Merge branch 'develop' into mala
This commit is contained in:
Lenz Fiedler
@ -58,6 +58,7 @@ OPT.
|
||||
* :doc:`dt/reset (k) <fix_dt_reset>`
|
||||
* :doc:`edpd/source <fix_dpd_source>`
|
||||
* :doc:`efield (k) <fix_efield>`
|
||||
* :doc:`efield/lepton <fix_efield_lepton>`
|
||||
* :doc:`efield/tip4p <fix_efield>`
|
||||
* :doc:`ehex <fix_ehex>`
|
||||
* :doc:`electrode/conp (i) <fix_electrode>`
|
||||
|
||||
@ -80,6 +80,7 @@ OPT.
|
||||
* :doc:`coul/tt <pair_coul_tt>`
|
||||
* :doc:`coul/wolf (ko) <pair_coul>`
|
||||
* :doc:`coul/wolf/cs <pair_cs>`
|
||||
* :doc:`dispersion/d3 <pair_dispersion_d3>`
|
||||
* :doc:`dpd (giko) <pair_dpd>`
|
||||
* :doc:`dpd/coul/slater/long (g) <pair_dpd_coul_slater_long>`
|
||||
* :doc:`dpd/ext (ko) <pair_dpd_ext>`
|
||||
|
||||
@ -994,6 +994,7 @@ Additional pair styles that are less commonly used.
|
||||
|
||||
* ``src/EXTRA-PAIR``: filenames -> commands
|
||||
* :doc:`pair_style <pair_style>`
|
||||
* ``examples/PACKAGES/dispersion``
|
||||
|
||||
----------
|
||||
|
||||
|
||||
@ -237,6 +237,7 @@ accelerated styles exist.
|
||||
* :doc:`dt/reset <fix_dt_reset>` - reset the timestep based on velocity, forces
|
||||
* :doc:`edpd/source <fix_dpd_source>` - add heat source to eDPD simulations
|
||||
* :doc:`efield <fix_efield>` - impose electric field on system
|
||||
* :doc:`efield/lepton <fix_efield_lepton>` - impose electric field on system using a Lepton expression for the potential
|
||||
* :doc:`efield/tip4p <fix_efield>` - impose electric field on system with TIP4P molecules
|
||||
* :doc:`ehex <fix_ehex>` - enhanced heat exchange algorithm
|
||||
* :doc:`electrode/conp <fix_electrode>` - impose electric potential
|
||||
|
||||
@ -45,8 +45,9 @@ Description
|
||||
|
||||
Add a force :math:`\vec{F} = q\vec{E}` to each charged atom in the group due to an
|
||||
external electric field being applied to the system. If the system
|
||||
contains point-dipoles, also add a torque on the dipoles due to the
|
||||
external electric field.
|
||||
contains point-dipoles, also add a torque :math:`\vec{T} = \vec{p} \times \vec{E}` on the dipoles due to the
|
||||
external electric field. This fix does not compute the dipole force :math:`\vec{F} = (\vec{p} \cdot \nabla) \vec{E}`,
|
||||
and the :doc:`fix efield/lepton <fix_efield_lepton>` command should be used instead.
|
||||
|
||||
.. versionadded:: 28Mar2023
|
||||
|
||||
@ -68,6 +69,7 @@ For point-dipoles, equal-style variables can be used, but atom-style
|
||||
variables are not currently supported, since they imply a spatial
|
||||
gradient in the electric field which means additional terms with
|
||||
gradients of the field are required for the force and torque on dipoles.
|
||||
The :doc:`fix efield/lepton <fix_efield_lepton>` command should be used instead.
|
||||
|
||||
Equal-style variables can specify formulas with various mathematical
|
||||
functions, and include :doc:`thermo_style <thermo_style>` command
|
||||
@ -229,7 +231,7 @@ Fix style *efield/tip4p* can only be used with tip4p pair styles.
|
||||
Related commands
|
||||
""""""""""""""""
|
||||
|
||||
:doc:`fix addforce <fix_addforce>`
|
||||
:doc:`fix addforce <fix_addforce>`, :doc:`fix efield/lepton <fix_efield_lepton>`
|
||||
|
||||
Default
|
||||
"""""""
|
||||
|
||||
143
doc/src/fix_efield_lepton.rst
Normal file
143
doc/src/fix_efield_lepton.rst
Normal file
@ -0,0 +1,143 @@
|
||||
.. index:: fix efield/lepton
|
||||
|
||||
fix efield/lepton command
|
||||
=========================
|
||||
|
||||
Syntax
|
||||
""""""
|
||||
|
||||
.. code-block:: LAMMPS
|
||||
|
||||
fix ID group-ID efield/lepton V ...
|
||||
|
||||
* ID, group-ID are documented in the :doc:`fix <fix>` command
|
||||
* style = *efield/lepton*
|
||||
* V = electric potential (electric field * distance units)
|
||||
* V must be a Lepton expression (see below)
|
||||
* zero or more keyword/value pairs may be appended to args
|
||||
* keyword = *region* or *step*
|
||||
|
||||
.. parsed-literal::
|
||||
|
||||
*region* value = region-ID
|
||||
region-ID = ID of region atoms must be in to have effect
|
||||
*step* value = h
|
||||
h = step size for numerical differentiation (distance units)
|
||||
|
||||
Examples
|
||||
""""""""
|
||||
|
||||
.. code-block:: LAMMPS
|
||||
|
||||
fix ex all efield/lepton "-E*x; E=1"
|
||||
fix dexx all efield/lepton "-0.5*x^2" step 1
|
||||
fix yukawa all efield/lepton "A*exp(-B*r)/r; r=abs(sqrt(x^2+y^2+z^2)); A=1; B=1" step 1e-6
|
||||
fix infp all efield/lepton "-abs(x)" step 1
|
||||
|
||||
variable th equal 2*PI*ramp(0,1)
|
||||
fix erot all efield/lepton "-(x*cos(v_th)+y*sin(v_th))"
|
||||
|
||||
Description
|
||||
"""""""""""
|
||||
|
||||
.. versionadded:: TBD
|
||||
|
||||
Add an electric potential :math:`V` that applies to a group of charged atoms a force :math:`\vec{F} = q \vec{E}`,
|
||||
and to dipoles a force :math:`\vec{F} = (\vec{p} \cdot \nabla) \vec{E}` and torque :math:`\vec{T} = \vec{p} \times \vec{E}`,
|
||||
where :math:`\vec{E} = - \nabla V`. The fix also evaluates the electrostatic energy (:math:`U_{q} = q V` and :math:`U_{p} = - \vec{p} \cdot \vec{E}`)
|
||||
due to this potential when the :doc:`fix_modify energy yes <fix_modify>` command is specified (see below).
|
||||
|
||||
.. note::
|
||||
|
||||
This command should be used instead of :doc:`fix efield <fix_efield>` if you want to impose a non-uniform electric field on a system with dipoles
|
||||
since the latter does not include the dipole force term. If you only have charges or if the electric field gradient is negligible,
|
||||
:doc:`fix efield <fix_efield>` should be used since it is faster.
|
||||
|
||||
The `Lepton library <https://simtk.org/projects/lepton>`_, that the *efield/lepton* fix style interfaces with, evaluates
|
||||
the expression string at run time to compute the energy, forces, and torques. It creates an analytical representation
|
||||
of :math:`V` and :math:`\vec{E}`, while the gradient force is computed using a central difference scheme
|
||||
|
||||
.. math::
|
||||
|
||||
\vec{F} = \frac{|\vec{p}|}{2h} \left[ \vec{E}(\vec{x} + h \hat{p}) - \vec{E}(\vec{x} - h \hat{p}) \right] .
|
||||
|
||||
The Lepton expression must be either enclosed in quotes or must not contain any whitespace so that LAMMPS
|
||||
recognizes it as a single keyword. More on valid Lepton expressions below. The final Lepton expression must
|
||||
be a function of only :math:`x, y, z`, which refer to the current *unwrapped* coordinates of the atoms to ensure continuity.
|
||||
Special care must be taken when using this fix with periodic boundary conditions or box-changing commands.
|
||||
|
||||
----------
|
||||
|
||||
.. include:: lepton_expression.rst
|
||||
|
||||
----------
|
||||
|
||||
If the *region* keyword is used, the atom must also be in the specified
|
||||
geometric :doc:`region <region>` in order to be affected by the potential.
|
||||
|
||||
The *step* keyword is required when :doc:`atom_style dipole <atom_style>` is used and the electric field is non-uniform.
|
||||
|
||||
----------
|
||||
|
||||
Restart, fix_modify, output, run start/stop, minimize info
|
||||
"""""""""""""""""""""""""""""""""""""""""""""""""""""""""""
|
||||
|
||||
No information about this fix is written to :doc:`binary restart files
|
||||
<restart>`.
|
||||
|
||||
The :doc:`fix_modify <fix_modify>` *energy* option is supported by this
|
||||
fix to add the potential energy defined above to the global potential energy
|
||||
of the system as part of :doc:`thermodynamic output <thermo_style>`.
|
||||
The default setting for this fix is :doc:`fix_modify energy no <fix_modify>`.
|
||||
|
||||
The :doc:`fix_modify <fix_modify>` *virial* option is supported by this
|
||||
fix to add the contribution due to the added ***forces*** on charges and dipoles
|
||||
to both the global pressure and per-atom stress of the system via the
|
||||
:doc:`compute pressure <compute_pressure>` and :doc:`compute stress/atom
|
||||
<compute_stress_atom>` commands. The former can be accessed by
|
||||
:doc:`thermodynamic output <thermo_style>`. The default setting for
|
||||
this fix is :doc:`fix_modify virial no <fix_modify>`.
|
||||
|
||||
The :doc:`fix_modify <fix_modify>` *respa* option is supported by this
|
||||
fix. This allows to set at which level of the :doc:`r-RESPA <run_style>`
|
||||
integrator the fix adding its forces. Default is the outermost level.
|
||||
|
||||
This fix computes a global scalar and a global 3-vector of forces,
|
||||
which can be accessed by various :doc:`output commands <Howto_output>`.
|
||||
The scalar is the potential energy discussed above.
|
||||
The vector is the total force added to the group of atoms.
|
||||
The scalar and vector values calculated by this fix are "extensive".
|
||||
|
||||
This fix cannot be used with the *start/stop* keywords of
|
||||
the :doc:`run <run>` command.
|
||||
|
||||
The forces due to this fix are imposed during an energy minimization,
|
||||
invoked by the :doc:`minimize <minimize>` command. You should not
|
||||
specify force components with a variable that has time-dependence for
|
||||
use with a minimizer, since the minimizer increments the timestep as
|
||||
the iteration count during the minimization.
|
||||
|
||||
.. note::
|
||||
|
||||
If you want the electric potential energy to be included in the
|
||||
total potential energy of the system (the quantity being minimized),
|
||||
you MUST enable the :doc:`fix_modify <fix_modify>` *energy* option for this fix.
|
||||
|
||||
----------
|
||||
|
||||
Restrictions
|
||||
""""""""""""
|
||||
|
||||
Fix style *efield/lepton* is part of the LEPTON package. It is only enabled if LAMMPS was built with that package.
|
||||
See the :doc:`Build package <Build_package>` page for more info.
|
||||
|
||||
|
||||
Related commands
|
||||
""""""""""""""""
|
||||
|
||||
:doc:`fix efield <fix_efield>`
|
||||
|
||||
Default
|
||||
"""""""
|
||||
|
||||
none
|
||||
158
doc/src/pair_dispersion_d3.rst
Normal file
158
doc/src/pair_dispersion_d3.rst
Normal file
@ -0,0 +1,158 @@
|
||||
.. index:: pair_style dispersion/d3
|
||||
|
||||
pair_style dispersion/d3 command
|
||||
================================
|
||||
|
||||
Syntax
|
||||
""""""
|
||||
|
||||
.. code-block:: LAMMPS
|
||||
|
||||
pair_style dispersion/d3 damping functional cutoff cn_cutoff
|
||||
|
||||
* damping = damping function: *zero*, *zerom*, *bj*, or *bjm*
|
||||
* functional = XC functional form: *pbe*, *pbe0*, ... (see list below)
|
||||
* cutoff = global cutoff (distance units)
|
||||
* cn_cutoff = coordination number cutoff (distance units)
|
||||
|
||||
Examples
|
||||
""""""""
|
||||
|
||||
.. code-block:: LAMMPS
|
||||
|
||||
pair_style dispersion/d3 zero pbe 30.0 20.0
|
||||
pair_coeff * * C
|
||||
|
||||
Description
|
||||
"""""""""""
|
||||
|
||||
.. versionadded:: TBD
|
||||
|
||||
Style *dispersion/d3* computes the dispersion energy-correction used in
|
||||
the DFT-D3 method of Grimme :ref:`(Grimme1) <Grimme1>`. It would
|
||||
typically be used with a machine learning (ML) potential that was
|
||||
trained with results from plain DFT calculations without the dispersion
|
||||
correction through pair_style hybrid/overlay. ML potentials are often
|
||||
combined *a posteriori* with dispersion energy-correction schemes (see
|
||||
*e.g.* :ref:`(Qamar) <Qamar>` and :ref:`(Batatia) <Batatia>`).
|
||||
|
||||
The energy contribution :math:`E_i` for an atom :math:`i` is given by:
|
||||
|
||||
.. math::
|
||||
|
||||
E_i = \frac{1}{2} \sum_{j \neq i} \big(
|
||||
s_6 \frac{C_{6,ij}}{r^6_{ij}} f_6^{damp}(r_{ij}) +
|
||||
s_8 \frac{C_{8,ij}}{r^8_{ij}} f_8^{damp}(r_{ij}) \big)
|
||||
|
||||
where :math:`C_n` is the averaged, geometry-dependent nth-order
|
||||
dispersion coefficient for atom pair :math:`ij`, :math:`r_{ij}` their
|
||||
inter-nuclear distance, :math:`s_n` are XC functional-dependent scaling
|
||||
factor, and :math:`f_n^{damp}` are damping functions.
|
||||
|
||||
.. note::
|
||||
|
||||
It is currently *not* possible to calculate three-body dispersion
|
||||
contributions, according to, for example, the Axilrod-Teller-Muto
|
||||
model.
|
||||
|
||||
Available damping functions are the original "zero-damping"
|
||||
:ref:`(Grimme1) <Grimme1>`, Becke-Johnson damping :ref:`(Grimme2)
|
||||
<Grimme2>`, and their revised forms :ref:`(Sherrill) <Sherrill>`.
|
||||
|
||||
Available XC functional scaling factors are listed in the table below,
|
||||
and depend on the selected damping function.
