenced. The last form of argument
is for a vector-style variable where "name" is replaced by the name of "v_name" is for a vector-style variable where "name" is replaced by the
the variable. name of the variable.
These functions operate on a global vector of inputs and reduce it to The sum(x), min(x), max(x), ave(x), trap(x), and slope(x) functions
a single scalar value. This is analogous to the operation of the operate on a global vector of inputs and reduce it to a single scalar
:doc:`compute reduce <compute_reduce>` command, which performs similar value. This is analogous to the operation of the :doc:`compute reduce
operations on per-atom and local vectors. <compute_reduce>` command, which performs similar operations on per-atom
and local vectors.
The sort(x) and rsort(x) functions operate on a global vector of inputs
and return a global vector of the same length.
The sum() function calculates the sum of all the vector elements. The The sum() function calculates the sum of all the vector elements. The
min() and max() functions find the minimum and maximum element min() and max() functions find the minimum and maximum element
@ -953,6 +957,12 @@ of points, equally spaced by 1 in their x coordinate: (1,V1), (2,V2),
length N. The returned value is the slope of the line. If the line length N. The returned value is the slope of the line. If the line
has a single point or is vertical, it returns 1.0e20. has a single point or is vertical, it returns 1.0e20.
.. versionadded:: TBD
The sort(x) and rsort(x) functions sort the data of the input vector by
their numeric value: sort(x) sorts in ascending order, rsort(x) sorts
in descending order.
The gmask(x) function takes 1 argument which is a group ID. It The gmask(x) function takes 1 argument which is a group ID. It
can only be used in atom-style variables. It returns a 1 for can only be used in atom-style variables. It returns a 1 for
atoms that are in the group, and a 0 for atoms that are not. atoms that are in the group, and a 0 for atoms that are not.

6
doc/src/write_data.rst
View File

@ -12,14 +12,14 @@ Syntax
* file = name of data file to write out * file = name of data file to write out
* zero or more keyword/value pairs may be appended * zero or more keyword/value pairs may be appended
* keyword = *pair* or *nocoeff* or *nofix* or *nolabelmap* * keyword = *nocoeff* or *nofix* or *nolabelmap* or *triclinic/general* or *types* or *pair*
.. parsed-literal:: .. parsed-literal::
*nocoeff* = do not write out force field info *nocoeff* = do not write out force field info
*nofix* = do not write out extra sections read by fixes *nofix* = do not write out extra sections read by fixes
*nolabelmap* = do not write out type labels *nolabelmap* = do not write out type labels
*triclinic/general = write data file in general triclinic format *triclinic/general* = write data file in general triclinic format
*types* value = *numeric* or *labels* *types* value = *numeric* or *labels*
*pair* value = *ii* or *ij* *pair* value = *ii* or *ij*
*ii* = write one line of pair coefficient info per atom type *ii* = write one line of pair coefficient info per atom type
@ -189,4 +189,4 @@ Related commands
Default Default
""""""" """""""
The option defaults are pair = ii and types_style = numeric. The option defaults are pair = ii and types = numeric.

12
doc/utils/sphinx-config/false_positives.txt
View File

@ -992,6 +992,7 @@ emax
Emax Emax
Embt Embt
emi emi
Emilie
Emmrich Emmrich
emol emol
eN eN
@ -1732,6 +1733,7 @@ Kalia
Kamberaj Kamberaj
Kantorovich Kantorovich
Kapfer Kapfer
Kapil
Karhunen Karhunen
Karls Karls
Karlsruhe Karlsruhe
@ -1763,8 +1765,10 @@ keflag
Keir Keir
Kelchner Kelchner
Kelkar Kelkar
Kemppainen
Kemper Kemper
kepler kepler
Kemppainen
keV keV
Keyes Keyes
keyfile keyfile
@ -2483,6 +2487,7 @@ Nevery
newfile newfile
Newns Newns
newtype newtype
nextsort
Neyts Neyts
Nf Nf
nfft nfft
@ -2672,6 +2677,7 @@ nzlo
ocl ocl
octahedral octahedral
octants octants
Odegard
Ohara Ohara
O'Hearn O'Hearn
ohenrich ohenrich
@ -3252,6 +3258,7 @@ rRESPA
Rsi Rsi
Rso Rso
Rspace Rspace
rsort
rsq rsq
rst rst
rstyle rstyle
@ -3287,6 +3294,7 @@ Saidi
saip saip
Salanne Salanne
Salles Salles
sametag
sandia sandia
Sandia Sandia
sandybrown sandybrown
@ -3404,6 +3412,7 @@ sinh
sinusoid sinusoid
sinusoidally sinusoidally
SiO SiO
Siochi
Sirk Sirk
Sival Sival
sizeI sizeI
@ -3451,6 +3460,7 @@ solvated
solvation solvation
someuser someuser
Sorensen Sorensen
sortfreq
soundspeed soundspeed
sourceforge sourceforge
Souza Souza
@ -4149,6 +4159,7 @@ yy
yz yz
Zagaceta Zagaceta
Zannoni Zannoni
Zavada
Zavattieri Zavattieri
zbl zbl
ZBL ZBL
@ -4162,6 +4173,7 @@ zenodo
Zepeda Zepeda
zflag zflag
Zhang Zhang
Zhao
Zhen Zhen
zhi zhi
Zhigilei Zhigilei

1
examples/COUPLE/plugin/liblammpsplugin.c
View File

@ -101,6 +101,7 @@ liblammpsplugin_t *liblammpsplugin_load(const char *lib)
ADDSYM(extract_setting); ADDSYM(extract_setting);
ADDSYM(extract_global_datatype); ADDSYM(extract_global_datatype);
ADDSYM(extract_global); ADDSYM(extract_global);
ADDSYM(map_atom);
ADDSYM(extract_atom_datatype); ADDSYM(extract_atom_datatype);
ADDSYM(extract_atom); ADDSYM(extract_atom);

1
examples/COUPLE/plugin/liblammpsplugin.h
View File

@ -146,6 +146,7 @@ struct _liblammpsplugin {
int (*extract_setting)(void *, const char *); int (*extract_setting)(void *, const char *);
int *(*extract_global_datatype)(void *, const char *); int *(*extract_global_datatype)(void *, const char *);
void *(*extract_global)(void *, const char *); void *(*extract_global)(void *, const char *);
void *(*map_atom)(void *, const void *);
int *(*extract_atom_datatype)(void *, const char *); int *(*extract_atom_datatype)(void *, const char *);
void *(*extract_atom)(void *, const char *); void *(*extract_atom)(void *, const char *);

23
examples/PACKAGES/ipi/README → examples/PACKAGES/ipi/README.md
View File

@ -1,17 +1,17 @@
i-PI path integral interface examples i-PI path integral interface examples
===================================== =====================================
This folder contains a couple of examples to run LAMMPS as a client, This folder contains an example to run LAMMPS as a client,
exchanging information on the atomic configurations, energy and forces exchanging information on the atomic configurations, energy and forces
with the i-PI Python interface with the [http://ipi-code.org](i-PI Python interface). These
[http://epfl-cosmo.github.io/gle4md/index.html?page=ipi]. These
examples require a working copy of i-PI and compiling LAMMPS in a UNIX examples require a working copy of i-PI and compiling LAMMPS in a UNIX
environment. Note that a copy of i-PI is provided with LAMMPS, in the environment.
tools/i-pi directory. i-PI can be installed from source or from `pip`. Please refer to the
documentation for up-to-date installation instruction.
Note that the i-PI examples listed here are designed for the public V1.0 Note that the i-PI examples listed here have been tested to work with the
version of i-PI. Refer to the LAMMPS examples distributed with i-PI if you 3.0 version of i-PI. Refer to the LAMMPS examples distributed with i-PI if you
are using a development version. are using a different version.
Path integral simulation of graphene Path integral simulation of graphene
------------------------------------ ------------------------------------
@ -25,7 +25,7 @@ and the format of the output.
How to run i-PI How to run i-PI
--------------- ---------------
You should have a relatively recent (>=2.5) version of Python and Numpy, You should have a relatively recent (>=3.5) version of Python and Numpy,
and the public version of i-PI. You can then run i-PI by executing and the public version of i-PI. You can then run i-PI by executing
```bash ```bash
@ -33,7 +33,7 @@ and the public version of i-PI. You can then run i-PI by executing
``` ```
In a separate terminal, then, you should run LAMMPS compiled to provide In a separate terminal, then, you should run LAMMPS compiled to provide
fix_ipi functionalities. `fix_ipi` functionalities.
```bash ```bash
$LAMMPS -in in.graphene $LAMMPS -in in.graphene
@ -41,6 +41,3 @@ fix_ipi functionalities.
You can run multiple instances of LAMMPS if you want to exploit the You can run multiple instances of LAMMPS if you want to exploit the
parallelism over the path integral beads. parallelism over the path integral beads.

64
examples/PACKAGES/ipi/i-pi_input.xml
View File

@ -1,31 +1,37 @@
<simulation verbosity="medium"> <simulation verbosity='medium'>
<initialize nbeads='8'> <output prefix='simulation'>
<file mode='xyz' units="angstrom"> i-pi_positions.xyz </file> <properties stride='5' filename='out' flush="10" > [ step, time{picosecond}, conserved{kelvin}, temperature{kelvin}, kinetic_cv{kelvin}, potential{kelvin}, pressure_cv{megapascal}] </properties>
<cell mode='manual' units="angstrom"> [ 51.8,0,0,0, 49.84,0,0,0, 200 ] </cell>
<velocities mode='thermal' units='kelvin'> 300 </velocities>
</initialize>
<output prefix='graphene'>
<properties stride='5' filename='out' flush="10" > [ step, time{picosecond}, conserved{electronvolt}, temperature{kelvin}, kinetic_cv{electronvolt}, potential{electronvolt}, pressure_cv{megapascal}] </properties>
<properties stride='5' filename='iso' flush="10" > [ isotope_tdfep(1.167;C), isotope_scfep(1.167;0) ] </properties> <properties stride='5' filename='iso' flush="10" > [ isotope_tdfep(1.167;C), isotope_scfep(1.167;0) ] </properties>
<trajectory stride='20' filename='pos' flush="100"> positions{angstrom}</trajectory> <properties stride='1' filename='kc'> [ kinetic_cv{kelvin}(C) ] </properties>
<checkpoint stride='2000' /> <trajectory stride='5' filename='pos' flush="100">positions{angstrom}</trajectory>
</output> <trajectory stride='5' filename='kin' flush="100"> kinetic_cv </trajectory>
<total_steps>1000</total_steps> <checkpoint stride='20000'/>
<total_time>128000</total_time> </output>
<prng><seed>8417</seed></prng> <total_steps>1000000</total_steps>
<forces> <prng>
<socket mode="unix"> <seed>31415</seed>
<address>graphene</address> </prng>
</socket> <ffsocket name='lammps' mode='unix'>
</forces> <address> graphene </address>
<ensemble mode='nvt'> </ffsocket>
<thermostat mode='gle'> <system>
<A shape='(5,5)'> <initialize nbeads='8'>
[ 1.124524713863e-3, 1.648702679619e-6, 6.970075857471e-5, -2.202066291263e-4, 1.401342873485e-3, -1.681700567912e-6, 5.197673899653e-10, 4.365423872046e-6, -1.200041116490e-6, 2.564577183580e-6, -8.965478630849e-5, -4.365423872046e-6, 8.218704940997e-6, 3.114246791997e-5, -6.044142906315e-5, -6.272281358913e-5, 1.200041116490e-6, -3.114246791997e-5, 1.612301941566e-4, 6.958958085115e-5, 1.318373360752e-3, -2.564577183580e-6, 6.044142906315e-5, -6.958958085115e-5, 1.872119364197e-3] <file mode='xyz'> i-pi_positions.xyz </file>
</A> <velocities mode='thermal' units='kelvin'> 300 </velocities>
</thermostat> </initialize>
<timestep units="femtosecond">1.0</timestep> <forces>
<temperature units='kelvin'>300</temperature> <force forcefield='lammps'> </force>
<fixcom> True </fixcom> </forces>
</ensemble> <motion mode='dynamics'>
<dynamics mode='nvt'>
<timestep units='femtosecond'> 1.0 </timestep>
<thermostat mode='langevin'>
<tau units='femtosecond'> 100 </tau>
</thermostat>
</dynamics>
</motion>
<ensemble>
<temperature units='kelvin'> 300 </temperature>
</ensemble>
</system>
</simulation> </simulation>

1
examples/README
View File

@ -104,6 +104,7 @@ prd: parallel replica dynamics of vacancy diffusion in bulk Si
python: use of PYTHON package to invoke Python code from input script python: use of PYTHON package to invoke Python code from input script
qeq: use of QEQ package for charge equilibration qeq: use of QEQ package for charge equilibration
reaxff: RDX and TATB and several other models using ReaxFF reaxff: RDX and TATB and several other models using ReaxFF
replicate: use of replicate command
rerun: use of rerun and read_dump commands rerun: use of rerun and read_dump commands
rigid: rigid bodies modeled as independent or coupled rigid: rigid bodies modeled as independent or coupled
shear: sideways shear applied to 2d solid, with and without a void shear: sideways shear applied to 2d solid, with and without a void

18
examples/granular/data.particles Normal file
View File

@ -0,0 +1,18 @@
Python generated LAMMPS data file
2 atoms
1 atom types
0 0.08 xlo xhi
0 0.04 ylo yhi
0 0.08 zlo zhi
Atoms # sphere
1 1 0.004 2500 0.04 0.02 0.04 0 0 0
2 1 0.004 2500 0.04 0.02 0.04416 0 0 0
Velocities
1 0.0 0.0 1 0 0 0
2 0.0 0.0 -1 0 0 0

24
examples/granular/in.restitution Normal file
View File

@ -0,0 +1,24 @@
units si
atom_style sphere
boundary p p f
region box block 0 80e-3 0 40e-3 0 80e-3 open 3 open 4
create_box 2 box
read_data data.particles add append
group mb type 1
pair_style granular
pair_coeff * * hertz/material 1e6 0.8 0.4 tangential mindlin NULL 0.0 0.5 damping coeff_restitution
# pair_coeff * * hooke 1e6 0.5 tangential mindlin 1 1.0 0.0 damping coeff_restitution
comm_modify vel yes
timestep 1e-9
fix 1 all nve/sphere
compute s all stress/atom NULL pair
#dump 1 all custom 2000000 op.dump id x y z vx vy vz
#dump_modify 1 pad 8
thermo_style custom step ke
run_style verlet
run 10000000

80
examples/granular/log.13May23.restitution.g++.1 Normal file
View File

@ -0,0 +1,80 @@
LAMMPS (17 Apr 2024 - Development - patch_17Apr2024-93-g4e7bddaa0b)
using 1 OpenMP thread(s) per MPI task
units si
atom_style sphere
boundary p p f
region box block 0 80e-3 0 40e-3 0 80e-3 open 3 open 4
create_box 2 box
Created orthogonal box = (0 0 0) to (0.08 0.04 0.08)
1 by 1 by 1 MPI processor grid
read_data data.particles add append
Reading data file ...
orthogonal box = (0 0 0) to (0.08 0.04 0.08)
1 by 1 by 1 MPI processor grid
reading atoms ...
2 atoms
reading velocities ...
2 velocities
read_data CPU = 0.002 seconds
group mb type 1
2 atoms in group mb
pair_style granular
pair_coeff * * hertz/material 1e6 0.8 0.4 tangential mindlin NULL 0.0 0.5 damping coeff_restitution
# pair_coeff * * hooke 1e6 0.5 tangential mindlin 1 1.0 0.0 damping coeff_restitution
comm_modify vel yes
timestep 1e-9
fix 1 all nve/sphere
compute s all stress/atom NULL pair
#dump 1 all custom 2000000 op.dump id x y z vx vy vz
#dump_modify 1 pad 8
thermo_style custom step ke
run_style verlet
run 10000000
Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
update: every = 1 steps, delay = 0 steps, check = yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 0.005
ghost atom cutoff = 0.005
binsize = 0.0025, bins = 32 16 32
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair granular, perpetual
attributes: half, newton on, size, history
pair build: half/size/bin/atomonly/newton
stencil: half/bin/3d
bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.1 | 10.1 | 10.1 Mbytes
Step KinEng
0 8.3775804e-05
10000000 5.3616513e-05
Loop time of 5.99782 on 1 procs for 10000000 steps with 2 atoms
77.9% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.60235 | 0.60235 | 0.60235 | 0.0 | 10.04
Neigh | 0.00021965 | 0.00021965 | 0.00021965 | 0.0 | 0.00
Comm | 1.7939 | 1.7939 | 1.7939 | 0.0 | 29.91
Output | 2.5955e-05 | 2.5955e-05 | 2.5955e-05 | 0.0 | 0.00
Modify | 1.7622 | 1.7622 | 1.7622 | 0.0 | 29.38
Other | | 1.839 | | | 30.66
Nlocal: 2 ave 2 max 2 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 0
Ave neighs/atom = 0
Neighbor list builds = 14
Dangerous builds = 0
Total wall time: 0:00:06

32
examples/replicate/README Normal file
View File

@ -0,0 +1,32 @@
This directory has input scripts which demonstrate how to use the
replicate command both for systems with and without periodic bond
loops. A periodic bond loop is where a chain of bonds spans a
periodic dimension of the box and includes one or more bonds which
cross the periodic boundary to close the loop.
To run these scripts, LAMMPS should be built with the MOLECULE and
CLASS2 packages. The latter is only needed for the CNT example.
--------
These scripts are tiny examples which illustrate both kinds of
systems. Each produces a series of images which can be visualized.
If the 3 lines for a dump movie command are uncommented, a MPG movie
is produced, assuming LAMMPS is build with FFMPEG support.
in.replicate.bond.x # linear chains in x direction, bond loop in x
in.replcate.bond.x.y # 2d grid of bonded atoms, bond loops in x and y
in.replicate.bond.xy # linear chains in diagonal direction, bond loop in x and y
in.replicate.bond.noloop # linear chains in x direction, no bond loop
If you do not use the bond/periodic keyword with the replicate command
in the first 3 of these scripts (which have periodic bond loops), and
visualize the dynamics of hee simulation, you will see how the
replication creates a bogus system.
