diff --git a/doc/doxygen/Doxyfile.in b/doc/doxygen/Doxyfile.in index e905d5a64d..e3a5415b20 100644 --- a/doc/doxygen/Doxyfile.in +++ b/doc/doxygen/Doxyfile.in @@ -2,7 +2,7 @@ DOXYFILE_ENCODING = UTF-8 PROJECT_NAME = "LAMMPS Programmer's Guide" -PROJECT_NUMBER = "4 May 2022" +PROJECT_NUMBER = "19 November 2024" PROJECT_BRIEF = "Documentation of the LAMMPS library interface and Python wrapper" PROJECT_LOGO = lammps-logo.png CREATE_SUBDIRS = NO diff --git a/doc/src/Intro_authors.rst b/doc/src/Intro_authors.rst index 84470ba3a0..38f1102595 100644 --- a/doc/src/Intro_authors.rst +++ b/doc/src/Intro_authors.rst @@ -8,6 +8,8 @@ send an email to all of them at this address: "developers at lammps.org". General questions about LAMMPS should be posted in the `LAMMPS forum on MatSci `_. +.. We need to keep this file in sync with https://www.lammps.org/authors.html + .. raw:: latex \small @@ -27,7 +29,7 @@ lammps.org". General questions about LAMMPS should be posted in the * - `Steve Plimpton `_ - SNL (retired) - sjplimp at gmail.com - - MD kernels, parallel algorithms & scalability, code structure and design + - original author, MD kernels, parallel algorithms & scalability, code structure and design * - `Aidan Thompson `_ - SNL - athomps at sandia.gov diff --git a/doc/src/Packages_details.rst b/doc/src/Packages_details.rst index 466d4134cb..9afd0d1b98 100644 --- a/doc/src/Packages_details.rst +++ b/doc/src/Packages_details.rst @@ -2789,14 +2789,15 @@ implements smoothed particle hydrodynamics (SPH) for liquids. See the related :ref:`MACHDYN package ` package for smooth Mach dynamics (SMD) for solids. -This package contains ideal gas, Lennard-Jones equation of states, -Tait, and full support for complete (i.e. internal-energy dependent) -equations of state. It allows for plain or Monaghans XSPH integration -of the equations of motion. It has options for density continuity or -density summation to propagate the density field. It has -:doc:`set ` command options to set the internal energy and density -of particles from the input script and allows the same quantities to -be output with thermodynamic output or to dump files via the :doc:`compute property/atom ` command. +This package contains ideal gas, Lennard-Jones equation of states, Tait, +and full support for complete (i.e. internal-energy dependent) equations +of state. It allows for plain or Monaghans XSPH integration of the +equations of motion. It has options for density continuity or density +summation to propagate the density field. It has :doc:`set ` +command options to set the internal energy and density of particles from +the input script and allows the same quantities to be output with +thermodynamic output or to dump files via the :doc:`compute +property/atom ` command. **Author:** Georg Ganzenmuller (Fraunhofer-Institute for High-Speed Dynamics, Ernst Mach Institute, Germany). @@ -2809,6 +2810,17 @@ Dynamics, Ernst Mach Institute, Germany). * ``examples/PACKAGES/sph`` * https://www.lammps.org/movies.html#sph +.. note:: + + Please note that the SPH PDF guide file has not been updated for + many years and thus does not reflect the current *syntax* of the + SPH package commands. For that please refer to the LAMMPS manual. + +.. note:: + + Please also note, that the :ref:`RHEO package ` offers + similar functionality in a more modern and flexible implementation. + ---------- .. _PKG-SPIN: diff --git a/doc/src/bond_bpm_rotational.rst b/doc/src/bond_bpm_rotational.rst index e4cfef3d51..cfbd01dd99 100644 --- a/doc/src/bond_bpm_rotational.rst +++ b/doc/src/bond_bpm_rotational.rst @@ -155,7 +155,7 @@ page on BPMs. If the *break* keyword is set to *no*, LAMMPS assumes bonds should not break during a simulation run. This will prevent some unnecessary calculation. The recommended bond communication distance no longer depends on bond failure -coefficients (which are ignored) but instead corresponds to the typical heurestic +coefficients (which are ignored) but instead corresponds to the typical heuristic maximum strain used by typical non-bpm bond styles. Similar behavior to *break no* can also be attained by setting arbitrarily high values for all four failure coefficients. One cannot use *break no* with *smooth yes*. diff --git a/doc/src/bond_bpm_spring.rst b/doc/src/bond_bpm_spring.rst index c868a47a12..0a43a62159 100644 --- a/doc/src/bond_bpm_spring.rst +++ b/doc/src/bond_bpm_spring.rst @@ -119,7 +119,7 @@ If the *break* keyword is set to *no*, LAMMPS assumes bonds should not break during a simulation run. This will prevent some unnecessary calculation. The recommended bond communication distance no longer depends on the value of :math:`\epsilon_c` (which is ignored) but instead corresponds to the typical -heurestic maximum strain used by typical non-bpm bond styles. Similar behavior +heuristic maximum strain used by typical non-bpm bond styles. Similar behavior to *break no* can also be attained by setting an arbitrarily high value of :math:`\epsilon_c`. One cannot use *break no* with *smooth yes*. diff --git a/doc/src/compute_sph_e_atom.rst b/doc/src/compute_sph_e_atom.rst index d557eb7920..44ff765a6a 100644 --- a/doc/src/compute_sph_e_atom.rst +++ b/doc/src/compute_sph_e_atom.rst @@ -33,6 +33,12 @@ particle. See `this PDF guide `_ to using SPH in LAMMPS. +.. note:: + + Please note that the SPH PDF guide file has not been updated for + many years and thus does not reflect the current *syntax* of the + SPH package commands. For that please refer to the LAMMPS manual. + The value of the internal energy will be 0.0 for atoms not in the specified compute group. diff --git a/doc/src/compute_sph_rho_atom.rst b/doc/src/compute_sph_rho_atom.rst index 6e8579476a..6ed6bf70c1 100644 --- a/doc/src/compute_sph_rho_atom.rst +++ b/doc/src/compute_sph_rho_atom.rst @@ -32,6 +32,12 @@ kernel function interpolation using "pair style sph/rhosum". See `this PDF guide `_ to using SPH in LAMMPS. +.. note:: + + Please note that the SPH PDF guide file has not been updated for + many years and thus does not reflect the current *syntax* of the + SPH package commands. For that please refer to the LAMMPS manual. + The value of the SPH density will be 0.0 for atoms not in the specified compute group. diff --git a/doc/src/compute_sph_t_atom.rst b/doc/src/compute_sph_t_atom.rst index 3383c26145..8bbab4ca7d 100644 --- a/doc/src/compute_sph_t_atom.rst +++ b/doc/src/compute_sph_t_atom.rst @@ -37,6 +37,12 @@ particles, i.e. a Smooth-Particle Hydrodynamics particle. See `this PDF guide `_ to using SPH in LAMMPS. +.. note:: + + Please note that