|
||||
|
||||
+------------------+--------------------------------------------------------------------------------+
|
||||
| Damping function | XC functional |
|
||||
+==================+================================================================================+
|
||||
| | | | slater-dirac-exchange, b-lyp, b-p, b97-d, revpbe, pbe, pbesol, rpw86-pbe, |
|
||||
| | | | rpbe, tpss, b3-lyp, pbe0, hse06, revpbe38, pw6b95, tpss0, b2-plyp, pwpb95, |
|
||||
| | zero | | b2gp-plyp, ptpss, hf, mpwlyp, bpbe, bh-lyp, tpssh, pwb6k, b1b95, bop, o-lyp, |
|
||||
| | | | o-pbe, ssb, revssb, otpss, b3pw91, revpbe0, pbe38, mpw1b95, mpwb1k, bmk, |
|
||||
| | | | cam-b3lyp, lc-wpbe, m05, m052x, m06l, m06, m062x, m06hf, hcth120 |
|
||||
+------------------+--------------------------------------------------------------------------------+
|
||||
| zerom | b2-plyp, b3-lyp, b97-d, b-lyp, b-p, pbe, pbe0, lc-wpbe |
|
||||
+------------------+--------------------------------------------------------------------------------+
|
||||
| | | | b-p, b-lyp, revpbe, rpbe, b97-d, pbe, rpw86-pbe, b3-lyp, tpss, hf, tpss0, |
|
||||
| | | | pbe0, hse06, revpbe38, pw6b95, b2-plyp, dsd-blyp, dsd-blyp-fc, bop, mpwlyp, |
|
||||
| | bj | | o-lyp, pbesol, bpbe, opbe, ssb, revssb, otpss, b3pw91, bh-lyp, revpbe0, |
|
||||
| | | | tpssh, mpw1b95, pwb6k, b1b95, bmk, cam-b3lyp, lc-wpbe, b2gp-plyp, ptpss, |
|
||||
| | | | pwpb95, hf/mixed, hf/sv, hf/minis, b3lyp/6-31gd, hcth120, pw1pw, pwgga, |
|
||||
| | | | hsesol, hf3c, hf3cv, pbeh3c, pbeh-3c |
|
||||
+------------------+--------------------------------------------------------------------------------+
|
||||
| bjm | b2-plyp, b3-lyp, b97-d, b-lyp, b-p, pbe, pbe0, lc-wpbe |
|
||||
+------------------+--------------------------------------------------------------------------------+
|
||||
|
||||
|
||||
This style is primarily supposed to be used combined with a
|
||||
machine-learned interatomic potential trained on a DFT dataset (the
|
||||
selected XC functional should be chosen accordingly) via the
|
||||
:doc:`pair_style hybrid <pair_hybrid>` command.
|
||||
|
||||
Coefficients
|
||||
""""""""""""
|
||||
|
||||
All the required coefficients are already stored internally (in the
|
||||
``src/EXTRA-PAIR/d3_parameters.h`` file). The only information to
|
||||
provide are the chemical symbols of the atoms. The number of chemical
|
||||
symbols given must be equal to the number of atom types used and must
|
||||
match their ordering as atom types.
|
||||
|
||||
|
||||
Mixing, shift, table, tail correction, restart, rRESPA info
|
||||
"""""""""""""""""""""""""""""""""""""""""""""""""""""""""""
|
||||
|
||||
This pair style does not support mixing since all parameters are
|
||||
explicit for each pair of atom types.
|
||||
|
||||
This pair style does not support the :doc:`pair_modify` shift, table,
|
||||
and tail options.
|
||||
|
||||
This pair style does not write its information to :doc:`binary restart
|
||||
files <restart>`.
|
||||
|
||||
This pair style can only be used via the *pair* keyword of the
|
||||
:doc:`run_style respa <run_style>` command. It does not support the
|
||||
*inner*, *middle*, *outer* keywords.
|
||||
|
||||
Restrictions
|
||||
""""""""""""
|
||||
|
||||
Style *dispersion/d3* is part of the EXTRA-PAIR package. It is only
|
||||
enabled if LAMMPS was built with that package. See the :doc:`Build
|
||||
package <Build_package>` page for more info.
|
||||
|
||||
It is currently *not* possible to calculate three-body dispersion
|
||||
contributions according to, for example, the Axilrod-Teller-Muto model.
|
||||
|
||||
Related commands
|
||||
""""""""""""""""
|
||||
|
||||
:doc:`pair_coeff <pair_coeff>`
|
||||
|
||||
Default
|
||||
"""""""
|
||||
|
||||
none
|
||||
|
||||
----------
|
||||
|
||||
.. _Grimme1:
|
||||
|
||||
**(Grimme1)** S. Grimme, J. Antony, S. Ehrlich, and H. Krieg, J. Chem. Phys. 132, 154104 (2010).
|
||||
|
||||
.. _Qamar:
|
||||
|
||||
**(Qamar)** M. Qamar, M. Mrovec, T. Lysogorskiy, A. Bochkarev, and R. Drautz, J. Chem. Theory Comput. 19, 5151 (2023).
|
||||
|
||||
.. _Batatia:
|
||||
|
||||
**(Batatia)** I. Batatia, *et al.*, arXiv:2401.0096 (2023).
|
||||
|
||||
.. _Grimme2:
|
||||
|
||||
**(Grimme2)** S. Grimme, S. Ehrlich and L. Goerigk, J. Comput. Chem. 32, 1456 (2011).
|
||||
|
||||
.. _Sherrill:
|
||||
|
||||
**(Sherrill)** D. G. A. Smith, L. A. Burns, K. Patkowski, and C. D. Sherrill, J. Phys. Chem. Lett., 7, 2197, (2016).
|
||||
@ -172,6 +172,7 @@ accelerated styles exist.
|
||||
* :doc:`coul/tt <pair_coul_tt>` - damped charge-dipole Coulomb for Drude dipoles
|
||||
* :doc:`coul/wolf <pair_coul>` - Coulomb via Wolf potential
|
||||
* :doc:`coul/wolf/cs <pair_cs>` - Coulomb via Wolf potential with core/shell adjustments
|
||||
* :doc:`dispersion/d3 <pair_dispersion_d3>` - Dispersion correction for potentials derived from DFT functionals
|
||||
* :doc:`dpd <pair_dpd>` - dissipative particle dynamics (DPD)
|
||||
* :doc:`dpd/coul/slater/long <pair_dpd_coul_slater_long>` - dissipative particle dynamics (DPD) with electrostatic interactions
|
||||
* :doc:`dpd/ext <pair_dpd_ext>` - generalized force field for DPD
|
||||
|
||||
@ -25,6 +25,7 @@ Ackland
|
||||
acks
|
||||
acolor
|
||||
acos
|
||||
acs
|
||||
Acta
|
||||
actinide
|
||||
activationfunctions
|
||||
@ -248,6 +249,7 @@ basename
|
||||
Bashford
|
||||
bashrc
|
||||
Baskes
|
||||
Batatia
|
||||
Batra
|
||||
Bayly
|
||||
bb
|
||||
@ -255,6 +257,7 @@ bcc
|
||||
bcolor
|
||||
bdiam
|
||||
bdw
|
||||
Becke
|
||||
Beckman
|
||||
Becton
|
||||
Behler
|
||||
@ -313,6 +316,7 @@ bitrate
|
||||
bitrates
|
||||
Bitzek
|
||||
Bjerrum
|
||||
bjm
|
||||
Bkappa
|
||||
blabel
|
||||
Blaise
|
||||
@ -1342,6 +1346,7 @@ gmres
|
||||
gname
|
||||
gneb
|
||||
GNEB
|
||||
Goerigk
|
||||
Goga
|
||||
Goldfarb
|
||||
Gompper
|
||||
@ -1707,6 +1712,7 @@ Jaramillo
|
||||
Jarzynski
|
||||
jatempl
|
||||
javascript
|
||||
jcc
|
||||
jcp
|
||||
jea
|
||||
jec
|
||||
@ -1728,6 +1734,7 @@ Jonsson
|
||||
Jorgensen
|
||||
jp
|
||||
jparam
|
||||
jpclett
|
||||
jpeg
|
||||
jpeglib
|
||||
jpg
|
||||
@ -1844,6 +1851,7 @@ Krass
|
||||
Kraus
|
||||
Kremer
|
||||
Kress
|
||||
Krieg
|
||||
Kronik
|
||||
ksh
|
||||
kspace
|
||||
@ -1916,6 +1924,7 @@ lB
|
||||
lbfgs
|
||||
lbl
|
||||
LBtype
|
||||
lc
|
||||
lcbop
|
||||
ld
|
||||
lda
|
||||
@ -2062,6 +2071,7 @@ ly
|
||||
Lybrand
|
||||
Lykotrafitis
|
||||
lyon
|
||||
lyp
|
||||
Lysogorskiy
|
||||
Lyulin
|
||||
lz
|
||||
@ -2827,12 +2837,14 @@ pathangle
|
||||
pathname
|
||||
pathnames
|
||||
Patera
|
||||
Patkowski
|
||||
Patomtrans
|
||||
Pattnaik
|
||||
Pavese
|
||||
Pavia
|
||||
Paxton
|
||||
pbc
|
||||
pbe
|
||||
pc
|
||||
pcg
|
||||
pchain
|
||||
@ -2923,6 +2935,7 @@ ploop
|
||||
PloS
|
||||
plt
|
||||
plumedfile
|
||||
plyp
|
||||
pmb
|
||||
pmcmoves
|
||||
pme
|
||||
@ -3065,6 +3078,7 @@ qE
|
||||
qeff
|
||||
qelectron
|
||||
qeq
|
||||
Qamar
|
||||
QeQ
|
||||
QEq
|
||||
qfactor
|
||||
@ -3433,6 +3447,7 @@ Shardlow
|
||||
shawn
|
||||
Shen
|
||||
Shenderova
|
||||
Sherrill
|
||||
Shi
|
||||
Shiga
|
||||
Shinoda
|
||||
@ -4120,6 +4135,7 @@ workflows
|
||||
Workum
|
||||
Worley
|
||||
wormlike
|
||||
wpbe
|
||||
Wriggers
|
||||
writedata
|
||||
Wuppertal
|
||||
@ -4240,6 +4256,7 @@ Zemer
|
||||
zenodo
|
||||
Zentrum
|
||||
Zepeda
|
||||
zerom
|
||||
zflag
|
||||
Zhang
|
||||
Zhao
|
||||
|
||||
50
examples/LEPTON/in.efield-lepton
Normal file
50
examples/LEPTON/in.efield-lepton
Normal file
@ -0,0 +1,50 @@
|
||||
# Point dipoles in a 3d box with an external potential (ignoring dipolar interactions)
|
||||
|
||||
units lj
|
||||
atom_style hybrid sphere dipole
|
||||
dimension 3
|
||||
boundary s s s
|
||||
region box block -2 2 -2 2 -2 2
|
||||
|
||||
create_box 1 box
|
||||
create_atoms 1 random 100 12345 NULL
|
||||
|
||||
# need both mass settings due to hybrid atom style
|
||||
mass 1 1.0
|
||||
set group all mass 1.0
|
||||
set group all diameter 0.1
|
||||
|
||||
set group all dipole/random 98934 0.01
|
||||
pair_style none
|
||||
comm_modify cutoff 3.0
|
||||
|
||||
velocity all create 0.0 87287 mom yes rot yes
|
||||
|
||||
fix 1 all nve/sphere update dipole
|
||||
|
||||
###############################################################################################################
|
||||
## Yukawa potential
|
||||
#fix 2 all efield/lepton "A*exp(-B*r)/r; r=abs(sqrt(x^2+y^2+z^2)); A = 0.1; B = 5" step 1e-8
|
||||
|
||||
## Gradually increasing uniform field
|
||||
#variable E equal ramp(0,1)
|
||||
#fix 2 all efield/lepton "-v_E*(x+y+z)"
|
||||
|
||||
## Linear gradient field
|
||||
fix 2 all efield/lepton "-1/6*x^3" step 1e-6
|
||||
|
||||
fix_modify 2 energy yes
|
||||
|
||||
###############################################################################################################
|
||||
|
||||
timestep 1e-3
|
||||
|
||||
compute erot all erotate/sphere
|
||||
variable etotal equal "ke + c_erot + pe" # thermo etotal doesn't include erot
|
||||
thermo_style custom step temp ke c_erot pe v_etotal
|
||||
thermo 500
|
||||
thermo_modify norm no
|
||||
|
||||
#dump 1 all custom 500 dump.dipole id x y z diameter mux muy muz fx fy fz tqx tqy tqz
|
||||
|
||||
run 10000
|
||||
115
examples/LEPTON/log.13Jan25.efield-lepton.g++.1
Normal file
115
examples/LEPTON/log.13Jan25.efield-lepton.g++.1
Normal file
@ -0,0 +1,115 @@
|
||||
LAMMPS (19 Nov 2024 - Development - patch_19Nov2024-283-g742c869534-modified)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
# Point dipoles in a 3d box with an external potential (ignoring dipolar interactions)
|
||||
|
||||
units lj
|
||||
atom_style hybrid sphere dipole
|
||||
WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (src/atom_vec_hybrid.cpp:132)
|
||||
dimension 3
|
||||
boundary s s s
|
||||
region box block -2 2 -2 2 -2 2
|
||||
|
||||
create_box 1 box
|
||||
Created orthogonal box = (-2 -2 -2) to (2 2 2)
|
||||
1 by 1 by 1 MPI processor grid
|
||||
create_atoms 1 random 100 12345 NULL
|
||||
Created 100 atoms
|
||||
using lattice units in orthogonal box = (-2.0004 -2.0004 -2.0004) to (2.0004 2.0004 2.0004)
|
||||
create_atoms CPU = 0.000 seconds
|
||||
|
||||
# need both mass settings due to hybrid atom style
|
||||
mass 1 1.0
|
||||
set group all mass 1.0
|
||||
Setting atom values ...
|
||||
100 settings made for mass
|
||||
set group all diameter 0.1
|
||||
Setting atom values ...
|
||||
100 settings made for diameter
|
||||
|
||||
set group all dipole/random 98934 0.01
|
||||
Setting atom values ...