--------
This script is for a complex system of 3 orthogonal CNTs which has
periodic bond loops in all 3 dimensions xyz.
in.replicate.cnt

22
examples/replicate/data.bond.x Normal file
View File

@ -0,0 +1,22 @@
# system with periodic bonds in x
3 atoms
3 bonds
1 atom types
1 bond types
0 3 xlo xhi
0 1 ylo yhi
Atoms
1 1 1 0.5 0.5 0
2 1 1 1.5 0.5 0
3 1 1 2.5 0.5 0
Bonds
1 1 1 2
2 1 2 3
3 1 3 1

21
examples/replicate/data.bond.x.noloop Normal file
View File

@ -0,0 +1,21 @@
# system with non-periodic bonds in x
3 atoms
2 bonds
1 atom types
1 bond types
0 3 xlo xhi
0 1 ylo yhi
Atoms
1 1 1 0.5 0.5 0 0 0 0
2 1 1 1.5 0.5 0 0 0 0
3 1 1 2.5 0.5 0 -1 0 0
Bonds
1 1 1 2
2 1 3 1

43
examples/replicate/data.bond.x.y Normal file
View File

@ -0,0 +1,43 @@
# system with periodic bonds in both x and y
9 atoms
18 bonds
1 atom types
1 bond types
0 3 xlo xhi
0 3 ylo yhi
Atoms
1 1 1 0.5 0.5 0
2 1 1 1.5 0.5 0
3 1 1 2.5 0.5 0
4 1 1 0.5 1.5 0
5 1 1 1.5 1.5 0
6 1 1 2.5 1.5 0
7 1 1 0.5 2.5 0
8 1 1 1.5 2.5 0
9 1 1 2.5 2.5 0
Bonds
1 1 1 2
2 1 2 3
3 1 3 1
4 1 4 5
5 1 5 6
6 1 6 4
7 1 7 8
8 1 8 9
9 1 9 7
10 1 1 4
11 1 4 7
12 1 7 1
13 1 2 5
14 1 5 8
15 1 8 2
16 1 3 6
17 1 6 9
18 1 9 3

22
examples/replicate/data.bond.xy Normal file
View File

@ -0,0 +1,22 @@
# system with periodic bonds in xy direction
3 atoms
3 bonds
1 atom types
1 bond types
0 3 xlo xhi
0 3 ylo yhi
Atoms
1 1 1 0.5 0.5 0
2 1 1 1.5 1.5 0
3 1 1 2.5 2.5 0
Bonds
1 1 1 2
2 1 2 3
3 1 3 1

34
examples/replicate/in.replicate.bond.x Normal file
View File

@ -0,0 +1,34 @@
# test of replicating system with periodic bonds in x
dimension 2
atom_style molecular
read_data data.bond.x
#replicate 3 3 1
replicate 3 3 1 bond/periodic
mass 1 1.0
velocity all create 0.02 87287 loop geom
pair_style lj/cut 2.5
pair_coeff 1 1 1.0 1.0
bond_style harmonic
bond_coeff 1 50.0 1.0
special_bonds fene
fix 1 all nve
write_data tmp.data.x
dump 1 all image 100 tmp.image.x.*.ppm type type &
adiam 0.2 bond type 0.1 zoom 1.6
dump_modify 1 pad 5
#dump 2 all movie 100 tmp.movie.x.mpg type type &
# adiam 0.2 bond type 0.1 zoom 1.6
#dump_modify 2 pad 5
run 5000

34
examples/replicate/in.replicate.bond.x.noloop Normal file
View File

@ -0,0 +1,34 @@
# test of replicating system with periodic bonds in x
dimension 2
atom_style molecular
read_data data.bond.x.noloop
replicate 3 3 1
#replicate 3 3 1 bond/periodic
mass 1 1.0
velocity all create 0.001 87287 loop geom
pair_style lj/cut 2.5
pair_coeff 1 1 1.0 1.0
bond_style harmonic
bond_coeff 1 50.0 1.0
special_bonds fene
fix 1 all nve
write_data tmp.data.x.non
dump 1 all image 100 tmp.image.x.non.*.ppm type type &
adiam 0.2 bond type 0.1 zoom 1.6
dump_modify 1 pad 5
#dump 2 all movie 100 tmp.movie.x.non.mpg type type &
# adiam 0.2 bond type 0.1 zoom 1.6
#dump_modify 2 pad 5
run 5000

34
examples/replicate/in.replicate.bond.x.y Normal file
View File

@ -0,0 +1,34 @@
# test of replicating system with periodic bonds in both x and y
dimension 2
atom_style molecular
read_data data.bond.x.y
#replicate 3 3 1
replicate 3 3 1 bond/periodic
mass 1 1.0
velocity all create 0.02 87287 loop geom
pair_style lj/cut 2.5
pair_coeff 1 1 1.0 1.0
bond_style harmonic
bond_coeff 1 50.0 1.0
special_bonds fene
fix 1 all nve
write_data tmp.data.x.y
dump 1 all image 100 tmp.image.x.y.*.ppm type type &
adiam 0.2 bond type 0.1 zoom 1.6
dump_modify 1 pad 5
#dump 2 all movie 100 tmp.movie.x.y.mpg type type &
# adiam 0.2 bond type 0.1 zoom 1.6
#dump_modify 2 pad 5
run 5000

34
examples/replicate/in.replicate.bond.xy Normal file
View File

@ -0,0 +1,34 @@
# test of replicating system with periodic bonds in xy diagonal direction
dimension 2
atom_style molecular
read_data data.bond.xy
#replicate 3 3 1
replicate 3 3 1 bond/periodic
mass 1 1.0
velocity all create 0.02 87287 loop geom
pair_style lj/cut 2.5
pair_coeff 1 1 1.0 1.5
bond_style harmonic
bond_coeff 1 50.0 1.414
special_bonds fene
fix 1 all nve
write_data tmp.data.xy
dump 1 all image 100 tmp.image.xy.*.ppm type type &
adiam 0.2 bond type 0.1 zoom 1.6
dump_modify 1 pad 5
#dump 2 all movie 100 tmp.movie.xy.mpg type type &
# adiam 0.2 bond type 0.1 zoom 1.6
#dump_modify 2 pad 5
run 5000

32
examples/replicate/in.replicate.cnt Normal file
View File

@ -0,0 +1,32 @@
# three orthogonal periodic CNTs
# demo for replicating triply looped system
# infinite loops in x, y, z
# includes bonded interactions across box corners
# includes bonds, angles, dihedrals, impropers (class2)
units real
boundary p p p
atom_style full
pair_style lj/class2 10
angle_style class2
bond_style class2
dihedral_style class2
improper_style class2
read_data three_periodic_CNTs.data.gz
replicate 2 2 2 bond/periodic
fix 1 all nve
run 100
# write_restart replicate.restart
# write_data replicate.data

125
examples/replicate/log.6May24.replicate.bond.x.g++.1 Normal file
View File

@ -0,0 +1,125 @@
LAMMPS (17 Apr 2024)
# test of replicating system with periodic bonds in x
dimension 2
atom_style molecular
read_data data.bond.x
Reading data file ...
orthogonal box = (0 0 -0.5) to (3 1 0.5)
1 by 1 by 1 MPI processor grid
reading atoms ...
3 atoms
scanning bonds ...
1 = max bonds/atom
orthogonal box = (0 0 -0.5) to (3 1 0.5)
1 by 1 by 1 MPI processor grid
reading bonds ...
3 bonds
Finding 1-2 1-3 1-4 neighbors ...
special bond factors lj: 0 0 0
special bond factors coul: 0 0 0
2 = max # of 1-2 neighbors
2 = max # of 1-3 neighbors
4 = max # of 1-4 neighbors
2 = max # of special neighbors
special bonds CPU = 0.000 seconds
read_data CPU = 0.004 seconds
#replicate 3 3 1
replicate 3 3 1 bond/periodic
Replication is creating a 3x3x1 = 9 times larger system...
orthogonal box = (0 0 -0.5) to (9 3 0.5)
1 by 1 by 1 MPI processor grid
bounding box image = (0 0 0) to (0 0 0)
bounding box extra memory = 0.00 MB
average # of replicas added to proc = 9.00 out of 9 (100.00%)
27 atoms
27 bonds
Finding 1-2 1-3 1-4 neighbors ...
special bond factors lj: 0 0 0
special bond factors coul: 0 0 0
2 = max # of 1-2 neighbors
2 = max # of 1-3 neighbors
4 = max # of 1-4 neighbors
6 = max # of special neighbors
special bonds CPU = 0.000 seconds
replicate CPU = 0.001 seconds
mass 1 1.0
velocity all create 0.02 87287 loop geom
pair_style lj/cut 2.5
pair_coeff 1 1 1.0 1.0
bond_style harmonic
bond_coeff 1 50.0 1.0
special_bonds fene
Finding 1-2 1-3 1-4 neighbors ...
special bond factors lj: 0 1 1
special bond factors coul: 0 1 1
2 = max # of 1-2 neighbors
6 = max # of special neighbors
special bonds CPU = 0.000 seconds
fix 1 all nve
write_data tmp.data.x
System init for write_data ...
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
update: every = 1 steps, delay = 0 steps, check = yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 2.8
ghost atom cutoff = 2.8
binsize = 1.4, bins = 7 3 1
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair lj/cut, perpetual
attributes: half, newton on
pair build: half/bin/newton
stencil: half/bin/2d
bin: standard
dump 1 all image 100 tmp.image.x.*.ppm type type adiam 0.2 bond type 0.1 zoom 1.6
dump_modify 1 pad 5
#dump 2 all movie 100 tmp.movie.x.mpg type type # adiam 0.2 bond type 0.1 zoom 1.6
#dump_modify 2 pad 5
run 5000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
WARNING: Inconsistent image flags (../domain.cpp:1051)
Per MPI rank memory allocation (min/avg/max) = 6.302 | 6.302 | 6.302 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0.02 -1.1250229 0 -1.1057636 9.028122
5000 0.54111971 -1.9054641 0.29066874 -1.0937172 3.4346743
Loop time of 0.0764878 on 1 procs for 5000 steps with 27 atoms
Performance: 28239805.842 tau/day, 65369.921 timesteps/s, 1.765 Matom-step/s
66.5% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.0048837 | 0.0048837 | 0.0048837 | 0.0 | 6.38
Bond | 0.00065879 | 0.00065879 | 0.00065879 | 0.0 | 0.86
Neigh | 0.0019897 | 0.0019897 | 0.0019897 | 0.0 | 2.60
Comm | 0.0012815 | 0.0012815 | 0.0012815 | 0.0 | 1.68
Output | 0.066351 | 0.066351 | 0.066351 | 0.0 | 86.75
Modify | 0.00069789 | 0.00069789 | 0.00069789 | 0.0 | 0.91
Other | | 0.0006247 | | | 0.82
Nlocal: 27 ave 27 max 27 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 108 ave 108 max 108 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 284 ave 284 max 284 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 284
Ave neighs/atom = 10.518519
Ave special neighs/atom = 2
Neighbor list builds = 287
Dangerous builds = 0
Total wall time: 0:00:00

126
examples/replicate/log.6May24.replicate.bond.x.g++.4 Normal file
View File

@ -0,0 +1,126 @@
LAMMPS (17 Apr 2024)
WARNING: Using I/O redirection is unreliable with parallel runs. Better to use the -in switch to read input files. (../lammps.cpp:551)
# test of replicating system with periodic bonds in x
dimension 2
atom_style molecular
read_data data.bond.x
Reading data file ...
orthogonal box = (0 0 -0.5) to (3 1 0.5)
4 by 1 by 1 MPI processor grid
reading atoms ...
3 atoms
scanning bonds ...
1 = max bonds/atom
orthogonal box = (0 0 -0.5) to (3 1 0.5)
4 by 1 by 1 MPI processor grid
reading bonds ...
3 bonds
Finding 1-2 1-3 1-4 neighbors ...
special bond factors lj: 0 0 0
special bond factors coul: 0 0 0
2 = max # of 1-2 neighbors
2 = max # of 1-3 neighbors
4 = max # of 1-4 neighbors
2 = max # of special neighbors
special bonds CPU = 0.000 seconds
read_data CPU = 0.003 seconds
#replicate 3 3 1
replicate 3 3 1 bond/periodic
Replication is creating a 3x3x1 = 9 times larger system...
orthogonal box = (0 0 -0.5) to (9 3 0.5)
4 by 1 by 1 MPI processor grid
bounding box image = (0 0 0) to (0 0 0)
bounding box extra memory = 0.00 MB
average # of replicas added to proc = 5.25 out of 9 (58.33%)
27 atoms
27 bonds
Finding 1-2 1-3 1-4 neighbors ...
special bond factors lj: 0 0 0
special bond factors coul: 0 0 0
2 = max # of 1-2 neighbors
2 = max # of 1-3 neighbors
4 = max # of 1-4 neighbors
6 = max # of special neighbors
special bonds CPU = 0.000 seconds
replicate CPU = 0.002 seconds
mass 1 1.0
velocity all create 0.02 87287 loop geom
pair_style lj/cut 2.5
pair_coeff 1 1 1.0 1.0
bond_style harmonic
bond_coeff 1 50.0 1.0
special_bonds fene
Finding 1-2 1-3 1-4 neighbors ...
special bond factors lj: 0 1 1
special bond factors coul: 0 1 1
2 = max # of 1-2 neighbors
6 = max # of special neighbors
special bonds CPU = 0.000 seconds
fix 1 all nve
write_data tmp.data.x
System init for write_data ...
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
update: every = 1 steps, delay = 0 steps, check = yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 2.8
ghost atom cutoff = 2.8
binsize = 1.4, bins = 7 3 1
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair lj/cut, perpetual
attributes: half, newton on
pair build: half/bin/newton
stencil: half/bin/2d
bin: standard
dump 1 all image 100 tmp.image.x.*.ppm type type adiam 0.2 bond type 0.1 zoom 1.6
dump_modify 1 pad 5
#dump 2 all movie 100 tmp.movie.x.mpg type type # adiam 0.2 bond type 0.1 zoom 1.6
#dump_modify 2 pad 5
run 5000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
WARNING: Inconsistent image flags (../domain.cpp:1051)
Per MPI rank memory allocation (min/avg/max) = 6.309 | 6.309 | 6.309 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0.02 -1.1250229 0 -1.1057636 9.028122
5000 0.50911963 -1.7968226 0.21209852 -1.0944607 4.1676488
Loop time of 0.21682 on 4 procs for 5000 steps with 27 atoms
Performance: 9962160.612 tau/day, 23060.557 timesteps/s, 622.635 katom-step/s
93.9% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.001787 | 0.0021247 | 0.0028772 | 1.0 | 0.98
Bond | 0.00039682 | 0.00045617 | 0.00059887 | 0.0 | 0.21
Neigh | 0.0013626 | 0.0014006 | 0.0014798 | 0.1 | 0.65
Comm | 0.017009 | 0.01791 | 0.018656 | 0.5 | 8.26
Output | 0.06892 | 0.12188 | 0.18918 | 13.7 | 56.21
Modify | 0.00060336 | 0.00072159 | 0.00088047 | 0.0 | 0.33
Other | | 0.07233 | | | 33.36
Nlocal: 6.75 ave 7 max 6 min
Histogram: 1 0 0 0 0 0 0 0 0 3
Nghost: 64.5 ave 65 max 63 min
Histogram: 1 0 0 0 0 0 0 0 0 3
Neighs: 70.25 ave 77 max 60 min
Histogram: 1 0 0 0 0 1 0 0 1 1
Total # of neighbors = 281
Ave neighs/atom = 10.407407
Ave special neighs/atom = 2
Neighbor list builds = 287
Dangerous builds = 0
Total wall time: 0:00:00

121
examples/replicate/log.6May24.replicate.bond.x.noloop.g++.1 Normal file
View File

@ -0,0 +1,121 @@
LAMMPS (17 Apr 2024)
# test of replicating system with periodic bonds in x
dimension 2
atom_style molecular
read_data data.bond.x.non
Reading data file ...
orthogonal box = (0 0 -0.5) to (3 1 0.5)
1 by 1 by 1 MPI processor grid
reading atoms ...
3 atoms
scanning bonds ...
1 = max bonds/atom
orthogonal box = (0 0 -0.5) to (3 1 0.5)
1 by 1 by 1 MPI processor grid
reading bonds ...
2 bonds
Finding 1-2 1-3 1-4 neighbors ...
special bond factors lj: 0 0 0
special bond factors coul: 0 0 0
2 = max # of 1-2 neighbors
1 = max # of 1-3 neighbors
1 = max # of 1-4 neighbors
2 = max # of special neighbors
special bonds CPU = 0.000 seconds
read_data CPU = 0.004 seconds
replicate 3 3 1
Replication is creating a 3x3x1 = 9 times larger system...
orthogonal box = (0 0 -0.5) to (9 3 0.5)
1 by 1 by 1 MPI processor grid
27 atoms
18 bonds
Finding 1-2 1-3 1-4 neighbors ...
special bond factors lj: 0 0 0
special bond factors coul: 0 0 0
2 = max # of 1-2 neighbors
1 = max # of 1-3 neighbors
1 = max # of 1-4 neighbors
2 = max # of special neighbors
special bonds CPU = 0.000 seconds
replicate CPU = 0.001 seconds
#replicate 3 3 1 bond/periodic
mass 1 1.0
velocity all create 0.001 87287 loop geom
pair_style lj/cut 2.5
pair_coeff 1 1 1.0 1.0
bond_style harmonic
bond_coeff 1 50.0 1.0
special_bonds fene
Finding 1-2 1-3 1-4 neighbors ...
special bond factors lj: 0 1 1
special bond factors coul: 0 1 1
2 = max # of 1-2 neighbors
2 = max # of special neighbors
special bonds CPU = 0.000 seconds
fix 1 all nve
write_data tmp.data.x.non
System init for write_data ...
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
update: every = 1 steps, delay = 0 steps, check = yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 2.8
ghost atom cutoff = 2.8
binsize = 1.4, bins = 7 3 1
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair lj/cut, perpetual
attributes: half, newton on
pair build: half/bin/newton
stencil: half/bin/2d
bin: standard
dump 1 all image 100 tmp.image.x.non.*.ppm type type adiam 0.2 bond type 0.1 zoom 1.6
dump_modify 1 pad 5
#dump 2 all movie 100 tmp.movie.x.non.mpg type type # adiam 0.2 bond type 0.1 zoom 1.6
#dump_modify 2 pad 5
run 5000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Per MPI rank memory allocation (min/avg/max) = 6.052 | 6.052 | 6.052 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0.001 -1.1250229 0 -1.1240599 13.009826
5000 0.62003692 -2.0147214 0.30861545 -1.1090334 8.0279226
Loop time of 0.0734456 on 1 procs for 5000 steps with 27 atoms
Performance: 29409520.548 tau/day, 68077.594 timesteps/s, 1.838 Matom-step/s
94.4% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.0051444 | 0.0051444 | 0.0051444 | 0.0 | 7.00
Bond | 0.00048789 | 0.00048789 | 0.00048789 | 0.0 | 0.66
Neigh | 0.0019333 | 0.0019333 | 0.0019333 | 0.0 | 2.63
Comm | 0.001332 | 0.001332 | 0.001332 | 0.0 | 1.81
Output | 0.063139 | 0.063139 | 0.063139 | 0.0 | 85.97
Modify | 0.00077014 | 0.00077014 | 0.00077014 | 0.0 | 1.05
Other | | 0.0006387 | | | 0.87
Nlocal: 27 ave 27 max 27 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 101 ave 101 max 101 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 288 ave 288 max 288 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 288
Ave neighs/atom = 10.666667
Ave special neighs/atom = 1.3333333
Neighbor list builds = 322
Dangerous builds = 0
Total wall time: 0:00:00

122
examples/replicate/log.6May24.replicate.bond.x.noloop.g++.4 Normal file
View File

@ -0,0 +1,122 @@
LAMMPS (17 Apr 2024)
WARNING: Using I/O redirection is unreliable with parallel runs. Better to use the -in switch to read input files. (../lammps.cpp:551)
# test of replicating system with periodic bonds in x
dimension 2
atom_style molecular
read_data data.bond.x.non
Reading data file ...
orthogonal box = (0 0 -0.5) to (3 1 0.5)
4 by 1 by 1 MPI processor grid
reading atoms ...
3 atoms
scanning bonds ...
1 = max bonds/atom
orthogonal box = (0 0 -0.5) to (3 1 0.5)
4 by 1 by 1 MPI processor grid
reading bonds ...