the SPH PDF guide file has not been updated for + many years and thus does not reflect the current *syntax* of the + SPH package commands. For that please refer to the LAMMPS manual. + The value of the internal energy will be 0.0 for atoms not in the specified compute group. diff --git a/doc/src/fix_rheo.rst b/doc/src/fix_rheo.rst index 0214289dee..ef18d19f82 100644 --- a/doc/src/fix_rheo.rst +++ b/doc/src/fix_rheo.rst @@ -64,7 +64,7 @@ Description Perform time integration for RHEO particles, updating positions, velocities, and densities. For a detailed breakdown of the integration timestep and -numerical details, see :ref:`(Palermo) `. For an overview +numerical details, see :ref:`(Palermo) `. For an overview and list of other features available in the RHEO package, see :doc:`the RHEO howto `. @@ -101,7 +101,7 @@ A modified form of Fickian particle shifting can be enabled with the more uniform spatial distribution. By default, shifting does not consider the type of a particle and therefore may be inappropriate in systems consisting of multiple atom types representing multiple fluid phases. However, two -optional subarguments can follow the *shift* keyword, *exclude/type* and +optional sub-arguments can follow the *shift* keyword, *exclude/type* and *scale/cross/type* to adjust shifting at fluid interfaces. The *exclude/type* option lets the user specify a list of atom types which @@ -155,7 +155,7 @@ threshold for this classification is set by the numerical value of By default, RHEO integrates particles' densities using a mass diffusion equation. Alternatively, one can update densities every timestep by performing a kernel summation of the masses of neighboring particles by specifying the *rho/sum* -keyword. Following this keyword, one may include the optional *self/mass* subargument +keyword. Following this keyword, one may include the optional *self/mass* sub-argument which modifies the behavior of the density summation. Typically, the density :math:`\rho` of a particle is calculated as the sum over neighbors @@ -218,11 +218,11 @@ Default ---------- -.. _rheo_palermo: +.. _fix_rheo_palermo: **(Palermo)** Palermo, Wolf, Clemmer, O'Connor, Phys. Fluids, 36, 113337 (2024). -.. _rheo_yang: +.. _fix_rheo_yang: **(Yang)** Yang, Rakhsha, Hu, Negrut, J. Comp. Physics, 458, 111079 (2022). diff --git a/doc/src/fix_sph.rst b/doc/src/fix_sph.rst index 4932485b03..09989d2fa0 100644 --- a/doc/src/fix_sph.rst +++ b/doc/src/fix_sph.rst @@ -32,6 +32,12 @@ Hydrodynamics. See `this PDF guide `_ to using SPH in LAMMPS. +.. note:: + + Please note that the SPH PDF guide file has not been updated for + many years and thus does not reflect the current *syntax* of the + SPH package commands. For that please refer to the LAMMPS manual. + Restart, fix_modify, output, run start/stop, minimize info """"""""""""""""""""""""""""""""""""""""""""""""""""""""""" diff --git a/doc/src/fix_sph_stationary.rst b/doc/src/fix_sph_stationary.rst index 07bedad4c3..57914d22b1 100644 --- a/doc/src/fix_sph_stationary.rst +++ b/doc/src/fix_sph_stationary.rst @@ -32,6 +32,12 @@ space. SPH stands for Smoothed Particle Hydrodynamics. See `this PDF guide `_ to using SPH in LAMMPS. +.. note:: + + Please note that the SPH PDF guide file has not been updated for + many years and thus does not reflect the current *syntax* of the + SPH package commands. For that please refer to the LAMMPS manual. + Restart, fix_modify, output, run start/stop, minimize info """"""""""""""""""""""""""""""""""""""""""""""""""""""""""" diff --git a/doc/src/pair_sph_heatconduction.rst b/doc/src/pair_sph_heatconduction.rst index 33472b64c7..5510c546d3 100644 --- a/doc/src/pair_sph_heatconduction.rst +++ b/doc/src/pair_sph_heatconduction.rst @@ -30,6 +30,12 @@ The transport model is the diffusion equation for the internal energy. See `this PDF guide `_ to using SPH in LAMMPS. +.. note:: + + Please note that the SPH PDF guide file has not been updated for + many years and thus does not reflect the current *syntax* of the + SPH package commands. For that please refer to the LAMMPS manual. + The following coefficients must be defined for each pair of atoms types via the :doc:`pair_coeff ` command as in the examples above. diff --git a/doc/src/pair_sph_idealgas.rst b/doc/src/pair_sph_idealgas.rst index 02949849c4..3bf357e2d2 100644 --- a/doc/src/pair_sph_idealgas.rst +++ b/doc/src/pair_sph_idealgas.rst @@ -36,6 +36,12 @@ particles from interpenetrating :ref:`(Monaghan) `. See `this PDF guide `_ to using SPH in LAMMPS. +.. note:: + + Please note that the SPH PDF guide file has not been updated for + many years and thus does not reflect the current *syntax* of the + SPH package commands. For that please refer to the LAMMPS manual. + The following coefficients must be defined for each pair of atoms types via the :doc:`pair_coeff ` command as in the examples above. diff --git a/doc/src/pair_sph_lj.rst b/doc/src/pair_sph_lj.rst index 4dbccc41de..53264c609b 100644 --- a/doc/src/pair_sph_lj.rst +++ b/doc/src/pair_sph_lj.rst @@ -34,6 +34,12 @@ interpenetrating :ref:`(Monaghan) `. See `this PDF guide `_ to using SPH in LAMMPS. +.. note:: + + Please note that the SPH PDF guide file has not been updated for + many years and thus does not reflect the current *syntax* of the + SPH package commands. For that please refer to the LAMMPS manual. + The following coefficients must be defined for each pair of atoms types via the :doc:`pair_coeff ` command as in the examples above. diff --git a/doc/src/pair_sph_rhosum.rst b/doc/src/pair_sph_rhosum.rst index ecbff98486..6194bacc09 100644 --- a/doc/src/pair_sph_rhosum.rst +++ b/doc/src/pair_sph_rhosum.rst @@ -29,6 +29,12 @@ SPH particles by kernel function interpolation, every Nstep timesteps. See `this PDF guide `_ to using SPH in LAMMPS. +.. note:: + + Please note that the SPH PDF guide file has not been updated for + many years and thus does not reflect the current *syntax* of the + SPH package commands. For that please refer to the LAMMPS manual. + The following coefficients must be defined for each pair of atoms types via the :doc:`pair_coeff ` command as in the examples above. diff --git a/doc/src/pair_sph_taitwater.rst b/doc/src/pair_sph_taitwater.rst index f25b69a969..bb88361f4b 100644 --- a/doc/src/pair_sph_taitwater.rst +++ b/doc/src/pair_sph_taitwater.rst @@ -41,6 +41,12 @@ prevent particles from interpenetrating :ref:`(Monaghan) `. See `this PDF guide `_ to using SPH in LAMMPS. +.. note:: + + Please note that the SPH PDF guide file has not been updated for + many years and thus does not reflect