|
||||
100 settings made for dipole/random
|
||||
pair_style none
|
||||
comm_modify cutoff 3.0
|
||||
|
||||
velocity all create 0.0 87287 mom yes rot yes
|
||||
|
||||
fix 1 all nve/sphere update dipole
|
||||
|
||||
###############################################################################################################
|
||||
## Yukawa potential
|
||||
#fix 2 all efield/lepton "A*exp(-B*r)/r; r=abs(sqrt(x^2+y^2+z^2)); A = 0.1; B = 5" step 1e-8
|
||||
|
||||
## Gradually increasing uniform field
|
||||
#variable E equal ramp(0,1)
|
||||
#fix 2 all efield/lepton "-v_E*(x+y+z)"
|
||||
|
||||
## Linear gradient field
|
||||
fix 2 all efield/lepton "-1/6*x^3" step 1e-6
|
||||
|
||||
fix_modify 2 energy yes
|
||||
|
||||
###############################################################################################################
|
||||
|
||||
timestep 1e-3
|
||||
|
||||
compute erot all erotate/sphere
|
||||
variable etotal equal "ke + c_erot + pe" # thermo etotal doesn't include erot
|
||||
thermo_style custom step temp ke c_erot pe v_etotal
|
||||
thermo 500
|
||||
thermo_modify norm no
|
||||
|
||||
#dump 1 all custom 500 dump.dipole id x y z diameter mux muy muz fx fy fz tqx tqy tqz
|
||||
|
||||
run 10000
|
||||
WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (src/atom.cpp:2442)
|
||||
Per MPI rank memory allocation (min/avg/max) = 4.273 | 4.273 | 4.273 Mbytes
|
||||
Step Temp KinEng c_erot PotEng v_etotal
|
||||
0 0 0 0 0.036419797 0.036419797
|
||||
500 3.7159175e-06 0.00055181374 0.44262618 -0.40675701 0.036420985
|
||||
1000 1.2808438e-05 0.0019020531 0.24499116 -0.21047295 0.036420259
|
||||
1500 2.8343769e-05 0.0042090498 0.26504485 -0.2328336 0.036420307
|
||||
2000 4.8796894e-05 0.0072463388 0.30953526 -0.28036098 0.036420618
|
||||
2500 7.8933715e-05 0.011721657 0.2015076 -0.17680909 0.036420173
|
||||
3000 0.00011381678 0.016901791 0.31002163 -0.29050294 0.036420476
|
||||
3500 0.00015650339 0.023240753 0.27837968 -0.26520001 0.036420418
|
||||
4000 0.00020429109 0.030337227 0.26201101 -0.25592795 0.036420289
|
||||
4500 0.00026362339 0.039148074 0.29769952 -0.3004271 0.036420499
|
||||
5000 0.00033328941 0.049493478 0.21642442 -0.22949776 0.036420131
|
||||
5500 0.00040914224 0.060757622 0.28422322 -0.30856047 0.036420377
|
||||
6000 0.00049425119 0.073396302 0.31767 -0.35464572 0.03642058
|
||||
6500 0.00058508892 0.086885704 0.29079532 -0.34126075 0.036420276
|
||||
7000 0.00069845073 0.10371993 0.25776048 -0.32506015 0.036420262
|
||||
7500 0.0008215656 0.12200249 0.27033777 -0.35591972 0.036420539
|
||||
8000 0.00095528125 0.14185927 0.33943527 -0.44487406 0.036420479
|
||||
8500 0.0011052502 0.16412965 0.26727165 -0.39498109 0.036420218
|
||||
9000 0.0012738298 0.18916373 0.31082058 -0.46356382 0.036420485
|
||||
9500 0.001464197 0.21743325 0.25669856 -0.43771158 0.036420224
|
||||
10000 0.0016627654 0.24692067 0.36273185 -0.57323194 0.036420578
|
||||
Loop time of 0.84714 on 1 procs for 10000 steps with 100 atoms
|
||||
|
||||
Performance: 1019901.911 tau/day, 11804.420 timesteps/s, 1.180 Matom-step/s
|
||||
62.3% 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 | 0 | 0 | 0.0 | 0.00
|
||||
Neigh | 9.21e-07 | 9.21e-07 | 9.21e-07 | 0.0 | 0.00
|
||||
Comm | 0.00094138 | 0.00094138 | 0.00094138 | 0.0 | 0.11
|
||||
Output | 0.0001983 | 0.0001983 | 0.0001983 | 0.0 | 0.02
|
||||
Modify | 0.84105 | 0.84105 | 0.84105 | 0.0 | 99.28
|
||||
Other | | 0.004946 | | | 0.58
|
||||
|
||||
Nlocal: 100 ave 100 max 100 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 = 5
|
||||
Dangerous builds = 0
|
||||
Total wall time: 0:00:00
|
||||
115
examples/LEPTON/log.13Jan25.efield-lepton.g++.4
Normal file
115
examples/LEPTON/log.13Jan25.efield-lepton.g++.4
Normal file
@ -0,0 +1,115 @@
|
||||
LAMMPS (19 Nov 2024 - Development - patch_19Nov2024-283-g742c869534-modified)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
# Point dipoles in a 3d box with an external potential (ignoring dipolar interactions)
|
||||
|
||||
units lj
|
||||
atom_style hybrid sphere dipole
|
||||
WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (src/atom_vec_hybrid.cpp:132)
|
||||
dimension 3
|
||||
boundary s s s
|
||||
region box block -2 2 -2 2 -2 2
|
||||
|
||||
create_box 1 box
|
||||
Created orthogonal box = (-2 -2 -2) to (2 2 2)
|
||||
1 by 2 by 2 MPI processor grid
|
||||
create_atoms 1 random 100 12345 NULL
|
||||
Created 100 atoms
|
||||
using lattice units in orthogonal box = (-2.0004 -2.0004 -2.0004) to (2.0004 2.0004 2.0004)
|
||||
create_atoms CPU = 0.000 seconds
|
||||
|
||||
# need both mass settings due to hybrid atom style
|
||||
mass 1 1.0
|
||||
set group all mass 1.0
|
||||
Setting atom values ...
|
||||
100 settings made for mass
|
||||
set group all diameter 0.1
|
||||
Setting atom values ...
|
||||
100 settings made for diameter
|
||||
|
||||
set group all dipole/random 98934 0.01
|
||||
Setting atom values ...
|
||||
100 settings made for dipole/random
|
||||
pair_style none
|
||||
comm_modify cutoff 3.0
|
||||
|
||||
velocity all create 0.0 87287 mom yes rot yes
|
||||
|
||||
fix 1 all nve/sphere update dipole
|
||||
|
||||
###############################################################################################################
|
||||
## Yukawa potential
|
||||
#fix 2 all efield/lepton "A*exp(-B*r)/r; r=abs(sqrt(x^2+y^2+z^2)); A = 0.1; B = 5" step 1e-8
|
||||
|
||||
## Gradually increasing uniform field
|
||||
#variable E equal ramp(0,1)
|
||||
#fix 2 all efield/lepton "-v_E*(x+y+z)"
|
||||
|
||||
## Linear gradient field
|
||||
fix 2 all efield/lepton "-1/6*x^3" step 1e-6
|
||||
|
||||
fix_modify 2 energy yes
|
||||
|
||||
###############################################################################################################
|
||||
|
||||
timestep 1e-3
|
||||
|
||||
compute erot all erotate/sphere
|
||||
variable etotal equal "ke + c_erot + pe" # thermo etotal doesn't include erot
|
||||
thermo_style custom step temp ke c_erot pe v_etotal
|
||||
thermo 500
|
||||
thermo_modify norm no
|
||||
|
||||
#dump 1 all custom 500 dump.dipole id x y z diameter mux muy muz fx fy fz tqx tqy tqz
|
||||
|
||||
run 10000
|
||||
WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (src/atom.cpp:2442)
|
||||
Per MPI rank memory allocation (min/avg/max) = 4.289 | 4.289 | 4.289 Mbytes
|
||||
Step Temp KinEng c_erot PotEng v_etotal
|
||||
0 0 0 0 0.036419797 0.036419797
|
||||
500 3.7159175e-06 0.00055181374 0.44262618 -0.40675701 0.036420985
|
||||
1000 1.2808438e-05 0.0019020531 0.24499116 -0.21047295 0.036420259
|
||||
1500 2.8343769e-05 0.0042090498 0.26504485 -0.2328336 0.036420307
|
||||
2000 4.8796894e-05 0.0072463388 0.30953526 -0.28036098 0.036420618
|
||||
2500 7.8933715e-05 0.011721657 0.2015076 -0.17680909 0.036420173
|
||||
3000 0.00011381678 0.016901791 0.31002163 -0.29050294 0.036420476
|
||||
3500 0.00015650339 0.023240753 0.27837968 -0.26520001 0.036420418
|
||||
4000 0.00020429109 0.030337227 0.26201101 -0.25592795 0.036420289
|
||||
4500 0.00026362339 0.039148074 0.29769952 -0.3004271 0.036420499
|
||||
5000 0.00033328941 0.049493478 0.21642442 -0.22949776 0.036420131
|
||||
5500 0.00040914224 0.060757622 0.28422322 -0.30856047 0.036420377
|
||||
6000 0.00049425119 0.073396302 0.31767 -0.35464572 0.03642058
|
||||
6500 0.00058508892 0.086885704 0.29079532 -0.34126075 0.036420276
|
||||
7000 0.00069845073 0.10371993 0.25776048 -0.32506015 0.036420262
|
||||
7500 0.0008215656 0.12200249 0.27033777 -0.35591972 0.036420539
|
||||
8000 0.00095528125 0.14185927 0.33943527 -0.44487406 0.036420479
|
||||
8500 0.0011052502 0.16412965 0.26727165 -0.39498109 0.036420218
|
||||
9000 0.0012738298 0.18916373 0.31082058 -0.46356382 0.036420485
|
||||
9500 0.001464197 0.21743325 0.25669856 -0.43771158 0.036420224
|
||||
10000 0.0016627654 0.24692067 0.36273185 -0.57323194 0.036420578
|
||||
Loop time of 0.985035 on 4 procs for 10000 steps with 100 atoms
|
||||
|
||||
Performance: 877125.838 tau/day, 10151.919 timesteps/s, 1.015 Matom-step/s
|
||||
67.7% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0 | 0 | 0 | 0.0 | 0.00
|
||||
Neigh | 7.22e-07 | 8.9125e-07 | 1.031e-06 | 0.0 | 0.00
|
||||
Comm | 0.09818 | 0.1024 | 0.10798 | 1.1 | 10.40
|
||||
Output | 0.00021634 | 0.00028668 | 0.00044312 | 0.0 | 0.03
|
||||
Modify | 0.773 | 0.81845 | 0.84055 | 3.0 | 83.09
|
||||
Other | | 0.06389 | | | 6.49
|
||||
|
||||
Nlocal: 25 ave 30 max 23 min
|
||||
Histogram: 2 1 0 0 0 0 0 0 0 1
|
||||
Nghost: 75 ave 77 max 70 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 1 2
|
||||
Neighs: 0 ave 0 max 0 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 0
|
||||
Ave neighs/atom = 0
|
||||
Neighbor list builds = 5
|
||||
Dangerous builds = 0
|
||||
Total wall time: 0:00:00
|
||||
6
examples/PACKAGES/dispersion/README
Normal file
6
examples/PACKAGES/dispersion/README
Normal file
@ -0,0 +1,6 @@
|
||||
To run these examples, one needs to compile LAMMPS with the ML-PACE (-DPKG_ML-PACE=ON) and the EXTRA-PAIR packages (-DPKG_EXTRA-PAIR=ON).
|
||||
|
||||
These examples show how to combine a short-ranged ML potential with a dispersion correction scheme. Here we combine a general-purpose ACE potential for carbon (10.1021/acs.jctc.2c01149), with two different dispersion correction schemes:
|
||||
- D2 (a pure two-body potential, here tabulated)
|
||||
- D3 (a many-body potential, implemented in LAMMPS).
|
||||
|
||||
36
examples/PACKAGES/dispersion/in.d2
Normal file
36
examples/PACKAGES/dispersion/in.d2
Normal file
@ -0,0 +1,36 @@
|
||||
atom_style atomic
|
||||
units metal
|
||||
boundary p p p
|
||||
atom_modify sort 0 0.0
|
||||
|
||||
lattice sc 1.0
|
||||
region box block 0 10 0 10 0 10
|
||||
create_box 1 box
|
||||
create_atoms 1 region box
|
||||
|
||||
variable l equal 47.6
|
||||
change_box all x final 0 $l y final 0 $l z final 0 $l remap
|
||||
region world block INF INF INF INF INF INF
|
||||
|
||||
### interactions
|
||||
pair_style hybrid/overlay pace table linear 10000
|
||||
pair_coeff * * pace potential_files/c_ace.yace C
|
||||
pair_coeff * * table potential_files/d2.table D2 9.0
|
||||
|
||||
mass 1 12.011000
|
||||
velocity all create 200 1234
|
||||
|
||||
compute c1 all pair pace
|
||||
compute c2 all pair table
|
||||
|
||||
# calculate the e/atom for each pair style individually
|
||||
variable dUpace equal c_c1/atoms
|
||||
variable dUd2 equal c_c2/atoms
|
||||
|
||||
### run
|
||||
timestep 0.001
|
||||
fix 1 all nvt temp 200.0 200.0 0.01
|
||||
thermo_style custom step temp pe press etotal v_dUpace v_dUd2
|
||||
thermo 10
|
||||
run 100
|
||||
|
||||
36
examples/PACKAGES/dispersion/in.d3
Normal file
36
examples/PACKAGES/dispersion/in.d3
Normal file
@ -0,0 +1,36 @@
|
||||
atom_style atomic
|
||||
units metal
|
||||
boundary p p p
|
||||
atom_modify sort 0 0.0
|
||||
|
||||
lattice sc 1.0
|
||||
region box block 0 10 0 10 0 10
|
||||
create_box 1 box
|
||||
create_atoms 1 region box
|
||||
|
||||
variable l equal 47.6
|
||||
change_box all x final 0 $l y final 0 $l z final 0 $l remap
|
||||
region world block INF INF INF INF INF INF
|
||||
|
||||
### interactions
|
||||
pair_style hybrid/overlay pace dispersion/d3 bj pbe 16.0 16.0
|
||||
pair_coeff * * pace potential_files/c_ace.yace C
|
||||
pair_coeff * * dispersion/d3 C
|
||||
|
||||
mass 1 12.011000
|
||||
velocity all create 200 1234
|
||||
|
||||
compute c1 all pair pace
|
||||
compute c2 all pair dispersion/d3
|
||||
|
||||
# calculate the e/atom for each pair style individually
|
||||
variable Upace equal c_c1/atoms
|
||||
variable Ud3 equal c_c2/atoms
|
||||
|
||||
### run
|
||||
timestep 0.001
|
||||
fix 1 all nvt temp 200.0 200.0 0.01
|
||||
thermo_style custom step temp pe press etotal v_Upace v_Ud3
|
||||
thermo 10
|
||||
run 100
|
||||
|
||||
122
examples/PACKAGES/dispersion/log.20Dec2024.d2.g++.1
Normal file
122
examples/PACKAGES/dispersion/log.20Dec2024.d2.g++.1
Normal file
@ -0,0 +1,122 @@
|
||||
LAMMPS (19 Nov 2024 - Development - patch_19Nov2024-125-g095d33dafb)
|
||||
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:99)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
atom_style atomic
|
||||
units metal
|
||||
boundary p p p
|
||||
atom_modify sort 0 0.0
|
||||
|
||||
lattice sc 1.0
|
||||
Lattice spacing in x,y,z = 1 1 1
|
||||
region box block 0 10 0 10 0 10
|
||||
create_box 1 box
|
||||
Created orthogonal box = (0 0 0) to (10 10 10)
|
||||
1 by 1 by 1 MPI processor grid
|
||||
create_atoms 1 region box
|
||||
Created 1000 atoms
|
||||
using lattice units in orthogonal box = (0 0 0) to (10 10 10)
|
||||
create_atoms CPU = 0.000 seconds
|
||||
|
||||
variable l equal 47.6
|
||||
change_box all x final 0 $l y final 0 $l z final 0 $l remap
|
||||
change_box all x final 0 47.6 y final 0 $l z final 0 $l remap
|
||||
change_box all x final 0 47.6 y final 0 47.6 z final 0 $l remap
|
||||
change_box all x final 0 47.6 y final 0 47.6 z final 0 47.6 remap
|
||||
Changing box ...
|
||||
orthogonal box = (0 0 0) to (47.6 10 10)
|
||||
orthogonal box = (0 0 0) to (47.6 47.6 10)
|
||||
orthogonal box = (0 0 0) to (47.6 47.6 47.6)
|
||||
region world block INF INF INF INF INF INF
|
||||
|
||||
### interactions
|
||||
pair_style hybrid/overlay pace table linear 10000
|
||||
ACE version: 2023.11.25
|
||||
Recursive evaluator is used
|
||||
pair_coeff * * pace potential_files/c_ace.yace C
|
||||
Loading potential_files/c_ace.yace
|
||||
Total number of basis functions
|
||||
C: 20 (r=1) 455 (r>1)
|
||||
Mapping LAMMPS atom type #1(C) -> ACE species type #0
|
||||
pair_coeff * * table potential_files/d2.table D2 9.0
|
||||
Reading pair table potential file potential_files/d2.table with DATE: 2021-12-16
|
||||
WARNING: 8063 of 20000 force values in table D2 are inconsistent with -dE/dr.
