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1
doc/src/Howto.rst
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@ -66,6 +66,7 @@ Force fields howto
:name: force_howto
:maxdepth: 1
Howto_FFgeneral
Howto_bioFF
Howto_amoeba
Howto_tip3p

55
doc/src/Howto_FFgeneral.rst Normal file
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@ -0,0 +1,55 @@
Some general force field considerations
=======================================
A compact summary of the concepts, definitions, and properties of force
fields with explicit bonded interactions (like the ones discussed in
this HowTo) is given in :ref:`(Gissinger) <Typelabel2>`.
A force field has 2 parts: the formulas that define its potential
functions and the coefficients used for a particular system. To assign
parameters it is first required to assign atom types. Those are not
only based on the elements, but also on the chemical environment due to
the atoms bound to them. This often follows the chemical concept of
*functional groups*. Example: a carbon atom bound with a single bond to
a single OH-group (alcohol) would be a different atom type than a carbon
atom bound to a methyl CH3 group (aliphatic carbon). The atom types
usually then determine the non-bonded Lennard-Jones parameters and the
parameters for bonds, angles, dihedrals, and impropers. On top of that,
partial charges have to be applied. Those are usually independent of
the atom types and are determined either for groups of atoms called
residues with some fitting procedure based on quantum mechanical
calculations, or based on some increment system that add or subtract
increments from the partial charge of an atom based on the types of
the neighboring atoms.
Force fields differ in the strategies they employ to determine the
parameters and charge distribution in how generic or specific they are
which in turn has an impact on the accuracy (compare for example
CGenFF to CHARMM and GAFF to Amber). Because of the different
strategies, it is not a good idea to use a mix of parameters from
different force field *families* (like CHARMM, Amber, or GROMOS)
and that extends to the parameters for the solvent, especially
water. The publication describing the parameterization of a force
field will describe which water model to use. Changing the water
model usually leads to overall worse results (even if it may improve
on the water itself).
In addition, one has to consider that *families* of force fields like
CHARMM, Amber, OPLS, or GROMOS have evolved over time and thus provide
different *revisions* of the force field parameters. These often
corresponds to changes in the functional form or the parameterization
strategies. This may also result in changes required for simulation
settings like the preferred cutoff or how Coulomb interactions are
computed (cutoff, smoothed/shifted cutoff, or long-range with Ewald
summation or equivalent). Unless explicitly stated in the publication
describing the force field, the Coulomb interaction cannot be chosen at
will but must match the revision of the force field. That said,
liberties may be taken during the initial equilibration of a system to
speed up the process, but not for production simulations.
----------
.. _Typelabel2:
**(Gissinger)** J. R. Gissinger, I. Nikiforov, Y. Afshar, B. Waters, M. Choi, D. S. Karls, A. Stukowski, W. Im, H. Heinz, A. Kohlmeyer, and E. B. Tadmor, J Phys Chem B, 128, 3282-3297 (2024).

38
doc/src/Howto_bioFF.rst
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@ -1,22 +1,16 @@
CHARMM, AMBER, COMPASS, DREIDING, and OPLS force fields
=======================================================
A compact summary of the concepts, definitions, and properties of
force fields with explicit bonded interactions (like the ones discussed
in this HowTo) is given in :ref:`(Gissinger) <Typelabel2>`.
A force field has 2 parts: the formulas that define it and the
coefficients used for a particular system. Here we only discuss
formulas implemented in LAMMPS that correspond to formulas commonly used
in the CHARMM, AMBER, COMPASS, and DREIDING force fields. Setting
coefficients is done either from special sections in an input data file
via the :doc:`read_data <read_data>` command or in the input script with
commands like :doc:`pair_coeff <pair_coeff>` or :doc:`bond_coeff
<bond_coeff>` and so on. See the :doc:`Tools <Tools>` doc page for
additional tools that can use CHARMM, AMBER, or Materials Studio
generated files to assign force field coefficients and convert their
output into LAMMPS input. LAMMPS input scripts can also be generated by
`charmm-gui.org <https://charmm-gui.org/>`_.
Here we only discuss formulas implemented in LAMMPS that correspond to
formulas commonly used in the CHARMM, AMBER, COMPASS, and DREIDING force
fields. Setting coefficients is done either from special sections in an
input data file via the :doc:`read_data <read_data>` command or in the
input script with commands like :doc:`pair_coeff <pair_coeff>` or
:doc:`bond_coeff <bond_coeff>` and so on. See the :doc:`Tools <Tools>`
doc page for additional tools that can use CHARMM, AMBER, or Materials
Studio generated files to assign force field coefficients and convert
their output into LAMMPS input. LAMMPS input scripts can also be
generated by `charmm-gui.org <https://charmm-gui.org/>`_.
CHARMM and AMBER
----------------
@ -203,9 +197,11 @@ rather than individual force constants and geometric parameters that
depend on the particular combinations of atoms involved in the bond,
angle, or torsion terms. DREIDING has an :doc:`explicit hydrogen bond
term <pair_hbond_dreiding>` to describe interactions involving a
hydrogen atom on very electronegative atoms (N, O, F). Unlike CHARMM
or AMBER, the DREIDING force field has not been parameterized for
considering solvents (like water).
hydrogen atom on very electronegative atoms (N, O, F). Unlike CHARMM or
AMBER, the DREIDING force field has not been parameterized for
considering solvents (like water) and has no rules for assigning
(partial) charges. That will seriously limit its accuracy when used for
simulating systems where those matter.
See :ref:`(Mayo) <howto-Mayo>` for a description of the DREIDING force field
@ -272,10 +268,6 @@ compatible with a subset of OPLS interactions.
----------
.. _Typelabel2:
**(Gissinger)** J. R. Gissinger, I. Nikiforov, Y. Afshar, B. Waters, M. Choi, D. S. Karls, A. Stukowski, W. Im, H. Heinz, A. Kohlmeyer, and E. B. Tadmor, J Phys Chem B, 128, 3282-3297 (2024).
.. _howto-MacKerell:
**(MacKerell)** MacKerell, Bashford, Bellott, Dunbrack, Evanseck, Field, Fischer, Gao, Guo, Ha, et al (1998). J Phys Chem, 102, 3586 . https://doi.org/10.1021/jp973084f