the current *syntax* of the + SPH package commands. For that please refer to the LAMMPS manual. + The following coefficients must be defined for each pair of atoms types via the :doc:`pair_coeff ` command as in the examples above. diff --git a/doc/src/pair_sph_taitwater_morris.rst b/doc/src/pair_sph_taitwater_morris.rst index cd8346364b..adef2c09c2 100644 --- a/doc/src/pair_sph_taitwater_morris.rst +++ b/doc/src/pair_sph_taitwater_morris.rst @@ -37,6 +37,12 @@ This pair style also computes laminar viscosity :ref:`(Morris) `. See `this PDF guide `_ to using SPH in LAMMPS. +.. note:: + + Please note that the SPH PDF guide file has not been updated for + many years and thus does not reflect the current *syntax* of the + SPH package commands. For that please refer to the LAMMPS manual. + The following coefficients must be defined for each pair of atoms types via the :doc:`pair_coeff ` command as in the examples above. diff --git a/doc/src/set.rst b/doc/src/set.rst index 6ef654c5a7..6be590e9b6 100644 --- a/doc/src/set.rst +++ b/doc/src/set.rst @@ -516,6 +516,12 @@ Keywords *sph/e*, *sph/cv*, and *sph/rho* set the energy, heat capacity, and density of smoothed particle hydrodynamics (SPH) particles. See `this PDF guide `_ to using SPH in LAMMPS. +.. note:: + + Please note that the SPH PDF guide file has not been updated for + many years and thus does not reflect the current *syntax* of the + SPH package commands. For that please refer to the LAMMPS manual. + Keyword *smd/mass/density* sets the mass of all selected particles, but it is only applicable to the Smooth Mach Dynamics package MACHDYN. It assumes that the particle volume has already been correctly set and diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt index 8e601d6c16..67db18a17d 100644 --- a/doc/utils/sphinx-config/false_positives.txt +++ b/doc/utils/sphinx-config/false_positives.txt @@ -2499,6 +2499,7 @@ neel Neel Neelov Negre +Negrut nelem Nelement Nelements @@ -3116,6 +3117,7 @@ Rafferty rahman Rahman Rajamanickam +Rakhsha Ralf Raman ramped diff --git a/examples/comb/README b/examples/comb/README index 0fdacfaef0..cb0ae368a3 100644 --- a/examples/comb/README +++ b/examples/comb/README @@ -20,5 +20,3 @@ Examples: 4. in.comb.Cu2O.elastic: Cu2O crystal, qeq on, minimizes, then calculates elastic constants 5. in.comb.HfO2: HfO2 polymorphs: Monoclinic HfO2 NVT @ 300K -6. in.comb.CuaS: Metallic Cu and amorphous silica interface, qeq on, - five step NVE run diff --git a/examples/comb/data.CuaS b/examples/comb/data.CuaS deleted file mode 100644 index 6039bce56a..0000000000 --- a/examples/comb/data.CuaS +++ /dev/null @@ -1,4147 +0,0 @@ -Transfromed from dump file 240089.dump - - 4126 atoms - 0 bonds - 0 angles - 0 dihedrals - 0 impropers - - 3 atom types - 0 bond types - 0 angle types - 0 dihedral types - 0 improper types - - 0.000000000000000E+000 60.4000000000000 xlo xhi - 0.000000000000000E+000 29.7600000000000 ylo yhi - 0.000000000000000E+000 29.7600000000000 zlo zhi - 0.0000000 0.0000000 0.0000000 xy xz yz - - Atoms - - 1 2 -1.5368900 12.1717000 0.4080250 5.4646100 - 2 2 -1.7044300 0.5602200 14.3770000 13.8990000 - 3 2 -1.6215100 1.5055000 13.5219000 0.5516700 - 4 2 -1.4700300 8.9731600 0.9027140 8.1504600 - 5 1 2.7243100 4.1740200 7.9774300 1.3186600 - 6 2 -1.6113900 0.1464830 6.3396600 2.1301600 - 7 2 -1.6120200 4.2918800 2.1859800 5.1092400 - 8 1 2.1983400 1.2837900 7.3036900 1.5887700 - 9 2 -1.5718600 3.8048100 9.3568400 2.2242400 - 10 1 2.7279600 2.9510000 1.3594100 5.1666200 - 11 1 2.5423100 2.2505500 5.7225300 7.2319200 - 12 2 -1.5870300 2.3555800 1.3088300 8.4835200 - 13 1 2.5689100 2.1342400 8.6397300 5.7452200 - 14 2 -1.5394400 1.8088100 1.8138600 6.1646100 - 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1824 2 -1.6199100 25.2325000 21.2791000 22.0245000 - 1825 2 -1.5874800 22.1431000 24.2504000 16.5013000 - 1826 1 2.6156600 23.0281000 22.9918000 16.0634000 - 1827 1 2.6346300 24.8035000 17.9335000 19.0367000 - 1828 1 2.5761000 24.0479000 20.6541000 18.0195000 - 1829 1 2.5965800 24.9644000 23.1437000 19.4245000 - 1830 2 -1.6110800 24.8054000 19.1890000 17.9618000 - 1831 1 2.7343200 24.1221000 18.7209000 24.5461000 - 1832 2 -1.5085300 25.9220000 26.3829000 27.1568000 - 1833 1 2.5926000 29.2234000 27.6324000 25.0770000 - 1834 2 -1.6054400 25.8262000 29.1517000 26.7751000 - 1835 2 -1.5548500 27.8464000 28.3431000 27.9036000 - 1836 1 2.7780300 26.7386000 27.7197000 26.9393000 - 1837 2 -1.5743600 27.6927000 27.7104000 25.2983000 - 1838 2 -1.4248100 21.9084000 24.8658000 27.0244000 - 1839 1 2.6739800 26.4925000 27.0682000 22.5948000 - 1840 2 -1.6028000 29.6489000 27.6886000 18.3826000 - 1841 1 2.7186300 28.4348000 28.7510000 17.7921000 - 1842 1 2.4066300 29.2464000 29.0151000 22.1333000 - 1843 2 -1.5512000 27.3190000 28.7672000 19.2261000 - 1844 2 -1.6171000 27.5456000 27.9576000 16.6699000 - 1845 2 -1.6067700 29.7769000 28.6816000 23.7754000 - 1846 2 -1.5689100 25.7610000 26.4068000 19.7140000 - 1847 2 -1.6624800 27.4182000 28.2962000 21.6930000 - 1848 1 2.7515400 27.0542000 27.3290000 20.0539000 - 1849 1 2.8004500 27.2379000 19.5612000 25.0325000 - 1850 1 2.6249400 27.8635000 29.2682000 29.3643000 - 1851 2 -1.5919900 25.6320000 19.0417000 25.2433000 - 1852 2 -1.5859900 29.5679000 19.8755000 18.9568000 - 1853 2 -1.6043400 16.5987000 15.3176000 15.0397000 - 1854 2 -1.4821900 28.0393000 24.9199000 27.0056000 - 1855 1 2.8465800 29.3744000 24.7208000 28.5189000 - 1856 1 2.6909900 29.9601000 18.3529000 19.2801000 - 1857 2 -1.5021800 22.5962000 28.0105000 20.9372000 - 1858 2 -1.5808400 28.2129000 16.7190000 26.8622000 - 1859 2 -1.4196900 27.5036000 18.9696000 28.7483000 - 1860 1 2.7480200 18.2979000 24.4462000 15.1534000 - 1861 2 -1.4810900 26.8127000 23.0379000 28.1001000 - 1862 2 -1.4519000 28.2648000 19.7489000 26.0691000 - 1863 1 2.8001500 25.7121000 24.9648000 27.9116000 - 1864 1 2.7504600 25.6185000 19.1452000 28.9080000 - 1865 1 2.7793800 28.4993000 24.6928000 25.6137000 - 1866 1 2.7968700 27.2009000 15.7797000 26.0384000 - 1867 2 -1.5614500 25.8659000 21.4923000 26.0493000 - 1868 1 2.7631000 27.7484000 17.5548000 28.1275000 - 1869 2 -1.4491500 29.7402000 20.5775000 28.6620000 - 1870 2 -1.5016100 25.9835000 17.7502000 28.1171000 - 1871 1 2.7337600 26.4017000 22.6610000 25.0665000 - 1872 2 -1.5166300 27.6861000 23.6142000 24.9010000 - 1873 2 -1.6029400 28.3676000 26.4757000 20.1857000 - 1874 1 2.7291100 29.6409000 26.4883000 19.3501000 - 1875 2 -1.5057400 24.2593000 24.2725000 27.5786000 - 1876 2 -1.4206700 19.8879000 26.2710000 28.9586000 - 1877 2 -1.6109600 26.9447000 25.4676000 