|
||||
WARNING: Should only be flagged at inflection points (src/pair_table.cpp:466)
|
||||
WARNING: 2386 of 20000 distance values in table 1e-06 with relative error
|
||||
WARNING: over D2 to re-computed values (src/pair_table.cpp:474)
|
||||
|
||||
mass 1 12.011000
|
||||
velocity all create 200 1234
|
||||
|
||||
compute c1 all pair pace
|
||||
compute c2 all pair table
|
||||
|
||||
# calculate the e/atom for each pair style individually
|
||||
variable dUpace equal c_c1/atoms
|
||||
variable dUd2 equal c_c2/atoms
|
||||
|
||||
### run
|
||||
timestep 0.001
|
||||
fix 1 all nvt temp 200.0 200.0 0.01
|
||||
thermo_style custom step temp pe press etotal v_dUpace v_dUd2
|
||||
thermo 10
|
||||
run 100
|
||||
Neighbor list info ...
|
||||
update: every = 1 steps, delay = 0 steps, check = yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 11
|
||||
ghost atom cutoff = 11
|
||||
binsize = 5.5, bins = 9 9 9
|
||||
2 neighbor lists, perpetual/occasional/extra = 2 0 0
|
||||
(1) pair pace, perpetual
|
||||
attributes: full, newton on, cut 7.5
|
||||
pair build: full/bin/atomonly
|
||||
stencil: full/bin/3d
|
||||
bin: standard
|
||||
(2) pair table, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/atomonly/newton
|
||||
stencil: half/bin/3d
|
||||
bin: standard
|
||||
Per MPI rank memory allocation (min/avg/max) = 3.735 | 3.735 | 3.735 Mbytes
|
||||
Step Temp PotEng Press TotEng v_dUpace v_dUd2
|
||||
0 200 -262.26589 -9971.6713 -236.43971 -0.2577066 -0.0045592958
|
||||
10 198.01563 -261.95164 -9936.5218 -236.38171 -0.25738489 -0.004566747
|
||||
20 199.80384 -261.06484 -9826.0969 -235.26399 -0.25647577 -0.0045890709
|
||||
30 200.79867 -259.7549 -9655.8924 -233.82559 -0.25512792 -0.0046269853
|
||||
40 194.7303 -258.36397 -9450.9508 -233.21827 -0.25368377 -0.004680203
|
||||
50 197.08802 -257.40377 -9200.5727 -231.95362 -0.25265301 -0.0047507608
|
||||
60 204.21755 -257.66495 -8919.2309 -231.29416 -0.25282305 -0.0048419012
|
||||
70 216.81983 -260.19034 -8702.5441 -232.19221 -0.25523198 -0.0049583602
|
||||
80 242.71952 -266.40641 -8617.9868 -235.06383 -0.26129243 -0.0051139831
|
||||
90 294.45869 -279.46195 -8724.2954 -241.43824 -0.27411961 -0.0053423377
|
||||
100 400.44323 -307.29577 -9070.6387 -255.58618 -0.30165815 -0.0056376175
|
||||
Loop time of 2.66184 on 1 procs for 100 steps with 1000 atoms
|
||||
|
||||
Performance: 3.246 ns/day, 7.394 hours/ns, 37.568 timesteps/s, 37.568 katom-step/s
|
||||
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 2.6584 | 2.6584 | 2.6584 | 0.0 | 99.87
|
||||
Neigh | 0.0012861 | 0.0012861 | 0.0012861 | 0.0 | 0.05
|
||||
Comm | 0.00064617 | 0.00064617 | 0.00064617 | 0.0 | 0.02
|
||||
Output | 0.00024173 | 0.00024173 | 0.00024173 | 0.0 | 0.01
|
||||
Modify | 0.00099328 | 0.00099328 | 0.00099328 | 0.0 | 0.04
|
||||
Other | | 0.0002431 | | | 0.01
|
||||
|
||||
Nlocal: 1000 ave 1000 max 1000 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 2375 ave 2375 max 2375 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 26027 ave 26027 max 26027 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
FullNghs: 17736 ave 17736 max 17736 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 26027
|
||||
Ave neighs/atom = 26.027
|
||||
Neighbor list builds = 1
|
||||
Dangerous builds = 0
|
||||
|
||||
Total wall time: 0:00:02
|
||||
122
examples/PACKAGES/dispersion/log.20Dec2024.d2.g++.4
Normal file
122
examples/PACKAGES/dispersion/log.20Dec2024.d2.g++.4
Normal file
@ -0,0 +1,122 @@
|
||||
LAMMPS (19 Nov 2024 - Development - patch_19Nov2024-125-g095d33dafb)
|
||||
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:99)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
atom_style atomic
|
||||
units metal
|
||||
boundary p p p
|
||||
atom_modify sort 0 0.0
|
||||
|
||||
lattice sc 1.0
|
||||
Lattice spacing in x,y,z = 1 1 1
|
||||
region box block 0 10 0 10 0 10
|
||||
create_box 1 box
|
||||
Created orthogonal box = (0 0 0) to (10 10 10)
|
||||
1 by 2 by 2 MPI processor grid
|
||||
create_atoms 1 region box
|
||||
Created 1000 atoms
|
||||
using lattice units in orthogonal box = (0 0 0) to (10 10 10)
|
||||
create_atoms CPU = 0.000 seconds
|
||||
|
||||
variable l equal 47.6
|
||||
change_box all x final 0 $l y final 0 $l z final 0 $l remap
|
||||
change_box all x final 0 47.6 y final 0 $l z final 0 $l remap
|
||||
change_box all x final 0 47.6 y final 0 47.6 z final 0 $l remap
|
||||
change_box all x final 0 47.6 y final 0 47.6 z final 0 47.6 remap
|
||||
Changing box ...
|
||||
orthogonal box = (0 0 0) to (47.6 10 10)
|
||||
orthogonal box = (0 0 0) to (47.6 47.6 10)
|
||||
orthogonal box = (0 0 0) to (47.6 47.6 47.6)
|
||||
region world block INF INF INF INF INF INF
|
||||
|
||||
### interactions
|
||||
pair_style hybrid/overlay pace table linear 10000
|
||||
ACE version: 2023.11.25
|
||||
Recursive evaluator is used
|
||||
pair_coeff * * pace potential_files/c_ace.yace C
|
||||
Loading potential_files/c_ace.yace
|
||||
Total number of basis functions
|
||||
C: 20 (r=1) 455 (r>1)
|
||||
Mapping LAMMPS atom type #1(C) -> ACE species type #0
|
||||
pair_coeff * * table potential_files/d2.table D2 9.0
|
||||
Reading pair table potential file potential_files/d2.table with DATE: 2021-12-16
|
||||
WARNING: 8063 of 20000 force values in table D2 are inconsistent with -dE/dr.
|
||||
WARNING: Should only be flagged at inflection points (src/pair_table.cpp:466)
|
||||
WARNING: 2386 of 20000 distance values in table 1e-06 with relative error
|
||||
WARNING: over D2 to re-computed values (src/pair_table.cpp:474)
|
||||
|
||||
mass 1 12.011000
|
||||
velocity all create 200 1234
|
||||
|
||||
compute c1 all pair pace
|
||||
compute c2 all pair table
|
||||
|
||||
# calculate the e/atom for each pair style individually
|
||||
variable dUpace equal c_c1/atoms
|
||||
variable dUd2 equal c_c2/atoms
|
||||
|
||||
### run
|
||||
timestep 0.001
|
||||
fix 1 all nvt temp 200.0 200.0 0.01
|
||||
thermo_style custom step temp pe press etotal v_dUpace v_dUd2
|
||||
thermo 10
|
||||
run 100
|
||||
Neighbor list info ...
|
||||
update: every = 1 steps, delay = 0 steps, check = yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 11
|
||||
ghost atom cutoff = 11
|
||||
binsize = 5.5, bins = 9 9 9
|
||||
2 neighbor lists, perpetual/occasional/extra = 2 0 0
|
||||
(1) pair pace, perpetual
|
||||
attributes: full, newton on, cut 7.5
|
||||
pair build: full/bin/atomonly
|
||||
stencil: full/bin/3d
|
||||
bin: standard
|
||||
(2) pair table, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/atomonly/newton
|
||||
stencil: half/bin/3d
|
||||
bin: standard
|
||||
Per MPI rank memory allocation (min/avg/max) = 3.655 | 3.655 | 3.655 Mbytes
|
||||
Step Temp PotEng Press TotEng v_dUpace v_dUd2
|
||||
0 200 -262.26589 -9971.6713 -236.43971 -0.2577066 -0.0045592958
|
||||
10 198.00622 -261.95011 -9934.5046 -236.38139 -0.25738304 -0.0045670733
|
||||
20 199.81545 -261.06219 -9818.4051 -235.25985 -0.25647183 -0.0045903655
|
||||
30 200.85902 -259.76256 -9639.9086 -233.82546 -0.25513263 -0.0046299265
|
||||
40 195.00229 -258.4153 -9425.3772 -233.23448 -0.25372979 -0.0046855071
|
||||
50 198.00573 -257.57066 -9164.7658 -232.00201 -0.25281159 -0.0047590772
|
||||
60 206.26759 -258.09159 -8877.0162 -231.45607 -0.25323684 -0.0048547477
|
||||
70 219.81939 -261.10607 -8668.5789 -232.7206 -0.25612771 -0.0049783595
|
||||
80 250.27428 -268.27862 -8601.1343 -235.96048 -0.2631332 -0.0051454143
|
||||
90 308.88167 -283.24793 -8745.8792 -243.36177 -0.27785093 -0.0053969977
|
||||
100 427.60692 -315.05776 -9147.2389 -259.8405 -0.30933434 -0.0057234269
|
||||
Loop time of 0.69628 on 4 procs for 100 steps with 1000 atoms
|
||||
|
||||
Performance: 12.409 ns/day, 1.934 hours/ns, 143.620 timesteps/s, 143.620 katom-step/s
|
||||
99.5% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.67839 | 0.68307 | 0.69054 | 0.6 | 98.10
|
||||
Neigh | 0.00034181 | 0.00034811 | 0.00036188 | 0.0 | 0.05
|
||||
Comm | 0.0045334 | 0.012031 | 0.016704 | 4.4 | 1.73
|
||||
Output | 0.00015123 | 0.00017175 | 0.0002318 | 0.0 | 0.02
|
||||
Modify | 0.00041346 | 0.00043062 | 0.00044327 | 0.0 | 0.06
|
||||
Other | | 0.0002301 | | | 0.03
|
||||
|
||||
Nlocal: 250 ave 261 max 246 min
|
||||
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||||
Nghost: 1250 ave 1254 max 1239 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 3
|
||||
Neighs: 6501 ave 6778 max 6320 min
|
||||
Histogram: 1 0 2 0 0 0 0 0 0 1
|
||||
FullNghs: 4421.5 ave 4595 max 4332 min
|
||||
Histogram: 1 2 0 0 0 0 0 0 0 1
|
||||
|
||||
Total # of neighbors = 26004
|
||||
Ave neighs/atom = 26.004
|
||||
Neighbor list builds = 1
|
||||
Dangerous builds = 0
|
||||
|
||||
Total wall time: 0:00:00
|
||||
117
examples/PACKAGES/dispersion/log.20Dec2024.d3.g++.1
Normal file
117
examples/PACKAGES/dispersion/log.20Dec2024.d3.g++.1
Normal file
@ -0,0 +1,117 @@
|
||||
LAMMPS (19 Nov 2024 - Development - patch_19Nov2024-125-g095d33dafb)
|
||||
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:99)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
atom_style atomic
|
||||
units metal
|
||||
boundary p p p
|
||||
atom_modify sort 0 0.0
|
||||
|
||||
lattice sc 1.0
|
||||
Lattice spacing in x,y,z = 1 1 1
|
||||
region box block 0 10 0 10 0 10
|
||||
create_box 1 box
|
||||
Created orthogonal box = (0 0 0) to (10 10 10)
|
||||
1 by 1 by 1 MPI processor grid
|
||||
create_atoms 1 region box
|
||||
Created 1000 atoms
|
||||
using lattice units in orthogonal box = (0 0 0) to (10 10 10)
|
||||
create_atoms CPU = 0.000 seconds
|
||||
|
||||
variable l equal 47.6
|
||||
change_box all x final 0 $l y final 0 $l z final 0 $l remap
|
||||
change_box all x final 0 47.6 y final 0 $l z final 0 $l remap
|
||||
change_box all x final 0 47.6 y final 0 47.6 z final 0 $l remap
|
||||
change_box all x final 0 47.6 y final 0 47.6 z final 0 47.6 remap
|
||||
Changing box ...
|
||||
orthogonal box = (0 0 0) to (47.6 10 10)
|
||||
orthogonal box = (0 0 0) to (47.6 47.6 10)
|
||||
orthogonal box = (0 0 0) to (47.6 47.6 47.6)
|
||||
region world block INF INF INF INF INF INF
|
||||
|
||||
### interactions
|
||||
pair_style hybrid/overlay pace dispersion/d3 bj pbe 16.0 16.0
|
||||
ACE version: 2023.11.25
|
||||
Recursive evaluator is used
|
||||
pair_coeff * * pace potential_files/c_ace.yace C
|
||||
Loading potential_files/c_ace.yace
|
||||
Total number of basis functions
|
||||
C: 20 (r=1) 455 (r>1)
|
||||
Mapping LAMMPS atom type #1(C) -> ACE species type #0
|
||||
pair_coeff * * dispersion/d3 C
|
||||
|
||||
mass 1 12.011000
|
||||
velocity all create 200 1234
|
||||
|
||||
compute c1 all pair pace
|
||||
compute c2 all pair dispersion/d3
|
||||
|
||||
# calculate the e/atom for each pair style individually
|
||||
variable Upace equal c_c1/atoms
|
||||
variable Ud3 equal c_c2/atoms
|
||||
|
||||
### run
|
||||
timestep 0.001
|
||||
fix 1 all nvt temp 200.0 200.0 0.01
|
||||
thermo_style custom step temp pe press etotal v_Upace v_Ud3
|
||||
thermo 10
|
||||
run 100
|
||||
Neighbor list info ...