2 bonds
Finding 1-2 1-3 1-4 neighbors ...
special bond factors lj: 0 0 0
special bond factors coul: 0 0 0
2 = max # of 1-2 neighbors
1 = max # of 1-3 neighbors
1 = max # of 1-4 neighbors
2 = max # of special neighbors
special bonds CPU = 0.000 seconds
read_data CPU = 0.004 seconds
replicate 3 3 1
Replication is creating a 3x3x1 = 9 times larger system...
orthogonal box = (0 0 -0.5) to (9 3 0.5)
4 by 1 by 1 MPI processor grid
27 atoms
18 bonds
Finding 1-2 1-3 1-4 neighbors ...
special bond factors lj: 0 0 0
special bond factors coul: 0 0 0
2 = max # of 1-2 neighbors
1 = max # of 1-3 neighbors
1 = max # of 1-4 neighbors
2 = max # of special neighbors
special bonds CPU = 0.000 seconds
replicate CPU = 0.002 seconds
#replicate 3 3 1 bond/periodic
mass 1 1.0
velocity all create 0.001 87287 loop geom
pair_style lj/cut 2.5
pair_coeff 1 1 1.0 1.0
bond_style harmonic
bond_coeff 1 50.0 1.0
special_bonds fene
Finding 1-2 1-3 1-4 neighbors ...
special bond factors lj: 0 1 1
special bond factors coul: 0 1 1
2 = max # of 1-2 neighbors
2 = max # of special neighbors
special bonds CPU = 0.000 seconds
fix 1 all nve
write_data tmp.data.x.non
System init for write_data ...
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
update: every = 1 steps, delay = 0 steps, check = yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 2.8
ghost atom cutoff = 2.8
binsize = 1.4, bins = 7 3 1
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair lj/cut, perpetual
attributes: half, newton on
pair build: half/bin/newton
stencil: half/bin/2d
bin: standard
dump 1 all image 100 tmp.image.x.non.*.ppm type type adiam 0.2 bond type 0.1 zoom 1.6
dump_modify 1 pad 5
#dump 2 all movie 100 tmp.movie.x.non.mpg type type # adiam 0.2 bond type 0.1 zoom 1.6
#dump_modify 2 pad 5
run 5000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Per MPI rank memory allocation (min/avg/max) = 6.059 | 6.059 | 6.059 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0.001 -1.1250229 0 -1.1240599 13.009826
5000 0.74931971 -2.233724 0.40158766 -1.1105692 5.6354701
Loop time of 0.197835 on 4 procs for 5000 steps with 27 atoms
Performance: 10918214.594 tau/day, 25273.645 timesteps/s, 682.388 katom-step/s
88.8% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.0018771 | 0.0021131 | 0.0027188 | 0.8 | 1.07
Bond | 0.00032659 | 0.00038248 | 0.00049555 | 0.0 | 0.19
Neigh | 0.001385 | 0.0014211 | 0.0014704 | 0.1 | 0.72
Comm | 0.017163 | 0.017405 | 0.017805 | 0.2 | 8.80
Output | 0.070971 | 0.11052 | 0.17112 | 12.1 | 55.87
Modify | 0.00058993 | 0.00067708 | 0.00075608 | 0.0 | 0.34
Other | | 0.06532 | | | 33.02
Nlocal: 6.75 ave 7 max 6 min
Histogram: 1 0 0 0 0 0 0 0 0 3
Nghost: 59.75 ave 60 max 59 min
Histogram: 1 0 0 0 0 0 0 0 0 3
Neighs: 72 ave 79 max 63 min
Histogram: 1 0 0 0 0 0 2 0 0 1
Total # of neighbors = 288
Ave neighs/atom = 10.666667
Ave special neighs/atom = 1.3333333
Neighbor list builds = 323
Dangerous builds = 0
Total wall time: 0:00:00

125
examples/replicate/log.6May24.replicate.bond.x.y.g++.1 Normal file
View File

@ -0,0 +1,125 @@
LAMMPS (17 Apr 2024)
# test of replicating system with periodic bonds in both x and y
dimension 2
atom_style molecular
read_data data.bond.x.y
Reading data file ...
orthogonal box = (0 0 -0.5) to (3 3 0.5)
1 by 1 by 1 MPI processor grid
reading atoms ...
9 atoms
scanning bonds ...
2 = max bonds/atom
orthogonal box = (0 0 -0.5) to (3 3 0.5)
1 by 1 by 1 MPI processor grid
reading bonds ...
18 bonds
Finding 1-2 1-3 1-4 neighbors ...
special bond factors lj: 0 0 0
special bond factors coul: 0 0 0
4 = max # of 1-2 neighbors
12 = max # of 1-3 neighbors
48 = max # of 1-4 neighbors
8 = max # of special neighbors
special bonds CPU = 0.000 seconds
read_data CPU = 0.004 seconds
#replicate 3 3 1
replicate 3 3 1 bond/periodic
Replication is creating a 3x3x1 = 9 times larger system...
orthogonal box = (0 0 -0.5) to (9 9 0.5)
1 by 1 by 1 MPI processor grid
bounding box image = (0 0 0) to (0 0 0)
bounding box extra memory = 0.00 MB
average # of replicas added to proc = 9.00 out of 9 (100.00%)
81 atoms
162 bonds
Finding 1-2 1-3 1-4 neighbors ...
special bond factors lj: 0 0 0
special bond factors coul: 0 0 0
4 = max # of 1-2 neighbors
12 = max # of 1-3 neighbors
48 = max # of 1-4 neighbors
24 = max # of special neighbors
special bonds CPU = 0.000 seconds
replicate CPU = 0.001 seconds
mass 1 1.0
velocity all create 0.02 87287 loop geom
pair_style lj/cut 2.5
pair_coeff 1 1 1.0 1.0
bond_style harmonic
bond_coeff 1 50.0 1.0
special_bonds fene
Finding 1-2 1-3 1-4 neighbors ...
special bond factors lj: 0 1 1
special bond factors coul: 0 1 1
4 = max # of 1-2 neighbors
24 = max # of special neighbors
special bonds CPU = 0.000 seconds
fix 1 all nve
write_data tmp.data.x.y
System init for write_data ...
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
update: every = 1 steps, delay = 0 steps, check = yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 2.8
ghost atom cutoff = 2.8
binsize = 1.4, bins = 7 7 1
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair lj/cut, perpetual
attributes: half, newton on
pair build: half/bin/newton
stencil: half/bin/2d
bin: standard
dump 1 all image 100 tmp.image.x.y.*.ppm type type adiam 0.2 bond type 0.1 zoom 1.6
dump_modify 1 pad 5
#dump 2 all movie 100 tmp.movie.x.y.mpg type type # adiam 0.2 bond type 0.1 zoom 1.6
#dump_modify 2 pad 5
run 5000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
WARNING: Inconsistent image flags (../domain.cpp:1051)
Per MPI rank memory allocation (min/avg/max) = 7.555 | 7.555 | 7.555 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0.02 -1.1250229 0 -1.1052698 -2.9713842
5000 0.046175679 -1.2280388 0.080003864 -1.1024293 -4.1097897
Loop time of 0.212344 on 1 procs for 5000 steps with 81 atoms
Performance: 10172161.526 tau/day, 23546.670 timesteps/s, 1.907 Matom-step/s
93.0% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.01283 | 0.01283 | 0.01283 | 0.0 | 6.04
Bond | 0.0032785 | 0.0032785 | 0.0032785 | 0.0 | 1.54
Neigh | 0.0018379 | 0.0018379 | 0.0018379 | 0.0 | 0.87
Comm | 0.0016247 | 0.0016247 | 0.0016247 | 0.0 | 0.77
Output | 0.18991 | 0.18991 | 0.18991 | 0.0 | 89.44
Modify | 0.0018198 | 0.0018198 | 0.0018198 | 0.0 | 0.86
Other | | 0.001039 | | | 0.49
Nlocal: 81 ave 81 max 81 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 144 ave 144 max 144 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 714 ave 714 max 714 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 714
Ave neighs/atom = 8.8148148
Ave special neighs/atom = 4
Neighbor list builds = 72
Dangerous builds = 0
Total wall time: 0:00:00

126
examples/replicate/log.6May24.replicate.bond.x.y.g++.4 Normal file
View File

@ -0,0 +1,126 @@
LAMMPS (17 Apr 2024)
WARNING: Using I/O redirection is unreliable with parallel runs. Better to use the -in switch to read input files. (../lammps.cpp:551)
# test of replicating system with periodic bonds in both x and y
dimension 2
atom_style molecular
read_data data.bond.x.y
Reading data file ...
orthogonal box = (0 0 -0.5) to (3 3 0.5)
2 by 2 by 1 MPI processor grid
reading atoms ...
9 atoms
scanning bonds ...
2 = max bonds/atom
orthogonal box = (0 0 -0.5) to (3 3 0.5)
2 by 2 by 1 MPI processor grid
reading bonds ...
18 bonds
Finding 1-2 1-3 1-4 neighbors ...
special bond factors lj: 0 0 0
special bond factors coul: 0 0 0
4 = max # of 1-2 neighbors
12 = max # of 1-3 neighbors
48 = max # of 1-4 neighbors
8 = max # of special neighbors
special bonds CPU = 0.000 seconds
read_data CPU = 0.003 seconds
#replicate 3 3 1
replicate 3 3 1 bond/periodic
Replication is creating a 3x3x1 = 9 times larger system...
orthogonal box = (0 0 -0.5) to (9 9 0.5)
2 by 2 by 1 MPI processor grid
bounding box image = (0 0 0) to (0 0 0)
bounding box extra memory = 0.00 MB
average # of replicas added to proc = 6.25 out of 9 (69.44%)
81 atoms
162 bonds
Finding 1-2 1-3 1-4 neighbors ...
special bond factors lj: 0 0 0
special bond factors coul: 0 0 0
4 = max # of 1-2 neighbors
12 = max # of 1-3 neighbors
48 = max # of 1-4 neighbors
24 = max # of special neighbors
special bonds CPU = 0.000 seconds
replicate CPU = 0.001 seconds
mass 1 1.0
velocity all create 0.02 87287 loop geom
pair_style lj/cut 2.5
pair_coeff 1 1 1.0 1.0
bond_style harmonic
bond_coeff 1 50.0 1.0
special_bonds fene
Finding 1-2 1-3 1-4 neighbors ...
special bond factors lj: 0 1 1
special bond factors coul: 0 1 1
4 = max # of 1-2 neighbors
24 = max # of special neighbors
special bonds CPU = 0.000 seconds
fix 1 all nve
write_data tmp.data.x.y
System init for write_data ...
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
update: every = 1 steps, delay = 0 steps, check = yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 2.8
ghost atom cutoff = 2.8
binsize = 1.4, bins = 7 7 1
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair lj/cut, perpetual
attributes: half, newton on
pair build: half/bin/newton
stencil: half/bin/2d
bin: standard
dump 1 all image 100 tmp.image.x.y.*.ppm type type adiam 0.2 bond type 0.1 zoom 1.6
dump_modify 1 pad 5
#dump 2 all movie 100 tmp.movie.x.y.mpg type type # adiam 0.2 bond type 0.1 zoom 1.6
#dump_modify 2 pad 5
run 5000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
WARNING: Inconsistent image flags (../domain.cpp:1051)
Per MPI rank memory allocation (min/avg/max) = 7.552 | 7.552 | 7.552 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0.02 -1.1250229 0 -1.1052698 -2.9713842
5000 0.046175679 -1.2280388 0.080003864 -1.1024293 -4.1097897
Loop time of 0.273847 on 4 procs for 5000 steps with 81 atoms
Performance: 7887622.810 tau/day, 18258.386 timesteps/s, 1.479 Matom-step/s
92.4% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.0039465 | 0.0042593 | 0.0046129 | 0.4 | 1.56
Bond | 0.0011489 | 0.001207 | 0.0012757 | 0.2 | 0.44
Neigh | 0.00079819 | 0.0008044 | 0.00081324 | 0.0 | 0.29
Comm | 0.024107 | 0.024703 | 0.025269 | 0.3 | 9.02
Output | 0.14406 | 0.18123 | 0.23779 | 8.7 | 66.18
Modify | 0.00089401 | 0.00095321 | 0.0010422 | 0.0 | 0.35
Other | | 0.06069 | | | 22.16
Nlocal: 20.25 ave 22 max 19 min
Histogram: 2 0 0 0 0 0 1 0 0 1
Nghost: 81.5 ave 82 max 80 min
Histogram: 1 0 0 0 0 0 0 0 0 3
Neighs: 178.5 ave 195 max 165 min
Histogram: 2 0 0 0 0 0 0 1 0 1
Total # of neighbors = 714
Ave neighs/atom = 8.8148148
Ave special neighs/atom = 4
Neighbor list builds = 72
Dangerous builds = 0
Total wall time: 0:00:00

125
examples/replicate/log.6May24.replicate.bond.xy.g++.1 Normal file
View File

@ -0,0 +1,125 @@
LAMMPS (17 Apr 2024)
# test of replicating system with periodic bonds in xy diagonal direction
dimension 2
atom_style molecular
read_data data.bond.xy
Reading data file ...
orthogonal box = (0 0 -0.5) to (3 3 0.5)
1 by 1 by 1 MPI processor grid
reading atoms ...
3 atoms
scanning bonds ...
1 = max bonds/atom
orthogonal box = (0 0 -0.5) to (3 3 0.5)
1 by 1 by 1 MPI processor grid
reading bonds ...
3 bonds
Finding 1-2 1-3 1-4 neighbors ...
special bond factors lj: 0 0 0
special bond factors coul: 0 0 0
2 = max # of 1-2 neighbors
2 = max # of 1-3 neighbors
4 = max # of 1-4 neighbors
2 = max # of special neighbors
special bonds CPU = 0.000 seconds
read_data CPU = 0.004 seconds
#replicate 3 3 1
replicate 3 3 1 bond/periodic
Replication is creating a 3x3x1 = 9 times larger system...
orthogonal box = (0 0 -0.5) to (9 9 0.5)
1 by 1 by 1 MPI processor grid
bounding box image = (0 0 0) to (0 0 0)
bounding box extra memory = 0.00 MB
average # of replicas added to proc = 9.00 out of 9 (100.00%)
27 atoms
27 bonds
Finding 1-2 1-3 1-4 neighbors ...
special bond factors lj: 0 0 0
special bond factors coul: 0 0 0
2 = max # of 1-2 neighbors
2 = max # of 1-3 neighbors
4 = max # of 1-4 neighbors
6 = max # of special neighbors
special bonds CPU = 0.000 seconds
replicate CPU = 0.001 seconds
mass 1 1.0
velocity all create 0.02 87287 loop geom
pair_style lj/cut 2.5
pair_coeff 1 1 1.0 1.5
bond_style harmonic
bond_coeff 1 50.0 1.414
special_bonds fene
Finding 1-2 1-3 1-4 neighbors ...
special bond factors lj: 0 1 1
special bond factors coul: 0 1 1
2 = max # of 1-2 neighbors
6 = max # of special neighbors
special bonds CPU = 0.000 seconds
fix 1 all nve
write_data tmp.data.xy
System init for write_data ...
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
update: every = 1 steps, delay = 0 steps, check = yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 2.8
ghost atom cutoff = 2.8
binsize = 1.4, bins = 7 7 1
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair lj/cut, perpetual
attributes: half, newton on
pair build: half/bin/newton
stencil: half/bin/2d
bin: standard
dump 1 all image 100 tmp.image.xy.*.ppm type type adiam 0.2 bond type 0.1 zoom 1.6
dump_modify 1 pad 5
#dump 2 all movie 100 tmp.movie.xy.mpg type type # adiam 0.2 bond type 0.1 zoom 1.6
#dump_modify 2 pad 5
run 5000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
WARNING: Inconsistent image flags (../domain.cpp:1051)
Per MPI rank memory allocation (min/avg/max) = 6.302 | 6.302 | 6.302 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0.02 -0.66256987 2.2804444e-06 -0.64330834 -0.59475371
5000 0.43110862 -1.1484506 0.16888799 -0.56442095 -0.3683968
Loop time of 0.124095 on 1 procs for 5000 steps with 27 atoms
Performance: 17406010.885 tau/day, 40291.692 timesteps/s, 1.088 Matom-step/s
82.3% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.0013734 | 0.0013734 | 0.0013734 | 0.0 | 1.11
Bond | 0.00064058 | 0.00064058 | 0.00064058 | 0.0 | 0.52
Neigh | 0.00090424 | 0.00090424 | 0.00090424 | 0.0 | 0.73
Comm | 0.00081732 | 0.00081732 | 0.00081732 | 0.0 | 0.66
Output | 0.11905 | 0.11905 | 0.11905 | 0.0 | 95.93
Modify | 0.0007252 | 0.0007252 | 0.0007252 | 0.0 | 0.58
Other | | 0.0005888 | | | 0.47
Nlocal: 27 ave 27 max 27 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 45 ave 45 max 45 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 66 ave 66 max 66 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 66
Ave neighs/atom = 2.4444444
Ave special neighs/atom = 2
Neighbor list builds = 244
Dangerous builds = 0
Total wall time: 0:00:00

126
examples/replicate/log.6May24.replicate.bond.xy.g++.4 Normal file
View File

@ -0,0 +1,126 @@
LAMMPS (17 Apr 2024)
WARNING: Using I/O redirection is unreliable with parallel runs. Better to use the -in switch to read input files. (../lammps.cpp:551)
# test of replicating system with periodic bonds in xy diagonal direction
dimension 2
atom_style molecular
read_data data.bond.xy
Reading data file ...
orthogonal box = (0 0 -0.5) to (3 3 0.5)
2 by 2 by 1 MPI processor grid
reading atoms ...
3 atoms
scanning bonds ...
1 = max bonds/atom
orthogonal box = (0 0 -0.5) to (3 3 0.5)
2 by 2 by 1 MPI processor grid
reading bonds ...
3 bonds
Finding 1-2 1-3 1-4 neighbors ...
special bond factors lj: 0 0 0
special bond factors coul: 0 0 0
2 = max # of 1-2 neighbors
2 = max # of 1-3 neighbors
4 = max # of 1-4 neighbors
2 = max # of special neighbors
special bonds CPU = 0.000 seconds
read_data CPU = 0.003 seconds
#replicate 3 3 1
replicate 3 3 1 bond/periodic
Replication is creating a 3x3x1 = 9 times larger system...
orthogonal box = (0 0 -0.5) to (9 9 0.5)
2 by 2 by 1 MPI processor grid
bounding box image = (0 0 0) to (0 0 0)
bounding box extra memory = 0.00 MB
average # of replicas added to proc = 6.25 out of 9 (69.44%)
27 atoms
27 bonds
Finding 1-2 1-3 1-4 neighbors ...
special bond factors lj: 0 0 0
special bond factors coul: 0 0 0
2 = max # of 1-2 neighbors
2 = max # of 1-3 neighbors
4 = max # of 1-4 neighbors
6 = max # of special neighbors
special bonds CPU = 0.000 seconds
replicate CPU = 0.001 seconds
mass 1 1.0
velocity all create 0.02 87287 loop geom
pair_style lj/cut 2.5
pair_coeff 1 1 1.0 1.5
bond_style harmonic
bond_coeff 1 50.0 1.414
special_bonds fene
Finding 1-2 1-3 1-4 neighbors ...
special bond factors lj: 0 1 1
special bond factors coul: 0 1 1
2 = max # of 1-2 neighbors
6 = max # of special neighbors
special bonds CPU = 0.000 seconds
fix 1 all nve
write_data tmp.data.xy
System init for write_data ...