22.5098000 - 1878 2 -1.6122400 23.9391000 27.1929000 17.8048000 - 1879 1 2.7447700 29.0969000 20.9056000 17.7346000 - 1880 2 -1.6115100 29.7328000 16.3178000 23.5258000 - 1881 1 2.4935300 24.9117000 24.8505000 15.2773000 - 1882 1 2.7704900 29.6673000 18.0631000 23.8988000 - 1883 1 2.7330500 17.4155000 29.4070000 29.1357000 - 1884 2 -1.6391300 24.8313000 27.1092000 22.6739000 - 1885 2 -1.5760500 28.6732000 23.5912000 15.5962000 - 1886 2 -1.5559800 27.1448000 17.4169000 16.4002000 - 1887 2 -1.6372300 27.6903000 21.8066000 18.3555000 - 1888 2 -1.5999800 27.8711000 24.3828000 18.0780000 - 1889 2 -1.5639700 28.7344000 17.8019000 20.3921000 - 1890 2 -1.5891800 26.3019000 23.4910000 20.2644000 - 1891 2 -1.5890900 28.5883000 19.9284000 16.3751000 - 1892 1 2.6614000 27.7114000 24.5173000 16.4616000 - 1893 1 2.6956400 27.7767000 23.0860000 19.3046000 - 1894 1 2.7259400 28.3368000 18.3813000 15.7647000 - 1895 2 -1.5939600 28.7605000 22.9766000 20.6896000 - 1896 2 -0.6393120 26.0485000 24.9582000 29.2617000 - 1897 2 -1.5848600 26.9833000 21.1376000 23.9467000 - 1898 2 -1.5885200 28.0747000 18.4875000 23.8507000 - 1899 2 -1.6412400 27.4808000 20.0296000 21.4115000 - 1900 1 2.4565900 26.1425000 24.1935000 21.7553000 - 1901 1 2.6066100 27.4172000 18.5455000 20.7908000 - 1902 2 -1.5962200 26.4796000 15.3269000 18.0171000 - 1903 2 -1.5749300 22.9872000 18.3367000 25.6630000 - 1904 1 2.7881600 21.9945000 17.9103000 27.0993000 - 1905 1 2.7390500 23.4668000 29.1575000 20.2769000 - 1906 2 -1.5932100 21.3566000 19.5932000 27.7491000 - 1907 1 2.7409200 27.2493000 27.8669000 14.9528000 - 1908 2 -1.5833100 22.4028000 22.6256000 28.9966000 - 1909 2 -1.3541000 22.6735000 17.2538000 28.1980000 - 1910 2 -1.5861100 20.6189000 17.1928000 26.4818000 - 1911 2 -1.5785400 23.1385000 21.5391000 26.0893000 - 1912 2 -1.5366100 26.3136000 16.3401000 24.8692000 - 1913 2 -1.5800000 29.4367000 25.8624000 24.6939000 - 1914 2 -1.4426700 22.0914000 25.5118000 28.9885000 - 1915 2 -1.5934600 26.1973000 25.0337000 16.0314000 - 1916 1 2.5791100 26.7665000 20.9603000 22.4308000 - 1917 2 -1.6332100 25.9734000 17.9660000 20.2702000 - 1918 1 2.6982600 26.3502000 15.9115000 16.5495000 - 1919 1 2.8317600 22.7861000 24.1025000 28.2105000 - 1920 1 2.7515700 23.2378000 28.5598000 28.4939000 - 1921 1 2.8550200 21.4710000 26.3401000 27.6197000 - 1922 2 -1.4521200 22.8784000 27.4462000 27.4599000 - 1923 2 -1.5408200 20.4716000 27.4224000 26.8188000 - 1924 1 2.7135700 24.5394000 21.3385000 26.9000000 - 1925 1 2.7784800 22.5958000 20.8765000 29.1314000 - 1926 2 -1.6258500 24.2723000 20.4589000 28.1661000 - 1927 1 2.7014300 22.6538000 28.1185000 17.1514000 - 1928 2 -1.5193500 29.9313000 23.2837000 28.0370000 - 1929 2 -1.6286000 30.1017000 23.7147000 22.8844000 - 1930 2 -1.5297100 30.1131000 26.0786000 27.7798000 - 1931 2 -1.6834200 30.1146000 17.3313000 18.0018000 - 1932 2 -1.5867300 22.5791000 14.9189000 23.1016000 - 1933 2 -1.5983200 26.8673000 20.8701000 29.7422000 - 1934 1 2.7865500 16.3230000 14.8887000 16.6060000 - 1935 1 2.7080200 29.7673000 14.8924000 24.8043000 - 1936 2 -1.6319200 28.4285000 16.5193000 29.7385000 - 1937 2 -1.5231200 23.9733000 14.8914000 20.4311000 - 1938 1 2.6090400 37.9965000 3.8393000 4.9080200 - 1939 2 -1.6389400 36.0954000 7.1795400 12.7777000 - 1940 2 -1.6428800 33.2335000 14.5415000 7.6825200 - 1941 2 -1.6264600 38.7765000 6.9239700 4.3574800 - 1942 2 -1.6510700 38.0821000 1.1906800 2.6537800 - 1943 2 -1.6703000 36.9293000 7.9142900 9.1975500 - 1944 1 2.5859900 34.5306000 2.4366300 12.8029000 - 1945 3 0.3114410 40.7420000 14.6228000 10.5978000 - 1946 2 -1.7088500 34.5258000 12.8462000 9.9588300 - 1947 1 2.6664400 32.4384000 9.0103600 11.7044000 - 1948 3 0.2513860 40.7052000 14.7368000 7.8220500 - 1949 2 -1.6375500 33.1006000 11.5976000 7.8204200 - 1950 2 -1.6094000 33.9608000 12.2287000 5.3365900 - 1951 1 2.7940800 32.6164000 13.2285000 4.4538600 - 1952 2 -1.5720300 34.9531000 13.8082000 2.1548300 - 1953 1 2.6966700 36.7235000 14.7692000 7.1664500 - 1954 2 -1.6146000 32.6519000 4.6132600 9.3082900 - 1955 2 -1.5905200 33.5509000 7.0203700 11.7173000 - 1956 2 -1.6163200 33.1199000 1.6599700 12.9482000 - 1957 1 2.7588900 31.6741000 2.3934100 11.9719000 - 1958 1 2.5623900 34.5868000 6.5810000 12.7268000 - 1959 2 -1.6420900 34.2216000 4.7171600 5.0699000 - 1960 2 -1.6390200 34.8959000 3.3204300 8.9127900 - 1961 2 -1.6219900 34.1347000 1.9099700 5.7635400 - 1962 2 -1.6897200 33.4810000 7.2137700 3.3776700 - 1963 1 2.2768000 31.8465000 10.8196000 8.4102000 - 1964 1 2.6813800 32.9222000 2.9578000 5.1404500 - 1965 1 2.6547300 34.2155000 0.9141610 6.9682800 - 1966 1 2.6865700 33.5051000 3.4450000 10.0730000 - 1967 1 2.5483800 34.1432000 5.7950700 3.7067800 - 1968 1 2.7080000 34.1851000 3.7681600 0.8977110 - 1969 2 -1.6322900 30.9109000 10.2518000 14.5707000 - 1970 2 -1.6437200 30.3387000 10.6098000 7.9784200 - 1971 2 -1.5868500 31.4154000 10.5966000 11.4214000 - 1972 2 -1.6036400 33.4781000 12.6725000 12.7910000 - 1973 2 -1.5062500 32.9660000 9.0908900 13.3040000 - 1974 2 -1.5207600 31.2023000 13.8337000 14.6290000 - 1975 2 -1.6196100 31.3330000 8.3666300 10.2494000 - 1976 1 2.8071900 32.6820000 14.1148000 14.0633000 - 1977 3 -0.0429721 44.2622000 14.8590000 13.1849000 - 1978 1 2.3410500 31.6837000 11.7661000 10.5079000 - 1979 2 -1.4978600 32.2526000 10.1889000 3.5570200 - 1980 2 -1.6571100 31.9872000 8.4788100 5.4587100 - 1981 2 -1.5915200 31.6736000 13.1550000 5.7834700 - 1982 2 -1.6329500 33.8463000 9.5988800 10.6402000 - 1983 2 -1.6420900 31.3378000 13.2480000 10.1992000 - 1984 2 -1.5834400 31.9049000 12.9142000 2.8570400 - 1985 1 2.6727800 31.7280000 14.1748000 6.9681300 - 1986 1 2.6988300 32.9915000 8.9996200 4.1840600 - 1987 2 -1.4812700 32.4777000 13.1039000 0.5060130 - 1988 3 0.2557590 40.8472000 14.6342000 5.4181100 - 1989 2 -1.5802800 34.5217000 9.4141800 4.4896800 - 1990 1 2.7492000 30.9860000 9.9208900 2.7593900 - 1991 1 2.6023300 31.4499000 13.8576000 1.1735600 - 1992 2 -1.6165100 33.1676000 4.5909500 14.5497000 - 1993 2 -1.5741700 30.3434000 14.7165000 7.4653500 - 1994 2 -1.5483100 31.6252000 3.9295900 12.4375000 - 1995 2 -1.5760700 31.1635000 6.3686500 13.0928000 - 1996 2 -1.3891200 35.8251000 14.7569000 8.5018600 - 1997 2 -1.6117100 32.3343000 2.2312400 10.4191000 - 1998 1 2.8066300 31.6801000 4.8324900 13.8038000 - 1999 1 2.7491400 31.8627000 0.8764730 9.2976600 - 2000 2 -1.9382200 33.4187000 4.9258800 2.0586300 - 2001 1 2.4772800 36.1388000 0.8574980 0.2884200 - 2002 2 -1.6249200 32.3044000 3.6036300 6.5693800 - 2003 2 -1.6139200 31.7767000 6.3326100 7.2350000 - 2004 2 -1.6347000 