|
||||
update: every = 1 steps, delay = 0 steps, check = yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 18
|
||||
ghost atom cutoff = 18
|
||||
binsize = 9, bins = 6 6 6
|
||||
2 neighbor lists, perpetual/occasional/extra = 2 0 0
|
||||
(1) pair pace, perpetual
|
||||
attributes: full, newton on, cut 7.5
|
||||
pair build: full/bin/atomonly
|
||||
stencil: full/bin/3d
|
||||
bin: standard
|
||||
(2) pair dispersion/d3, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/atomonly/newton
|
||||
stencil: half/bin/3d
|
||||
bin: standard
|
||||
Per MPI rank memory allocation (min/avg/max) = 4.225 | 4.225 | 4.225 Mbytes
|
||||
Step Temp PotEng Press TotEng v_Upace v_Ud3
|
||||
0 200 -269.22784 -10163.81 -243.40166 -0.2577066 -0.011521241
|
||||
10 198.05578 -268.91992 -10128.61 -243.34481 -0.25738487 -0.01153505
|
||||
20 199.85092 -268.05146 -10018.116 -242.24454 -0.25647561 -0.011575851
|
||||
30 201.10902 -266.77119 -9847.2946 -240.80181 -0.2551274 -0.011643795
|
||||
40 195.0686 -265.42225 -9641.6992 -240.23287 -0.25368339 -0.011738855
|
||||
50 197.63706 -264.51951 -9390.1455 -238.99847 -0.25265765 -0.011861864
|
||||
60 205.01072 -264.86268 -9107.4427 -238.38947 -0.25284579 -0.012016888
|
||||
70 217.51797 -267.50863 -8890.9916 -239.42034 -0.25529813 -0.012210496
|
||||
80 244.30754 -273.91051 -8806.154 -242.36286 -0.26145652 -0.01245399
|
||||
90 296.72041 -287.2518 -8913.8963 -248.93603 -0.27448382 -0.012767981
|
||||
100 404.07337 -315.6103 -9266.1292 -263.43195 -0.3024416 -0.013168694
|
||||
Loop time of 4.52709 on 1 procs for 100 steps with 1000 atoms
|
||||
|
||||
Performance: 1.909 ns/day, 12.575 hours/ns, 22.089 timesteps/s, 22.089 katom-step/s
|
||||
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 4.5223 | 4.5223 | 4.5223 | 0.0 | 99.89
|
||||
Neigh | 0.0023631 | 0.0023631 | 0.0023631 | 0.0 | 0.05
|
||||
Comm | 0.00088624 | 0.00088624 | 0.00088624 | 0.0 | 0.02
|
||||
Output | 0.00027759 | 0.00027759 | 0.00027759 | 0.0 | 0.01
|
||||
Modify | 0.0010211 | 0.0010211 | 0.0010211 | 0.0 | 0.02
|
||||
Other | | 0.0002737 | | | 0.01
|
||||
|
||||
Nlocal: 1000 ave 1000 max 1000 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 3913 ave 3913 max 3913 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 116409 ave 116409 max 116409 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
FullNghs: 17748 ave 17748 max 17748 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 116409
|
||||
Ave neighs/atom = 116.409
|
||||
Neighbor list builds = 1
|
||||
Dangerous builds = 0
|
||||
|
||||
Total wall time: 0:00:04
|
||||
117
examples/PACKAGES/dispersion/log.20Dec2024.d3.g++.4
Normal file
117
examples/PACKAGES/dispersion/log.20Dec2024.d3.g++.4
Normal file
@ -0,0 +1,117 @@
|
||||
LAMMPS (19 Nov 2024 - Development - patch_19Nov2024-125-g095d33dafb)
|
||||
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:99)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
atom_style atomic
|
||||
units metal
|
||||
boundary p p p
|
||||
atom_modify sort 0 0.0
|
||||
|
||||
lattice sc 1.0
|
||||
Lattice spacing in x,y,z = 1 1 1
|
||||
region box block 0 10 0 10 0 10
|
||||
create_box 1 box
|
||||
Created orthogonal box = (0 0 0) to (10 10 10)
|
||||
1 by 2 by 2 MPI processor grid
|
||||
create_atoms 1 region box
|
||||
Created 1000 atoms
|
||||
using lattice units in orthogonal box = (0 0 0) to (10 10 10)
|
||||
create_atoms CPU = 0.000 seconds
|
||||
|
||||
variable l equal 47.6
|
||||
change_box all x final 0 $l y final 0 $l z final 0 $l remap
|
||||
change_box all x final 0 47.6 y final 0 $l z final 0 $l remap
|
||||
change_box all x final 0 47.6 y final 0 47.6 z final 0 $l remap
|
||||
change_box all x final 0 47.6 y final 0 47.6 z final 0 47.6 remap
|
||||
Changing box ...
|
||||
orthogonal box = (0 0 0) to (47.6 10 10)
|
||||
orthogonal box = (0 0 0) to (47.6 47.6 10)
|
||||
orthogonal box = (0 0 0) to (47.6 47.6 47.6)
|
||||
region world block INF INF INF INF INF INF
|
||||
|
||||
### interactions
|
||||
pair_style hybrid/overlay pace dispersion/d3 bj pbe 16.0 16.0
|
||||
ACE version: 2023.11.25
|
||||
Recursive evaluator is used
|
||||
pair_coeff * * pace potential_files/c_ace.yace C
|
||||
Loading potential_files/c_ace.yace
|
||||
Total number of basis functions
|
||||
C: 20 (r=1) 455 (r>1)
|
||||
Mapping LAMMPS atom type #1(C) -> ACE species type #0
|
||||
pair_coeff * * dispersion/d3 C
|
||||
|
||||
mass 1 12.011000
|
||||
velocity all create 200 1234
|
||||
|
||||
compute c1 all pair pace
|
||||
compute c2 all pair dispersion/d3
|
||||
|
||||
# calculate the e/atom for each pair style individually
|
||||
variable Upace equal c_c1/atoms
|
||||
variable Ud3 equal c_c2/atoms
|
||||
|
||||
### run
|
||||
timestep 0.001
|
||||
fix 1 all nvt temp 200.0 200.0 0.01
|
||||
thermo_style custom step temp pe press etotal v_Upace v_Ud3
|
||||
thermo 10
|
||||
run 100
|
||||
Neighbor list info ...
|
||||
update: every = 1 steps, delay = 0 steps, check = yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 18
|
||||
ghost atom cutoff = 18
|
||||
binsize = 9, bins = 6 6 6
|
||||
2 neighbor lists, perpetual/occasional/extra = 2 0 0
|
||||
(1) pair pace, perpetual
|
||||
attributes: full, newton on, cut 7.5
|
||||
pair build: full/bin/atomonly
|
||||
stencil: full/bin/3d
|
||||
bin: standard
|
||||
(2) pair dispersion/d3, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/atomonly/newton
|
||||
stencil: half/bin/3d
|
||||
bin: standard
|
||||
Per MPI rank memory allocation (min/avg/max) = 3.732 | 3.732 | 3.732 Mbytes
|
||||
Step Temp PotEng Press TotEng v_Upace v_Ud3
|
||||
0 200 -269.22784 -10163.81 -243.40166 -0.2577066 -0.011521241
|
||||
10 198.04813 -268.91867 -10126.59 -243.34454 -0.25738301 -0.011535654
|
||||
20 199.86491 -268.04994 -10010.421 -242.24121 -0.25647167 -0.011578276
|
||||
30 201.18317 -266.78129 -9831.2837 -240.80233 -0.25513213 -0.011649162
|
||||
40 195.35281 -265.47802 -9616.0833 -240.25194 -0.2537296 -0.011748422
|
||||
50 198.56247 -264.69401 -9354.3017 -239.05347 -0.25281709 -0.011876925
|
||||
60 207.17238 -265.30194 -9065.1196 -238.54959 -0.25326251 -0.012039431
|
||||
70 221.05245 -268.44583 -8856.3622 -239.90114 -0.25620278 -0.012243053
|
||||
80 252.00942 -275.82142 -8789.4126 -243.27922 -0.26332044 -0.012500977
|
||||
90 311.21153 -291.09334 -8935.4036 -250.90632 -0.27825852 -0.012834817
|
||||
100 431.24438 -323.45003 -9344.1963 -267.76306 -0.31019084 -0.013259185
|
||||
Loop time of 1.20684 on 4 procs for 100 steps with 1000 atoms
|
||||
|
||||
Performance: 7.159 ns/day, 3.352 hours/ns, 82.861 timesteps/s, 82.861 katom-step/s
|
||||
99.4% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 1.2007 | 1.2019 | 1.2029 | 0.1 | 99.60
|
||||
Neigh | 0.00060541 | 0.00062493 | 0.00064411 | 0.0 | 0.05
|
||||
Comm | 0.0024344 | 0.0033552 | 0.0045996 | 1.4 | 0.28
|
||||
Output | 0.00016956 | 0.00017999 | 0.00021054 | 0.0 | 0.01
|
||||
Modify | 0.00046946 | 0.00048235 | 0.00049796 | 0.0 | 0.04
|
||||
Other | | 0.0002449 | | | 0.02
|
||||
|
||||
Nlocal: 250 ave 261 max 246 min
|
||||
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||||
Nghost: 2198 ave 2202 max 2187 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 3
|
||||
Neighs: 29023.2 ave 29681 max 27646 min
|
||||
Histogram: 1 0 0 0 0 0 0 1 0 2
|
||||
FullNghs: 4421 ave 4595 max 4331 min
|
||||
Histogram: 1 2 0 0 0 0 0 0 0 1
|
||||
|
||||
Total # of neighbors = 116093
|
||||
Ave neighs/atom = 116.093
|
||||
Neighbor list builds = 1
|
||||
Dangerous builds = 0
|
||||
|
||||
Total wall time: 0:00:01
|
||||
484
examples/PACKAGES/dispersion/potential_files/c_ace.yace
Normal file
484
examples/PACKAGES/dispersion/potential_files/c_ace.yace
Normal file
File diff suppressed because one or more lines are too long
20005
examples/PACKAGES/dispersion/potential_files/d2.table
Normal file
20005
examples/PACKAGES/dispersion/potential_files/d2.table
Normal file
File diff suppressed because it is too large
Load Diff
5
src/.gitignore
vendored
5
src/.gitignore
vendored
@ -95,6 +95,8 @@
|
||||
/angle_lepton.h
|
||||
/dihedral_lepton.cpp
|
||||
/dihedral_lepton.h
|
||||
/fix_efield_lepton.cpp
|
||||
/fix_efield_lepton.h
|
||||
/fix_wall_lepton.cpp
|
||||
/fix_wall_lepton.h
|
||||
/lepton_utils.cpp
|
||||
@ -1219,6 +1221,9 @@
|
||||
/pair_dipole_cut.h
|
||||
/pair_dipole_sf.cpp
|
||||
/pair_dipole_sf.h
|
||||
/d3_parameters.h
|
||||
/pair_dispersion_d3.h
|
||||
/pair_dispersion_d3.cpp
|
||||
/pair_dsmc.cpp
|
||||
/pair_dsmc.h
|
||||
/pair_e3b.cpp
|
||||
|
||||
33960
src/EXTRA-PAIR/d3_parameters.h
Normal file
33960
src/EXTRA-PAIR/d3_parameters.h
Normal file
File diff suppressed because it is too large
Load Diff
1515
src/EXTRA-PAIR/pair_dispersion_d3.cpp
Normal file
1515
src/EXTRA-PAIR/pair_dispersion_d3.cpp
Normal file
File diff suppressed because it is too large
Load Diff
89
src/EXTRA-PAIR/pair_dispersion_d3.h
Normal file
89
src/EXTRA-PAIR/pair_dispersion_d3.h
Normal file
@ -0,0 +1,89 @@
|
||||
/* -*- c++ -*- ----------------------------------------------------------
|
||||
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
|
||||
https://www.lammps.org/, Sandia National Laboratories
|
||||
LAMMPS development team: developers@lammps.org
|
||||
|
||||
Copyright (2003) Sandia Corporation. Under the terms of Contract
|
||||
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
|
||||
certain rights in this software. This software is distributed under
|
||||
the GNU General Public License.
|
||||
|
||||
See the README file in the top-level LAMMPS directory.
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
#ifdef PAIR_CLASS
|
||||
// clang-format off
|
||||
PairStyle(dispersion/d3,PairDispersionD3);
|
||||
// clang-format on
|
||||
#else
|
||||
|
||||
#ifndef LMP_PAIR_DISPERSION_D3_H
|
||||
#define LMP_PAIR_DISPERSION_D3_H
|
||||
|
||||
#include "pair.h"
|
||||
|
||||
namespace LAMMPS_NS {
|
||||
|
||||
class PairDispersionD3 : public Pair {
|
||||
|
||||
public:
|
||||
|
||||
PairDispersionD3(class LAMMPS *);
|
||||
~PairDispersionD3() override;
|
||||
|
||||
void compute(int, int) override;
|
||||
|
||||
void settings(int, char **) override;
|
||||
void coeff(int, char **) override;
|
||||
void init_style() override;
|
||||
double init_one(int, int) override;
|
||||
|
||||
int pack_forward_comm(int, int *, double *, int, int *) override;
|
||||
int pack_reverse_comm(int, int, double *) override;
|
||||
|
||||
void unpack_forward_comm(int, int, double *) override;
|
||||
void unpack_reverse_comm(int, int *, double *) override;
|
||||
|
||||
protected:
|
||||
|
||||
int nmax;
|
||||
double evdwl;
|
||||
|
||||
double rthr; // R^2 distance to cutoff for D3_calculation
|
||||
double cn_thr; // R^2 distance to cutoff for CN_calculation
|
||||
|
||||
std::string damping_type; // damping function type
|
||||
double s6, s8, s18, rs6, rs8, rs18; // XC parameters
|
||||
double a1, a2, alpha, alpha6, alpha8;
|
||||
|
||||
double* r2r4 = nullptr; // scale r4/r2 values of the atoms by sqrt(Z)
|
||||
double* rcov = nullptr; // covalent radii
|
||||
int* mxci = nullptr; // How large the grid for c6 interpolation
|
||||
|
||||
double** r0ab = nullptr; // cut-off radii for all element pairs
|
||||
double***** c6ab = nullptr; // C6 for all element pairs
|
||||
|
||||
double* cn = nullptr; // Coordination numbers
|
||||
double* dc6 = nullptr; // dC6i(iat) saves dE_dsp/dCN(iat)
|
||||
|
||||
int communicationStage; // communication stage
|
||||
|
||||
void allocate();
|
||||
virtual void set_funcpar(std::string&);
|
||||
|
||||
void calc_coordination_number();
|
||||
|
||||
int find_atomic_number(std::string&);
|
||||
std::vector<int> is_int_in_array(int*, int, int);
|
||||
|
||||
void read_r0ab(int*, int);
|
||||
void set_limit_in_pars_array(int&, int&, int&, int&);
|
||||
void read_c6ab(int*, int);
|
||||
|
||||
double* get_dC6(int, int, double, double);
|
||||
};
|
||||
|
||||
} // namespace LAMMPS_NS
|
||||
|
||||
#endif
|
||||
#endif
|
||||
373
src/LEPTON/fix_efield_lepton.cpp
Normal file
373
src/LEPTON/fix_efield_lepton.cpp
Normal file
@ -0,0 +1,373 @@
|
||||
/* ----------------------------------------------------------------------
|
||||
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
|
||||
https://www.lammps.org/, Sandia National Laboratories
|
||||
LAMMPS development team: developers@lammps.org
|
||||
|
||||
Copyright (2003) Sandia Corporation. Under the terms of Contract
|
||||
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
|
||||
certain rights in this software. This software is distributed under
|
||||
the GNU General Public License.
|
||||
|
||||
See the README file in the top-level LAMMPS directory.