4
doc/src/Howto_spc.rst
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@ -1,5 +1,5 @@
SPC water model
===============
SPC and SPC/E water model
=========================
The SPC water model specifies a 3-site rigid water molecule with
charges and Lennard-Jones parameters assigned to each of the three atoms.

129
doc/src/Howto_tip4p.rst
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@ -1,5 +1,5 @@
TIP4P water model
=================
TIP4P and OPC water models
==========================
The four-point TIP4P rigid water model extends the traditional
:doc:`three-point TIP3P <Howto_tip3p>` model by adding an additional
@ -9,9 +9,11 @@ the oxygen along the bisector of the HOH bond angle. A bond style of
:doc:`harmonic <bond_harmonic>` and an angle style of :doc:`harmonic
<angle_harmonic>` or :doc:`charmm <angle_charmm>` should also be used.
In case of rigid bonds also bond style :doc:`zero <bond_zero>` and angle
style :doc:`zero <angle_zero>` can be used.
style :doc:`zero <angle_zero>` can be used. Very similar to the TIP4P
model is the OPC water model. It can be realized the same way as TIP4P
but has different geometry and force field parameters.
There are two ways to implement TIP4P water in LAMMPS:
There are two ways to implement TIP4P-like water in LAMMPS:
#. Use a specially written pair style that uses the :ref:`TIP3P geometry
<tip3p_molecule>` without the point M. The point M location is then
@ -21,7 +23,10 @@ There are two ways to implement TIP4P water in LAMMPS:
computationally very efficient, but the charge distribution in space
is only correct within the tip4p labeled styles. So all other
computations using charges will "see" the negative charge incorrectly
on the oxygen atom.
located on the oxygen atom unless they are specially written for using
the TIP4P geometry internally as well, e.g. :doc:`compute dipole/tip4p
<compute_dipole>`, :doc:`fix efield/tip4p <fix_efield>`, or
:doc:`kspace_style pppm/tip4p <kspace_style>`.
This can be done with the following pair styles for Coulomb with a cutoff:
@ -68,77 +73,90 @@ TIP4P/2005 model :ref:`(Abascal2) <Abascal2>` and a version of TIP4P
parameters adjusted for use with a long-range Coulombic solver
(e.g. Ewald or PPPM in LAMMPS). Note that for implicit TIP4P models the
OM distance is specified in the :doc:`pair_style <pair_style>` command,
not as part of the pair coefficients.
not as part of the pair coefficients. Also parameters for the OPC
model (:ref:`Izadi <Izadi>`) are provided.
.. list-table::
:header-rows: 1
:widths: 36 19 13 15 17
:widths: 40 12 12 14 11 11
* - Parameter
- TIP4P (original)
- TIP4P/Ice
- TIP4P/2005
- TIP4P (Ewald)
- OPC
* - O mass (amu)
- 15.9994
- 15.9994
- 15.9994
- 15.9994
- 15.9994
* - H mass (amu)
- 1.008
- 1.008
- 1.008
- 1.008
- 1.008
* - O or M charge (:math:`e`)
- -1.040
- -1.1794
- -1.1128
- -1.04844
- -1.3582
* - H charge (:math:`e`)
- 0.520
- 0.5897
- 0.5564
- 0.52422
- 0.6791
* - LJ :math:`\epsilon` of OO (kcal/mole)
- 0.1550
- 0.21084
- 0.1852
- 0.16275
- 0.21280
* - LJ :math:`\sigma` of OO (:math:`\AA`)
- 3.1536
- 3.1668
- 3.1589
- 3.16435
- 3.1660
* - LJ :math:`\epsilon` of HH, MM, OH, OM, HM (kcal/mole)
- 0.0
- 0.0
- 0.0
- 0.0
- 0.0
* - LJ :math:`\sigma` of HH, MM, OH, OM, HM (:math:`\AA`)
- 1.0
- 1.0
- 1.0
- 1.0
- 1.0
* - :math:`r_0` of OH bond (:math:`\AA`)
- 0.9572
- 0.9572
- 0.9572
- 0.9572
- 0.8724
* - :math:`\theta_0` of HOH angle
- 104.52\ :math:`^{\circ}`
- 104.52\ :math:`^{\circ}`
- 104.52\ :math:`^{\circ}`
- 104.52\ :math:`^{\circ}`
- 103.60\ :math:`^{\circ}`
* - OM distance (:math:`\AA`)
- 0.15
- 0.1577
- 0.1546
- 0.1250
- 0.1594
Note that the when using the TIP4P pair style, the neighbor list cutoff
Note that the when using a TIP4P pair style, the neighbor list cutoff
for Coulomb interactions is effectively extended by a distance 2 \* (OM
distance), to account for the offset distance of the fictitious charges
on O atoms in water molecules. Thus it is typically best in an
on O atoms in water molecules. Thus, it is typically best in an
efficiency sense to use a LJ cutoff >= Coulomb cutoff + 2\*(OM
distance), to shrink the size of the neighbor list. This leads to
slightly larger cost for the long-range calculation, so you can test the
@ -192,6 +210,94 @@ file changed):
run 20000
write_data tip4p-implicit.data nocoeff
When constructing an OPC model, we cannot use the ``tip3p.mol`` file due
to the different geometry. Below is a molecule file providing the 3
sites of an implicit OPC geometry for use with TIP4P styles. Note, that
the "Shake" and "Special" sections are missing here. Those will be
auto-generated by LAMMPS when the molecule file is loaded *after* the
simulation box has been created. These sections are required only when
the molecule file is loaded *before*.
.. _opc3p_molecule:
.. code-block::
# Water molecule. 3 point geometry for OPC model
3 atoms
2 bonds
1 angles
Coords
1 0.00000 -0.06037 0.00000
2 0.68558 0.50250 0.00000
3 -0.68558 0.50250 0.00000
Types
1 1 # O
2 2 # H
3 2 # H
Charges
1 -1.3582
2 0.6791
3 0.6791
Bonds
1 1 1 2
2 1 1 3
Angles
1 1 2 1 3
Below is a LAMMPS input file using the implicit method to implement
the OPC model using the molecule file from above and including the
PPPM long-range Coulomb solver.
.. code-block:: LAMMPS
units real
atom_style full
region box block -5 5 -5 5 -5 5
create_box 2 box bond/types 1 angle/types 1 &
extra/bond/per/atom 2 extra/angle/per/atom 1 extra/special/per/atom 2
mass 1 15.9994
mass 2 1.008
pair_style lj/cut/tip4p/long 1 2 1 1 0.1594 12.0
pair_coeff 1 1 0.2128 3.166
pair_coeff 2 2 0.0 1.0
bond_style zero
bond_coeff 1 0.8724
angle_style zero
angle_coeff 1 103.6
kspace_style pppm/tip4p 1.0e-5
molecule water opc3p.mol # this file has the OPC geometry but is without M
create_atoms 0 random 33 34564 NULL mol water 25367 overlap 1.33
fix rigid all shake 0.001 10 10000 b 1 a 1
minimize 0.0 0.0 1000 10000
reset_timestep 0
timestep 1.0
velocity all create 300.0 5463576
fix integrate all nvt temp 300 300 100.0
thermo_style custom step temp press etotal pe
thermo 1000
run 20000
write_data opc-implicit.data nocoeff
Below is the code for a LAMMPS input file using the explicit method and
a TIP4P molecule file. Because of using :doc:`fix rigid/small
<fix_rigid>` no bonds need to be defined and thus no extra storage needs
@ -279,3 +385,8 @@ Phys, 79, 926 (1983).
**(Abascal2)** Abascal, J Chem Phys, 123, 234505 (2005)
https://doi.org/10.1063/1.2121687
.. _Izadi:
**(Izadi)** Izadi, Anandakrishnan, Onufriev, J. Phys. Chem. Lett., 5, 21, 3863 (2014)
https://doi.org/10.1021/jz501780a