33.1128000 0.9263920 8.1760700 - 2005 2 -1.6422100 30.5877000 5.9690700 4.8775200 - 2006 2 -1.6009200 32.1364000 2.3590200 3.8971000 - 2007 1 2.7262500 30.8742000 7.1476400 5.9948100 - 2008 1 2.7386100 31.6157000 4.6581600 7.7357900 - 2009 1 2.7274400 31.8479000 0.6875680 3.8345900 - 2010 1 2.6591700 34.2275000 0.4923590 2.0893700 - 2011 2 -1.9265700 31.2460000 6.1715400 0.5489690 - 2012 2 -1.5664800 30.5182000 4.4989700 2.7780500 - 2013 2 -1.9276000 33.3882000 2.1301600 0.6932290 - 2014 1 2.7055400 31.5849000 5.1266300 1.9432900 - 2015 2 -1.6527300 37.0429000 0.0661035 5.4231200 - 2016 1 2.7413500 34.2404000 14.4707000 9.0759900 - 2017 1 2.5145300 30.9128000 6.9688100 10.1030000 - 2018 2 -1.6024500 31.0174000 0.2296730 2.1852400 - 2019 2 -1.7187300 31.7446000 9.0216500 1.3988400 - 2020 2 -1.6248500 34.5159000 3.5261500 11.5169000 - 2021 2 -1.6139300 38.7692000 13.2485000 9.4673800 - 2022 2 -1.6137100 39.1081000 11.6508000 14.1355000 - 2023 1 1.9878000 36.6577000 9.4963900 9.4788500 - 2024 1 2.7570000 37.7422000 11.4033000 13.0864000 - 2025 2 -1.6549600 38.5643000 6.3629200 7.3532600 - 2026 1 2.1975500 36.2368000 11.8587000 7.6018000 - 2027 2 -1.6019300 39.3004000 8.7010500 6.2312000 - 2028 2 -1.5993900 38.6731000 11.3826000 5.8257700 - 2029 1 2.7171000 37.7660000 12.7143000 5.1302900 - 2030 1 2.4018000 37.1988000 6.6388000 8.1422900 - 2031 1 2.4143700 38.8480000 7.1659700 5.9393900 - 2032 2 -1.6681000 38.1586000 9.0705100 1.1556400 - 2033 1 2.6019500 38.9820000 10.2213000 1.9743500 - 2034 3 -0.0404006 44.4148000 14.8634000 8.1378900 - 2035 2 -1.6666300 39.6508000 3.8072900 4.9194600 - 2036 2 -1.6342300 38.3146000 0.8179480 7.4191600 - 2037 1 2.5079000 35.3150000 4.7142800 6.2506700 - 2038 1 2.6001800 37.4105000 1.8063200 6.4232500 - 2039 1 1.6198000 39.3963000 3.8276200 1.8299700 - 2040 1 2.3226900 35.2564000 9.8663100 11.2234000 - 2041 2 -1.5628300 37.1627000 9.8244000 13.5978000 - 2042 1 2.7477200 37.3294000 8.1941400 14.1156000 - 2043 2 -1.6560200 36.9226000 11.0829000 8.9395600 - 2044 2 -1.5544500 36.8264000 12.9319000 12.8355000 - 2045 2 -1.5799000 35.2073000 14.4364000 12.1280000 - 2046 2 -1.5883000 35.6937000 11.1768000 11.8722000 - 2047 2 -1.6036400 38.8384000 7.5913900 13.8059000 - 2048 2 -1.6561800 38.4808000 11.1351000 11.2896000 - 2049 1 2.7609600 34.8296000 12.7943000 11.8625000 - 2050 1 2.7746600 36.8889000 14.4952000 13.5423000 - 2051 1 2.4684600 37.9715000 12.1135000 10.0790000 - 2052 2 -1.5816800 39.9794000 11.2678000 1.2641600 - 2053 2 -1.6256100 37.0291000 9.4476200 5.0202900 - 2054 1 2.5059400 34.4786000 7.6964700 7.0003800 - 2055 2 -1.6083700 36.8488000 13.0236000 6.7579100 - 2056 2 -1.6340200 38.7487000 13.7723000 4.2610300 - 2057 1 2.4507700 34.1790000 11.5109000 6.6669700 - 2058 1 2.6717200 38.6234000 9.8523100 5.1979500 - 2059 2 -1.5476600 35.9720000 9.9274200 2.3528600 - 2060 2 -1.5826500 36.4035000 12.0187000 0.3691590 - 2061 2 -1.6305100 36.5223000 11.8475000 4.2527500 - 2062 2 -1.6174300 39.2599000 9.9108100 3.5537500 - 2063 1 2.7568300 35.8706000 10.2829000 3.9861300 - 2064 1 2.7685100 35.9279000 13.7228000 0.8746280 - 2065 2 -1.5870300 35.9235000 1.1996300 7.3752500 - 2066 2 -1.6411000 35.7098000 2.4956900 13.7176000 - 2067 2 -1.6535100 36.3979000 1.2892500 9.9008400 - 2068 3 0.2366140 40.2438000 0.2488650 7.8286100 - 2069 1 2.5396200 35.8981000 2.2424800 8.6193900 - 2070 2 -1.5947200 33.1325000 14.7490000 4.2569100 - 2071 2 -1.9337900 34.4702000 9.3582100 7.3793000 - 2072 2 -1.9126000 35.2385000 1.8596000 3.0219100 - 2073 2 -1.9581000 35.5915000 6.3673400 7.0734100 - 2074 2 -1.9319100 36.8199000 3.6295200 6.7525300 - 2075 2 -1.5893800 37.4922000 2.2791100 4.9401200 - 2076 1 2.6375700 36.6428000 1.1131400 4.1180800 - 2077 2 -1.9195700 39.1901000 5.5965000 1.7203400 - 2078 2 -1.6462200 36.5520000 7.2151700 2.4331000 - 2079 1 1.4733800 37.9259000 2.7165200 1.8020500 - 2080 2 -1.9241500 37.0875000 4.8777900 3.7598900 - 2081 1 2.6364200 36.4673000 8.5724100 1.5703800 - 2082 1 2.7115400 37.8451000 6.6009800 3.0320300 - 2083 3 -0.0426042 44.5750000 7.1865400 0.7782000 - 2084 3 0.0479593 40.6673000 2.2259000 0.4534770 - 2085 3 -0.0542478 42.5047000 1.0364400 1.9331400 - 2086 3 -0.0399543 44.5456000 2.1932500 0.8880890 - 2087 3 0.2020540 41.0553000 4.5496700 0.7667180 - 2088 3 -0.0204118 42.7120000 3.4432600 2.1086200 - 2089 3 -0.0394067 44.5816000 4.7100200 0.7901290 - 2090 3 0.0129862 42.6807000 5.8233700 2.1600800 - 2091 3 -0.0417319 44.6398000 7.2605000 3.2761800 - 2092 3 0.1132880 40.7508000 2.3471100 3.1474700 - 2093 3 -0.0128892 42.6151000 1.2052500 4.4385800 - 2094 3 -0.0432956 44.5887000 2.3206600 3.4087700 - 2095 3 0.2647260 40.4383000 4.8986300 3.4056400 - 2096 3 0.0296947 42.5982000 3.6571100 4.5831700 - 2097 3 -0.0386198 44.5971000 4.7828100 3.2896200 - 2098 3 0.0328510 42.5990000 6.0879600 4.6510800 - 2099 3 -0.0432873 44.5615000 7.3237300 5.7259200 - 2100 3 0.2705700 40.8695000 2.3598900 5.9092800 - 2101 3 0.0159870 42.5575000 1.1773100 6.9651500 - 2102 3 -0.0367191 44.4928000 2.4088800 5.8701000 - 2103 3 0.2850860 40.9134000 4.9806900 6.1281700 - 2104 3 0.0212076 42.5788000 3.6911100 7.1122800 - 2105 3 -0.0356418 44.5340000 4.8729800 5.8072700 - 2106 3 0.0071547 42.6700000 6.2155000 7.1071300 - 2107 1 2.6188200 30.4643000 14.4158000 11.1740000 - 2108 3 -0.0440142 44.4943000 14.7588000 5.6292600 - 2109 2 -1.5366600 31.2663000 0.3271250 14.1897000 - 2110 2 -1.6038100 30.3467000 1.0692100 8.4223200 - 2111 3 -0.0426540 44.3934000 14.6860000 0.7290600 - 2112 3 0.2112940 41.0357000 7.0249000 1.0276300 - 2113 3 0.3002220 41.0753000 7.4051400 3.3787800 - 2114 3 0.2287490 40.9935000 7.4107800 5.8083500 - 2115 3 0.2810460 40.8205000 9.4229400 0.8379400 - 2116 3 0.0180806 42.8097000 8.4089400 2.0180300 - 2117 3 -0.0376103 44.6108000 9.7064300 0.7261220 - 2118 3 0.0849711 42.4926000 11.1575000 1.7333000 - 2119 3 -0.0316880 44.3887000 12.2841000 0.5818890 - 2120 3 0.0741614 42.4496000 13.4303000 1.9753200 - 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3891 3 -0.0358663 57.5282000 28.1838000 16.8055000 - 3892 3 -0.0225378 51.9773000 29.6277000 20.4569000 - 3893 3 0.1478470 59.1129000 27.2044000 15.4147000 - 3894 3 -0.0171828 57.7534000 25.6175000 16.7076000 - 3895 3 -0.0379503 53.8918000 25.9701000 24.1024000 - 3896 3 -0.0268744 51.9845000 27.1883000 22.8844000 - 3897 3 -0.0260642 50.0376000 25.9302000 24.0632000 - 3898 3 -0.0464096 55.6978000 27.1597000 15.5853000 - 3899 3 0.2489000 59.5639000 24.2794000 15.4727000 - 3900 3 0.0100249 57.8109000 23.1203000 16.6879000 - 3901 3 -0.0472573 55.7236000 24.5953000 15.4295000 - 3902 3 -0.0384843 53.9704000 20.9488000 21.8872000 - 3903 3 -0.0269516 52.0476000 22.1999000 20.4699000 - 3904 3 -0.0268509 48.0792000 27.1867000 22.8257000 - 3905 3 -0.0257188 50.1492000 20.9804000 21.6319000 - 3906 3 -0.0259893 48.1780000 22.1995000 20.3391000 - 3907 3 -0.0380944 53.9268000 23.5232000 23.9634000 - 3908 3 -0.0274676 51.9943000 24.6680000 22.8602000 - 3909 3 -0.0259233 50.1061000 23.4217000 24.0568000 - 3910 3 -0.0370358 53.8703000 18.4788000 21.5694000 - 3911 3 -0.0269565 51.9769000 19.7190000 20.4325000 - 3912 3 -0.0251249 50.0806000 18.4997000 21.6916000 - 3913 3 -0.0255699 48.1957000 19.7618000 20.3881000 - 3914 3 -0.0329284 53.9034000 15.9890000 21.5152000 - 3915 3 -0.0252670 52.0001000 17.2157000 20.3962000 - 3916 3 -0.0264171 48.1626000 24.6838000 22.8259000 - 3917 3 -0.0220106 50.0774000 15.9774000 21.6843000 - 3918 3 -0.0236335 48.1809000 17.2289000 20.4208000 - 3919 3 -0.0223826 46.2301000 28.3224000 29.0016000 - 3920 3 -0.0385181 53.9338000 20.9075000 19.4225000 - 3921 3 -0.0265658 52.0351000 22.0864000 18.0010000 - 3922 3 -0.0247776 52.0832000 27.1446000 27.8212000 - 3923 2 -1.5975800 60.3167000 26.9170000 24.2787000 - 3924 3 -0.0257496 50.1117000 20.9357000 19.1665000 - 3925 3 -0.0254118 48.1558000 22.1213000 17.8640000 - 3926 3 -0.0380542 53.9363000 18.4465000 19.1436000 - 3927 3 -0.0266151 51.9919000 19.6316000 17.9929000 - 3928 3 -0.0248764 50.0794000 18.4871000 19.2340000 - 3929 3 -0.0249761 48.2009000 19.6536000 17.9227000 - 3930 3 -0.0279241 46.3700000 25.8703000 29.0017000 - 3931 3 -0.0342364 53.9919000 15.9494000 18.9716000 - 3932 3 -0.0248102 52.0498000 17.1297000 17.9733000 - 3933 3 -0.0210394 50.0679000 16.0078000 19.2335000 - 3934 3 -0.0230334 48.2028000 17.1910000 17.9317000 - 3935 3 -0.0390258 54.0210000 20.8349000 16.9530000 - 3936 3 -0.0238572 51.9693000 22.1477000 15.4881000 - 3937 3 -0.0239016 50.1472000 20.9111000 16.7142000 - 3938 3 -0.0225286 48.2348000 22.1511000 15.4038000 - 3939 3 -0.0300931 46.3816000 23.4081000 29.0859000 - 3940 3 -0.0385712 53.9997000 18.3350000 16.7659000 - 3941 3 -0.0242068 52.0438000 19.6665000 15.5493000 - 3942 3 -0.0228323 50.1493000 18.4309000 16.7784000 - 3943 3 -0.0216818 48.2096000 19.6474000 15.5016000 - 3944 3 -0.0351837 54.0709000 15.8563000 16.4398000 - 3945 3 -0.0278381 46.1429000 28.2650000 26.4334000 - 3946 3 -0.0223849 52.1143000 17.2276000 15.5258000 - 3947 3 -0.0186461 50.1619000 15.9951000 16.7512000 - 3948 3 -0.0196493 48.2377000 17.1693000 15.4780000 - 3949 3 -0.0326167 46.2607000 21.0039000 21.6345000 - 3950 3 -0.0331814 54.0472000 25.8910000 29.0810000 - 3951 3 -0.0319799 46.3551000 18.4877000 21.6413000 - 3952 3 -0.0319910 46.3192000 25.7706000 26.5229000 - 3953 3 -0.0299750 46.3219000 16.0487000 21.6901000 - 3954 3 -0.0332920 46.2317000 20.9432000 19.1788000 - 3955 3 -0.0317942 46.2701000 18.4805000 19.1180000 - 3956 3 -0.0298937 46.3329000 15.9873000 19.1754000 - 3957 3 -0.0332819 46.3240000 23.2984000 26.5859000 - 3958 3 -0.0331621 46.2531000 20.9017000 16.7014000 - 3959 3 -0.0321510 46.2605000 18.4117000 16.6644000 - 3960 3 -0.0316966 46.1033000 28.3771000 24.0300000 - 3961 3 -0.0302020 46.2923000 15.9537000 16.7398000 - 3962 3 -0.0187301 50.2141000 28.3641000 29.0858000 - 3963 3 -0.0310982 46.1551000 28.3118000 21.5422000 - 3964 3 -0.0339300 46.2208000 25.9550000 24.1512000 - 3965 3 -0.0226876 48.2663000 24.6585000 15.4139000 - 3966 3 -0.0240988 50.1111000 23.3771000 16.7046000 - 3967 3 -0.0225342 51.9698000 24.6766000 15.4793000 - 3968 3 -0.0365833 53.8361000 23.3254000 16.6698000 - 3969 3 -0.0218064 48.1907000 27.0894000 15.4092000 - 3970 3 -0.0239032 50.0903000 25.9042000 16.7358000 - 3971 3 -0.0209404 51.9866000 27.1683000 15.4338000 - 3972 3 -0.0333639 53.8329000 25.8486000 16.7334000 - 3973 3 -0.0340933 46.2387000 23.6076000 24.0881000 - 3974 3 -0.0217771 50.1126000 28.3907000 16.6584000 - 3975 3 -0.0299150 53.8064000 28.3380000 16.7605000 - 3976 3 -0.0261626 48.1873000 24.6403000 17.9042000 - 3977 3 -0.0257394 50.0955000 23.3863000 19.1687000 - 3978 3 -0.0260858 52.0190000 24.6049000 17.9805000 - 3979 3 -0.0381062 53.9770000 23.2967000 19.0808000 - 3980 3 -0.0254630 48.1918000 27.1586000 17.8818000 - 3981 3 -0.0258696 50.0917000 25.8896000 19.2061000 - 3982 3 -0.0248699 51.9626000 27.1055000 17.9709000 - 3983 3 -0.0360550 53.8677000 25.7921000 19.2831000 - 3984 3 -0.0241348 50.1020000 28.3708000 19.2123000 - 3985 3 -0.0338841 46.3934000 18.6219000 24.2575000 - 3986 3 -0.0330986 53.8744000 28.3559000 19.2013000 - 3987 3 0.3580560 59.5191000 22.2151000 20.2591000 - 3988 3 0.0293805 57.8800000 20.8918000 21.7693000 - 3989 3 -0.0509579 55.9215000 22.0617000 20.5549000 - 3990 3 0.3195770 59.7849000 19.2434000 20.5688000 - 3991 3 0.0199569 57.7344000 18.4280000 21.6461000 - 3992 3 -0.0514239 55.8967000 19.6252000 20.4749000 - 3993 3 -0.0230472 51.9963000 29.6650000 22.8896000 - 3994 3 0.0304181 57.9069000 16.0059000 21.4439000 - 3995 3 -0.0469478 55.8730000 17.1392000 20.3338000 - 3996 3 0.2978610 59.6609000 22.0638000 17.8381000 - 3997 3 0.0194643 57.9308000 20.7149000 19.3497000 - 3998 3 -0.0546279 55.9363000 21.9124000 18.1592000 - 3999 3 0.3260800 59.9009000 19.6445000 18.3187000 - 4000 3 0.0308091 57.8648000 18.3379000 19.1748000 - 4001 3 -0.0535062 55.9507000 19.4861000 18.0754000 - 4002 3 0.3431900 59.8448000 17.2277000 18.4413000 - 4003 3 0.0238314 57.7200000 15.9634000 19.0152000 - 4004 3 -0.0486321 55.8889000 17.1180000 17.7443000 - 4005 3 0.3542640 59.5521000 21.8182000 15.3731000 - 4006 3 0.0292323 57.9679000 20.6393000 16.8761000 - 4007 3 -0.0473496 55.7822000 22.1184000 15.6695000 - 4008 3 0.3269410 60.2392000 19.3908000 16.0754000 - 4009 3 0.0440832 57.9204000 18.2439000 16.7205000 - 4010 3 -0.0417709 55.9699000 19.5813000 15.6223000 - 4011 3 0.4143400 59.3112000 16.9839000 15.2379000 - 4012 3 0.0548697 57.6904000 15.7837000 16.4622000 - 4013 3 -0.0409691 55.9071000 17.2156000 15.2562000 - 4014 3 -0.0269305 48.1455000 24.6821000 20.3683000 - 4015 3 -0.0257371 50.0875000 23.4473000 21.6128000 - 4016 3 -0.0273658 52.0023000 24.6429000 20.4553000 - 4017 3 -0.0385283 54.0089000 23.4160000 21.5022000 - 4018 3 -0.0264990 48.1359000 27.1569000 20.3649000 - 4019 3 -0.0260054 50.0635000 25.9173000 21.6291000 - 4020 3 -0.0263781 51.9974000 27.1604000 20.4589000 - 4021 3 -0.0368282 53.9106000 25.8862000 21.7275000 - 4022 3 -0.0243368 50.0556000 28.4151000 21.6833000 - 4023 3 -0.0349361 53.9161000 28.3988000 21.6463000 - 4024 3 -0.0470080 55.7412000 17.3575000 22.7947000 - 4025 3 0.0300810 57.6187000 16.0642000 23.8827000 - 4026 3 0.3027070 