Merge branch 'develop' into collected-small-changes
This commit is contained in:
Axel Kohlmeyer
@ -2,7 +2,7 @@
|
||||
|
||||
DOXYFILE_ENCODING = UTF-8
|
||||
PROJECT_NAME = "LAMMPS Programmer's Guide"
|
||||
PROJECT_NUMBER = "24 August 2020"
|
||||
PROJECT_NUMBER = "4 May 2022"
|
||||
PROJECT_BRIEF = "Documentation of the LAMMPS library interface and Python wrapper"
|
||||
PROJECT_LOGO = lammps-logo.png
|
||||
CREATE_SUBDIRS = NO
|
||||
@ -437,6 +437,8 @@ INPUT = @LAMMPS_SOURCE_DIR@/utils.cpp \
|
||||
@LAMMPS_SOURCE_DIR@/math_eigen.h \
|
||||
@LAMMPS_SOURCE_DIR@/platform.h \
|
||||
@LAMMPS_SOURCE_DIR@/platform.cpp \
|
||||
@LAMMPS_SOURCE_DIR@/math_special.h \
|
||||
@LAMMPS_SOURCE_DIR@/math_special.cpp \
|
||||
|
||||
# The EXCLUDE_SYMLINKS tag can be used to select whether or not files or
|
||||
# directories that are symbolic links (a Unix file system feature) are excluded
|
||||
|
||||
@ -245,6 +245,8 @@ OPT.
|
||||
* :doc:`resquared (go) <pair_resquared>`
|
||||
* :doc:`saip/metal <pair_saip_metal>`
|
||||
* :doc:`sdpd/taitwater/isothermal <pair_sdpd_taitwater_isothermal>`
|
||||
* :doc:`smatb <pair_smatb>`
|
||||
* :doc:`smatb/single <pair_smatb>`
|
||||
* :doc:`smd/hertz <pair_smd_hertz>`
|
||||
* :doc:`smd/tlsph <pair_smd_tlsph>`
|
||||
* :doc:`smd/tri_surface <pair_smd_triangulated_surface>`
|
||||
|
||||
@ -246,6 +246,44 @@ Customized standard functions
|
||||
|
||||
---------------------------
|
||||
|
||||
Special Math functions
|
||||
----------------------
|
||||
|
||||
The ``MathSpecial`` namespace implements a selection of custom and optimized
|
||||
mathematical functions for a variety of applications.
|
||||
|
||||
.. doxygenfunction:: factorial
|
||||
:project: progguide
|
||||
|
||||
.. doxygenfunction:: exp2_x86
|
||||
:project: progguide
|
||||
|
||||
.. doxygenfunction:: fm_exp
|
||||
:project: progguide
|
||||
|
||||
.. doxygenfunction:: my_erfcx
|
||||
:project: progguide
|
||||
|
||||
.. doxygenfunction:: expmsq
|
||||
:project: progguide
|
||||
|
||||
.. doxygenfunction:: square
|
||||
:project: progguide
|
||||
|
||||
.. doxygenfunction:: cube
|
||||
:project: progguide
|
||||
|
||||
.. doxygenfunction:: powsign
|
||||
:project: progguide
|
||||
|
||||
.. doxygenfunction:: powint
|
||||
:project: progguide
|
||||
|
||||
.. doxygenfunction:: powsinxx
|
||||
:project: progguide
|
||||
|
||||
---------------------------
|
||||
|
||||
Tokenizer classes
|
||||
-----------------
|
||||
|
||||
|
||||
@ -250,9 +250,9 @@ on` comments around that block.
|
||||
Error or warning messages and explanations (preferred)
|
||||
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
|
||||
|
||||
.. versionchanged:: 27Apr2022
|
||||
.. versionchanged:: 4May2022
|
||||
|
||||
Starting with LAMMPS version 27 April 2022 the LAMMPS developers have
|
||||
Starting with LAMMPS version 4 May 2022 the LAMMPS developers have
|
||||
agreed on a new policy for error and warning messages.
|
||||
|
||||
Previously, all error and warning strings were supposed to be listed in
|
||||
|
||||
@ -2578,18 +2578,20 @@ SMTBQ package
|
||||
|
||||
**Contents:**
|
||||
|
||||
A pair style which implements a Second Moment Tight Binding model with
|
||||
QEq charge equilibration (SMTBQ) potential for the description of
|
||||
ionocovalent bonds in oxides.
|
||||
Pair styles which implement Second Moment Tight Binding models.
|
||||
One with QEq charge equilibration (SMTBQ) for the description of
|
||||
ionocovalent bonds in oxides, and two more as plain SMATB models.
|
||||
|
||||
**Authors:** Nicolas Salles, Emile Maras, Olivier Politano, and Robert
|
||||
Tetot (LAAS-CNRS, France).
|
||||
**Authors:** SMTBQ: Nicolas Salles, Emile Maras, Olivier Politano, and Robert
|
||||
Tetot (LAAS-CNRS, France);
|
||||
SMATB: Daniele Rapetti (Politecnico di Torino)
|
||||
|
||||
**Supporting info:**
|
||||
|
||||
* src/SMTBQ: filenames -> commands
|
||||
* src/SMTBQ/README
|
||||
* :doc:`pair_style smtbq <pair_smtbq>`
|
||||
* :doc:`pair_style smatb <pair_smatb>`, :doc:`pair_style smatb/single <pair_smatb>`
|
||||
* examples/PACKAGES/smtbq
|
||||
|
||||
----------
|
||||
|
||||
@ -429,8 +429,8 @@ whether an extra library is needed to build and use the package:
|
||||
- n/a
|
||||
- no
|
||||
* - :ref:`SMTBQ <PKG-SMTBQ>`
|
||||
- second moment tight binding potential
|
||||
- :doc:`pair_style smtbq <pair_smtbq>`
|
||||
- second moment tight binding potentials
|
||||
- :doc:`pair_style smtbq <pair_smtbq>` :doc:`pair_style smatb <pair_smatb>`
|
||||
- PACKAGES/smtbq
|
||||
- no
|
||||
* - :ref:`SPH <PKG-SPH>`
|
||||
|
||||
131
doc/src/pair_smatb.rst
Normal file
131
doc/src/pair_smatb.rst
Normal file
@ -0,0 +1,131 @@
|
||||
.. index:: pair_style smatb
|
||||
.. index:: pair_style smatb/single
|
||||
|
||||
pair_style smatb command
|
||||
=========================
|
||||
|
||||
pair_style smatb/single command
|
||||
===============================
|
||||
|
||||
Syntax
|
||||
""""""
|
||||
|
||||
.. code-block:: LAMMPS
|
||||
|
||||
pair_style style args
|
||||
|
||||
* style = *smatb*
|
||||
* args = none
|
||||
|
||||
.. parsed-literal::
|
||||
|
||||
*smatb*
|
||||
|
||||
Examples
|
||||
""""""""
|
||||
|
||||
.. code-block:: LAMMPS
|
||||
|
||||
pair_style smatb
|
||||
pair_coeff 1 1 2.88 10.35 4.178 0.210 1.818 4.07293506 4.9883063257983666
|
||||
|
||||
|
||||
Description
|
||||
"""""""""""
|
||||
|
||||
The *smatb* styles compute the Second Moment Approximation to the Tight Binding
|
||||
:ref:`(Cyrot) <Cyrot>`, :ref:`(Gupta) <Gupta>`, :ref:`(Rosato) <Rosato>`,
|
||||
given by
|
||||
|
||||
.. math::
|
||||
E_{i} = \sum_{j,R_{ij}\leq R_{c}} \alpha(R_{ij}) - \sqrt{\sum_{j,R_{ij}\leq R_{c}}\Xi^2(R_{ij})}
|
||||
|
||||
:math:`R_{ij}` is the distance between the atom :math:`i` and :math:`j`.
|
||||
And the two functions :math:`\alpha\left(r\right)` and :math:`\Xi\left(r\right)` are:
|
||||
|
||||
.. math::
|
||||
\alpha\left(r\right)=\left\lbrace\begin{array}{ll}
|
||||
A e^{-p \left(\frac{r}{R_{0}}-1\right)} & r < R_{sc}\\
|
||||
a_3\left(r-R_{c}\right)^3+a_4\left(r-R_{c}\right)^4
|
||||
+a_5\left(r-R_{c}\right)^5& R_{sc} < r < R_{c}
|
||||
\end{array}
|
||||
\right.
|
||||
|
||||
.. math::
|
||||
\Xi\left(r\right)=\left\lbrace\begin{array}{ll}
|
||||
\xi e^{-q \left(\frac{r}{R_{0}}-1\right)} & r < R_{sc}\\
|
||||
x_3\left(r-R_{c}\right)^3+x_4\left(r-R_{c}\right)^4
|
||||
+x_5\left(r-R_{c}\right)^5& R_{sc} < r < R_{c}
|
||||
\end{array}
|
||||
\right.
|
||||
|
||||
|
||||
The polynomial coefficients :math:`a_3`, :math:`a_4`, :math:`a_5`,
|
||||
:math:`x_3`, :math:`x_4`, :math:`x_5` are computed by LAMMPS: the two
|
||||
exponential terms and their first and second derivatives are smoothly
|
||||
reduced to zero, from the inner cutoff :math:`R_{sc}` to the outer
|
||||
cutoff :math:`R_{c}`.
|
||||
|
||||
Coefficients
|
||||
""""""""""""
|
||||
|
||||
The following coefficients must be defined for each pair of atoms types via the
|
||||
:doc:`pair_coeff <pair_coeff>` command as in the examples above, or in the data
|
||||
file or restart files read by the :doc:`read_data <read_data>` or
|
||||
:doc:`read_restart <read_restart>` commands, or by mixing as described below:
|
||||
|
||||
* :math:`R_{0}` (distance units)
|
||||
* :math:`p` (dimensionless)
|
||||
* :math:`q` (dimensionless)
|
||||
* :math:`A` (energy units)
|
||||
* :math:`\xi` (energy units)
|
||||
* :math:`R_{cs}` (distance units)
|
||||
* :math:`R_{c}` (distance units)
|
||||
|
||||
|
||||
Note that: :math:`R_{0}` is the nearest neighbor distance, usually coincides
|
||||
with the diameter of the atoms
|
||||
|
||||
See the :doc:`run_style <run_style>` command for details.
|
||||
|
||||
----------
|
||||
|
||||
Mixing info
|
||||
"""""""""""
|
||||
|
||||
For atom type pairs I,J and I != J the coefficients are not automatically mixed.
|
||||
|
||||
----------
|
||||
|
||||
Restrictions
|
||||
""""""""""""
|
||||
|
||||
This pair style is part of the SMTBQ package and is only enabled
|
||||
if LAMMPS is built with that package. See the :doc:`Build package <Build_package>` page for more info.
|
||||
|
||||
These pair potentials require the :doc:`newton <newton>` setting to be "on" for pair interactions.
|
||||
|
||||
Related commands
|
||||
""""""""""""""""
|
||||
|
||||
* :doc:`pair_coeff <pair_coeff>`
|
||||
|
||||
Default
|
||||
"""""""
|
||||
|
||||
none
|
||||
|
||||
----------
|
||||
|
||||
.. _Cyrot:
|
||||
|
||||
**(Cyrot)** Cyrot-Lackmann and Ducastelle, Phys Rev. B, 4, 2406-2412 (1971).
|
||||
|
||||
.. _Gupta:
|
||||
|
||||
**(Gupta)** Gupta ,Phys Rev. B, 23, 6265-6270 (1981).
|
||||
|
||||
.. _Rosato:
|
||||
|
||||
**(Rosato)** Rosato and Guillope and Legrand, Philosophical Magazine A, 59.2, 321-336 (1989).
|
||||
|
||||
@ -323,6 +323,8 @@ accelerated styles exist.
