Merge pull request #4110 from uf3/ml-uf3
Implementation of pair_style uf3 and uf3/kk
This commit is contained in:
Axel Kohlmeyer
1
.github/CODEOWNERS
vendored
1
.github/CODEOWNERS
vendored
@ -38,6 +38,7 @@ src/ML-HDNNP/* @singraber
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src/ML-IAP/* @athomps
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src/ML-IAP/* @athomps
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src/ML-PACE/* @yury-lysogorskiy
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src/ML-PACE/* @yury-lysogorskiy
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src/ML-POD/* @exapde
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src/ML-POD/* @exapde
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src/ML-UF3/* @monk-04
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src/MOFFF/* @hheenen
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src/MOFFF/* @hheenen
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src/MOLFILE/* @akohlmey
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src/MOLFILE/* @akohlmey
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src/NETCDF/* @pastewka
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src/NETCDF/* @pastewka
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@ -285,6 +285,7 @@ set(STANDARD_PACKAGES
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ML-RANN
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ML-RANN
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ML-SNAP
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ML-SNAP
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ML-POD
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ML-POD
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ML-UF3
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MOFFF
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MOFFF
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MOLECULE
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MOLECULE
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MOLFILE
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MOLFILE
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@ -60,6 +60,7 @@ set(ALL_PACKAGES
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ML-QUIP
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ML-QUIP
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ML-RANN
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ML-RANN
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ML-SNAP
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ML-SNAP
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ML-UF3
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MOFFF
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MOFFF
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MOLECULE
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MOLECULE
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MOLFILE
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MOLFILE
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@ -62,6 +62,7 @@ set(ALL_PACKAGES
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ML-QUIP
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ML-QUIP
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ML-RANN
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ML-RANN
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ML-SNAP
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ML-SNAP
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ML-UF3
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MOFFF
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MOFFF
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MOLECULE
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MOLECULE
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MOLFILE
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MOLFILE
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@ -50,6 +50,7 @@ set(WIN_PACKAGES
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ML-POD
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ML-POD
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ML-RANN
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ML-RANN
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ML-SNAP
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ML-SNAP
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ML-UF3
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MOFFF
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MOFFF
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MOLECULE
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MOLECULE
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MOLFILE
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MOLFILE
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@ -45,6 +45,7 @@ set(ALL_PACKAGES
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ML-IAP
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ML-IAP
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ML-POD
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ML-POD
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ML-SNAP
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ML-SNAP
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ML-UF3
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MOFFF
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MOFFF
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MOLECULE
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MOLECULE
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OPENMP
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OPENMP
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@ -42,6 +42,7 @@ set(WIN_PACKAGES
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ML-IAP
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ML-IAP
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ML-POD
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ML-POD
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ML-SNAP
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ML-SNAP
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ML-UF3
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MOFFF
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MOFFF
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MOLECULE
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MOLECULE
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MOLFILE
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MOLFILE
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@ -303,6 +303,7 @@ OPT.
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* :doc:`tip4p/long/soft (o) <pair_fep_soft>`
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* :doc:`tip4p/long/soft (o) <pair_fep_soft>`
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* :doc:`tri/lj <pair_tri_lj>`
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* :doc:`tri/lj <pair_tri_lj>`
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* :doc:`ufm (got) <pair_ufm>`
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* :doc:`ufm (got) <pair_ufm>`
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* :doc:`uf3 (k) <pair_uf3>`
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* :doc:`vashishta (gko) <pair_vashishta>`
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* :doc:`vashishta (gko) <pair_vashishta>`
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* :doc:`vashishta/table (o) <pair_vashishta>`
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* :doc:`vashishta/table (o) <pair_vashishta>`
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* :doc:`wf/cut <pair_wf_cut>`
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* :doc:`wf/cut <pair_wf_cut>`
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@ -84,6 +84,7 @@ page gives those details.
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* :ref:`ML-QUIP <PKG-ML-QUIP>`
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* :ref:`ML-QUIP <PKG-ML-QUIP>`
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* :ref:`ML-RANN <PKG-ML-RANN>`
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* :ref:`ML-RANN <PKG-ML-RANN>`
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* :ref:`ML-SNAP <PKG-ML-SNAP>`
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* :ref:`ML-SNAP <PKG-ML-SNAP>`
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* :ref:`ML-UF3 <PKG-ML-UF3>`
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* :ref:`MOFFF <PKG-MOFFF>`
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* :ref:`MOFFF <PKG-MOFFF>`
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* :ref:`MOLECULE <PKG-MOLECULE>`
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* :ref:`MOLECULE <PKG-MOLECULE>`
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* :ref:`MOLFILE <PKG-MOLFILE>`
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* :ref:`MOLFILE <PKG-MOLFILE>`
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@ -1925,6 +1926,31 @@ computes which analyze attributes of the potential.
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----------
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----------
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.. _PKG-ML-UF3:
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ML-UF3 package
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--------------
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**Contents:**
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A pair style for the ultra-fast force field potentials (UF3). UF3 is a
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methodology for deriving a highly accurate classical potential which is
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fast to evaluate and is fitted to a large archives of quantum mechanical
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(DFT) data. The use of b-spline basis set in UF3 enables the rapid
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evaluation of 2-body and 3-body interactions.
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**Authors:** Ajinkya C Hire (University of Florida),
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Hendrik Krass (University of Constance),
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Matthias Rupp (Luxembourg Institute of Science and Technology),
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Richard Hennig (University of Florida)
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**Supporting info:**
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* src/ML-UF3: filenames -> commands
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* :doc:`pair_style uf3 <pair_uf3>`
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* examples/uf3
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* https://github.com/uf3/uf3
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.. _PKG-MOFFF:
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.. _PKG-MOFFF:
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MOFFF package
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MOFFF package
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@ -318,6 +318,11 @@ whether an extra library is needed to build and use the package:
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- :doc:`pair_style snap <pair_snap>`
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- :doc:`pair_style snap <pair_snap>`
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- snap
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- snap
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- no
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- no
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* - :ref:`ML-UF3 <PKG-ML-UF3>`
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- quantum-fitted ultra fast potentials
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- :doc:`pair_style uf3 <pair_uf3>`
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- PACKAGES/uf3
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- no
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* - :ref:`MOFFF <PKG-MOFFF>`
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* - :ref:`MOFFF <PKG-MOFFF>`
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- styles for `MOF-FF <MOFplus_>`_ force field
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- styles for `MOF-FF <MOFplus_>`_ force field
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- :doc:`pair_style buck6d/coul/gauss <pair_buck6d_coul_gauss>`
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- :doc:`pair_style buck6d/coul/gauss <pair_buck6d_coul_gauss>`
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@ -383,6 +383,7 @@ accelerated styles exist.
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* :doc:`tracker <pair_tracker>` - monitor information about pairwise interactions
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* :doc:`tracker <pair_tracker>` - monitor information about pairwise interactions
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* :doc:`tri/lj <pair_tri_lj>` - LJ potential between triangles
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* :doc:`tri/lj <pair_tri_lj>` - LJ potential between triangles
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* :doc:`ufm <pair_ufm>` -
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* :doc:`ufm <pair_ufm>` -
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* :doc:`uf3 <pair_uf3>` - UF3 machine-learning potential
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* :doc:`vashishta <pair_vashishta>` - Vashishta 2-body and 3-body potential
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* :doc:`vashishta <pair_vashishta>` - Vashishta 2-body and 3-body potential
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* :doc:`vashishta/table <pair_vashishta>` -
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* :doc:`vashishta/table <pair_vashishta>` -
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* :doc:`wf/cut <pair_wf_cut>` - Wang-Frenkel Potential for short-ranged interactions
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* :doc:`wf/cut <pair_wf_cut>` - Wang-Frenkel Potential for short-ranged interactions
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213
doc/src/pair_uf3.rst
Normal file
213
doc/src/pair_uf3.rst
Normal file
@ -0,0 +1,213 @@
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.. index:: pair_style uf3
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.. index:: pair_style uf3/kk
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pair_style uf3 command
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======================
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Accelerator Variants: *uf3/kk*
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Syntax
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""""""
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.. code-block:: LAMMPS
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pair_style style BodyFlag
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* style = *uf3* or *uf3/kk*
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.. parsed-literal::
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BodyFlag = Indicates whether to calculate only 2-body or 2 and 3-body interactions. Possible values: 2 or 3
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Examples
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""""""""
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.. code-block:: LAMMPS
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pair_style uf3 3
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pair_coeff * * Nb.uf3 Nb
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pair_style uf3 2
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pair_coeff * * NbSn.uf3 Nb Sn
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pair_style uf3 3
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pair_coeff * * NbSn.uf3 Nb Sn
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Description
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"""""""""""
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.. versionadded:: TBD
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The *uf3* style computes the :ref:`Ultra-Fast Force Fields (UF3)
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<Xie23>` potential, a machine-learning interatomic potential. In UF3,
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the total energy of the system is defined via two- and three-body
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interactions:
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.. math::
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E & = \sum_{i,j} V_2(r_{ij}) + \sum_{i,j,k} V_3 (r_{ij},r_{ik},r_{jk}) \\
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V_2(r_{ij}) & = \sum_{n=0}^N c_n B_n(r_{ij}) \\
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V_3 (r_{ij},r_{ik},r_{jk}) & = \sum_{l=0}^{N_l} \sum_{m=0}^{N_m} \sum_{n=0}^{N_n} c_{l,m,n} B_l(r_{ij}) B_m(r_{ik}) B_n(r_{jk})
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where :math:`V_2(r_{ij})` and :math:`V_3 (r_{ij},r_{ik},r_{jk})` are the
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two- and three-body interactions, respectively. For the two-body the
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summation is over all neighbors J and for the three-body the summation
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is over all neighbors J and K of atom I within a cutoff distance
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determined from the potential files. :math:`B_n(r_{ij})` are the cubic
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b-spline basis, :math:`c_n` and :math:`c_{l,m,n}` are the machine-learned
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interaction parameters and :math:`N`, :math:`N_l`, :math:`N_m`, and
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:math:`N_n` denote the number of basis functions per spline or tensor
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spline dimension.
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With *uf3* style only a single pair_coeff command is used to indicate the
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UF3 LAMMPS potential file containing all the two- and three-body interactions
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followed by N additional arguments specifying the mapping of UF3 elements to
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LAMMPS atom types, where N is the number of LAMMPS atom types:
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* UF3 LAMMPS potential file
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* N elements names = mapping of UF3 elements to atom types
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As an example, if a LAMMPS simulation contains 2 atom types (elements
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'A' and 'B'), the pair_coeff command will be:
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.. code-block:: LAMMPS
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pair_style uf3 3
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pair_coeff * * AB.uf3 A B
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The AB.uf3 file should contain all two-body (A-A, A-B, B-B) and three-body
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(A-A-A, A-A-B, A-B-B, B-A-A, B-A-B, B-B-B).
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If a value of "2" is specified in the :code:`pair_style uf3` command,
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only the two-body potentials are needed. For 3-body interaction the
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first atom type is the central atom. We recommend using the
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:code:`generate_uf3_lammps_pots.py` script (found `here
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<https://github.com/uf3/uf3/tree/develop/lammps_plugin/scripts>`_) for
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generating the UF3 LAMMPS potential file from the UF3 JSON potentials.
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----------
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UF3 LAMMPS potential file in the *potentials* directory of the LAMMPS
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distribution have a ".uf3" suffix. The interaction block in UF3 LAMMPS potential
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file should start with :code:`#UF3 POT` and end with :code:`#` characters.
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Following shows the format of a generic 2-body and 3-body potential block in
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UF3 LAMMPS potential file-
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.. code-block:: LAMMPS
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#UF3 POT UNITS: units DATE: POT_GEN_DATE AUTHOR: AUTHOR_NAME CITATION: CITE
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2B ELEMENT1 ELEMENT2 LEADING_TRIM TRAILING_TRIM
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Rij_CUTOFF NUM_OF_KNOTS
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BSPLINE_KNOTS
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NUM_OF_COEFF
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COEFF
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#
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#UF3 POT UNITS: units DATE: POT_GEN_DATE AUTHOR: AUTHOR_NAME CITATION: CITE
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3B ELEMENT1 ELEMENT2 ELEMENT3 LEADING_TRIM TRAILING_TRIM
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Rjk_CUTOFF Rik_CUTOFF Rij_CUTOFF NUM_OF_KNOTS_JK NUM_OF_KNOTS_IK NUM_OF_KNOTS_IJ
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BSPLINE_KNOTS_FOR_JK
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BSPLINE_KNOTS_FOR_IK
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BSPLINE_KNOTS_FOR_IJ
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SHAPE_OF_COEFF_MATRIX[I][J][K]
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COEFF_MATRIX[0][0][K]
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COEFF_MATRIX[0][1][K]
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COEFF_MATRIX[0][2][K]
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.
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.
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.
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COEFF_MATRIX[1][0][K]
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COEFF_MATRIX[1][1][K]
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COEFF_MATRIX[1][2][K]
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.
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.
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.
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#
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The second line indicates whether the block contains data for 2-body
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(:code:`2B`) or 3-body (:code:`3B`) interaction. This is followed by element
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combination interaction, :code:`LEADING_TRIM` and :code:`TRAILING_TRIM`
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number on the same line. The current implementation is only tested for
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:code:`LEADING_TRIM=0` and :code:`TRAILING_TRIM=3`.
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If other values are used LAMMPS is terminated after issuing an error message.
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The :code:`Rij_CUTOFF` sets the 2-body cutoff for the interaction described
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by the potential block. :code:`NUM_OF_KNOTS` is the number of knots
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(or the length of the knot vector) present on the very next line. The
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:code:`BSPLINE_KNOTS` line should contain all the knots in ascending order.
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:code:`NUM_OF_COEFF` is the number of coefficients in the :code:`COEFF` line.
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All the numbers in the BSPLINE_KNOTS and COEFF line should be space-separated.
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Similar to the 2-body potential block, the third line sets the cutoffs and
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length of the knots. The cutoff distance between atom-type I and J is
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:code:`Rij_CUTOFF`, atom-type I and K is :code:`Rik_CUTOFF` and between
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J and K is :code:`Rjk_CUTOFF`.
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.. note::
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The current implementation only works for UF3 potentials with cutoff
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distances for 3-body interactions that follows
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:code:`2Rij_CUTOFF=2Rik_CUTOFF=Rjk_CUTOFF` relation.
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The :code:`BSPLINE_KNOTS_FOR_JK`, :code:`BSPLINE_KNOTS_FOR_IK`, and
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:code:`BSPLINE_KNOTS_FOR_IJ` lines (note the order) contain the knots in
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increasing order for atoms J and K, I and K, and atoms I and J
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respectively. The number of knots is defined by the
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:code:`NUM_OF_KNOTS_*` characters in the previous line. The shape of
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the coefficient matrix is defined on the
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:code:`SHAPE_OF_COEFF_MATRIX[I][J][K]` line followed by the columns of
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the coefficient matrix, one per line, as shown above. For example, if
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the coefficient matrix has the shape of 8x8x13, then
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:code:`SHAPE_OF_COEFF_MATRIX[I][J][K]` will be :code:`8 8 13` followed
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by 64 (8x8) lines each containing 13 coefficients separated by space.
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|
----------
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.. include:: accel_styles.rst
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|
----------
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Mixing, shift, table, tail correction, restart, rRESPA info
|
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|
"""""""""""""""""""""""""""""""""""""""""""""""""""""""""""
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For atom type pairs I,J and I != J, where types I and J correspond to
|
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two different element types, mixing is performed by LAMMPS as described
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|
above from values in the potential file.
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This pair style does not support the :doc:`pair_modify <pair_modify>`
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shift, table, and tail options.