59.5347000 17.3106000 23.1474000 - 4027 3 -0.0517202 55.9022000 19.8407000 22.9201000 - 4028 3 0.0118903 57.6859000 18.6534000 24.1177000 - 4029 3 0.2615240 59.6179000 19.7737000 23.0127000 - 4030 3 -0.0482584 55.9804000 22.3168000 23.0112000 - 4031 3 0.0183001 57.9236000 21.1096000 24.3550000 - 4032 3 0.3314690 59.4384000 22.2908000 22.9654000 - 4033 3 -0.0469513 55.8127000 17.2586000 25.3227000 - 4034 3 0.0307594 57.6735000 15.8425000 26.5572000 - 4035 3 0.2912650 59.2131000 17.2683000 25.3590000 - 4036 3 -0.0506005 55.8523000 19.7653000 25.4562000 - 4037 3 0.0197204 57.7118000 18.4508000 26.7162000 - 4038 3 0.2570010 59.4459000 19.5852000 25.4723000 - 4039 3 -0.0340504 46.3437000 21.1250000 24.1815000 - 4040 3 0.0000895 57.6659000 28.5633000 29.1218000 - 4041 3 -0.0184412 48.2542000 29.5195000 27.9972000 - 4042 3 0.2382200 59.4593000 27.2316000 28.1814000 - 4043 3 0.0328832 57.5339000 25.7443000 28.9031000 - 4044 3 -0.0471391 55.8298000 27.1852000 27.8793000 - 4045 3 0.3048900 59.7130000 24.5673000 27.7712000 - 4046 3 0.0494212 57.5842000 23.3178000 29.0619000 - 4047 3 -0.0410571 55.7257000 24.6667000 27.5986000 - 4048 3 0.1394180 59.4517000 29.1069000 18.0240000 - 4049 3 0.0126334 57.6429000 28.5643000 26.7260000 - 4050 3 0.3282380 59.4266000 27.4672000 25.9018000 - 4051 3 0.0459713 57.7445000 25.9264000 26.5065000 - 4052 3 -0.0422294 55.8121000 27.1602000 25.5045000 - 4053 3 -0.0218907 48.1149000 29.5064000 25.5014000 - 4054 3 0.0475012 57.7170000 23.4161000 26.6412000 - 4055 3 -0.0413539 55.8754000 24.7573000 25.1495000 - 4056 3 0.0393502 57.9379000 28.4682000 24.1980000 - 4057 3 -0.0498623 55.6496000 29.4713000 17.8844000 - 4058 3 0.3579620 59.7486000 27.3034000 22.3654000 - 4059 3 0.0846827 57.9475000 26.0634000 23.8904000 - 4060 3 -0.0416706 55.9226000 27.2330000 23.0418000 - 4061 3 0.4144010 59.6836000 24.6686000 22.3777000 - 4062 3 0.0579729 57.9520000 23.6836000 24.1591000 - 4063 3 -0.0415801 55.9401000 24.7743000 22.7631000 - 4064 3 -0.0470102 55.8747000 22.2870000 25.3977000 - 4065 3 -0.0325900 53.9197000 20.9544000 29.1451000 - 4066 3 -0.0252713 51.9705000 22.2014000 27.8254000 - 4067 3 -0.0215203 50.1203000 20.9263000 29.1051000 - 4068 3 0.0163123 57.8054000 20.8790000 26.9811000 - 4069 3 0.3239580 59.4675000 22.0466000 25.7171000 - 4070 3 -0.0466434 55.8531000 17.1907000 27.8798000 - 4071 3 0.0223390 57.8382000 16.1062000 28.9463000 - 4072 3 0.2951960 59.6289000 17.3052000 27.7912000 - 4073 3 -0.0254288 48.2436000 22.1657000 27.8208000 - 4074 3 -0.0487161 55.9024000 19.6916000 28.1326000 - 4075 3 0.0165942 58.0060000 18.5228000 29.2175000 - 4076 3 -0.0233931 48.1496000 29.6441000 20.4484000 - 4077 3 0.2655730 59.6866000 19.7214000 27.9764000 - 4078 3 -0.0451442 55.7994000 22.1965000 27.8437000 - 4079 3 0.0176820 57.9561000 20.9815000 29.4661000 - 4080 3 0.3136480 59.5519000 22.1595000 28.1209000 - 4081 3 -0.0327849 53.9837000 18.3965000 29.2188000 - 4082 3 -0.0251809 52.0368000 19.6849000 27.8981000 - 4083 3 -0.0211174 50.1153000 18.4564000 29.1392000 - 4084 3 -0.0257119 48.2146000 19.6724000 27.8909000 - 4085 3 -0.0308822 53.9732000 15.9902000 29.0494000 - 4086 3 -0.0237809 52.0726000 17.2004000 27.8785000 - 4087 3 -0.0190504 50.1298000 16.0088000 29.1338000 - 4088 3 -0.0242244 48.2102000 17.1858000 27.9164000 - 4089 3 -0.0371550 53.9334000 20.9066000 26.7264000 - 4090 3 -0.0273229 51.9874000 22.1764000 25.3235000 - 4091 3 -0.0251048 50.1075000 20.9130000 26.6023000 - 4092 3 -0.0264908 48.2493000 22.1835000 25.3443000 - 4093 3 -0.0365670 53.9622000 18.4583000 26.6562000 - 4094 3 -0.0265758 52.0318000 19.6912000 25.4020000 - 4095 3 -0.0250548 50.1330000 18.4146000 26.6852000 - 4096 3 -0.0264955 48.2823000 19.7044000 25.4177000 - 4097 3 -0.0333169 53.9648000 16.0243000 26.5592000 - 4098 3 -0.0255533 52.0420000 17.2120000 25.3658000 - 4099 3 -0.0227575 50.1345000 15.9474000 26.6791000 - 4100 3 -0.0252664 48.2595000 17.2185000 25.4445000 - 4101 3 -0.0378319 53.9663000 21.0358000 24.2893000 - 4102 3 -0.0270289 52.0423000 22.1827000 22.8960000 - 4103 3 -0.0258445 50.1433000 20.9454000 24.1097000 - 4104 3 -0.0259965 48.2046000 22.2165000 22.8162000 - 4105 3 -0.0367784 53.9188000 18.5513000 24.0845000 - 4106 3 -0.0268339 52.0156000 19.7186000 22.8964000 - 4107 3 -0.0256674 50.1773000 18.4594000 24.1749000 - 4108 3 -0.0260103 48.2370000 19.7738000 22.9121000 - 4109 3 -0.0330134 53.9629000 16.0622000 24.0630000 - 4110 3 -0.0254280 52.0206000 17.2449000 22.8686000 - 4111 3 -0.0229569 50.1378000 15.9634000 24.1728000 - 4112 3 -0.0243826 48.2441000 17.2526000 22.9462000 - 4113 3 -0.0321034 46.3987000 20.9352000 29.1261000 - 4114 3 -0.0343693 46.4246000 18.4726000 29.1960000 - 4115 3 -0.0329440 46.4132000 15.9662000 29.2095000 - 4116 3 -0.0345617 46.3267000 20.8373000 26.6296000 - 4117 3 -0.0358395 46.3295000 18.3585000 26.6877000 - 4118 3 -0.0344154 46.2979000 15.9382000 26.7743000 - 4119 3 0.1673490 59.1921000 29.6743000 15.4677000 - 4120 3 0.2994070 59.4640000 14.9872000 17.7896000 - 4121 3 -0.0499140 55.8210000 29.6900000 27.9096000 - 4122 3 -0.0227879 52.0164000 29.6528000 25.3616000 - 4123 3 -0.0439987 55.8257000 14.8862000 22.6898000 - 4124 3 -0.0449410 55.8639000 29.7222000 22.7932000 - 4125 3 0.4011260 60.2539000 24.9842000 24.5885000 - 4126 3 0.2888120 59.4294000 14.9051000 25.3258000 diff --git a/src/COLVARS/colvarproxy_lammps.cpp b/src/COLVARS/colvarproxy_lammps.cpp index dc989ad6de..265dc34f43 100644 --- a/src/COLVARS/colvarproxy_lammps.cpp +++ b/src/COLVARS/colvarproxy_lammps.cpp @@ -204,7 +204,7 @@ cvm::rvector colvarproxy_lammps::position_distance(cvm::atom_pos const &pos1, double xtmp = pos2.x - pos1.x; double ytmp = pos2.y - pos1.y; double ztmp = pos2.z - pos1.z; - _lmp->domain->minimum_image(xtmp,ytmp,ztmp); + _lmp->domain->minimum_image_big(xtmp,ytmp,ztmp); return {xtmp, ytmp, ztmp}; } diff --git a/src/PHONON/fix_phonon.cpp b/src/PHONON/fix_phonon.cpp index 786931a549..477898a305 100644 --- a/src/PHONON/fix_phonon.cpp +++ b/src/PHONON/fix_phonon.cpp @@ -400,7 +400,7 @@ void FixPhonon::end_of_step() ndim = sysdim; for (i = 1; i < nucell; ++i) { for (idim = 0; idim < sysdim; ++idim) dist2orig[idim] = Rnow[idx][ndim++] - Rnow[idx][idim]; - domain->minimum_image(dist2orig); + domain->minimum_image_big(dist2orig); for (idim = 0; idim < sysdim; ++idim) basis[i][idim] += dist2orig[idim]; } } diff --git a/src/REAXFF/fix_qtpie_reaxff.cpp b/src/REAXFF/fix_qtpie_reaxff.cpp index 0279032c7f..2f3f37d987 100644 --- a/src/REAXFF/fix_qtpie_reaxff.cpp +++ b/src/REAXFF/fix_qtpie_reaxff.cpp @@ -49,7 +49,6 @@ using namespace LAMMPS_NS; using namespace