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
update: every = 1 steps, delay = 0 steps, check = yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 2.8
ghost atom cutoff = 2.8
binsize = 1.4, bins = 7 7 1
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair lj/cut, perpetual
attributes: half, newton on
pair build: half/bin/newton
stencil: half/bin/2d
bin: standard
dump 1 all image 100 tmp.image.xy.*.ppm type type adiam 0.2 bond type 0.1 zoom 1.6
dump_modify 1 pad 5
#dump 2 all movie 100 tmp.movie.xy.mpg type type # adiam 0.2 bond type 0.1 zoom 1.6
#dump_modify 2 pad 5
run 5000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
WARNING: Inconsistent image flags (../domain.cpp:1051)
Per MPI rank memory allocation (min/avg/max) = 6.301 | 6.301 | 6.301 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0.02 -0.66256988 2.2804444e-06 -0.64330834 -0.59475371
5000 0.43110877 -1.1484507 0.168888 -0.56442093 -0.36839692
Loop time of 0.286423 on 4 procs for 5000 steps with 27 atoms
Performance: 7541285.935 tau/day, 17456.680 timesteps/s, 471.330 katom-step/s
92.9% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.00054941 | 0.00084836 | 0.0013689 | 0.0 | 0.30
Bond | 0.00034068 | 0.00045816 | 0.00068461 | 0.0 | 0.16
Neigh | 0.00092076 | 0.00098494 | 0.0010463 | 0.0 | 0.34
Comm | 0.018151 | 0.018737 | 0.019531 | 0.4 | 6.54
Output | 0.13261 | 0.19363 | 0.2596 | 10.7 | 67.60
Modify | 0.00053153 | 0.00071381 | 0.0010268 | 0.0 | 0.25
Other | | 0.07105 | | | 24.81
Nlocal: 6.75 ave 9 max 5 min
Histogram: 2 0 0 0 0 0 0 1 0 1
Nghost: 26.25 ave 28 max 25 min
Histogram: 2 0 0 0 0 0 1 0 0 1
Neighs: 16.5 ave 23 max 10 min
Histogram: 1 1 0 0 0 0 0 0 1 1
Total # of neighbors = 66
Ave neighs/atom = 2.4444444
Ave special neighs/atom = 2
Neighbor list builds = 244
Dangerous builds = 0
Total wall time: 0:00:00

134
examples/replicate/log.6May24.replicate.cnt.g++.1 Normal file
View File

@ -0,0 +1,134 @@
LAMMPS (17 Apr 2024)
# three orthogonal periodic CNTs
# demo for replicating triply looped system
# infinite loops in x, y, z
# includes bonded interactions across box corners
# includes bonds, angles, dihedrals, impropers (class2)
units real
boundary p p p
atom_style full
pair_style lj/class2 10
angle_style class2
bond_style class2
dihedral_style class2
improper_style class2
read_data three_periodic_CNTs.data.gz
Reading data file ...
orthogonal box = (0 0 0) to (80.96 80.96 80.96)
1 by 1 by 1 MPI processor grid
reading atoms ...
3168 atoms
reading velocities ...
3168 velocities
scanning bonds ...
3 = max bonds/atom
scanning angles ...
3 = max angles/atom
scanning dihedrals ...
12 = max dihedrals/atom
scanning impropers ...
1 = max impropers/atom
orthogonal box = (0 0 0) to (80.96 80.96 80.96)
1 by 1 by 1 MPI processor grid
reading bonds ...
4752 bonds
reading angles ...
9504 angles
reading dihedrals ...
19008 dihedrals
reading impropers ...
3168 impropers
Finding 1-2 1-3 1-4 neighbors ...
special bond factors lj: 0 0 0
special bond factors coul: 0 0 0
3 = max # of 1-2 neighbors
6 = max # of 1-3 neighbors
18 = max # of 1-4 neighbors
18 = max # of special neighbors
special bonds CPU = 0.002 seconds
read_data CPU = 0.056 seconds
replicate 2 2 2 bond/periodic
Replication is creating a 2x2x2 = 8 times larger system...
orthogonal box = (0 0 0) to (161.92 161.92 161.92)
1 by 1 by 1 MPI processor grid
bounding box image = (0 0 0) to (0 0 0)
bounding box extra memory = 1.62 MB
average # of replicas added to proc = 8.00 out of 8 (100.00%)
25344 atoms
38016 bonds
76032 angles
152064 dihedrals
25344 impropers
Finding 1-2 1-3 1-4 neighbors ...
special bond factors lj: 0 0 0
special bond factors coul: 0 0 0
3 = max # of 1-2 neighbors
6 = max # of 1-3 neighbors
18 = max # of 1-4 neighbors
18 = max # of special neighbors
special bonds CPU = 0.012 seconds
replicate CPU = 0.027 seconds
fix 1 all nve
run 100
Generated 0 of 0 mixed pair_coeff terms from sixthpower/geometric mixing rule
Neighbor list info ...
update: every = 1 steps, delay = 0 steps, check = yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 12
ghost atom cutoff = 12
binsize = 6, bins = 27 27 27
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair lj/class2, perpetual
attributes: half, newton on
pair build: half/bin/newton
stencil: half/bin/3d
bin: standard
WARNING: Inconsistent image flags (../domain.cpp:1051)
Per MPI rank memory allocation (min/avg/max) = 51.87 | 51.87 | 51.87 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0 -14266.189 1466925.5 1452659.3 -29908.753
100 2155.9128 -17224.188 1306769.8 1452409 1985.2082
Loop time of 5.0155 on 1 procs for 100 steps with 25344 atoms
Performance: 1.723 ns/day, 13.932 hours/ns, 19.938 timesteps/s, 505.314 katom-step/s
100.0% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 1.6557 | 1.6557 | 1.6557 | 0.0 | 33.01
Bond | 3.2813 | 3.2813 | 3.2813 | 0.0 | 65.42
Neigh | 0.047025 | 0.047025 | 0.047025 | 0.0 | 0.94
Comm | 0.0085317 | 0.0085317 | 0.0085317 | 0.0 | 0.17
Output | 7.8551e-05 | 7.8551e-05 | 7.8551e-05 | 0.0 | 0.00
Modify | 0.014635 | 0.014635 | 0.014635 | 0.0 | 0.29
Other | | 0.008159 | | | 0.16
Nlocal: 25344 ave 25344 max 25344 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 22737 ave 22737 max 22737 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 2.89358e+06 ave 2.89358e+06 max 2.89358e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 2893576
Ave neighs/atom = 114.17203
Ave special neighs/atom = 18
Neighbor list builds = 1
Dangerous builds = 0
# write_restart replicate.restart
# write_data replicate.data
Total wall time: 0:00:05

135
examples/replicate/log.6May24.replicate.cnt.g++.4 Normal file
View File

@ -0,0 +1,135 @@
LAMMPS (17 Apr 2024)
WARNING: Using I/O redirection is unreliable with parallel runs. Better to use the -in switch to read input files. (../lammps.cpp:551)
# three orthogonal periodic CNTs
# demo for replicating triply looped system
# infinite loops in x, y, z
# includes bonded interactions across box corners
# includes bonds, angles, dihedrals, impropers (class2)
units real
boundary p p p
atom_style full
pair_style lj/class2 10
angle_style class2
bond_style class2
dihedral_style class2
improper_style class2
read_data three_periodic_CNTs.data.gz
Reading data file ...
orthogonal box = (0 0 0) to (80.96 80.96 80.96)
1 by 2 by 2 MPI processor grid
reading atoms ...
3168 atoms
reading velocities ...
3168 velocities
scanning bonds ...
3 = max bonds/atom
scanning angles ...
3 = max angles/atom
scanning dihedrals ...
12 = max dihedrals/atom
scanning impropers ...
1 = max impropers/atom
orthogonal box = (0 0 0) to (80.96 80.96 80.96)
1 by 2 by 2 MPI processor grid
reading bonds ...
4752 bonds
reading angles ...
9504 angles
reading dihedrals ...
19008 dihedrals
reading impropers ...
3168 impropers
Finding 1-2 1-3 1-4 neighbors ...
special bond factors lj: 0 0 0
special bond factors coul: 0 0 0
3 = max # of 1-2 neighbors
6 = max # of 1-3 neighbors
18 = max # of 1-4 neighbors
18 = max # of special neighbors
special bonds CPU = 0.001 seconds
read_data CPU = 0.064 seconds
replicate 2 2 2 bond/periodic
Replication is creating a 2x2x2 = 8 times larger system...
orthogonal box = (0 0 0) to (161.92 161.92 161.92)
1 by 2 by 2 MPI processor grid
bounding box image = (0 0 0) to (0 0 0)
bounding box extra memory = 1.62 MB
average # of replicas added to proc = 4.50 out of 8 (56.25%)
25344 atoms
38016 bonds
76032 angles
152064 dihedrals
25344 impropers
Finding 1-2 1-3 1-4 neighbors ...
special bond factors lj: 0 0 0
special bond factors coul: 0 0 0
3 = max # of 1-2 neighbors
6 = max # of 1-3 neighbors
18 = max # of 1-4 neighbors
18 = max # of special neighbors
special bonds CPU = 0.004 seconds
replicate CPU = 0.012 seconds
fix 1 all nve
run 100
Generated 0 of 0 mixed pair_coeff terms from sixthpower/geometric mixing rule
Neighbor list info ...
update: every = 1 steps, delay = 0 steps, check = yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 12
ghost atom cutoff = 12
binsize = 6, bins = 27 27 27
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair lj/class2, perpetual
attributes: half, newton on
pair build: half/bin/newton
stencil: half/bin/3d
bin: standard
WARNING: Inconsistent image flags (../domain.cpp:1051)
Per MPI rank memory allocation (min/avg/max) = 28.69 | 28.69 | 28.69 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0 -14266.189 1466925.5 1452659.3 -29908.753
100 2155.9128 -17224.188 1306769.8 1452409 1985.2082
Loop time of 1.3667 on 4 procs for 100 steps with 25344 atoms
Performance: 6.322 ns/day, 3.796 hours/ns, 73.169 timesteps/s, 1.854 Matom-step/s
99.8% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.43424 | 0.43539 | 0.43741 | 0.2 | 31.86
Bond | 0.88613 | 0.89013 | 0.90094 | 0.7 | 65.13
Neigh | 0.013198 | 0.013199 | 0.013201 | 0.0 | 0.97
Comm | 0.010742 | 0.020522 | 0.02546 | 4.1 | 1.50
Output | 3.2788e-05 | 3.6302e-05 | 4.4556e-05 | 0.0 | 0.00
Modify | 0.0042029 | 0.0042366 | 0.004267 | 0.0 | 0.31
Other | | 0.003188 | | | 0.23
Nlocal: 6336 ave 6336 max 6336 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost: 10558 ave 10558 max 10558 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Neighs: 723394 ave 723394 max 723394 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Total # of neighbors = 2893576
Ave neighs/atom = 114.17203
Ave special neighs/atom = 18
Neighbor list builds = 1
Dangerous builds = 0
# write_restart replicate.restart
# write_data replicate.data
Total wall time: 0:00:01

BIN
examples/replicate/three_periodic_CNTs.data.gz Normal file
View File

Binary file not shown.

42
fortran/lammps.f90
View File

@ -113,6 +113,9 @@ MODULE LIBLAMMPS
PROCEDURE :: get_mpi_comm => lmp_get_mpi_comm PROCEDURE :: get_mpi_comm => lmp_get_mpi_comm
PROCEDURE :: extract_setting => lmp_extract_setting PROCEDURE :: extract_setting => lmp_extract_setting
PROCEDURE :: extract_global => lmp_extract_global PROCEDURE :: extract_global => lmp_extract_global
PROCEDURE, PRIVATE :: lmp_map_atom_int
PROCEDURE, PRIVATE :: lmp_map_atom_big
GENERIC :: map_atom => lmp_map_atom_int, lmp_map_atom_big
PROCEDURE :: extract_atom => lmp_extract_atom PROCEDURE :: extract_atom => lmp_extract_atom
PROCEDURE :: extract_compute => lmp_extract_compute PROCEDURE :: extract_compute => lmp_extract_compute
PROCEDURE :: extract_fix => lmp_extract_fix PROCEDURE :: extract_fix => lmp_extract_fix
@ -508,6 +511,13 @@ MODULE LIBLAMMPS
TYPE(c_ptr) :: lammps_extract_global TYPE(c_ptr) :: lammps_extract_global
END FUNCTION lammps_extract_global END FUNCTION lammps_extract_global
FUNCTION lammps_map_atom(handle, tag) BIND(C)
IMPORT :: c_ptr, c_int
IMPLICIT NONE
TYPE(c_ptr), INTENT(IN), VALUE :: handle, tag
INTEGER(c_int) :: lammps_map_atom
END FUNCTION lammps_map_atom
FUNCTION lammps_extract_atom_datatype(handle, name) BIND(C) FUNCTION lammps_extract_atom_datatype(handle, name) BIND(C)
IMPORT :: c_ptr, c_int IMPORT :: c_ptr, c_int
IMPLICIT NONE IMPLICIT NONE
@ -1323,6 +1333,38 @@ CONTAINS
END SELECT END SELECT
END FUNCTION END FUNCTION
! equivalent function to lammps_map_atom (for 32-bit integer tags)
INTEGER FUNCTION lmp_map_atom_int(self, id)
CLASS(lammps), INTENT(IN) :: self
INTEGER(c_int), INTENT(IN), TARGET :: id
INTEGER(c_int64_t), TARGET :: id64
TYPE(c_ptr) :: Cptr
IF (SIZE_TAGINT == 8) THEN
id64 = id
Cptr = C_LOC(id64)
ELSE
Cptr = C_LOC(id)
END IF
lmp_map_atom_int = lammps_map_atom(self%handle, Cptr) + 1
END FUNCTION lmp_map_atom_int
! equivalent function to lammps_map_atom (for 64-bit integer tags)
INTEGER FUNCTION lmp_map_atom_big(self, id)
CLASS(lammps), INTENT(IN) :: self
INTEGER(c_int64_t), INTENT(IN), TARGET :: id
INTEGER(c_int), TARGET :: id32
TYPE(c_ptr) :: Cptr
IF (SIZE_TAGINT == 8) THEN
Cptr = C_LOC(id)
ELSE
id32 = id
Cptr = C_LOC(id32)
END IF
lmp_map_atom_big = lammps_map_atom(self%handle, Cptr) + 1
END FUNCTION lmp_map_atom_big
! equivalent function to lammps_extract_atom ! equivalent function to lammps_extract_atom
! the assignment is actually overloaded so as to bind the pointers to ! the assignment is actually overloaded so as to bind the pointers to
! lammps data based on the information available from LAMMPS ! lammps data based on the information available from LAMMPS

15
lib/kokkos/CHANGELOG.md
View File

@ -1,5 +1,18 @@
# CHANGELOG # CHANGELOG
## [4.3.01](https://github.com/kokkos/kokkos/tree/4.3.01)
[Full Changelog](https://github.com/kokkos/kokkos/compare/4.3.00...4.3.01)
### Backend and Architecture Enhancements:
#### HIP:
* MI300 support unified memory support [\#6877](https://github.com/kokkos/kokkos/pull/6877)
### Bug Fixes
* Serial: Use the provided execution space instance in TeamPolicy [\#6951](https://github.com/kokkos/kokkos/pull/6951)
* `nvcc_wrapper`: bring back support for `--fmad` option [\#6931](https://github.com/kokkos/kokkos/pull/6931)
* Fix CUDA reduction overflow for `RangePolicy` [\#6578](https://github.com/kokkos/kokkos/pull/6578)
## [4.3.00](https://github.com/kokkos/kokkos/tree/4.3.00) (2024-03-19) ## [4.3.00](https://github.com/kokkos/kokkos/tree/4.3.00) (2024-03-19)
[Full Changelog](https://github.com/kokkos/kokkos/compare/4.2.01...4.3.00) [Full Changelog](https://github.com/kokkos/kokkos/compare/4.2.01...4.3.00)
@ -39,7 +52,7 @@
* Make the OpenACC backend asynchronous [\#6772](https://github.com/kokkos/kokkos/pull/6772) * Make the OpenACC backend asynchronous [\#6772](https://github.com/kokkos/kokkos/pull/6772)
#### Threads: #### Threads:
* Add missing broadcast to TeamThreadRange parallel_scan [\#6601](https://github.com/kokkos/kokkos/pull/6446) * Add missing broadcast to TeamThreadRange parallel_scan [\#6601](https://github.com/kokkos/kokkos/pull/6601)
#### OpenMP: #### OpenMP:
* Improve performance of view initializations and filling with zeros [\#6573](https://github.com/kokkos/kokkos/pull/6573) * Improve performance of view initializations and filling with zeros [\#6573](https://github.com/kokkos/kokkos/pull/6573)

2
lib/kokkos/CMakeLists.txt
View File

@ -151,7 +151,7 @@ ENDIF()
set(Kokkos_VERSION_MAJOR 4) set(Kokkos_VERSION_MAJOR 4)
set(Kokkos_VERSION_MINOR 3) set(Kokkos_VERSION_MINOR 3)
set(Kokkos_VERSION_PATCH 0) set(Kokkos_VERSION_PATCH 1)
set(Kokkos_VERSION "${Kokkos_VERSION_MAJOR}.${Kokkos_VERSION_MINOR}.${Kokkos_VERSION_PATCH}") set(Kokkos_VERSION "${Kokkos_VERSION_MAJOR}.${Kokkos_VERSION_MINOR}.${Kokkos_VERSION_PATCH}")
message(STATUS "Kokkos version: ${Kokkos_VERSION}") message(STATUS "Kokkos version: ${Kokkos_VERSION}")
math(EXPR KOKKOS_VERSION "${Kokkos_VERSION_MAJOR} * 10000 + ${Kokkos_VERSION_MINOR} * 100 + ${Kokkos_VERSION_PATCH}") math(EXPR KOKKOS_VERSION "${Kokkos_VERSION_MAJOR} * 10000 + ${Kokkos_VERSION_MINOR} * 100 + ${Kokkos_VERSION_PATCH}")

49
lib/kokkos/Copyright.txt
View File

@ -1,41 +1,8 @@
//@HEADER ************************************************************************
// ************************************************************************
// Kokkos v. 4.0
// Kokkos v. 3.0 Copyright (2022) National Technology & Engineering
// Copyright (2020) National Technology & Engineering Solutions of Sandia, LLC (NTESS).
// Solutions of Sandia, LLC (NTESS).
// Under the terms of Contract DE-NA0003525 with NTESS,
// Under the terms of Contract DE-NA0003525 with NTESS, the U.S. Government retains certain rights in this software.
// the U.S. Government retains certain rights in this software.
//
// Redistribution and use in source and binary forms, with or without
// modification, are permitted provided that the following conditions are
// met:
//
// 1. Redistributions of source code must retain the above copyright
// notice, this list of conditions and the following disclaimer.
//
// 2. Redistributions in binary form must reproduce the above copyright
// notice, this list of conditions and the following disclaimer in the
// documentation and/or other materials provided with the distribution.
//
// 3. Neither the name of the Corporation nor the names of the
// contributors may be used to endorse or promote products derived from
// this software without specific prior written permission.