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This pair style does not write its information to :doc:`binary restart
|
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|
files <restart>`, since it is stored in potential file.
|
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|
|
||||||
|
This pair style can only be used via the *pair* keyword of the
|
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|
:doc:`run_style respa <run_style>` command. It does not support the
|
||||||
|
*inner*, *middle*, *outer* keywords.
|
||||||
|
|
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|
Restrictions
|
||||||
|
""""""""""""
|
||||||
|
|
||||||
|
The 'uf3' pair style is part of the ML-UF3 package. It is only enabled
|
||||||
|
if LAMMPS was built with that package. See the :doc:`Build package
|
||||||
|
<Build_package>` page for more info.
|
||||||
|
|
||||||
|
This pair style requires the :doc:`newton <newton>` setting to be "on".
|
||||||
|
|
||||||
|
The UF3 LAMMPS potential file provided with LAMMPS (see the potentials
|
||||||
|
directory) are parameterized for metal :doc:`units <units>`.
|
||||||
|
|
||||||
|
The single() function of 'uf3' pair style only return the 2-body
|
||||||
|
interaction energy.
|
||||||
|
|
||||||
|
Related commands
|
||||||
|
""""""""""""""""
|
||||||
|
|
||||||
|
:doc:`pair_coeff <pair_coeff>`
|
||||||
|
|
||||||
|
Default
|
||||||
|
"""""""
|
||||||
|
|
||||||
|
none
|
||||||
|
|
||||||
|
----------
|
||||||
|
|
||||||
|
.. _Xie23:
|
||||||
|
|
||||||
|
**(Xie23)** Xie, S.R., Rupp, M. & Hennig, R.G. Ultra-fast interpretable machine-learning potentials. npj Comput Mater 9, 162 (2023). https://doi.org/10.1038/s41524-023-01092-7
|
||||||
@ -1434,6 +1434,7 @@ Hendrik
|
|||||||
Henin
|
Henin
|
||||||
Henkelman
|
Henkelman
|
||||||
Henkes
|
Henkes
|
||||||
|
Hennig
|
||||||
henrich
|
henrich
|
||||||
Henrich
|
Henrich
|
||||||
Hermitian
|
Hermitian
|
||||||
@ -1595,6 +1596,7 @@ interlayer
|
|||||||
intermolecular
|
intermolecular
|
||||||
interoperable
|
interoperable
|
||||||
Interparticle
|
Interparticle
|
||||||
|
interpretable
|
||||||
interstitials
|
interstitials
|
||||||
intertube
|
intertube
|
||||||
Intr
|
Intr
|
||||||
@ -1817,6 +1819,7 @@ Koziol
|
|||||||
Kp
|
Kp
|
||||||
kradius
|
kradius
|
||||||
Kraker
|
Kraker
|
||||||
|
Krass
|
||||||
Kraus
|
Kraus
|
||||||
Kremer
|
Kremer
|
||||||
Kress
|
Kress
|
||||||
@ -3271,6 +3274,7 @@ Rudranarayan
|
|||||||
Rudzinski
|
Rudzinski
|
||||||
Runge
|
Runge
|
||||||
runtime
|
runtime
|
||||||
|
Rupp
|
||||||
Rutuparna
|
Rutuparna
|
||||||
rx
|
rx
|
||||||
rxd
|
rxd
|
||||||
@ -3820,6 +3824,8 @@ uChem
|
|||||||
uCond
|
uCond
|
||||||
uef
|
uef
|
||||||
UEF
|
UEF
|
||||||
|
uf
|
||||||
|
uf3
|
||||||
ufm
|
ufm
|
||||||
Uhlenbeck
|
Uhlenbeck
|
||||||
Ui
|
Ui
|
||||||
|
|||||||
1
examples/PACKAGES/uf3/Nb.uf3
Symbolic link
1
examples/PACKAGES/uf3/Nb.uf3
Symbolic link
@ -0,0 +1 @@
|
|||||||
|
../../../potentials/Nb.uf3
|
||||||
46
examples/PACKAGES/uf3/in.uf3.Nb
Normal file
46
examples/PACKAGES/uf3/in.uf3.Nb
Normal file
@ -0,0 +1,46 @@
|
|||||||
|
# Demonstrate UF3 W potential
|
||||||
|
|
||||||
|
# # ============= Initialize simulation
|
||||||
|
|
||||||
|
variable nsteps index 100
|
||||||
|
variable nrep equal 4
|
||||||
|
variable a equal 3.3005
|
||||||
|
units metal
|
||||||
|
|
||||||
|
# generate the box and atom positions using a BCC lattice
|
||||||
|
|
||||||
|
variable nx equal ${nrep}
|
||||||
|
variable ny equal ${nrep}
|
||||||
|
variable nz equal ${nrep}
|
||||||
|
|
||||||
|
boundary p p p
|
||||||
|
|
||||||
|
lattice bcc $a
|
||||||
|
region box block 0 ${nx} 0 ${ny} 0 ${nz}
|
||||||
|
create_box 1 box
|
||||||
|
create_atoms 1 box
|
||||||
|
|
||||||
|
mass 1 92.906
|
||||||
|
|
||||||
|
# # ============= set pair style
|
||||||
|
|
||||||
|
pair_style uf3 3
|
||||||
|
pair_coeff * * Nb.uf3 Nb
|
||||||
|
|
||||||
|
|
||||||
|
# # ============= Setup output
|
||||||
|
|
||||||
|
thermo 10
|
||||||
|
thermo_modify norm yes
|
||||||
|
|
||||||
|
# # ============= Set up NVE run
|
||||||
|
|
||||||
|
timestep 0.5e-3
|
||||||
|
neighbor 1.0 bin
|
||||||
|
neigh_modify once no every 1 delay 0 check yes
|
||||||
|
|
||||||
|
# # ============= Run MD
|
||||||
|
|
||||||
|
velocity all create 300.0 2367804 loop geom
|
||||||
|
fix 1 all nve
|
||||||
|
run ${nsteps}
|
||||||
118
examples/PACKAGES/uf3/log.13May24.Nb.uf3.g++.1
Normal file
118
examples/PACKAGES/uf3/log.13May24.Nb.uf3.g++.1
Normal file
@ -0,0 +1,118 @@
|
|||||||
|
LAMMPS (17 Apr 2024 - Development - patch_17Apr2024-199-g49f20229ad-modified)
|
||||||
|
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
|
||||||
|
using 1 OpenMP thread(s) per MPI task
|
||||||
|
# Demonstrate UF3 W potential
|
||||||
|
|
||||||
|
# # ============= Initialize simulation
|
||||||
|
|
||||||
|
variable nsteps index 100
|
||||||
|
variable nrep equal 4
|
||||||
|
variable a equal 3.3005
|
||||||
|
units metal
|
||||||
|
|
||||||
|
# generate the box and atom positions using a BCC lattice
|
||||||
|
|
||||||
|
variable nx equal ${nrep}
|
||||||
|
variable nx equal 4
|
||||||
|
variable ny equal ${nrep}
|
||||||
|
variable ny equal 4
|
||||||
|
variable nz equal ${nrep}
|
||||||
|
variable nz equal 4
|
||||||
|
|
||||||
|
boundary p p p
|
||||||
|
|
||||||
|
lattice bcc $a
|
||||||
|
lattice bcc 3.3005
|
||||||
|
Lattice spacing in x,y,z = 3.3005 3.3005 3.3005
|
||||||
|
region box block 0 ${nx} 0 ${ny} 0 ${nz}
|
||||||
|
region box block 0 4 0 ${ny} 0 ${nz}
|
||||||
|
region box block 0 4 0 4 0 ${nz}
|
||||||
|
region box block 0 4 0 4 0 4
|
||||||
|
create_box 1 box
|
||||||
|
Created orthogonal box = (0 0 0) to (13.202 13.202 13.202)
|
||||||
|
1 by 1 by 1 MPI processor grid
|
||||||
|
create_atoms 1 box
|
||||||
|
Created 128 atoms
|
||||||
|
using lattice units in orthogonal box = (0 0 0) to (13.202 13.202 13.202)
|
||||||
|
create_atoms CPU = 0.000 seconds
|
||||||
|
|
||||||
|
mass 1 92.906
|
||||||
|
|
||||||
|
# # ============= set pair style
|
||||||
|
|
||||||
|
pair_style uf3 3
|
||||||
|
pair_coeff * * Nb.uf3 Nb
|
||||||
|
Reading potential file Nb.uf3 with DATE: 2024-04-02
|
||||||
|
|
||||||
|
|
||||||
|
# # ============= Setup output
|
||||||
|
|
||||||
|
thermo 10
|
||||||
|
thermo_modify norm yes
|
||||||
|
|
||||||
|
# # ============= Set up NVE run
|
||||||
|
|
||||||
|
timestep 0.5e-3
|
||||||
|
neighbor 1.0 bin
|
||||||
|
neigh_modify once no every 1 delay 0 check yes
|
||||||
|
|
||||||
|
# # ============= Run MD
|
||||||
|
|
||||||
|
velocity all create 300.0 2367804 loop geom
|
||||||
|
fix 1 all nve
|
||||||
|
run ${nsteps}
|
||||||
|
run 100
|
||||||
|
Neighbor list info ...
|
||||||
|
update: every = 1 steps, delay = 0 steps, check = yes
|
||||||
|
max neighbors/atom: 2000, page size: 100000
|
||||||
|
master list distance cutoff = 9
|
||||||
|
ghost atom cutoff = 9
|
||||||
|
binsize = 4.5, bins = 3 3 3
|
||||||
|
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||||
|
(1) pair uf3, perpetual
|
||||||
|
attributes: full, newton on
|
||||||
|
pair build: full/bin/atomonly
|
||||||
|
stencil: full/bin/3d
|
||||||
|
bin: standard
|
||||||
|
Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes
|
||||||
|
Step Temp E_pair E_mol TotEng Press
|
||||||
|
0 300 -4.4256832 0 -4.3872081 90756.437
|
||||||
|
10 294.36659 -4.4249607 0 -4.3872081 91006.427
|
||||||
|
20 277.9021 -4.422849 0 -4.387208 91716.126
|
||||||
|
30 251.88303 -4.4195119 0 -4.3872078 92789.12
|
||||||
|
40 218.42803 -4.4152211 0 -4.3872076 94118.45
|
||||||
|
50 180.40641 -4.4103445 0 -4.3872073 95579.009
|
||||||
|
60 141.2326 -4.4053202 0 -4.3872071 97031.816
|
||||||
|
70 104.54429 -4.4006146 0 -4.3872068 98332.882
|
||||||
|
80 73.787889 -4.3966699 0 -4.3872066 99351.332
|
||||||
|
90 51.759956 -4.3938446 0 -4.3872064 99992.934
|
||||||
|
100 40.209821 -4.3923633 0 -4.3872064 100211.98
|
||||||
|
Loop time of 0.385575 on 1 procs for 100 steps with 128 atoms
|
||||||
|
|
||||||
|
Performance: 11.204 ns/day, 2.142 hours/ns, 259.353 timesteps/s, 33.197 katom-step/s
|
||||||
|
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads
|
||||||
|
|
||||||
|
MPI task timing breakdown:
|
||||||
|
Section | min time | avg time | max time |%varavg| %total
|
||||||
|
---------------------------------------------------------------
|
||||||
|
Pair | 0.38403 | 0.38403 | 0.38403 | 0.0 | 99.60
|
||||||
|
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||||||
|
Comm | 0.00090609 | 0.00090609 | 0.00090609 | 0.0 | 0.23
|
||||||
|
Output | 0.00017626 | 0.00017626 | 0.00017626 | 0.0 | 0.05
|
||||||
|
Modify | 0.00018204 | 0.00018204 | 0.00018204 | 0.0 | 0.05
|
||||||
|
Other | | 0.0002795 | | | 0.07
|
||||||
|
|
||||||
|
Nlocal: 128 ave 128 max 128 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Nghost: 1601 ave 1601 max 1601 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Neighs: 0 ave 0 max 0 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
FullNghs: 21504 ave 21504 max 21504 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
|
||||||
|
Total # of neighbors = 21504
|
||||||
|
Ave neighs/atom = 168
|
||||||
|
Neighbor list builds = 0
|
||||||
|
Dangerous builds = 0
|
||||||
|
Total wall time: 0:00:00
|
||||||
118
examples/PACKAGES/uf3/log.13May24.Nb.uf3.g++.4
Normal file
118
examples/PACKAGES/uf3/log.13May24.Nb.uf3.g++.4
Normal file
@ -0,0 +1,118 @@
|
|||||||
|
LAMMPS (17 Apr 2024 - Development - patch_17Apr2024-199-g49f20229ad-modified)
|
||||||
|
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
|
||||||
|
using 1 OpenMP thread(s) per MPI task
|
||||||
|
# Demonstrate UF3 W potential
|
||||||
|
|
||||||
|
# # ============= Initialize simulation
|
||||||
|
|
||||||
|
variable nsteps index 100
|
||||||
|
variable nrep equal 4
|
||||||
|
variable a equal 3.3005
|
||||||
|
units metal
|
||||||
|
|
||||||
|
# generate the box and atom positions using a BCC lattice
|
||||||
|
|
||||||
|
variable nx equal ${nrep}
|
||||||
|
variable nx equal 4
|
||||||
|
variable ny equal ${nrep}
|
||||||
|
variable ny equal 4
|
||||||
|
variable nz equal ${nrep}
|
||||||
|
variable nz equal 4
|
||||||
|
|
||||||
|
boundary p p p
|
||||||
|
|
||||||
|
lattice bcc $a
|
||||||
|
lattice bcc 3.3005
|
||||||
|
Lattice spacing in x,y,z = 3.3005 3.3005 3.3005
|
||||||
|
region box block 0 ${nx} 0 ${ny} 0 ${nz}
|
||||||
|
region box block 0 4 0 ${ny} 0 ${nz}
|
||||||
|
region box block 0 4 0 4 0 ${nz}
|
||||||
|
region box block 0 4 0 4 0 4
|
||||||
|
create_box 1 box
|
||||||
|
Created orthogonal box = (0 0 0) to (13.202 13.202 13.202)
|
||||||
|
1 by 2 by 2 MPI processor grid
|
||||||
|
create_atoms 1 box
|
||||||
|
Created 128 atoms
|
||||||
|
using lattice units in orthogonal box = (0 0 0) to (13.202 13.202 13.202)
|
||||||
|
create_atoms CPU = 0.001 seconds
|
||||||
|
|
||||||
|
mass 1 92.906
|
||||||
|
|
||||||
|
# # ============= set pair style
|
||||||
|
|
||||||
|
pair_style uf3 3
|
||||||
|
pair_coeff * * Nb.uf3 Nb
|
||||||
|
Reading potential file Nb.uf3 with DATE: 2024-04-02
|
||||||
|
|
||||||
|
|
||||||
|
# # ============= Setup output
|
||||||
|
|
||||||
|
thermo 10
|
||||||
|
thermo_modify norm yes
|
||||||
|
|
||||||
|
# # ============= Set up NVE run
|
||||||
|
|
||||||
|
timestep 0.5e-3
|
||||||
|
neighbor 1.0 bin
|
||||||
|
neigh_modify once no every 1 delay 0 check yes
|
||||||
|
|
||||||
|
# # ============= Run MD
|
||||||
|
|
||||||
|
velocity all create 300.0 2367804 loop geom
|
||||||
|
fix 1 all nve
|
||||||
|
run ${nsteps}
|
||||||
|
run 100
|
||||||
|
Neighbor list info ...