5
doc/src/Intro_authors.rst
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@ -84,8 +84,9 @@ lammps.org". General questions about LAMMPS should be posted in the
\normalsize
Past developers include Paul Crozier and Mark Stevens, both at SNL,
and Ray Shan, now at Materials Design.
Past core developers include Paul Crozier and Mark Stevens, both at SNL,
and Ray Shan while at SNL and later at Materials Design, now at Thermo
Fisher Scientific.
----------

25
doc/src/Intro_portability.rst
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@ -28,8 +28,9 @@ Build systems
LAMMPS can be compiled from source code using a (traditional) build
system based on shell scripts, a few shell utilities (grep, sed, cat,
tr) and the GNU make program. This requires running within a Bourne
shell (``/bin/sh``). Alternatively, a build system with different back
ends can be created using CMake. CMake must be at least version 3.16.
shell (``/bin/sh`` or ``/bin/bash``). Alternatively, a build system
with different back ends can be created using CMake. CMake must be
at least version 3.16.
Operating systems
^^^^^^^^^^^^^^^^^
@ -40,11 +41,18 @@ Also, compilation and correct execution on macOS and Windows (using
Microsoft Visual C++) is checked automatically for the largest part of
the source code. Some (optional) features are not compatible with all
operating systems, either through limitations of the corresponding
LAMMPS source code or through incompatibilities of source code or
build system of required external libraries or packages.
LAMMPS source code or through incompatibilities or build system
limitations of required external libraries or packages.
Executables for Windows may be created natively using either Cygwin or
Visual Studio or with a Linux to Windows MinGW cross-compiler.
Executables for Windows may be created either natively using Cygwin,
MinGW, Intel, Clang, or Microsoft Visual C++ compilers, or with a Linux
to Windows MinGW cross-compiler. Native compilation is supported using
Microsoft Visual Studio or a terminal window (using the CMake build
system).
Executables for macOS may be created either using Xcode or GNU compilers
installed with Homebrew. In the latter case, building of LAMMPS through
Homebrew instead of a manual compile is also possible.
Additionally, FreeBSD and Solaris have been tested successfully to
run LAMMPS and produce results consistent with those on Linux.
@ -61,8 +69,9 @@ CPU architectures
^^^^^^^^^^^^^^^^^
The primary CPU architecture for running LAMMPS is 64-bit x86, but also
32-bit x86, and 64-bit ARM and PowerPC (64-bit, Little Endian) are
regularly tested.
64-bit ARM and PowerPC (64-bit, Little Endian) are currently regularly
tested. Further architectures are tested by Linux distributions that
bundle LAMMPS.
Portability compliance
^^^^^^^^^^^^^^^^^^^^^^