|
||||
* :doc:`resquared <pair_resquared>` - Everaers RE-Squared ellipsoidal potential
|
||||
* :doc:`saip/metal <pair_saip_metal>` - interlayer potential for hetero-junctions formed with hexagonal 2D materials and metal surfaces
|
||||
* :doc:`sdpd/taitwater/isothermal <pair_sdpd_taitwater_isothermal>` - smoothed dissipative particle dynamics for water at isothermal conditions
|
||||
* :doc:`smatb <pair_smatb>` - Second Moment Approximation to the Tight Binding
|
||||
* :doc:`smatb/single <pair_smatb>` - Second Moment Approximation to the Tight Binding for single-element systems
|
||||
* :doc:`smd/hertz <pair_smd_hertz>` -
|
||||
* :doc:`smd/tlsph <pair_smd_tlsph>` -
|
||||
* :doc:`smd/tri_surface <pair_smd_triangulated_surface>` -
|
||||
|
||||
@ -693,6 +693,7 @@ DFT
|
||||
dftb
|
||||
dh
|
||||
dhex
|
||||
di
|
||||
dia
|
||||
diag
|
||||
diagonalization
|
||||
@ -784,6 +785,7 @@ dtheta
|
||||
dtshrink
|
||||
du
|
||||
dU
|
||||
Ducastelle
|
||||
Dudarev
|
||||
Duin
|
||||
Dullweber
|
||||
@ -890,6 +892,7 @@ Embt
|
||||
emi
|
||||
emol
|
||||
eN
|
||||
endian
|
||||
energetics
|
||||
energyCorr
|
||||
eng
|
||||
@ -1067,6 +1070,7 @@ fld
|
||||
floralwhite
|
||||
Florez
|
||||
flv
|
||||
fm
|
||||
fmackay
|
||||
fmag
|
||||
fmass
|
||||
@ -1246,6 +1250,7 @@ Gubbins
|
||||
Guenole
|
||||
Guericke
|
||||
gui
|
||||
Guillope
|
||||
Gumbsch
|
||||
Gunsteren
|
||||
Gunzenmuller
|
||||
@ -1722,6 +1727,7 @@ lebedeva
|
||||
Lebedeva
|
||||
Lebold
|
||||
Lechman
|
||||
Legrand
|
||||
Lehoucq
|
||||
Leimkuhler
|
||||
Leite
|
||||
@ -2636,6 +2642,7 @@ Polarizable
|
||||
polarizables
|
||||
polarizer
|
||||
Politano
|
||||
Politecnico
|
||||
polyA
|
||||
polybond
|
||||
polydisperse
|
||||
@ -2794,6 +2801,7 @@ Randisi
|
||||
randomizations
|
||||
rann
|
||||
RANN
|
||||
Rapetti
|
||||
Raphson
|
||||
Rappe
|
||||
Ravelo
|
||||
@ -2939,6 +2947,7 @@ Rohart
|
||||
Ronchetti
|
||||
Ronevich
|
||||
Rosati
|
||||
Rosato
|
||||
Rosenberger
|
||||
Rossky
|
||||
rosybrown
|
||||
@ -3115,6 +3124,7 @@ smallbig
|
||||
smallint
|
||||
Smallint
|
||||
smallsmall
|
||||
smatb
|
||||
smd
|
||||
SMD
|
||||
smi
|
||||
@ -3383,6 +3393,7 @@ toolchain
|
||||
topologies
|
||||
Toporov
|
||||
Torder
|
||||
Torino
|
||||
torsions
|
||||
Tosi
|
||||
Toukmaji
|
||||
|
||||
48
examples/PACKAGES/smtbq/AgCuPancake.data
Normal file
48
examples/PACKAGES/smtbq/AgCuPancake.data
Normal file
@ -0,0 +1,48 @@
|
||||
# AgCu Pancake : energy should be around -90.16 eV
|
||||
34 atoms
|
||||
2 atom types
|
||||
0 30 xlo xhi
|
||||
0 30 ylo yhi
|
||||
0 30 zlo zhi
|
||||
|
||||
Masses
|
||||
|
||||
1 108 # Ag
|
||||
2 64 # Cu
|
||||
|
||||
Atoms # atomic
|
||||
|
||||
1 1 11.8677744 17.4748811 16.8202155
|
||||
2 1 14.4591543 12.6388264 17.3769114
|
||||
3 1 19.2905996 14.8698601 15.9074284
|
||||
4 1 13.6418392 11.2583912 15.0376329
|
||||
5 1 16.5295136 18.8875825 16.3408808
|
||||
6 1 11.4394217 12.6680604 13.934792
|
||||
7 1 17.1772792 13.4579369 17.0971284
|
||||
8 1 11.7477198 12.5836832 16.6835448
|
||||
9 1 12.3254647 15.127665 12.9151285
|
||||
10 1 11.5595413 17.5592601 14.0713777
|
||||
11 1 18.9820568 14.9536515 13.1587506
|
||||
12 1 14.5653354 15.1189885 11.12255
|
||||
13 1 14.5797485 17.250847 17.5049696
|
||||
14 1 13.9305528 12.7833817 12.6633235
|
||||
15 1 12.8538576 14.9830633 17.6286053
|
||||
16 1 16.7229337 16.4525301 12.4627193
|
||||
17 1 14.0512024 17.3954338 12.7914031
|
||||
18 1 18.2824041 17.2316517 14.6999911
|
||||
19 1 16.2210303 18.9719703 13.5921161
|
||||
20 1 17.2517138 16.3080477 17.1761679
|
||||
21 1 16.0269821 11.057668 13.3712031
|
||||
22 1 16.3354169 10.9735982 16.1199203
|
||||
23 1 13.9149278 18.8223918 15.2392839
|
||||
24 1 18.1136886 12.5568867 14.5759053
|
||||
25 1 16.6484505 13.6019749 12.3834541
|
||||
26 1 11.0468778 15.1307677 15.4471491
|
||||
27 1 15.4347551 14.8811145 18.8773723
|
||||
28 2 15.1502129 14.9589199 16.3394186
|
||||
29 2 13.2837251 13.9076768 15.1588849
|
||||
30 2 13.4425035 16.3005712 15.2145264
|
||||
31 2 15.7534979 16.8960911 14.9738557
|
||||
32 2 15.4967806 13.024304 14.8837423
|
||||
33 2 14.8498337 15.0410649 13.6605697
|
||||
34 2 17.0232044 14.8712576 14.7690776
|
||||
38
examples/PACKAGES/smtbq/in.smatbAgCuPancake
Normal file
38
examples/PACKAGES/smtbq/in.smatbAgCuPancake
Normal file
@ -0,0 +1,38 @@
|
||||
# -*- lammps -*-
|
||||
|
||||
units metal
|
||||
atom_style atomic
|
||||
boundary p p p
|
||||
|
||||
read_data AgCuPancake.data
|
||||
|
||||
pair_style smatb
|
||||
# NN p q a qsi cutOff_Start cutOff_End
|
||||
pair_coeff 1 1 2.89 10.85 3.18 0.1031 1.1895 4.08707719 5.0056268338740553
|
||||
pair_coeff 1 2 2.725 10.70 2.805 0.0977 1.2275 4.08707719 4.4340500673763259
|
||||
pair_coeff 2 2 2.56 10.55 2.43 0.0894 1.2799 3.62038672 4.4340500673763259
|
||||
|
||||
|
||||
neighbor 8.0 bin
|
||||
neigh_modify every 1 delay 0 check yes
|
||||
|
||||
thermo 1
|
||||
minimize 1.0e-8 1.0e-10 10000 100000
|
||||
|
||||
velocity all create 600.0 761341 rot yes mom yes
|
||||
|
||||
fix 1 all nve
|
||||
thermo 10
|
||||
timestep 0.005
|
||||
|
||||
#dump 1 all atom 50 dump.smatb
|
||||
|
||||
#dump 2 all image 10 image.*.jpg element element &
|
||||
# axes yes 0.8 0.02 view 60 -30
|
||||
#dump_modify 2 pad 3 element Ag Cu
|
||||
|
||||
#dump 3 all movie 10 movie.mpg element element &
|
||||
# axes yes 0.8 0.02 view 60 -30
|
||||
#dump_modify 3 pad 3 element Ag Cu
|
||||
|
||||
run 10000
|
||||
27
examples/PACKAGES/smtbq/in.smatbBulkFCC
Normal file
27
examples/PACKAGES/smtbq/in.smatbBulkFCC
Normal file
@ -0,0 +1,27 @@
|
||||
# -*- lammps -*-
|
||||
|
||||
units metal
|
||||
atom_style atomic
|
||||
boundary p p p
|
||||
|
||||
lattice fcc 4.0782
|
||||
|
||||
region myreg block 0 8 0 8 0 8
|
||||
|
||||
create_box 1 myreg
|
||||
|
||||
create_atoms 1 box
|
||||
|
||||
mass 1 196.96655 # Au
|
||||
|
||||
pair_style smatb/single
|
||||
pair_coeff 1 1 2.88 10.35 4.178 0.210 1.818 4.07293506 4.9883063257983666
|
||||
|
||||
neighbor 8.0 bin
|
||||
neigh_modify every 1 delay 0 check yes
|
||||
|
||||
thermo 1
|
||||
fix boxmin all box/relax iso 1.0
|
||||
minimize 1.0e-8 1.0e-10 10000 100000
|
||||
unfix boxmin
|
||||
minimize 1.0e-8 1.0e-10 10000 100000
|
||||
1127
examples/PACKAGES/smtbq/log.27Oct21.smatbAgCuPancake.g++
Normal file
1127
examples/PACKAGES/smtbq/log.27Oct21.smatbAgCuPancake.g++
Normal file
File diff suppressed because it is too large
Load Diff
160
examples/PACKAGES/smtbq/log.27Oct21.smatbBulkFCC.g++
Normal file
160
examples/PACKAGES/smtbq/log.27Oct21.smatbBulkFCC.g++
Normal file
@ -0,0 +1,160 @@
|
||||
LAMMPS (27 Oct 2021)
|
||||
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
# -*- lammps -*-
|
||||
|
||||
units metal
|
||||
atom_style atomic
|
||||
boundary p p p
|
||||
|
||||
lattice fcc 4.0782
|
||||
Lattice spacing in x,y,z = 4.0782000 4.0782000 4.0782000
|
||||
|
||||
region myreg block 0 8 0 8 0 8
|
||||
|
||||
create_box 1 myreg
|
||||
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (32.625600 32.625600 32.625600)
|
||||
1 by 1 by 1 MPI processor grid
|
||||
|
||||
create_atoms 1 box
|
||||
Created 2048 atoms
|
||||
using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (32.625600 32.625600 32.625600)
|
||||
create_atoms CPU = 0.001 seconds
|
||||
|
||||
mass 1 196.96655 # Au
|
||||
|
||||
pair_style smatb/single
|
||||
pair_coeff 1 1 2.88 10.35 4.178 0.210 1.818 4.07293506 4.9883063257983666
|
||||
|
||||
neighbor 8.0 bin
|
||||
neigh_modify every 1 delay 0 check yes
|
||||
|
||||
thermo 1
|
||||
fix boxmin all box/relax iso 1.0
|
||||
minimize 1.0e-8 1.0e-10 10000 100000
|
||||
Neighbor list info ...
|
||||
update every 1 steps, delay 0 steps, check yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 12.988306
|
||||
ghost atom cutoff = 12.988306
|
||||
binsize = 6.4941532, bins = 6 6 6
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair smatb/single, 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) = 6.601 | 6.601 | 6.601 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
0 0 -7800.9629 0 -7800.9629 -17598.853 34727.66
|
||||
1 0 -7801.0757 0 -7801.0757 -17102.698 34717.243
|
||||
2 0 -7801.1852 0 -7801.1852 -16605.672 34706.828
|
||||
3 0 -7801.2915 0 -7801.2915 -16107.773 34696.415
|
||||
4 0 -7801.3946 0 -7801.3946 -15609 34686.004
|
||||
5 0 -7801.4944 0 -7801.4944 -15109.353 34675.595
|
||||
6 0 -7801.5909 0 -7801.5909 -14608.829 34665.188
|
||||
7 0 -7801.6841 0 -7801.6841 -14107.429 34654.783
|
||||
8 0 -7801.7741 0 -7801.7741 -13605.15 34644.38
|
||||
9 0 -7801.8608 0 -7801.8608 -13101.992 34633.98
|
||||
10 0 -7801.9442 0 -7801.9442 -12597.953 34623.581
|
||||
11 0 -7802.0243 0 -7802.0243 -12093.033 34613.185
|
||||
12 0 -7802.1011 0 -7802.1011 -11587.23 34602.79
|
||||
13 0 -7802.1746 0 -7802.1746 -11080.543 34592.398
|
||||
14 0 -7802.2448 0 -7802.2448 -10572.902 34582.008
|
||||
15 0 -7802.3117 0 -7802.3117 -10064.258 34571.62
|
||||
16 0 -7802.3753 0 -7802.3753 -9554.6096 34561.234
|
||||
17 0 -7802.4356 0 -7802.4356 -9043.9555 34550.85
|
||||
18 0 -7802.4925 0 -7802.4925 -8532.2942 34540.468
|
||||
19 0 -7802.5462 0 -7802.5462 -8019.6245 34530.088
|
||||
20 0 -7802.5964 0 -7802.5964 -7505.945 34519.711
|
||||
21 0 -7802.6434 0 -7802.6434 -6991.2543 34509.335
|
||||
22 0 -7802.687 0 -7802.687 -6475.5513 34498.961
|
||||
23 0 -7802.7272 0 -7802.7272 -5958.8344 34488.59
|
||||
24 0 -7802.7641 0 -7802.7641 -5441.1024 34478.221
|
||||
25 0 -7802.7977 0 -7802.7977 -4922.354 34467.853
|
||||
26 0 -7802.8278 0 -7802.8278 -4402.5878 34457.488
|
||||
27 0 -7802.8546 0 -7802.8546 -3881.8024 34447.125
|
||||
28 0 -7802.878 0 -7802.878 -3359.9966 34436.764
|
||||
29 0 -7802.8981 0 -7802.8981 -2837.1689 34426.405
|
||||
30 0 -7802.9147 0 -7802.9147 -2313.3181 34416.048
|
||||
31 0 -7802.928 0 -7802.928 -1788.4427 34405.693
|
||||
32 0 -7802.9378 0 -7802.9378 -1262.5414 34395.34
|
||||
33 0 -7802.9443 0 -7802.9443 -735.61295 34384.99
|
||||
34 0 -7802.9473 0 -7802.9473 -207.6559 34374.641
|
||||
35 0 -7802.9476 0 -7802.9476 0.90227419 34370.559
|
||||
36 0 -7802.9476 0 -7802.9476 0.99992446 34370.557
|
||||
Loop time of 0.142744 on 1 procs for 36 steps with 2048 atoms
|
||||
|
||||
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads
|
||||
|
||||
Minimization stats:
|
||||
Stopping criterion = energy tolerance
|
||||
Energy initial, next-to-last, final =
|
||||
-7800.9628521055 -7802.94781441221 -7802.94781442797
|
||||
Force two-norm initial, final = 1144.4464 4.8784902e-06
|
||||
Force max component initial, final = 1144.4464 4.8784902e-06
|
||||
Final line search alpha, max atom move = 0.015845171 7.7300512e-08
|
||||
Iterations, force evaluations = 36 38
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.13461 | 0.13461 | 0.13461 | 0.0 | 94.30
|
||||
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||||
Comm | 0.0012706 | 0.0012706 | 0.0012706 | 0.0 | 0.89
|
||||
Output | 0.00066993 | 0.00066993 | 0.00066993 | 0.0 | 0.47
|
||||
Modify | 0 | 0 | 0 | 0.0 | 0.00
|
||||
Other | | 0.006191 | | | 4.34
|
||||
|
||||
Nlocal: 2048.00 ave 2048 max 2048 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 10147.0 ave 10147 max 10147 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 567296.0 ave 567296 max 567296 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 567296
|
||||
Ave neighs/atom = 277.00000
|
||||
Neighbor list builds = 0
|
||||
Dangerous builds = 0
|
||||
unfix boxmin
|
||||
minimize 1.0e-8 1.0e-10 10000 100000
|
||||
Per MPI rank memory allocation (min/avg/max) = 6.601 | 6.601 | 6.601 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
36 0 -7802.9476 0 -7802.9476 0.99992446
|
||||
37 0 -7802.9476 0 -7802.9476 0.99992446
|
||||
Loop time of 0.0105782 on 1 procs for 1 steps with 2048 atoms
|
||||
|
||||
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads
|
||||
|
||||
Minimization stats:
|
||||
Stopping criterion = energy tolerance
|
||||
Energy initial, next-to-last, final =
|
||||
-7802.94759154184 -7802.94759154184 -7802.94759154185
|
||||
Force two-norm initial, final = 4.7040841e-12 1.3779243e-12
|
||||
Force max component initial, final = 1.1096422e-13 4.1164848e-14
|
||||
Final line search alpha, max atom move = 1.0000000 4.1164848e-14
|
||||
Iterations, force evaluations = 1 2
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.010394 | 0.010394 | 0.010394 | 0.0 | 98.25
|
||||
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||||
Comm | 8.6608e-05 | 8.6608e-05 | 8.6608e-05 | 0.0 | 0.82
|
||||
Output | 0 | 0 | 0 | 0.0 | 0.00
|
||||
Modify | 0 | 0 | 0 | 0.0 | 0.00
|
||||
Other | | 9.804e-05 | | | 0.93
|
||||
|
||||
Nlocal: 2048.00 ave 2048 max 2048 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 10147.0 ave 10147 max 10147 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 567296.0 ave 567296 max 567296 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 567296
|
||||
Ave neighs/atom = 277.00000
|
||||
Neighbor list builds = 0
|
||||
Dangerous builds = 0
|
||||
Total wall time: 0:00:00
|
||||
4
src/.gitignore
vendored
4
src/.gitignore
vendored
@ -1537,6 +1537,10 @@
|
||||
/pair_mgpt.h
|
||||
/pair_morse_smooth_linear.cpp
|
||||
/pair_morse_smooth_linear.h
|
||||
/pair_smatb.cpp
|
||||
/pair_smatb.h
|
||||
/pair_smatb_single.cpp
|
||||
/pair_smatb_single.h
|
||||
/pair_smtbq.cpp
|
||||
/pair_smtbq.h
|
||||
/pair_vashishta*.cpp
|
||||
|
||||
@ -319,8 +319,7 @@ void PairEAM::compute(int eflag, int vflag)
|
||||
}
|
||||
|
||||
if (eflag) evdwl = scale[itype][jtype]*phi;
|
||||
if (evflag) ev_tally(i,j,nlocal,newton_pair,
|
||||
evdwl,0.0,fpair,delx,dely,delz);
|
||||
if (evflag) ev_tally(i,j,nlocal,newton_pair,evdwl,0.0,fpair,delx,dely,delz);
|
||||
}
|
||||
}
|
||||
}
|
||||
|
||||
@ -1,16 +0,0 @@
|
||||
This package implements the Second Moment Tight Binding - QEq (SMTB-Q)
|
||||
potential for the description of ionocovalent bonds in oxides.