|
||||||
|
update: every = 1 steps, delay = 0 steps, check = yes
|
||||||
|
max neighbors/atom: 2000, page size: 100000
|
||||||
|
master list distance cutoff = 9
|
||||||
|
ghost atom cutoff = 9
|
||||||
|
binsize = 4.5, bins = 3 3 3
|
||||||
|
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||||
|
(1) pair uf3, perpetual
|
||||||
|
attributes: full, newton on
|
||||||
|
pair build: full/bin/atomonly
|
||||||
|
stencil: full/bin/3d
|
||||||
|
bin: standard
|
||||||
|
Per MPI rank memory allocation (min/avg/max) = 3.351 | 3.351 | 3.351 Mbytes
|
||||||
|
Step Temp E_pair E_mol TotEng Press
|
||||||
|
0 300 -4.4256832 0 -4.3872081 90756.437
|
||||||
|
10 294.36659 -4.4249607 0 -4.3872081 91006.427
|
||||||
|
20 277.9021 -4.422849 0 -4.387208 91716.126
|
||||||
|
30 251.88303 -4.4195119 0 -4.3872078 92789.12
|
||||||
|
40 218.42803 -4.4152211 0 -4.3872076 94118.45
|
||||||
|
50 180.40641 -4.4103445 0 -4.3872073 95579.009
|
||||||
|
60 141.2326 -4.4053202 0 -4.3872071 97031.816
|
||||||
|
70 104.54429 -4.4006146 0 -4.3872068 98332.882
|
||||||
|
80 73.787889 -4.3966699 0 -4.3872066 99351.332
|
||||||
|
90 51.759956 -4.3938446 0 -4.3872064 99992.934
|
||||||
|
100 40.209821 -4.3923633 0 -4.3872064 100211.98
|
||||||
|
Loop time of 0.11881 on 4 procs for 100 steps with 128 atoms
|
||||||
|
|
||||||
|
Performance: 36.361 ns/day, 0.660 hours/ns, 841.679 timesteps/s, 107.735 katom-step/s
|
||||||
|
99.3% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||||||
|
|
||||||
|
MPI task timing breakdown:
|
||||||
|
Section | min time | avg time | max time |%varavg| %total
|
||||||
|
---------------------------------------------------------------
|
||||||
|
Pair | 0.10673 | 0.10875 | 0.11236 | 0.7 | 91.53
|
||||||
|
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||||||
|
Comm | 0.0057324 | 0.0093477 | 0.011375 | 2.4 | 7.87
|
||||||
|
Output | 0.00016629 | 0.00018236 | 0.00022483 | 0.0 | 0.15
|
||||||
|
Modify | 9.4948e-05 | 0.00010621 | 0.00012066 | 0.0 | 0.09
|
||||||
|
Other | | 0.0004263 | | | 0.36
|
||||||
|
|
||||||
|
Nlocal: 32 ave 32 max 32 min
|
||||||
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||||
|
Nghost: 1049 ave 1049 max 1049 min
|
||||||
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||||
|
Neighs: 0 ave 0 max 0 min
|
||||||
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||||
|
FullNghs: 5376 ave 5376 max 5376 min
|
||||||
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||||
|
|
||||||
|
Total # of neighbors = 21504
|
||||||
|
Ave neighs/atom = 168
|
||||||
|
Neighbor list builds = 0
|
||||||
|
Dangerous builds = 0
|
||||||
|
Total wall time: 0:00:00
|
||||||
136
potentials/Nb.uf3
Normal file
136
potentials/Nb.uf3
Normal file
@ -0,0 +1,136 @@
|
|||||||
|
#UF3 POT UNITS: metal DATE: 2024-04-02 12:18:15.359106 AUTHOR: Ajinkya_Hire CITATION:
|
||||||
|
2B Nb Nb 0 3 nk
|
||||||
|
8.0 31
|
||||||
|
0.001 0.001 0.001 0.001 0.33429166666666665 0.66758333333333331 1.000875 1.3341666666666665 1.6674583333333333 2.00075 2.3340416666666663 2.6673333333333331 3.0006249999999999 3.3339166666666666 3.667208333333333 4.0004999999999997 4.3337916666666665 4.6670833333333333 5.000375 5.3336666666666668 5.6669583333333335 6.0002500000000003 6.3335416666666671 6.6668333333333338 7.0001249999999997 7.3334166666666665 7.6667083333333332 8 8 8 8
|
||||||
|
27
|
||||||
|
79.140244588519465 79.140244588519465 55.85833391113556 36.597903318706138 21.358952811231141 12.290000872768841 1.9593931914091953 -0.65697974623243804 -0.85177956270573463 -0.68929688239869991 -0.46787243412973262 -0.27624655899523165 -0.11912921944351409 -0.056302369393035338 -0.0049812809608429064 0.0085637634684603507 0.0034716161454604712 -0.0058751075573311978 -0.005453415412748467 -0.0015123194244718201 0.0011577919587182201 0.001583772506713282 -0.00049823976100720228 -0.0013902809146717273 0 0 0
|
||||||
|
#
|
||||||
|
#UF3 POT UNITS: metal DATE: 2024-04-02 12:18:15.359106 AUTHOR: Ajinkya_Hire CITATION:
|
||||||
|
3B Nb Nb Nb 0 3 nk
|
||||||
|
8.0 4.0 4.0 23 15 15
|
||||||
|
0.001 0.001 0.001 0.001 0.50093749999999992 1.000875 1.5008124999999999 2.00075 2.5006874999999997 3.0006249999999999 3.5005624999999996 4.0004999999999997 4.5004375000000003 5.000375 5.5003124999999997 6.0002500000000003 6.5001875 7.0001249999999997 7.5000625000000003 8 8 8 8
|
||||||
|
0.001 0.001 0.001 0.001 0.50087499999999996 1.00075 1.5006249999999999 2.0005000000000002 2.500375 3.0002499999999999 3.5001250000000002 4 4 4 4
|
||||||
|
0.001 0.001 0.001 0.001 0.50087499999999996 1.00075 1.5006249999999999 2.0005000000000002 2.500375 3.0002499999999999 3.5001250000000002 4 4 4 4
|
||||||
|
11 11 19
|
||||||
|
-1.1790416072105636e-06 6.589114265858035e-08 2.1094970065385374e-06 4.7014910818419987e-07 8.288423734406254e-06 0.000186151370764668 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
|
||||||
|
3.2366723157260956e-05 2.6208783380066457e-05 1.0239981836366566e-05 1.8487993936404763e-05 2.1943710009352506e-05 2.6899947783571087e-07 5.002786118380638e-06 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
|
||||||
|
4.0696915445106504e-05 6.184559535738335e-05 5.870203846064511e-05 -1.112085789465658e-05 -4.7600144351359347e-07 -5.861397594145908e-08 1.4524208784805573e-08 2.300649782987421e-06 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
|
||||||
|
5.282737863089323e-05 6.328946161646202e-06 1.8329325276370316e-05 1.6423572667388823e-05 1.2653184610977003e-06 7.181714140248046e-06 3.491501462345434e-06 -7.285463619241614e-06 3.2609159022388403e-06 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
|
||||||
|
6.9413198850914024e-06 2.107626397843018e-05 1.8155172114721186e-05 2.0928626557075606e-06 1.5632037328512312e-06 -2.7335717313450097e-07 -7.2126792356200426e-09 9.213093725547886e-09 4.186629643010996e-08 8.198811769753182e-08 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
|
||||||
|
1.4231393739579515e-06 3.630746449160232e-07 9.318604659023228e-07 4.92311430374376e-07 -3.701479331898353e-09 2.1280257031614452e-07 1.2240989510544568e-06 5.3432540178806065e-06 2.043230389835189e-06 3.2740024159475547e-07 6.717304982644579e-07 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
|
||||||
|
0.0 5.196157077391817e-07 6.938124100654148e-08 7.597564197383545e-08 1.863740632660483e-07 4.437837629589167e-07 5.453941063185757e-07 1.5602917821833568e-06 3.404289212094662e-07 9.967447994956849e-07 5.8845599651090215e-06 1.5052240335012455e-05 0.0 0.0 0.0 0.0 0.0 0.0 0.0
|
||||||
|
0.0 0.0 3.196534127251379e-06 -1.1872677866681306e-06 -2.5678892066098854e-08 5.139117071436217e-09 1.1142431390092631e-06 2.0605776537608227e-06 5.297265009242829e-06 6.713907186544732e-06 2.7028644452395994e-06 1.149242737988068e-06 2.2449682976927855e-06 0.0 0.0 0.0 0.0 0.0 0.0
|
||||||
|
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
|
||||||
|
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
|
||||||
|
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
|
||||||
|
3.2366723157260956e-05 2.6208783380066457e-05 1.0239981836366566e-05 1.8487993936404763e-05 2.1943710009352506e-05 2.6899947783571087e-07 5.002786118380638e-06 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
|
||||||
|
9.36844864368356e-06 1.9223644807676324e-05 1.9979026246524356e-05 3.627062812549574e-05 9.775578281629195e-06 -5.894357549683858e-06 6.470814473155067e-07 2.31805322174729e-06 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
|
||||||
|
2.2218614171918013e-06 5.325319655352672e-06 7.766746363269582e-06 9.361315506075464e-06 5.0417710282874456e-05 9.822946186678772e-05 0.00026400568406806884 0.00033610865151919737 0.00013239814531221768 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
|
||||||
|
4.4850777249143735e-05 7.094600012126306e-05 0.00030581781354430576 0.00044661036994300023 0.00016699596636619577 1.5860625743775105e-05 9.74250537001798e-07 5.385650613476577e-06 8.091278451728344e-06 1.2460869401480828e-05 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
|
||||||
|
0.0001028691918645833 0.0002737040057685444 0.0003861446001781946 0.0004042287651515365 0.0017229200225725174 0.003198296698131205 0.008774096120579751 0.011237818178923189 0.004334800036723805 0.0007344916552783145 -0.0001506915192259342 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
|
||||||
|
-1.2482511756156149e-05 1.365124801275985e-05 1.3894049203809568e-05 2.3985465221727954e-05 3.3458449092465795e-05 0.00028172299406359233 0.00040056109827889085 0.0004621959325200118 0.0034637215474633033 0.009153352872912168 0.012804683731760212 0.010674833967812809 0.0 0.0 0.0 0.0 0.0 0.0 0.0
|
||||||
|
0.005346497059990333 -0.002010348201210142 -0.0010943235863089423 0.0001661513182702165 0.00012025969610516196 2.4949866002221845e-05 6.627236360802077e-06 3.003757825105864e-06 3.997348910159012e-05 0.000427961841918743 0.0007451357800599296 0.0011219432594133996 0.009685550613014016 0.0 0.0 0.0 0.0 0.0 0.0
|
||||||
|
0.0 0.013431011504370738 0.007883426617122005 0.007935899204760883 0.005880150773602205 0.0009832099103910489 0.005414528729313218 0.0015950126575825377 0.00024127039666882992 -1.5674461809944553e-05 1.0711548076574028e-05 7.830483572860064e-06 0.00011012649333888752 0.0005497452692208139 0.0 0.0 0.0 0.0 0.0
|
||||||
|
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
|
||||||
|
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
|
||||||
|
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
|
||||||
|
4.0696915445106504e-05 6.184559535738335e-05 5.870203846064511e-05 -1.112085789465658e-05 -4.7600144351359347e-07 -5.861397594145908e-08 1.4524208784805573e-08 2.300649782987421e-06 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
|
||||||
|
2.2218614171918013e-06 5.325319655352672e-06 7.766746363269582e-06 9.361315506075464e-06 5.0417710282874456e-05 9.822946186678772e-05 0.00026400568406806884 0.00033610865151919737 0.00013239814531221768 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
|
||||||
|
0.00013804169495254125 0.0012238504051117233 0.01461439973735456 0.010197731078827295 0.009003775355755566 0.030381456320656558 0.024785731678029766 0.004637019267552505 -0.005938106654005813 -0.002605150959220643 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
|
||||||
|
-0.0002216303488927365 0.0001541319391627563 4.83626397765333e-05 2.1041902272582753e-05 0.00026610797279588076 0.00045665788403242036 0.00017325291338578903 0.0035336618936866277 0.018540440861910777 0.003501320637152642 0.002219074201926699 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
|
||||||
|
0.01652594711887213 0.011725805945708163 0.011173124362203699 0.0024178633067081135 -0.01796173780303683 -0.011618890946870497 -0.0008528234196397706 -9.706084806556783e-05 -2.754043401157181e-06 0.0001324948483342069 5.482811058752758e-05 0.0003886706609323921 0.0 0.0 0.0 0.0 0.0 0.0 0.0
|
||||||
|
0.008855607599180339 0.015278371659152929 0.0023879884417463693 0.000935102721182137 0.0034651523786104546 0.005282714096158778 0.0012741283037854573 0.006268847413803995 0.004013755514818873 0.010363477891131097 0.007109323912817858 -0.0002600093944564617 -0.00034633976332068713 0.0 0.0 0.0 0.0 0.0 0.0
|
||||||
|
-2.698386662730078e-05 2.754973422173369e-07 0.0001320534807487939 0.004372176148977807 0.0015642026255259442 0.004248632573013906 0.00040885420395593786 0.001088966135412402 0.004766232525411325 0.002205157762668968 0.007459939889093756 0.005587608653898612 -0.004720162133268877 -0.006593174803103767 0.0 0.0 0.0 0.0 0.0
|
||||||
|
-7.940872165606751e-05 2.276762148612182e-06 0.00010635762128769112 2.049233578255131e-05 0.00042145671490654473 0.01249692872936893 0.0020370917425772224 0.0017316344055948985 0.0006574004028558345 0.0012283310563930355 0.0014629455315045585 -4.492954039177435e-06 0.00029547002108771967 0.002683727758662211 0.004096710661285439 0.0 0.0 0.0 0.0
|
||||||
|
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
|
||||||
|
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
|
||||||
|
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
|
||||||
|
5.282737863089323e-05 6.328946161646202e-06 1.8329325276370316e-05 1.6423572667388823e-05 1.2653184610977003e-06 7.181714140248046e-06 3.491501462345434e-06 -7.285463619241614e-06 3.2609159022388403e-06 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
|
||||||
|
4.4850777249143735e-05 7.094600012126306e-05 0.00030581781354430576 0.00044661036994300023 0.00016699596636619577 1.5860625743775105e-05 9.74250537001798e-07 5.385650613476577e-06 8.091278451728344e-06 1.2460869401480828e-05 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
|
||||||
|
-0.0002216303488927365 0.0001541319391627563 4.83626397765333e-05 2.1041902272582753e-05 0.00026610797279588076 0.00045665788403242036 0.00017325291338578903 0.0035336618936866277 0.018540440861910777 0.003501320637152642 0.002219074201926699 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
|
||||||
|
0.003917873880791907 -0.0007874629498581528 -2.4595030318112164e-05 -2.8508297646329816e-06 1.8504666071760445e-07 0.0001190800388356091 0.0035373487148805376 0.00037674157183609377 0.0012087894330956167 0.0009651695201594091 4.769364472898923e-05 0.0004612591073953361 0.0 0.0 0.0 0.0 0.0 0.0 0.0
|
||||||
|
0.00022640297379380707 -0.0005111351623843819 0.0002024994190007784 0.00044921539785371963 0.001393999756415734 0.0011754659552919043 7.761533188706794e-05 5.8170561410888746e-05 -1.0918989217761552e-05 -2.9455190099531973e-07 2.0845708467284646e-07 1.0072947935068441e-06 2.449241542240889e-06 0.0 0.0 0.0 0.0 0.0 0.0
|
||||||
|
5.3159155089314414e-05 1.2012438398909825e-05 3.274115317951001e-05 1.689353008824745e-05 -4.232110203859359e-07 7.656160171407207e-06 5.754938338062256e-05 0.0002687156220968384 9.768544317740195e-05 1.0129360414562531e-05 2.293272526112481e-05 1.8260890221186993e-05 1.7288534885724222e-06 1.8856324749638164e-06 0.0 0.0 0.0 0.0 0.0
|
||||||
|
4.542360076931743e-06 1.2329326209575631e-05 1.7173803033436737e-05 5.0102066463061734e-05 1.09067765324765e-05 4.930240898900306e-05 0.00028721835291257015 0.0007503332386451459 0.00015238128535605624 -6.391111549761724e-05 -4.677072820313549e-06 -5.572104125200205e-06 2.707663268609677e-05 5.022846595129856e-05 0.00012970076559689836 0.0 0.0 0.0 0.0
|
||||||
|
0.0001650881267658455 6.548635015912796e-05 3.282822556024051e-05 7.205996516588195e-05 0.00030710620226134084 0.0007279352507540159 0.000909918529220897 0.0017257383928761386 0.00047543969768972346 -0.00030462814537952123 2.7321207199326783e-05 0.00010130812246147248 5.4817489360932934e-05 0.00012640103175376577 0.00018995742264027741 0.00023929212126678798 0.0 0.0 0.0
|
||||||
|
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
|
||||||
|
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
|
||||||
|
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
|
||||||
|
6.9413198850914024e-06 2.107626397843018e-05 1.8155172114721186e-05 2.0928626557075606e-06 1.5632037328512312e-06 -2.7335717313450097e-07 -7.2126792356200426e-09 9.213093725547886e-09 4.186629643010996e-08 8.198811769753182e-08 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
|
||||||
|