FixConst; static constexpr double CONV_TO_EV = 14.4; -static constexpr double SMALL = 1.0e-14; static constexpr double QSUMSMALL = 0.00001; static constexpr double ANGSTROM_TO_BOHRRADIUS = 1.8897261259; @@ -1101,7 +1100,6 @@ void FixQtpieReaxFF::calc_chi_eff() memset(&chi_eff[0],0,atom->nmax*sizeof(double)); const auto x = (const double * const *)atom->x; - const int ntypes = atom->ntypes; const int *type = atom->type; double dist,overlap,sum_n,sum_d,expa,expb,chia,chib,phia,phib,p,m; diff --git a/src/RIGID/fix_ehex.cpp b/src/RIGID/fix_ehex.cpp index dc5f220a87..313bd3b59a 100644 --- a/src/RIGID/fix_ehex.cpp +++ b/src/RIGID/fix_ehex.cpp @@ -434,7 +434,7 @@ bool FixEHEX::check_cluster(tagint *shake_atom, int n, Region *region) // take into account pbc - domain->minimum_image(xtemp); + domain->minimum_image_big(xtemp); for (int k = 0; k < 3; k++) xcom[k] += mi * (x[lid[0]][k] + xtemp[k]); } diff --git a/src/angle_zero.cpp b/src/angle_zero.cpp index aad7f36d05..39ff64d2bb 100644 --- a/src/angle_zero.cpp +++ b/src/angle_zero.cpp @@ -54,13 +54,13 @@ void AngleZero::compute(int eflag, int vflag) void AngleZero::settings(int narg, char **arg) { - if ((narg != 0) && (narg != 1)) error->all(FLERR, "Illegal angle_style command"); + if (narg > 1) error->all(FLERR, "Too many angle_style zero keywords"); if (narg == 1) { if (strcmp("nocoeff", arg[0]) == 0) coeffflag = 0; else - error->all(FLERR, "Illegal angle_style command"); + error->all(FLERR, "Unknown angle_style zero keyword {}", arg[0]); } } diff --git a/src/dump.cpp b/src/dump.cpp index c648016abc..7773be5ef2 100644 --- a/src/dump.cpp +++ b/src/dump.cpp @@ -73,6 +73,7 @@ Dump::Dump(LAMMPS *lmp, int /*narg*/, char **arg) : clearstep = 0; sort_flag = 0; + sortcol = 0; balance_flag = 0; append_flag = 0; buffer_allow = 0; diff --git a/src/fix_vector.cpp b/src/fix_vector.cpp index 7c75f93a3a..3703e96130 100644 --- a/src/fix_vector.cpp +++ b/src/fix_vector.cpp @@ -114,9 +114,11 @@ FixVector::FixVector(LAMMPS *lmp, int narg, char **arg) : error->all(FLERR, "Fix for fix {} vector not computed at compatible time", val.id); if (val.argindex == 0) + value = ifix->extscalar; + else if (ifix->extvector >= 0) value = ifix->extvector; else - value = ifix->extarray; + value = ifix->extlist[val.argindex - 1]; val.val.f = ifix; } else if (val.which == ArgInfo::VARIABLE) { diff --git a/src/library.cpp b/src/library.cpp index 9876d363e5..2f915f1baf 100644 --- a/src/library.cpp +++ b/src/library.cpp @@ -519,7 +519,7 @@ must be freed with :cpp:func:`lammps_free` after use to avoid a memory leak. \endverbatim * * \param handle pointer to a previously created LAMMPS instance - * \param cmd string with a single LAMMPS input line + * \param line string with a single LAMMPS input line * \return string with expanded line */ char *lammps_expand(void *handle, const char *line) diff --git a/src/lmptype.h b/src/lmptype.h index d2181c9898..ab3c97d5ad 100644 --- a/src/lmptype.h +++ b/src/lmptype.h @@ -287,7 +287,7 @@ struct multitype { int64_t b; } data; - multitype() : type(LAMMPS_NONE) { data.d = 0.0; } + multitype() noexcept : type(LAMMPS_NONE) { data.d = 0.0; } multitype(const multitype &) = default; multitype(multitype &&) = default; ~multitype() = default; diff --git a/src/tokenizer.h b/src/tokenizer.h index 42a62fefa0..2334c52790 100644 --- a/src/tokenizer.h +++ b/src/tokenizer.h @@ -59,17 +59,21 @@ class TokenizerException : public std::exception { std::string message; public: - // remove unused default constructor + /** The default constructor is disabled */ TokenizerException() = delete; /** Thrown during retrieving or skipping tokens * - * \param msg String with error message - * \param token String of the token/word that caused the error */ + * \param msg String with error message + * \param token String of the token or word that caused the error */ explicit TokenizerException(const std::string &msg, const std::string &token); /** Retrieve message describing the thrown exception - * \return string with error message */ + * + * This function provides the message that can be retrieved when the corresponding + * exception is caught. + * + * \return String with error message */ const char *what() const noexcept override { return message.c_str(); } }; diff --git a/src/utils.h b/src/utils.h index 2fbbd339e5..200963ff28 100644 --- a/src/utils.h +++ b/src/utils.h @@ -59,7 +59,7 @@ namespace utils { void missing_cmd_args(const std::string &file, int line, const std::string &cmd, Error *error); - /* Internal function handling the argument list for logmesg(). */ + /*! Internal function handling the argument list for logmesg(). */ void fmtargs_logmesg(LAMMPS *lmp, fmt::string_view format, fmt::format_args args); @@ -426,12 +426,11 @@ This functions adds the following case to :cpp:func:`utils::bounds() containing the 3 sub-strings */ std::vector parse_grid_id(const char *file, int line, const std::string &name, diff --git a/tools/lammps-gui/CMakeLists.txt b/tools/lammps-gui/CMakeLists.txt index fc111f5c64..5ac23daac7 100644 --- a/tools/lammps-gui/CMakeLists.txt +++ b/tools/lammps-gui/CMakeLists.txt @@ -205,7 +205,7 @@ if(FLATPAK_COMMAND AND FLATPAK_BUILDER) file(STRINGS ${LAMMPS_DIR}/src/version.h line REGEX LAMMPS_VERSION) string(REGEX REPLACE "#define LAMMPS_VERSION \"([0-9]+) ([A-Za-z][A-Za-z][A-Za-z])[A-Za-z]* ([0-9]+)\"" "\\1\\2\\3" LAMMPS_RELEASE "${line}") - set(FLATPAK_BUNDLE "LAMMPS_GUI-Linux-amd64-${LAMMPS_RELEASE}.flatpak") + set(FLATPAK_BUNDLE "LAMMPS-Linux-x86_64-GUI-${LAMMPS_RELEASE}.flatpak") add_custom_target(flatpak COMMAND ${FLATPAK_COMMAND} --user remote-add --if-not-exists flathub https://dl.flathub.org/repo/flathub.flatpakrepo COMMAND ${FLATPAK_BUILDER} --force-clean --verbose --repo=${CMAKE_CURRENT_BINARY_DIR}/flatpak-repo diff --git a/tools/lammps-gui/lammps-gui.appdata.xml b/tools/lammps-gui/lammps-gui.appdata.xml index 4c8843957e..1f74fc479c 100644 --- a/tools/lammps-gui/lammps-gui.appdata.xml +++ b/tools/lammps-gui/lammps-gui.appdata.xml @@ -56,6 +56,9 @@ + move cursor to end of log buffer before inserting new text + remove empirical filter to remove outliers from corrupted data + change tutorial download URL to tutorial website diff --git a/tools/lammps-gui/org.lammps.lammps-gui.yml b/tools/lammps-gui/org.lammps.lammps-gui.yml index 548c4ce93e..02d517e210 100644 --- a/tools/lammps-gui/org.lammps.lammps-gui.yml +++ b/tools/lammps-gui/org.lammps.lammps-gui.yml @@ -88,6 +88,7 @@ modules: - -D PKG_QTB=yes - -D PKG_REACTION=yes - -D PKG_REAXFF=yes + - -D PKG_RHEO=yes - -D PKG_RIGID=yes - -D PKG_SHOCK=yes - -D PKG_SMTBQ=yes