30
doc/src/compute_bond_local.rst
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@ -64,20 +64,32 @@ All these properties are computed for the pair of atoms in a bond,
whether the two atoms represent a simple diatomic molecule, or are part
of some larger molecule.
The value *dist* is the current length of the bond.
The values *dx*, *dy*, and *dz* are the xyz components of the
*distance* between the pair of atoms. This value is always the
distance from the atom of lower to the one with the higher id.
.. versionchanged:: TBD
The sign of *dx*, *dy*, *dz* is no longer determined by the atom IDs
of the bonded atoms but by their order in the bond list to be
consistent with *fx*, *fy*, and *fz*.
The value *dist* is the current length of the bond. The values *dx*,
*dy*, and *dz* are the :math:`(x,y,z)` components of the distance vector
:math:`\vec{x_i} - \vec{x_j}` between the atoms in the bond. The order
of the atoms is determined by the bond list and the respective atom-IDs
can be output with :doc:`compute property/local
<compute_property_local>`.
The value *engpot* is the potential energy for the bond,
based on the current separation of the pair of atoms in the bond.
The value *force* is the magnitude of the force acting between the
pair of atoms in the bond.
The value *force* is the magnitude of the force acting between the pair
of atoms in the bond, which is positive for a repulsive force and
negative for an attractive force.
The values *fx*, *fy*, and *fz* are the xyz components of
*force* between the pair of atoms in the bond. For bond styles that apply
non-central forces, such as :doc:`bond_style bpm/rotational
The values *fx*, *fy*, and *fz* are the :math:`(x,y,z)` components of
the force on the first atom *i* in the bond due to the second atom *j*.
Mathematically, they are obtained by multiplying the value of *force*
from above with a unit vector created from the *dx*, *dy*, and *dz*
components of the distance vector also described above. For bond styles
that apply non-central forces, such as :doc:`bond_style bpm/rotational
<bond_bpm_rotational>`, these values only include the :math:`(x,y,z)`
components of the normal force component.

30
doc/src/compute_pair_local.rst
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@ -56,19 +56,33 @@ force cutoff distance for that interaction, as defined by the
:doc:`pair_style <pair_style>` and :doc:`pair_coeff <pair_coeff>`
commands.
The value *dist* is the distance between the pair of atoms.
The values *dx*, *dy*, and *dz* are the :math:`(x,y,z)` components of the
*distance* between the pair of atoms. This value is always the
distance from the atom of higher to the one with the lower atom ID.
.. versionchanged:: TBD
The sign of *dx*, *dy*, *dz* is no longer determined by the value of
their atom-IDs but by their order in the neighbor list to be
consistent with *fx*, *fy*, and *fz*.
The value *dist* is the distance between the pair of atoms. The values
*dx*, *dy*, and *dz* are the :math:`(x,y,z)` components of the distance
vector :math:`\vec{x_i} - \vec{x_j}` between the pair of atoms. The
order of the atoms is determined by the neighbor list and the respective
atom-IDs can be output with :doc:`compute property/local
<compute_property_local>`.
The value *eng* is the interaction energy for the pair of atoms.
The value *force* is the force acting between the pair of atoms, which
is positive for a repulsive force and negative for an attractive
force. The values *fx*, *fy*, and *fz* are the :math:`(x,y,z)` components of
*force* on atom I. For pair styles that apply non-central forces,
such as :doc:`granular pair styles <pair_gran>`, these values only include
the :math:`(x,y,z)` components of the normal force component.
force.
The values *fx*, *fy*, and *fz* are the :math:`(x,y,z)` components of
the force vector on the first atom *i* of a pair in the neighbor list
due to the second atom *j*. Mathematically, they are obtained by
multiplying the value of *force* from above with a unit vector created
from the *dx*, *dy*, and *dz* components of the distance vector also
described above. For pair styles that apply non-central forces, such as
:doc:`granular pair styles <pair_gran>`, these values only include the
:math:`(x,y,z)` components of the normal force component.
A pair style may define additional pairwise quantities which can be
accessed as *p1* to *pN*, where :math:`N` is defined by the pair style.