0.0001028691918645833 0.0002737040057685444 0.0003861446001781946 0.0004042287651515365 0.0017229200225725174 0.003198296698131205 0.008774096120579751 0.011237818178923189 0.004334800036723805 0.0007344916552783145 -0.0001506915192259342 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
|
||||||
|
0.01652594711887213 0.011725805945708163 0.011173124362203699 0.0024178633067081135 -0.01796173780303683 -0.011618890946870497 -0.0008528234196397706 -9.706084806556783e-05 -2.754043401157181e-06 0.0001324948483342069 5.482811058752758e-05 0.0003886706609323921 0.0 0.0 0.0 0.0 0.0 0.0 0.0
|
||||||
|
0.00022640297379380707 -0.0005111351623843819 0.0002024994190007784 0.00044921539785371963 0.001393999756415734 0.0011754659552919043 7.761533188706794e-05 5.8170561410888746e-05 -1.0918989217761552e-05 -2.9455190099531973e-07 2.0845708467284646e-07 1.0072947935068441e-06 2.449241542240889e-06 0.0 0.0 0.0 0.0 0.0 0.0
|
||||||
|
0.0016181071043329578 0.003179470547568356 0.008661622548635572 0.011071785334468471 0.004294892778359652 0.0017845979744737465 0.0034643761195723064 0.015112039067322293 0.022192108732694595 0.008134230944897397 0.0007595380961610584 1.6727218309602107e-05 0.00012823915020345735 0.0001971442066043176 0.0 0.0 0.0 0.0 0.0
|
||||||
|
0.00033854327480422193 0.0032940012133255356 0.008932075729876752 0.012661798131960687 0.013919159699477152 0.08208818801401566 0.15644219608737447 0.4341503084393359 0.557964838826116 0.21173866865770563 0.03478604116524652 -0.007972916161324952 -0.0007132020154210059 0.0004420932693293155 0.0003860741867263207 0.0 0.0 0.0 0.0
|
||||||
|
0.0005943091729493132 0.0009672866630600067 0.009096489467732383 0.01304005169719466 0.01734885651081947 0.1652472792755658 0.44880261475702005 0.6329167707872334 0.5244926606398645 0.26270394857828266 -0.10487776273847933 -0.05845317239353218 0.0032135333670803676 0.003777214235598332 0.0007681993725802362 0.00011959437074006901 0.0 0.0 0.0
|
||||||
|
6.489304732024981e-05 0.0011748014116558024 0.014162497237899634 0.024470256017495366 0.046651858009005745 0.46415330969555396 0.6536160620847673 0.38295932353650225 0.39318393240673155 0.2877811024545165 0.03747496490739291 0.2654106688863148 0.074634565935104 0.012330295300167044 -0.0004996457463809098 0.00023089219471653216 0.0 0.0 0.0
|
||||||
|
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|
||||||
|
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|
||||||
|
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|
||||||
|
1.4231393739579515e-06 3.630746449160232e-07 9.318604659023228e-07 4.92311430374376e-07 -3.701479331898353e-09 2.1280257031614452e-07 1.2240989510544568e-06 5.3432540178806065e-06 2.043230389835189e-06 3.2740024159475547e-07 6.717304982644579e-07 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
|
||||||
|
-1.2482511756156149e-05 1.365124801275985e-05 1.3894049203809568e-05 2.3985465221727954e-05 3.3458449092465795e-05 0.00028172299406359233 0.00040056109827889085 0.0004621959325200118 0.0034637215474633033 0.009153352872912168 0.012804683731760212 0.010674833967812809 0.0 0.0 0.0 0.0 0.0 0.0 0.0
|
||||||
|
0.008855607599180339 0.015278371659152929 0.0023879884417463693 0.000935102721182137 0.0034651523786104546 0.005282714096158778 0.0012741283037854573 0.006268847413803995 0.004013755514818873 0.010363477891131097 0.007109323912817858 -0.0002600093944564617 -0.00034633976332068713 0.0 0.0 0.0 0.0 0.0 0.0
|
||||||
|
5.3159155089314414e-05 1.2012438398909825e-05 3.274115317951001e-05 1.689353008824745e-05 -4.232110203859359e-07 7.656160171407207e-06 5.754938338062256e-05 0.0002687156220968384 9.768544317740195e-05 1.0129360414562531e-05 2.293272526112481e-05 1.8260890221186993e-05 1.7288534885724222e-06 1.8856324749638164e-06 0.0 0.0 0.0 0.0 0.0
|
||||||
|
0.00033854327480422193 0.0032940012133255356 0.008932075729876752 0.012661798131960687 0.013919159699477152 0.08208818801401566 0.15644219608737447 0.4341503084393359 0.557964838826116 0.21173866865770563 0.03478604116524652 -0.007972916161324952 -0.0007132020154210059 0.0004420932693293155 0.0003860741867263207 0.0 0.0 0.0 0.0
|
||||||
|
0.00018639122271027446 0.0034767153815636618 0.018231622622978436 0.0042988446466234575 0.05300133577632108 0.7250033316881788 0.4935009383219143 0.42606157195551264 1.5039118559972142 1.2303936880370434 0.22548363428435172 -0.30298333788301807 -0.13073656424500055 -0.010403074319359695 0.005059645288601829 0.0015181780063355998 0.0 0.0 0.0
|
||||||
|
0.0005854549915295117 0.008715343377777027 0.015086646356161998 0.00551449475752511 0.16771008674532747 0.9262472909137329 0.16287454314633398 0.10026082406557575 0.8138824998965698 0.5734788502649438 0.5447903546528722 0.10618098607332271 -0.9103493511412221 -0.576660316279193 -0.03402023384277208 -0.0031478924709104684 0.0 0.0 0.0
|
||||||
|
-0.00011090752856021898 0.0043805342288213535 0.0016927729283659975 0.012954305343473369 0.4368797400066579 0.7614408833500013 0.10944765261392181 0.0412051224385603 0.15805652281823218 0.2585893276179897 0.05949650977132904 0.30356693149425945 0.19493804255113664 0.5122323478146567 0.35279041052227494 -0.007488446744915854 0.0 0.0 0.0
|
||||||
|
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
|
||||||
|
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
|
||||||
|
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
|
||||||
|
0.0 5.196157077391817e-07 6.938124100654148e-08 7.597564197383545e-08 1.863740632660483e-07 4.437837629589167e-07 5.453941063185757e-07 1.5602917821833568e-06 3.404289212094662e-07 9.967447994956849e-07 5.8845599651090215e-06 1.5052240335012455e-05 0.0 0.0 0.0 0.0 0.0 0.0 0.0
|
||||||
|
0.005346497059990333 -0.002010348201210142 -0.0010943235863089423 0.0001661513182702165 0.00012025969610516196 2.4949866002221845e-05 6.627236360802077e-06 3.003757825105864e-06 3.997348910159012e-05 0.000427961841918743 0.0007451357800599296 0.0011219432594133996 0.009685550613014016 0.0 0.0 0.0 0.0 0.0 0.0
|
||||||
|
-2.698386662730078e-05 2.754973422173369e-07 0.0001320534807487939 0.004372176148977807 0.0015642026255259442 0.004248632573013906 0.00040885420395593786 0.001088966135412402 0.004766232525411325 0.002205157762668968 0.007459939889093756 0.005587608653898612 -0.004720162133268877 -0.006593174803103767 0.0 0.0 0.0 0.0 0.0
|
||||||
|
4.542360076931743e-06 1.2329326209575631e-05 1.7173803033436737e-05 5.0102066463061734e-05 1.09067765324765e-05 4.930240898900306e-05 0.00028721835291257015 0.0007503332386451459 0.00015238128535605624 -6.391111549761724e-05 -4.677072820313549e-06 -5.572104125200205e-06 2.707663268609677e-05 5.022846595129856e-05 0.00012970076559689836 0.0 0.0 0.0 0.0
|
||||||
|
0.0005943091729493132 0.0009672866630600067 0.009096489467732383 0.01304005169719466 0.01734885651081947 0.1652472792755658 0.44880261475702005 0.6329167707872334 0.5244926606398645 0.26270394857828266 -0.10487776273847933 -0.05845317239353218 0.0032135333670803676 0.003777214235598332 0.0007681993725802362 0.00011959437074006901 0.0 0.0 0.0
|
||||||
|
0.0005854549915295117 0.008715343377777027 0.015086646356161998 0.00551449475752511 0.16771008674532747 0.9262472909137329 0.16287454314633398 0.10026082406557575 0.8138824998965698 0.5734788502649438 0.5447903546528722 0.10618098607332271 -0.9103493511412221 -0.576660316279193 -0.03402023384277208 -0.0031478924709104684 0.0 0.0 0.0
|
||||||
|
-0.011510449622067839 -0.0007610595804959427 1.0172131902385016e-05 0.00448473230635448 0.2199020425072735 0.07466247888373397 0.21339517449435372 0.013531084627798973 0.04473458040783101 0.2378714243611067 0.10478901497777 0.37112701147924365 0.27817806337533985 -0.2385293501359752 -0.33578482057600856 -0.004009555340792723 0.0 0.0 0.0
|
||||||
|
4.1934884152796484e-05 0.0035902058234846823 0.0005824017329515572 0.01441762880686721 0.6293209695433368 0.09572421881003676 0.08586090788885907 0.031601835145355577 0.06121858995657405 0.07315778164682188 -0.0013308261229131521 0.012882908917780034 0.13273058077548822 0.2035107778991338 0.1961396131043037 -0.04170252478795313 0.0 0.0 0.0
|
||||||
|
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
|
||||||
|
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
|
||||||
|
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
|
||||||
|
0.0 0.0 3.196534127251379e-06 -1.1872677866681306e-06 -2.5678892066098854e-08 5.139117071436217e-09 1.1142431390092631e-06 2.0605776537608227e-06 5.297265009242829e-06 6.713907186544732e-06 2.7028644452395994e-06 1.149242737988068e-06 2.2449682976927855e-06 0.0 0.0 0.0 0.0 0.0 0.0
|
||||||
|
0.0 0.013431011504370738 0.007883426617122005 0.007935899204760883 0.005880150773602205 0.0009832099103910489 0.005414528729313218 0.0015950126575825377 0.00024127039666882992 -1.5674461809944553e-05 1.0711548076574028e-05 7.830483572860064e-06 0.00011012649333888752 0.0005497452692208139 0.0 0.0 0.0 0.0 0.0
|
||||||
|
-7.940872165606751e-05 2.276762148612182e-06 0.00010635762128769112 2.049233578255131e-05 0.00042145671490654473 0.01249692872936893 0.0020370917425772224 0.0017316344055948985 0.0006574004028558345 0.0012283310563930355 0.0014629455315045585 -4.492954039177435e-06 0.00029547002108771967 0.002683727758662211 0.004096710661285439 0.0 0.0 0.0 0.0
|
||||||
|
0.0001650881267658455 6.548635015912796e-05 3.282822556024051e-05 7.205996516588195e-05 0.00030710620226134084 0.0007279352507540159 0.000909918529220897 0.0017257383928761386 0.00047543969768972346 -0.00030462814537952123 2.7321207199326783e-05 0.00010130812246147248 5.4817489360932934e-05 0.00012640103175376577 0.00018995742264027741 0.00023929212126678798 0.0 0.0 0.0
|
||||||
|
6.489304732024981e-05 0.0011748014116558024 0.014162497237899634 0.024470256017495366 0.046651858009005745 0.46415330969555396 0.6536160620847673 0.38295932353650225 0.39318393240673155 0.2877811024545165 0.03747496490739291 0.2654106688863148 0.074634565935104 0.012330295300167044 -0.0004996457463809098 0.00023089219471653216 0.0 0.0 0.0
|
||||||
|
-0.00011090752856021898 0.0043805342288213535 0.0016927729283659975 0.012954305343473369 0.4368797400066579 0.7614408833500013 0.10944765261392181 0.0412051224385603 0.15805652281823218 0.2585893276179897 0.05949650977132904 0.30356693149425945 0.19493804255113664 0.5122323478146567 0.35279041052227494 -0.007488446744915854 0.0 0.0 0.0
|
||||||
|
4.1934884152796484e-05 0.0035902058234846823 0.0005824017329515572 0.01441762880686721 0.6293209695433368 0.09572421881003676 0.08586090788885907 0.031601835145355577 0.06121858995657405 0.07315778164682188 -0.0013308261229131521 0.012882908917780034 0.13273058077548822 0.2035107778991338 0.1961396131043037 -0.04170252478795313 0.0 0.0 0.0
|
||||||
|
-0.0008465335016788498 -9.208409992139663e-05 -1.1210629044433908e-05 0.004300763141885697 0.1800503541691201 0.016819879476467067 0.060737350690215776 0.042330087306607714 0.0007006095666399378 0.02251352126872946 0.011185142175963118 -0.02716513333374441 0.00952941322650142 0.02210443704516212 0.07011148238258197 0.057840211345517194 0.0 0.0 0.0
|
||||||
|
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
|
||||||
|
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
|
||||||
|
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
|
||||||
|
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
|
||||||
|
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
|
||||||
|
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
|
||||||
|
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
|
||||||
|
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
|
||||||
|
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
|
||||||
|
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
|
||||||
|
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
|
||||||
|
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
|
||||||
|
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
|
||||||
|
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
|
||||||
|
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
|
||||||
|
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
|
||||||
|
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
|
||||||
|
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
|
||||||
|
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
|
||||||
|
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
|
||||||
|
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
|
||||||
|
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
|
||||||
|
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
|
||||||
|
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
|
||||||
|
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
|
||||||
|
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
|
||||||
|
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
|
||||||
|
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
|
||||||
|
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
|
||||||
|
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
|
||||||
|
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
|
||||||
|
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
|
||||||
|
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
|
||||||
|
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
|
||||||
|
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
|
||||||
|
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
|
||||||
|
#
|
||||||
@ -118,4 +118,5 @@ sw Stillinger-Weber potential
|
|||||||
tersoff Tersoff potential
|
tersoff Tersoff potential
|
||||||
tersoff.mod modified Tersoff potential
|
tersoff.mod modified Tersoff potential
|
||||||
tersoff.zbl Tersoff with ZBL core
|
tersoff.zbl Tersoff with ZBL core
|
||||||
|
uf3 UF3 potential
|
||||||
vashishta Vashishta 2-body and 3-body potential
|
vashishta Vashishta 2-body and 3-body potential
|
||||||
|
|||||||
11
src/.gitignore
vendored
11
src/.gitignore
vendored
@ -169,6 +169,17 @@
|
|||||||
/rann_*.cpp
|
/rann_*.cpp
|
||||||
/rann_*.h
|
/rann_*.h
|
||||||
|
|
||||||
|
/pair_uf3.cpp
|
||||||
|
/pair_uf3.h
|
||||||
|
/uf3_bspline_basis2.cpp
|
||||||
|
/uf3_bspline_basis2.h
|
||||||
|
/uf3_bspline_basis3.cpp
|
||||||
|
/uf3_bspline_basis3.h
|
||||||
|
/uf3_pair_bspline.cpp
|
||||||
|
/uf3_pair_bspline.h
|
||||||
|
/uf3_triplet_bspline.cpp
|
||||||
|
/uf3_triplet_bspline.h
|
||||||
|
|
||||||
/compute_test_nbl.cpp
|
/compute_test_nbl.cpp
|
||||||
/compute_test_nbl.h
|
/compute_test_nbl.h
|
||||||
/pair_multi_lucy.cpp
|
/pair_multi_lucy.cpp
|
||||||
|
|||||||
1661
src/KOKKOS/pair_uf3_kokkos.cpp
Normal file
1661
src/KOKKOS/pair_uf3_kokkos.cpp
Normal file
File diff suppressed because it is too large
Load Diff
187
src/KOKKOS/pair_uf3_kokkos.h
Normal file
187
src/KOKKOS/pair_uf3_kokkos.h
Normal file
@ -0,0 +1,187 @@
|
|||||||
|
/* -*- c++ -*- ----------------------------------------------------------
|
||||||
|
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
|
||||||
|
https://www.lammps.org/, Sandia National Laboratories
|
||||||
|
LAMMPS development team: developers@lammps.org
|
||||||
|
|
||||||
|
Copyright (2003) Sandia Corporation. Under the terms of Contract
|
||||||
|
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
|
||||||
|
certain rights in this software. This software is distributed under
|
||||||
|
the GNU General Public License.
|
||||||
|
|
||||||
|
See the README file in the top-level LAMMPS directory.
