diff --git a/doc/src/Eqs/bond_oxdna_fene.tex b/doc/src/Eqs/bond_oxdna_fene.tex new file mode 100644 index 0000000000..e911e07649 --- /dev/null +++ b/doc/src/Eqs/bond_oxdna_fene.tex @@ -0,0 +1,9 @@ +\documentclass[12pt]{article} + +\begin{document} + +$$ + E = - \frac{\epsilon}{2} \ln \left[ 1 - \left(\frac{r-r0}{\Delta}\right)^2\right] +$$ + +\end{document} diff --git a/doc/src/PDF/USER-CGDNA-overview.pdf b/doc/src/PDF/USER-CGDNA-overview.pdf new file mode 100644 index 0000000000..092451b461 Binary files /dev/null and b/doc/src/PDF/USER-CGDNA-overview.pdf differ diff --git a/doc/src/Section_packages.txt b/doc/src/Section_packages.txt index 341483d7a7..60ebe8ff69 100644 --- a/doc/src/Section_packages.txt +++ b/doc/src/Section_packages.txt @@ -84,7 +84,6 @@ Package, Description, Author(s), Doc page, Example, Library "PERI"_#PERI, Peridynamics models, Mike Parks (Sandia), "pair_style peri"_pair_peri.html, peri, - "POEMS"_#POEMS, coupled rigid body motion, Rudra Mukherjee (JPL), "fix poems"_fix_poems.html, rigid, lib/poems "PYTHON"_#PYTHON, embed Python code in an input script, -, "python"_python.html, python, lib/python -"REAX"_#REAX, ReaxFF potential, Aidan Thompson (Sandia), "pair_style reax"_pair_reax.html, reax, lib/reax "REPLICA"_#REPLICA, multi-replica methods, -, "Section 6.6.5"_Section_howto.html#howto_5, tad, - "RIGID"_#RIGID, rigid bodies, -, "fix rigid"_fix_rigid.html, rigid, - "SHOCK"_#SHOCK, shock loading methods, -, "fix msst"_fix_msst.html, -, - @@ -1140,6 +1139,7 @@ Package, Description, Author(s), Doc page, Example, Pic/movie, Library "USER-ATC"_#USER-ATC, atom-to-continuum coupling, Jones & Templeton & Zimmerman (1), "fix atc"_fix_atc.html, USER/atc, "atc"_atc, lib/atc "USER-AWPMD"_#USER-AWPMD, wave-packet MD, Ilya Valuev (JIHT), "pair_style awpmd/cut"_pair_awpmd.html, USER/awpmd, -, lib/awpmd "USER-CG-CMM"_#USER-CG-CMM, coarse-graining model, Axel Kohlmeyer (Temple U), "pair_style lj/sdk"_pair_sdk.html, USER/cg-cmm, "cg"_cg, - +"USER-CGDNA"_#USER-CGDNA, coarse-grained DNA force fields, Oliver Henrich (U Edinburgh), src/USER-CGDNA/README, USER/cgdna, -, - "USER-COLVARS"_#USER-COLVARS, collective variables, Fiorin & Henin & Kohlmeyer (2), "fix colvars"_fix_colvars.html, USER/colvars, "colvars"_colvars, lib/colvars "USER-DIFFRACTION"_#USER-DIFFRACTION, virutal x-ray and electron diffraction, Shawn Coleman (ARL),"compute xrd"_compute_xrd.html, USER/diffraction, -, - "USER-DPD"_#USER-DPD, reactive dissipative particle dynamics (DPD), Larentzos & Mattox & Brennan (5), src/USER-DPD/README, USER/dpd, -, - @@ -1284,6 +1284,32 @@ him directly if you have questions. :line +USER-CGDNA package :link(USER-CGDNA),h5 + +Contents: The CGDNA package implements coarse-grained force fields +for single- and double-stranded DNA. This is at the moment mainly +the oxDNA model, developed by Doye, Louis and Ouldridge at the +University of Oxford. +The package also contains Langevin-type rigid-body integrators +with improved stability. + +See these doc pages to get started: + +"bond_style oxdna_fene"_bond_oxdna_fene.html + +"pair_style oxdna_excv"_pair_oxdna_excv.html + +"fix nve/dotc/langevin"_fix_nve_dotc_langevin.html + +Supporting info: /src/USER-CGDNA/README, "bond_style oxdna_fene"_bond_oxdna_fene.html, +"pair_style oxdna_excv"_pair_oxdna_excv.html, "fix nve/dotc/langevin"_fix_nve_dotc_langevin.html + +Author: Oliver Henrich at the University of Edinburgh, UK (o.henrich +at epcc.ed.ac.uk or ohenrich at ph.ed.ac.uk). Contact him directly +if you have any questions. + +:line + USER-COLVARS package :link(USER-COLVARS),h5 Contents: COLVARS stands for collective variables which can be used to diff --git a/doc/src/bond_oxdna_fene.txt b/doc/src/bond_oxdna_fene.txt new file mode 100644 index 0000000000..23018c2ab7 --- /dev/null +++ b/doc/src/bond_oxdna_fene.txt @@ -0,0 +1,70 @@ +"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c + +:link(lws,http://lammps.sandia.gov) +:link(ld,Manual.html) +:link(lc,Section_commands.html#comm) + +:line + +bond_style oxdna_fene command :h3 + +[Syntax:] + +bond_style oxdna_fene :pre + +[Examples:] + +bond_style oxdna_fene +bond_coeff * 2.0 0.25 0.7525 :pre + +[Description:] + +The {oxdna_fene} bond style uses the potential + +:c,image(Eqs/bond_oxdna_fene.jpg) + +to define a modified finite extensible nonlinear elastic (FENE) potential +"(Ouldridge)"_#oxdna_fene to model the connectivity of the phosphate backbone +in the oxDNA force field for coarse-grained modelling of DNA. + +The following coefficients must be defined for the bond type via the +"bond_coeff"_bond_coeff.html command as given in the above example, or in +the data file or restart files read by the "read_data"_read_data.html +or "read_restart"_read_restart.html commands: + +epsilon (energy) +Delta (distance) +r0 (distance) :ul + +NOTE: This bond style has to be used together with the corresponding oxDNA pair styles +for excluded volume interaction {oxdna_excv}, stacking {oxdna_stk}, cross-stacking {oxdna_xstk} +and coaxial stacking interaction {oxdna_coaxstk} as well as hydrogen-bonding interaction {oxdna_hbond} (see also documentation of +"pair_style oxdna_excv"_pair_oxdna_excv.html). The coefficients +in the above example have to be kept fixed and cannot be changed without reparametrizing the entire model. + +Example input and data files can be found in /examples/USER/cgdna/examples/duplex1/ and /duplex2/. +A simple python setup tool which creates single straight or helical DNA strands, +DNA duplexes or arrays of DNA duplexes can be found in /examples/USER/cgdna/util/. +A technical report with more information on the model, the structure of the input file, +the setup tool and the performance of the LAMMPS-implementation of oxDNA +can be found "here"_PDF/USER-CGDNA-overview.pdf. + +:line + +[Restrictions:] + +This bond style can only be used if LAMMPS was built with the +USER-CGDNA package and the MOLECULE and ASPHERE package. See the "Making +LAMMPS"_Section_start.html#start_3 section for more info on packages. + + +[Related commands:] + +"pair_style oxdna_excv"_pair_oxdna_excv.html, "fix nve/dotc/langevin"_fix_nve_dotc_langevin.html, "bond_coeff"_bond_coeff.html + +[Default:] none + +:line + +:link(oxdna_fene) +[(Ouldridge)] T.E. Ouldridge, A.A. Louis, J.P.K. Doye, J. Chem. Phys. 134, 085101 (2011). diff --git a/doc/src/fix_nve_dot.txt b/doc/src/fix_nve_dot.txt new file mode 100644 index 0000000000..4c80cc2dd4 --- /dev/null +++ b/doc/src/fix_nve_dot.txt @@ -0,0 +1,61 @@ +"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c + +:link(lws,http://lammps.sandia.gov) +:link(ld,Manual.html) +:link(lc,Section_commands.html#comm) + +:line + +fix nve/dot command :h3 + +[Syntax:] + +fix ID group-ID nve/dot :pre + +ID, group-ID are documented in "fix"_fix.html command :ulb,l +nve/dot = style name of this fix command :l +:ule + +[Examples:] + +fix 1 all nve/dot :pre + +[Description:] + +Apply a rigid-body integrator as described in "(Davidchack)"_#Davidchack +to a group of atoms, but without Langevin dynamics. +This command performs Molecular dynamics (MD) +via a velocity-Verlet algorithm and an evolution operator that rotates +the quaternion degrees of freedom, similar to the scheme outlined in "(Miller)"_#Miller. + +This command is the equivalent of the "fix nve/dotc/langevin"_fix_nve_dotc_langevin.html +without damping and noise and can be used to determine the stability range +in a NVE ensemble prior to using the Langevin-type DOTC-integrator +(see also "fix nve/dotc/langevin"_fix_nve_dotc_langevin.html). +The command is equivalent to the "fix nve"_fix_nve.html. +The particles are always considered to have a finite size. + +An example input file can be found in /examples/USER/cgdna/examples/duplex1/. +A technical report with more information on this integrator can be found +"here"_PDF/USER-CGDNA-overview.pdf. + +:line + +[Restrictions:] + +These pair styles can only be used if LAMMPS was built with the +USER-CGDNA package and the MOLECULE and ASPHERE package. See the "Making +LAMMPS"_Section_start.html#start_3 