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
/* ----------------------------------------------------------------------
|
||||
Contributing author: Gabriel Alkuino (Syracuse University) - gsalkuin@syr.edu
|
||||
Modified from fix_efield
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
#include "fix_efield_lepton.h"
|
||||
|
||||
#include "atom.h"
|
||||
#include "comm.h"
|
||||
#include "domain.h"
|
||||
#include "error.h"
|
||||
#include "force.h"
|
||||
#include "input.h"
|
||||
#include "modify.h"
|
||||
#include "region.h"
|
||||
#include "respa.h"
|
||||
#include "update.h"
|
||||
|
||||
#include <array>
|
||||
|
||||
#include "Lepton.h"
|
||||
#include "lepton_utils.h"
|
||||
|
||||
using namespace LAMMPS_NS;
|
||||
using namespace FixConst;
|
||||
|
||||
#define EPSILON 1.0e-10
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
FixEfieldLepton::FixEfieldLepton(LAMMPS *lmp, int narg, char **arg) :
|
||||
Fix(lmp, narg, arg), idregion(nullptr), region(nullptr)
|
||||
{
|
||||
if (domain->xperiodic || domain->yperiodic || domain->zperiodic) {
|
||||
error->warning(FLERR, "Fix {} uses unwrapped coordinates", style);
|
||||
}
|
||||
if (narg < 4) utils::missing_cmd_args(FLERR, std::string("fix ") + style, error);
|
||||
|
||||
scalar_flag = 1;
|
||||
global_freq = 1;
|
||||
extscalar = 1;
|
||||
energy_global_flag = 1;
|
||||
virial_global_flag = virial_peratom_flag = 1;
|
||||
respa_level_support = 1;
|
||||
ilevel_respa = 0;
|
||||
|
||||
// optional args
|
||||
int iarg = 4;
|
||||
while (iarg < narg) {
|
||||
if (strcmp(arg[iarg], "region") == 0) {
|
||||
if (iarg + 2 > narg)
|
||||
utils::missing_cmd_args(FLERR, std::string("fix ") + style + " region", error);
|
||||
region = domain->get_region_by_id(arg[iarg + 1]);
|
||||
if (!region) error->all(FLERR, "Region {} for fix {} does not exist", arg[iarg + 1], style);
|
||||
idregion = utils::strdup(arg[iarg + 1]);
|
||||
iarg += 2;
|
||||
} else if (strcmp(arg[iarg], "step") == 0) {
|
||||
if (iarg + 2 > narg)
|
||||
utils::missing_cmd_args(FLERR, std::string("fix ") + style + "step", error);
|
||||
h = utils::numeric(FLERR, arg[iarg+1], false, lmp);
|
||||
iarg += 2;
|
||||
} else {
|
||||
error->all(FLERR, "Unknown keyword for fix {} command: {}", style, arg[iarg]);
|
||||
}
|
||||
}
|
||||
|
||||
// check validity of Lepton expression
|
||||
// remove whitespace and quotes from expression string and then
|
||||
// check if the expression can be parsed without error
|
||||
expr = LeptonUtils::condense(arg[3]);
|
||||
try {
|
||||
auto parsed = Lepton::Parser::parse(LeptonUtils::substitute(expr, lmp));
|
||||
auto phi = parsed.createCompiledExpression();
|
||||
} catch (std::exception &e) {
|
||||
error->all(FLERR, e.what());
|
||||
}
|
||||
|
||||
force_flag = 0;
|
||||
fsum[0] = fsum[1] = fsum[2] = fsum[3] = 0.0;
|
||||
}
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
FixEfieldLepton::~FixEfieldLepton()
|
||||
{
|
||||
delete[] idregion;
|
||||
}
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
int FixEfieldLepton::setmask()
|
||||
{
|
||||
int mask = 0;
|
||||
mask |= POST_FORCE;
|
||||
mask |= POST_FORCE_RESPA;
|
||||
mask |= MIN_POST_FORCE;
|
||||
return mask;
|
||||
}
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
void FixEfieldLepton::init()
|
||||
{
|
||||
if (!atom->q_flag && !atom->mu_flag)
|
||||
error->all(FLERR, "Fix {} requires atom attribute q or mu", style);
|
||||
if (atom->mu_flag && !atom->torque_flag)
|
||||
error->all(FLERR, "Dipoles must be finite-sized to rotate", style);
|
||||
|
||||
// set index and check validity of region
|
||||
if (idregion) {
|
||||
region = domain->get_region_by_id(idregion);
|
||||
if (!region) error->all(FLERR, "Region {} for fix {} does not exist", idregion, style);
|
||||
}
|
||||
|
||||
if (utils::strmatch(update->integrate_style, "^respa")) {
|
||||
ilevel_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels - 1;
|
||||
if (respa_level >= 0) ilevel_respa = MIN(respa_level, ilevel_respa);
|
||||
}
|
||||
|
||||
// unit conversion factors and restrictions (see issue #1377)
|
||||
char *unit_style = update->unit_style;
|
||||
qe2f = force->qe2f;
|
||||
mue2e = qe2f;
|
||||
if (strcmp(unit_style, "electron") == 0 || strcmp(unit_style, "micro") == 0 || strcmp(unit_style, "nano") == 0) {
|
||||
error->all(FLERR, "Fix {} does not support {} units", style, unit_style);
|
||||
}
|
||||
}
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
void FixEfieldLepton::setup(int vflag)
|
||||
{
|
||||
if (utils::strmatch(update->integrate_style, "^respa")) {
|
||||
auto respa = dynamic_cast<Respa *>(update->integrate);
|
||||
respa->copy_flevel_f(ilevel_respa);
|
||||
post_force_respa(vflag, ilevel_respa, 0);
|
||||
respa->copy_f_flevel(ilevel_respa);
|
||||
} else {
|
||||
post_force(vflag);
|
||||
}
|
||||
}
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
void FixEfieldLepton::min_setup(int vflag)
|
||||
{
|
||||
post_force(vflag);
|
||||
}
|
||||
|
||||
/* ----------------------------------------------------------------------
|
||||
Apply F = qE,
|
||||
F = (mu . D) E,
|
||||
T = mu x E
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
void FixEfieldLepton::post_force(int vflag)
|
||||
{
|
||||
double **f = atom->f;
|
||||
double **x = atom->x;
|
||||
int *mask = atom->mask;
|
||||
imageint *image = atom->image;
|
||||
int nlocal = atom->nlocal;
|
||||
|
||||
auto parsed = Lepton::Parser::parse(LeptonUtils::substitute(expr, lmp)).optimize();
|
||||
Lepton::CompiledExpression phi;
|
||||
auto dphi_x = parsed.differentiate("x").createCompiledExpression();
|
||||
auto dphi_y = parsed.differentiate("y").createCompiledExpression();
|
||||
auto dphi_z = parsed.differentiate("z").createCompiledExpression();
|
||||
std::array<Lepton::CompiledExpression*, 3> dphis = {&dphi_x, &dphi_y, &dphi_z};
|
||||
|
||||
// array of vectors of ptrs to Lepton variable references
|
||||
std::array<std::vector<double *>, 3> var_ref_ptrs{};
|
||||
|
||||
// fill ptr-vectors with Lepton refs as needed
|
||||
const char* DIM_NAMES[] = {"x", "y", "z"};
|
||||
if (atom->q_flag){
|
||||
phi = parsed.createCompiledExpression();
|
||||
for (size_t d = 0; d < 3; d++) {
|
||||
try {
|
||||
double *ptr = &(phi.getVariableReference(DIM_NAMES[d]));
|
||||
var_ref_ptrs[d].push_back(ptr);
|
||||
} catch (Lepton::Exception &) {
|
||||
// do nothing
|
||||
}
|
||||
}
|
||||
}
|
||||
|
||||
bool e_uniform = true;
|
||||
for (size_t j = 0; j < 3; j++)
|
||||
for (size_t d = 0; d < 3; d++) {
|
||||
try {
|
||||
double *ptr = &((*dphis[j]).getVariableReference(DIM_NAMES[d]));
|
||||
var_ref_ptrs[d].push_back(ptr);
|
||||
e_uniform = false;
|
||||
}
|
||||
catch (Lepton::Exception &) {
|
||||
// do nothing
|
||||
}
|
||||
}
|
||||
if (!e_uniform && atom->mu_flag && h < 0) {
|
||||
error->all(FLERR, "Fix {} requires keyword `step' for dipoles in a non-uniform electric field", style);
|
||||
}
|
||||
|
||||
// virial setup
|
||||
v_init(vflag);
|
||||
|
||||
// update region if necessary
|
||||
if (region) region->prematch();
|
||||
|
||||
// fsum[0] = "potential energy" for added force
|
||||
// fsum[123] = extra force added to atoms
|
||||
fsum[0] = fsum[1] = fsum[2] = fsum[3] = 0.0;
|
||||
force_flag = 0;
|
||||
|
||||
double ex, ey, ez;
|
||||
double fx, fy, fz;
|
||||
double v[6], unwrap[3], dstep[3];
|
||||
double xf, yf, zf, xb, yb, zb;
|
||||
double exf, eyf, ezf, exb, eyb, ezb;
|
||||
double mu_norm, h_mu;
|
||||
|
||||
double *q = atom->q;
|
||||
double **mu = atom->mu;
|
||||
double **t = atom->torque;
|
||||
|
||||
for (int i = 0; i < nlocal; i++) {
|
||||
if (mask[i] & groupbit) {
|
||||
if (region && !region->match(x[i][0], x[i][1], x[i][2])) continue;
|
||||
fx = fy = fz = 0.0;
|
||||
domain->unmap(x[i], image[i], unwrap);
|
||||
|
||||
// put unwrapped coords into Lepton variable refs
|
||||
for (size_t d = 0; d < 3; d++) {
|
||||
for (auto & var_ref_ptr : var_ref_ptrs[d]) {
|
||||
*var_ref_ptr = unwrap[d];
|
||||
}
|
||||
}
|
||||
|
||||
// evaluate e-field, used by q and mu
|
||||
ex = -dphi_x.evaluate();
|
||||
ey = -dphi_y.evaluate();
|
||||
ez = -dphi_z.evaluate();
|
||||
|
||||
// charges
|
||||
// force = q E
|
||||
if (atom->q_flag) {
|
||||
fx = qe2f * q[i] * ex;
|
||||
fy = qe2f * q[i] * ey;
|
||||
fz = qe2f * q[i] * ez;
|
||||
// potential energy = q phi
|
||||
fsum[0] += qe2f * q[i] * phi.evaluate();
|
||||
}
|
||||
|
||||
if (atom->mu_flag) {
|
||||
// dipoles
|
||||
mu_norm = sqrt(mu[i][0]*mu[i][0] + mu[i][1]*mu[i][1] + mu[i][2]*mu[i][2]);
|
||||
if (mu_norm > EPSILON) {
|
||||
// torque = mu cross E
|
||||
t[i][0] += mue2e * (ez * mu[i][1] - ey * mu[i][2]);
|
||||
t[i][1] += mue2e * (ex * mu[i][2] - ez * mu[i][0]);
|
||||
t[i][2] += mue2e * (ey * mu[i][0] - ex * mu[i][1]);
|
||||
// potential energy = - mu dot E
|
||||
fsum[0] -= mue2e * (mu[i][0] * ex + mu[i][1] * ey + mu[i][2] * ez);
|
||||
|
||||
// force = (mu dot D) E for non-uniform E
|
||||
// using central difference method
|
||||
if (!e_uniform) {
|
||||
h_mu = h / mu_norm;
|
||||
dstep[0] = h_mu * mu[i][0];
|
||||
dstep[1] = h_mu * mu[i][1];
|
||||
dstep[2] = h_mu * mu[i][2];
|
||||
|
||||
// one step forwards, two steps back ;)
|
||||
for (size_t d = 0; d < 3; d++) {
|
||||
for (auto & var_ref_ptr : var_ref_ptrs[d]) {
|
||||
*var_ref_ptr += dstep[d];
|
||||
}
|
||||
}
|
||||
|
||||
exf = -dphi_x.evaluate();
|
||||
eyf = -dphi_y.evaluate();
|
||||
ezf = -dphi_z.evaluate();
|
||||
|
||||
for (size_t d = 0; d < 3; d++) {
|
||||
for (auto & var_ref_ptr : var_ref_ptrs[d]) {
|
||||
*var_ref_ptr -= 2*dstep[d];
|
||||
}
|
||||
}
|
||||
|
||||
exb = -dphi_x.evaluate();
|
||||
eyb = -dphi_y.evaluate();
|
||||
ezb = -dphi_z.evaluate();
|
||||
|
||||
fx += qe2f * (exf - exb) / 2.0 / h_mu;
|
||||
fy += qe2f * (eyf - eyb) / 2.0 / h_mu;
|
||||
fz += qe2f * (ezf - ezb) / 2.0 / h_mu;
|
||||
}
|
||||
}
|
||||
}
|
||||
|
||||
f[i][0] += fx;
|
||||
f[i][1] += fy;
|
||||
f[i][2] += fz;
|
||||
|
||||
fsum[1] += fx;
|
||||
fsum[2] += fy;
|
||||
fsum[3] += fz;
|
||||
|
||||
if (evflag) {
|
||||
v[0] = fx * unwrap[0];
|
||||
v[1] = fy * unwrap[1];
|
||||
v[2] = fz * unwrap[2];
|
||||
v[3] = fx * unwrap[1];
|
||||
v[4] = fx * unwrap[2];
|
||||
v[5] = fy * unwrap[2];
|
||||
v_tally(i, v);
|
||||
}
|
||||
}
|
||||
}
|
||||
}
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
void FixEfieldLepton::post_force_respa(int vflag, int ilevel, int /*iloop*/)
|
||||
{
|
||||
if (ilevel == ilevel_respa) post_force(vflag);
|
||||
}
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
void FixEfieldLepton::min_post_force(int vflag)
|
||||
{
|
||||
post_force(vflag);
|
||||
}
|
||||
|
||||
/* ----------------------------------------------------------------------
|
||||
return energy added by fix
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
double FixEfieldLepton::compute_scalar()
|
||||
{
|
||||
if (force_flag == 0) {
|
||||
MPI_Allreduce(fsum, fsum_all, 4, MPI_DOUBLE, MPI_SUM, world);
|
||||
force_flag = 1;
|
||||
}
|
||||
return fsum_all[0];
|
||||
}
|
||||
|
||||
/* ----------------------------------------------------------------------
|
||||
return total extra force due to fix
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
double FixEfieldLepton::compute_vector(int n)
|
||||
{
|
||||
if (force_flag == 0) {
|
||||
MPI_Allreduce(fsum, fsum_all, 4, MPI_DOUBLE, MPI_SUM, world);
|
||||
force_flag = 1;
|
||||
}
|
||||
return fsum_all[n + 1];
|
||||
}
|
||||
60
src/LEPTON/fix_efield_lepton.h
Normal file
60
src/LEPTON/fix_efield_lepton.h
Normal file
@ -0,0 +1,60 @@
|
||||
/* -*- c++ -*- ----------------------------------------------------------
|
||||
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
|
||||
https://www.lammps.org/, Sandia National Laboratories
|
||||
LAMMPS development team: developers@lammps.org
|
||||
|
||||
Copyright (2003) Sandia Corporation. Under the terms of Contract
|
||||
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
|
||||
certain rights in this software. This software is distributed under
|
||||
the GNU General Public License.
|
||||
|
||||
See the README file in the top-level LAMMPS directory.