|
||||
|
||||
Authors: Nicolas Salles, Emile Maras, Olivier Politano, Robert Tetot
|
||||
at ICB, Universite de Bourgogne and ICMMO, Universite Paris-Sud.
|
||||
|
||||
Contact emails: lammps@u-bourgogne.fr, nsalles33@gmail.com
|
||||
|
||||
This package is occasionally maintained.
|
||||
|
||||
See the doc page for the pair_style smtbq command to get started.
|
||||
|
||||
There are potential files for this potential in the potentials dir.
|
||||
|
||||
There are example scripts for using this package in
|
||||
examples/PACKAGES/smtbq.
|
||||
558
src/SMTBQ/pair_smatb.cpp
Normal file
558
src/SMTBQ/pair_smatb.cpp
Normal file
@ -0,0 +1,558 @@
|
||||
/* ----------------------------------------------------------------------
|
||||
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
|
||||
https://www.lammps.org/, Sandia National Laboratories
|
||||
Steve Plimpton, sjplimp@sandia.gov
|
||||
|
||||
Copyright (2003) Sandia Corporation. Under the terms of Contract
|
||||
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
|
||||
certain rights in this software. This software is distributed under
|
||||
the GNU General Public License.
|
||||
|
||||
See the README file in the top-level LAMMPS directory.
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
/* ----------------------------------------------------------------------
|
||||
Contributing author: Daniele Rapetti (iximiel@gmail.com)
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
#include "pair_smatb.h"
|
||||
|
||||
#include "atom.h"
|
||||
#include "comm.h"
|
||||
#include "error.h"
|
||||
#include "force.h"
|
||||
#include "memory.h"
|
||||
#include "neigh_list.h"
|
||||
#include "neighbor.h"
|
||||
|
||||
#include <cmath>
|
||||
|
||||
using namespace LAMMPS_NS;
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
PairSMATB::PairSMATB(LAMMPS *_lmp) :
|
||||
Pair(_lmp), nmax(0), on_eb(nullptr), r0(nullptr), p(nullptr), A(nullptr), q(nullptr),
|
||||
QSI(nullptr), cutOffStart(nullptr), cutOffEnd(nullptr), cutOffEnd2(nullptr), a3(nullptr),
|
||||
a4(nullptr), a5(nullptr), x3(nullptr), x4(nullptr), x5(nullptr)
|
||||
{
|
||||
single_enable = 0; // 1 if single() routine exists
|
||||
restartinfo = 1; // 1 if pair style writes restart info
|
||||
respa_enable = 0; // 1 if inner/middle/outer rRESPA routines
|
||||
one_coeff = 0; // 1 if allows only one coeff * * call
|
||||
manybody_flag = 1; // 1 if a manybody potential
|
||||
no_virial_fdotr_compute = 0; // 1 if does not invoke virial_fdotr_compute()
|
||||
writedata = 1; // 1 if writes coeffs to data file
|
||||
ghostneigh = 0; // 1 if pair style needs neighbors of ghosts
|
||||
|
||||
// set comm size needed by this Pair
|
||||
comm_forward = 1;
|
||||
comm_reverse = 1;
|
||||
}
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
PairSMATB::~PairSMATB()
|
||||
{
|
||||
if (copymode) { return; }
|
||||
memory->destroy(on_eb);
|
||||
if (allocated) {
|
||||
memory->destroy(setflag);
|
||||
memory->destroy(cutsq);
|
||||
|
||||
memory->destroy(r0);
|
||||
memory->destroy(p);
|
||||
memory->destroy(A);
|
||||
memory->destroy(q);
|
||||
memory->destroy(QSI);
|
||||
memory->destroy(cutOffStart);
|
||||
memory->destroy(cutOffEnd);
|
||||
memory->destroy(cutOffEnd2);
|
||||
memory->destroy(a3);
|
||||
memory->destroy(a4);
|
||||
memory->destroy(a5);
|
||||
memory->destroy(x5);
|
||||
memory->destroy(x4);
|
||||
memory->destroy(x3);
|
||||
}
|
||||
}
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
void PairSMATB::compute(int eflag, int vflag)
|
||||
{
|
||||
int i, j, ii, jj, jnum, itype, jtype;
|
||||
double xtmp, ytmp, ztmp, del[3], fpair;
|
||||
double dijsq, dij;
|
||||
double espo, aexpp, qsiexpq, eb_i, Fb, Fr;
|
||||
double polyval, polyval2, polyval3, polyval4, polyval5;
|
||||
|
||||
if (eflag || vflag) {
|
||||
ev_setup(eflag, vflag);
|
||||
eng_vdwl = 0;
|
||||
} else {
|
||||
evflag = vflag_fdotr = eflag_global = eflag_atom = 0;
|
||||
}
|
||||
|
||||
// grow on_eb array if necessary
|
||||
|
||||
if (atom->nmax > nmax) {
|
||||
nmax = atom->nmax;
|
||||
memory->grow(on_eb, nmax, "pair_smatb:on_eb");
|
||||
}
|
||||
|
||||
double **x = atom->x;
|
||||
double **f = atom->f;
|
||||
int *type = atom->type;
|
||||
int nlocal = atom->nlocal;
|
||||
int nall = nlocal + atom->nghost;
|
||||
|
||||
int newton_pair = force->newton_pair;
|
||||
|
||||
// zero out on_eb
|
||||
memset(on_eb, 0, nall * sizeof(double));
|
||||
|
||||
int inum = list->inum;
|
||||
int *ilist = list->ilist;
|
||||
int *jlist;
|
||||
int *numneigh = list->numneigh;
|
||||
int **firstneigh = list->firstneigh;
|
||||
|
||||
// FIRST LOOP: CALCULATES the squared bonding energy and accumulate it in on_eb for each atom
|
||||
for (ii = 0; ii < inum; ++ii) {
|
||||
i = ilist[ii];
|
||||
xtmp = x[i][0];
|
||||
ytmp = x[i][1];
|
||||
ztmp = x[i][2];
|
||||
itype = type[i];
|
||||
jlist = firstneigh[i];
|
||||
jnum = numneigh[i];
|
||||
|
||||
for (jj = 0; jj < jnum; ++jj) {
|
||||
j = jlist[jj];
|
||||
j &= NEIGHMASK;
|
||||
jtype = type[j];
|
||||
del[0] = xtmp - x[j][0];
|
||||
del[1] = ytmp - x[j][1];
|
||||
del[2] = ztmp - x[j][2];
|
||||
dijsq = del[0] * del[0] + del[1] * del[1] + del[2] * del[2];
|
||||
|
||||
if (dijsq < cutOffEnd2[itype][jtype]) {
|
||||
dij = sqrt(dijsq);
|
||||
if (dij < cutOffStart[itype][jtype]) {
|
||||
qsiexpq = (QSI[itype][jtype] * QSI[itype][jtype]) *
|
||||
exp(2.0 * q[itype][jtype] * (1.0 - dij / r0[itype][jtype]));
|
||||
} else {
|
||||
polyval = dij - cutOffEnd[itype][jtype];
|
||||
polyval3 = polyval * polyval * polyval;
|
||||
polyval4 = polyval3 * polyval;
|
||||
polyval5 = polyval4 * polyval;
|
||||
qsiexpq = x5[itype][jtype] * polyval5 + x4[itype][jtype] * polyval4 +
|
||||
x3[itype][jtype] * polyval3;
|
||||
qsiexpq = qsiexpq * qsiexpq;
|
||||
}
|
||||
on_eb[i] += qsiexpq;
|
||||
if (newton_pair) on_eb[j] += qsiexpq;
|
||||
}
|
||||
}
|
||||
}
|
||||
|
||||
// communicate the squared bonding energy between the various bins
|
||||
|
||||
if (newton_pair) comm->reverse_comm(this);
|
||||
|
||||
// Support Loop: take the square root of the bonding energy and
|
||||
// accumulate it in the energy accumulator if needed the store the
|
||||
// reciprocal in on_eb in order to not do it in the SECOND LOOP
|
||||
|
||||
for (ii = 0; ii < inum; ++ii) {
|
||||
i = ilist[ii];
|
||||
if (i < nlocal) {
|
||||
eb_i = sqrt(on_eb[i]);
|
||||
if (eb_i != 0.0) {
|
||||
on_eb[i] = 1.0 / eb_i;
|
||||
} else {
|
||||
on_eb[i] = 0.0;
|
||||
}
|
||||
// if needed the bonding energy is accumulated:
|
||||
if (eflag_either) {
|
||||
if (eflag_atom) { eatom[i] -= eb_i; }
|
||||
if (eflag_global) { eng_vdwl -= eb_i; }
|
||||
}
|
||||
}
|
||||
}
|
||||
// this communication stores the denominators in the ghosts atoms,
|
||||
// this is needed because of how forces are calculated
|
||||
comm->forward_comm(this);
|
||||
|
||||
// SECOND LOOP: given on_eb[i] calculates forces and energies
|
||||
for (ii = 0; ii < inum; ++ii) {
|
||||
i = ilist[ii];
|
||||
xtmp = x[i][0];
|
||||
ytmp = x[i][1];
|
||||
ztmp = x[i][2];
|
||||
itype = type[i];
|
||||
jlist = firstneigh[i];
|
||||
jnum = numneigh[i];
|
||||
for (jj = 0; jj < jnum; jj++) {
|
||||
j = jlist[jj];
|
||||
j &= NEIGHMASK;
|
||||
jtype = type[j];
|
||||
|
||||
del[0] = xtmp - x[j][0];
|
||||
del[1] = ytmp - x[j][1];
|
||||
del[2] = ztmp - x[j][2];
|
||||
|
||||
dijsq = del[0] * del[0] + del[1] * del[1] + del[2] * del[2];
|
||||
if (dijsq < cutOffEnd2[itype][jtype]) {
|
||||
dij = sqrt(dijsq);
|
||||
if (dij < cutOffStart[itype][jtype]) {
|
||||
espo = 1.0 - dij / r0[itype][jtype];
|
||||
aexpp = exp(p[itype][jtype] * espo) * A[itype][jtype];
|
||||
Fr = (2.0 * aexpp) * (p[itype][jtype] / r0[itype][jtype]);
|
||||
qsiexpq = (QSI[itype][jtype] * QSI[itype][jtype]) * exp(2.0 * q[itype][jtype] * espo);
|
||||
Fb = -qsiexpq * q[itype][jtype] / r0[itype][jtype];
|
||||
} else {
|
||||
polyval = dij - cutOffEnd[itype][jtype];
|
||||
polyval2 = polyval * polyval;
|
||||
polyval3 = polyval2 * polyval;
|
||||
polyval4 = polyval3 * polyval;
|
||||
polyval5 = polyval4 * polyval;
|
||||
aexpp = a5[itype][jtype] * polyval5 + a4[itype][jtype] * polyval4 +
|
||||
a3[itype][jtype] * polyval3;
|
||||
Fr = -2.0 *
|
||||
(5.0 * a5[itype][jtype] * polyval4 + 4.0 * a4[itype][jtype] * polyval3 +
|
||||
3.0 * a3[itype][jtype] * polyval2);
|
||||
qsiexpq = x5[itype][jtype] * polyval5 + x4[itype][jtype] * polyval4 +
|
||||
x3[itype][jtype] * polyval3;
|
||||
Fb = ((5.0 * x5[itype][jtype] * polyval4 + 4.0 * x4[itype][jtype] * polyval3 +
|
||||
3.0 * x3[itype][jtype] * polyval2)) *
|
||||
qsiexpq;
|
||||
}
|
||||
|
||||
// calculates the module of the pair energy between i and j
|
||||
fpair = (Fb * (on_eb[i] + on_eb[j]) + Fr) / dij;
|
||||
|
||||
f[i][0] += del[0] * fpair;
|
||||
f[i][1] += del[1] * fpair;
|
||||
f[i][2] += del[2] * fpair;
|
||||
if (newton_pair || j < nlocal) {
|
||||
f[j][0] -= del[0] * fpair;
|
||||
f[j][1] -= del[1] * fpair;
|
||||
f[j][2] -= del[2] * fpair;
|
||||
}
|
||||
if (evflag) {
|
||||
ev_tally(i, j, nlocal, newton_pair, 2.0 * aexpp, 0.0, fpair, del[0], del[1], del[2]);
|
||||
}
|
||||
}
|
||||
}
|
||||
}
|
||||
if (vflag_fdotr) virial_fdotr_compute();
|
||||
}
|
||||
|
||||
/* ----------------------------------------------------------------------
|
||||
global settings
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
void PairSMATB::settings(int narg, char **)
|
||||
{
|
||||
if (narg > 0) error->all(FLERR, "Illegal pair_style command: smatb accepts no options");
|
||||
}
|
||||
|
||||
/* ----------------------------------------------------------------------
|
||||
allocate all arrays
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
void PairSMATB::allocate()
|
||||
{
|
||||
const int np1 = atom->ntypes + 1;
|
||||
|
||||
memory->create(setflag, np1, np1, "pair_smatb:setflag");
|
||||
for (int i = 1; i < np1; i++)
|
||||
for (int j = i; j < np1; j++) setflag[i][j] = 0;
|
||||
|
||||
memory->create(cutsq, np1, np1, "pair_smatb:cutsq");
|
||||
memory->create(r0, np1, np1, "pair_smatb:r0");
|
||||
memory->create(p, np1, np1, "pair_smatb:p");
|
||||
memory->create(A, np1, np1, "pair_smatb:A");
|
||||