|
||||||
|
------------------------------------------------------------------------- */
|
||||||
|
|
||||||
|
/* ----------------------------------------------------------------------
|
||||||
|
Contributing author: Ajinkya Hire (Univ. of Florida),
|
||||||
|
Hendrik Kraß (Univ. of Constance),
|
||||||
|
Matthias Rupp (Luxembourg Institute of Science and Technology),
|
||||||
|
Richard Hennig (Univ of Florida)
|
||||||
|
---------------------------------------------------------------------- */
|
||||||
|
|
||||||
|
#ifdef PAIR_CLASS
|
||||||
|
// clang-format off
|
||||||
|
PairStyle(uf3/kk,PairUF3Kokkos<LMPDeviceType>)
|
||||||
|
PairStyle(uf3/kk/device,PairUF3Kokkos<LMPDeviceType>)
|
||||||
|
// clang-format on
|
||||||
|
#else
|
||||||
|
|
||||||
|
#ifndef LMP_PAIR_UF3_KOKKOS_H
|
||||||
|
#define LMP_PAIR_UF3_KOKKOS_H
|
||||||
|
|
||||||
|
#include "kokkos.h"
|
||||||
|
#include "pair_kokkos.h"
|
||||||
|
#include "pair_uf3.h"
|
||||||
|
|
||||||
|
template <int NEIGHFLAG, int EVFLAG> struct TagPairUF3ComputeFullA {};
|
||||||
|
struct TagPairUF3ComputeShortNeigh {};
|
||||||
|
|
||||||
|
namespace LAMMPS_NS {
|
||||||
|
|
||||||
|
template <class DeviceType> class PairUF3Kokkos : public PairUF3 {
|
||||||
|
public:
|
||||||
|
PairUF3Kokkos(class LAMMPS *);
|
||||||
|
~PairUF3Kokkos() override;
|
||||||
|
void compute(int, int) override;
|
||||||
|
void settings(int, char **) override;
|
||||||
|
void coeff(int, char **) override;
|
||||||
|
void allocate();
|
||||||
|
void init_style() override;
|
||||||
|
void init_list(int, class NeighList *) override; // needed for ptr to full neigh list
|
||||||
|
double init_one(int, int) override; // needed for cutoff radius for neighbour list
|
||||||
|
double single(int, int, int, int, double, double, double, double &) override;
|
||||||
|
|
||||||
|
template <typename T, typename V> void copy_2d(V &d, T **h, int m, int n);
|
||||||
|
template <typename T, typename V> void copy_3d(V &d, T ***h, int m, int n, int o);
|
||||||
|
|
||||||
|
template <int NEIGHFLAG, int EVFLAG>
|
||||||
|
KOKKOS_INLINE_FUNCTION void operator()(TagPairUF3ComputeFullA<NEIGHFLAG, EVFLAG>, const int &,
|
||||||
|
EV_FLOAT &) const;
|
||||||
|
|
||||||
|
template <int NEIGHFLAG, int EVFLAG>
|
||||||
|
KOKKOS_INLINE_FUNCTION void operator()(TagPairUF3ComputeFullA<NEIGHFLAG, EVFLAG>,
|
||||||
|
const int &) const;
|
||||||
|
|
||||||
|
KOKKOS_INLINE_FUNCTION
|
||||||
|
void operator()(TagPairUF3ComputeShortNeigh, const int &) const;
|
||||||
|
|
||||||
|
enum { EnabledNeighFlags = FULL };
|
||||||
|
enum { COUL_FLAG = 0 };
|
||||||
|
typedef DeviceType device_type;
|
||||||
|
typedef ArrayTypes<DeviceType> AT;
|
||||||
|
typedef EV_FLOAT value_type;
|
||||||
|
|
||||||
|
protected:
|
||||||
|
typename AT::tdual_ffloat_2d k_cutsq;//Create a DualView, defination of tdual_ffloat_2d in kokkos_type.h
|
||||||
|
typename AT::t_ffloat_2d d_cutsq; //t_ffloat_2d = t_dev ==> Creates a new View d_cutsq
|
||||||
|
//the type of d_cutsq is decided by the Device(not host) type for the DualView k_cutsq
|
||||||
|
//Meaning the memory location of d_cutsq is the same as the Device(not host) memory location of
|
||||||
|
//k_cutsq
|
||||||
|
typedef Kokkos::DualView<F_FLOAT***, Kokkos::LayoutRight, DeviceType> tdual_ffloat_3d;
|
||||||
|
typedef Kokkos::DualView<F_FLOAT****, Kokkos::LayoutRight, DeviceType> tdual_ffloat_4d;
|
||||||
|
tdual_ffloat_3d k_cut_3b;
|
||||||
|
tdual_ffloat_4d k_min_cut_3b;
|
||||||
|
typename tdual_ffloat_3d::t_dev d_cut_3b;
|
||||||
|
typename tdual_ffloat_4d::t_dev d_min_cut_3b;
|
||||||
|
template <typename TYPE> void destroy_3d(TYPE data, typename TYPE::value_type*** &array);
|
||||||
|
template <typename TYPE> void destroy_4d(TYPE data, typename TYPE::value_type**** &array);
|
||||||
|
Kokkos::View<F_FLOAT **, LMPDeviceType::array_layout, LMPDeviceType> /*d_cutsq,*/ d_cut_3b_list;
|
||||||
|
//Kokkos::View<F_FLOAT ***, LMPDeviceType::array_layout, LMPDeviceType> d_cut_3b;
|
||||||
|
|
||||||
|
Kokkos::View<F_FLOAT **, LMPDeviceType::array_layout, LMPDeviceType> d_coefficients_2b;
|
||||||
|
Kokkos::View<F_FLOAT **, LMPDeviceType::array_layout, LMPDeviceType> d_dncoefficients_2b;
|
||||||
|
Kokkos::View<F_FLOAT **, LMPDeviceType::array_layout, LMPDeviceType> d_n2b_knot;
|
||||||
|
Kokkos::View<F_FLOAT *, LMPDeviceType::array_layout, LMPDeviceType> d_n2b_knot_spacings;
|
||||||
|
Kokkos::View<int **, LMPDeviceType::array_layout, LMPDeviceType> map2b;
|
||||||
|
Kokkos::View<F_FLOAT[4][4], LMPDeviceType::array_layout, LMPDeviceType> constants;
|
||||||
|
Kokkos::View<F_FLOAT[3][3], LMPDeviceType::array_layout, LMPDeviceType> dnconstants;
|
||||||
|
Kokkos::View<F_FLOAT ***, LMPDeviceType::array_layout, LMPDeviceType> d_n3b_knot_matrix;
|
||||||
|
Kokkos::View<F_FLOAT ****, LMPDeviceType::array_layout, LMPDeviceType> d_coefficients_3b;
|
||||||
|
Kokkos::View<F_FLOAT *****, LMPDeviceType::array_layout, LMPDeviceType> d_dncoefficients_3b;
|
||||||
|
Kokkos::View<F_FLOAT **, LMPDeviceType::array_layout, LMPDeviceType> d_n3b_knot_spacings;
|
||||||
|
Kokkos::View<F_FLOAT **, LMPDeviceType::array_layout, LMPDeviceType> d_n3b_knot_matrix_spacings;
|
||||||
|
Kokkos::View<int ***, LMPDeviceType::array_layout, LMPDeviceType> map3b;
|
||||||
|
|
||||||
|
Kokkos::View<F_FLOAT **[16], LMPDeviceType::array_layout, LMPDeviceType> constants_2b;
|
||||||
|
Kokkos::View<F_FLOAT **[9], LMPDeviceType::array_layout, LMPDeviceType> dnconstants_2b;
|
||||||
|
Kokkos::View<F_FLOAT ***[16], LMPDeviceType::array_layout, LMPDeviceType> constants_3b;
|
||||||
|
Kokkos::View<F_FLOAT ***[9], LMPDeviceType::array_layout, LMPDeviceType> dnconstants_3b;
|
||||||
|
|
||||||
|
std::vector<F_FLOAT> get_constants(double *knots, double coefficient);
|
||||||
|
std::vector<F_FLOAT> get_dnconstants(double *knots, double coefficient);
|
||||||
|
|
||||||
|
int coefficients_created = 0;
|
||||||
|
void create_coefficients();
|
||||||
|
void create_3b_coefficients();
|
||||||
|
void create_2b_coefficients();
|
||||||
|
std::vector<F_FLOAT> get_coefficients(const double *knots, const double coefficient) const;
|
||||||
|
std::vector<F_FLOAT> get_dncoefficients(const double *knots, const double coefficient) const;
|
||||||
|
|
||||||
|
template <int EVFLAG>
|
||||||
|
void twobody(const int itype, const int jtype, const F_FLOAT r, F_FLOAT &evdwl,
|
||||||
|
F_FLOAT &fpair) const;
|
||||||
|
template <int EVFLAG>
|
||||||
|
void threebody(const int itype, const int jtype, const int ktype, const F_FLOAT value_rij,
|
||||||
|
const F_FLOAT value_rik, const F_FLOAT value_rjk, F_FLOAT &evdwl3,
|
||||||
|
F_FLOAT (&fforce)[3]) const;
|
||||||
|
|
||||||
|
template <int NEIGHFLAG>
|
||||||
|
KOKKOS_INLINE_FUNCTION void
|
||||||
|
ev_tally(EV_FLOAT &ev, const int &i, const int &j, const F_FLOAT &epair, const F_FLOAT &fpair,
|
||||||
|
const F_FLOAT &delx, const F_FLOAT &dely, const F_FLOAT &delz) const;
|
||||||
|
|
||||||
|
template <int NEIGHFLAG>
|
||||||
|
KOKKOS_INLINE_FUNCTION void ev_tally3(EV_FLOAT &ev, const int &i, const int &j, int &k,
|
||||||
|
const F_FLOAT &evdwl, const F_FLOAT &ecoul, F_FLOAT *fj,
|
||||||
|
F_FLOAT *fk, F_FLOAT *drji, F_FLOAT *drki) const;
|
||||||
|
|
||||||
|
typename AT::t_x_array_randomread x;
|
||||||
|
typename AT::t_f_array f;
|
||||||
|
typename AT::t_tagint_1d tag;
|
||||||
|
typename AT::t_int_1d_randomread type;
|
||||||
|
|
||||||
|
DAT::tdual_efloat_1d k_eatom;
|
||||||
|
DAT::tdual_virial_array k_vatom;
|
||||||
|
typename AT::t_efloat_1d d_eatom;
|
||||||
|
typename AT::t_virial_array d_vatom;
|
||||||
|
|
||||||
|
using ScatterFType = Kokkos::Experimental::ScatterView<F_FLOAT *[3], Kokkos::LayoutRight,
|
||||||
|
typename DeviceType::memory_space>;
|
||||||
|
ScatterFType fscatter;
|
||||||
|
using ScatterVType = Kokkos::Experimental::ScatterView<F_FLOAT *[6], Kokkos::LayoutRight,
|
||||||
|
typename DeviceType::memory_space>;
|
||||||
|
ScatterVType vscatter;
|
||||||
|
using ScatterCVType = Kokkos::Experimental::ScatterView<F_FLOAT *[9], Kokkos::LayoutRight,
|
||||||
|
typename DeviceType::memory_space>;
|
||||||
|
ScatterCVType cvscatter;
|
||||||
|
using ScatterEType = Kokkos::Experimental::ScatterView<E_FLOAT *, LMPDeviceType::array_layout,
|
||||||
|
typename DeviceType::memory_space>;
|
||||||
|
ScatterEType escatter;
|
||||||
|
|
||||||
|
typename AT::t_neighbors_2d d_neighbors;
|
||||||
|
typename AT::t_int_1d_randomread d_ilist;
|
||||||
|
typename AT::t_int_1d_randomread d_numneigh;
|
||||||
|
|
||||||
|
int neighflag, newton_pair;
|
||||||
|
int nlocal, nall, eflag, vflag;
|
||||||
|
|
||||||
|
int inum;
|
||||||
|
Kokkos::View<int **, DeviceType> d_neighbors_short;
|
||||||
|
Kokkos::View<int *, DeviceType> d_numneigh_short;
|
||||||
|
|
||||||
|
friend void pair_virial_fdotr_compute<PairUF3Kokkos>(PairUF3Kokkos *);
|
||||||
|
};
|
||||||
|
|
||||||
|
KOKKOS_INLINE_FUNCTION int min(int i, int j)
|
||||||
|
{
|
||||||
|
return i < j ? i : j;
|
||||||
|
}
|
||||||
|
KOKKOS_INLINE_FUNCTION int max(int i, int j)
|
||||||
|
{
|
||||||
|
return i > j ? i : j;
|
||||||
|
}
|
||||||
|
|
||||||
|
} // namespace LAMMPS_NS
|
||||||
|
|
||||||
|
#endif
|
||||||
|
#endif
|
||||||
|
|
||||||
1984
src/ML-UF3/pair_uf3.cpp
Normal file
1984
src/ML-UF3/pair_uf3.cpp
Normal file
File diff suppressed because it is too large
Load Diff
95
src/ML-UF3/pair_uf3.h
Normal file
95
src/ML-UF3/pair_uf3.h
Normal file
@ -0,0 +1,95 @@
|
|||||||
|
/* -*- c++ -*- ----------------------------------------------------------
|
||||||
|
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
|
||||||
|
https://www.lammps.org/, Sandia National Laboratories
|
||||||
|
LAMMPS development team: developers@lammps.org
|
||||||
|
|
||||||
|
Copyright (2003) Sandia Corporation. Under the terms of Contract
|
||||||
|
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
|
||||||
|
certain rights in this software. This software is distributed under
|
||||||
|
the GNU General Public License.
|
||||||
|
|
||||||
|
See the README file in the top-level LAMMPS directory.
|
||||||
|
------------------------------------------------------------------------- */
|
||||||
|
|
||||||
|
/* ----------------------------------------------------------------------
|
||||||
|
Contributing author: Ajinkya Hire (Univ. of Florida),
|
||||||
|
Hendrik Kraß (Univ. of Constance),
|
||||||
|
Matthias Rupp (Luxembourg Institute of Science and Technology),
|
||||||
|
Richard Hennig (Univ of Florida)
|
||||||
|
---------------------------------------------------------------------- */
|
||||||
|
|
||||||
|
#ifdef PAIR_CLASS
|
||||||
|
// clang-format off
|
||||||
|
PairStyle(uf3,PairUF3);
|
||||||
|
// clang-format on
|
||||||
|
#else
|
||||||
|
|
||||||
|
#ifndef LMP_PAIR_UF3_H
|
||||||
|
#define LMP_PAIR_UF3_H
|
||||||
|
|
||||||
|
#include "pair.h"
|
||||||
|
|
||||||
|
namespace LAMMPS_NS {
|
||||||
|
|
||||||
|
class PairUF3 : public Pair {
|
||||||
|
public:
|
||||||
|
PairUF3(class LAMMPS *);
|
||||||
|
~PairUF3() override;
|
||||||
|
void compute(int, int) override;
|
||||||
|
void settings(int, char **) override;
|
||||||
|
void coeff(int, char **) override;
|
||||||
|
void init_style() override;
|
||||||
|
void init_list(int, class NeighList *) override; // needed for ptr to full neigh list
|
||||||
|
double init_one(int, int) override; // needed for cutoff radius for neighbour list
|
||||||
|
double single(int, int, int, int, double, double, double, double &) override;
|
||||||
|
|
||||||
|
double memory_usage() override;
|
||||||
|
|
||||||
|
protected:
|
||||||
|
int ***setflag_3b, **knot_spacing_type_2b, ***knot_spacing_type_3b;
|
||||||
|
double **cut, ***cut_3b, **cut_3b_list, ****min_cut_3b;
|
||||||
|
double **knot_spacing_2b, ****knot_spacing_3b;
|
||||||
|
|
||||||
|
double ***n2b_knots_array, ***n2b_coeff_array;
|
||||||
|
int **n2b_knots_array_size, **n2b_coeff_array_size;
|
||||||
|
double ****cached_constants_2b, ****cached_constants_2b_deri;
|
||||||
|
|
||||||
|
int ***map_3b;
|
||||||
|
double ***n3b_knots_array, ****n3b_coeff_array;
|
||||||
|
int **n3b_knots_array_size, **n3b_coeff_array_size;
|
||||||
|
double ****coeff_for_der_jk, ****coeff_for_der_ik,****coeff_for_der_ij;
|
||||||
|
double ****cached_constants_3b, ****cached_constants_3b_deri;
|
||||||
|
|
||||||
|
int *neighshort, maxshort; // short neighbor list array for 3body interaction
|
||||||
|
|
||||||
|
void uf3_read_unified_pot_file(char *potf_name);
|
||||||
|
void communicate();
|
||||||
|
int bsplines_created;
|
||||||
|
bool pot_3b;
|
||||||
|
virtual void allocate();
|
||||||
|
void create_bsplines();
|
||||||
|
void create_cached_constants_2b();
|
||||||
|
void create_cached_constants_3b();
|
||||||
|
|
||||||
|
int get_starting_index_uniform_2b(int i, int j, double r);
|
||||||
|
int get_starting_index_uniform_3b(int i, int j, int k, double r, int knot_dim);
|
||||||
|
|
||||||
|
int get_starting_index_nonuniform_2b(int i, int j, double r);
|
||||||
|
int get_starting_index_nonuniform_3b(int i, int j, int k, double r, int knot_dim);
|
||||||
|
|
||||||
|
int (PairUF3::*get_starting_index_2b)(int i, int j, double r);
|
||||||
|
int (PairUF3::*get_starting_index_3b)(int i, int j, int k, double r, int knot_dim);
|
||||||
|
|
||||||
|
int nbody_flag = 3;
|
||||||
|
int max_num_knots_2b = 0;
|
||||||
|
int max_num_coeff_2b = 0;
|
||||||
|
int max_num_knots_3b = 0;
|
||||||
|
int max_num_coeff_3b = 0;
|
||||||
|
int tot_interaction_count_3b = 0;
|
||||||
|
};
|
||||||
|
|
||||||
|
} // namespace LAMMPS_NS
|
||||||
|
|
||||||
|
#endif
|
||||||
|
#endif
|
||||||
|
|
||||||
111
src/ML-UF3/uf3_bspline_basis2.cpp
Normal file
111
src/ML-UF3/uf3_bspline_basis2.cpp
Normal file
@ -0,0 +1,111 @@
|
|||||||
|
// clang-format off
|
||||||
|
/* ----------------------------------------------------------------------
|
||||||
|
lammps - large-scale atomic/molecular massively parallel simulator
|
||||||
|
https://www.lammps.org/, sandia national laboratories
|
||||||
|
lammps development team: developers@lammps.org
|
||||||
|
|
||||||
|
copyright (2003) sandia corporation. under the terms of contract
|
||||||
|
de-ac04-94al85000 with sandia corporation, the u.s. government retains
|
||||||
|
certain rights in this software. this software is distributed under
|
||||||
|
the gnu general public license.
|
||||||
|
|
||||||
|
see the readme file in the top-level lammps directory.