4
doc/utils/sphinx-config/false_positives.txt
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@ -103,6 +103,7 @@ Amit
amsmath
amu
Amzallag
Anandakrishnan
analytical
Anders
Andric
@ -397,6 +398,7 @@ Broglie
brownian
brownw
Broyden
Bruenger
Bruskin
Brusselle
Bryantsev
@ -1731,6 +1733,7 @@ Iyz
iz
izcm
ized
Izadi
Izrailev
Izumi
Izvekov
@ -2808,6 +2811,7 @@ oneMKL
oneway
onlysalt
ons
Onufriev
OO
Oord
opencl

4
examples/PACKAGES/imd/in.bucky-plus-cnt
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@ -46,8 +46,8 @@ fix integrate mobile nve
fix thermostat mobile langevin 300.0 300.0 2000.0 234624
# IMD setup.
fix comm all imd 6789 unwrap on trate 10
#fix comm all imd 6789 unwrap on trate 10 nowait on
#fix comm all imd 6789 unwrap on trate 10
fix comm all imd 6789 unwrap on trate 10 nowait on
# temperature is based on mobile atoms only
compute mobtemp mobile temp

15
examples/PACKAGES/imd/in.bucky-plus-cnt-gpu
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@ -1,16 +1,20 @@
# stick a buckyball into a nanotube
# enable GPU package from within the input:
package gpu 0 pair/only on
suffix gpu
units real
dimension 3
boundary f f f
atom_style molecular
newton off
processors * * 1
# read topology
read_data data.bucky-plus-cnt
pair_style lj/cut/gpu 10.0
pair_style lj/cut 10.0
bond_style harmonic
angle_style charmm
dihedral_style charmm
@ -29,9 +33,6 @@ neigh_modify delay 0 every 1 check yes
timestep 2.0
# required for GPU acceleration
fix gpu all gpu force 0 0 1.0
# we only move some atoms.
group mobile type 1
@ -49,8 +50,8 @@ fix integrate mobile nve
fix thermostat mobile langevin 300.0 300.0 2000.0 234624
# IMD setup.
fix comm all imd 6789 unwrap on trate 10
#fix comm all imd 6789 unwrap on trate 10 nowait on
#fix comm all imd 6789 unwrap on trate 10
fix comm all imd 6789 unwrap on trate 10 nowait on
# temperature is based on mobile atoms only
compute mobtemp mobile temp

14
examples/PACKAGES/imd/in.deca-ala_imd-gpu
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@ -1,8 +1,12 @@
#
#
# enable GPU package from within the input:
package gpu 0 pair/only on
suffix gpu
units real
neighbor 2.5 bin
neigh_modify delay 1 every 1
newton off
atom_style full
bond_style harmonic
@ -10,20 +14,18 @@ angle_style charmm
dihedral_style charmm
improper_style harmonic
pair_style lj/charmm/coul/long/gpu 8 10
pair_style lj/charmm/coul/long 8 10
pair_modify mix arithmetic
special_bonds charmm
read_data data.deca-ala-solv
fix 0 all gpu force/neigh 0 0 1.0
group peptide id <= 103
fix rigidh all shake 1e-6 100 1000 t 1 2 3 4 5 a 23
thermo 100
thermo_style multi
timestep 2.0
kspace_style pppm/gpu 1e-5
kspace_style pppm 1e-5
fix ensemble all npt temp 300.0 300.0 100.0 iso 1.0 1.0 1000.0 drag 0.2

38
examples/PACKAGES/imd/in.melt_imd-gpu
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@ -1,30 +1,32 @@
# 3d Lennard-Jones melt
# 3d Lennard-Jones melt with GPU package acceleration
units lj
atom_style atomic
newton off
# enable GPU package from within the input:
package gpu 0
suffix gpu
lattice fcc 0.8442
region box block 0 10 0 10 0 10
create_box 1 box
create_atoms 1 box
mass 1 1.0
units lj
atom_style atomic
velocity all create 3.0 87287
lattice fcc 0.8442
region box block 0 10 0 10 0 10
create_box 1 box
create_atoms 1 box
mass 1 1.0
pair_style lj/cut/gpu 2.5
pair_coeff 1 1 1.0 1.0 2.5
velocity all create 3.0 87287
neighbor 0.3 bin
neigh_modify every 5 delay 10 check yes
pair_style lj/cut 2.5
pair_coeff 1 1 1.0 1.0 2.5
neighbor 0.3 bin
neigh_modify every 5 delay 10 check yes
thermo_style custom step pe ke spcpu
fix 0 all gpu force/neigh 0 0 1.0
fix 1 all nve
fix 1 all nve
# IMD setup.
fix comm all imd 5678 unwrap off fscale 20.0 trate 20 nowait on
thermo 500
run 5000000
thermo 500
run 5000000

1
src/KOKKOS/meam_dens_init_kokkos.h
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@ -236,7 +236,6 @@ MEAMKokkos<DeviceType>::meam_dens_init(int inum_half, int ntype, typename AT::t_
this->d_neighbors_half = d_neighbors_half;
this->d_neighbors_full = d_neighbors_full;
this->d_offset = d_offset;
this->nlocal = nlocal;
if (need_dup) {
dup_rho0 = Kokkos::Experimental::create_scatter_view<Kokkos::Experimental::ScatterSum, Kokkos::Experimental::ScatterDuplicated>(d_rho0);