//
// THIS SOFTWARE IS PROVIDED BY NTESS "AS IS" AND ANY
// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL NTESS OR THE
// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
//
// Questions? Contact Christian R. Trott (crtrott@sandia.gov)
//
// ************************************************************************
//@HEADER

10
lib/kokkos/LICENSE
View File

@ -1,13 +1,3 @@
************************************************************************
Kokkos v. 4.0
Copyright (2022) National Technology & Engineering
Solutions of Sandia, LLC (NTESS).
Under the terms of Contract DE-NA0003525 with NTESS,
the U.S. Government retains certain rights in this software.
============================================================================== ==============================================================================
Kokkos is under the Apache License v2.0 with LLVM Exceptions: Kokkos is under the Apache License v2.0 with LLVM Exceptions:
============================================================================== ==============================================================================

34
lib/kokkos/Makefile.kokkos
View File

@ -12,7 +12,7 @@ endif
KOKKOS_VERSION_MAJOR = 4 KOKKOS_VERSION_MAJOR = 4
KOKKOS_VERSION_MINOR = 3 KOKKOS_VERSION_MINOR = 3
KOKKOS_VERSION_PATCH = 0 KOKKOS_VERSION_PATCH = 1
KOKKOS_VERSION = $(shell echo $(KOKKOS_VERSION_MAJOR)*10000+$(KOKKOS_VERSION_MINOR)*100+$(KOKKOS_VERSION_PATCH) | bc) KOKKOS_VERSION = $(shell echo $(KOKKOS_VERSION_MAJOR)*10000+$(KOKKOS_VERSION_MINOR)*100+$(KOKKOS_VERSION_PATCH) | bc)
# Options: Cuda,HIP,SYCL,OpenMPTarget,OpenMP,Threads,Serial # Options: Cuda,HIP,SYCL,OpenMPTarget,OpenMP,Threads,Serial
@ -1232,6 +1232,22 @@ ifneq ($(KOKKOS_INTERNAL_NEW_CONFIG), 0)
tmp := $(call kokkos_update_config_header, KOKKOS_FWD_HPP_, "KokkosCore_Config_FwdBackend.tmp", "KokkosCore_Config_FwdBackend.hpp") tmp := $(call kokkos_update_config_header, KOKKOS_FWD_HPP_, "KokkosCore_Config_FwdBackend.tmp", "KokkosCore_Config_FwdBackend.hpp")
tmp := $(call kokkos_update_config_header, KOKKOS_SETUP_HPP_, "KokkosCore_Config_SetupBackend.tmp", "KokkosCore_Config_SetupBackend.hpp") tmp := $(call kokkos_update_config_header, KOKKOS_SETUP_HPP_, "KokkosCore_Config_SetupBackend.tmp", "KokkosCore_Config_SetupBackend.hpp")
tmp := $(call kokkos_update_config_header, KOKKOS_DECLARE_HPP_, "KokkosCore_Config_DeclareBackend.tmp", "KokkosCore_Config_DeclareBackend.hpp") tmp := $(call kokkos_update_config_header, KOKKOS_DECLARE_HPP_, "KokkosCore_Config_DeclareBackend.tmp", "KokkosCore_Config_DeclareBackend.hpp")
ifeq ($(KOKKOS_INTERNAL_USE_OPENMP), 1)
tmp := $(call kokkos_append_config_header,"$H""include <fwd/Kokkos_Fwd_OPENMP.hpp>","KokkosCore_Config_FwdBackend.hpp")
tmp := $(call kokkos_append_config_header,"$H""include <decl/Kokkos_Declare_OPENMP.hpp>","KokkosCore_Config_DeclareBackend.hpp")
endif
ifeq ($(KOKKOS_INTERNAL_USE_THREADS), 1)
tmp := $(call kokkos_append_config_header,"$H""include <fwd/Kokkos_Fwd_THREADS.hpp>","KokkosCore_Config_FwdBackend.hpp")
tmp := $(call kokkos_append_config_header,"$H""include <decl/Kokkos_Declare_THREADS.hpp>","KokkosCore_Config_DeclareBackend.hpp")
endif
ifeq ($(KOKKOS_INTERNAL_USE_HPX), 1)
tmp := $(call kokkos_append_config_header,"$H""include <fwd/Kokkos_Fwd_HPX.hpp>","KokkosCore_Config_FwdBackend.hpp")
tmp := $(call kokkos_append_config_header,"$H""include <decl/Kokkos_Declare_HPX.hpp>","KokkosCore_Config_DeclareBackend.hpp")
endif
ifeq ($(KOKKOS_INTERNAL_USE_SERIAL), 1)
tmp := $(call kokkos_append_config_header,"$H""include <fwd/Kokkos_Fwd_SERIAL.hpp>","KokkosCore_Config_FwdBackend.hpp")
tmp := $(call kokkos_append_config_header,"$H""include <decl/Kokkos_Declare_SERIAL.hpp>","KokkosCore_Config_DeclareBackend.hpp")
endif
ifeq ($(KOKKOS_INTERNAL_USE_CUDA), 1) ifeq ($(KOKKOS_INTERNAL_USE_CUDA), 1)
tmp := $(call kokkos_append_config_header,"$H""include <fwd/Kokkos_Fwd_CUDA.hpp>","KokkosCore_Config_FwdBackend.hpp") tmp := $(call kokkos_append_config_header,"$H""include <fwd/Kokkos_Fwd_CUDA.hpp>","KokkosCore_Config_FwdBackend.hpp")
tmp := $(call kokkos_append_config_header,"$H""include <decl/Kokkos_Declare_CUDA.hpp>","KokkosCore_Config_DeclareBackend.hpp") tmp := $(call kokkos_append_config_header,"$H""include <decl/Kokkos_Declare_CUDA.hpp>","KokkosCore_Config_DeclareBackend.hpp")
@ -1251,26 +1267,10 @@ ifneq ($(KOKKOS_INTERNAL_NEW_CONFIG), 0)
tmp := $(call kokkos_append_config_header,"$H""include <decl/Kokkos_Declare_HIP.hpp>","KokkosCore_Config_DeclareBackend.hpp") tmp := $(call kokkos_append_config_header,"$H""include <decl/Kokkos_Declare_HIP.hpp>","KokkosCore_Config_DeclareBackend.hpp")
tmp := $(call kokkos_append_config_header,"$H""include <setup/Kokkos_Setup_HIP.hpp>","KokkosCore_Config_SetupBackend.hpp") tmp := $(call kokkos_append_config_header,"$H""include <setup/Kokkos_Setup_HIP.hpp>","KokkosCore_Config_SetupBackend.hpp")
endif endif
ifeq ($(KOKKOS_INTERNAL_USE_OPENMP), 1)
tmp := $(call kokkos_append_config_header,"$H""include <fwd/Kokkos_Fwd_OPENMP.hpp>","KokkosCore_Config_FwdBackend.hpp")
tmp := $(call kokkos_append_config_header,"$H""include <decl/Kokkos_Declare_OPENMP.hpp>","KokkosCore_Config_DeclareBackend.hpp")
endif
ifeq ($(KOKKOS_INTERNAL_USE_OPENACC), 1) ifeq ($(KOKKOS_INTERNAL_USE_OPENACC), 1)
tmp := $(call kokkos_append_config_header,"$H""include <fwd/Kokkos_Fwd_OPENACC.hpp>","KokkosCore_Config_FwdBackend.hpp") tmp := $(call kokkos_append_config_header,"$H""include <fwd/Kokkos_Fwd_OPENACC.hpp>","KokkosCore_Config_FwdBackend.hpp")
tmp := $(call kokkos_append_config_header,"$H""include <decl/Kokkos_Declare_OPENACC.hpp>","KokkosCore_Config_DeclareBackend.hpp") tmp := $(call kokkos_append_config_header,"$H""include <decl/Kokkos_Declare_OPENACC.hpp>","KokkosCore_Config_DeclareBackend.hpp")
endif endif
ifeq ($(KOKKOS_INTERNAL_USE_THREADS), 1)
tmp := $(call kokkos_append_config_header,"$H""include <fwd/Kokkos_Fwd_THREADS.hpp>","KokkosCore_Config_FwdBackend.hpp")
tmp := $(call kokkos_append_config_header,"$H""include <decl/Kokkos_Declare_THREADS.hpp>","KokkosCore_Config_DeclareBackend.hpp")
endif
ifeq ($(KOKKOS_INTERNAL_USE_HPX), 1)
tmp := $(call kokkos_append_config_header,"$H""include <fwd/Kokkos_Fwd_HPX.hpp>","KokkosCore_Config_FwdBackend.hpp")
tmp := $(call kokkos_append_config_header,"$H""include <decl/Kokkos_Declare_HPX.hpp>","KokkosCore_Config_DeclareBackend.hpp")
endif
ifeq ($(KOKKOS_INTERNAL_USE_SERIAL), 1)
tmp := $(call kokkos_append_config_header,"$H""include <fwd/Kokkos_Fwd_SERIAL.hpp>","KokkosCore_Config_FwdBackend.hpp")
tmp := $(call kokkos_append_config_header,"$H""include <decl/Kokkos_Declare_SERIAL.hpp>","KokkosCore_Config_DeclareBackend.hpp")
endif
endif endif
KOKKOS_HEADERS += $(wildcard $(KOKKOS_PATH)/core/src/*.hpp) KOKKOS_HEADERS += $(wildcard $(KOKKOS_PATH)/core/src/*.hpp)

5
lib/kokkos/algorithms/src/sorting/impl/Kokkos_SortImpl.hpp
View File

@ -399,9 +399,14 @@ sort_device_view_with_comparator(
using ViewType = Kokkos::View<DataType, Properties...>; using ViewType = Kokkos::View<DataType, Properties...>;
using MemSpace = typename ViewType::memory_space; using MemSpace = typename ViewType::memory_space;
// Note with HIP unified memory this code path is still the right thing to do
// if we end up here when RocThrust is not enabled.
// The create_mirror_view_and_copy will do the right thing (no copy).
#ifndef KOKKOS_ENABLE_IMPL_HIP_UNIFIED_MEMORY
static_assert(!SpaceAccessibility<HostSpace, MemSpace>::accessible, static_assert(!SpaceAccessibility<HostSpace, MemSpace>::accessible,
"Impl::sort_device_view_with_comparator: should not be called " "Impl::sort_device_view_with_comparator: should not be called "
"on a view that is already accessible on the host"); "on a view that is already accessible on the host");
#endif
copy_to_host_run_stdsort_copy_back(exec, view, comparator); copy_to_host_run_stdsort_copy_back(exec, view, comparator);
} }

2
lib/kokkos/bin/nvcc_wrapper
View File

@ -229,7 +229,7 @@ do
fi fi
;; ;;
#Handle known nvcc args #Handle known nvcc args
--dryrun|-dryrun|--verbose|--keep|-keep|--source-in-ptx|-src-in-ptx|--keep-dir*|-keep-dir*|-G|-lineinfo|--generate-line-info|-extended-lambda|-expt-extended-lambda|-expt-relaxed-constexpr|--resource-usage|-res-usage|-fmad=*|--use_fast_math|-use_fast_math|--Wext-lambda-captures-this|-Wext-lambda-captures-this) --dryrun|-dryrun|--verbose|--keep|-keep|--source-in-ptx|-src-in-ptx|--keep-dir*|-keep-dir*|-G|-lineinfo|--generate-line-info|-extended-lambda|-expt-extended-lambda|-expt-relaxed-constexpr|--resource-usage|-res-usage|--fmad=*|-fmad=*|--use_fast_math|-use_fast_math|--Wext-lambda-captures-this|-Wext-lambda-captures-this)
cuda_args="$cuda_args $1" cuda_args="$cuda_args $1"
;; ;;
#Handle more known nvcc args #Handle more known nvcc args

1
lib/kokkos/cmake/KokkosCore_config.h.in
View File

@ -39,6 +39,7 @@
#cmakedefine KOKKOS_ENABLE_IMPL_CUDA_MALLOC_ASYNC #cmakedefine KOKKOS_ENABLE_IMPL_CUDA_MALLOC_ASYNC
#cmakedefine KOKKOS_ENABLE_HIP_RELOCATABLE_DEVICE_CODE #cmakedefine KOKKOS_ENABLE_HIP_RELOCATABLE_DEVICE_CODE
#cmakedefine KOKKOS_ENABLE_HIP_MULTIPLE_KERNEL_INSTANTIATIONS #cmakedefine KOKKOS_ENABLE_HIP_MULTIPLE_KERNEL_INSTANTIATIONS
#cmakedefine KOKKOS_ENABLE_IMPL_HIP_UNIFIED_MEMORY
#cmakedefine KOKKOS_ENABLE_IMPL_HPX_ASYNC_DISPATCH #cmakedefine KOKKOS_ENABLE_IMPL_HPX_ASYNC_DISPATCH
#cmakedefine KOKKOS_ENABLE_DEBUG #cmakedefine KOKKOS_ENABLE_DEBUG
#cmakedefine KOKKOS_ENABLE_DEBUG_DUALVIEW_MODIFY_CHECK #cmakedefine KOKKOS_ENABLE_DEBUG_DUALVIEW_MODIFY_CHECK

37
lib/kokkos/cmake/kokkos_enable_devices.cmake
View File

@ -40,6 +40,26 @@ ELSE()
ENDIF() ENDIF()
KOKKOS_DEVICE_OPTION(OPENMP ${OMP_DEFAULT} HOST "Whether to build OpenMP backend") KOKKOS_DEVICE_OPTION(OPENMP ${OMP_DEFAULT} HOST "Whether to build OpenMP backend")
# We want this to default to OFF for cache reasons, but if no
# host space is given, then activate serial
IF (KOKKOS_HAS_TRILINOS)
#However, Trilinos always wants Serial ON
SET(SERIAL_DEFAULT ON)
ELSEIF (KOKKOS_HAS_HOST)
SET(SERIAL_DEFAULT OFF)
ELSE()
SET(SERIAL_DEFAULT ON)
IF (NOT DEFINED Kokkos_ENABLE_SERIAL)
MESSAGE(STATUS "SERIAL backend is being turned on to ensure there is at least one Host space. To change this, you must enable another host execution space and configure with -DKokkos_ENABLE_SERIAL=OFF or change CMakeCache.txt")
ENDIF()
ENDIF()
KOKKOS_DEVICE_OPTION(SERIAL ${SERIAL_DEFAULT} HOST "Whether to build serial backend")
KOKKOS_DEVICE_OPTION(HPX OFF HOST "Whether to build HPX backend (experimental)")
# Device backends have to come after host backends for header include order reasons
# Without this we can't make e.g. CudaSpace accessible by HostSpace
KOKKOS_DEVICE_OPTION(OPENACC OFF DEVICE "Whether to build the OpenACC backend") KOKKOS_DEVICE_OPTION(OPENACC OFF DEVICE "Whether to build the OpenACC backend")
IF (KOKKOS_ENABLE_OPENACC) IF (KOKKOS_ENABLE_OPENACC)
COMPILER_SPECIFIC_FLAGS( COMPILER_SPECIFIC_FLAGS(
@ -90,23 +110,6 @@ IF (KOKKOS_ENABLE_CUDA)
LIST(APPEND DEVICE_SETUP_LIST Cuda) LIST(APPEND DEVICE_SETUP_LIST Cuda)
ENDIF() ENDIF()
# We want this to default to OFF for cache reasons, but if no
# host space is given, then activate serial
IF (KOKKOS_HAS_TRILINOS)
#However, Trilinos always wants Serial ON
SET(SERIAL_DEFAULT ON)
ELSEIF (KOKKOS_HAS_HOST)
SET(SERIAL_DEFAULT OFF)
ELSE()
SET(SERIAL_DEFAULT ON)
IF (NOT DEFINED Kokkos_ENABLE_SERIAL)
MESSAGE(STATUS "SERIAL backend is being turned on to ensure there is at least one Host space. To change this, you must enable another host execution space and configure with -DKokkos_ENABLE_SERIAL=OFF or change CMakeCache.txt")
ENDIF()
ENDIF()
KOKKOS_DEVICE_OPTION(SERIAL ${SERIAL_DEFAULT} HOST "Whether to build serial backend")
KOKKOS_DEVICE_OPTION(HPX OFF HOST "Whether to build HPX backend (experimental)")
KOKKOS_DEVICE_OPTION(HIP OFF DEVICE "Whether to build HIP backend") KOKKOS_DEVICE_OPTION(HIP OFF DEVICE "Whether to build HIP backend")
## HIP has extra setup requirements, turn on Kokkos_Setup_HIP.hpp in macros ## HIP has extra setup requirements, turn on Kokkos_Setup_HIP.hpp in macros

1
lib/kokkos/cmake/kokkos_enable_options.cmake
View File

@ -70,6 +70,7 @@ KOKKOS_ENABLE_OPTION(TUNING OFF "Whether to create bindings for tu
KOKKOS_ENABLE_OPTION(AGGRESSIVE_VECTORIZATION OFF "Whether to aggressively vectorize loops") KOKKOS_ENABLE_OPTION(AGGRESSIVE_VECTORIZATION OFF "Whether to aggressively vectorize loops")
KOKKOS_ENABLE_OPTION(COMPILE_AS_CMAKE_LANGUAGE OFF "Whether to use native cmake language support") KOKKOS_ENABLE_OPTION(COMPILE_AS_CMAKE_LANGUAGE OFF "Whether to use native cmake language support")
KOKKOS_ENABLE_OPTION(HIP_MULTIPLE_KERNEL_INSTANTIATIONS OFF "Whether multiple kernels are instantiated at compile time - improve performance but increase compile time") KOKKOS_ENABLE_OPTION(HIP_MULTIPLE_KERNEL_INSTANTIATIONS OFF "Whether multiple kernels are instantiated at compile time - improve performance but increase compile time")
KOKKOS_ENABLE_OPTION(IMPL_HIP_UNIFIED_MEMORY OFF "Whether to leverage unified memory architectures for HIP")
# This option will go away eventually, but allows fallback to old implementation when needed. # This option will go away eventually, but allows fallback to old implementation when needed.