memory->create(q, np1, np1, "pair_smatb:q");
|
||||
memory->create(QSI, np1, np1, "pair_smatb:QSI");
|
||||
memory->create(cutOffStart, np1, np1, "pair_smatb:cutOffStart");
|
||||
memory->create(cutOffEnd, np1, np1, "pair_smatb:cutOffEnd");
|
||||
memory->create(cutOffEnd2, np1, np1, "pair_smatb:cutOffEnd2");
|
||||
memory->create(a3, np1, np1, "pair_smatb:a1");
|
||||
memory->create(a4, np1, np1, "pair_smatb:a2");
|
||||
memory->create(a5, np1, np1, "pair_smatb:a5");
|
||||
memory->create(x3, np1, np1, "pair_smatb:x1");
|
||||
memory->create(x4, np1, np1, "pair_smatb:x2");
|
||||
memory->create(x5, np1, np1, "pair_smatb:x3");
|
||||
|
||||
allocated = 1;
|
||||
}
|
||||
|
||||
/* ----------------------------------------------------------------------
|
||||
set coeffs for one or more type pairs
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
void PairSMATB::coeff(int narg, char **arg)
|
||||
{
|
||||
if (!allocated) { allocate(); }
|
||||
if (narg != 9) utils::missing_cmd_args(FLERR, "pair_style smatb", error);
|
||||
|
||||
int ilo, ihi, jlo, jhi;
|
||||
utils::bounds(FLERR, arg[0], 1, atom->ntypes, ilo, ihi, error);
|
||||
utils::bounds(FLERR, arg[1], 1, atom->ntypes, jlo, jhi, error);
|
||||
|
||||
double myr0 = utils::numeric(FLERR, arg[2], false, lmp);
|
||||
double myp = utils::numeric(FLERR, arg[3], false, lmp);
|
||||
double myq = utils::numeric(FLERR, arg[4], false, lmp);
|
||||
double myA = utils::numeric(FLERR, arg[5], false, lmp);
|
||||
double myQSI = utils::numeric(FLERR, arg[6], false, lmp);
|
||||
double mycutOffStart = utils::numeric(FLERR, arg[7], false, lmp);
|
||||
double mycutOffEnd = utils::numeric(FLERR, arg[8], false, lmp);
|
||||
|
||||
int count = 0;
|
||||
for (int i = ilo; i <= ihi; i++) {
|
||||
for (int j = MAX(jlo, i); j <= jhi; j++) {
|
||||
r0[i][j] = myr0;
|
||||
p[i][j] = myp;
|
||||
A[i][j] = myA;
|
||||
q[i][j] = myq;
|
||||
QSI[i][j] = myQSI;
|
||||
cutOffStart[i][j] = mycutOffStart;
|
||||
cutOffEnd[i][j] = mycutOffEnd;
|
||||
|
||||
setflag[i][j] = 1;
|
||||
|
||||
count++;
|
||||
}
|
||||
}
|
||||
|
||||
if (count == 0) error->all(FLERR, "Incorrect args for pair coefficients");
|
||||
}
|
||||
|
||||
/* ------------------------------------------------------------------------ */
|
||||
|
||||
void PairSMATB::init_style()
|
||||
{
|
||||
if (force->newton_pair == 0) error->all(FLERR, "Pair style smatb requires newton pair on");
|
||||
|
||||
neighbor->add_request(this);
|
||||
}
|
||||
|
||||
/* ----------------------------------------------------------------------
|
||||
init for one type pair i,j and corresponding j,i
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
double PairSMATB::init_one(int i, int j)
|
||||
{
|
||||
if (setflag[i][j] == 0) {
|
||||
///@todo implement smatb mixing rules
|
||||
cutOffStart[i][j] = MIN(cutOffStart[i][i], cutOffStart[j][j]);
|
||||
cutOffEnd[i][j] = MAX(cutOffEnd[i][i], cutOffEnd[j][j]);
|
||||
|
||||
error->all(FLERR, "All pair coeffs are not set");
|
||||
}
|
||||
|
||||
double es = cutOffEnd[i][j] - cutOffStart[i][j];
|
||||
double es2 = es * es;
|
||||
double es3 = es2 * es;
|
||||
|
||||
// variables for poly for p and A
|
||||
double expp = A[i][j] * exp(p[i][j] * (1. - cutOffStart[i][j] / r0[i][j]));
|
||||
double ap = -1. / es3;
|
||||
double bp = p[i][j] / (r0[i][j] * es2);
|
||||
double cp = -(p[i][j] * p[i][j]) / (es * r0[i][j] * r0[i][j]);
|
||||
|
||||
a5[i][j] = expp * (12. * ap + 6. * bp + cp) / (2. * es2);
|
||||
a4[i][j] = expp * (15. * ap + 7. * bp + cp) / es;
|
||||
a3[i][j] = expp * (20. * ap + 8. * bp + cp) / 2.;
|
||||
|
||||
// variables for poly for q and qsi
|
||||
double expq = QSI[i][j] * exp(q[i][j] * (1. - cutOffStart[i][j] / r0[i][j]));
|
||||
double aq = -1 / es3;
|
||||
double bq = q[i][j] / (es2 * r0[i][j]);
|
||||
double cq = -(q[i][j] * q[i][j]) / (es * r0[i][j] * r0[i][j]);
|
||||
|
||||
x5[i][j] = expq * (12. * aq + 6. * bq + cq) / (2. * es2);
|
||||
x4[i][j] = expq * (15. * aq + 7. * bq + cq) / es;
|
||||
x3[i][j] = expq * (20. * aq + 8. * bq + cq) / 2.;
|
||||
|
||||
cutOffEnd2[i][j] = cutOffEnd[i][j] * cutOffEnd[i][j];
|
||||
if (i != j) {
|
||||
setflag[j][i] = 1;
|
||||
cutOffEnd2[j][i] = cutOffEnd2[i][j];
|
||||
|
||||
r0[j][i] = r0[i][j];
|
||||
p[j][i] = p[i][j];
|
||||
q[j][i] = q[i][j];
|
||||
A[j][i] = A[i][j];
|
||||
QSI[j][i] = QSI[i][j];
|
||||
cutOffStart[j][i] = cutOffStart[i][j];
|
||||
cutOffEnd[j][i] = cutOffEnd[i][j];
|
||||
|
||||
a3[j][i] = a3[i][j];
|
||||
a4[j][i] = a4[i][j];
|
||||
a5[j][i] = a5[i][j];
|
||||
x3[j][i] = x3[i][j];
|
||||
x4[j][i] = x4[i][j];
|
||||
x5[j][i] = x5[i][j];
|
||||
}
|
||||
|
||||
return cutOffEnd[i][j];
|
||||
}
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
int PairSMATB::pack_forward_comm(int n, int *list, double *buf, int pbc_flag, int *pbc)
|
||||
{
|
||||
int i, j, m;
|
||||
|
||||
m = 0;
|
||||
for (i = 0; i < n; ++i) {
|
||||
j = list[i];
|
||||
buf[m++] = on_eb[j];
|
||||
}
|
||||
return m;
|
||||
}
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
void PairSMATB::unpack_forward_comm(int n, int first, double *buf)
|
||||
{
|
||||
int i, m, last;
|
||||
|
||||
m = 0;
|
||||
last = first + n;
|
||||
for (i = first; i < last; ++i) { on_eb[i] = buf[m++]; }
|
||||
}
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
int PairSMATB::pack_reverse_comm(int n, int first, double *buf)
|
||||
{
|
||||
int i, m, last;
|
||||
|
||||
m = 0;
|
||||
last = first + n;
|
||||
for (i = first; i < last; ++i) { buf[m++] = on_eb[i]; }
|
||||
return m;
|
||||
}
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
void PairSMATB::unpack_reverse_comm(int n, int *list, double *buf)
|
||||
{
|
||||
int i, j, m;
|
||||
m = 0;
|
||||
for (i = 0; i < n; i++) {
|
||||
j = list[i];
|
||||
on_eb[j] += buf[m++];
|
||||
}
|
||||
}
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
void PairSMATB::write_restart_settings(FILE *fp)
|
||||
{
|
||||
fwrite(&offset_flag, sizeof(int), 1, fp);
|
||||
fwrite(&mix_flag, sizeof(int), 1, fp);
|
||||
fwrite(&tail_flag, sizeof(int), 1, fp);
|
||||
}
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
void PairSMATB::read_restart_settings(FILE *fp)
|
||||
{
|
||||
int me = comm->me;
|
||||
size_t result;
|
||||
if (me == 0) {
|
||||
result = fread(&offset_flag, sizeof(int), 1, fp);
|
||||
result = fread(&mix_flag, sizeof(int), 1, fp);
|
||||
result = fread(&tail_flag, sizeof(int), 1, fp);
|
||||
}
|
||||
MPI_Bcast(&offset_flag, 1, MPI_INT, 0, world);
|
||||
MPI_Bcast(&mix_flag, 1, MPI_INT, 0, world);
|
||||
MPI_Bcast(&tail_flag, 1, MPI_INT, 0, world);
|
||||
}
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
void PairSMATB::write_restart(FILE *fp)
|
||||
{
|
||||
write_restart_settings(fp);
|
||||
|
||||
int i, j;
|
||||
for (i = 1; i <= atom->ntypes; i++) {
|
||||
for (j = i; j <= atom->ntypes; j++) {
|
||||
fwrite(&setflag[i][j], sizeof(int), 1, fp);
|
||||
if (setflag[i][j]) {
|
||||
fwrite(&r0[i][j], sizeof(double), 1, fp);
|
||||
fwrite(&p[i][j], sizeof(double), 1, fp);
|
||||
fwrite(&q[i][j], sizeof(double), 1, fp);
|
||||
fwrite(&A[i][j], sizeof(double), 1, fp);
|
||||
fwrite(&QSI[i][j], sizeof(double), 1, fp);
|
||||
fwrite(&cutOffStart[i][j], sizeof(double), 1, fp);
|
||||
fwrite(&cutOffEnd[i][j], sizeof(double), 1, fp);
|
||||
}
|
||||
}
|
||||
}
|
||||
}
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
void PairSMATB::read_restart(FILE *fp)
|
||||
{
|
||||
read_restart_settings(fp);
|
||||
|
||||
allocate();
|
||||
size_t result;
|
||||
|
||||
int i, j;
|
||||
int me = comm->me;
|
||||
for (i = 1; i <= atom->ntypes; i++)
|
||||
for (j = i; j <= atom->ntypes; j++) {
|
||||
if (me == 0) { result = fread(&setflag[i][j], sizeof(int), 1, fp); }
|
||||
MPI_Bcast(&setflag[i][j], 1, MPI_INT, 0, world);
|
||||
if (setflag[i][j]) {
|
||||
if (me == 0) {
|
||||
utils::sfread(FLERR, &r0[i][j], sizeof(double), 1, fp, nullptr, error);
|
||||
utils::sfread(FLERR, &p[i][j], sizeof(double), 1, fp, nullptr, error);
|
||||
utils::sfread(FLERR, &q[i][j], sizeof(double), 1, fp, nullptr, error);
|
||||
utils::sfread(FLERR, &A[i][j], sizeof(double), 1, fp, nullptr, error);
|
||||
utils::sfread(FLERR, &QSI[i][j], sizeof(double), 1, fp, nullptr, error);
|
||||
utils::sfread(FLERR, &cutOffStart[i][j], sizeof(double), 1, fp, nullptr, error);
|
||||
utils::sfread(FLERR, &cutOffEnd[i][j], sizeof(double), 1, fp, nullptr, error);
|
||||
}
|
||||
MPI_Bcast(&r0[i][j], 1, MPI_DOUBLE, 0, world);
|
||||
MPI_Bcast(&p[i][j], 1, MPI_DOUBLE, 0, world);
|
||||
MPI_Bcast(&q[i][j], 1, MPI_DOUBLE, 0, world);
|
||||
MPI_Bcast(&A[i][j], 1, MPI_DOUBLE, 0, world);
|
||||
MPI_Bcast(&QSI[i][j], 1, MPI_DOUBLE, 0, world);
|
||||
MPI_Bcast(&cutOffStart[i][j], 1, MPI_DOUBLE, 0, world);
|
||||
MPI_Bcast(&cutOffEnd[i][j], 1, MPI_DOUBLE, 0, world);
|
||||
}
|
||||
}
|
||||
}
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
void PairSMATB::write_data(FILE *fp)
|
||||
{
|
||||
for (int i = 1; i <= atom->ntypes; i++) {
|
||||
fprintf(fp, "%d %g %g %g %g %g %g %g\n", i, r0[i][i], p[i][i], q[i][i], A[i][i], QSI[i][i],
|
||||
cutOffStart[i][i], cutOffEnd[i][i]);
|
||||
}
|
||||
}
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
void PairSMATB::write_data_all(FILE *fp)
|
||||
{
|
||||
for (int i = 1; i <= atom->ntypes; i++) {
|
||||
for (int j = i; j <= atom->ntypes; j++) {
|
||||
fprintf(fp, "%d %d %g %g %g %g %g %g %g\n", i, j, r0[i][j], p[i][j], q[i][j], A[i][j],
|
||||
QSI[i][j], cutOffStart[i][j], cutOffEnd[i][j]);
|
||||
}
|
||||
}
|
||||
}
|
||||
80
src/SMTBQ/pair_smatb.h
Normal file
80
src/SMTBQ/pair_smatb.h
Normal file
@ -0,0 +1,80 @@
|
||||
/* -*- c++ -*- ----------------------------------------------------------
|
||||
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
|
||||
https://www.lammps.org/ Sandia National Laboratories
|
||||
Steve Plimpton, sjplimp@sandia.gov
|
||||
|
||||
Copyright (2003) Sandia Corporation. Under the terms of Contract
|
||||
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
|
||||
certain rights in this software. This software is distributed under
|
||||
the GNU General Public License.
|
||||
|
||||
See the README file in the top-level LAMMPS directory.