section for more info on packages. + +[Related commands:] + +"fix nve/dotc/langevin"_fix_nve_dotc_langevin.html, "fix nve"_fix_nve.html + +[Default:] none + +:line + +:link(Davidchack) +[(Davidchack)] R.L Davidchack, T.E. Ouldridge, and M.V. Tretyakov. J. Chem. Phys. 142, 144114 (2015). +:link(Miller) +[(Miller)] T. F. Miller III, M. Eleftheriou, P. Pattnaik, A. Ndirango, G. J. Martyna, J. Chem. Phys., 116, 8649-8659 (2002). diff --git a/doc/src/fix_nve_dotc_langevin.txt b/doc/src/fix_nve_dotc_langevin.txt new file mode 100644 index 0000000000..e89151e3b0 --- /dev/null +++ b/doc/src/fix_nve_dotc_langevin.txt @@ -0,0 +1,134 @@ +"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c + +:link(lws,http://lammps.sandia.gov) +:link(ld,Manual.html) +:link(lc,Section_commands.html#comm) + +:line + +fix nve/dotc/langevin command :h3 + +[Syntax:] + +fix ID group-ID nve/dotc/langevin Tstart Tstop damp seed keyword value :pre + +ID, group-ID are documented in "fix"_fix.html command :ulb,l +nve/dotc/langevin = style name of this fix command :l +Tstart,Tstop = desired temperature at start/end of run (temperature units) :l +damp = damping parameter (time units) :l +seed = random number seed to use for white noise (positive integer) :l +keyword = {angmom} :l + {angmom} value = factor + factor = do thermostat rotational degrees of freedom via the angular momentum and apply numeric scale factor as discussed below :pre +:ule + +[Examples:] + +fix 1 all nve/dotc/langevin 1.0 1.0 0.03 457145 angmom 10 :pre + +[Description:] + +Apply a rigid-body Langevin-type integrator of the kind "Langevin C" +as described in "(Davidchack)"_#Davidchack +to a group of atoms, which models an interaction with an implicit background +solvent. This command performs Brownian dynamics (BD) +via a technique that splits the integration into a deterministic Hamiltonian +part and the Ornstein-Uhlenbeck process for noise and damping. +The quaternion degrees of freedom are updated though an evolution +operator which performs a rotation in quaternion space, preserves +the quaternion norm and is akin to "(Miller)"_#Miller. + +In terms of syntax this command has been closely modelled on the +"fix langevin"_fix_langevin.html and its {angmom} option. But it combines +the "fix nve"_fix_nve.html and the "fix langevin"_fix_langevin.html in +one single command. The main feature is improved stability +over the standard integrator, permitting slightly larger timestep sizes. + +NOTE: Unlike the "fix langevin"_fix_langevin.html this command performs +also time integration of the translational and quaternion degrees of freedom. + +The total force on each atom will have the form: + +F = Fc + Ff + Fr +Ff = - (m / damp) v +Fr is proportional to sqrt(Kb T m / (dt damp)) :pre + +Fc is the conservative force computed via the usual inter-particle +interactions ("pair_style"_pair_style.html, +"bond_style"_bond_style.html, etc). + +The Ff and Fr terms are implicitly taken into account by this fix +on a per-particle basis. + +Ff is a frictional drag or viscous damping term proportional to the +particle's velocity. The proportionality constant for each atom is +computed as m/damp, where m is the mass of the particle and damp is +the damping factor specified by the user. + +Fr is a force due to solvent atoms at a temperature T randomly bumping +into the particle. As derived from the fluctuation/dissipation +theorem, its magnitude as shown above is proportional to sqrt(Kb T m / +dt damp), where Kb is the Boltzmann constant, T is the desired +temperature, m is the mass of the particle, dt is the timestep size, +and damp is the damping factor. Random numbers are used to randomize +the direction and magnitude of this force as described in +"(Dunweg)"_#Dunweg, where a uniform random number is used (instead of +a Gaussian random number) for speed. + +:line + +{Tstart} and {Tstop} have to be constant values, i.e. they cannot +be variables. + +The {damp} parameter is specified in time units and determines how +rapidly the temperature is relaxed. For example, a value of 0.03 +means to relax the temperature in a timespan of (roughly) 0.03 time +units tau (see the "units"_units.html command). +The damp factor can be thought of as inversely related to the +viscosity of the solvent, i.e. a small relaxation time implies a +hi-viscosity solvent and vice versa. See the discussion about gamma +and viscosity in the documentation for the "fix +viscous"_fix_viscous.html command for more details. + +The random # {seed} must be a positive integer. A Marsaglia random +number generator is used. Each processor uses the input seed to +generate its own unique seed and its own stream of random numbers. +Thus the dynamics of the system will not be identical on two runs on +different numbers of processors. + +The keyword/value option has to be used in the following way: + +This fix has to be used together with the {angmom} keyword. The +particles are always considered to have a finite size. +The keyword {angmom} enables thermostatting of the rotational degrees of +freedom in addition to the usual translational degrees of freedom. + +The scale factor after the {angmom} keyword gives the ratio of the rotational to +the translational friction coefficient. + +An example input file can be found in /examples/USER/cgdna/examples/duplex2/. +A technical report with more information on this integrator can be found +"here"_PDF/USER-CGDNA-overview.pdf. + +:line + +[Restrictions:] + +These pair styles can only be used if LAMMPS was built with the +USER-CGDNA package and the MOLECULE and ASPHERE package. See the "Making +LAMMPS"_Section_start.html#start_3 section for more info on packages. + +[Related commands:] + +"fix nve"_fix_nve.html, "fix langevin"_fix_langevin.html, "fix nve/dot"_fix_nve_dot.html, + +[Default:] none + +:line + +:link(Davidchack) +[(Davidchack)] R.L Davidchack, T.E. Ouldridge, M.V. Tretyakov. J. Chem. Phys. 142, 144114 (2015). +:link(Miller) +[(Miller)] T. F. Miller III, M. Eleftheriou, P. Pattnaik, A. Ndirango, G. J. Martyna, J. Chem. Phys., 116, 8649-8659 (2002). +:link(Dunweg) +[(Dunweg)] B. Dunweg, W. Paul, Int. J. Mod. Phys. C, 2, 817-27 (1991). diff --git a/doc/src/lammps.book b/doc/src/lammps.book index 307b182fe2..6bf4137d61 100644 --- a/doc/src/lammps.book +++ b/doc/src/lammps.book @@ -192,7 +192,6 @@ fix_meso.html fix_meso_stationary.html fix_momentum.html fix_move.html -fix_mscg.html fix_msst.html fix_neb.html fix_nh.html @@ -208,6 +207,8 @@ fix_nve.html fix_nve_asphere.html fix_nve_asphere_noforce.html fix_nve_body.html +fix_nve_dot.html +fix_nve_dotc_langevin.html fix_nve_eff.html fix_nve_limit.html fix_nve_line.html @@ -215,7 +216,6 @@ fix_nve_manifold_rattle.html fix_nve_noforce.html fix_nve_sphere.html fix_nve_tri.html -fix_nvk.html fix_nvt_asphere.html fix_nvt_body.html fix_nvt_manifold_rattle.html @@ -456,6 +456,7 @@ pair_multi_lucy_rx.html pair_nb3b_harmonic.html pair_nm.html pair_none.html +pair_oxdna_excv.html pair_peri.html pair_polymorphic.html pair_quip.html @@ -494,6 +495,7 @@ pair_zero.html bond_class2.html bond_fene.html bond_fene_expand.html +bond_oxdna_fene.html bond_harmonic.html bond_harmonic_shift.html bond_harmonic_shift_cut.html diff --git a/doc/src/pair_oxdna_excv.txt b/doc/src/pair_oxdna_excv.txt new file mode 100644 index 0000000000..23a727b3b9 --- /dev/null +++ b/doc/src/pair_oxdna_excv.txt @@ -0,0 +1,80 @@ +"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c + +:link(lws,http://lammps.sandia.gov) +:link(ld,Manual.html) +:link(lc,Section_commands.html#comm) + +:line + +pair_style oxdna_excv command :h3 +pair_style oxdna_stk command :h3 +pair_style oxdna_hbond command :h3 +pair_style oxdna_xstk command :h3 +pair_style oxdna_coaxstk command :h3 + +[Syntax:] + +pair_style style :pre + +style = {hybrid/overlay oxdna_excv oxdna_stk oxdna_hbond oxdna_xstk oxdna_coaxstk} :ul + +[Examples:] + +pair_style hybrid/overlay oxdna_excv oxdna_stk oxdna_hbond oxdna_xstk oxdna_coaxstk +pair_coeff * * oxdna_excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 +pair_coeff * * oxdna_stk 1.61048 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna_hbond 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 1 4 oxdna_hbond 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 2 3 oxdna_hbond 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff * * oxdna_xstk 47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 +pair_coeff * * oxdna_coaxstk 46.0 0.4 0.6 0.22 0.58 2.0 2.541592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 -0.65 2.0 -0.65 :pre + +[Description:] + +The {oxdna} pair styles compute the pairwise-additive parts of the oxDNA force field +for coarse-grained modelling of DNA. The effective interaction between the nucleotides consists of potentials for the +excluded volume interaction {oxdna_excv}, the stacking {oxdna_stk}, cross-stacking {oxdna_xstk} +and coaxial stacking interaction {oxdna_coaxstk} as well +as the hydrogen-bonding interaction {oxdna_hbond} between complementary pairs of nucleotides on +opposite strands. + +The exact functional form of the pair styles is rather complex, which manifests itself in the 144 coefficients +in the above example. The individual potentials consist of products of modulation factors, +which themselves are constructed from a number of more basic potentials +(Morse, Lennard-Jones, harmonic angle and distance) as well as quadratic smoothing and modulation terms. +We refer to "(Ouldridge-DPhil)"_#Ouldridge-DPhil and "(Ouldridge)"_#Ouldridge +for a detailed description of the oxDNA force field. + +NOTE: These pair styles have to be used together with the related oxDNA bond style +{oxdna_fene} for the connectivity of the phosphate backbone (see also documentation of +"bond_style oxdna_fene"_bond_oxdna_fene.html). The coefficients +in the above example have to be kept fixed and cannot be changed without reparametrizing the entire model. + +Example input and data files can be found in /examples/USER/cgdna/examples/duplex1/ and /duplex2/. +A simple python setup tool which creates single straight or helical DNA strands, +DNA duplexes or arrays of DNA duplexes can be found in /examples/USER/cgdna/util/. +A technical report with more information on the model, the structure of the input file, +the setup tool and the performance of the LAMMPS-implementation of oxDNA +can be found "here"_PDF/USER-CGDNA-overview.pdf. + +:line + +[Restrictions:] + +These pair styles can only be used if LAMMPS was built with the +USER-CGDNA package and the MOLECULE and ASPHERE package. See the "Making +LAMMPS"_Section_start.html#start_3 section for more info on packages. + +[Related commands:] + +"bond_style oxdna_fene"_bond_oxdna_fene.html, "fix nve/dotc/langevin"_fix_nve_dotc_langevin.html, "pair_coeff"_pair_coeff.html + +[Default:] none + +:line + +:link(Ouldridge-DPhil) +[(Ouldrigde-DPhil)] T.E. Ouldridge, Coarse-grained modelling of DNA and DNA self-assembly, DPhil. University of Oxford (2011). + +:link(Ouldridge) +[(Ouldridge)] T.E. Ouldridge, A.A. Louis, J.P.K. Doye, J. Chem. Phys. 134, 085101 (2011). diff --git a/examples/USER/cgdna/README b/examples/USER/cgdna/README new file mode 100644 index 0000000000..52f32ef1aa --- /dev/null +++ b/examples/USER/cgdna/README @@ -0,0 +1,28 @@ +This directory contains example data and input files +and utility scripts for the oxDNA coarse-grained model +for DNA. + +/examples/duplex1: +Input, data and log files for a DNA duplex (double-stranded DNA) +consisiting of 5 base pairs. The duplex contains two strands with +complementary base pairs. The topology is + +A - A - A - A - A +| | | | | +T - T - T - T - T + +/examples/duplex2: +Input, data and log files for a nicked DNA duplex (double-stranded DNA) +consisiting of 8 base pairs. The duplex contains strands with +complementary base pairs, but the backbone on one side is not continuous: +two individual strands on one side form a duplex with a longer single +strand on the other side. The topology is + +A - A - A - A - A - A - A - A +| | | | | | | | +T - T - T T - T - T - T - T + +/util: +This directory contains a simple python setup tool which creates +single straight or helical DNA strands, DNA duplexes or arrays of DNA +duplexes. diff --git a/examples/USER/cgdna/examples/duplex1/data.duplex1 b/examples/USER/cgdna/examples/duplex1/data.duplex1 new file mode 100644 index 0000000000..98fad9ca21 --- /dev/null +++ b/examples/USER/cgdna/examples/duplex1/data.duplex1 @@ -0,0 +1,74 @@ +# LAMMPS data file +10 atoms +10 ellipsoids +8 bonds + +4 atom types +1 bond types + +# System size +-20.000000 20.000000 xlo xhi +-20.000000 20.000000 ylo yhi +-20.000000 20.000000 zlo zhi + +# Atom masses for each atom type +Masses + +1 3.1575 +2 3.1575 +3 3.1575 +4 3.1575 + +# Atom-ID, type, position, molecule-ID, ellipsoid flag, density +Atoms + +1 1 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 1 1 1 +2 1 1.3274493266864451e-01 -4.2912827978022683e-01 3.7506163469402809e-01 1 1 1 +3 1 4.8460810659772807e-01 -7.0834970533509178e-01 7.5012326938805618e-01 1 1 1 +4 1 9.3267359196674593e-01 -7.4012419946742802e-01 1.1251849040820843e+00 1 1 1 +5 1 1.3204192238113461e+00 -5.1335201721887447e-01 1.5002465387761124e+00 1 1 1 +6 4 1.9958077618865377e-01 5.1335201721887447e-01 1.5002465387761124e+00 1 1 1 +7 4 5.8732640803325409e-01 7.4012419946742802e-01 1.1251849040820843e+00 1 1 1 +8 4 1.0353918934022719e+00 7.0834970533509178e-01 7.5012326938805618e-01 1 1 1 +9 4 1.3872550673313555e+00 4.2912827978022683e-01 3.7506163469402809e-01 1 1 1 +10 4 1.5200000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 1 1 1 + +# Atom-ID, translational, rotational velocity +Velocities + +1 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +2 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +3 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +4 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +5 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +6 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +7 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +8 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +9 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +10 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + +# Atom-ID, shape, quaternion +Ellipsoids + +1 1.1739845031423408e+00 1.1739845031423408e+00 1.1739845031423408e+00 1.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +2 1.1739845031423408e+00 1.1739845031423408e+00 1.1739845031423408e+00 9.5533648912560598e-01 0.0000000000000000e+00 0.0000000000000000e+00 2.9552020666133955e-01 +3 1.1739845031423408e+00 1.1739845031423408e+00 1.1739845031423408e+00 8.2533561490967822e-01 0.0000000000000000e+00 0.0000000000000000e+00 5.6464247339503526e-01 +4 1.1739845031423408e+00 1.1739845031423408e+00 1.1739845031423408e+00 6.2160996827066439e-01 0.0000000000000000e+00 0.0000000000000000e+00 7.8332690962748319e-01 +5 1.1739845031423408e+00 1.1739845031423408e+00 1.1739845031423408e+00 3.6235775447667351e-01 0.0000000000000000e+00 0.0000000000000000e+00 9.3203908596722607e-01 +6 1.1739845031423408e+00 1.1739845031423408e+00 1.1739845031423408e+00 0.0000000000000000e+00 9.3203908596722607e-01 -3.6235775447667351e-01 0.0000000000000000e+00 +7 1.1739845031423408e+00 1.1739845031423408e+00 1.1739845031423408e+00 0.0000000000000000e+00 7.8332690962748319e-01 -6.2160996827066439e-01 0.0000000000000000e+00 +8 1.1739845031423408e+00 1.1739845031423408e+00 1.1739845031423408e+00 0.0000000000000000e+00 5.6464247339503526e-01 -8.2533561490967822e-01 0.0000000000000000e+00 +9 1.1739845031423408e+00 1.1739845031423408e+00 1.1739845031423408e+00 0.0000000000000000e+00 2.9552020666133955e-01 -9.5533648912560598e-01 0.0000000000000000e+00 +10 1.1739845031423408e+00 1.1739845031423408e+00 1.1739845031423408e+00 0.0000000000000000e+00 0.0000000000000000e+00 -1.0000000000000000e+00 0.0000000000000000e+00 + +# Bond topology +Bonds + +1 1 1 2 +2 1 2 3 +3 1 3 4 +4 1 4 5 +5 1 6 7 +6 1 7 8 +7 1 8 9 +8 1 9 10 diff --git a/examples/USER/cgdna/examples/duplex1/input.duplex1 