KOKKOS_ENABLE_OPTION(DESUL_ATOMICS_EXTERNAL OFF "Whether to use an external desul installation") KOKKOS_ENABLE_OPTION(DESUL_ATOMICS_EXTERNAL OFF "Whether to use an external desul installation")

5
lib/kokkos/core/src/Cuda/Kokkos_Cuda_Parallel_Range.hpp
View File

@ -312,8 +312,9 @@ class ParallelReduce<CombinedFunctorReducerType, Kokkos::RangePolicy<Traits...>,
// REQUIRED ( 1 , N , 1 ) // REQUIRED ( 1 , N , 1 )
dim3 block(1, block_size, 1); dim3 block(1, block_size, 1);
// Required grid.x <= block.y // Required grid.x <= block.y
dim3 grid(std::min(int(block.y), int((nwork + block.y - 1) / block.y)), 1, dim3 grid(std::min(index_type(block.y),
1); index_type((nwork + block.y - 1) / block.y)),
1, 1);
// TODO @graph We need to effectively insert this in to the graph // TODO @graph We need to effectively insert this in to the graph
const int shmem = const int shmem =

4
lib/kokkos/core/src/HIP/Kokkos_HIP.cpp
View File

@ -146,6 +146,10 @@ void HIP::print_configuration(std::ostream& os, bool /*verbose*/) const {
#else #else
os << "no\n"; os << "no\n";
#endif #endif
#ifdef KOKKOS_ENABLE_IMPL_HIP_UNIFIED_MEMORY
os << " KOKKOS_ENABLE_IMPL_HIP_UNIFIED_MEMORY: ";
os << "yes\n";
#endif
os << "\nRuntime Configuration:\n"; os << "\nRuntime Configuration:\n";

4
lib/kokkos/core/src/HIP/Kokkos_HIP_SharedAllocationRecord.cpp
View File

@ -23,8 +23,12 @@
#include <HIP/Kokkos_HIP_SharedAllocationRecord.hpp> #include <HIP/Kokkos_HIP_SharedAllocationRecord.hpp>
#include <impl/Kokkos_SharedAlloc_timpl.hpp> #include <impl/Kokkos_SharedAlloc_timpl.hpp>
#ifndef KOKKOS_ENABLE_IMPL_HIP_UNIFIED_MEMORY
KOKKOS_IMPL_HOST_INACCESSIBLE_SHARED_ALLOCATION_RECORD_EXPLICIT_INSTANTIATION( KOKKOS_IMPL_HOST_INACCESSIBLE_SHARED_ALLOCATION_RECORD_EXPLICIT_INSTANTIATION(
Kokkos::HIPSpace); Kokkos::HIPSpace);
#else
KOKKOS_IMPL_SHARED_ALLOCATION_RECORD_EXPLICIT_INSTANTIATION(Kokkos::HIPSpace);
#endif
KOKKOS_IMPL_SHARED_ALLOCATION_RECORD_EXPLICIT_INSTANTIATION( KOKKOS_IMPL_SHARED_ALLOCATION_RECORD_EXPLICIT_INSTANTIATION(
Kokkos::HIPHostPinnedSpace); Kokkos::HIPHostPinnedSpace);
KOKKOS_IMPL_SHARED_ALLOCATION_RECORD_EXPLICIT_INSTANTIATION( KOKKOS_IMPL_SHARED_ALLOCATION_RECORD_EXPLICIT_INSTANTIATION(

4
lib/kokkos/core/src/HIP/Kokkos_HIP_SharedAllocationRecord.hpp
View File

@ -20,8 +20,12 @@
#include <HIP/Kokkos_HIP_Space.hpp> #include <HIP/Kokkos_HIP_Space.hpp>
#include <impl/Kokkos_SharedAlloc.hpp> #include <impl/Kokkos_SharedAlloc.hpp>
#if defined(KOKKOS_ENABLE_IMPL_HIP_UNIFIED_MEMORY)
KOKKOS_IMPL_SHARED_ALLOCATION_SPECIALIZATION(Kokkos::HIPSpace);
#else
KOKKOS_IMPL_HOST_INACCESSIBLE_SHARED_ALLOCATION_SPECIALIZATION( KOKKOS_IMPL_HOST_INACCESSIBLE_SHARED_ALLOCATION_SPECIALIZATION(
Kokkos::HIPSpace); Kokkos::HIPSpace);
#endif
KOKKOS_IMPL_SHARED_ALLOCATION_SPECIALIZATION(Kokkos::HIPHostPinnedSpace); KOKKOS_IMPL_SHARED_ALLOCATION_SPECIALIZATION(Kokkos::HIPHostPinnedSpace);
KOKKOS_IMPL_SHARED_ALLOCATION_SPECIALIZATION(Kokkos::HIPManagedSpace); KOKKOS_IMPL_SHARED_ALLOCATION_SPECIALIZATION(Kokkos::HIPManagedSpace);

19
lib/kokkos/core/src/HIP/Kokkos_HIP_Space.hpp
View File

@ -65,6 +65,18 @@ class HIPSpace {
~HIPSpace() = default; ~HIPSpace() = default;
/**\brief Allocate untracked memory in the hip space */ /**\brief Allocate untracked memory in the hip space */
#ifdef KOKKOS_ENABLE_IMPL_HIP_UNIFIED_MEMORY
template <typename ExecutionSpace>
void* allocate(const ExecutionSpace&, const size_t arg_alloc_size) const {
return allocate(arg_alloc_size);
}
template <typename ExecutionSpace>
void* allocate(const ExecutionSpace&, const char* arg_label,
const size_t arg_alloc_size,
const size_t arg_logical_size = 0) const {
return allocate(arg_label, arg_alloc_size, arg_logical_size);
}
#else
// FIXME_HIP Use execution space instance // FIXME_HIP Use execution space instance
void* allocate(const HIP&, const size_t arg_alloc_size) const { void* allocate(const HIP&, const size_t arg_alloc_size) const {
return allocate(arg_alloc_size); return allocate(arg_alloc_size);
@ -74,6 +86,7 @@ class HIPSpace {
const size_t arg_logical_size = 0) const { const size_t arg_logical_size = 0) const {
return allocate(arg_label, arg_alloc_size, arg_logical_size); return allocate(arg_label, arg_alloc_size, arg_logical_size);
} }
#endif
void* allocate(const size_t arg_alloc_size) const; void* allocate(const size_t arg_alloc_size) const;
void* allocate(const char* arg_label, const size_t arg_alloc_size, void* allocate(const char* arg_label, const size_t arg_alloc_size,
const size_t arg_logical_size = 0) const; const size_t arg_logical_size = 0) const;
@ -267,7 +280,11 @@ static_assert(Kokkos::Impl::MemorySpaceAccess<HIPSpace, HIPSpace>::assignable);
template <> template <>
struct MemorySpaceAccess<HostSpace, HIPSpace> { struct MemorySpaceAccess<HostSpace, HIPSpace> {
enum : bool { assignable = false }; enum : bool { assignable = false };
enum : bool { accessible = false }; #if !defined(KOKKOS_ENABLE_IMPL_HIP_UNIFIED_MEMORY)
enum : bool{accessible = false};
#else
enum : bool { accessible = true };
#endif
enum : bool { deepcopy = true }; enum : bool { deepcopy = true };
}; };

12
lib/kokkos/core/src/Serial/Kokkos_Serial_Parallel_Team.hpp
View File

@ -37,6 +37,8 @@ class TeamPolicyInternal<Kokkos::Serial, Properties...>
int m_league_size; int m_league_size;
int m_chunk_size; int m_chunk_size;
Kokkos::Serial m_space;
public: public:
//! Tag this class as a kokkos execution policy //! Tag this class as a kokkos execution policy
using execution_policy = TeamPolicyInternal; using execution_policy = TeamPolicyInternal;
@ -46,10 +48,7 @@ class TeamPolicyInternal<Kokkos::Serial, Properties...>
//! Execution space of this execution policy: //! Execution space of this execution policy:
using execution_space = Kokkos::Serial; using execution_space = Kokkos::Serial;
const typename traits::execution_space& space() const { const typename traits::execution_space& space() const { return m_space; }
static typename traits::execution_space m_space;
return m_space;
}
template <class ExecSpace, class... OtherProperties> template <class ExecSpace, class... OtherProperties>
friend class TeamPolicyInternal; friend class TeamPolicyInternal;
@ -116,12 +115,13 @@ class TeamPolicyInternal<Kokkos::Serial, Properties...>
return (level == 0 ? 1024 * 32 : 20 * 1024 * 1024); return (level == 0 ? 1024 * 32 : 20 * 1024 * 1024);
} }
/** \brief Specify league size, request team size */ /** \brief Specify league size, request team size */
TeamPolicyInternal(const execution_space&, int league_size_request, TeamPolicyInternal(const execution_space& space, int league_size_request,
int team_size_request, int /* vector_length_request */ = 1) int team_size_request, int /* vector_length_request */ = 1)
: m_team_scratch_size{0, 0}, : m_team_scratch_size{0, 0},
m_thread_scratch_size{0, 0}, m_thread_scratch_size{0, 0},
m_league_size(league_size_request), m_league_size(league_size_request),
m_chunk_size(32) { m_chunk_size(32),
m_space(space) {
if (team_size_request > 1) if (team_size_request > 1)
Kokkos::abort("Kokkos::abort: Requested Team Size is too large!"); Kokkos::abort("Kokkos::abort: Requested Team Size is too large!");
} }

14
lib/kokkos/core/unit_test/TestExecSpacePartitioning.hpp
View File

@ -28,6 +28,17 @@ struct SumFunctor {
void operator()(int i, int& lsum) const { lsum += i; } void operator()(int i, int& lsum) const { lsum += i; }
}; };
template <class ExecSpace>
void check_space_member_for_policies(const ExecSpace& exec) {
Kokkos::RangePolicy<ExecSpace> range_policy(exec, 0, 1);
ASSERT_EQ(range_policy.space(), exec);
Kokkos::MDRangePolicy<ExecSpace, Kokkos::Rank<2>> mdrange_policy(exec, {0, 0},
{1, 1});
ASSERT_EQ(mdrange_policy.space(), exec);
Kokkos::TeamPolicy<ExecSpace> team_policy(exec, 1, Kokkos::AUTO);
ASSERT_EQ(team_policy.space(), exec);
}
template <class ExecSpace> template <class ExecSpace>
void check_distinctive([[maybe_unused]] ExecSpace exec1, void check_distinctive([[maybe_unused]] ExecSpace exec1,
[[maybe_unused]] ExecSpace exec2) { [[maybe_unused]] ExecSpace exec2) {
@ -89,6 +100,9 @@ void run_threaded_test(const Lambda1 l1, const Lambda2 l2) {
void test_partitioning(std::vector<TEST_EXECSPACE>& instances) { void test_partitioning(std::vector<TEST_EXECSPACE>& instances) {
check_distinctive(instances[0], instances[1]); check_distinctive(instances[0], instances[1]);
check_space_member_for_policies(instances[0]);
check_space_member_for_policies(instances[1]);
int sum1, sum2; int sum1, sum2;
int N = 3910; int N = 3910;
run_threaded_test( run_threaded_test(

26
lib/kokkos/core/unit_test/TestReduce.hpp
View File

@ -625,4 +625,30 @@ TEST(TEST_CATEGORY, int_combined_reduce_mixed) {
} }
#endif #endif
#endif #endif
#if defined(NDEBUG)
// the following test was made for:
// https://github.com/kokkos/kokkos/issues/6517
struct FunctorReductionWithLargeIterationCount {
KOKKOS_FUNCTION void operator()(const int64_t /*i*/, double& update) const {
update += 1.0;
}
};
TEST(TEST_CATEGORY, reduction_with_large_iteration_count) {
if constexpr (std::is_same_v<typename TEST_EXECSPACE::memory_space,
Kokkos::HostSpace>) {
GTEST_SKIP() << "Disabling for host backends";
}
const int64_t N = pow(2LL, 39LL) - pow(2LL, 8LL) + 1;
Kokkos::RangePolicy<TEST_EXECSPACE, Kokkos::IndexType<int64_t>> p(0, N);
double nu = 0;
EXPECT_NO_THROW(Kokkos::parallel_reduce(
"sample reduction", p, FunctorReductionWithLargeIterationCount(), nu));
ASSERT_DOUBLE_EQ(nu, double(N));
}
#endif
} // namespace Test } // namespace Test

16
lib/kokkos/core/unit_test/hip/TestHIP_Spaces.cpp
View File

@ -38,8 +38,13 @@ TEST(hip, space_access) {
static_assert(!Kokkos::Impl::MemorySpaceAccess<Kokkos::HostSpace, static_assert(!Kokkos::Impl::MemorySpaceAccess<Kokkos::HostSpace,
Kokkos::HIPSpace>::assignable); Kokkos::HIPSpace>::assignable);
#if !defined(KOKKOS_ENABLE_IMPL_HIP_UNIFIED_MEMORY)
static_assert(!Kokkos::Impl::MemorySpaceAccess<Kokkos::HostSpace, static_assert(!Kokkos::Impl::MemorySpaceAccess<Kokkos::HostSpace,
Kokkos::HIPSpace>::accessible); Kokkos::HIPSpace>::accessible);
#else
static_assert(Kokkos::Impl::MemorySpaceAccess<Kokkos::HostSpace,
Kokkos::HIPSpace>::accessible);
#endif
static_assert( static_assert(
!Kokkos::Impl::MemorySpaceAccess<Kokkos::HostSpace, !Kokkos::Impl::MemorySpaceAccess<Kokkos::HostSpace,
@ -149,8 +154,13 @@ TEST(hip, space_access) {
Kokkos::SpaceAccessibility<Kokkos::HIP, Kokkos::SpaceAccessibility<Kokkos::HIP,
Kokkos::HIPManagedSpace>::accessible); Kokkos::HIPManagedSpace>::accessible);
#if !defined(KOKKOS_ENABLE_IMPL_HIP_UNIFIED_MEMORY)
static_assert(!Kokkos::SpaceAccessibility<Kokkos::HostSpace, static_assert(!Kokkos::SpaceAccessibility<Kokkos::HostSpace,
Kokkos::HIPSpace>::accessible); Kokkos::HIPSpace>::accessible);
#else
static_assert(Kokkos::SpaceAccessibility<Kokkos::HostSpace,
Kokkos::HIPSpace>::accessible);
#endif
static_assert( static_assert(
Kokkos::SpaceAccessibility<Kokkos::HostSpace, Kokkos::SpaceAccessibility<Kokkos::HostSpace,
@ -160,8 +170,14 @@ TEST(hip, space_access) {
Kokkos::SpaceAccessibility<Kokkos::HostSpace, Kokkos::SpaceAccessibility<Kokkos::HostSpace,
Kokkos::HIPManagedSpace>::accessible); Kokkos::HIPManagedSpace>::accessible);
#if !defined(KOKKOS_ENABLE_IMPL_HIP_UNIFIED_MEMORY)
static_assert(std::is_same<Kokkos::Impl::HostMirror<Kokkos::HIPSpace>::Space, static_assert(std::is_same<Kokkos::Impl::HostMirror<Kokkos::HIPSpace>::Space,
Kokkos::HostSpace>::value); Kokkos::HostSpace>::value);
#else
static_assert(std::is_same<Kokkos::Impl::HostMirror<Kokkos::HIPSpace>::Space,
Kokkos::Device<Kokkos::HostSpace::execution_space,
Kokkos::HIPSpace>>::value);
#endif
static_assert( static_assert(
std::is_same<Kokkos::Impl::HostMirror<Kokkos::HIPHostPinnedSpace>::Space, std::is_same<Kokkos::Impl::HostMirror<Kokkos::HIPHostPinnedSpace>::Space,

1
lib/kokkos/master_history.txt
View File

@ -36,3 +36,4 @@ tag: 4.1.00 date: 06:20:2023 master: 62d2b6c8 release: adde1e6a
tag: 4.2.00 date: 11:09:2023 master: 1a3ea28f release: abe01c88 tag: 4.2.00 date: 11:09:2023 master: 1a3ea28f release: abe01c88
tag: 4.2.01 date: 01:30:2024 master: 71a9bcae release: 221e5f7a tag: 4.2.01 date: 01:30:2024 master: 71a9bcae release: 221e5f7a
tag: 4.3.00 date: 04:03:2024 master: e0dc0128 release: f08217a4 tag: 4.3.00 date: 04:03:2024 master: e0dc0128 release: f08217a4
tag: 4.3.01 date: 05:07:2024 master: 486cc745 release: 262d2d6e

55
python/lammps/core.py
View File

@ -269,6 +269,9 @@ class lammps(object):
self.lib.lammps_extract_global_datatype.restype = c_int self.lib.lammps_extract_global_datatype.restype = c_int
self.lib.lammps_extract_compute.argtypes = [c_void_p, c_char_p, c_int, c_int] self.lib.lammps_extract_compute.argtypes = [c_void_p, c_char_p, c_int, c_int]
self.lib.lammps_map_atom.argtypes = [c_void_p, c_void_p]
self.lib.lammps_map_atom.restype = c_int
self.lib.lammps_get_thermo.argtypes = [c_void_p, c_char_p] self.lib.lammps_get_thermo.argtypes = [c_void_p, c_char_p]
self.lib.lammps_get_thermo.restype = c_double self.lib.lammps_get_thermo.restype = c_double
@ -376,12 +379,16 @@ class lammps(object):
narg = 0 narg = 0
cargs = None cargs = None
if cmdargs is not None: if cmdargs is not None:
cmdargs.insert(0,"lammps") myargs = ["lammps".encode()]
narg = len(cmdargs) narg = len(cmdargs) + 1
for i in range(narg): for arg in cmdargs:
if type(cmdargs[i]) is str: if type(arg) is str:
cmdargs[i] = cmdargs[i].encode() myargs.append(arg.encode())
cargs = (c_char_p*(narg+1))(*cmdargs) elif type(arg) is bytes:
myargs.append(arg)
else:
raise TypeError('Unsupported cmdargs type ', type(arg))
cargs = (c_char_p*(narg+1))(*myargs)
cargs[narg] = None cargs[narg] = None
self.lib.lammps_open.argtypes = [c_int, c_char_p*(narg+1), MPI_Comm, c_void_p] self.lib.lammps_open.argtypes = [c_int, c_char_p*(narg+1), MPI_Comm, c_void_p]
else: else:
@ -397,12 +404,16 @@ class lammps(object):
self.comm = self.MPI.COMM_WORLD self.comm = self.MPI.COMM_WORLD
self.opened = 1 self.opened = 1
if cmdargs is not None: if cmdargs is not None:
cmdargs.insert(0,"lammps") myargs = ["lammps".encode()]
narg = len(cmdargs) narg = len(cmdargs) + 1
for i in range(narg): for arg in cmdargs:
if type(cmdargs[i]) is str: if type(arg) is str:
cmdargs[i] = cmdargs[i].encode() myargs.append(arg.encode())
cargs = (c_char_p*(narg+1))(*cmdargs) elif type(arg) is bytes:
myargs.append(arg)
else:
raise TypeError('Unsupported cmdargs type ', type(arg))
cargs = (c_char_p*(narg+1))(*myargs)
cargs[narg] = None cargs[narg] = None
self.lib.lammps_open_no_mpi.argtypes = [c_int, c_char_p*(narg+1), c_void_p] self.lib.lammps_open_no_mpi.argtypes = [c_int, c_char_p*(narg+1), c_void_p]
self.lmp = c_void_p(self.lib.lammps_open_no_mpi(narg,cargs,None)) self.lmp = c_void_p(self.lib.lammps_open_no_mpi(narg,cargs,None))
@ -885,6 +896,8 @@ class lammps(object):
veclen = vec_dict[name] veclen = vec_dict[name]
elif name == 'respa_dt': elif name == 'respa_dt':
veclen = self.extract_global('respa_levels',LAMMPS_INT) veclen = self.extract_global('respa_levels',LAMMPS_INT)
elif name == 'sametag':
veclen = self.extract_setting('nall')
else: else:
veclen = 1 veclen = 1
@ -918,6 +931,24 @@ class lammps(object):
else: return target_type(ptr[0]) else: return target_type(ptr[0])
return None return None
# -------------------------------------------------------------------------
# map global atom ID to local atom index
def map_atom(self, id):
"""Map a global atom ID (aka tag) to the local atom index
This is a wrapper around the :cpp:func:`lammps_map_atom`
function of the C-library interface.