|
||||||
|
------------------------------------------------------------------------- */
|
||||||
|
|
||||||
|
#include "uf3_bspline_basis2.h"
|
||||||
|
|
||||||
|
#include "math_special.h"
|
||||||
|
|
||||||
|
using namespace LAMMPS_NS;
|
||||||
|
using MathSpecial::square;
|
||||||
|
|
||||||
|
// Constructor
|
||||||
|
// Initializes coefficients and knots
|
||||||
|
// Requires [knots] to have length 4
|
||||||
|
uf3_bspline_basis2::uf3_bspline_basis2(LAMMPS *ulmp, const double *knots, double coefficient)
|
||||||
|
{
|
||||||
|
lmp = ulmp;
|
||||||
|
|
||||||
|
double c0, c1, c2;
|
||||||
|
|
||||||
|
c0 = coefficient
|
||||||
|
* (square(knots[0])
|
||||||
|
/ (square(knots[0]) - knots[0] * knots[1] - knots[0] * knots[2] + knots[1] * knots[2]));
|
||||||
|
c1 = coefficient *
|
||||||
|
(-2.0 * knots[0] /
|
||||||
|
(square(knots[0]) - knots[0] * knots[1] - knots[0] * knots[2] + knots[1] * knots[2]));
|
||||||
|
c2 = coefficient *
|
||||||
|
(1.0 / (square(knots[0]) - knots[0] * knots[1] - knots[0] * knots[2] + knots[1] * knots[2]));
|
||||||
|
//constants.push_back(c0);
|
||||||
|
//constants.push_back(c1);
|
||||||
|
//constants.push_back(c2);
|
||||||
|
constants[0] = c0;
|
||||||
|
constants[1] = c1;
|
||||||
|
constants[2] = c2;
|
||||||
|
c0 = coefficient *
|
||||||
|
(-knots[1] * knots[3] /
|
||||||
|
(square(knots[1]) - knots[1] * knots[2] - knots[1] * knots[3] + knots[2] * knots[3]) -
|
||||||
|
knots[0] * knots[2] /
|
||||||
|
(knots[0] * knots[1] - knots[0] * knots[2] - knots[1] * knots[2] + square(knots[2])));
|
||||||
|
c1 = coefficient *
|
||||||
|
(knots[1] /
|
||||||
|
(square(knots[1]) - knots[1] * knots[2] - knots[1] * knots[3] + knots[2] * knots[3]) +
|
||||||
|
knots[3] /
|
||||||
|
(square(knots[1]) - knots[1] * knots[2] - knots[1] * knots[3] + knots[2] * knots[3]) +
|
||||||
|
knots[0] /
|
||||||
|
(knots[0] * knots[1] - knots[0] * knots[2] - knots[1] * knots[2] + square(knots[2])) +
|
||||||
|
knots[2] /
|
||||||
|
(knots[0] * knots[1] - knots[0] * knots[2] - knots[1] * knots[2] + square(knots[2])));
|
||||||
|
c2 = coefficient *
|
||||||
|
(-1.0 / (square(knots[1]) - knots[1] * knots[2] - knots[1] * knots[3] + knots[2] * knots[3]) -
|
||||||
|
1.0 / (knots[0] * knots[1] - knots[0] * knots[2] - knots[1] * knots[2] + square(knots[2])));
|
||||||
|
//constants.push_back(c0);
|
||||||
|
//constants.push_back(c1);
|
||||||
|
//constants.push_back(c2);
|
||||||
|
constants[3] = c0;
|
||||||
|
constants[4] = c1;
|
||||||
|
constants[5] = c2;
|
||||||
|
c0 = coefficient *
|
||||||
|
(square(knots[3]) /
|
||||||
|
(knots[1] * knots[2] - knots[1] * knots[3] - knots[2] * knots[3] + square(knots[3])));
|
||||||
|
c1 = coefficient *
|
||||||
|
(-2.0 * knots[3] /
|
||||||
|
(knots[1] * knots[2] - knots[1] * knots[3] - knots[2] * knots[3] + square(knots[3])));
|
||||||
|
c2 = coefficient *
|
||||||
|
(1.0 / (knots[1] * knots[2] - knots[1] * knots[3] - knots[2] * knots[3] + square(knots[3])));
|
||||||
|
//constants.push_back(c0);
|
||||||
|
//constants.push_back(c1);
|
||||||
|
//constants.push_back(c2);
|
||||||
|
constants[6] = c0;
|
||||||
|
constants[7] = c1;
|
||||||
|
constants[8] = c2;
|
||||||
|
}
|
||||||
|
|
||||||
|
uf3_bspline_basis2::~uf3_bspline_basis2() {}
|
||||||
|
|
||||||
|
// Evaluate outer-left part of spline
|
||||||
|
double uf3_bspline_basis2::eval0(double rsq, double r)
|
||||||
|
{
|
||||||
|
return rsq * constants[2] + r * constants[1] + constants[0];
|
||||||
|
}
|
||||||
|
|
||||||
|
// Evaluate center-left part of spline
|
||||||
|
double uf3_bspline_basis2::eval1(double rsq, double r)
|
||||||
|
{
|
||||||
|
return rsq * constants[5] + r * constants[4] + constants[3];
|
||||||
|
}
|
||||||
|
|
||||||
|
// Evaluate center-right part of spline
|
||||||
|
double uf3_bspline_basis2::eval2(double rsq, double r)
|
||||||
|
{
|
||||||
|
return rsq * constants[8] + r * constants[7] + constants[6];
|
||||||
|
}
|
||||||
|
|
||||||
|
double uf3_bspline_basis2::memory_usage()
|
||||||
|
{
|
||||||
|
double bytes = 0;
|
||||||
|
|
||||||
|
bytes += (double)9*sizeof(double);
|
||||||
|
|
||||||
|
return bytes;
|
||||||
|
}
|
||||||
41
src/ML-UF3/uf3_bspline_basis2.h
Normal file
41
src/ML-UF3/uf3_bspline_basis2.h
Normal file
@ -0,0 +1,41 @@
|
|||||||
|
// clang-format off
|
||||||
|
/* ----------------------------------------------------------------------
|
||||||
|
lammps - large-scale atomic/molecular massively parallel simulator
|
||||||
|
https://www.lammps.org/, sandia national laboratories
|
||||||
|
lammps development team: developers@lammps.org
|
||||||
|
|
||||||
|
copyright (2003) sandia corporation. under the terms of contract
|
||||||
|
de-ac04-94al85000 with sandia corporation, the u.s. government retains
|
||||||
|
certain rights in this software. this software is distributed under
|
||||||
|
the gnu general public license.
|
||||||
|
|
||||||
|
see the readme file in the top-level lammps directory.
|
||||||
|
------------------------------------------------------------------------- */
|
||||||
|
#include "pointers.h"
|
||||||
|
|
||||||
|
#include <vector>
|
||||||
|
|
||||||
|
#ifndef UF3_BSPLINE_BASIS2_H
|
||||||
|
#define UF3_BSPLINE_BASIS2_H
|
||||||
|
|
||||||
|
namespace LAMMPS_NS {
|
||||||
|
|
||||||
|
class uf3_bspline_basis2 {
|
||||||
|
private:
|
||||||
|
LAMMPS *lmp;
|
||||||
|
//std::vector<double> constants;
|
||||||
|
|
||||||
|
public:
|
||||||
|
uf3_bspline_basis2(LAMMPS *ulmp, const double *knots, double coefficient);
|
||||||
|
~uf3_bspline_basis2();
|
||||||
|
//std::vector<double> constants;
|
||||||
|
double constants[9] = {};
|
||||||
|
double eval0(double, double);
|
||||||
|
double eval1(double, double);
|
||||||
|
double eval2(double, double);
|
||||||
|
|
||||||
|
double memory_usage();
|
||||||
|
};
|
||||||
|
|
||||||
|
} // namespace LAMMPS_NS
|
||||||
|
#endif
|
||||||
355
src/ML-UF3/uf3_bspline_basis3.cpp
Normal file
355
src/ML-UF3/uf3_bspline_basis3.cpp
Normal file
@ -0,0 +1,355 @@
|
|||||||
|
// clang-format off
|
||||||
|
/* ----------------------------------------------------------------------
|
||||||
|
lammps - large-scale atomic/molecular massively parallel simulator
|
||||||
|
https://www.lammps.org/, sandia national laboratories
|
||||||
|
lammps development team: developers@lammps.org
|
||||||
|
|
||||||
|
copyright (2003) sandia corporation. under the terms of contract
|
||||||
|
de-ac04-94al85000 with sandia corporation, the u.s. government retains
|
||||||
|
certain rights in this software. this software is distributed under
|
||||||
|
the gnu general public license.
|
||||||
|
|
||||||
|
see the readme file in the top-level lammps directory.
|
||||||
|
------------------------------------------------------------------------- */
|
||||||
|
|
||||||
|
#include "uf3_bspline_basis3.h"
|
||||||
|
|
||||||
|
#include "math_special.h"
|
||||||
|
|
||||||
|
using namespace LAMMPS_NS;
|
||||||
|
using MathSpecial::cube;
|
||||||
|
using MathSpecial::square;
|
||||||
|
|
||||||
|
// Constructor
|
||||||
|
// Initializes coefficients and knots
|
||||||
|
// [knots] needs to have length 4
|
||||||
|
uf3_bspline_basis3::uf3_bspline_basis3(LAMMPS *ulmp, const double *knots, double coefficient)
|
||||||
|
{
|
||||||
|
lmp = ulmp;
|
||||||
|
|
||||||
|
double c0, c1, c2, c3;
|
||||||
|
|
||||||
|
c0 = coefficient *
|
||||||
|
(-cube(knots[0]) /
|
||||||
|
(-cube(knots[0]) + square(knots[0]) * knots[1] + square(knots[0]) * knots[2] +
|
||||||
|
square(knots[0]) * knots[3] - knots[0] * knots[1] * knots[2] -
|
||||||
|
knots[0] * knots[1] * knots[3] - knots[0] * knots[2] * knots[3] +
|
||||||
|
knots[1] * knots[2] * knots[3]));
|
||||||
|
c1 = coefficient *
|
||||||
|
(3.0 * square(knots[0]) /
|
||||||
|
(-cube(knots[0]) + square(knots[0]) * knots[1] + square(knots[0]) * knots[2] +
|
||||||
|
square(knots[0]) * knots[3] - knots[0] * knots[1] * knots[2] -
|
||||||
|
knots[0] * knots[1] * knots[3] - knots[0] * knots[2] * knots[3] +
|
||||||
|
knots[1] * knots[2] * knots[3]));
|
||||||
|
c2 = coefficient *
|
||||||
|
(-3.0 * knots[0] /
|
||||||
|
(-cube(knots[0]) + square(knots[0]) * knots[1] + square(knots[0]) * knots[2] +
|
||||||
|
square(knots[0]) * knots[3] - knots[0] * knots[1] * knots[2] -
|
||||||
|
knots[0] * knots[1] * knots[3] - knots[0] * knots[2] * knots[3] +
|
||||||
|
knots[1] * knots[2] * knots[3]));
|
||||||
|
c3 = coefficient *
|
||||||
|
(1.0 /
|
||||||
|
(-cube(knots[0]) + square(knots[0]) * knots[1] + square(knots[0]) * knots[2] +
|
||||||
|
square(knots[0]) * knots[3] - knots[0] * knots[1] * knots[2] -
|
||||||
|
knots[0] * knots[1] * knots[3] - knots[0] * knots[2] * knots[3] +
|
||||||
|
knots[1] * knots[2] * knots[3]));
|
||||||
|
//constants.push_back(c0);
|
||||||
|
//constants.push_back(c1);
|
||||||
|
//constants.push_back(c2);
|
||||||
|
//constants.push_back(c3);
|
||||||
|
constants[0] = c0;
|
||||||
|
constants[1] = c1;
|
||||||
|
constants[2] = c2;
|
||||||
|
constants[3] = c3;
|
||||||
|
c0 = coefficient *
|
||||||
|
(square(knots[1]) * knots[4] /
|
||||||
|
(-cube(knots[1]) + square(knots[1]) * knots[2] + square(knots[1]) * knots[3] +
|
||||||
|
square(knots[1]) * knots[4] - knots[1] * knots[2] * knots[3] -
|
||||||
|
knots[1] * knots[2] * knots[4] - knots[1] * knots[3] * knots[4] +
|
||||||
|
knots[2] * knots[3] * knots[4]) +
|
||||||
|
square(knots[0]) * knots[2] /
|
||||||
|
(-square(knots[0]) * knots[1] + square(knots[0]) * knots[2] +
|
||||||
|
knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] -
|
||||||
|
knots[0] * square(knots[2]) - knots[0] * knots[2] * knots[3] -
|
||||||
|
knots[1] * knots[2] * knots[3] + square(knots[2]) * knots[3]) +
|
||||||
|
knots[0] * knots[1] * knots[3] /
|
||||||
|
(-knots[0] * square(knots[1]) + knots[0] * knots[1] * knots[2] +
|
||||||
|
knots[0] * knots[1] * knots[3] - knots[0] * knots[2] * knots[3] +
|
||||||
|
square(knots[1]) * knots[3] - knots[1] * knots[2] * knots[3] -
|
||||||
|
knots[1] * square(knots[3]) + knots[2] * square(knots[3])));
|
||||||
|
c1 = coefficient *
|
||||||
|
(-square(knots[1]) /
|
||||||
|
(-cube(knots[1]) + square(knots[1]) * knots[2] + square(knots[1]) * knots[3] +
|
||||||
|
square(knots[1]) * knots[4] - knots[1] * knots[2] * knots[3] -
|
||||||
|
knots[1] * knots[2] * knots[4] - knots[1] * knots[3] * knots[4] +
|
||||||
|
knots[2] * knots[3] * knots[4]) -
|
||||||
|
2.0 * knots[1] * knots[4] /
|
||||||
|
(-cube(knots[1]) + square(knots[1]) * knots[2] + square(knots[1]) * knots[3] +
|
||||||
|
square(knots[1]) * knots[4] - knots[1] * knots[2] * knots[3] -
|
||||||
|
knots[1] * knots[2] * knots[4] - knots[1] * knots[3] * knots[4] +
|
||||||
|
knots[2] * knots[3] * knots[4]) -
|
||||||
|
square(knots[0]) /
|
||||||
|
(-square(knots[0]) * knots[1] + square(knots[0]) * knots[2] +
|
||||||
|
knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] -
|
||||||
|
knots[0] * square(knots[2]) - knots[0] * knots[2] * knots[3] -
|
||||||
|
knots[1] * knots[2] * knots[3] + square(knots[2]) * knots[3]) -
|
||||||
|
2.0 * knots[0] * knots[2] /
|
||||||
|
(-square(knots[0]) * knots[1] + square(knots[0]) * knots[2] +
|
||||||
|
knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] -
|
||||||
|
knots[0] * square(knots[2]) - knots[0] * knots[2] * knots[3] -
|
||||||
|
knots[1] * knots[2] * knots[3] + square(knots[2]) * knots[3]) -
|
||||||
|
knots[0] * knots[1] /
|
||||||
|
(-knots[0] * square(knots[1]) + knots[0] * knots[1] * knots[2] +
|
||||||
|
knots[0] * knots[1] * knots[3] - knots[0] * knots[2] * knots[3] +
|
||||||
|
square(knots[1]) * knots[3] - knots[1] * knots[2] * knots[3] -
|
||||||
|
knots[1] * square(knots[3]) + knots[2] * square(knots[3])) -
|
||||||
|
knots[0] * knots[3] /
|
||||||
|
(-knots[0] * square(knots[1]) + knots[0] * knots[1] * knots[2] +
|
||||||
|
knots[0] * knots[1] * knots[3] - knots[0] * knots[2] * knots[3] +
|
||||||
|
square(knots[1]) * knots[3] - knots[1] * knots[2] * knots[3] -
|
||||||
|
knots[1] * square(knots[3]) + knots[2] * square(knots[3])) -
|
||||||
|
knots[1] * knots[3] /
|
||||||
|
(-knots[0] * square(knots[1]) + knots[0] * knots[1] * knots[2] +
|
||||||
|
knots[0] * knots[1] * knots[3] - knots[0] * knots[2] * knots[3] +
|
||||||
|
square(knots[1]) * knots[3] - knots[1] * knots[2] * knots[3] -
|
||||||
|
knots[1] * square(knots[3]) + knots[2] * square(knots[3])));
|
||||||
|
c2 = coefficient *
|
||||||
|
(2.0 * knots[1] /
|
||||||
|
(-cube(knots[1]) + square(knots[1]) * knots[2] + square(knots[1]) * knots[3] +
|
||||||
|
square(knots[1]) * knots[4] - knots[1] * knots[2] * knots[3] -
|
||||||
|
knots[1] * knots[2] * knots[4] - knots[1] * knots[3] * knots[4] +
|
||||||
|
knots[2] * knots[3] * knots[4]) +
|
||||||
|
knots[4] /
|
||||||
|
(-cube(knots[1]) + square(knots[1]) * knots[2] + square(knots[1]) * knots[3] +
|
||||||
|
square(knots[1]) * knots[4] - knots[1] * knots[2] * knots[3] -
|
||||||
|
knots[1] * knots[2] * knots[4] - knots[1] * knots[3] * knots[4] +
|
||||||
|
knots[2] * knots[3] * knots[4]) +
|
||||||
|
2.0 * knots[0] /
|
||||||
|
(-square(knots[0]) * knots[1] + square(knots[0]) * knots[2] +
|
||||||
|
knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] -
|
||||||
|
knots[0] * square(knots[2]) - knots[0] * knots[2] * knots[3] -
|