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
/* ----------------------------------------------------------------------
|
||||
Contributing author: Gabriel Alkuino (Syracuse University) - gsalkuin@syr.edu
|
||||
Modified from fix_efield
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
#ifdef FIX_CLASS
|
||||
// clang-format off
|
||||
FixStyle(efield/lepton,FixEfieldLepton);
|
||||
// clang-format on
|
||||
#else
|
||||
|
||||
#ifndef LMP_FIX_EFIELD_LEPTON_H
|
||||
#define LMP_FIX_EFIELD_LEPTON_H
|
||||
|
||||
#include "fix.h"
|
||||
|
||||
namespace LAMMPS_NS {
|
||||
|
||||
class FixEfieldLepton : public Fix {
|
||||
|
||||
public:
|
||||
FixEfieldLepton(class LAMMPS *, int, char **);
|
||||
~FixEfieldLepton() override;
|
||||
int setmask() override;
|
||||
void init() override;
|
||||
void setup(int) override;
|
||||
void min_setup(int) override;
|
||||
void post_force(int) override;
|
||||
void post_force_respa(int, int, int) override;
|
||||
void min_post_force(int) override;
|
||||
double compute_scalar() override;
|
||||
double compute_vector(int) override;
|
||||
|
||||
protected:
|
||||
char *idregion;
|
||||
class Region *region;
|
||||
int ilevel_respa;
|
||||
std::string expr;
|
||||
|
||||
int force_flag;
|
||||
double h = -1.0;
|
||||
double qe2f, mue2e;
|
||||
double fsum[4], fsum_all[4];
|
||||
};
|
||||
} // namespace LAMMPS_NS
|
||||
#endif
|
||||
#endif
|
||||
78
unittest/force-styles/tests/fix-timestep-efield_lepton.yaml
Normal file
78
unittest/force-styles/tests/fix-timestep-efield_lepton.yaml
Normal file
@ -0,0 +1,78 @@
|
||||
---
|
||||
lammps_version: 29 Aug 2024
|
||||
tags: generated
|
||||
date_generated: Tue Nov 12 08:53:18 2024
|
||||
epsilon: 2e-13
|
||||
skip_tests:
|
||||
prerequisites: ! |
|
||||
atom full
|
||||
fix efield
|
||||
pre_commands: ! ""
|
||||
post_commands: ! |
|
||||
region half block 0 EDGE EDGE EDGE EDGE EDGE
|
||||
fix move all nve
|
||||
fix test solute efield/lepton "A*exp(-B*r)/r; r=abs(sqrt(x^2+y^2+z^2)); A=1; B=1"
|
||||
input_file: in.fourmol
|
||||
natoms: 29
|
||||
global_scalar: 1.6704454516566274
|
||||
run_pos: ! |2
|
||||
1 -2.7045174040786113e-01 2.4911873718363386e+00 -1.6695654631491835e-01
|
||||
2 3.1004221019407835e-01 2.9612623619618166e+00 -8.5467074498303619e-01
|
||||
3 -7.0398277208953364e-01 1.2305442007296870e+00 -6.2777337959095758e-01
|
||||
4 -1.5818277418447926e+00 1.4837528245352911e+00 -1.2538808796681880e+00
|
||||
5 -9.0729118448236790e-01 9.2661863916543652e-01 3.9958383542336978e-01
|
||||
6 2.4837968642651539e-01 2.8318965710323424e-01 -1.2316675533799510e+00
|
||||
7 3.4143233737928985e-01 -2.2652080889821399e-02 -2.5292246648830696e+00
|
||||
8 1.1742106633496632e+00 -4.8857819177533296e-01 -6.3774855832878818e-01
|
||||
9 1.3804619006746952e+00 -2.5282186304504617e-01 2.8361638661486044e-01
|
||||
10 2.0510714422715428e+00 -1.4603992238436605e+00 -9.8323613298241641e-01
|
||||
11 1.7878067664442001e+00 -1.9921902225913919e+00 -1.8890639278278800e+00
|
||||
12 3.0062962291402449e+00 -4.9013271581056822e-01 -1.6231874104184338e+00
|
||||
13 4.0515414154880354e+00 -8.9202039400328714e-01 -1.6400010189207204e+00
|
||||
14 2.6066986955414859e+00 -4.1789289874186603e-01 -2.6634027530740045e+00
|
||||
15 2.9695346087268195e+00 5.5422728642528218e-01 -1.2342046800948778e+00
|
||||
16 2.6747089246970055e+00 -2.4124172919180635e+00 -2.3435358040545039e-02
|
||||
17 2.2153515161424591e+00 -2.0897925974376559e+00 1.1963115055447653e+00
|
||||
18 2.1369701703995672e+00 3.0158507413483879e+00 -3.5179348337128169e+00
|
||||
19 1.5355837136075503e+00 2.6255292355356850e+00 -4.2353987779858899e+00
|
||||
20 2.7727573005675157e+00 3.6923910449606199e+00 -3.9330842459130921e+00
|
||||
21 4.9040128073216458e+00 -4.0752348172972228e+00 -3.6210314709902178e+00
|
||||
22 4.3582355554441330e+00 -4.2126119427287785e+00 -4.4612844196314905e+00
|
||||
23 5.7439382849308398e+00 -3.5821957939275575e+00 -3.8766361295936442e+00
|
||||
24 2.0689243582420707e+00 3.1513346907257525e+00 3.1550389754825381e+00
|
||||
25 1.3045351331495809e+00 3.2665125705836533e+00 2.5111855257438469e+00
|
||||
26 2.5809237402711407e+00 4.0117602605482343e+00 3.2212060529090203e+00
|
||||
27 -1.9611343130355228e+00 -4.3563411931353464e+00 2.1098293115521636e+00
|
||||
28 -2.7473562684513140e+00 -4.0200819932378886e+00 1.5830052163433823e+00
|
||||
29 -1.3126000191359133e+00 -3.5962518039481126e+00 2.2746342468736911e+00
|
||||
run_vel: ! |2
|
||||
1 8.1748902719248895e-03 1.6488825063890555e-02 4.7920575746796803e-03
|
||||
2 5.4511084007743318e-03 5.2051261388670498e-03 -1.4434422725438370e-03
|
||||
3 -8.2274804663814219e-03 -1.2934351097927732e-02 -4.0974640813287184e-03
|
||||
4 -3.7810439919825625e-03 -6.5599673887508873e-03 -1.1281975069807595e-03
|
||||
5 -1.1114610957297140e-02 -9.7941960094448405e-03 -2.8000606969231651e-03
|
||||
6 -3.9614471141667384e-02 4.6885125158393097e-02 3.6916688468892268e-02
|
||||
7 9.0823633550694307e-04 -1.0137209973964618e-02 -5.1576821598862101e-02
|
||||
8 7.7662077312228937e-03 -3.3034358179113549e-03 3.4641870510036560e-02
|
||||
9 1.9711566942801151e-03 3.6632927647716452e-03 1.5119486507285342e-02
|
||||
10 2.9189761590759169e-02 -2.9234948386605512e-02 -1.5014329233453094e-02
|
||||
11 -4.7800378310285741e-03 -3.7519133265433713e-03 -2.3499734597008941e-03
|
||||
12 2.2651912734175032e-03 -3.4688766322378106e-04 -3.0617028612628929e-03
|
||||
13 2.7541524307768692e-03 5.8168212242409026e-03 -7.9509320189794788e-04
|
||||
14 3.5269195768251409e-03 -5.7943367272026312e-03 -3.9501557653067150e-03
|
||||
15 -1.8489707819649144e-03 -5.8542853523402688e-03 6.2913780244787517e-03
|
||||
16 1.8687298458400135e-02 -1.3267695591612149e-02 -4.5638131306342533e-02
|
||||
17 -1.2902476276599238e-02 9.7586450769834993e-03 3.7292773489970149e-02
|
||||
18 -8.0065797284243809e-04 -8.6270476160336701e-04 -1.4483040521307380e-03
|
||||
19 1.2452390811276265e-03 -2.5061097157054544e-03 7.2998631050251199e-03
|
||||
20 3.5930060220586732e-03 3.6938860299406654e-03 3.2322732694668697e-03
|
||||
21 -1.4689220345082588e-03 -2.7352130061578030e-04 7.0581623990333337e-04
|
||||
22 -7.0694199253619090e-03 -4.2577148926459460e-03 2.8079117595322244e-04
|
||||
23 6.0446963119181341e-03 -1.4000131615895693e-03 2.5819754845648850e-03
|
||||
24 3.1926367864219455e-04 -9.9445665025542493e-04 1.4999996888246658e-04
|
||||
25 1.3789754587624503e-04 -4.4335894897561037e-03 -8.1808136628206090e-04
|
||||
26 2.0485904035354775e-03 2.7813358632583834e-03 4.3245727149805969e-03
|
||||
27 4.5604120337294426e-04 -1.0305523013893942e-03 2.1188058337867958e-04
|
||||
28 -6.2544520861285771e-03 1.4127711177082084e-03 -1.8429821885090839e-03
|
||||
29 6.4110631550796319e-04 3.1273432723457764e-03 3.7253671103666878e-03
|
||||
...
|
||||
@ -0,0 +1,78 @@
|
||||
---
|
||||
lammps_version: 29 Aug 2024
|
||||
tags: generated
|
||||
date_generated: Tue Nov 12 08:53:32 2024
|
||||
epsilon: 2e-13
|
||||
skip_tests:
|
||||
prerequisites: ! |
|
||||
atom full
|
||||
fix efield
|
||||
pre_commands: ! ""
|
||||
post_commands: ! |
|
||||
region half block 0 EDGE EDGE EDGE EDGE EDGE
|
||||
fix move all nve
|
||||
fix test solute efield/lepton "A*exp(-B*r)/r; r=abs(sqrt(x^2+y^2+z^2)); A=1; B=1" region half
|
||||
input_file: in.fourmol
|
||||
natoms: 29
|
||||
global_scalar: 1.6224257709052041
|
||||
run_pos: ! |2
|
||||
1 -2.7045550227503484e-01 2.4912161552650542e+00 -1.6695870672991683e-01
|
||||
2 3.1004259198805995e-01 2.9612627263370541e+00 -8.5467109039916112e-01
|
||||
3 -7.0398509489328243e-01 1.2305505728672561e+00 -6.2777617667397034e-01
|
||||
4 -1.5818160259170788e+00 1.4837409852928742e+00 -1.2538708748776086e+00
|
||||
5 -9.0719735527200218e-01 9.2652068440082169e-01 3.9954204708150570e-01
|
||||
6 2.4837966543189102e-01 2.8318973351568738e-01 -1.2316676191454061e+00
|
||||
7 3.4143233915513954e-01 -2.2652082568946554e-02 -2.5292246658165061e+00
|
||||
8 1.1742106609334979e+00 -4.8857818923052260e-01 -6.3774855737315483e-01
|
||||
9 1.3804619006758012e+00 -2.5282186302388332e-01 2.8361638664582128e-01
|
||||
10 2.0510714422251031e+00 -1.4603992237831411e+00 -9.8323613295984091e-01
|
||||
11 1.7878067664437562e+00 -1.9921902225910537e+00 -1.8890639278278771e+00
|
||||
12 3.0062962291411979e+00 -4.9013271581129958e-01 -1.6231874104189474e+00
|
||||
13 4.0515414154880700e+00 -8.9202039400332667e-01 -1.6400010189207255e+00
|
||||
14 2.6066986955415903e+00 -4.1789289874193392e-01 -2.6634027530740991e+00
|
||||
15 2.9695346087273786e+00 5.5422728642511987e-01 -1.2342046800950848e+00
|
||||
16 2.6747089246973057e+00 -2.4124172919184503e+00 -2.3435358040670606e-02
|
||||
17 2.2153515161430364e+00 -2.0897925974384783e+00 1.1963115055450686e+00
|
||||
18 2.1369701703991302e+00 3.0158507413490390e+00 -3.5179348337124896e+00
|
||||
19 1.5355837136075265e+00 2.6255292355357338e+00 -4.2353987779858606e+00
|
||||
20 2.7727573005674877e+00 3.6923910449606310e+00 -3.9330842459130633e+00
|
||||
21 4.9040128073216458e+00 -4.0752348172972228e+00 -3.6210314709902178e+00
|
||||
22 4.3582355554441330e+00 -4.2126119427287785e+00 -4.4612844196314905e+00
|
||||
23 5.7439382849308398e+00 -3.5821957939275575e+00 -3.8766361295936442e+00
|
||||
24 2.0689243582419663e+00 3.1513346907264923e+00 3.1550389754824169e+00
|
||||
25 1.3045351331492137e+00 3.2665125705841698e+00 2.5111855257432798e+00
|
||||
26 2.5809237402711096e+00 4.0117602605482601e+00 3.2212060529089785e+00
|
||||
27 -1.9611343130355403e+00 -4.3563411931354130e+00 2.1098293115521884e+00
|
||||
28 -2.7473562684513166e+00 -4.0200819932378939e+00 1.5830052163433843e+00
|
||||
29 -1.3126000191359157e+00 -3.5962518039481259e+00 2.2746342468736964e+00
|
||||
run_vel: ! |2
|
||||
1 8.1707610252536762e-03 1.6516729522797459e-02 4.7898444127747793e-03
|
||||
2 5.4518750405498674e-03 5.2058557730251687e-03 -1.4441331386370641e-03
|
||||
3 -8.2289377254294322e-03 -1.2927459179389453e-02 -4.1002423460516626e-03
|
||||
4 -3.7700883579582412e-03 -6.5718761179186279e-03 -1.1180449896675260e-03
|
||||
5 -1.1021377362739846e-02 -9.8914014766124762e-03 -2.8411972311159365e-03
|
||||
6 -3.9614514600574871e-02 4.6885283311817079e-02 3.6916556408268048e-02
|
||||
7 9.0823995329068752e-04 -1.0137213428025349e-02 -5.1576824114592634e-02
|
||||
8 7.7662014866174776e-03 -3.3034295723750589e-03 3.4641871541434638e-02
|
||||
9 1.9711566911953310e-03 3.6632928332818136e-03 1.5119486593282045e-02
|
||||
10 2.9189761435066477e-02 -2.9234948184549876e-02 -1.5014329155936850e-02
|
||||
11 -4.7800378317950521e-03 -3.7519133256272356e-03 -2.3499734593625606e-03
|
||||
12 2.2651912749160931e-03 -3.4688766464208300e-04 -3.0617028620660344e-03
|
||||
13 2.7541524308356854e-03 5.8168212241007178e-03 -7.9509320188147147e-04
|
||||
14 3.5269195770455336e-03 -5.7943367273509527e-03 -3.9501557655038776e-03
|
||||
15 -1.8489707807796338e-03 -5.8542853526596435e-03 6.2913780240085072e-03
|
||||
16 1.8687298458816809e-02 -1.3267695592172753e-02 -4.5638131306663686e-02
|
||||
17 -1.2902476275417624e-02 9.7586450753110940e-03 3.7292773490567067e-02
|
||||
18 -8.0065797374504898e-04 -8.6270476028742454e-04 -1.4483040514595652e-03
|
||||
19 1.2452390810788788e-03 -2.5061097156065682e-03 7.2998631050903854e-03
|
||||
20 3.5930060220034791e-03 3.6938860299639783e-03 3.2322732695251408e-03
|
||||
21 -1.4689220345081530e-03 -2.7352130061585414e-04 7.0581623990322755e-04
|
||||
22 -7.0694199253619021e-03 -4.2577148926459503e-03 2.8079117595321425e-04
|
||||
23 6.0446963119181419e-03 -1.4000131615895712e-03 2.5819754845648798e-03
|
||||
24 3.1926367843162763e-04 -9.9445664874966543e-04 1.4999996864545090e-04
|
||||
25 1.3789754514824566e-04 -4.4335894886887352e-03 -8.1808136740210897e-04
|
||||
26 2.0485904034778955e-03 2.7813358633230435e-03 4.3245727148973397e-03
|
||||
27 4.5604120333659156e-04 -1.0305523015253445e-03 2.1188058342984497e-04
|
||||
28 -6.2544520861335402e-03 1.4127711176935673e-03 -1.8429821885043371e-03
|
||||
29 6.4110631550259628e-04 3.1273432723195943e-03 3.7253671103774067e-03
|
||||
...