:param id: atom ID
:type id: int
:return: local index
:rtype: int
"""
tag = self.c_tagint(id)
return self.lib.lammps_map_atom(self.lmp, pointer(tag))
# ------------------------------------------------------------------------- # -------------------------------------------------------------------------
# extract per-atom info datatype # extract per-atom info datatype

16
src/BPM/bond_bpm.cpp
View File

@ -14,6 +14,7 @@
#include "bond_bpm.h" #include "bond_bpm.h"
#include "atom.h" #include "atom.h"
#include "citeme.h"
#include "comm.h" #include "comm.h"
#include "domain.h" #include "domain.h"
#include "error.h" #include "error.h"
@ -30,6 +31,19 @@
using namespace LAMMPS_NS; using namespace LAMMPS_NS;
static const char cite_bpm[] =
"BPM bond style: doi:10.1039/D3SM01373A\n\n"
"@Article{Clemmer2024,\n"
" author = {Clemmer, Joel T. and Monti, Joseph M. and Lechman, Jeremy B.},\n"
" title = {A soft departure from jamming: the compaction of deformable\n"
" granular matter under high pressures},\n"
" journal = {Soft Matter},\n"
" year = 2024,\n"
" volume = 20,\n"
" number = 8,\n"
" pages = {1702--1718}\n"
"}\n\n";
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */
BondBPM::BondBPM(LAMMPS *_lmp) : BondBPM::BondBPM(LAMMPS *_lmp) :
@ -55,6 +69,8 @@ BondBPM::BondBPM(LAMMPS *_lmp) :
id_fix_dummy2 = utils::strdup("BPM_DUMMY2"); id_fix_dummy2 = utils::strdup("BPM_DUMMY2");
modify->add_fix(fmt::format("{} all DUMMY ", id_fix_dummy2)); modify->add_fix(fmt::format("{} all DUMMY ", id_fix_dummy2));
if (lmp->citeme) lmp->citeme->add(cite_bpm);
} }
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */

2
src/EXTRA-COMPUTE/compute_stress_cartesian.cpp
View File

@ -386,7 +386,7 @@ void ComputeStressCartesian::compute_array()
if (tag[i] > tag[j]) { if (tag[i] > tag[j]) {
if ((tag[i] + tag[j]) % 2 == 0) continue; if ((tag[i] + tag[j]) % 2 == 0) continue;
} else if (tag[i] < tag[j]) { } else if (tag[i] < tag[j]) {
if ((tag[i] < tag[j]) % 2 == 1) continue; if ((tag[i] + tag[j]) % 2 == 1) continue;
} }
} }

25
src/EXTRA-COMPUTE/compute_stress_mop.cpp
View File

@ -89,7 +89,7 @@ ComputeStressMop::ComputeStressMop(LAMMPS *lmp, int narg, char **arg) : Compute(
error->all(FLERR, "Plane for compute stress/mop is out of bounds"); error->all(FLERR, "Plane for compute stress/mop is out of bounds");
} }
if (pos < (domain->boxlo[dir] + domain->prd_half[dir])) { if (pos < (domain->boxlo[dir] + domain->prd_half[dir])) {
pos1 = pos + domain->prd[dir]; pos1 = pos + domain->prd[dir];
} else { } else {
pos1 = pos - domain->prd[dir]; pos1 = pos - domain->prd[dir];
@ -146,14 +146,14 @@ ComputeStressMop::ComputeStressMop(LAMMPS *lmp, int narg, char **arg) : Compute(
// Error checks: // Error checks:
// 3D only
if (domain->dimension != 3) error->all(FLERR, "Compute stress/mop requires a 3d system");
// orthogonal simulation box // orthogonal simulation box
if (domain->triclinic != 0) if (domain->triclinic != 0)
error->all(FLERR, "Compute stress/mop is incompatible with triclinic simulation box"); error->all(FLERR, "Compute stress/mop is incompatible with triclinic simulation box");
// 2D and pressure calculation in the Z coordinate
if (domain->dimension == 2 && dir == Z)
error->all(FLERR, "Compute stress/mop is incompatible with Z in 2d system");
// Initialize some variables // Initialize some variables
values_local = values_global = vector = nullptr; values_local = values_global = vector = nullptr;
@ -210,10 +210,14 @@ void ComputeStressMop::init()
// Plane area // Plane area
area = 1; if (domain->dimension == 3) {
int i; area = 1;
for (i = 0; i < 3; i++) { int i;
if (i != dir) area = area * domain->prd[i]; for (i = 0; i < 3; i++) {
if (i != dir) area = area * domain->prd[i];
}
} else {
area = (dir == X) ? domain->prd[1] : domain->prd[0];
} }
// Timestep Value // Timestep Value
@ -404,6 +408,7 @@ void ComputeStressMop::compute_pairs()
xj[0] = atom->x[j][0]; xj[0] = atom->x[j][0];
xj[1] = atom->x[j][1]; xj[1] = atom->x[j][1];
xj[2] = atom->x[j][2]; xj[2] = atom->x[j][2];
delx = xi[0] - xj[0]; delx = xi[0] - xj[0];
dely = xi[1] - xj[1]; dely = xi[1] - xj[1];
delz = xi[2] - xj[2]; delz = xi[2] - xj[2];
@ -420,7 +425,7 @@ void ComputeStressMop::compute_pairs()
values_local[m + 1] += fpair * (xi[1] - xj[1]) / area * nktv2p; values_local[m + 1] += fpair * (xi[1] - xj[1]) / area * nktv2p;
values_local[m + 2] += fpair * (xi[2] - xj[2]) / area * nktv2p; values_local[m + 2] += fpair * (xi[2] - xj[2]) / area * nktv2p;
} else if (((xi[dir] < pos) && (xj[dir] > pos)) || } else if (((xi[dir] < pos) && (xj[dir] > pos)) ||
((xi[dir] < pos1) && (xj[dir] > pos1))) { ((xi[dir] < pos1) && (xj[dir] > pos1))) {
pair->single(i, j, itype, jtype, rsq, factor_coul, factor_lj, fpair); pair->single(i, j, itype, jtype, rsq, factor_coul, factor_lj, fpair);
values_local[m] -= fpair * (xi[0] - xj[0]) / area * nktv2p; values_local[m] -= fpair * (xi[0] - xj[0]) / area * nktv2p;
values_local[m + 1] -= fpair * (xi[1] - xj[1]) / area * nktv2p; values_local[m + 1] -= fpair * (xi[1] - xj[1]) / area * nktv2p;

17
src/EXTRA-COMPUTE/compute_stress_mop_profile.cpp
View File

@ -133,8 +133,8 @@ ComputeStressMopProfile::ComputeStressMopProfile(LAMMPS *lmp, int narg, char **a
// 3D only // 3D only
if (domain->dimension < 3) if (domain->dimension == 2 && dir == Z)
error->all(FLERR, "Compute stress/mop/profile incompatible with simulation dimension"); error->all(FLERR, "Compute stress/mop/profile incompatible with Z in 2d system");
// orthogonal simulation box // orthogonal simulation box
@ -198,11 +198,14 @@ void ComputeStressMopProfile::init()
ftm2v = force->ftm2v; ftm2v = force->ftm2v;
// plane area // plane area
if (domain->dimension == 3) {
area = 1; area = 1;
int i; int i;
for (i = 0; i < 3; i++) { for (i = 0; i < 3; i++) {
if (i != dir) area = area * domain->prd[i]; if (i != dir) area = area * domain->prd[i];
}
} else {
area = (dir == X) ? domain->prd[1] : domain->prd[0];
} }
// timestep Value // timestep Value

120
src/EXTRA-FIX/fix_deform_pressure.cpp
View File

@ -110,6 +110,11 @@ FixDeformPressure::FixDeformPressure(LAMMPS *lmp, int narg, char **arg) :
} }
set_extra[index].pgain = utils::numeric(FLERR, arg[iarg + 3], false, lmp); set_extra[index].pgain = utils::numeric(FLERR, arg[iarg + 3], false, lmp);
i += 4; i += 4;
} else if (strcmp(arg[iarg + 1], "erate/rescale") == 0) {
if (iarg + 3 > narg) utils::missing_cmd_args(FLERR, "fix deform/pressure erate/rescale", error);
set[index].style = ERATERS;
set[index].rate = utils::numeric(FLERR, arg[iarg + 2], false, lmp);
i += 3;
} else error->all(FLERR, "Illegal fix deform/pressure command: {}", arg[iarg + 1]); } else error->all(FLERR, "Illegal fix deform/pressure command: {}", arg[iarg + 1]);
} else if (strcmp(arg[iarg], "box") == 0) { } else if (strcmp(arg[iarg], "box") == 0) {
@ -424,16 +429,29 @@ void FixDeformPressure::init()
if (!pressure) if (!pressure)
error->all(FLERR, "Pressure ID {} for fix deform/pressure does not exist", id_press); error->all(FLERR, "Pressure ID {} for fix deform/pressure does not exist", id_press);
} }
// if yz [3] changes and will cause box flip, then xy [5] cannot be changing
// this is b/c the flips would induce continuous changes in xz
// in order to keep the edge vectors of the flipped shape matrix
// an integer combination of the edge vectors of the unflipped shape matrix
// error if style PRESSURE/ERATEER for yz, can't calculate if box flip occurs
if (set[3].style && set[5].style) {
if (flipflag && set[3].style == PRESSURE)
error->all(FLERR, "Fix {} cannot use yz pressure with xy", style);
if (flipflag && set[3].style == ERATERS)
error->all(FLERR, "Fix {} cannot use yz erate/rescale with xy", style);
}
} }
/* ---------------------------------------------------------------------- /* ----------------------------------------------------------------------
compute T,P if needed before integrator starts compute T,P before integrator starts
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
void FixDeformPressure::setup(int /*vflag*/) void FixDeformPressure::setup(int /*vflag*/)
{ {
// trigger virial computation on next timestep // trigger virial computation, if needed, on next timestep
if (pressure_flag) pressure->addstep(update->ntimestep+1); if (pressure_flag) pressure->addstep(update->ntimestep + 1);
} }
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */
@ -446,7 +464,20 @@ void FixDeformPressure::end_of_step()
// set new box size for strain-based dims // set new box size for strain-based dims
if (strain_flag) FixDeform::apply_strain(); if (strain_flag) {
FixDeform::apply_strain();
for (int i = 3; i < 6; i++) {
if (set[i].style == ERATERS) {
double L = domain->zprd;
if (i == 5) L = domain->yprd;
h_rate[i] = set[i].rate * L;
set_extra[i].cumulative_shift += update->dt * h_rate[i];
set[i].tilt_target = set[i].tilt_start + set_extra[i].cumulative_shift;
}
}
}
// set new box size for pressure-based dims // set new box size for pressure-based dims
@ -479,12 +510,33 @@ void FixDeformPressure::end_of_step()
for (int i = 0; i < 3; i++) { for (int i = 0; i < 3; i++) {
set_extra[i].prior_pressure = pressure->vector[i]; set_extra[i].prior_pressure = pressure->vector[i];
set_extra[i].prior_rate = ((set[i].hi_target - set[i].lo_target) / set_extra[i].prior_rate = ((set[i].hi_target - set[i].lo_target) /
(domain->boxhi[i] - domain->boxlo[i]) - 1.0) / update->dt; domain->prd[i] - 1.0) / update->dt;
} }
} }
if (varflag) modify->addstep_compute(update->ntimestep + nevery); if (varflag) modify->addstep_compute(update->ntimestep + nevery);
// If tilting while evolving linear dimension, sum remapping effects
// otherwise, update_domain() will inaccurately use the current
// linear dimension to apply prior remappings
for (int i = 3; i < 6; i++) {
int idenom = 0;
if (i == 3) idenom = 1;
if (set[i].style && (set_box.style || set[idenom].style) && domain->periodicity[idenom]) {
// Add prior remappings. If the box remaps this timestep, don't
// add it yet so update_domain() will first detect the remapping
set[i].tilt_target += set_extra[i].cumulative_remap;
// Update remapping for next timestep
double prd = set[idenom].hi_target - set[idenom].lo_target;
double prdinv = 1.0 / prd;
if (set[i].tilt_target * prdinv < -0.5)
set_extra[i].cumulative_remap += prd;
if (set[i].tilt_target * prdinv > 0.5)
set_extra[i].cumulative_remap -= prd;
}
}
FixDeform::update_domain(); FixDeform::update_domain();
@ -502,7 +554,7 @@ void FixDeformPressure::apply_pressure()
{ {
// If variable pressure, calculate current target // If variable pressure, calculate current target
for (int i = 0; i < 6; i++) for (int i = 0; i < 6; i++)
if (set[i].style == PRESSURE) if (set[i].style == PRESSURE || set[i].style == PMEAN)
if (set_extra[i].pvar_flag) if (set_extra[i].pvar_flag)
set_extra[i].ptarget = input->variable->compute_equal(set_extra[i].pvar); set_extra[i].ptarget = input->variable->compute_equal(set_extra[i].pvar);
@ -556,26 +608,24 @@ void FixDeformPressure::apply_pressure()
h_ratelo[i] = -0.5 * h_rate[i]; h_ratelo[i] = -0.5 * h_rate[i];
double offset = 0.5 * (domain->boxhi[i] - domain->boxlo[i]) * (1.0 + update->dt * h_rate[i]); double shift = domain->prd[i] * update->dt * h_rate[i];
set[i].lo_target = 0.5 * (set[i].lo_start + set[i].hi_start) - offset; set_extra[i].cumulative_shift += shift;
set[i].hi_target = 0.5 * (set[i].lo_start + set[i].hi_start) + offset; set[i].lo_target = set[i].lo_start - 0.5 * set_extra[i].cumulative_shift;
set[i].hi_target = set[i].hi_start + 0.5 * set_extra[i].cumulative_shift;
} }
for (int i = 3; i < 6; i++) { for (int i = 3; i < 6; i++) {
if (set[i].style != PRESSURE) continue; if (set[i].style != PRESSURE) continue;
double L, tilt, pcurrent; double L, pcurrent;
if (i == 3) { if (i == 3) {
L = domain->zprd; L = domain->zprd;
tilt = domain->yz;
pcurrent = tensor[5]; pcurrent = tensor[5];
} else if (i == 4) { } else if (i == 4) {
L = domain->zprd; L = domain->zprd;
tilt = domain->xz + update->dt;
pcurrent = tensor[4]; pcurrent = tensor[4];
} else { } else {
L = domain->yprd; L = domain->yprd;
tilt = domain->xy;
pcurrent = tensor[3]; pcurrent = tensor[3];
} }
@ -592,7 +642,8 @@ void FixDeformPressure::apply_pressure()
if (fabs(h_rate[i]) > max_h_rate) if (fabs(h_rate[i]) > max_h_rate)
h_rate[i] = max_h_rate * h_rate[i] / fabs(h_rate[i]); h_rate[i] = max_h_rate * h_rate[i] / fabs(h_rate[i]);
set[i].tilt_target = tilt + update->dt * h_rate[i]; set_extra[i].cumulative_shift += update->dt * h_rate[i];
set[i].tilt_target = set[i].tilt_start + set_extra[i].cumulative_shift;
} }
} }
@ -629,9 +680,9 @@ void FixDeformPressure::apply_volume()
double dt = update->dt; double dt = update->dt;
double e1i = set_extra[i].prior_rate; double e1i = set_extra[i].prior_rate;
double e2i = set_extra[fixed].prior_rate; double e2i = set_extra[fixed].prior_rate;
double L1i = domain->boxhi[i] - domain->boxlo[i]; double L1i = domain->prd[i];
double L2i = domain->boxhi[fixed] - domain->boxlo[fixed]; double L2i = domain->prd[fixed];
double L3i = domain->boxhi[dynamic1] - domain->boxlo[dynamic1]; double L3i = domain->prd[dynamic1];
double L3 = (set[dynamic1].hi_target - set[dynamic1].lo_target); double L3 = (set[dynamic1].hi_target - set[dynamic1].lo_target);
double Vi = L1i * L2i * L3i; double Vi = L1i * L2i * L3i;
double V = L3 * L1i * L2i; double V = L3 * L1i * L2i;
@ -680,7 +731,7 @@ void FixDeformPressure::apply_volume()
} }
} }
h_rate[i] = (2.0 * shift / (domain->boxhi[i] - domain->boxlo[i]) - 1.0) / update->dt; h_rate[i] = (2.0 * shift / domain->prd[i] - 1.0) / update->dt;
h_ratelo[i] = -0.5 * h_rate[i]; h_ratelo[i] = -0.5 * h_rate[i];
set[i].lo_target = 0.5 * (set[i].lo_start + set[i].hi_start) - shift; set[i].lo_target = 0.5 * (set[i].lo_start + set[i].hi_start) - shift;
@ -742,7 +793,7 @@ void FixDeformPressure::apply_box()
set[i].hi_target = 0.5 * (set[i].lo_start + set[i].hi_start) + shift; set[i].hi_target = 0.5 * (set[i].lo_start + set[i].hi_start) + shift;
// Recalculate h_rate // Recalculate h_rate
h_rate[i] = (set[i].hi_target - set[i].lo_target) / (domain->boxhi[i] - domain->boxlo[i]) - 1.0; h_rate[i] = (set[i].hi_target - set[i].lo_target) / domain->prd[i] - 1.0;
h_rate[i] /= update->dt; h_rate[i] /= update->dt;
h_ratelo[i] = -0.5 * h_rate[i]; h_ratelo[i] = -0.5 * h_rate[i];
} }
@ -767,14 +818,21 @@ void FixDeformPressure::apply_box()
if (fabs(v_rate) > max_h_rate) if (fabs(v_rate) > max_h_rate)
v_rate = max_h_rate * v_rate / fabs(v_rate); v_rate = max_h_rate * v_rate / fabs(v_rate);
scale = (1.0 + update->dt * v_rate);
for (i = 0; i < 3; i++) { for (i = 0; i < 3; i++) {
shift = 0.5 * (set[i].hi_target - set[i].lo_target) * scale; shift = (set[i].hi_target - set[i].lo_target) * update->dt * v_rate;
set[i].lo_target = 0.5 * (set[i].lo_start + set[i].hi_start) - shift; set_extra[6].cumulative_vshift[i] += shift;
set[i].hi_target = 0.5 * (set[i].lo_start + set[i].hi_start) + shift;
if (set[i].style == NONE) {
// Overwrite default targets of current length
set[i].lo_target = set[i].lo_start;
set[i].hi_target = set[i].hi_start;
}
set[i].lo_target -= 0.5 * set_extra[6].cumulative_vshift[i];
set[i].hi_target += 0.5 * set_extra[6].cumulative_vshift[i];
// Recalculate h_rate // Recalculate h_rate
h_rate[i] = (set[i].hi_target - set[i].lo_target) / (domain->boxhi[i] - domain->boxlo[i]) - 1.0; h_rate[i] = (set[i].hi_target - set[i].lo_target) / domain->prd[i] - 1.0;
h_rate[i] /= update->dt; h_rate[i] /= update->dt;
h_ratelo[i] = -0.5 * h_rate[i]; h_ratelo[i] = -0.5 * h_rate[i];
} }
@ -788,7 +846,7 @@ void FixDeformPressure::apply_box()
void FixDeformPressure::write_restart(FILE *fp) void FixDeformPressure::write_restart(FILE *fp)
{ {
if (comm->me == 0) { if (comm->me == 0) {
int size = 9 * sizeof(double) + 7 * sizeof(Set) + 7 * sizeof(SetExtra); int size = 7 * sizeof(Set) + 7 * sizeof(SetExtra);
fwrite(&size, sizeof(int), 1, fp); fwrite(&size, sizeof(int), 1, fp);
fwrite(set, sizeof(Set), 6, fp); fwrite(set, sizeof(Set), 6, fp);
fwrite(&set_box, sizeof(Set), 1, fp); fwrite(&set_box, sizeof(Set), 1, fp);
@ -803,22 +861,16 @@ void FixDeformPressure::write_restart(FILE *fp)
void FixDeformPressure::restart(char *buf) void FixDeformPressure::restart(char *buf)
{ {
int n = 0; int n = 0;
auto list = (double *) buf;
for (int i = 0; i < 6; i++)
h_rate[i] = list[n++];
for (int i = 0; i < 3; i++)
h_ratelo[i] = list[n++];
n = n * sizeof(double);
int samestyle = 1; int samestyle = 1;
Set *set_restart = (Set *) &buf[n]; Set *set_restart = (Set *) buf;
for (int i = 0; i < 6; ++i) { for (int i = 0; i < 6; ++i) {
// restore data from initial state // restore data from initial state
set[i].lo_initial = set_restart[i].lo_initial; set[i].lo_initial = set_restart[i].lo_initial;
set[i].hi_initial = set_restart[i].hi_initial; set[i].hi_initial = set_restart[i].hi_initial;
set[i].vol_initial = set_restart[i].vol_initial; set[i].vol_initial = set_restart[i].vol_initial;
set[i].tilt_initial = set_restart[i].tilt_initial; set[i].tilt_initial = set_restart[i].tilt_initial;
// check if style settings are consistent (should do the whole set?)