||||||
|
knots[1] * knots[2] * knots[3] + square(knots[2]) * knots[3]) +
|
||||||
|
knots[2] /
|
||||||
|
(-square(knots[0]) * knots[1] + square(knots[0]) * knots[2] +
|
||||||
|
knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] -
|
||||||
|
knots[0] * square(knots[2]) - knots[0] * knots[2] * knots[3] -
|
||||||
|
knots[1] * knots[2] * knots[3] + square(knots[2]) * knots[3]) +
|
||||||
|
knots[0] /
|
||||||
|
(-knots[0] * square(knots[1]) + knots[0] * knots[1] * knots[2] +
|
||||||
|
knots[0] * knots[1] * knots[3] - knots[0] * knots[2] * knots[3] +
|
||||||
|
square(knots[1]) * knots[3] - knots[1] * knots[2] * knots[3] -
|
||||||
|
knots[1] * square(knots[3]) + knots[2] * square(knots[3])) +
|
||||||
|
knots[1] /
|
||||||
|
(-knots[0] * square(knots[1]) + knots[0] * knots[1] * knots[2] +
|
||||||
|
knots[0] * knots[1] * knots[3] - knots[0] * knots[2] * knots[3] +
|
||||||
|
square(knots[1]) * knots[3] - knots[1] * knots[2] * knots[3] -
|
||||||
|
knots[1] * square(knots[3]) + knots[2] * square(knots[3])) +
|
||||||
|
knots[3] /
|
||||||
|
(-knots[0] * square(knots[1]) + knots[0] * knots[1] * knots[2] +
|
||||||
|
knots[0] * knots[1] * knots[3] - knots[0] * knots[2] * knots[3] +
|
||||||
|
square(knots[1]) * knots[3] - knots[1] * knots[2] * knots[3] -
|
||||||
|
knots[1] * square(knots[3]) + knots[2] * square(knots[3])));
|
||||||
|
c3 = coefficient *
|
||||||
|
(-1.0 /
|
||||||
|
(-cube(knots[1]) + square(knots[1]) * knots[2] + square(knots[1]) * knots[3] +
|
||||||
|
square(knots[1]) * knots[4] - knots[1] * knots[2] * knots[3] -
|
||||||
|
knots[1] * knots[2] * knots[4] - knots[1] * knots[3] * knots[4] +
|
||||||
|
knots[2] * knots[3] * knots[4]) -
|
||||||
|
1.0 /
|
||||||
|
(-square(knots[0]) * knots[1] + square(knots[0]) * knots[2] +
|
||||||
|
knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] -
|
||||||
|
knots[0] * square(knots[2]) - knots[0] * knots[2] * knots[3] -
|
||||||
|
knots[1] * knots[2] * knots[3] + square(knots[2]) * knots[3]) -
|
||||||
|
1.0 /
|
||||||
|
(-knots[0] * square(knots[1]) + knots[0] * knots[1] * knots[2] +
|
||||||
|
knots[0] * knots[1] * knots[3] - knots[0] * knots[2] * knots[3] +
|
||||||
|
square(knots[1]) * knots[3] - knots[1] * knots[2] * knots[3] -
|
||||||
|
knots[1] * square(knots[3]) + knots[2] * square(knots[3])));
|
||||||
|
//constants.push_back(c0);
|
||||||
|
//constants.push_back(c1);
|
||||||
|
//constants.push_back(c2);
|
||||||
|
//constants.push_back(c3);
|
||||||
|
constants[4] = c0;
|
||||||
|
constants[5] = c1;
|
||||||
|
constants[6] = c2;
|
||||||
|
constants[7] = c3;
|
||||||
|
c0 = coefficient *
|
||||||
|
(-knots[0] * square(knots[3]) /
|
||||||
|
(-knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] +
|
||||||
|
knots[0] * knots[2] * knots[3] - knots[0] * square(knots[3]) +
|
||||||
|
knots[1] * knots[2] * knots[3] - knots[1] * square(knots[3]) -
|
||||||
|
knots[2] * square(knots[3]) + cube(knots[3])) -
|
||||||
|
knots[1] * knots[3] * knots[4] /
|
||||||
|
(-square(knots[1]) * knots[2] + square(knots[1]) * knots[3] +
|
||||||
|
knots[1] * knots[2] * knots[3] + knots[1] * knots[2] * knots[4] -
|
||||||
|
knots[1] * square(knots[3]) - knots[1] * knots[3] * knots[4] -
|
||||||
|
knots[2] * knots[3] * knots[4] + square(knots[3]) * knots[4]) -
|
||||||
|
knots[2] * square(knots[4]) /
|
||||||
|
(-knots[1] * square(knots[2]) + knots[1] * knots[2] * knots[3] +
|
||||||
|
knots[1] * knots[2] * knots[4] - knots[1] * knots[3] * knots[4] +
|
||||||
|
square(knots[2]) * knots[4] - knots[2] * knots[3] * knots[4] -
|
||||||
|
knots[2] * square(knots[4]) + knots[3] * square(knots[4])));
|
||||||
|
c1 = coefficient *
|
||||||
|
(2.0 * knots[0] * knots[3] /
|
||||||
|
(-knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] +
|
||||||
|
knots[0] * knots[2] * knots[3] - knots[0] * square(knots[3]) +
|
||||||
|
knots[1] * knots[2] * knots[3] - knots[1] * square(knots[3]) -
|
||||||
|
knots[2] * square(knots[3]) + cube(knots[3])) +
|
||||||
|
square(knots[3]) /
|
||||||
|
(-knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] +
|
||||||
|
knots[0] * knots[2] * knots[3] - knots[0] * square(knots[3]) +
|
||||||
|
knots[1] * knots[2] * knots[3] - knots[1] * square(knots[3]) -
|
||||||
|
knots[2] * square(knots[3]) + cube(knots[3])) +
|
||||||
|
knots[1] * knots[3] /
|
||||||
|
(-square(knots[1]) * knots[2] + square(knots[1]) * knots[3] +
|
||||||
|
knots[1] * knots[2] * knots[3] + knots[1] * knots[2] * knots[4] -
|
||||||
|
knots[1] * square(knots[3]) - knots[1] * knots[3] * knots[4] -
|
||||||
|
knots[2] * knots[3] * knots[4] + square(knots[3]) * knots[4]) +
|
||||||
|
knots[1] * knots[4] /
|
||||||
|
(-square(knots[1]) * knots[2] + square(knots[1]) * knots[3] +
|
||||||
|
knots[1] * knots[2] * knots[3] + knots[1] * knots[2] * knots[4] -
|
||||||
|
knots[1] * square(knots[3]) - knots[1] * knots[3] * knots[4] -
|
||||||
|
knots[2] * knots[3] * knots[4] + square(knots[3]) * knots[4]) +
|
||||||
|
knots[3] * knots[4] /
|
||||||
|
(-square(knots[1]) * knots[2] + square(knots[1]) * knots[3] +
|
||||||
|
knots[1] * knots[2] * knots[3] + knots[1] * knots[2] * knots[4] -
|
||||||
|
knots[1] * square(knots[3]) - knots[1] * knots[3] * knots[4] -
|
||||||
|
knots[2] * knots[3] * knots[4] + square(knots[3]) * knots[4]) +
|
||||||
|
2.0 * knots[2] * knots[4] /
|
||||||
|
(-knots[1] * square(knots[2]) + knots[1] * knots[2] * knots[3] +
|
||||||
|
knots[1] * knots[2] * knots[4] - knots[1] * knots[3] * knots[4] +
|
||||||
|
square(knots[2]) * knots[4] - knots[2] * knots[3] * knots[4] -
|
||||||
|
knots[2] * square(knots[4]) + knots[3] * square(knots[4])) +
|
||||||
|
square(knots[4]) /
|
||||||
|
(-knots[1] * square(knots[2]) + knots[1] * knots[2] * knots[3] +
|
||||||
|
knots[1] * knots[2] * knots[4] - knots[1] * knots[3] * knots[4] +
|
||||||
|
square(knots[2]) * knots[4] - knots[2] * knots[3] * knots[4] -
|
||||||
|
knots[2] * square(knots[4]) + knots[3] * square(knots[4])));
|
||||||
|
c2 = coefficient *
|
||||||
|
(-knots[0] /
|
||||||
|
(-knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] +
|
||||||
|
knots[0] * knots[2] * knots[3] - knots[0] * square(knots[3]) +
|
||||||
|
knots[1] * knots[2] * knots[3] - knots[1] * square(knots[3]) -
|
||||||
|
knots[2] * square(knots[3]) + cube(knots[3])) -
|
||||||
|
2.0 * knots[3] /
|
||||||
|
(-knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] +
|
||||||
|
knots[0] * knots[2] * knots[3] - knots[0] * square(knots[3]) +
|
||||||
|
knots[1] * knots[2] * knots[3] - knots[1] * square(knots[3]) -
|
||||||
|
knots[2] * square(knots[3]) + cube(knots[3])) -
|
||||||
|
knots[1] /
|
||||||
|
(-square(knots[1]) * knots[2] + square(knots[1]) * knots[3] +
|
||||||
|
knots[1] * knots[2] * knots[3] + knots[1] * knots[2] * knots[4] -
|
||||||
|
knots[1] * square(knots[3]) - knots[1] * knots[3] * knots[4] -
|
||||||
|
knots[2] * knots[3] * knots[4] + square(knots[3]) * knots[4]) -
|
||||||
|
knots[3] /
|
||||||
|
(-square(knots[1]) * knots[2] + square(knots[1]) * knots[3] +
|
||||||
|
knots[1] * knots[2] * knots[3] + knots[1] * knots[2] * knots[4] -
|
||||||
|
knots[1] * square(knots[3]) - knots[1] * knots[3] * knots[4] -
|
||||||
|
knots[2] * knots[3] * knots[4] + square(knots[3]) * knots[4]) -
|
||||||
|
knots[4] /
|
||||||
|
(-square(knots[1]) * knots[2] + square(knots[1]) * knots[3] +
|
||||||
|
knots[1] * knots[2] * knots[3] + knots[1] * knots[2] * knots[4] -
|
||||||
|
knots[1] * square(knots[3]) - knots[1] * knots[3] * knots[4] -
|
||||||
|
knots[2] * knots[3] * knots[4] + square(knots[3]) * knots[4]) -
|
||||||
|
knots[2] /
|
||||||
|
(-knots[1] * square(knots[2]) + knots[1] * knots[2] * knots[3] +
|
||||||
|
knots[1] * knots[2] * knots[4] - knots[1] * knots[3] * knots[4] +
|
||||||
|
square(knots[2]) * knots[4] - knots[2] * knots[3] * knots[4] -
|
||||||
|
knots[2] * square(knots[4]) + knots[3] * square(knots[4])) -
|
||||||
|
2.0 * knots[4] /
|
||||||
|
(-knots[1] * square(knots[2]) + knots[1] * knots[2] * knots[3] +
|
||||||
|
knots[1] * knots[2] * knots[4] - knots[1] * knots[3] * knots[4] +
|
||||||
|
square(knots[2]) * knots[4] - knots[2] * knots[3] * knots[4] -
|
||||||
|
knots[2] * square(knots[4]) + knots[3] * square(knots[4])));
|
||||||
|
c3 = coefficient *
|
||||||
|
(1.0 /
|
||||||
|
(-knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] +
|
||||||
|
knots[0] * knots[2] * knots[3] - knots[0] * square(knots[3]) +
|
||||||
|
knots[1] * knots[2] * knots[3] - knots[1] * square(knots[3]) -
|
||||||
|
knots[2] * square(knots[3]) + cube(knots[3])) +
|
||||||
|
1.0 /
|
||||||
|
(-square(knots[1]) * knots[2] + square(knots[1]) * knots[3] +
|
||||||
|
knots[1] * knots[2] * knots[3] + knots[1] * knots[2] * knots[4] -
|
||||||
|
knots[1] * square(knots[3]) - knots[1] * knots[3] * knots[4] -
|
||||||
|
knots[2] * knots[3] * knots[4] + square(knots[3]) * knots[4]) +
|
||||||
|
1.0 /
|
||||||
|
(-knots[1] * square(knots[2]) + knots[1] * knots[2] * knots[3] +
|
||||||
|
knots[1] * knots[2] * knots[4] - knots[1] * knots[3] * knots[4] +
|
||||||
|
square(knots[2]) * knots[4] - knots[2] * knots[3] * knots[4] -
|
||||||
|
knots[2] * square(knots[4]) + knots[3] * square(knots[4])));
|
||||||
|
//constants.push_back(c0);
|
||||||
|
//constants.push_back(c1);
|
||||||
|
//constants.push_back(c2);
|
||||||
|
//constants.push_back(c3);
|
||||||
|
constants[8] = c0;
|
||||||
|
constants[9] = c1;
|
||||||
|
constants[10] = c2;
|
||||||
|
constants[11] = c3;
|
||||||
|
c0 = coefficient *
|
||||||
|
(cube(knots[4]) /
|
||||||
|
(-knots[1] * knots[2] * knots[3] + knots[1] * knots[2] * knots[4] +
|
||||||
|
knots[1] * knots[3] * knots[4] - knots[1] * square(knots[4]) +
|
||||||
|
knots[2] * knots[3] * knots[4] - knots[2] * square(knots[4]) - knots[3] * square(knots[4]) +
|
||||||
|
cube(knots[4])));
|
||||||
|
c1 = coefficient *
|
||||||
|
(-3.0 * square(knots[4]) /
|
||||||
|
(-knots[1] * knots[2] * knots[3] + knots[1] * knots[2] * knots[4] +
|
||||||
|
knots[1] * knots[3] * knots[4] - knots[1] * square(knots[4]) +
|
||||||
|
knots[2] * knots[3] * knots[4] - knots[2] * square(knots[4]) - knots[3] * square(knots[4]) +
|
||||||
|
cube(knots[4])));
|
||||||
|
c2 = coefficient *
|
||||||
|
(3.0 * knots[4] /
|
||||||
|
(-knots[1] * knots[2] * knots[3] + knots[1] * knots[2] * knots[4] +
|
||||||
|
knots[1] * knots[3] * knots[4] - knots[1] * square(knots[4]) +
|
||||||
|
knots[2] * knots[3] * knots[4] - knots[2] * square(knots[4]) - knots[3] * square(knots[4]) +
|
||||||
|
cube(knots[4])));
|
||||||
|
c3 = coefficient *
|
||||||
|
(-1.0 /
|
||||||
|
(-knots[1] * knots[2] * knots[3] + knots[1] * knots[2] * knots[4] +
|
||||||
|
knots[1] * knots[3] * knots[4] - knots[1] * square(knots[4]) +
|
||||||
|
knots[2] * knots[3] * knots[4] - knots[2] * square(knots[4]) - knots[3] * square(knots[4]) +
|
||||||
|
cube(knots[4])));
|
||||||
|
//constants.push_back(c0);
|
||||||
|
//constants.push_back(c1);
|
||||||
|
//constants.push_back(c2);
|
||||||
|
//constants.push_back(c3);
|
||||||
|
constants[12] = c0;
|
||||||
|
constants[13] = c1;
|
||||||
|
constants[14] = c2;
|
||||||
|
constants[15] = c3;
|
||||||
|
}
|
||||||
|
|
||||||
|
uf3_bspline_basis3::~uf3_bspline_basis3() {}
|
||||||
|
|
||||||
|
// Evaluate outer-left part of spline
|
||||||
|
double uf3_bspline_basis3::eval0(double rth, double rsq, double r)
|
||||||
|
{
|
||||||
|
return rth * constants[3] + rsq * constants[2] + r * constants[1] + constants[0];
|
||||||
|
}
|
||||||
|
|
||||||
|
// Evaluate center-left part of spline
|
||||||
|
double uf3_bspline_basis3::eval1(double rth, double rsq, double r)
|
||||||
|
{
|
||||||
|
return rth * constants[7] + rsq * constants[6] + r * constants[5] + constants[4];
|
||||||
|
}
|
||||||
|
|
||||||
|
// Evaluate center-right part of spline
|
||||||
|
double uf3_bspline_basis3::eval2(double rth, double rsq, double r)
|
||||||
|
{
|
||||||
|
return rth * constants[11] + rsq * constants[10] + r * constants[9] + constants[8];
|
||||||
|
}
|
||||||
|
|
||||||
|
// Evaluate outer-right part of spline
|
||||||
|
double uf3_bspline_basis3::eval3(double rth, double rsq, double r)
|
||||||
|
{
|
||||||
|
return rth * constants[15] + rsq * constants[14] + r * constants[13] + constants[12];
|
||||||
|
}
|
||||||
|
|
||||||
|
double uf3_bspline_basis3::memory_usage()
|
||||||
|
{
|
||||||
|
double bytes = 0;
|
||||||
|
|
||||||
|
bytes += (double)16*sizeof(double);
|
||||||
|
|
||||||
|
return bytes;
|
||||||
|
}
|
||||||
42
src/ML-UF3/uf3_bspline_basis3.h
Normal file
42
src/ML-UF3/uf3_bspline_basis3.h
Normal file
@ -0,0 +1,42 @@
|
|||||||
|
// clang-format off
|
||||||
|
/* ----------------------------------------------------------------------
|
||||||
|
lammps - large-scale atomic/molecular massively parallel simulator
|
||||||
|
https://www.lammps.org/, sandia national laboratories
|
||||||
|
lammps development team: developers@lammps.org
|
||||||
|
|
||||||
|
copyright (2003) sandia corporation. under the terms of contract
|
||||||
|
de-ac04-94al85000 with sandia corporation, the u.s. government retains
|
||||||
|
certain rights in this software. this software is distributed under
|
||||||
|
the gnu general public license.
|
||||||
|
|
||||||
|
see the readme file in the top-level lammps directory.