1
src/KOKKOS/meam_force_kokkos.h
View File

@ -17,7 +17,6 @@ void MEAMKokkos<DeviceType>::meam_force(
{
EV_FLOAT ev;
this->eflag_either = eflag_either;
this->eflag_global = eflag_global;
this->eflag_atom = eflag_atom;
this->vflag_global = vflag_global;

2
src/KOKKOS/pair_kokkos.h
View File

@ -961,7 +961,7 @@ EV_FLOAT pair_compute_neighlist (PairStyle* fpair, std::enable_if_t<(NEIGHFLAG&P
lastcall = fpair->lmp->update->ntimestep;
vectorsize = GetMaxNeighs(list);
if (vectorsize == 0) vectorsize = 1;
vectorsize = MathSpecial::powint(2,(int(log2(vectorsize) + 0.5))); // round to nearest power of 2
vectorsize = MathSpecial::powint(2.0,(int(log2(double(vectorsize)) + 0.5))); // round to nearest power of 2
#if defined(KOKKOS_ENABLE_HIP)
int max_vectorsize = 64;

2
src/LATBOLTZ/fix_lb_fluid.cpp
View File

@ -2344,7 +2344,7 @@ void FixLbFluid::SetupBuffers()
MPI_MODE_CREATE | MPI_MODE_WRONLY, MPI_INFO_NULL, &dump_file_handle_raw);
MPI_File_set_size(dump_file_handle_raw, 0);
MPI_File_set_view(dump_file_handle_raw, 0, MPI_DOUBLE, dump_file_mpitype, "native",
MPI_File_set_view(dump_file_handle_raw, 0, MPI_DOUBLE, dump_file_mpitype, (char *)"native",
MPI_INFO_NULL);
}
}

8
src/ML-POD/compute_podd_atom.cpp
View File

@ -58,8 +58,8 @@ ComputePODDAtom::ComputePODDAtom(LAMMPS *lmp, int narg, char **arg) :
pod = nullptr;
elements = nullptr;
if (((((MAXBIGINT*3.0)*atom->natoms)*podptr->nClusters)*podptr->Mdesc) > (MAXSMALLINT*1.0))
error->all(FLERR, "Per-atom data too large");
if ((((3.0*atom->natoms)*podptr->nClusters)*podptr->Mdesc) > (MAXSMALLINT*1.0))
error->all(FLERR, "Too many atoms ({}) for compute {}", atom->natoms, style);
size_peratom_cols = 3 * atom->natoms * podptr->Mdesc * podptr->nClusters;
peratom_flag = 1;
}
@ -110,8 +110,8 @@ void ComputePODDAtom::compute_peratom()
if (atom->natoms > nmax) {
memory->destroy(pod);
nmax = atom->natoms;
if (((((MAXBIGINT*3.0)*atom->natoms)*podptr->nClusters)*podptr->Mdesc) > (MAXSMALLINT*1.0))
error->all(FLERR, "Per-atom data too large");
if ((((3.0*atom->natoms)*podptr->nClusters)*podptr->Mdesc) > (MAXSMALLINT*1.0))
error->all(FLERR, "Too many atoms ({}) for compute {}", atom->natoms, style);
int numdesc = 3 * atom->natoms * podptr->Mdesc * podptr->nClusters;
memory->create(pod, nmax, numdesc,"podd/atom:pod");
array_atom = pod;

9
src/compute_bond_local.cpp
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@ -428,22 +428,19 @@ int ComputeBondLocal::compute_bonds(int flag)
if (dstr) input->variable->internal_set(dvar, sqrt(rsq));
}
// to make sure dx, dy and dz are always from the lower to the higher id
double directionCorrection = tag[atom1] > tag[atom2] ? -1.0 : 1.0;
for (int n = 0; n < nvalues; n++) {
switch (bstyle[n]) {
case DIST:
ptr[n] = sqrt(rsq);
break;
case DX:
ptr[n] = dx * directionCorrection;
ptr[n] = dx;
break;
case DY:
ptr[n] = dy * directionCorrection;
ptr[n] = dy;
break;
case DZ:
ptr[n] = dz * directionCorrection;
ptr[n] = dz;
break;
case ENGPOT:
ptr[n] = engpot;

9
src/compute_pair_local.cpp
View File

@ -277,22 +277,19 @@ int ComputePairLocal::compute_pairs(int flag)
else
ptr = alocal[m];
// to make sure dx, dy and dz are always from the lower to the higher id
double directionCorrection = itag > jtag ? -1.0 : 1.0;
for (n = 0; n < nvalues; n++) {
switch (pstyle[n]) {
case DIST:
ptr[n] = sqrt(rsq);
break;
case DX:
ptr[n] = delx * directionCorrection;
ptr[n] = delx;
break;
case DY:
ptr[n] = dely * directionCorrection;
ptr[n] = dely;
break;
case DZ:
ptr[n] = delz * directionCorrection;
ptr[n] = delz;
break;
case ENG:
ptr[n] = eng;