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
/* ----------------------------------------------------------------------
|
||||
This pair style is written by Daniele Rapetti (iximiel@gmail.com)
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
#ifdef PAIR_CLASS
|
||||
// clang-format off
|
||||
PairStyle(smatb,PairSMATB);
|
||||
// clang-format on
|
||||
#else
|
||||
|
||||
#ifndef LMP_PAIR_SMATB_H
|
||||
#define LMP_PAIR_SMATB_H
|
||||
|
||||
#include "pair.h"
|
||||
|
||||
namespace LAMMPS_NS {
|
||||
|
||||
class PairSMATB : public Pair {
|
||||
public:
|
||||
PairSMATB(class LAMMPS *);
|
||||
~PairSMATB() 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;
|
||||
void write_restart(FILE *) override;
|
||||
void read_restart(FILE *) override;
|
||||
void write_restart_settings(FILE *) override;
|
||||
void read_restart_settings(FILE *) override;
|
||||
void write_data(FILE *) override;
|
||||
void write_data_all(FILE *) override;
|
||||
int pack_forward_comm(int, int *, double *, int, int *) override;
|
||||
void unpack_forward_comm(int, int, double *) override;
|
||||
int pack_reverse_comm(int, int, double *) override;
|
||||
void unpack_reverse_comm(int, int *, double *) override;
|
||||
|
||||
protected:
|
||||
virtual void allocate();
|
||||
// allocated size of per-atom arrays
|
||||
int nmax;
|
||||
//allocated to store up calculation values
|
||||
double *on_eb;
|
||||
// interaction radius, user-given
|
||||
double **r0;
|
||||
// parameters user-given
|
||||
double **p;
|
||||
double **A;
|
||||
double **q;
|
||||
double **QSI;
|
||||
//extremes of the cut off, user given
|
||||
double **cutOffStart;
|
||||
double **cutOffEnd;
|
||||
//squared cut off end, calculated
|
||||
double **cutOffEnd2;
|
||||
//polynomial for cutoff linking to zero: Ae^p substitution
|
||||
double **a3;
|
||||
double **a4;
|
||||
double **a5;
|
||||
//polynomial for cutoff linking to zero: QSIe^q substitution
|
||||
double **x3;
|
||||
double **x4;
|
||||
double **x5;
|
||||
};
|
||||
} // namespace LAMMPS_NS
|
||||
#endif
|
||||
#endif
|
||||
503
src/SMTBQ/pair_smatb_single.cpp
Normal file
503
src/SMTBQ/pair_smatb_single.cpp
Normal file
@ -0,0 +1,503 @@
|
||||
/* ----------------------------------------------------------------------
|
||||
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
|
||||
https://www.lammps.org/, Sandia National Laboratories
|
||||
Steve Plimpton, sjplimp@sandia.gov
|
||||
|
||||
Copyright (2003) Sandia Corporation. Under the terms of Contract
|
||||
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
|
||||
certain rights in this software. This software is distributed under
|
||||
the GNU General Public License.
|
||||
|
||||
See the README file in the top-level LAMMPS directory.
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
/* ----------------------------------------------------------------------
|
||||
Contributing author: Daniele Rapetti (iximiel@gmail.com)
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
#include "pair_smatb_single.h"
|
||||
|
||||
#include "atom.h"
|
||||
#include "comm.h"
|
||||
#include "error.h"
|
||||
#include "force.h"
|
||||
#include "memory.h"
|
||||
#include "neigh_list.h"
|
||||
#include "neighbor.h"
|
||||
|
||||
#include <cmath>
|
||||
|
||||
using namespace LAMMPS_NS;
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
PairSMATBSingle::PairSMATBSingle(LAMMPS *_lmp) :
|
||||
Pair(_lmp), nmax(0), on_eb(nullptr), r0(0), p(0), A(0), q(0), QSI(0), cutOffStart(0),
|
||||
cutOffEnd(0), cutOffEnd2(0), a3(0), a4(0), a5(0), x3(0), x4(0), x5(0)
|
||||
{
|
||||
single_enable = 0; // 1 if single() routine exists
|
||||
restartinfo = 1; // 1 if pair style writes restart info
|
||||
respa_enable = 0; // 1 if inner/middle/outer rRESPA routines
|
||||
one_coeff = 0; // 1 if allows only one coeff * * call
|
||||
manybody_flag = 1; // 1 if a manybody potential
|
||||
no_virial_fdotr_compute = 0; // 1 if does not invoke virial_fdotr_compute()
|
||||
writedata = 1; // 1 if writes coeffs to data file
|
||||
ghostneigh = 0; // 1 if pair style needs neighbors of ghosts
|
||||
|
||||
// set comm size needed by this Pair
|
||||
comm_forward = 1;
|
||||
comm_reverse = 1;
|
||||
}
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
PairSMATBSingle::~PairSMATBSingle()
|
||||
{
|
||||
if (copymode) { return; }
|
||||
memory->destroy(on_eb);
|
||||
if (allocated) {
|
||||
memory->destroy(setflag);
|
||||
memory->destroy(cutsq);
|
||||
}
|
||||
}
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
void PairSMATBSingle::compute(int eflag, int vflag)
|
||||
{
|
||||
int i, j, ii, jj, jnum;
|
||||
double xtmp, ytmp, ztmp, del[3], fpair;
|
||||
double dijsq, dij;
|
||||
double espo, aexpp, qsiexpq, eb_i, Fb, Fr;
|
||||
double polyval, polyval2, polyval3, polyval4, polyval5;
|
||||
|
||||
if (eflag || vflag) {
|
||||
ev_setup(eflag, vflag);
|
||||
eng_vdwl = 0;
|
||||
} else {
|
||||
evflag = vflag_fdotr = eflag_global = eflag_atom = 0;
|
||||
}
|
||||
|
||||
// grow on_eb array if necessary
|
||||
|
||||
if (atom->nmax > nmax) {
|
||||
nmax = atom->nmax;
|
||||
memory->grow(on_eb, nmax, "pair_smatb:on_eb");
|
||||
}
|
||||
|
||||
double **x = atom->x;
|
||||
double **f = atom->f;
|
||||
int *type = atom->type;
|
||||
int nlocal = atom->nlocal;
|
||||
int nall = nlocal + atom->nghost;
|
||||
|
||||
int newton_pair = force->newton_pair;
|
||||
|
||||
// zero out on_eb
|
||||
memset(on_eb, 0, nall * sizeof(double));
|
||||
|
||||
int inum = list->inum;
|
||||
int *ilist = list->ilist;
|
||||
int *jlist;
|
||||
int *numneigh = list->numneigh;
|
||||
int **firstneigh = list->firstneigh;
|
||||
|
||||
// FIRST LOOP: CALCULATES the squared bonding energy and accumulate it in on_eb for each atom
|
||||
for (ii = 0; ii < inum; ++ii) {
|
||||
i = ilist[ii];
|
||||
xtmp = x[i][0];
|
||||
ytmp = x[i][1];
|
||||
ztmp = x[i][2];
|
||||
jlist = firstneigh[i];
|
||||
jnum = numneigh[i];
|
||||
|
||||
for (jj = 0; jj < jnum; ++jj) {
|
||||
j = jlist[jj];
|
||||
j &= NEIGHMASK;
|
||||
del[0] = xtmp - x[j][0];
|
||||
del[1] = ytmp - x[j][1];
|
||||
del[2] = ztmp - x[j][2];
|
||||
dijsq = del[0] * del[0] + del[1] * del[1] + del[2] * del[2];
|
||||
|
||||
if (dijsq < cutOffEnd2) {
|
||||
dij = sqrt(dijsq);
|
||||
if (dij < cutOffStart) {
|
||||
qsiexpq = (QSI * QSI) * exp(2.0 * q * (1.0 - dij / r0));
|
||||
} else {
|
||||
polyval = dij - cutOffEnd;
|
||||
polyval3 = polyval * polyval * polyval;
|
||||
polyval4 = polyval3 * polyval;
|
||||
polyval5 = polyval4 * polyval;
|
||||
qsiexpq = x5 * polyval5 + x4 * polyval4 + x3 * polyval3;
|
||||
qsiexpq = qsiexpq * qsiexpq;
|
||||
}
|
||||
on_eb[i] += qsiexpq;
|
||||
if (newton_pair) on_eb[j] += qsiexpq;
|
||||
}
|
||||
}
|
||||
}
|
||||
|
||||
// communicate the squared bonding energy between the various bins
|
||||
|
||||
if (newton_pair) comm->reverse_comm(this);
|
||||
|
||||
// Support Loop: take the square root of the bonding energy and
|
||||
// accumulate it in the energy accumulator if needed the store the
|
||||
// reciprocal in on_eb in order to not do it in the SECOND LOOP
|
||||
|
||||
for (ii = 0; ii < inum; ++ii) {
|
||||
i = ilist[ii];
|
||||
if (i < nlocal) {
|
||||
eb_i = sqrt(on_eb[i]);
|
||||
if (eb_i != 0.0) {
|
||||
on_eb[i] = 1.0 / eb_i;
|
||||
} else {
|
||||
on_eb[i] = 0.0;
|
||||
}
|
||||
// if needed the bonding energy is accumulated:
|
||||
if (eflag_either) {
|
||||
if (eflag_atom) { eatom[i] -= eb_i; }
|
||||
if (eflag_global) { eng_vdwl -= eb_i; }
|
||||
}
|
||||
}
|
||||
}
|
||||
// this communication stores the denominators in the ghosts atoms,
|
||||
// this is needed because of how forces are calculated
|
||||
comm->forward_comm(this);
|
||||
|
||||
// SECOND LOOP: given on_eb[i] calculates forces and energies
|
||||
for (ii = 0; ii < inum; ++ii) {
|
||||
i = ilist[ii];
|
||||
xtmp = x[i][0];
|
||||
ytmp = x[i][1];
|
||||
ztmp = x[i][2];
|
||||
jlist = firstneigh[i];
|
||||
jnum = numneigh[i];
|
||||
for (jj = 0; jj < jnum; jj++) {
|
||||
j = jlist[jj];
|
||||
j &= NEIGHMASK;
|
||||
|
||||
del[0] = xtmp - x[j][0];
|
||||
del[1] = ytmp - x[j][1];
|
||||
del[2] = ztmp - x[j][2];
|
||||
|
||||
dijsq = del[0] * del[0] + del[1] * del[1] + del[2] * del[2];
|
||||
if (dijsq < cutOffEnd2) {
|
||||
dij = sqrt(dijsq);
|
||||
if (dij < cutOffStart) {
|
||||
espo = 1.0 - dij / r0;
|
||||
aexpp = exp(p * espo) * A;
|
||||
Fr = (2.0 * aexpp) * (p / r0);
|
||||
qsiexpq = (QSI * QSI) * exp(2.0 * q * espo);
|
||||
Fb = -qsiexpq * q / r0;
|
||||
} else {
|
||||
polyval = dij - cutOffEnd;
|
||||
polyval2 = polyval * polyval;
|
||||
polyval3 = polyval2 * polyval;
|
||||
polyval4 = polyval3 * polyval;
|
||||
polyval5 = polyval4 * polyval;
|
||||
aexpp = a5 * polyval5 + a4 * polyval4 + a3 * polyval3;
|
||||
Fr = -2.0 * (5.0 * a5 * polyval4 + 4.0 * a4 * polyval3 + 3.0 * a3 * polyval2);
|
||||
qsiexpq = x5 * polyval5 + x4 * polyval4 + x3 * polyval3;
|
||||
Fb = ((5.0 * x5 * polyval4 + 4.0 * x4 * polyval3 + 3.0 * x3 * polyval2)) * qsiexpq;
|
||||
}
|
||||
|
||||
// calculates the module of the pair energy between i and j
|
||||
fpair = (Fb * (on_eb[i] + on_eb[j]) + Fr) / dij;
|
||||
|
||||
f[i][0] += del[0] * fpair;
|
||||
f[i][1] += del[1] * fpair;
|
||||
f[i][2] += del[2] * fpair;
|
||||
if (newton_pair || j < nlocal) {
|
||||
f[j][0] -= del[0] * fpair;
|
||||
f[j][1] -= del[1] * fpair;
|
||||
f[j][2] -= del[2] * fpair;
|
||||
}
|
||||
if (evflag) {
|
||||
ev_tally(i, j, nlocal, newton_pair, 2.0 * aexpp, 0.0, fpair, del[0], del[1], del[2]);
|
||||
}
|
||||
}
|
||||
}
|
||||
}
|
||||
if (vflag_fdotr) virial_fdotr_compute();
|
||||
}
|
||||
|
||||
/* ----------------------------------------------------------------------
|
||||
global settings
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
void PairSMATBSingle::settings(int narg, char **)
|
||||
{
|
||||
if (narg > 0) error->all(FLERR, "Illegal pair_style command: smatb/single accepts no options");
|
||||
}
|
||||
|
||||
/* ----------------------------------------------------------------------
|
||||
allocate all arrays
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
void PairSMATBSingle::allocate()
|
||||
{
|
||||
int n = atom->ntypes;
|
||||
int natoms = atom->natoms;
|
||||
|
||||
memory->create(setflag, n + 1, n + 1, "pair_smatb:setflag");
|
||||
for (int i = 1; i <= n; i++) {
|
||||
for (int j = i; j <= n; j++) { setflag[i][j] = 0; }
|
||||
}
|
||||
|
||||
memory->create(cutsq, n + 1, n + 1, "pair_smatb:cutsq");
|
||||
|
||||
allocated = 1;
|
||||
}
|
||||
|
||||
/* ----------------------------------------------------------------------
|
||||
set coeffs for one or more type pairs
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
void PairSMATBSingle::coeff(int narg, char **arg)
|
||||
{
|
||||
if (!allocated) { allocate(); }
|
||||
if (narg != 9) utils::missing_cmd_args(FLERR, "pair_style smatb/single", error);
|
||||
|
||||
int ilo, ihi, jlo, jhi;
|
||||
utils::bounds(FLERR, arg[0], 1, atom->ntypes, ilo, ihi, error);
|
||||
utils::bounds(FLERR, arg[1], 1, atom->ntypes, jlo, jhi, error);
|
||||
|
||||
r0 = utils::numeric(FLERR, arg[2], false, lmp);
|
||||
p = utils::numeric(FLERR, arg[3], false, lmp);
|
||||
q = utils::numeric(FLERR, arg[4], false, lmp);
|
||||
A = utils::numeric(FLERR, arg[5], false, lmp);
|
||||
QSI = utils::numeric(FLERR, arg[6], false, lmp);
|
||||
cutOffStart = utils::numeric(FLERR, arg[7], false, lmp);
|
||||
cutOffEnd = utils::numeric(FLERR, arg[8], false, lmp);
|
||||
|
||||
int count = 0;
|
||||
for (int i = ilo; i <= ihi; i++) {
|
||||
for (int j = MAX(jlo, i); j <= jhi; j++) {
|
||||
setflag[i][j] = 1;
|
||||
|
||||
count++;
|
||||
}
|
||||
}
|
||||
|
||||
if (count == 0) error->all(FLERR, "Incorrect args for pair coefficients");
|
||||
}
|
||||
|
||||
/* ------------------------------------------------------------------------ */
|
||||
|
||||
void PairSMATBSingle::init_style()
|
||||
{
|
||||
if (force->newton_pair == 0) error->all(FLERR, "Pair style smatb/single requires newton pair on");
|
||||
|
||||
neighbor->add_request(this);
|
||||
}
|
||||
|
||||
/* ----------------------------------------------------------------------
|
||||
init for one type pair i,j and corresponding j,i
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
double PairSMATBSingle::init_one(int i, int j)
|
||||
{
|
||||
if (setflag[i][j] == 0) error->all(FLERR, "All pair coeffs are not set");
|
||||
//calculating the polynomial linking to zero
|
||||
double es = cutOffEnd - cutOffStart;