// check if style settings are consistent
if (set[i].style != set_restart[i].style) if (set[i].style != set_restart[i].style)
samestyle = 0; samestyle = 0;
if (set[i].substyle != set_restart[i].substyle) if (set[i].substyle != set_restart[i].substyle)

3
src/EXTRA-FIX/fix_deform_pressure.h
View File

@ -51,6 +51,9 @@ class FixDeformPressure : public FixDeform {
struct SetExtra { struct SetExtra {
double ptarget, pgain; double ptarget, pgain;
double prior_pressure, prior_rate; double prior_pressure, prior_rate;
double cumulative_shift;
double cumulative_vshift[3];
double cumulative_remap;
int saved; int saved;
char *pstr; char *pstr;
int pvar, pvar_flag; int pvar, pvar_flag;

61
src/EXTRA-FIX/fix_nonaffine_displacement.cpp
View File

@ -46,6 +46,8 @@ enum { TYPE, RADIUS, CUSTOM };
enum { INTEGRATED, D2MIN }; enum { INTEGRATED, D2MIN };
enum { FIXED, OFFSET, UPDATE }; enum { FIXED, OFFSET, UPDATE };
static constexpr double EPSILON = 1.0e-15;
static const char cite_nonaffine_d2min[] = static const char cite_nonaffine_d2min[] =
"@article{PhysRevE.57.7192,\n" "@article{PhysRevE.57.7192,\n"
" title = {Dynamics of viscoplastic deformation in amorphous solids},\n" " title = {Dynamics of viscoplastic deformation in amorphous solids},\n"
@ -66,7 +68,7 @@ static const char cite_nonaffine_d2min[] =
FixNonaffineDisplacement::FixNonaffineDisplacement(LAMMPS *lmp, int narg, char **arg) : FixNonaffineDisplacement::FixNonaffineDisplacement(LAMMPS *lmp, int narg, char **arg) :
Fix(lmp, narg, arg), id_fix(nullptr), fix(nullptr), D2min(nullptr), X(nullptr), Y(nullptr), Fix(lmp, narg, arg), id_fix(nullptr), fix(nullptr), D2min(nullptr), X(nullptr), Y(nullptr),
F(nullptr), norm(nullptr) F(nullptr), norm(nullptr), singular(nullptr)
{ {
if (narg < 4) utils::missing_cmd_args(FLERR,"fix nonaffine/displacement", error); if (narg < 4) utils::missing_cmd_args(FLERR,"fix nonaffine/displacement", error);
@ -74,6 +76,8 @@ FixNonaffineDisplacement::FixNonaffineDisplacement(LAMMPS *lmp, int narg, char *
if (nevery <= 0) error->all(FLERR,"Illegal nevery value {} in fix nonaffine/displacement", nevery); if (nevery <= 0) error->all(FLERR,"Illegal nevery value {} in fix nonaffine/displacement", nevery);
reference_timestep = update_timestep = offset_timestep = -1; reference_timestep = update_timestep = offset_timestep = -1;
z_min = 0;
int iarg = 4; int iarg = 4;
if (strcmp(arg[iarg], "integrated") == 0) { if (strcmp(arg[iarg], "integrated") == 0) {
nad_style = INTEGRATED; nad_style = INTEGRATED;
@ -117,6 +121,16 @@ FixNonaffineDisplacement::FixNonaffineDisplacement(LAMMPS *lmp, int narg, char *
if ((offset_timestep <= 0) || (offset_timestep > nevery)) if ((offset_timestep <= 0) || (offset_timestep > nevery))
error->all(FLERR, "Illegal offset timestep {} in fix nonaffine/displacement", arg[iarg + 1]); 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]); } else error->all(FLERR,"Illegal reference style {} in fix nonaffine/displacement", arg[iarg]);
iarg += 2;
while (iarg < narg) {
if (strcmp(arg[iarg], "z/min") == 0) {
if (iarg + 2 > narg) utils::missing_cmd_args(FLERR,"fix nonaffine/displacement", error);
z_min = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
if (z_min < 0) error->all(FLERR, "Minimum coordination must be positive");
iarg += 2;
} else error->all(FLERR,"Illegal keyword {} in fix nonaffine/displacement", arg[iarg]);
}
if (nad_style == D2MIN) if (nad_style == D2MIN)
if (cut_style == RADIUS && (!atom->radius_flag)) if (cut_style == RADIUS && (!atom->radius_flag))
@ -151,6 +165,7 @@ FixNonaffineDisplacement::~FixNonaffineDisplacement()
memory->destroy(Y); memory->destroy(Y);
memory->destroy(F); memory->destroy(F);
memory->destroy(norm); memory->destroy(norm);
memory->destroy(singular);
memory->destroy(D2min); memory->destroy(D2min);
} }
@ -395,6 +410,7 @@ void FixNonaffineDisplacement::calculate_D2Min()
} }
} }
norm[i] = 0; norm[i] = 0;
singular[i] = 0;
D2min[i] = 0; D2min[i] = 0;
} }
@ -471,14 +487,29 @@ void FixNonaffineDisplacement::calculate_D2Min()
} }
if (dim == 3) { if (dim == 3) {
invert3(Y_tmp, Y_inv); denom = det3(Y_tmp);
if (fabs(denom) < EPSILON) {
singular[i] = 1;
for (j = 0; j < 3; j++)
for (k = 0; k < 3; k++)
Y_inv[j][k] = 0.0;
} else {
invert3(Y_tmp, Y_inv);
}
} else { } else {
denom = Y_tmp[0][0] * Y_tmp[1][1] - Y_tmp[0][1] * Y_tmp[1][0]; 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; if (fabs(denom) < EPSILON) {
Y_inv[0][0] = Y_tmp[1][1] * denom; singular[i] = 1;
Y_inv[0][1] = -Y_tmp[0][1] * denom; for (j = 0; j < 2; j++)
Y_inv[1][0] = -Y_tmp[1][0] * denom; for (k = 0; k < 2; k++)
Y_inv[1][1] = Y_tmp[0][0] * denom; Y_inv[j][k] = 0.0;
} else {
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); times3(X_tmp, Y_inv, F_tmp);
@ -559,10 +590,16 @@ void FixNonaffineDisplacement::calculate_D2Min()
for (i = 0; i < nlocal; i++) { for (i = 0; i < nlocal; i++) {
if (!(mask[i] & groupbit)) continue; if (!(mask[i] & groupbit)) continue;
if (norm[i] != 0) if (norm[i] < z_min || singular[i] == 1) {
D2min[i] /= norm[i]; if (norm[i] >= z_min)
else error->warning(FLERR, "Singular matrix detected for atom {}, defaulting output to zero", atom->tag[i]);
D2min[i] = 0.0; array_atom[i][0] = 0.0;
array_atom[i][1] = 0.0;
array_atom[i][2] = 0.0;
continue;
}
D2min[i] /= norm[i];
for (j = 0; j < 3; j++) for (j = 0; j < 3; j++)
for (k = 0; k < 3; k++) for (k = 0; k < 3; k++)
@ -743,10 +780,12 @@ void FixNonaffineDisplacement::grow_arrays(int nmax_new)
memory->destroy(F); memory->destroy(F);
memory->destroy(D2min); memory->destroy(D2min);
memory->destroy(norm); memory->destroy(norm);
memory->destroy(singular);
memory->create(X, nmax, 3, 3, "fix_nonaffine_displacement:X"); memory->create(X, nmax, 3, 3, "fix_nonaffine_displacement:X");
memory->create(Y, nmax, 3, 3, "fix_nonaffine_displacement:Y"); memory->create(Y, nmax, 3, 3, "fix_nonaffine_displacement:Y");
memory->create(F, nmax, 3, 3, "fix_nonaffine_displacement:F"); memory->create(F, nmax, 3, 3, "fix_nonaffine_displacement:F");
memory->create(D2min, nmax, "fix_nonaffine_displacement:D2min"); memory->create(D2min, nmax, "fix_nonaffine_displacement:D2min");
memory->create(norm, nmax, "fix_nonaffine_displacement:norm"); memory->create(norm, nmax, "fix_nonaffine_displacement:norm");
memory->create(singular, nmax, "fix_nonaffine_displacement:singular");
} }
} }

4
src/EXTRA-FIX/fix_nonaffine_displacement.h
View File

@ -48,12 +48,12 @@ class FixNonaffineDisplacement : public Fix {
int nmax, comm_flag; int nmax, comm_flag;
int nad_style, cut_style; int nad_style, cut_style;
int reference_style, offset_timestep, reference_timestep, update_timestep; int reference_style, offset_timestep, reference_timestep, update_timestep;
int reference_saved; int reference_saved, z_min;
double cutoff_custom, cutsq_custom, mycutneigh; double cutoff_custom, cutsq_custom, mycutneigh;
double xprd0, yprd0, zprd0, xprd0_half, yprd0_half, zprd0_half, xy0, xz0, yz0; double xprd0, yprd0, zprd0, xprd0_half, yprd0_half, zprd0_half, xy0, xz0, yz0;
double *D2min, ***X, ***Y, ***F; double *D2min, ***X, ***Y, ***F;
int *norm; int *norm, *singular;
class NeighList *list; // half neighbor list class NeighList *list; // half neighbor list

1
src/EXTRA-FIX/fix_spring_rg.cpp
View File

@ -46,6 +46,7 @@ FixSpringRG::FixSpringRG(LAMMPS *lmp, int narg, char **arg) :
restart_global = 1; restart_global = 1;
scalar_flag = 1; scalar_flag = 1;
extscalar = 0;
restart_global = 1; restart_global = 1;
dynamic_group_allow = 1; dynamic_group_allow = 1;
respa_level_support = 1; respa_level_support = 1;

3
src/GRANULAR/fix_heat_flow.cpp
View File

@ -16,6 +16,7 @@
#include "atom.h" #include "atom.h"
#include "comm.h" #include "comm.h"
#include "error.h" #include "error.h"
#include "force.h"
#include "memory.h" #include "memory.h"
#include "modify.h" #include "modify.h"
#include "update.h" #include "update.h"
@ -127,7 +128,7 @@ void FixHeatFlow::final_integrate()
if (igroup == atom->firstgroup) nlocal = atom->nfirst; if (igroup == atom->firstgroup) nlocal = atom->nfirst;
// add ghost contributions to heatflow if first instance of fix // add ghost contributions to heatflow if first instance of fix
if (first_flag) comm->reverse_comm(this); if (force->newton_pair && first_flag) comm->reverse_comm(this);
if (rmass) { if (rmass) {
for (int i = 0; i < nlocal; i++) for (int i = 0; i < nlocal; i++)

1
src/GRANULAR/fix_pour.cpp
View File

@ -59,6 +59,7 @@ FixPour::FixPour(LAMMPS *lmp, int narg, char **arg) :
if (lmp->kokkos) error->all(FLERR, "Cannot yet use fix pour with the KOKKOS package"); if (lmp->kokkos) error->all(FLERR, "Cannot yet use fix pour with the KOKKOS package");
scalar_flag = 1; scalar_flag = 1;
extscalar = 0;
time_depend = 1; time_depend = 1;
if (!atom->radius_flag || !atom->rmass_flag) if (!atom->radius_flag || !atom->rmass_flag)

35
src/GRANULAR/gran_sub_mod_damping.cpp
View File

@ -16,16 +16,23 @@
#include "gran_sub_mod_normal.h" #include "gran_sub_mod_normal.h"
#include "granular_model.h" #include "granular_model.h"
#include "math_special.h" #include "math_special.h"
#include "math_const.h"
#include <cmath>
#include <cmath> #include <cmath>
using namespace LAMMPS_NS; using namespace LAMMPS_NS;
using namespace Granular_NS; using namespace Granular_NS;
using namespace MathConst;
using MathSpecial::cube; using MathSpecial::cube;
using MathSpecial::powint; using MathSpecial::powint;
using MathSpecial::square; using MathSpecial::square;
static constexpr double TWOROOTFIVEBYSIX = 1.82574185835055380345; // 2/sqrt(5/6)
static constexpr double ROOTTHREEBYTWO = 1.22474487139158894067; // sqrt(3/2)
/* ---------------------------------------------------------------------- /* ----------------------------------------------------------------------
Default damping model Default damping model
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
@ -141,3 +148,31 @@ double GranSubModDampingTsuji::calculate_forces()
damp_prefactor = damp * sqrt(sqrt1); damp_prefactor = damp * sqrt(sqrt1);
return -damp_prefactor * gm->vnnr; return -damp_prefactor * gm->vnnr;
} }
/* ----------------------------------------------------------------------
Coefficient of restitution damping
------------------------------------------------------------------------- */
GranSubModDampingCoeffRestitution::GranSubModDampingCoeffRestitution(GranularModel *gm, LAMMPS *lmp) :
GranSubModDamping(gm, lmp)
{
}
void GranSubModDampingCoeffRestitution::init()
{
// Calculate prefactor, assume Hertzian as default
double cor = gm->normal_model->get_damp();
double logcor = log(cor);
if (gm->normal_model->name == "hooke") {
damp = -2 * logcor / sqrt(MY_PI * MY_PI + logcor * logcor);
} else {
damp = -ROOTTHREEBYTWO * TWOROOTFIVEBYSIX * logcor;
damp /= sqrt(MY_PI * MY_PI + logcor * logcor);
}
}
double GranSubModDampingCoeffRestitution::calculate_forces()
{
damp_prefactor = damp * sqrt(gm->meff * gm->Fnormal / gm->delta);
return -damp_prefactor * gm->vnnr;
}

12
src/GRANULAR/gran_sub_mod_damping.h
View File

@ -18,6 +18,7 @@ GranSubModStyle(velocity,GranSubModDampingVelocity,DAMPING);
GranSubModStyle(mass_velocity,GranSubModDampingMassVelocity,DAMPING); GranSubModStyle(mass_velocity,GranSubModDampingMassVelocity,DAMPING);
GranSubModStyle(viscoelastic,GranSubModDampingViscoelastic,DAMPING); GranSubModStyle(viscoelastic,GranSubModDampingViscoelastic,DAMPING);
GranSubModStyle(tsuji,GranSubModDampingTsuji,DAMPING); GranSubModStyle(tsuji,GranSubModDampingTsuji,DAMPING);
GranSubModStyle(coeff_restitution,GranSubModDampingCoeffRestitution,DAMPING);
// clang-format on // clang-format on
#else #else
@ -84,6 +85,17 @@ namespace Granular_NS {
double calculate_forces() override; double calculate_forces() override;
}; };
/* ---------------------------------------------------------------------- */
class GranSubModDampingCoeffRestitution : public GranSubModDamping {
public:
GranSubModDampingCoeffRestitution(class GranularModel *, class LAMMPS *);
void init() override;
double calculate_forces() override;
};
/* ---------------------------------------------------------------------- */
} // namespace Granular_NS } // namespace Granular_NS
} // namespace LAMMPS_NS } // namespace LAMMPS_NS

3
src/GRANULAR/gran_sub_mod_normal.h
View File

@ -38,7 +38,7 @@ namespace Granular_NS {
virtual double calculate_contact_radius(); virtual double calculate_contact_radius();
virtual double calculate_forces() = 0; virtual double calculate_forces() = 0;
double get_cohesive_flag() const { return cohesive_flag; } int get_cohesive_flag() const { return cohesive_flag; }
double get_damp() const { return damp; } double get_damp() const { return damp; }
double get_emod() const { return Emod; } double get_emod() const { return Emod; }
double get_fncrit() const { return Fncrit; } double get_fncrit() const { return Fncrit; }
@ -49,6 +49,7 @@ namespace Granular_NS {
protected: protected:
double damp; // argument historically needed by damping double damp; // argument historically needed by damping
// typically (but not always) equals eta_n0
double Emod, poiss; double Emod, poiss;
double Fncrit; double Fncrit;
int material_properties, cohesive_flag; int material_properties, cohesive_flag;

12
src/GRANULAR/granular_model.cpp
View File

@ -216,9 +216,15 @@ int GranularModel::define_classic_model(char **arg, int iarg, int narg)
// manually parse coeffs // manually parse coeffs
normal_model->coeffs[0] = kn; normal_model->coeffs[0] = kn;
normal_model->coeffs[1] = gamman; normal_model->coeffs[1] = gamman;
tangential_model->coeffs[0] = kt;
tangential_model->coeffs[1] = gammat / gamman; if (tangential_model->num_coeffs == 2) {
tangential_model->coeffs[2] = xmu; tangential_model->coeffs[0] = gammat / gamman;
tangential_model->coeffs[1] = xmu;
} else {
tangential_model->coeffs[0] = kt;
tangential_model->coeffs[1] = gammat / gamman;
tangential_model->coeffs[2] = xmu;
}
normal_model->coeffs_to_local(); normal_model->coeffs_to_local();
tangential_model->coeffs_to_local(); tangential_model->coeffs_to_local();

2
src/GRANULAR/pair_granular.cpp
View File

@ -769,7 +769,7 @@ double PairGranular::single(int i, int j, int itype, int jtype,
// apply forces & torques // apply forces & torques
// Calculate normal component, normalized by r // Calculate normal component, normalized by r
fforce = model->Fnormal * model->rinv; fforce = model->Fntot * model->rinv;
// set single_extra quantities // set single_extra quantities
svector[0] = model->fs[0]; svector[0] = model->fs[0];

2
src/KOKKOS/Install.sh
View File

@ -86,6 +86,8 @@ action bond_fene_kokkos.cpp bond_fene.cpp
action bond_fene_kokkos.h bond_fene.h action bond_fene_kokkos.h bond_fene.h
action bond_harmonic_kokkos.cpp bond_harmonic.cpp action bond_harmonic_kokkos.cpp bond_harmonic.cpp
action bond_harmonic_kokkos.h bond_harmonic.h action bond_harmonic_kokkos.h bond_harmonic.h
action bond_hybrid_kokkos.cpp bond_hybrid.cpp
action bond_hybrid_kokkos.h bond_hybrid.h
action comm_kokkos.cpp action comm_kokkos.cpp
action comm_kokkos.h action comm_kokkos.h
action comm_tiled_kokkos.cpp action comm_tiled_kokkos.cpp

Some files were not shown because too many files have changed in this diff Show More