|
||||||
|
------------------------------------------------------------------------- */
|
||||||
|
|
||||||
|
#include "pointers.h"
|
||||||
|
|
||||||
|
#include <vector>
|
||||||
|
|
||||||
|
#ifndef UF3_BSPLINE_BASIS3_H
|
||||||
|
#define UF3_BSPLINE_BASIS3_H
|
||||||
|
|
||||||
|
namespace LAMMPS_NS {
|
||||||
|
|
||||||
|
class uf3_bspline_basis3 {
|
||||||
|
private:
|
||||||
|
LAMMPS *lmp;
|
||||||
|
//std::vector<double> constants;
|
||||||
|
|
||||||
|
public:
|
||||||
|
uf3_bspline_basis3(LAMMPS *ulmp, const double *knots, double coefficient);
|
||||||
|
~uf3_bspline_basis3();
|
||||||
|
double constants[16] = {};
|
||||||
|
double eval0(double, double, double);
|
||||||
|
double eval1(double, double, double);
|
||||||
|
double eval2(double, double, double);
|
||||||
|
double eval3(double, double, double);
|
||||||
|
|
||||||
|
double memory_usage();
|
||||||
|
};
|
||||||
|
|
||||||
|
} // namespace LAMMPS_NS
|
||||||
|
#endif
|
||||||
@ -104,6 +104,7 @@ PACKAGE = \
|
|||||||
ml-quip \
|
ml-quip \
|
||||||
ml-rann \
|
ml-rann \
|
||||||
ml-snap \
|
ml-snap \
|
||||||
|
ml-uf3 \
|
||||||
mofff \
|
mofff \
|
||||||
molfile \
|
molfile \
|
||||||
netcdf \
|
netcdf \
|
||||||
|
|||||||
158
unittest/force-styles/tests/manybody-pair-uf3.yaml
Normal file
158
unittest/force-styles/tests/manybody-pair-uf3.yaml
Normal file
@ -0,0 +1,158 @@
|
|||||||
|
---
|
||||||
|
lammps_version: 24 Mar 2022
|
||||||
|
tags:
|
||||||
|
date_generated: Tue Nov 28 14:51:03 2023
|
||||||
|
epsilon: 1e-09
|
||||||
|
skip_tests:
|
||||||
|
prerequisites: ! |
|
||||||
|
pair uf3
|
||||||
|
pre_commands: ! |
|
||||||
|
variable newton_pair delete
|
||||||
|
variable newton_pair index on
|
||||||
|
variable newton_bond delete
|
||||||
|
post_commands: ! ""
|
||||||
|
input_file: in.manybody
|
||||||
|
pair_style: uf3 3
|
||||||
|
pair_coeff: ! |
|
||||||
|
* * Nb.uf3 Nb Nb Nb Nb Nb Nb Nb Nb
|
||||||
|
extract: ! ""
|
||||||
|
natoms: 64
|
||||||
|
init_vdwl: -76.14388662099438
|
||||||
|
init_coul: 0
|
||||||
|
init_stress: ! |2-
|
||||||
|
3.1223073343802071e+02 3.1503555484293474e+02 3.2087032195384182e+02 -5.2677023646012433e+00 4.1046361968856566e+01 -2.2705704820012654e-01
|
||||||
|
init_forces: ! |2
|
||||||
|
1 -1.0963106297354930e+00 1.9921565797217811e+00 2.0176595423650685e+00
|
||||||
|
2 -2.5744974244934786e+00 8.6065313692841872e-01 -1.3343920771683084e+00
|
||||||
|
3 -7.5762202587571881e-01 -5.1086473746213934e-01 1.7774798100697495e+00
|
||||||
|
4 -1.2651178900120015e+00 2.5481168050091734e+00 1.0332353551246649e+00
|
||||||
|
5 -3.3301075059618213e-02 -8.6936885426915711e-01 -8.0361144939346540e-01
|
||||||
|
6 5.9576544655966956e-02 -5.7569733665007693e-02 -2.5260577270195245e-01
|
||||||
|
7 -7.8223973805485159e-01 -1.5872724248886485e+00 -4.0690678808175756e-01
|
||||||
|
8 1.2837377243355602e-01 6.8616887866365453e-02 3.9279992110159728e-02
|
||||||
|
9 1.3013607224018784e+00 -2.2234802020121042e-01 -2.5820065882172409e+00
|
||||||
|
10 -3.5389541898719123e-01 1.0418734269769769e+00 -6.7534263859128518e-01
|
||||||
|
11 1.5048713773196754e+00 -1.1607474819622305e+00 -4.1343086960946002e-01
|
||||||
|
12 -3.8382036374205457e+00 -1.8953194768009614e+00 -1.5975045274049304e+00
|
||||||
|
13 -5.1243974635480005e-01 2.8005048190722506e+00 -8.5188627697957486e-01
|
||||||
|
14 -4.3260615266171099e-01 1.7104546503175775e+00 4.8896255947620082e-01
|
||||||
|
15 -2.1729171109783061e+00 1.9610148525080886e+00 -1.7550881080125238e+00
|
||||||
|
16 1.3063694982664014e+00 4.0801741093678640e-01 3.3816303090167859e+00
|
||||||
|
17 1.0103076935514768e+00 1.3062727533124225e+00 -3.0591856171743643e+00
|
||||||
|
18 6.6364797168941592e-01 1.3269858177825717e+00 1.0859880651465830e+00
|
||||||
|
19 -4.3237772669504843e-01 1.5179601478654310e+00 -8.9399081937433889e-01
|
||||||
|
20 -4.1109776137187977e+00 4.8942123015814726e-01 3.0324705210921541e-02
|
||||||
|
21 1.0443613152888414e+00 -2.7611218991110009e-01 -3.2334333893456133e+00
|
||||||
|
22 -3.8840635954358733e+00 1.8543888965122868e+00 -2.7044170995178298e+00
|
||||||
|
23 6.4824470795616951e-01 1.1930964693491897e+00 2.3472683895454201e+00
|
||||||
|
24 5.6518885203578750e-01 8.9024666222906623e-01 9.9558410495963645e-01
|
||||||
|
25 -2.3884920507811258e-01 -1.2236748552119361e-01 9.6166740424011798e-04
|
||||||
|
26 -9.4060753459907698e-01 -2.9688412181022056e-01 6.7007032584453752e-01
|
||||||
|
27 5.0390685311588923e-01 -5.8477364114704944e-01 1.6320689076693460e+00
|
||||||
|
28 -8.1564347181637331e-01 1.9951358496458818e-01 3.2879220126777038e+00
|
||||||
|
29 -1.6141037582891811e+00 3.7621933923780954e-01 5.6865013193370151e-01
|
||||||
|
30 -1.2051389982059610e+00 6.5471000907223187e-02 4.6548238063076404e-02
|
||||||
|
31 -8.3799333021355227e-01 -4.3387478264068147e-01 -3.4488785440063413e-01
|
||||||
|
32 -1.8712481645378094e+00 3.1431436055998407e-02 1.1920833582466677e+00
|
||||||
|
33 2.1132311819974756e+00 -7.8762333052322075e-01 2.9319369786200289e+00
|
||||||
|
34 -7.4212669325944880e-01 1.5089695276247311e-01 6.4837671979385259e-01
|
||||||
|
35 4.7876606586762549e-01 -5.2894027298845681e-01 6.5312176822087242e-01
|
||||||
|
36 9.4335406181387005e-01 -7.7270400013223828e-01 4.8506498341757304e-01
|
||||||
|
37 -6.9776523536821422e-01 1.5814045923629079e+00 -1.7145687025150753e+00
|
||||||
|
38 8.3390581678419395e-01 -2.3460369438656256e-01 -8.1845978792256724e-01
|
||||||
|
39 7.9082785819764490e-01 -1.4014821253885934e+00 -3.6171284136791626e+00
|
||||||
|
40 1.5528260681499937e+00 -1.9423308463414859e+00 2.7454733155675826e-01
|
||||||
|
41 1.6230449781222470e-01 4.0254440068393893e-01 -1.0728426614941826e+00
|
||||||
|
42 -2.5760797297848943e+00 -2.3727612877133377e+00 -7.3694736943877159e-01
|
||||||
|
43 -1.4658113294445060e-01 -3.7059450064886161e+00 -2.2611910919567893e-01
|
||||||
|
44 2.6125365540590240e+00 -2.0393457867642488e+00 -1.7353429519549574e-01
|
||||||
|
45 9.1508218547652620e-01 3.2090468646350390e-01 -1.3730810235354041e+00
|
||||||
|
46 -1.2861926535120600e+00 -1.8325412123528377e+00 2.7409156132103112e+00
|
||||||
|
47 5.2214882788544981e-01 9.0702150750152088e-02 1.3758849361839385e+00
|
||||||
|
48 8.7060691872545093e-01 1.0333012026994193e+00 -8.8450736609033931e-01
|
||||||
|
49 1.6921455867723978e-01 -3.2865843167979367e+00 -2.3941507623279072e+00
|
||||||
|
50 1.3029435213640246e+00 1.1566980491369294e+00 -7.8373321422495534e-02
|
||||||
|
51 1.7782167191801962e-01 3.5869618077998595e+00 2.1417753790319543e+00
|
||||||
|
52 3.4939214706481048e+00 -2.4127970289820255e+00 4.1443505260596725e+00
|
||||||
|
53 4.5955988135622799e-01 1.4913218496577223e+00 1.3076728090591363e+00
|
||||||
|
54 7.0400726037068106e-01 -9.4898269328552198e-01 -7.0340401843204670e-01
|
||||||
|
55 1.1319661424097816e+00 -2.3442414589969114e+00 -7.7166661047173946e-01
|
||||||
|
56 7.7292681497946214e-01 5.4202239892193216e-01 -1.0429033367200278e+00
|
||||||
|
57 1.1664627895682855e+00 1.9743121270468009e-01 -3.8302192241786348e-01
|
||||||
|
58 1.3342985230821185e+00 -2.6808564460978351e-01 -9.3875599645237040e-01
|
||||||
|
59 2.1547446695381884e+00 2.5922697594917221e-01 5.5883175680123842e-01
|
||||||
|
60 -1.1202730918333845e+00 -4.0836109063032069e+00 -3.1463158656990915e+00
|
||||||
|
61 7.5258775499505959e-01 1.4742795022217277e+00 -2.2056849646259416e-01
|
||||||
|
62 -2.1194607090574338e+00 9.6304617778841872e-01 -5.8648933450219842e-01
|
||||||
|
63 2.2116847362243819e+00 -6.9485816680348522e-01 -1.2888780585377166e+00
|
||||||
|
64 2.0946943533672595e+00 1.7817828615230797e+00 5.2222100516662051e+00
|
||||||
|
run_vdwl: -76.1335425447406
|
||||||
|
run_coul: 0
|
||||||
|
run_stress: ! |2-
|
||||||
|
3.1227357278065733e+02 3.1510436259931976e+02 3.2097655273455166e+02 -5.2932374901106582e+00 4.0956468170617640e+01 1.5018802669860862e-01
|
||||||
|
run_forces: ! |2
|
||||||
|
1 -1.1136068191144672e+00 1.9868928531451695e+00 2.0284715885889444e+00
|
||||||
|
2 -2.5718148688418596e+00 8.3532761170683545e-01 -1.3404690568364115e+00
|
||||||
|
3 -7.6676194475345183e-01 -5.0716795928532021e-01 1.7997537336742999e+00
|
||||||
|
4 -1.2720923579033645e+00 2.5419855255447907e+00 1.0258862987566395e+00
|
||||||
|
5 -4.3524258688024453e-02 -8.8004954612209696e-01 -7.9382095260610019e-01
|
||||||
|
6 8.9678254474529928e-02 -5.0742940694548030e-02 -2.4348008365156723e-01
|
||||||
|
7 -7.7364435925734953e-01 -1.5558296160053275e+00 -4.2051790182009818e-01
|
||||||
|
8 1.1143851887986839e-01 7.2497057799814191e-02 3.6624183488660304e-02
|
||||||
|
9 1.2839141188983776e+00 -2.4381166390795905e-01 -2.5926851536420066e+00
|
||||||
|
10 -3.6606370803571597e-01 1.0472513106007628e+00 -6.5579353351390024e-01
|
||||||
|
11 1.4796344435746969e+00 -1.1469564140842350e+00 -4.2766370678100751e-01
|
||||||
|
12 -3.8341194520315707e+00 -1.8877013457658414e+00 -1.5901839974079914e+00
|
||||||
|
13 -4.6650968579193675e-01 2.7962961910932282e+00 -8.2237329615475063e-01
|
||||||
|
14 -4.5362402854231521e-01 1.7048830533652388e+00 4.9165017205992945e-01
|
||||||
|
15 -2.1790730324228798e+00 1.9552241266001966e+00 -1.7453842965710837e+00
|
||||||
|
16 1.3028733875052598e+00 4.1039519382071737e-01 3.3783851223727419e+00
|
||||||
|
17 1.0049330607671125e+00 1.3021263787131616e+00 -3.0544446010601831e+00
|
||||||
|
18 6.3052176771903379e-01 1.3324251901771336e+00 1.0977786571785106e+00
|
||||||
|
19 -4.5964705284123741e-01 1.4850585747490403e+00 -8.9955925151919691e-01
|
||||||
|
20 -4.0843338981113764e+00 4.6843741575982639e-01 4.6947857407657889e-03
|
||||||
|
21 1.0581909871649149e+00 -2.9084634536392007e-01 -3.2540160500533157e+00
|
||||||
|
22 -3.8927799316015426e+00 1.8587085622785937e+00 -2.7125312751977178e+00
|
||||||
|
23 6.6350903350923252e-01 1.1973095378961089e+00 2.3524290511459478e+00
|
||||||
|
24 5.7143336751982488e-01 8.7715571174154605e-01 9.9432218349388102e-01
|
||||||
|
25 -2.4703347062300032e-01 -1.2710986429222224e-01 -1.5749033311971992e-02
|
||||||
|
26 -9.3451713960198701e-01 -2.7778133649821901e-01 6.6713867661147919e-01
|
||||||
|
27 4.9808843860149610e-01 -5.8536464204160887e-01 1.6301914265685915e+00
|
||||||
|
28 -8.2771277475903027e-01 2.1570720428840873e-01 3.2880151472957344e+00
|
||||||
|
29 -1.6048620343875755e+00 3.8486480806372897e-01 5.6967398899129529e-01
|
||||||
|
30 -1.1973961350199096e+00 5.1593120685595580e-02 4.1293831832017062e-02
|
||||||
|
31 -8.4115448475027121e-01 -4.4444260925279200e-01 -3.3858426829044269e-01
|
||||||
|
32 -1.8597577591090164e+00 1.2810085646854485e-02 1.1797889462030640e+00
|
||||||
|
33 2.1159519472471811e+00 -7.8729199670032701e-01 2.9290939088097181e+00
|
||||||
|
34 -7.4188497270023746e-01 1.5645497560825464e-01 6.6033973957472436e-01
|
||||||
|
35 4.8203360935099837e-01 -5.2533146218590032e-01 6.5589135580856639e-01
|
||||||
|
36 9.4037223416537397e-01 -7.6094150822319195e-01 4.5734538655438040e-01
|
||||||
|
37 -6.9906373360474205e-01 1.5746536313295925e+00 -1.7263112595330459e+00
|
||||||
|
38 8.5615988284237132e-01 -2.2431722964535125e-01 -8.0332888328255958e-01
|
||||||
|
39 7.8065137836247200e-01 -1.3983715176027893e+00 -3.6344006191116991e+00
|
||||||
|
40 1.5756754145077525e+00 -1.9548680562354619e+00 2.4171639489710248e-01
|
||||||
|
41 1.7946227297557377e-01 4.1626928569421628e-01 -1.0542445180049111e+00
|
||||||
|
42 -2.5855819286639807e+00 -2.3809591696792194e+00 -7.5444018878363772e-01
|
||||||
|
43 -1.5651979567151933e-01 -3.7133196766462597e+00 -2.3417783002479109e-01
|
||||||
|
44 2.6088788324017109e+00 -2.0370826629544276e+00 -1.7748087222007777e-01
|
||||||
|
45 9.0750981150111454e-01 3.1320571808181447e-01 -1.3570279945304848e+00
|
||||||
|
46 -1.2844641842483453e+00 -1.8271514736854049e+00 2.7652384797305016e+00
|
||||||
|
47 5.2355177969578193e-01 9.5756521123463834e-02 1.3725765177085687e+00
|
||||||
|
48 8.7731662768264451e-01 1.0414860079651591e+00 -9.0032888888892382e-01
|
||||||
|
49 1.4644557239036082e-01 -3.3233388609839873e+00 -2.4250592659007468e+00
|
||||||
|
50 1.3159886335597091e+00 1.1534831728413786e+00 -7.9023436269654135e-02
|
||||||
|
51 1.5810961991408728e-01 3.6227053406802825e+00 2.1622129324293375e+00
|
||||||
|
52 3.5238822669377128e+00 -2.4112486219526210e+00 4.1691651240037055e+00
|
||||||
|
53 4.6279178075715538e-01 1.5349821135997805e+00 1.3624008261786760e+00
|
||||||
|
54 7.0473247201702627e-01 -9.3593778743269240e-01 -7.0089892988315006e-01
|
||||||
|
55 1.1161312397801737e+00 -2.3385526086116117e+00 -7.5151515336312336e-01
|
||||||
|
56 7.6996392118239054e-01 5.3225925152027631e-01 -1.0367667800909899e+00
|
||||||
|
57 1.1705705890031866e+00 1.9234764366836088e-01 -3.8394944778612211e-01
|
||||||
|
58 1.3292217712869172e+00 -2.6420177775466325e-01 -9.5699172084102668e-01
|
||||||
|
59 2.1842122534627268e+00 2.6220494593377625e-01 5.4393643560229021e-01
|
||||||
|
60 -1.1457317620961742e+00 -4.1194027577964150e+00 -3.1920012226137322e+00
|
||||||
|
61 7.5501968427331045e-01 1.4824037577796831e+00 -2.0845605296052469e-01
|
||||||
|
62 -2.1181153169676303e+00 9.6226604332888710e-01 -5.7042120154066434e-01
|
||||||
|
63 2.2161829432347631e+00 -7.0548049758710407e-01 -1.3062673143062038e+00
|
||||||
|
64 2.1263589729936818e+00 1.8281740261598369e+00 5.2543331430537403e+00
|
||||||
|
...
|
||||||
Reference in New Issue
Block a user