|
||||
double es2 = es * es;
|
||||
double es3 = es2 * es;
|
||||
|
||||
//variables for poly for p and A
|
||||
double expp = A * exp(p * (1. - cutOffStart / r0));
|
||||
double ap = -1. / es3;
|
||||
double bp = p / (r0 * es2);
|
||||
double cp = -(p * p) / (es * r0 * r0);
|
||||
|
||||
a5 = expp * (12. * ap + 6. * bp + cp) / (2. * es2);
|
||||
a4 = expp * (15. * ap + 7. * bp + cp) / es;
|
||||
a3 = expp * (20. * ap + 8. * bp + cp) / 2.;
|
||||
|
||||
//variables for poly for q and qsi
|
||||
double expq = QSI * exp(q * (1. - cutOffStart / r0));
|
||||
double aq = -1 / es3;
|
||||
double bq = q / (es2 * r0);
|
||||
double cq = -(q * q) / (es * r0 * r0);
|
||||
|
||||
x5 = expq * (12. * aq + 6. * bq + cq) / (2. * es2);
|
||||
x4 = expq * (15. * aq + 7. * bq + cq) / es;
|
||||
x3 = expq * (20. * aq + 8. * bq + cq) / 2.;
|
||||
|
||||
cutOffEnd2 = cutOffEnd * cutOffEnd;
|
||||
if (i != j) {
|
||||
setflag[j][i] = 1;
|
||||
cutOffEnd2 = cutOffEnd2;
|
||||
|
||||
r0 = r0;
|
||||
p = p;
|
||||
q = q;
|
||||
A = A;
|
||||
QSI = QSI;
|
||||
cutOffStart = cutOffStart;
|
||||
cutOffEnd = cutOffEnd;
|
||||
|
||||
a3 = a3;
|
||||
a4 = a4;
|
||||
a5 = a5;
|
||||
x3 = x3;
|
||||
x4 = x4;
|
||||
x5 = x5;
|
||||
}
|
||||
|
||||
return cutOffEnd;
|
||||
}
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
int PairSMATBSingle::pack_forward_comm(int n, int *list, double *buf, int pbc_flag, int *pbc)
|
||||
{
|
||||
int i, j, m;
|
||||
|
||||
m = 0;
|
||||
for (i = 0; i < n; ++i) {
|
||||
j = list[i];
|
||||
buf[m++] = on_eb[j];
|
||||
}
|
||||
return m;
|
||||
}
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
void PairSMATBSingle::unpack_forward_comm(int n, int first, double *buf)
|
||||
{
|
||||
int i, m, last;
|
||||
|
||||
m = 0;
|
||||
last = first + n;
|
||||
for (i = first; i < last; ++i) { on_eb[i] = buf[m++]; }
|
||||
}
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
int PairSMATBSingle::pack_reverse_comm(int n, int first, double *buf)
|
||||
{
|
||||
int i, m, last;
|
||||
|
||||
m = 0;
|
||||
last = first + n;
|
||||
for (i = first; i < last; ++i) { buf[m++] = on_eb[i]; }
|
||||
return m;
|
||||
}
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
void PairSMATBSingle::unpack_reverse_comm(int n, int *list, double *buf)
|
||||
{
|
||||
int i, j, m;
|
||||
m = 0;
|
||||
for (i = 0; i < n; i++) {
|
||||
j = list[i];
|
||||
on_eb[j] += buf[m++];
|
||||
}
|
||||
}
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
//write binary data of this simulation:
|
||||
void PairSMATBSingle::write_restart_settings(FILE *fp)
|
||||
{
|
||||
fwrite(&offset_flag, sizeof(int), 1, fp);
|
||||
fwrite(&mix_flag, sizeof(int), 1, fp);
|
||||
fwrite(&tail_flag, sizeof(int), 1, fp);
|
||||
}
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
void PairSMATBSingle::read_restart_settings(FILE *fp)
|
||||
{
|
||||
int me = comm->me;
|
||||
size_t result;
|
||||
if (me == 0) {
|
||||
result = fread(&offset_flag, sizeof(int), 1, fp);
|
||||
result = fread(&mix_flag, sizeof(int), 1, fp);
|
||||
result = fread(&tail_flag, sizeof(int), 1, fp);
|
||||
}
|
||||
MPI_Bcast(&offset_flag, 1, MPI_INT, 0, world);
|
||||
MPI_Bcast(&mix_flag, 1, MPI_INT, 0, world);
|
||||
MPI_Bcast(&tail_flag, 1, MPI_INT, 0, world);
|
||||
}
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
void PairSMATBSingle::write_restart(FILE *fp)
|
||||
{
|
||||
write_restart_settings(fp);
|
||||
|
||||
int i, j;
|
||||
for (i = 1; i <= atom->ntypes; i++) {
|
||||
for (j = i; j <= atom->ntypes; j++) {
|
||||
fwrite(&setflag[i][j], sizeof(int), 1, fp);
|
||||
if (setflag[i][j]) {
|
||||
fwrite(&r0, sizeof(double), 1, fp);
|
||||
fwrite(&p, sizeof(double), 1, fp);
|
||||
fwrite(&q, sizeof(double), 1, fp);
|
||||
fwrite(&A, sizeof(double), 1, fp);
|
||||
fwrite(&QSI, sizeof(double), 1, fp);
|
||||
fwrite(&cutOffStart, sizeof(double), 1, fp);
|
||||
fwrite(&cutOffEnd, sizeof(double), 1, fp);
|
||||
}
|
||||
}
|
||||
}
|
||||
}
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
void PairSMATBSingle::read_restart(FILE *fp)
|
||||
{
|
||||
read_restart_settings(fp);
|
||||
|
||||
allocate();
|
||||
size_t result;
|
||||
|
||||
int i, j;
|
||||
int me = comm->me;
|
||||
for (i = 1; i <= atom->ntypes; i++)
|
||||
for (j = i; j <= atom->ntypes; j++) {
|
||||
if (me == 0) { result = fread(&setflag[i][j], sizeof(int), 1, fp); }
|
||||
MPI_Bcast(&setflag[i][j], 1, MPI_INT, 0, world);
|
||||
if (setflag[i][j]) {
|
||||
if (me == 0) {
|
||||
utils::sfread(FLERR, &r0, sizeof(double), 1, fp, nullptr, error);
|
||||
utils::sfread(FLERR, &p, sizeof(double), 1, fp, nullptr, error);
|
||||
utils::sfread(FLERR, &q, sizeof(double), 1, fp, nullptr, error);
|
||||
utils::sfread(FLERR, &A, sizeof(double), 1, fp, nullptr, error);
|
||||
utils::sfread(FLERR, &QSI, sizeof(double), 1, fp, nullptr, error);
|
||||
utils::sfread(FLERR, &cutOffStart, sizeof(double), 1, fp, nullptr, error);
|
||||
utils::sfread(FLERR, &cutOffEnd, sizeof(double), 1, fp, nullptr, error);
|
||||
}
|
||||
MPI_Bcast(&r0, 1, MPI_DOUBLE, 0, world);
|
||||
MPI_Bcast(&p, 1, MPI_DOUBLE, 0, world);
|
||||
MPI_Bcast(&q, 1, MPI_DOUBLE, 0, world);
|
||||
MPI_Bcast(&A, 1, MPI_DOUBLE, 0, world);
|
||||
MPI_Bcast(&QSI, 1, MPI_DOUBLE, 0, world);
|
||||
MPI_Bcast(&cutOffStart, 1, MPI_DOUBLE, 0, world);
|
||||
MPI_Bcast(&cutOffEnd, 1, MPI_DOUBLE, 0, world);
|
||||
}
|
||||
}
|
||||
}
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
void PairSMATBSingle::write_data(FILE *fp)
|
||||
{
|
||||
for (int i = 1; i <= atom->ntypes; i++) {
|
||||
fprintf(fp, "%d %g %g %g %g %g %g %g\n", i, r0, p, q, A, QSI, cutOffStart, cutOffEnd);
|
||||
}
|
||||
}
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
void PairSMATBSingle::write_data_all(FILE *fp)
|
||||
{
|
||||
for (int i = 1; i <= atom->ntypes; i++) {
|
||||
for (int j = i; j <= atom->ntypes; j++) {
|
||||
fprintf(fp, "%d %d %g %g %g %g %g %g %g\n", i, j, r0, p, q, A, QSI, cutOffStart, cutOffEnd);
|
||||
}
|
||||
}
|
||||
}
|
||||
80
src/SMTBQ/pair_smatb_single.h
Normal file
80
src/SMTBQ/pair_smatb_single.h
Normal file
@ -0,0 +1,80 @@
|
||||
/* -*- c++ -*- ----------------------------------------------------------
|
||||
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
|
||||
https://www.lammps.org/ Sandia National Laboratories
|
||||
Steve Plimpton, sjplimp@sandia.gov
|
||||
|
||||
Copyright (2003) Sandia Corporation. Under the terms of Contract
|
||||
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
|
||||
certain rights in this software. This software is distributed under
|
||||
the GNU General Public License.
|
||||
|
||||
See the README file in the top-level LAMMPS directory.
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
/* ----------------------------------------------------------------------
|
||||
This pair style is written by Daniele Rapetti (iximiel@gmail.com)
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
#ifdef PAIR_CLASS
|
||||
// clang-format off
|
||||
PairStyle(smatb/single,PairSMATBSingle);
|
||||
// clang-format on
|
||||
#else
|
||||
|
||||
#ifndef LMP_PAIR_SMATB_SINGLE_H
|
||||
#define LMP_PAIR_SMATB_SINGLE_H
|
||||
|
||||
#include "pair.h"
|
||||
|
||||
namespace LAMMPS_NS {
|
||||
|
||||
class PairSMATBSingle : public Pair {
|
||||
public:
|
||||
PairSMATBSingle(class LAMMPS *);
|
||||
~PairSMATBSingle() 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;
|
||||
void write_restart(FILE *) override;
|
||||
void read_restart(FILE *) override;
|
||||
void write_restart_settings(FILE *) override;
|
||||
void read_restart_settings(FILE *) override;
|
||||
void write_data(FILE *) override;
|
||||
void write_data_all(FILE *) override;
|
||||
int pack_forward_comm(int, int *, double *, int, int *) override;
|
||||
void unpack_forward_comm(int, int, double *) override;
|
||||
int pack_reverse_comm(int, int, double *) override;
|
||||
void unpack_reverse_comm(int, int *, double *) override;
|
||||
|
||||
protected:
|
||||
virtual void allocate();
|
||||
// allocated size of per-atom arrays
|
||||
int nmax;
|
||||
//allocated to store up calculation values
|
||||
double *on_eb{nullptr};
|
||||
// interaction radius, user-given
|
||||
double r0;
|
||||
// parameters user-given
|
||||
double p;
|
||||
double A;
|
||||
double q;
|
||||
double QSI;
|
||||
//cut offs, user given
|
||||
double cutOffStart;
|
||||
double cutOffEnd;
|
||||
//squared cut off end, calculated
|
||||
double cutOffEnd2;
|
||||
//polynomial for cutoff linking to zero: Ae^p substitution
|
||||
double a3;
|
||||
double a4;
|
||||
double a5;
|
||||
//polynomial for cutoff linking to zero: QSIe^q substitution
|
||||
double x3;
|
||||
double x4;
|
||||
double x5;
|
||||
};
|
||||
} // namespace LAMMPS_NS
|
||||
#endif
|
||||
#endif
|
||||
@ -706,6 +706,7 @@ static const double fm_exp2_p[] = {
|
||||
|
||||
double MathSpecial::exp2_x86(double x)
|
||||
{
|
||||
#if defined(__BYTE_ORDER__) && (__BYTE_ORDER__ == __ORDER_LITTLE_ENDIAN__)
|
||||
double ipart, fpart, px, qx;
|
||||
udi_t epart;
|
||||
|
||||
@ -726,6 +727,9 @@ double MathSpecial::exp2_x86(double x)
|
||||
|
||||
x = 1.0 + 2.0*(px/(qx-px));
|
||||
return epart.f*x;
|
||||
#else
|
||||
return pow(2.0, x);
|
||||
#endif
|
||||
}
|
||||
|
||||
double MathSpecial::fm_exp(double x)
|
||||
|
||||
@ -20,21 +20,61 @@ namespace LAMMPS_NS {
|
||||
|
||||
namespace MathSpecial {
|
||||
|
||||
// tabulated factorial function
|
||||
/*! Fast tabulated factorial function
|
||||
*
|
||||
* This function looks up pre-computed factorial values for arguments of n = 0
|
||||
* to a maximum of 167, which is the maximal value representable by a double
|
||||
* precision floating point number. For other values of n a NaN value is returned.
|
||||
*
|
||||
* \param n argument (valid: 0 <= n <= 167)
|
||||
* \return value of n! as double precision number or NaN */
|
||||
|
||||
extern double factorial(const int);
|
||||
extern double factorial(const int n);
|
||||
|
||||
/*! Fast implementation of 2^x without argument checks for little endian CPUs
|
||||
*
|
||||
* This function implements an optimized version of pow(2.0, x) that does not
|
||||
* check for valid arguments and thus may only be used where arguments are well
|
||||
* behaved. The implementation makes assumptions about the layout of double
|
||||
* precision floating point numbers in memory and thus will only work on little
|
||||
* endian CPUs. If little endian cannot be safely detected, the result of
|
||||
* calling pow(2.0, x) will be returned. This function also is the basis for
|
||||
* the fast exponential fm_exp(x).
|
||||
*
|
||||
* \param x argument
|
||||
* \return value of 2^x as double precision number */
|
||||
|
||||
extern double exp2_x86(double x);
|
||||
|
||||
/*! Fast implementation of exp(x) for little endian CPUs
|
||||
*
|
||||
* This function implements an optimized version of exp(x) for little endian CPUs.
|
||||
* It calls the exp2_x86(x) function with a suitable prefactor to x to return exp(x).
|
||||
* The implementation makes assumptions about the layout of double
|
||||
* precision floating point numbers in memory and thus will only work on little
|
||||
* endian CPUs. If little endian cannot be safely detected, the result of
|
||||
* calling the exp(x) implementation in the standard math library will be returned.
|
||||
*
|
||||
* \param x argument
|
||||
* \return value of e^x as double precision number */
|
||||
|
||||
extern double fm_exp(double x);
|
||||
|
||||
// support function for scaled error function complement
|
||||
|
||||
extern double erfcx_y100(const double y100);
|
||||
|
||||
// fast 2**x function without argument checks for little endian CPUs
|
||||
extern double exp2_x86(double x);
|
||||
|
||||
// fast e**x function for little endian CPUs, falls back to libc on other platforms
|
||||
extern double fm_exp(double x);
|
||||
|
||||
// scaled error function complement exp(x*x)*erfc(x) for coul/long styles
|
||||
/*! Fast scaled error function complement exp(x*x)*erfc(x) for coul/long styles
|
||||
*
|
||||
* This is a portable fast implementation of exp(x*x)*erfc(x) that can be used
|
||||
* in coul/long pair styles as a replacement for the polynomial expansion that
|
||||
* is/was widely used. Unlike the polynomial expansion, that is only accurate
|
||||
* at the level of single precision floating point it provides full double precision
|
||||
* accuracy, but at comparable speed (unlike the erfc() implementation shipped
|
||||
* with GNU standard math library).