48
src/library.cpp
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@ -1622,6 +1622,11 @@ int lammps_extract_global_datatype(void * /*handle*/, const char *name)
if (strcmp(name,"neigh_dihedrallist") == 0) return LAMMPS_INT_2D;
if (strcmp(name,"neigh_improperlist") == 0) return LAMMPS_INT_2D;
if (strcmp(name,"eflag_global") == 0) return LAMMPS_BIGINT;
if (strcmp(name,"eflag_atom") == 0) return LAMMPS_BIGINT;
if (strcmp(name,"vflag_global") == 0) return LAMMPS_BIGINT;
if (strcmp(name,"vflag_atom") == 0) return LAMMPS_BIGINT;
if (strcmp(name,"map_style") == 0) return LAMMPS_INT;
#if defined(LAMMPS_BIGBIG)
if (strcmp(name,"map_tag_max") == 0) return LAMMPS_BIGINT;
@ -1707,6 +1712,7 @@ report the "native" data type. The following tables are provided:
* :ref:`Simulation box settings <extract_box_settings>`
* :ref:`System property settings <extract_system_settings>`
* :ref:`Neighbor topology data <extract_neighbor_lists>`
* :ref:`Energy and virial tally settings <extract_tally_settings>`
* :ref:`Git revision and version settings <extract_git_settings>`
* :ref:`Unit settings <extract_unit_settings>`
@ -1984,6 +1990,35 @@ Get length of lists with :ref:`lammps_extract_setting() <extract_neighbor_settin
- nimproperlist
- list of impropers (atom1, atom2, atom3, atom4, type)
.. _extract_tally_settings:
**Energy and virial tally settings**
.. list-table::
:header-rows: 1
:widths: 20 12 16 52
* - Name
- Type
- Length
- Description
* - eflag_global
- bigint
- 1
- timestep global energy is tallied on
* - eflag_atom
- bigint
- 1
- timestep per-atom energy is tallied on
* - vflag_global
- bigint
- 1
- timestep global virial is tallied on
* - vflag_atom
- bigint
- 1
- timestep per-atom virial is tallied on
.. _extract_git_settings:
**Git revision and version settings**
@ -2194,10 +2229,15 @@ void *lammps_extract_global(void *handle, const char *name)
if (strcmp(name,"q_flag") == 0) return (void *) &lmp->atom->q_flag;
if (strcmp(name,"neigh_bondlist") == 0) return lmp->neighbor->bondlist;
if (strcmp(name,"neigh_anglelist") == 0) return lmp->neighbor->anglelist;
if (strcmp(name,"neigh_dihedrallist") == 0) return lmp->neighbor->dihedrallist;
if (strcmp(name,"neigh_improperlist") == 0) return lmp->neighbor->improperlist;
if (strcmp(name,"neigh_bondlist") == 0) return (void *) lmp->neighbor->bondlist;
if (strcmp(name,"neigh_anglelist") == 0) return (void *) lmp->neighbor->anglelist;
if (strcmp(name,"neigh_dihedrallist") == 0) return (void *) lmp->neighbor->dihedrallist;
if (strcmp(name,"neigh_improperlist") == 0) return (void *) lmp->neighbor->improperlist;
if (strcmp(name,"eflag_global") == 0) return (void *) &lmp->update->eflag_global;
if (strcmp(name,"eflag_atom") == 0) return (void *) &lmp->update->eflag_atom;
if (strcmp(name,"vflag_global") == 0) return (void *) &lmp->update->vflag_global;
if (strcmp(name,"vflag_atom") == 0) return (void *) &lmp->update->vflag_atom;
if (strcmp(name,"map_style") == 0) return (void *) &lmp->atom->map_style;
if (strcmp(name,"map_tag_max") == 0) return (void *) &lmp->atom->map_tag_max;

10
src/potential_file_reader.cpp
View File

@ -86,11 +86,21 @@ PotentialFileReader::~PotentialFileReader()
/** Set comment (= text after '#') handling preference for the file to be read
*
* \param value Comment text is ignored if true, or not if false */
void PotentialFileReader::ignore_comments(bool value)
{
reader->ignore_comments = value;
}
/** Set line buffer size of the internal TextFileReader class instance.
*
* \param bufsize New size of the line buffer */
void PotentialFileReader::set_bufsize(int bufsize)
{
reader->set_bufsize(bufsize);
}
/** Reset file to the beginning */
void PotentialFileReader::rewind()

1
src/potential_file_reader.h
View File

@ -41,6 +41,7 @@ class PotentialFileReader : protected Pointers {
const int auto_convert = 0);
~PotentialFileReader() override;
void set_bufsize(int bufsize);
void ignore_comments(bool value);
void rewind();

4
src/read_data.cpp
View File

@ -174,13 +174,13 @@ void ReadData::command(int narg, char **arg)
addflag = VALUE;
bigint offset = utils::bnumeric(FLERR, arg[iarg + 1], false, lmp);
if (offset > MAXTAGINT)
error->all(FLERR, "Read data add atomID offset {} is too big", offset);
error->all(FLERR, "Read data add IDoffset {} is too big", offset);
id_offset = offset;
if (atom->molecule_flag) {
offset = utils::bnumeric(FLERR, arg[iarg + 2], false, lmp);
if (offset > MAXTAGINT)
error->all(FLERR, "Read data add molID offset {} is too big", offset);
error->all(FLERR, "Read data add MOLoffset {} is too big", offset);
mol_offset = offset;
iarg++;
}