|
||||
154
unittest/force-styles/tests/manybody-pair-dispersion_d3.yaml
Normal file
154
unittest/force-styles/tests/manybody-pair-dispersion_d3.yaml
Normal file
@ -0,0 +1,154 @@
|
||||
---
|
||||
lammps_version: 19 Nov 2024
|
||||
date_generated: Wed Dec 11 15:29:39 2024
|
||||
epsilon: 1e-7
|
||||
skip_tests:
|
||||
prerequisites: ! |
|
||||
pair dispersion/d3
|
||||
pre_commands: ! ""
|
||||
post_commands: ! ""
|
||||
input_file: in.manybody
|
||||
pair_style: dispersion/d3 zero pbe 12.0 12.0
|
||||
pair_coeff: ! |
|
||||
* * Si Si Si Si Si Si Si Si
|
||||
extract: ! ""
|
||||
natoms: 64
|
||||
init_vdwl: -9.262365244070887
|
||||
init_coul: 0
|
||||
init_stress: ! |-
|
||||
-1.8070680161672350e+00 -1.8151671910236220e+00 -1.9214651805560712e+00 -4.1552461721989307e-02 -7.1708481048125128e-01 -1.3638435843456306e-01
|
||||
init_forces: ! |2
|
||||
1 4.5901744149339814e-04 -5.8645004258887296e-03 -2.6408414442435817e-03
|
||||
2 4.1982212100397494e-02 7.7916988680959785e-03 4.1558505642265483e-03
|
||||
3 -1.0599537919974110e-03 -1.5284351857714875e-03 1.3250226437598804e-03
|
||||
4 1.2952849248980391e-02 -1.2730397232186651e-02 6.4718612421368858e-03
|
||||
5 1.9307066949767124e-03 3.1031437654175332e-03 3.5451961708816851e-03
|
||||
6 6.0636534612296018e-03 -3.4538157294514024e-02 -1.5549038123319472e-02
|
||||
7 -5.5478612773693318e-03 9.7600792842619001e-03 -2.1450928859339292e-02
|
||||
8 1.7128887807534021e-05 -1.3865910298862735e-04 8.9170060304616253e-04
|
||||
9 -5.8527207660040638e-02 8.5011601463707259e-02 7.9837310973084497e-02
|
||||
10 -9.9174557760647319e-03 1.3163286906290764e-02 1.2367199083459195e-02
|
||||
11 -2.0922976098149738e-02 1.7815876096333588e-02 -3.2459912594439561e-02
|
||||
12 9.4039240797013243e-02 3.7466484052249387e-02 -9.4966824523796730e-03
|
||||
13 -4.3611820846840114e-02 -7.5650463287387754e-02 4.1545920229193796e-02
|
||||
14 1.3914347992697577e-02 -9.8186446053987742e-03 -1.5039026985332828e-02
|
||||
15 9.8798529628413748e-02 -9.6939234786348333e-02 -3.5897115916559530e-02
|
||||
16 -1.8828449808127548e-02 1.0084992417269656e-02 -1.6621409840469250e-02
|
||||
17 1.8867454988099414e-02 -3.3410341395584034e-02 5.8649656805337354e-02
|
||||
18 -5.7757243295743490e-03 3.7525865932555918e-03 -1.7465564682291646e-02
|
||||
19 7.3146350339646261e-03 -5.0979152089016683e-03 -5.7918362966919833e-03
|
||||
20 1.2526948607359642e-01 3.4964179836823706e-02 -4.0345565678621194e-02
|
||||
21 -7.9108983611317768e-02 -7.4234491850519224e-02 7.8298798433197120e-02
|
||||
22 3.3256958035759267e-02 -3.5876634662328263e-03 -5.5658445807261810e-03
|
||||
23 -9.4983041888941230e-02 -1.6190744700903256e-01 6.5979264480813399e-02
|
||||
24 -3.9837469539795965e-02 2.5364084079376788e-02 -2.8343465953968475e-02
|
||||
25 -7.3424056398832139e-03 -1.1672660207324508e-02 -4.2413533423389452e-03
|
||||
26 7.1482435767536698e-02 7.9794866672039319e-02 -1.2051822893472583e-01
|
||||
27 -1.2443813900029382e-02 -4.4129788887813590e-03 -4.9977235842165457e-03
|
||||
28 -5.0454676878239251e-03 -4.8367643826771898e-03 -9.7359590852317181e-03
|
||||
29 5.0973790709941257e-02 -3.5296812997722318e-02 -1.5607922729704526e-02
|
||||
30 6.9152527680774289e-02 -1.5810831557831798e-03 3.8412598766233222e-02
|
||||
31 2.4462930027397904e-02 -3.5045454052408158e-02 -1.9154039485981871e-02
|
||||
32 2.9037764598216036e-02 -6.8595457693026449e-03 -3.2736895722578810e-03
|
||||
33 -2.3571014326886783e-02 7.4043101437256172e-03 -2.8705289218120600e-02
|
||||
34 -1.4606618211317998e-02 -9.1068965341847558e-04 -8.5624377570787912e-03
|
||||
35 -3.2510043401035402e-02 -2.8006234725365901e-02 -4.6845303279608771e-02
|
||||
36 6.2991561249353990e-03 2.3238393607814253e-02 -5.8116057369683007e-03
|
||||
37 2.6891579366883651e-02 -1.3896976671852732e-02 3.1371675512071220e-02
|
||||
38 2.0868635140715318e-02 5.0357172404813764e-03 -5.3296214134632008e-03
|
||||
39 -8.0127916540111269e-02 -3.7084303697709070e-02 1.2218320413943409e-01
|
||||
40 -3.9584086191698675e-02 1.4186027994256518e-02 -1.1786983662869569e-02
|
||||
41 -2.4078556290238202e-02 2.3979806392354495e-02 3.9808779679712705e-02
|
||||
42 1.2092253594807115e-01 7.0237820528219294e-02 -6.7634093701619297e-02
|
||||
43 -4.7905857363210326e-02 1.7234517679973846e-01 6.1081728342102619e-02
|
||||
44 -8.9268222669576444e-02 1.0935256558697629e-01 4.9391188655423857e-02
|
||||
45 -1.0932468625449131e-02 -1.1437973186082834e-02 2.2070666035756106e-02
|
||||
46 -3.6031863627779687e-02 2.6734739238025461e-02 -3.3611450612771009e-02
|
||||
47 1.4499510792417522e-03 -1.4213296744594713e-02 -2.3112799817407201e-04
|
||||
48 -1.3767091755648294e-02 -3.0136222933599762e-03 1.3113656065372467e-02
|
||||
49 -9.7091851340953099e-03 3.6127847173236860e-02 1.4509648044635070e-02
|
||||
50 8.4557962865172906e-02 -1.0736631874343017e-01 9.9597088988686328e-02
|
||||
51 -1.0386138512718579e-02 -2.0257306348498042e-02 -3.3076970024004795e-02
|
||||
52 -4.6611247598798901e-02 6.5689772901113247e-02 1.9370639130365311e-02
|
||||
53 -5.5610674070546090e-03 -1.4027210037762585e-02 8.7210863818644770e-03
|
||||
54 -4.3167807623476724e-02 5.3419018792160038e-02 -1.5968205606008208e-02
|
||||
55 2.1005445106472131e-03 1.5540888545067990e-02 3.0653660856435228e-02
|
||||
56 -2.0590128088026315e-04 -4.1762635041913861e-03 1.7714423656329605e-02
|
||||
57 1.0284475505097292e-02 4.9815307763691908e-03 1.2436353033202291e-02
|
||||
58 -1.0342665676627626e-01 -1.9280058551284476e-02 -7.4866501808988087e-02
|
||||
59 -2.3544588605186314e-03 3.6121601861319316e-03 -4.6871794758065605e-03
|
||||
60 -5.4150711425366791e-03 5.8612714396504555e-02 1.4839344681837788e-02
|
||||
61 2.7954413433097583e-03 -5.0942788256137531e-02 7.2754423172912289e-03
|
||||
62 1.1252409114510897e-01 -8.8720719849435095e-02 5.4683231090040328e-02
|
||||
63 -3.1773161308752101e-02 3.6061405691521872e-02 -3.8399113596128895e-02
|
||||
64 -1.4722975703463983e-02 -2.6147363460941667e-02 -2.1059016257148011e-01
|
||||
run_vdwl: -9.262826276539041
|
||||
run_coul: 0
|
||||
run_stress: ! |-
|
||||
-1.8014717148220629e+00 -1.8087390477796537e+00 -1.9142638698777830e+00 -3.9974176411585433e-02 -7.1417886625446692e-01 -1.3759726065342742e-01
|
||||
run_forces: ! |2
|
||||
1 4.7667962871302064e-04 -5.8467702639815730e-03 -2.6991867530137183e-03
|
||||
2 4.1869408756196061e-02 8.4979875396755736e-03 3.4984717617200642e-03
|
||||
3 -9.9160928389676294e-04 -1.4869879157543243e-03 1.2223462368121266e-03
|
||||
4 1.3147106326425097e-02 -1.2926544726456277e-02 6.7789603977131685e-03
|
||||
5 1.9770775501047611e-03 3.1765296749256397e-03 3.5629842559820419e-03
|
||||
6 5.7506960260337615e-03 -3.4699407409212034e-02 -1.5506043496333955e-02
|
||||
7 -5.3406567846472110e-03 9.4551314732373871e-03 -2.0752905880674206e-02
|
||||
8 8.7145147942647994e-05 -2.8842758704853994e-05 8.0207322231987555e-04
|
||||
9 -5.8415508752920696e-02 8.4979266050254798e-02 7.9622715923589979e-02
|
||||
10 -9.9578406934257829e-03 1.3145690562371913e-02 1.2350278008781093e-02
|
||||
11 -2.0970548283900613e-02 1.7641558319062160e-02 -3.3050100269910745e-02
|
||||
12 9.5891788559756261e-02 3.8024542707650773e-02 -9.8061835139289615e-03
|
||||
13 -4.4952222762277574e-02 -7.6842596098760999e-02 4.2613909344851382e-02
|
||||
14 1.4295961622308551e-02 -1.0328974985624625e-02 -1.5428512528767140e-02
|
||||
15 9.9943438550046268e-02 -9.7907452664271769e-02 -3.6257259204378979e-02
|
||||
16 -1.8390119036246416e-02 9.7159754168328807e-03 -1.6211888959160415e-02
|
||||
17 1.8981263199444591e-02 -3.3819017834561864e-02 5.9290153986863804e-02
|
||||
18 -5.6513870204191862e-03 3.7641108672139441e-03 -1.7558647302488333e-02
|
||||
19 7.4901241599460017e-03 -4.9270563654430326e-03 -5.9132694173721096e-03
|
||||
20 1.2404887106966292e-01 3.4634285214608047e-02 -4.0135253428616791e-02
|
||||
21 -7.8277898329671802e-02 -7.3279299061393410e-02 7.8010388051092297e-02
|
||||
22 3.3238064217578078e-02 -3.5092881119841469e-03 -5.5130499477600743e-03
|
||||
23 -9.5777464822891442e-02 -1.6270801792262735e-01 6.6577987317167353e-02
|
||||
24 -4.0548984401360968e-02 2.6001318442684454e-02 -2.8710977737247827e-02
|
||||
25 -7.2079783062206065e-03 -1.1551923840558299e-02 -3.9390884564980888e-03
|
||||
26 7.2339414723388659e-02 7.9165643731302623e-02 -1.2169899193410784e-01
|
||||
27 -1.2311213312665015e-02 -4.3068558457195986e-03 -4.9048891116894693e-03
|
||||
28 -5.1134183157394847e-03 -4.9743298126113068e-03 -9.7660849586977162e-03
|
||||
29 5.0646655331378507e-02 -3.5366362323187593e-02 -1.5821692482521729e-02
|
||||
30 6.8872718311900991e-02 -2.6404119526525157e-04 3.9973810783156115e-02
|
||||
31 2.4365821183292665e-02 -3.5211120751695441e-02 -1.9277907381276990e-02
|
||||
32 2.9047476664616767e-02 -6.6602395038829866e-03 -3.0527687942334758e-03
|
||||
33 -2.3100260653796608e-02 7.7806328399545937e-03 -2.8840665484158416e-02
|
||||
34 -1.4082353103513787e-02 -1.2664441856360465e-03 -8.7897343645731985e-03
|
||||
35 -3.2837748489127933e-02 -2.8259033656815206e-02 -4.7109045095865137e-02
|
||||
36 6.3043838001276449e-03 2.2728472774255215e-02 -5.6021644246419438e-03
|
||||
37 2.6212204671836617e-02 -1.3029975577260208e-02 3.1750286315189745e-02
|
||||
38 2.0139944452979241e-02 4.3293211501602355e-03 -6.1649221447719615e-03
|
||||
39 -7.8960492305738997e-02 -3.6406244109795260e-02 1.2184493007508632e-01
|
||||
40 -3.9632145471438944e-02 1.3535049580284708e-02 -1.1321798778509602e-02
|
||||
41 -2.4388307313721387e-02 2.3366329734192243e-02 3.8928089351917827e-02
|
||||
42 1.1996964485176551e-01 6.9851097891208414e-02 -6.7069887050515309e-02
|
||||
43 -4.8078980444857013e-02 1.7214309658435833e-01 6.1467794064474092e-02
|
||||
44 -9.0284549171230966e-02 1.1015441455508669e-01 5.0331470960535987e-02
|
||||
45 -1.0780088763184573e-02 -1.1270483165899507e-02 2.2080179323856999e-02
|
||||
46 -3.6837588895857240e-02 2.7230340603483512e-02 -3.4349458862779035e-02
|
||||
47 1.9027883772889591e-03 -1.3952420713065544e-02 -8.4498460237889667e-04
|
||||
48 -1.3553909303709658e-02 -3.5297267658357221e-03 1.3635814385361164e-02
|
||||
49 -9.5576836243609284e-03 3.6186064167046728e-02 1.4320944955278008e-02
|
||||
50 8.5217870416684924e-02 -1.0799325876848664e-01 1.0051859972722318e-01
|
||||
51 -1.0113063844638476e-02 -2.0226413912563735e-02 -3.3234528235788117e-02
|
||||
52 -4.6943693418830201e-02 6.5649633286230746e-02 1.9270389814905101e-02
|
||||
53 -5.4874429583722370e-03 -1.4030397163369601e-02 8.5032803055005886e-03
|
||||
54 -4.2513762116223583e-02 5.3134910658803179e-02 -1.5583625460937492e-02
|
||||
55 2.2355623057473926e-03 1.5758808140961804e-02 3.0512038204829561e-02
|
||||
56 2.6470325258791221e-04 -3.6590607960638329e-03 1.7588493428989670e-02
|
||||
57 1.0304091828730023e-02 5.7001837939965440e-03 1.2617318628876883e-02
|
||||
58 -1.0367740879426791e-01 -1.9270956079747929e-02 -7.4383753891338625e-02
|
||||
59 -2.4598814101855909e-03 3.6232140177768373e-03 -4.7141806905685686e-03
|
||||
60 -5.0750993133886020e-03 5.8880547694201937e-02 1.4800121801422891e-02
|
||||
61 2.7189102310242325e-03 -5.1306885606950549e-02 7.3310325318400645e-03
|
||||
62 1.1256471955447235e-01 -8.8211823429294622e-02 5.4263270982756615e-02
|
||||
63 -3.2228752477428985e-02 3.6691295193452315e-02 -3.8707049961896577e-02
|
||||
64 -1.5804472791823187e-02 -2.5887199342793252e-02 -2.1134763354069236e-01
|
||||
...
|
||||
Reference in New Issue
Block a user