|
||||
*
|
||||
* \param x argument
|
||||
* \return value of e^(x*x)*erfc(x) */
|
||||
|
||||
static inline double my_erfcx(const double x)
|
||||
{
|
||||
@ -44,7 +84,15 @@ namespace MathSpecial {
|
||||
return 2.0 * exp(x * x) - erfcx_y100(400.0 / (4.0 - x));
|
||||
}
|
||||
|
||||
// exp(-x*x) for coul/long styles
|
||||
/*! Fast implementation of exp(-x*x) for little endian CPUs for coul/long styles
|
||||
*
|
||||
* This function implements an optimized version of exp(-x*x) based on exp2_x86()
|
||||
* for use with little endian CPUs. If little endian cannot be safely detected,
|
||||
* the result of calling the exp(-x*x) implementation in the standard math
|
||||
* library will be returned.
|
||||
*
|
||||
* \param x argument
|
||||
* \return value of e^(-x*x) as double precision number */
|
||||
|
||||
static inline double expmsq(double x)
|
||||
{
|
||||
@ -57,18 +105,34 @@ namespace MathSpecial {
|
||||
#endif
|
||||
}
|
||||
|
||||
// x**2, use instead of pow(x,2.0)
|
||||
/*! Fast inline version of pow(x, 2.0)
|
||||
*
|
||||
* \param x argument
|
||||
* \return x*x */
|
||||
|
||||
static inline double square(const double &x) { return x * x; }
|
||||
|
||||
// x**3, use instead of pow(x,3.0)
|
||||
/*! Fast inline version of pow(x, 3.0)
|
||||
*
|
||||
* \param x argument
|
||||
* \return x*x */
|
||||
|
||||
static inline double cube(const double &x) { return x * x * x; }
|
||||
|
||||
// return -1.0 for odd n, 1.0 for even n, like pow(-1.0,n)
|
||||
/* Fast inline version of pow(-1.0, n)
|
||||
*
|
||||
* \param n argument (integer)
|
||||
* \return -1 if n is odd, 1.0 if n is even */
|
||||
|
||||
static inline double powsign(const int n) { return (n & 1) ? -1.0 : 1.0; }
|
||||
|
||||
// optimized version of pow(x,n) with n being integer
|
||||
// up to 10x faster than pow(x,y)
|
||||
/* Fast inline version of pow(x,n) for integer n
|
||||
*
|
||||
* This is a version of pow(x,n) optimized for n being integer.
|
||||
* Speedups of up to 10x faster than pow(x,y) have been measured.
|
||||
*
|
||||
* \param n argument (integer)
|
||||
* \return value of x^n */
|
||||
|
||||
static inline double powint(const double &x, const int n)
|
||||
{
|
||||
@ -84,7 +148,12 @@ namespace MathSpecial {
|
||||
return (n > 0) ? yy : 1.0 / yy;
|
||||
}
|
||||
|
||||
// optimized version of (sin(x)/x)**n with n being a _positive_ integer
|
||||
/* Fast inline version of (sin(x)/x)^n as used by PPPM kspace styles
|
||||
*
|
||||
* This is an optimized function to compute (sin(x)/x)^n as frequently used by PPPM.
|
||||
*
|
||||
* \param n argument (integer). Expected to be positive.
|
||||
* \return value of (sin(x)/x)^n */
|
||||
|
||||
static inline double powsinxx(const double &x, int n)
|
||||
{
|
||||
|
||||
95
unittest/force-styles/tests/atomic-pair-smatb.yaml
Normal file
95
unittest/force-styles/tests/atomic-pair-smatb.yaml
Normal file
@ -0,0 +1,95 @@
|
||||
---
|
||||
lammps_version: 24 Mar 2022
|
||||
date_generated: Wed Apr 27 17:35:13 2022
|
||||
epsilon: 6e-12
|
||||
skip_tests: single
|
||||
prerequisites: ! |
|
||||
pair smatb
|
||||
pre_commands: ! |
|
||||
variable units index metal
|
||||
variable newton_pair delete
|
||||
variable newton_pair index on
|
||||
post_commands: ! ""
|
||||
input_file: in.metal
|
||||
pair_style: smatb
|
||||
pair_coeff: ! |
|
||||
1 1 2.88 10.35 4.178 0.210 1.818 4.07293506 4.9883063257983666
|
||||
1 2 2.725 10.70 2.805 0.0977 1.2275 4.08707719 4.4340500673763259
|
||||
2 2 2.56 10.55 2.43 0.0894 1.2799 3.62038672 4.4340500673763259
|
||||
extract: ! ""
|
||||
natoms: 32
|
||||
init_vdwl: -60.168389119061764
|
||||
init_coul: 0
|
||||
init_stress: ! |2-
|
||||
3.0379713999046641e+02 2.8481689618050700e+02 2.7487901025801546e+02 1.2210883607368261e+01 -4.6310157292178644e+00 4.6132589248268313e-01
|
||||
init_forces: ! |2
|
||||
1 1.7537039354439259e+00 7.0360956531760914e+00 -8.4184005958845576e-01
|
||||
2 -9.6588965012743466e-01 -4.2968327220274549e+00 9.9999262128352517e-01
|
||||
3 -2.2460353121901719e+00 1.0242304966158118e+01 -1.8443560888714017e+00
|
||||
4 9.9448733303045811e-01 7.5230397435187024e-01 -6.0766236587933242e-01
|
||||
5 3.2183954634823486e+00 1.5733656263362944e+01 4.7039945398761146e-01
|
||||
6 2.8052970436237228e+00 4.8969292026494609e+00 2.9489788602236294e-01
|
||||
7 -5.7345085273481313e+00 8.6530112130150911e+00 7.7447706601282529e-01
|
||||
8 -2.7028241379012670e+00 -1.2472144397235256e+00 3.5063865351057539e+00
|
||||
9 -2.2386799966388922e+00 -5.1178927074297116e+00 -3.6574951500303547e+00
|
||||
10 -4.0842175514437216e+00 -9.2805347046989155e+00 -9.5216421574104011e+00
|
||||
11 -3.0158013348581383e+00 -9.8825164063184836e+00 4.7066807600425307e+00
|
||||
12 2.9355737505075075e-01 -9.1277559819075993e+00 1.7503554943451509e+00
|
||||
13 6.5442807463873454e-01 3.5771666022763327e-01 -2.9268279206132601e+00
|
||||
14 2.9546102292027019e+00 -2.1076657421595297e+00 2.4027353745102911e+00
|
||||
15 -1.4362459620281001e+00 -1.4469338088460937e-01 1.2638040704141933e+00
|
||||
16 1.1853600123947110e+01 -8.2217359454928722e+00 3.5602820971226925e+00
|
||||
17 2.9760114434025717e+00 9.1510881878371890e+00 2.6527712778949613e+00
|
||||
18 -3.8448816734858200e+00 -3.8596834411195530e-01 -1.5363106241864222e+00
|
||||
19 -5.4287609604186988e+00 8.3639132891808646e-02 1.2597633537120057e+00
|
||||
20 1.8993344143373079e+00 1.7539397493690578e+00 -2.3674883662900768e+00
|
||||
21 9.3202877569111724e+00 1.0161906623748195e+01 2.5117245084501487e+00
|
||||
22 -5.4286006790341602e-02 -4.1235834232008373e-01 -1.6165289278166828e-01
|
||||
23 5.1618239402933046e+00 7.8084801332958875e+00 -7.8617666396584083e+00
|
||||
24 2.1573958095505019e+00 3.3064758348776766e+00 1.0356666170852131e+00
|
||||
25 2.7317865068673508e-01 -6.7983594715200391e-01 -8.4962145425034485e-01
|
||||
26 -6.1973411118185515e+00 -9.9363067654978252e+00 1.1125063212404200e+01
|
||||
27 8.8836361676639608e-01 -2.5101152574520498e+00 -1.5693011315761736e+00
|
||||
28 -1.5415779635281726e+00 3.0301797542504927e-01 1.5248141023284689e+00
|
||||
29 2.7349816106722007e+00 8.8545204263186583e-01 -8.5526109552538948e-02
|
||||
30 -1.0720483420459732e+00 -4.4498068532010109e+00 -2.2225391974890889e+00
|
||||
31 1.1773042862086689e+00 -3.7757672138358065e+00 2.8670718827673392e-01
|
||||
32 -1.0553662576625207e+01 -9.5490168588044995e+00 -4.0724914608207419e+00
|
||||
run_vdwl: -60.20669005164827
|
||||
run_coul: 0
|
||||
run_stress: ! |2-
|
||||
3.0366990231859160e+02 2.8472030171897950e+02 2.7473728347285567e+02 1.2172424459197687e+01 -4.6332954461814584e+00 4.7608342060898434e-01
|
||||
run_forces: ! |2
|
||||
1 1.7287621761096983e+00 7.0355573735520842e+00 -8.4682174175985714e-01
|
||||
2 -9.6697895447504500e-01 -4.2958415607798441e+00 1.0015306640771833e+00
|
||||
3 -2.2449153785930140e+00 1.0220034215661133e+01 -1.8504820220633480e+00
|
||||
4 9.9601791340276336e-01 7.5369431710262291e-01 -6.0681572641646842e-01
|
||||
5 3.2060009999484147e+00 1.5701015711784372e+01 4.8372081899056063e-01
|
||||
6 2.8080670120413069e+00 4.8912991510058559e+00 2.8963381062351951e-01
|
||||
7 -5.7324770842913582e+00 8.6591358821788482e+00 7.6431887086981398e-01
|
||||
8 -2.7059540524354420e+00 -1.2467200304482609e+00 3.5070033937113965e+00
|
||||
9 -2.2338690489351816e+00 -5.1254178402905834e+00 -3.6627325643998292e+00
|
||||
10 -4.0440304555481070e+00 -9.2663471307481604e+00 -9.4950789175699022e+00
|
||||
11 -3.0095603324750355e+00 -9.8809272965546722e+00 4.6968379350949254e+00
|
||||
12 2.9955821111103709e-01 -9.1186689644052663e+00 1.7487225514885398e+00
|
||||
13 6.4891903429679598e-01 3.5328774712317623e-01 -2.9200027226328809e+00
|
||||
14 2.9573134095573934e+00 -2.0910918248790211e+00 2.3937660891560109e+00
|
||||
15 -1.4362727166791407e+00 -1.4487584341495263e-01 1.2659041092021559e+00
|
||||
16 1.1811093106525520e+01 -8.2096829056411114e+00 3.5467098338575100e+00
|
||||
17 2.9812217984029723e+00 9.1459474011872697e+00 2.6544874139680337e+00
|
||||
18 -3.8455925628350474e+00 -3.8293266140015725e-01 -1.5378864958810305e+00
|
||||
19 -5.4246332382008848e+00 8.2734848602692174e-02 1.2542661008733695e+00
|
||||
20 1.8971229950794164e+00 1.7555326782428182e+00 -2.3672155825569949e+00
|
||||
21 9.3028027186473548e+00 1.0133810518512346e+01 2.5079668062515421e+00
|
||||
22 -5.2108622808623904e-02 -4.0963871892230036e-01 -1.5978127490210359e-01
|
||||
23 5.1748427747828964e+00 7.8093248331208418e+00 -7.8361064692451841e+00
|
||||
24 2.1561221337678749e+00 3.3060392424596703e+00 1.0375590296124864e+00
|
||||
25 2.7439938289817345e-01 -6.7913212538661649e-01 -8.4934088300559951e-01
|
||||
26 -6.1703634942784520e+00 -9.9078856414327738e+00 1.1113100533969693e+01
|
||||
27 8.8899668170198953e-01 -2.5084240247927481e+00 -1.5752281408111217e+00
|
||||
28 -1.5419740545035272e+00 3.0574247513776465e-01 1.5244579333305823e+00
|
||||
29 2.7318838331391233e+00 8.8556581077732033e-01 -8.1366934099631305e-02
|
||||
30 -1.0707952569409716e+00 -4.4481845742260617e+00 -2.2189658111567914e+00
|
||||
31 1.1734335189797629e+00 -3.7753076875705340e+00 2.8648052295520054e-01
|
||||
32 -1.0557032447392665e+01 -9.5476433755557508e+00 -4.0686411315317814e+00
|
||||
...