2
src/reset_atoms_mol.cpp
View File

@ -211,7 +211,7 @@ void ResetAtomsMol::reset()
// if offset < 0 (default), reset it
// if group = all, offset = 0
// else offset = largest molID of non-group atoms
// else offset = largest molecule ID of non-group atoms
if (offset < 0) {
if (groupbit != 1) {

4
src/text_file_reader.cpp
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@ -93,7 +93,9 @@ TextFileReader::~TextFileReader()
delete[] line;
}
/** adjust line buffer size */
/** adjust line buffer size
*
* \param newsize New size of the internal line buffer */
void TextFileReader::set_bufsize(int newsize)
{

42
unittest/c-library/test_library_properties.cpp
View File

@ -383,10 +383,48 @@ TEST_F(LibraryProperties, global)
char *c_ptr = (char *)lammps_extract_global(lmp, "units");
EXPECT_THAT(c_ptr, StrEq("real"));
EXPECT_EQ(lammps_extract_global_datatype(lmp, "ntimestep"), LAMMPS_INT64);
auto *b_ptr = (int64_t *)lammps_extract_global(lmp, "ntimestep");
EXPECT_EQ(lammps_extract_global_datatype(lmp, "ntimestep"), LAMMPS_BIGINT);
auto *b_ptr = (bigint *)lammps_extract_global(lmp, "ntimestep");
EXPECT_EQ((*b_ptr), 2);
EXPECT_EQ(lammps_extract_global_datatype(lmp, "natoms"), LAMMPS_BIGINT);
b_ptr = (bigint *)lammps_extract_global(lmp, "natoms");
EXPECT_EQ((*b_ptr), 29);
EXPECT_EQ(lammps_extract_global_datatype(lmp, "nbonds"), LAMMPS_BIGINT);
b_ptr = (bigint *)lammps_extract_global(lmp, "nbonds");
EXPECT_EQ((*b_ptr), 24);
EXPECT_EQ(lammps_extract_global_datatype(lmp, "nangles"), LAMMPS_BIGINT);
b_ptr = (bigint *)lammps_extract_global(lmp, "nangles");
EXPECT_EQ((*b_ptr), 30);
EXPECT_EQ(lammps_extract_global_datatype(lmp, "ndihedrals"), LAMMPS_BIGINT);
b_ptr = (bigint *)lammps_extract_global(lmp, "ndihedrals");
EXPECT_EQ((*b_ptr), 31);
EXPECT_EQ(lammps_extract_global_datatype(lmp, "nimpropers"), LAMMPS_BIGINT);
b_ptr = (bigint *)lammps_extract_global(lmp, "nimpropers");
EXPECT_EQ((*b_ptr), 2);
EXPECT_EQ(lammps_extract_global_datatype(lmp, "neigh_bondlist"), LAMMPS_INT_2D);
EXPECT_NE(lammps_extract_global(lmp, "neigh_bondlist"), nullptr);
EXPECT_EQ(lammps_extract_global_datatype(lmp, "neigh_anglelist"), LAMMPS_INT_2D);
EXPECT_NE(lammps_extract_global(lmp, "neigh_anglelist"), nullptr);
EXPECT_EQ(lammps_extract_global_datatype(lmp, "neigh_dihedrallist"), LAMMPS_INT_2D);
EXPECT_NE(lammps_extract_global(lmp, "neigh_dihedrallist"), nullptr);
EXPECT_EQ(lammps_extract_global_datatype(lmp, "neigh_improperlist"), LAMMPS_INT_2D);
EXPECT_NE(lammps_extract_global(lmp, "neigh_improperlist"), nullptr);
EXPECT_EQ(lammps_extract_global_datatype(lmp, "eflag_global"), LAMMPS_BIGINT);
b_ptr = (bigint *)lammps_extract_global(lmp, "eflag_global");
EXPECT_EQ((*b_ptr), 2);
EXPECT_EQ(lammps_extract_global_datatype(lmp, "eflag_atom"), LAMMPS_BIGINT);
b_ptr = (bigint *)lammps_extract_global(lmp, "eflag_atom");
EXPECT_EQ((*b_ptr), 0);
EXPECT_EQ(lammps_extract_global_datatype(lmp, "vflag_global"), LAMMPS_BIGINT);
b_ptr = (bigint *)lammps_extract_global(lmp, "vflag_global");
EXPECT_EQ((*b_ptr), 2);
EXPECT_EQ(lammps_extract_global_datatype(lmp, "vflag_atom"), LAMMPS_BIGINT);
b_ptr = (bigint *)lammps_extract_global(lmp, "vflag_atom");
EXPECT_EQ((*b_ptr), 0);
EXPECT_EQ(lammps_extract_global_datatype(lmp, "dt"), LAMMPS_DOUBLE);
auto *d_ptr = (double *)lammps_extract_global(lmp, "dt");
EXPECT_DOUBLE_EQ((*d_ptr), 0.1);

2
unittest/python/python-numpy.py
View File

@ -153,7 +153,7 @@ class PythonNumpy(unittest.TestCase):
self.assertEqual(values[0,0], 0.5)
self.assertEqual(values[0,3], -0.5)
self.assertEqual(values[1,0], 1.5)
self.assertEqual(values[1,3], 1.5)
self.assertEqual(values[1,3], -1.5)
def testExtractAtom(self):
self.lmp.command("units lj")