|
||||
93
unittest/force-styles/tests/atomic-pair-smatb_same.yaml
Normal file
93
unittest/force-styles/tests/atomic-pair-smatb_same.yaml
Normal file
@ -0,0 +1,93 @@
|
||||
---
|
||||
lammps_version: 24 Mar 2022
|
||||
date_generated: Wed Apr 27 17:51:25 2022
|
||||
epsilon: 6e-12
|
||||
skip_tests: single
|
||||
prerequisites: ! |
|
||||
pair smatb
|
||||
pre_commands: ! |
|
||||
variable units index metal
|
||||
variable newton_pair delete
|
||||
variable newton_pair index on
|
||||
post_commands: ! ""
|
||||
input_file: in.metal
|
||||
pair_style: smatb
|
||||
pair_coeff: ! |
|
||||
* * 2.88 10.35 4.178 0.210 1.818 4.07293506 4.9883063257983666
|
||||
extract: ! ""
|
||||
natoms: 32
|
||||
init_vdwl: 15.546009002462199
|
||||
init_coul: 0
|
||||
init_stress: ! |2-
|
||||
7.0981045919895291e+02 6.9464048009855617e+02 6.8185854046738905e+02 1.8940099448628423e+01 -2.3190641785495831e+00 -7.6126579722972734e+00
|
||||
init_forces: ! |2
|
||||
1 1.8383788817685609e+00 7.3043414500016803e+00 1.2928059118046571e+00
|
||||
2 -2.6848648395616506e+00 -7.8218002510265290e+00 5.1835989139783809e+00
|
||||
3 -4.1262133070389613e+00 2.0356333849891929e+01 -5.0300134853162675e+00
|
||||
4 2.1640213680130582e+00 -8.2080827254125310e-01 -5.7189855300172958e+00
|
||||
5 5.1336080958834502e+00 1.4999943174537506e+01 4.1898025714112999e+00
|
||||
6 4.5017623545159724e+00 3.6176208409156039e+00 -4.4379897612576352e-01
|
||||
7 -6.2917785937694219e+00 9.6471529013643753e+00 -1.0169471822201503e+00
|
||||
8 -6.9079266006711242e+00 -6.2411913330296631e+00 4.0631933657348354e+00
|
||||
9 1.4448974765969274e+00 -6.3335992210787921e+00 -2.7877666693063965e+00
|
||||
10 -3.2369455571053383e+00 -1.4726480521388170e+01 -1.2343244613879385e+01
|
||||
11 -4.4279873426372749e+00 -5.8875813372324703e+00 4.2645243184789097e+00
|
||||
12 2.7168432086644443e+00 -9.2808529346155240e+00 -4.2510938219210220e-01
|
||||
13 -2.0372275262801081e+00 2.2026130441803748e+00 -4.7893800758259584e+00
|
||||
14 6.1358565129828193e+00 -2.4215787035807863e+00 7.4237482521334002e+00
|
||||
15 -3.2151583983209826e+00 2.8722155568519296e+00 -3.1022228268650602e+00
|
||||
16 1.1834167029249446e+01 -9.9960409045212177e+00 4.0046914221724927e+00
|
||||
17 4.4438667082387253e+00 1.4015434663357324e+01 1.1980157677253445e-01
|
||||
18 -1.5049446792950388e+01 -2.9866974100159291e+00 -7.3487669643132998e+00
|
||||
19 -1.5962776779061105e+01 -7.7159633670829013e+00 4.0578908190472625e+00
|
||||
20 2.6368639403789449e+00 2.1948034299735144e+00 -3.2117143706849434e+00
|
||||
21 1.6938751336137905e+01 5.3405439576559601e+00 3.9965661174944200e-01
|
||||
22 4.6915262682186748e-01 -8.7314686216914801e+00 -1.2388516494108810e+00
|
||||
23 4.7426470160406025e+00 1.2927761843820045e+01 -8.4044784783918658e+00
|
||||
24 1.2732138070191686e+01 9.8600435340252197e+00 8.6676713483852375e+00
|
||||
25 7.4659209593593703e+00 1.1048037573717906e-01 -5.0287486768790597e+00
|
||||
26 -5.0656394516203669e+00 -1.5673717710206070e+01 1.3291597641889949e+01
|
||||
27 4.4816496229054108e+00 -4.8760375214009000e-01 3.1769655817027243e-01
|
||||
28 1.7501136457128652e+00 5.5544282266261300e+00 7.7052630849006061e+00
|
||||
29 4.4375276260835363e+00 1.0588320818463746e+01 -5.0996447319488158e-01
|
||||
30 -4.6722349677858155e+00 -3.1632380030448481e+00 -8.9559874574015321e+00
|
||||
31 -2.1137799706905263e+00 -1.2576277946084598e+01 7.8183097013203859e+00
|
||||
32 -2.0076186352052531e+01 -6.7271373781221957e+00 -2.4442712859248417e+00
|
||||
run_vdwl: 15.467597736353799
|
||||
run_coul: 0
|
||||
run_stress: ! |2-
|
||||
7.0958747804689210e+02 6.9441827563947470e+02 6.8163127749154512e+02 1.8878502566994296e+01 -2.3370443631780007e+00 -7.6034095912045760e+00
|
||||
run_forces: ! |2
|
||||
1 1.8060069687912315e+00 7.2937921411443272e+00 1.2874043790398257e+00
|
||||
2 -2.6860686380065211e+00 -7.8171831729036949e+00 5.1804211817416146e+00
|
||||
3 -4.1171784798928526e+00 2.0287394801872782e+01 -5.0380109293520263e+00
|
||||
4 2.1656515555309701e+00 -8.1400307560916696e-01 -5.7145340820348807e+00
|
||||
5 5.1215865715331210e+00 1.4962842274862354e+01 4.1990209437793720e+00
|
||||
6 4.5053950543110819e+00 3.6131448405817745e+00 -4.5093219067517526e-01
|
||||
7 -6.2879800842830242e+00 9.6521438182158885e+00 -1.0299290710899491e+00
|
||||
8 -6.9178598166543104e+00 -6.2386160865726810e+00 4.0623272209295660e+00
|
||||
9 1.4558477052948295e+00 -6.3449931159549564e+00 -2.7980116422532566e+00
|
||||
10 -3.1947087252955644e+00 -1.4694132852113814e+01 -1.2296068939837111e+01
|
||||
11 -4.4213006161890327e+00 -5.8917488565993494e+00 4.2536421369191544e+00
|
||||
12 2.7297061846000523e+00 -9.2628857408236485e+00 -4.2352406239391233e-01
|
||||
13 -2.0463406900814625e+00 2.1917055360874724e+00 -4.7773710542900174e+00
|
||||
14 6.1383962160687062e+00 -2.3802746888087309e+00 7.3930657535424977e+00
|
||||
15 -3.2106271078248252e+00 2.8691911150262972e+00 -3.0935315047336651e+00
|
||||
16 1.1775118023237834e+01 -9.9744044265688689e+00 3.9903927678211364e+00
|
||||
17 4.4470872747424268e+00 1.3995945810173936e+01 1.2365235440776301e-01
|
||||
18 -1.5026673304996480e+01 -2.9750422082331016e+00 -7.3424362144564483e+00
|
||||
19 -1.5930045931183475e+01 -7.7015474120118768e+00 4.0406518181177002e+00
|
||||
20 2.6298049917805058e+00 2.2000986429230047e+00 -3.2110928815587529e+00
|
||||
21 1.6909713615092866e+01 5.3101658559139251e+00 4.0868602173987068e-01
|
||||
22 4.7983382632912780e-01 -8.7146552778884860e+00 -1.2319261458206390e+00
|
||||
23 4.7543321502399483e+00 1.2910146662851659e+01 -8.3714393526052007e+00
|
||||
24 1.2703010580857182e+01 9.8446813695739301e+00 8.6611807480415717e+00
|
||||
25 7.4606294163504421e+00 1.1676144511890918e-01 -5.0227835859998491e+00
|
||||
26 -5.0389376565333173e+00 -1.5622579837196479e+01 1.3265181089097052e+01
|
||||
27 4.4802107201737105e+00 -4.8768004812534205e-01 3.0515995799100715e-01
|
||||
28 1.7426613249450380e+00 5.5559456274721297e+00 7.6944148346751184e+00
|
||||
29 4.4190985096740434e+00 1.0572340858974512e+01 -4.9630774662960464e-01
|
||||
30 -4.6643835948427661e+00 -3.1602285684767137e+00 -8.9347962499921074e+00
|
||||
31 -2.1238163435419626e+00 -1.2568441864236553e+01 7.8082109733945497e+00
|
||||
32 -2.0058169700227520e+01 -6.7278835686694558e+00 -2.4407165275151792e+00
|
||||
...
|
||||
93
unittest/force-styles/tests/atomic-pair-smatb_single.yaml
Normal file
93
unittest/force-styles/tests/atomic-pair-smatb_single.yaml
Normal file
@ -0,0 +1,93 @@
|
||||
---
|
||||
lammps_version: 24 Mar 2022
|
||||
date_generated: Wed Apr 27 17:43:01 2022
|
||||
epsilon: 6e-12
|
||||
skip_tests: single
|
||||
prerequisites: ! |
|
||||
pair smatb/single
|
||||
pre_commands: ! |
|
||||
variable units index metal
|
||||
variable newton_pair delete
|
||||
variable newton_pair index on
|
||||
post_commands: ! ""
|
||||
input_file: in.metal
|
||||
pair_style: smatb/single
|
||||
pair_coeff: ! |
|
||||
* * 2.88 10.35 4.178 0.210 1.818 4.07293506 4.9883063257983666
|
||||
extract: ! ""
|
||||
natoms: 32
|
||||
init_vdwl: 15.546009002462199
|
||||
init_coul: 0
|
||||
init_stress: ! |2-
|
||||
7.0981045919895291e+02 6.9464048009855617e+02 6.8185854046738905e+02 1.8940099448628423e+01 -2.3190641785495831e+00 -7.6126579722972734e+00
|
||||
init_forces: ! |2
|
||||
1 1.8383788817685609e+00 7.3043414500016803e+00 1.2928059118046571e+00
|
||||
2 -2.6848648395616506e+00 -7.8218002510265290e+00 5.1835989139783809e+00
|
||||
3 -4.1262133070389613e+00 2.0356333849891929e+01 -5.0300134853162675e+00
|
||||
4 2.1640213680130582e+00 -8.2080827254125310e-01 -5.7189855300172958e+00
|
||||
5 5.1336080958834502e+00 1.4999943174537506e+01 4.1898025714112999e+00
|
||||
6 4.5017623545159724e+00 3.6176208409156039e+00 -4.4379897612576352e-01
|
||||
7 -6.2917785937694219e+00 9.6471529013643753e+00 -1.0169471822201503e+00
|
||||
8 -6.9079266006711242e+00 -6.2411913330296631e+00 4.0631933657348354e+00
|
||||
9 1.4448974765969274e+00 -6.3335992210787921e+00 -2.7877666693063965e+00
|
||||
10 -3.2369455571053383e+00 -1.4726480521388170e+01 -1.2343244613879385e+01
|
||||
11 -4.4279873426372749e+00 -5.8875813372324703e+00 4.2645243184789097e+00
|
||||
12 2.7168432086644443e+00 -9.2808529346155240e+00 -4.2510938219210220e-01
|
||||
13 -2.0372275262801081e+00 2.2026130441803744e+00 -4.7893800758259584e+00
|
||||
14 6.1358565129828193e+00 -2.4215787035807863e+00 7.4237482521334002e+00
|
||||
15 -3.2151583983209826e+00 2.8722155568519296e+00 -3.1022228268650602e+00
|
||||
16 1.1834167029249446e+01 -9.9960409045212177e+00 4.0046914221724927e+00
|
||||
17 4.4438667082387253e+00 1.4015434663357324e+01 1.1980157677253445e-01
|
||||
18 -1.5049446792950388e+01 -2.9866974100159291e+00 -7.3487669643132998e+00
|
||||
19 -1.5962776779061105e+01 -7.7159633670829013e+00 4.0578908190472625e+00
|
||||
20 2.6368639403789449e+00 2.1948034299735144e+00 -3.2117143706849434e+00
|
||||
21 1.6938751336137905e+01 5.3405439576559601e+00 3.9965661174944195e-01
|
||||
22 4.6915262682186748e-01 -8.7314686216914801e+00 -1.2388516494108810e+00
|
||||
23 4.7426470160406025e+00 1.2927761843820045e+01 -8.4044784783918658e+00
|
||||
24 1.2732138070191686e+01 9.8600435340252197e+00 8.6676713483852375e+00
|
||||
25 7.4659209593593703e+00 1.1048037573717906e-01 -5.0287486768790597e+00
|
||||
26 -5.0656394516203669e+00 -1.5673717710206070e+01 1.3291597641889949e+01
|
||||
27 4.4816496229054108e+00 -4.8760375214009000e-01 3.1769655817027243e-01
|
||||
28 1.7501136457128652e+00 5.5544282266261300e+00 7.7052630849006061e+00
|
||||
29 4.4375276260835363e+00 1.0588320818463746e+01 -5.0996447319488158e-01
|
||||
30 -4.6722349677858155e+00 -3.1632380030448481e+00 -8.9559874574015321e+00
|
||||
31 -2.1137799706905263e+00 -1.2576277946084598e+01 7.8183097013203859e+00
|
||||
32 -2.0076186352052531e+01 -6.7271373781221957e+00 -2.4442712859248417e+00
|
||||
run_vdwl: 15.467597736353799
|
||||
run_coul: 0
|
||||
run_stress: ! |2-
|
||||
7.0958747804689210e+02 6.9441827563947470e+02 6.8163127749154512e+02 1.8878502566994296e+01 -2.3370443631780007e+00 -7.6034095912045760e+00
|
||||
run_forces: ! |2
|
||||
1 1.8060069687912315e+00 7.2937921411443272e+00 1.2874043790398257e+00
|
||||
2 -2.6860686380065211e+00 -7.8171831729036949e+00 5.1804211817416146e+00
|
||||
3 -4.1171784798928526e+00 2.0287394801872782e+01 -5.0380109293520263e+00
|
||||
4 2.1656515555309701e+00 -8.1400307560916696e-01 -5.7145340820348807e+00
|
||||
5 5.1215865715331210e+00 1.4962842274862354e+01 4.1990209437793720e+00
|
||||
6 4.5053950543110819e+00 3.6131448405817745e+00 -4.5093219067517526e-01
|
||||
7 -6.2879800842830242e+00 9.6521438182158885e+00 -1.0299290710899491e+00
|
||||
8 -6.9178598166543104e+00 -6.2386160865726810e+00 4.0623272209295660e+00
|
||||
9 1.4558477052948295e+00 -6.3449931159549564e+00 -2.7980116422532566e+00
|
||||
10 -3.1947087252955644e+00 -1.4694132852113814e+01 -1.2296068939837111e+01
|
||||
11 -4.4213006161890327e+00 -5.8917488565993494e+00 4.2536421369191544e+00
|
||||
12 2.7297061846000523e+00 -9.2628857408236485e+00 -4.2352406239391233e-01
|
||||
13 -2.0463406900814625e+00 2.1917055360874724e+00 -4.7773710542900174e+00
|
||||
14 6.1383962160687062e+00 -2.3802746888087309e+00 7.3930657535424977e+00
|
||||
15 -3.2106271078248252e+00 2.8691911150262972e+00 -3.0935315047336651e+00
|
||||
16 1.1775118023237834e+01 -9.9744044265688672e+00 3.9903927678211364e+00
|
||||
17 4.4470872747424268e+00 1.3995945810173936e+01 1.2365235440776301e-01
|
||||
18 -1.5026673304996480e+01 -2.9750422082331016e+00 -7.3424362144564483e+00
|
||||
19 -1.5930045931183475e+01 -7.7015474120118768e+00 4.0406518181177002e+00
|
||||
20 2.6298049917805058e+00 2.2000986429230047e+00 -3.2110928815587529e+00
|
||||
21 1.6909713615092866e+01 5.3101658559139251e+00 4.0868602173987068e-01
|
||||
22 4.7983382632912785e-01 -8.7146552778884860e+00 -1.2319261458206390e+00
|
||||
23 4.7543321502399483e+00 1.2910146662851659e+01 -8.3714393526052007e+00
|
||||
24 1.2703010580857182e+01 9.8446813695739301e+00 8.6611807480415717e+00
|
||||
25 7.4606294163504421e+00 1.1676144511890918e-01 -5.0227835859998500e+00
|
||||
26 -5.0389376565333173e+00 -1.5622579837196479e+01 1.3265181089097052e+01
|
||||
27 4.4802107201737105e+00 -4.8768004812534205e-01 3.0515995799100759e-01
|
||||
28 1.7426613249450380e+00 5.5559456274721297e+00 7.6944148346751184e+00
|
||||
29 4.4190985096740434e+00 1.0572340858974512e+01 -4.9630774662960464e-01
|
||||
30 -4.6643835948427661e+00 -3.1602285684767137e+00 -8.9347962499921074e+00
|
||||
31 -2.1238163435419626e+00 -1.2568441864236553e+01 7.8082109733945497e+00
|
||||
32 -2.0058169700227520e+01 -6.7278835686694558e+00 -2.4407165275151792e+00
|
||||
...
|
||||
Reference in New Issue
Block a user