b/examples/USER/cgdna/examples/duplex1/input.duplex1 new file mode 100644 index 0000000000..74e5f0d81d --- /dev/null +++ b/examples/USER/cgdna/examples/duplex1/input.duplex1 @@ -0,0 +1,77 @@ +variable number equal 1 +variable ofreq equal 1000 +variable efreq equal 1000 + +units lj + +dimension 3 + +newton off + +processors 1 1 1 + +boundary p p p + +atom_style hybrid bond ellipsoid +atom_modify sort 0 1.0 + +# Pair interactions require lists of neighbours to be calculated +neighbor 1.0 bin +neigh_modify every 1 delay 0 check yes + +read_data data.duplex1 + +set atom * mass 3.1575 + +group all type 1 4 + +# oxDNA bond interactions - FENE backbone +bond_style oxdna_fene +bond_coeff * 2.0 0.25 0.7525 + +# oxDNA pair interactions +pair_style hybrid/overlay oxdna_excv oxdna_stk oxdna_hbond oxdna_xstk oxdna_coaxstk +pair_coeff * * oxdna_excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 +pair_coeff * * oxdna_stk 1.61048 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna_hbond 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 1 4 oxdna_hbond 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 2 3 oxdna_hbond 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff * * oxdna_xstk 47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 +pair_coeff * * oxdna_coaxstk 46.0 0.4 0.6 0.22 0.58 2.0 2.541592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 -0.65 2.0 -0.65 + +# NVE ensemble +#fix 1 all nve/dotc/langevin 0.1 0.1 0.03 457145 angmom 10 +fix 1 all nve/dot + +timestep 1e-5 + +#comm_style tiled +#fix 3 all balance 10000 1.1 rcb + +#compute mol all chunk/atom molecule +#compute mychunk all vcm/chunk mol +#fix 4 all ave/time 10000 1 10000 c_mychunk[1] c_mychunk[2] c_mychunk[3] file vcm.txt mode vector + +dump pos all xyz ${ofreq} traj.${number}.xyz + +compute quat all property/atom quatw quati quatj quatk +dump quat all custom ${ofreq} quat.${number}.txt id c_quat[1] c_quat[2] c_quat[3] c_quat[4] +dump_modify quat sort id +dump_modify quat format line "%d %13.6le %13.6le %13.6le %13.6le" + +compute erot all erotate/asphere +compute ekin all ke +compute epot all pe +variable erot equal c_erot +variable ekin equal c_ekin +variable epot equal c_epot +variable etot equal c_erot+c_ekin+c_epot +fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes + +dump out all custom ${ofreq} out.${number}.txt id x y z vx vy vz fx fy fz tqx tqy tqz +dump_modify out sort id +dump_modify out format line "%d %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le" + +run 1000000 + +#write_restart config.${number}.* diff --git a/examples/USER/cgdna/examples/duplex1/log.duplex1_1p b/examples/USER/cgdna/examples/duplex1/log.duplex1_1p new file mode 100644 index 0000000000..85eecf8110 --- /dev/null +++ b/examples/USER/cgdna/examples/duplex1/log.duplex1_1p @@ -0,0 +1,1163 @@ +LAMMPS (6 Jan 2017) + using 1 OpenMP thread(s) per MPI task +variable number equal 1 +variable ofreq equal 1000 +variable efreq equal 1000 + +units lj + +dimension 3 + +newton off + +processors 1 1 1 + +boundary p p p + +atom_style hybrid bond ellipsoid +atom_modify sort 0 1.0 + +# Pair interactions require lists of neighbours to be calculated +neighbor 1.0 bin +neigh_modify every 1 delay 0 check yes + +read_data data.duplex1 + orthogonal box = (-20 -20 -20) to (20 20 20) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 10 atoms + reading velocities ... + 10 velocities + 10 ellipsoids + scanning bonds ... + 2 = max bonds/atom + reading bonds ... + 8 bonds + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 2 = max # of 1-4 neighbors + 4 = max # of special neighbors + +set atom * mass 3.1575 + 10 settings made for mass + +group all type 1 4 +10 atoms in group all + +# oxDNA bond interactions - FENE backbone +bond_style oxdna_fene +bond_coeff * 2.0 0.25 0.7525 + +# oxDNA pair interactions +pair_style hybrid/overlay oxdna_excv oxdna_stk oxdna_hbond oxdna_xstk oxdna_coaxstk +pair_coeff * * oxdna_excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 +pair_coeff * * oxdna_stk 1.61048 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna_hbond 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 1 4 oxdna_hbond 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 2 3 oxdna_hbond 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff * * oxdna_xstk 47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 +pair_coeff * * oxdna_coaxstk 46.0 0.4 0.6 0.22 0.58 2.0 2.541592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 -0.65 2.0 -0.65 + +# NVE ensemble +#fix 1 all nve/dotc/langevin 0.1 0.1 0.03 457145 angmom 10 +fix 1 all nve/dot + +timestep 1e-5 + +#comm_style tiled +#fix 3 all balance 10000 1.1 rcb + +#compute mol all chunk/atom molecule +#compute mychunk all vcm/chunk mol +#fix 4 all ave/time 10000 1 10000 c_mychunk[1] c_mychunk[2] c_mychunk[3] file vcm.txt mode vector + +dump pos all xyz ${ofreq} traj.${number}.xyz +dump pos all xyz 1000 traj.${number}.xyz +dump pos all xyz 1000 traj.1.xyz + +compute quat all property/atom quatw quati quatj quatk +dump quat all custom ${ofreq} quat.${number}.txt id c_quat[1] c_quat[2] c_quat[3] c_quat[4] +dump quat all custom 1000 quat.${number}.txt id c_quat[1] c_quat[2] c_quat[3] c_quat[4] +dump quat all custom 1000 quat.1.txt id c_quat[1] c_quat[2] c_quat[3] c_quat[4] +dump_modify quat sort id +dump_modify quat format line "%d %13.6le %13.6le %13.6le %13.6le" + +compute erot all erotate/asphere +compute ekin all ke +compute epot all pe +variable erot equal c_erot +variable ekin equal c_ekin +variable epot equal c_epot +variable etot equal c_erot+c_ekin+c_epot +fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes +fix 5 all print 1000 "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes + +dump out all custom ${ofreq} out.${number}.txt id x y z vx vy vz fx fy fz tqx tqy tqz +dump out all custom 1000 out.${number}.txt id x y z vx vy vz fx fy fz tqx tqy tqz +dump out all custom 1000 out.1.txt id x y z vx vy vz fx fy fz tqx tqy tqz +dump_modify out sort id +dump_modify out format line "%d %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le" + +run 1000000 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 1.92828 + ghost atom cutoff = 1.92828 + binsize = 0.964142, bins = 42 42 42 + 5 neighbor lists, perpetual/occasional/extra = 5 0 0 + (1) pair oxdna_excv, perpetual + pair build: half/bin/newtoff + stencil: half/bin/3d/newtoff + bin: standard + (2) pair oxdna_stk, perpetual, copy from (1) + pair build: copy + stencil: none + bin: none + (3) pair oxdna_hbond, perpetual, copy from (1) + pair build: copy + stencil: none + bin: none + (4) pair oxdna_xstk, perpetual, copy from (1) + pair build: copy + stencil: none + bin: none + (5) pair oxdna_coaxstk, perpetual, copy from (1) + pair build: copy + stencil: none + bin: none +Memory usage per processor = 5.86358 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0 -1.470774 0.036081579 -1.4346924 -6.339694e-06 +1000 ekin = 0.00123404043000355 | erot = 0.00646769534827942 | epot = -14.3546261529314 | etot = -14.3469244171532 +2000 ekin = 0.00488103231438219 | erot = 0.0256317359652172 | epot = -14.3774371854873 | etot = -14.3469244172077 +3000 ekin = 0.0107784207921103 | erot = 0.0567860880176496 | epot = -14.4144889261055 | etot = -14.3469244172957 +4000 ekin = 0.0186647330694745 | erot = 0.0987910824173185 | epot = -14.4643802328996 | etot = -14.3469244174129 +5000 ekin = 0.0281937332726073 | erot = 0.150128945453713 | epot = -14.5252470962795 | etot = -14.3469244175532 +6000 ekin = 0.038954028718314 | erot = 0.208980749130228 | epot = -14.5948591955576 | etot = -14.346924417709 +7000 ekin = 0.0504935776444621 | erot = 0.273322598041193 | epot = -14.6707405935573 | etot = -14.3469244178717 +8000 ekin = 0.0623480096278369 | erot = 0.341036766688617 | epot = -14.7503091943479 | etot = -14.3469244180314 +9000 ekin = 0.0740710040886277 | erot = 0.410031017537047 | epot = -14.8310264398043 | etot = -14.3469244181786 +10000 ekin = 0.0852642964184797 | erot = 0.478356944260818 | epot = -14.910545658984 | etot = -14.3469244183047 +11000 ekin = 0.095604366844655 | erot = 0.544316486928737 | epot = -14.9868452721761 | etot = -14.3469244184027 +12000 ekin = 0.104862718572246 | erot = 0.606545379544684 | epot = -15.0583325165855 | etot = -14.3469244184685 +13000 ekin = 0.112917052894856 | erot = 0.664063750093007 | epot = -15.1239052214893 | etot = -14.3469244185014 +14000 ekin = 0.119751677670676 | erot = 0.716287644235793 | epot = -15.1829637404103 | etot = -14.3469244185038 +15000 ekin = 0.125447030990622 | erot = 0.763000600436945 | epot = -15.2353720499088 | etot = -14.3469244184813 +16000 ekin = 0.130159945371093 | erot = 0.804290620115243 | epot = -15.2813749839276 | etot = -14.3469244184413 +17000 ekin = 0.134097778320748 | erot = 0.840463501134869 | epot = -15.3214856978477 | etot = -14.3469244183921 +18000 ekin = 0.137490394359952 | erot = 0.87194705337839 | epot = -15.3563618660799 | etot = -14.3469244183416 +19000 ekin = 0.140564004383924 | erot = 0.899201255045261 | epot = -15.386689677725 | etot = -14.3469244182958 +20000 ekin = 0.143520118138213 | erot = 0.922646916573465 | epot = -15.4130914529705 | etot = -14.3469244182588 +21000 ekin = 0.14652161926469 | erot = 0.942620746561572 | epot = -15.4360667840583 | etot = -14.346924418232 +22000 ekin = 0.149686581460913 | erot = 0.959359187064569 | epot = -15.4559701867403 | etot = -14.3469244182148 +23000 ekin = 0.153089210837882 | erot = 0.973008302181539 | epot = -15.4730219312241 | etot = -14.3469244182047 +24000 ekin = 0.156766406806693 | erot = 0.983653267938058 | epot = -15.487344092943 | etot = -14.3469244181983 +25000 ekin = 0.160727941083941 | erot = 0.991359009623181 | epot = -15.499011368899 | etot = -14.3469244181918 +26000 ekin = 0.164968131215075 | erot = 0.996213209636602 | epot = -15.5081057590339 | etot = -14.3469244181822 +27000 ekin = 0.169477053938438 | erot = 0.998363931746302 | epot = -15.5147654038517 | etot = -14.3469244181669 +28000 ekin = 0.174249712786201 | erot = 0.998046025057252 | epot = -15.5192201559883 | etot = -14.3469244181448 +29000 ekin = 0.179292054687317 | erot = 0.995592823150772 | epot = -15.521809295954 | etot = -14.3469244181159 +30000 ekin = 0.18462324353953 | erot = 0.991432034190266 | epot = -15.5229796958112 | etot = -14.3469244180814 +31000 ekin = 0.190274080134265 | erot = 0.986066804685415 | epot = -15.5232653028635 | etot = -14.3469244180439 +32000 ekin = 0.196281860730722 | erot = 0.980044515655484 | epot = -15.5232507943925 | etot = -14.3469244180063 +33000 ekin = 0.202682267899713 | erot = 0.973916836373476 | epot = -15.5235235222454 | etot = -14.3469244179722 +34000 ekin = 0.209499093111453 | erot = 0.968194945395779 | epot = -15.5246184564529 | etot = -14.3469244179457 +35000 ekin = 0.216732737852128 | erot = 0.963303779019735 | epot = -15.5269609348019 | etot = -14.3469244179301 +36000 ekin = 0.224348589500131 | erot = 0.959538921641786 | epot = -15.5308119290707 | etot = -14.3469244179288 +37000 ekin = 0.232266583996723 | erot = 0.957029576862354 | epot = -15.5362205788034 | etot = -14.3469244179444 +38000 ekin = 0.240353581519148 | erot = 0.955711150172945 | epot = -15.5429891496699 | etot = -14.3469244179778 +39000 ekin = 0.248420545558007 | erot = 0.955311341843174 | epot = -15.55065630543 | etot = -14.3469244180289 +40000 ekin = 0.256226755070211 | erot = 0.955354002420297 | epot = -15.5585051755855 | etot = -14.346924418095 +41000 ekin = 0.26349307910662 | erot = 0.955184730538652 | epot = -15.5656022278164 | etot = -14.3469244181711 +42000 ekin = 0.269925316182222 | erot = 0.95402051262494 | epot = -15.5708702470572 | etot = -14.34692441825 +43000 ekin = 0.275246474815236 | erot = 0.951022062397259 | epot = -15.5731929555354 | etot = -14.3469244183229 +44000 ekin = 0.279233784792285 | erot = 0.945382144022613 | epot = -15.571540347196 | etot = -14.3469244183811 +45000 ekin = 0.281752994858036 | erot = 0.936417479476715 | epot = -15.5650948927522 | etot = -14.3469244184174 +46000 ekin = 0.282780606574131 | erot = 0.923648270599719 | epot = -15.553353295602 | etot = -14.3469244184281 +47000 ekin = 0.282405718238966 | erot = 0.906850270950748 | epot = -15.5361804076037 | etot = -14.346924418414 +48000 ekin = 0.280807845560007 | erot = 0.886070472360779 | epot = -15.5138027363003 | etot = -14.3469244183795 +49000 ekin = 0.278214419283069 | erot = 0.86160697868588 | epot = -15.4867458163008 | etot = -14.3469244183319 +50000 ekin = 0.27484882504781 | erot = 0.833962658095329 | epot = -15.4557359014216 | etot = -14.3469244182785 +51000 ekin = 0.270883510299778 | erot = 0.803786884904903 | epot = -15.4215948134299 | etot = -14.3469244182252 +52000 ekin = 0.266410893205389 | erot = 0.771818557119197 | epot = -15.3851538685 | etot = -14.3469244181754 +53000 ekin = 0.261438289381714 | erot = 0.738838073970977 | epot = -15.3472007814828 | etot = -14.3469244181301 +54000 ekin = 0.255904846940672 | erot = 0.705629402070238 | epot = -15.3084586670999 | etot = -14.346924418089 +55000 ekin = 0.249712112699953 | erot = 0.672948862712227 | epot = -15.2695853934635 | etot = -14.3469244180513 +56000 ekin = 0.242757538912183 | erot = 0.641496217528706 | epot = -15.2311781744578 | etot = -14.3469244180169 +57000 ekin = 0.234961973464674 | erot = 0.611885445734802 | epot = -15.1937718371861 | etot = -14.3469244179866 +58000 ekin = 0.226286270205443 | erot = 0.58461561575156 | epot = -15.1578263039189 | etot = -14.3469244179619 +59000 ekin = 0.216736483157551 | erot = 0.560044795396717 | epot = -15.1237056964987 | etot = -14.3469244179445 +60000 ekin = 0.206360166541386 | erot = 0.538371109119672 | epot = -15.0916556935967 | etot = -14.3469244179356 +61000 ekin = 0.195237606251389 | erot = 0.519624794126596 | epot = -15.061786818314 | etot = -14.346924417936 +62000 ekin = 0.183471669856004 | erot = 0.503673910762488 | epot = -15.0340699985634 | etot = -14.3469244179449 +63000 ekin = 0.171179019679182 | erot = 0.490244778709865 | epot = -15.0083482163497 | etot = -14.3469244179606 +64000 ekin = 0.158484259647351 | erot = 0.478956570019267 | epot = -14.9843652476468 | etot = -14.3469244179802 +65000 ekin = 0.145517515954767 | erot = 0.469367861473579 | epot = -14.9618097954285 | etot = -14.3469244180002 +66000 ekin = 0.132415098678912 | erot = 0.461031288297422 | epot = -14.9403708049929 | etot = -14.3469244180166 +67000 ekin = 0.119322256451294 | erot = 0.453550794382328 | epot = -14.9197974688594 | etot = -14.3469244180258 +68000 ekin = 0.106396607030617 | erot = 0.446634606034903 | epot = -14.8999556310901 | etot = -14.3469244180246 +69000 ekin = 0.0938106286841524 | erot = 0.440136436217525 | epot = -14.8808714829131 | etot = -14.3469244180114 +70000 ekin = 0.08175168585445 | erot = 0.434078064983472 | epot = -14.8627541688243 | etot = -14.3469244179863 +71000 ekin = 0.0704184772971721 | erot = 0.428648642395817 | epot = -14.8459915376445 | etot = -14.3469244179515 +72000 ekin = 0.0600135092874629 | erot = 0.424179693925502 | epot = -14.8311176211234 | etot = -14.3469244179104 +73000 ekin = 0.050732091939751 | erot = 0.421099231240126 | epot = -14.8187557410479 | etot = -14.3469244178681 +74000 ekin = 0.0427492367070759 | erot = 0.419872548833141 | epot = -14.8095462033694 | etot = -14.3469244178292 +75000 ekin = 0.0362064753378218 | erot = 0.420940100534782 | epot = -14.8040709936709 | etot = -14.3469244177983 +76000 ekin = 0.031200845402993 | erot = 0.424663469954038 | epot = -14.8027887331353 | etot = -14.3469244177783 +77000 ekin = 0.0277780161932342 | erot = 0.431288621898788 | epot = -14.8059910558624 | etot = -14.3469244177703 +78000 ekin = 0.0259308090781868 | erot = 0.440931760485866 | epot = -14.8137869873375 | etot = -14.3469244177734 +79000 ekin = 0.0256033592012132 | erot = 0.453588172988282 | epot = -14.8261159499748 | etot = -14.3469244177853 +80000 ekin = 0.0267000997877509 | erot = 0.469159606149859 | epot = -14.8427841237401 | etot = -14.3469244178025 +81000 ekin = 0.0290978635466934 | erot = 0.487492119370604 | epot = -14.8635144007391 | etot = -14.3469244178218 +82000 ekin = 0.0326588747268412 | erot = 0.508414736692428 | epot = -14.8879980292596 | etot = -14.3469244178403 +83000 ekin = 0.0372423456343773 | erot = 0.53176980129537 | epot = -14.9159365647863 | etot = -14.3469244178566 +84000 ekin = 0.0427127799943893 | erot = 0.557428411925181 | epot = -14.9470656097902 | etot = -14.3469244178706 +85000 ekin = 0.0489438131776574 | erot = 0.585287975085522 | epot = -14.9811562061468 | etot = -14.3469244178837 +86000 ekin = 0.0558173152523102 | erot = 0.615252841831175 | epot = -15.0179945749817 | etot = -14.3469244178982 +87000 ekin = 0.0632183618871506 | erot = 0.647202375748935 | epot = -15.0573451555534 | etot = -14.3469244179173 +88000 ekin = 0.0710273854233765 | erot = 0.680953032444554 | epot = -15.0989048358118 | etot = -14.3469244179439 +89000 ekin = 0.0791112586404904 | erot = 0.716221873747869 | epot = -15.1422575503688 | etot = -14.3469244179805 +90000 ekin = 0.0873152085253188 | erot = 0.752598463655733 | epot = -15.1868380902093 | etot = -14.3469244180282 +91000 ekin = 0.0954573324940486 | erot = 0.789530588217041 | epot = -15.2319123387981 | etot = -14.3469244180871 +92000 ekin = 0.103327150698956 | erot = 0.826327092038959 | epot = -15.2765786608932 | etot = -14.3469244181553 +93000 ekin = 0.110689136750541 | erot = 0.862178705486998 | epot = -15.3197922604675 | etot = -14.3469244182299 +94000 ekin = 0.117291578065041 | erot = 0.896195363870308 | epot = -15.3604113602421 | etot = -14.3469244183068 +95000 ekin = 0.12288046867871 | erot = 0.927456441292995 | epot = -15.3972613283524 | etot = -14.3469244183806 +96000 ekin = 0.127217473707965 | erot = 0.955068736783695 | epot = -15.429210628938 | etot = -14.3469244184464 +97000 ekin = 0.130100379770486 | erot = 0.978226121604665 | epot = -15.4552509198742 | etot = -14.3469244184991 +98000 ekin = 0.131383932710747 | erot = 0.996264599032136 | epot = -15.4745729502774 | etot = -14.3469244185345 +99000 ekin = 0.130998649088988 | erot = 1.00870717312116 | epot = -15.4866302407599 | etot = -14.3469244185498 +100000 ekin = 0.128965150806458 | erot = 1.01529428135076 | epot = -15.4911838507008 | etot = -14.3469244185435 +101000 ekin = 0.125401859527075 | erot = 1.01599739390368 | epot = -15.4883236719468 | etot = -14.3469244185161 +102000 ekin = 0.120524490967049 | erot = 1.01101539644013 | epot = -15.4784643058765 | etot = -14.3469244184694 +103000 ekin = 0.114636640435185 | erot = 1.00075521044497 | epot = -15.4623162692868 | etot = -14.3469244184067 +104000 ekin = 0.10811173764048 | erot = 0.98579949867861 | epot = -15.4408356546515 | etot = -14.3469244183324 +105000 ekin = 0.101367643528804 | erot = 0.966865132760593 | epot = -15.4151571945411 | etot = -14.3469244182517 +106000 ekin = 0.0948360520763716 | erot = 0.944756404066438 | epot = -15.3865168743125 | etot = -14.3469244181697 +107000 ekin = 0.0889295617368757 | erot = 0.920316885069141 | epot = -15.3561708648976 | etot = -14.3469244180916 +108000 ekin = 0.0840097342817776 | erot = 0.894383565831096 | epot = -15.3253177181346 | etot = -14.3469244180217 +109000 ekin = 0.0803596090733052 | erot = 0.867746512576647 | epot = -15.2950305396135 | etot = -14.3469244179635 +110000 ekin = 0.0781639282664552 | erot = 0.841116839578877 | epot = -15.2662051857643 | etot = -14.346924417919 +111000 ekin = 0.0774996945818657 | erot = 0.815105187147038 | epot = -15.2395292996176 | etot = -14.3469244178887 +112000 ekin = 0.0783386033290377 | erot = 0.790212063218683 | epot = -15.2154750844191 | etot = -14.3469244178714 +113000 ekin = 0.0805614180436998 | erot = 0.766830277846669 | epot = -15.194316113755 | etot = -14.3469244178646 +114000 ekin = 0.0839826608251032 | erot = 0.745258316397479 | epot = -15.1761653950874 | etot = -14.3469244178649 +115000 ekin = 0.088382341396239 | erot = 0.725722015674198 | epot = -15.1610287749386 | etot = -14.3469244178681 +116000 ekin = 0.0935401900952119 | erot = 0.708400589274406 | epot = -15.1488651972402 | etot = -14.3469244178706 +117000 ekin = 0.0992672951912975 | erot = 0.693452203654011 | epot = -15.1396439167144 | etot = -14.3469244178691 +118000 ekin = 0.105430348538284 | erot = 0.681034201750109 | epot = -15.1333889681504 | etot = -14.346924417862 +119000 ekin = 0.111964851648624 | erot = 0.671313834891159 | epot = -15.1302031043892 | etot = -14.3469244178494 +120000 ekin = 0.118875402369917 | erot = 0.664466919966351 | epot = -15.1302667401692 | etot = -14.3469244178329 +121000 ekin = 0.126223212900781 | erot = 0.660663907352697 | epot = -15.1338115380692 | etot = -14.3469244178157 +122000 ekin = 0.134102920760381 | erot = 0.660045017708417 | epot = -15.1410723562708 | etot = -14.346924417802 +123000 ekin = 0.142612242099476 | erot = 0.662687969911031 | epot = -15.1522246298066 | etot = -14.3469244177961 +124000 ekin = 0.151818914130448 | erot = 0.668573079277055 | epot = -15.1673164112098 | etot = -14.3469244178023 +125000 ekin = 0.161729646792356 | erot = 0.677551030895609 | epot = -15.1862050955119 | etot = -14.346924417824 +126000 ekin = 0.172265506975725 | erot = 0.68931846378936 | epot = -15.2085083886279 | etot = -14.3469244178629 +127000 ekin = 0.183247377915483 | erot = 0.703405763377507 | epot = -15.2335775592121 | etot = -14.3469244179191 +128000 ekin = 0.19439395721144 | erot = 0.719180285708494 | epot = -15.2604986609106 | etot = -14.3469244179906 +129000 ekin = 0.205333266529962 | erot = 0.735866719660268 | epot = -15.2881244042638 | etot = -14.3469244180736 +130000 ekin = 0.215626961293441 | erot = 0.752584490475478 | epot = -15.3151358699313 | etot = -14.3469244181624 +131000 ekin = 0.224805024717807 | erot = 0.768400094063704 | epot = -15.3401295370317 | etot = -14.3469244182502 +132000 ekin = 0.232406943199038 | erot = 0.782390181580695 | epot = -15.3617215431097 | etot = -14.3469244183299 +133000 ekin = 0.238024448805331 | erot = 0.793709358374619 | epot = -15.3786582255747 | etot = -14.3469244183948 +134000 ekin = 0.24134059470926 | erot = 0.801655381059479 | epot = -15.3899203942079 | etot = -14.3469244184392 +135000 ekin = 0.24216039940763 | erot = 0.805724092775092 | epot = -15.3948089106422 | etot = -14.3469244184595 +136000 ekin = 0.240429493654081 | erot = 0.80564726734043 | epot = -15.3930011794489 | etot = -14.3469244184544 +137000 ekin = 0.236238913518094 | erot = 0.80140854176879 | epot = -15.3845718737119 | etot = -14.346924418425 +138000 ekin = 0.22981608660631 | erot = 0.793235527467487 | epot = -15.3699760324485 | etot = -14.3469244183747 +139000 ekin = 0.221503819195194 | erot = 0.781569491318956 | epot = -15.3499977288228 | etot = -14.3469244183086 +140000 ekin = 0.211730430935455 | erot = 0.767017063024981 | epot = -15.3256719121933 | etot = -14.3469244182328 +141000 ekin = 0.200974932220951 | erot = 0.750290675279775 | epot = -15.2981900256544 | etot = -14.3469244181537 +142000 ekin = 0.189731256443796 | erot = 0.732145490354673 | epot = -15.2688011648757 | etot = -14.3469244180772 +143000 ekin = 0.178475119463613 | erot = 0.713320299084909 | epot = -15.2387198365567 | etot = -14.3469244180081 +144000 ekin = 0.167636238088835 | erot = 0.694488466736841 | epot = -15.2090491227753 | etot = -14.3469244179497 +145000 ekin = 0.157577594260298 | erot = 0.67622282911121 | epot = -15.1807248412757 | etot = -14.3469244179042 +146000 ekin = 0.148582375293216 | erot = 0.658975995270915 | epot = -15.1544827884361 | etot = -14.346924417872 +147000 ekin = 0.140848309230429 | erot = 0.643075252455659 | epot = -15.1308479795386 | etot = -14.3469244178525 +148000 ekin = 0.13448844658967 | erot = 0.628729540421516 | epot = -15.1101424048553 | etot = -14.3469244178441 +149000 ekin = 0.129537051503707 | erot = 0.616044950331414 | epot = -15.0925064196803 | etot = -14.3469244178452 +150000 ekin = 0.1259591387411 | erot = 0.60504492879567 | epot = -15.0779284853902 | etot = -14.3469244178534 +151000 ekin = 0.123662274044024 | erot = 0.595691723634079 | epot = -15.0662784155449 | etot = -14.3469244178668 +152000 ekin = 0.122509471622537 | erot = 0.587906407202536 | epot = -15.0573402967087 | etot = -14.3469244178836 +153000 ekin = 0.12233230079632 | erot = 0.581585835433514 | epot = -15.0508425541321 | etot = -14.3469244179022 +154000 ekin = 0.122943589368632 | erot = 0.576615930512935 | epot = -15.0464839378029 | etot = -14.3469244179214 +155000 ekin = 0.124149336055353 | erot = 0.572881529261752 | epot = -15.0439552832571 | etot = -14.34692441794 +156000 ekin = 0.125759589442379 | erot = 0.570273587798871 | epot = -15.0429575951985 | etot = -14.3469244179572 +157000 ekin = 0.127598108926229 | erot = 0.568694714533341 | epot = -15.0432172414317 | etot = -14.3469244179722 +158000 ekin = 0.129510607121763 | erot = 0.5680638342984 | epot = -15.0444988594043 | etot = -14.3469244179842 +159000 ekin = 0.131371314216583 | erot = 0.568320358747727 | epot = -15.046616090957 | etot = -14.3469244179927 +160000 ekin = 0.133087544734805 | erot = 0.569427702610764 | epot = -15.0494396653428 | etot = -14.3469244179973 +161000 ekin = 0.134601929430268 | erot = 0.571375516659593 | epot = -15.0529018640878 | etot = -14.3469244179979 +162000 ekin = 0.135892032877468 | erot = 0.574179759384094 | epot = -15.0569962102564 | etot = -14.3469244179949 +163000 ekin = 0.136967224567253 | erot = 0.57787978805048 | epot = -15.0617714306067 | etot = -14.346924417989 +164000 ekin = 0.137862897604964 | erot = 0.582532011281773 | epot = -15.067319326868 | etot = -14.3469244179812 +165000 ekin = 0.138632402197323 | erot = 0.588200214165938 | epot = -15.0737570343362 | etot = -14.3469244179729 +166000 ekin = 0.139337335453026 | erot = 0.594943289029991 | epot = -15.0812050424488 | etot = -14.3469244179658 +167000 ekin = 0.140037057916861 | erot = 0.602801618606981 | epot = -15.089763094485 | etot = -14.3469244179612 +168000 ekin = 0.140778454306363 | erot = 0.611783644916441 | epot = -15.0994865171833 | etot = -14.3469244179605 +169000 ekin = 0.141587001837708 | erot = 0.621854173571285 | epot = -15.1103655933739 | etot = -14.3469244179649 +170000 ekin = 0.142460152249609 | erot = 0.632925743648448 | epot = -15.1223103138728 | etot = -14.3469244179747 +171000 ekin = 0.143363882130408 | erot = 0.644854023944079 | epot = -15.1351423240646 | etot = -14.3469244179901 +172000 ekin = 0.144233030743655 | erot = 0.657437775048556 | epot = -15.1485952238026 | etot = -14.3469244180104 +173000 ekin = 0.144975728292653 | erot = 0.670423513810875 | epot = -15.162323660138 | etot = -14.3469244180345 +174000 ekin = 0.145481814199811 | erot = 0.683514654764119 | epot = -15.1759208870247 | etot = -14.3469244180608 +175000 ekin = 0.145634648303486 | erot = 0.696384561198757 | epot = -15.1889436275896 | etot = -14.3469244180874 +176000 ekin = 0.145325144362195 | erot = 0.708692584295891 | epot = -15.2009421467701 | etot = -14.346924418112 +177000 ekin = 0.144466274546907 | erot = 0.720101804278204 | epot = -15.211492496958 | etot = -14.3469244181329 +178000 ekin = 0.143005851242896 | erot = 0.730296889145817 | epot = -15.2202271585371 | etot = -14.3469244181484 +179000 ekin = 0.140935300195453 | erot = 0.739000407699829 | epot = -15.2268601260528 | etot = -14.3469244181575 +180000 ekin = 0.138292609813544 | erot = 0.745986249449548 | epot = -15.2312032774232 | etot = -14.3469244181601 +181000 ekin = 0.135158769611455 | erot = 0.751089601138512 | epot = -15.2331727889065 | etot = -14.3469244181565 +182000 ekin = 0.131648640465055 | erot = 0.75421408511415 | epot = -15.2327871437266 | etot = -14.3469244181474 +183000 ekin = 0.127898867198833 | erot = 0.755337794118427 | epot = -15.2301610794503 | etot = -14.3469244181331 +184000 ekin = 0.124056482429805 | erot = 0.754520503106606 | epot = -15.2255014036501 | etot = -14.3469244181137 +185000 ekin = 0.120271667010639 | erot = 0.751913811080396 | epot = -15.2191098961792 | etot = -14.3469244180882 +186000 ekin = 0.116696554555359 | erot = 0.747774241481421 | epot = -15.2113952140922 | etot = -14.3469244180554 +187000 ekin = 0.113489448902264 | erot = 0.742476846653089 | epot = -15.2028907135693 | etot = -14.3469244180139 +188000 ekin = 0.110821332974454 | erot = 0.736524551911685 | epot = -15.1942703028495 | etot = -14.3469244179633 +189000 ekin = 0.108880144175803 | erot = 0.730547399023436 | epot = -15.1863519611035 | etot = -14.3469244179043 +190000 ekin = 0.107868600892858 | erot = 0.725286687533004 | epot = -15.1800797062655 | etot = -14.3469244178396 +191000 ekin = 0.107993267632811 | erot = 0.721561685857418 | epot = -15.176479371264 | etot = -14.3469244177737 +192000 ekin = 0.109445262888478 | erot = 0.720220245409573 | epot = -15.17658992601 | etot = -14.3469244177119 +193000 ekin = 0.112375514601971 | erot = 0.722078075878458 | epot = -15.1813780081405 | etot = -14.34692441766 +194000 ekin = 0.116868951420774 | erot = 0.727853590559943 | epot = -15.1916469596044 | etot = -14.3469244176236 +195000 ekin = 0.1229221931172 | erot = 0.738105672578678 | epot = -15.2079522833032 | etot = -14.3469244176073 +196000 ekin = 0.130428383279009 | erot = 0.753180681676006 | epot = -15.2305334825691 | etot = -14.3469244176141 +197000 ekin = 0.13917129249785 | erot = 0.773173174614531 | epot = -15.2592688847568 | etot = -14.3469244176444 +198000 ekin = 0.148829238623954 | erot = 0.79790286270389 | epot = -15.2936565190265 | etot = -14.3469244176986 +199000 ekin = 0.158988095855986 | erot = 0.826908762007943 | epot = -15.3328212756387 | etot = -14.3469244177748 +200000 ekin = 0.16916185470354 | erot = 0.859460458357287 | epot = -15.3755467309296 | etot = -14.3469244178688 +201000 ekin = 0.178818824910891 | erot = 0.894585786345899 | epot = -15.4203290292333 | etot = -14.3469244179765 +202000 ekin = 0.187411509893098 | erot = 0.931113743646842 | epot = -15.4654496716325 | etot = -14.3469244180926 +203000 ekin = 0.194408261210791 | erot = 0.967730865908788 | epot = -15.5090635453298 | etot = -14.3469244182102 +204000 ekin = 0.199324913002266 | erot = 1.00304842083061 | epot = -15.549297752156 | etot = -14.3469244183231 +205000 ekin = 0.201754632734513 | erot = 1.0356766596052 | epot = -15.5843557107645 | etot = -14.3469244184247 +206000 ekin = 0.201394214553029 | erot = 1.0643011794876 | epot = -15.6126198125498 | etot = -14.3469244185092 +207000 ekin = 0.198065053660542 | erot = 1.08775551558116 | epot = -15.6327449878132 | etot = -14.3469244185715 +208000 ekin = 0.191727170857611 | erot = 1.1050837349811 | epot = -15.6437353244468 | etot = -14.3469244186081 +209000 ekin = 0.182484987829047 | erot = 1.11558730818046 | epot = -15.6449967146272 | etot = -14.3469244186177 +210000 ekin = 0.170584116507369 | erot = 1.11885195150703 | epot = -15.636360486615 | etot = -14.3469244186006 +211000 ekin = 0.156399178668333 | erot = 1.11475230870877 | epot = -15.6180759059363 | etot = -14.3469244185592 +212000 ekin = 0.140413507175279 | erot = 1.10343490510549 | epot = -15.5907728307782 | etot = -14.3469244184974 +213000 ekin = 0.123192353497336 | erot = 1.08528229415289 | epot = -15.5553990660707 | etot = -14.3469244184205 +214000 ekin = 0.105351798909283 | erot = 1.06086328003209 | epot = -15.5131394972755 | etot = -14.3469244183342 +215000 ekin = 0.0875258471857651 | erot = 1.03087524053137 | epot = -15.4653255059614 | etot = -14.3469244182442 +216000 ekin = 0.0703341422452999 | erot = 0.996084798524165 | epot = -15.4133433589258 | etot = -14.3469244181563 +217000 ekin = 0.054352451424843 | erot = 0.957272505504824 | epot = -15.3585493750045 | etot = -14.3469244180748 +218000 ekin = 0.0400875771191895 | erot = 0.915186052492208 | epot = -15.3021980476146 | etot = -14.3469244180032 +219000 ekin = 0.0279578141444536 | erot = 0.870505104701318 | epot = -15.2453873367895 | etot = -14.3469244179437 +220000 ekin = 0.0182795490709376 | erot = 0.823819421778439 | epot = -15.1890233887469 | etot = -14.3469244178975 +221000 ekin = 0.0112601570742241 | erot = 0.775620639086528 | epot = -15.133805214025 | etot = -14.3469244178642 +222000 ekin = 0.00699700720004167 | erot = 0.726307006973243 | epot = -15.0802284320159 | etot = -14.3469244178426 +223000 ekin = 0.00548212108513816 | erot = 0.676199491289466 | epot = -15.028606030205 | etot = -14.3469244178304 +224000 ekin = 0.0066118086876902 | erot = 0.625566869695683 | epot = -14.9791030962084 | etot = -14.3469244178251 +225000 ekin = 0.0102003943806783 | erot = 0.574656769790147 | epot = -14.9317815819941 | etot = -14.3469244178232 +226000 ekin = 0.0159969329649793 | erot = 0.52372900060275 | epot = -14.8866503513894 | etot = -14.3469244178217 +227000 ekin = 0.0237036120270793 | erot = 0.47308711995454 | epot = -14.8437151497993 | etot = -14.3469244178177 +228000 ekin = 0.0329943892300283 | erot = 0.423104109954026 | epot = -14.8030229169931 | etot = -14.346924417809 +229000 ekin = 0.0435323844895032 | erot = 0.37423878952263 | epot = -14.7646955917944 | etot = -14.3469244177823 +230000 ekin = 0.0549846996013252 | erot = 0.327088540464329 | epot = -14.7289976578299 | etot = -14.3469244177642 +231000 ekin = 0.0670337028786592 | erot = 0.282290069223287 | epot = -14.6962481898426 | etot = -14.3469244177407 +232000 ekin = 0.079384342525317 | erot = 0.240494044164213 | epot = -14.6668028044032 | etot = -14.3469244177137 +233000 ekin = 0.0917676983202238 | erot = 0.202381905794021 | epot = -14.6410740217997 | etot = -14.3469244176855 +234000 ekin = 0.103941598908947 | erot = 0.168629032072874 | epot = -14.6194950486404 | etot = -14.3469244176585 +235000 ekin = 0.115689568697354 | erot = 0.139867765945068 | epot = -14.6024817522774 | etot = -14.346924417635 +236000 ekin = 0.126819525542772 | erot = 0.116655377217043 | epot = -14.5903993203762 | etot = -14.3469244176164 +237000 ekin = 0.137163486709499 | erot = 0.0994509299609615 | epot = -14.5835388342739 | etot = -14.3469244176035 +238000 ekin = 0.146579095230414 | erot = 0.0886032263530647 | epot = -14.5821067391795 | etot = -14.346924417596 +239000 ekin = 0.154953158397583 | erot = 0.084349873937192 | epot = -14.5862274499278 | etot = -14.346924417593 +240000 ekin = 0.162206737444872 | erot = 0.0868254945740081 | epot = -14.595956649612 | etot = -14.3469244175931 +241000 ekin = 0.168300783843054 | erot = 0.0960755261690221 | epot = -14.6113007276072 | etot = -14.3469244175951 +242000 ekin = 0.173240990304095 | erot = 0.112071209035305 | epot = -14.6322366169373 | etot = -14.3469244175979 +243000 ekin = 0.177080468692387 | erot = 0.134721296839987 | epot = -14.6587261831337 | etot = -14.3469244176013 +244000 ekin = 0.179919083453813 | erot = 0.163876751133845 | epot = -14.6907202521936 | etot = -14.346924417606 +245000 ekin = 0.1818987148429 | erot = 0.199326031896793 | epot = -14.7281491643528 | etot = -14.3469244176131 +246000 ekin = 0.183194329510686 | erot = 0.240780388926103 | epot = -14.7708991360621 | etot = -14.3469244176253 +247000 ekin = 0.184001410225636 | erot = 0.287850567033064 | epot = -14.818776394904 | etot = -14.3469244176453 +248000 ekin = 0.184520948098064 | erot = 0.340018324029442 | epot = -14.8714636898034 | etot = -14.3469244176759 +249000 ekin = 0.18494373638538 | erot = 0.396582426476368 | epot = -14.9284505805861 | etot = -14.3469244177244 +250000 ekin = 0.185436051400604 | erot = 0.45658797294251 | epot = -14.9889484421288 | etot = -14.3469244177856 +251000 ekin = 0.18612871855973 | erot = 0.518942837443214 | epot = -15.0519959738645 | etot = -14.3469244178616 +252000 ekin = 0.187111313504502 | erot = 0.582379742824614 | epot = -15.1164154742792 | etot = -14.3469244179501 +253000 ekin = 0.188432607442575 | erot = 0.645484497014698 | epot = -15.1808415225044 | etot = -14.3469244180471 +254000 ekin = 0.190107362723954 | erot = 0.706753142511644 | epot = -15.2437849233823 | etot = -14.3469244181467 +255000 ekin = 0.192128534988027 | erot = 0.764670265465561 | epot = -15.3037232186953 | etot = -14.3469244182417 +256000 ekin = 0.194482962721718 | erot = 0.817802046877099 | epot = -15.3592094279237 | etot = -14.3469244183249 +257000 ekin = 0.197167948985832 | erot = 0.864894534886648 | epot = -15.4089869022616 | etot = -14.3469244183891 +258000 ekin = 0.200205919117298 | erot = 0.904965862560267 | epot = -15.4520962001065 | etot = -14.3469244184289 +259000 ekin = 0.203654623487941 | erot = 0.93738118188922 | epot = -15.4879602238179 | etot = -14.3469244184407 +260000 ekin = 0.207611075663166 | erot = 0.961900990224146 | epot = -15.5164364843111 | etot = -14.3469244184237 +261000 ekin = 0.21220840483891 | erot = 0.978696925540885 | epot = -15.5378297487594 | etot = -14.3469244183796 +262000 ekin = 0.21760584360106 | erot = 0.988333316789696 | epot = -15.5528635787035 | etot = -14.3469244183128 +263000 ekin = 0.223972971883638 | erot = 0.991716984773396 | epot = -15.5626143748861 | etot = -14.3469244182291 +264000 ekin = 0.231469965460623 | erot = 0.990021276498636 | epot = -15.5684156600955 | etot = -14.3469244181362 +265000 ekin = 0.240225907835134 | erot = 0.984592611205288 | epot = -15.5717429370819 | etot = -14.3469244180415 +266000 ekin = 0.250317249190684 | erot = 0.976848764487998 | epot = -15.5740904316317 | etot = -14.346924417953 +267000 ekin = 0.261748313491333 | erot = 0.968177847602162 | epot = -15.5768505789712 | etot = -14.3469244178777 +268000 ekin = 0.274435457069047 | erot = 0.959845769714647 | epot = -15.5812056446048 | etot = -14.3469244178212 +269000 ekin = 0.288196148479332 | erot = 0.952918289544455 | epot = -15.5880388558113 | etot = -14.3469244177876 +270000 ekin = 0.302743921480823 | erot = 0.948201926298061 | epot = -15.5978702655576 | etot = -14.3469244177787 +271000 ekin = 0.317689870279574 | erot = 0.946206267742414 | epot = -15.6108205558175 | etot = -14.3469244177955 +272000 ekin = 0.332551100185283 | erot = 0.947128722303349 | epot = -15.6266042403251 | etot = -14.3469244178365 +273000 ekin = 0.346766288971829 | erot = 0.950861532560814 | epot = -15.6445522394313 | etot = -14.3469244178986 +274000 ekin = 0.359718215704288 | erot = 0.957019832401993 | epot = -15.6636624660839 | etot = -14.3469244179776 +275000 ekin = 0.370762736490866 | erot = 0.964988576280268 | epot = -15.6826757308382 | etot = -14.3469244180671 +276000 ekin = 0.379263205121401 | erot = 0.973985183872268 | epot = -15.7001728071538 | etot = -14.3469244181602 +277000 ekin = 0.384628750772895 | erot = 0.983133661065847 | epot = -15.7146868300879 | etot = -14.3469244182492 +278000 ekin = 0.386354171867513 | erot = 0.991544799572123 | epot = -15.7248233897661 | etot = -14.3469244183265 +279000 ekin = 0.384058566215559 | erot = 0.998395955143644 | epot = -15.7293789397446 | etot = -14.3469244183853 +280000 ekin = 0.377519316872776 | erot = 1.003003100872 | epot = -15.7274468361652 | etot = -14.3469244184205 +281000 ekin = 0.366697841428828 | erot = 1.0048776603161 | epot = -15.7184999201734 | etot = -14.3469244184285 +282000 ekin = 0.351753734796652 | erot = 1.00376134866592 | epot = -15.7024395018714 | etot = -14.3469244184088 +283000 ekin = 0.333044686780173 | erot = 0.999634074439956 | epot = -15.6796031795838 | etot = -14.3469244183636 +284000 ekin = 0.311110835089944 | erot = 0.99269284298293 | epot = -15.6507280963708 | etot = -14.3469244182979 +285000 ekin = 0.286643897696179 | erot = 0.983303241524515 | epot = -15.6168715574395 | etot = -14.3469244182188 +286000 ekin = 0.260443272815928 | erot = 0.971928909848113 | epot = -15.5792966007991 | etot = -14.346924418135 +287000 ekin = 0.233362985256276 | erot = 0.959047720362818 | epot = -15.5393351236749 | etot = -14.3469244180558 +288000 ekin = 0.206254582952593 | erot = 0.945065571519579 | epot = -15.4982445724616 | etot = -14.3469244179894 +289000 ekin = 0.179911621838818 | erot = 0.930239332271937 | epot = -15.4570753720534 | etot = -14.3469244179427 +290000 ekin = 0.155021138358893 | erot = 0.914619479268845 | epot = -15.4165650355476 | etot = -14.3469244179199 +291000 ekin = 0.132126569751104 | erot = 0.898020566324975 | epot = -15.3770715539984 | etot = -14.3469244179223 +292000 ekin = 0.111605135617198 | erot = 0.880024280239822 | epot = -15.3385538338051 | etot = -14.3469244179481 +293000 ekin = 0.0936609897893663 | erot = 0.860015951959971 | epot = -15.3006013597418 | etot = -14.3469244179925 +294000 ekin = 0.0783337310872038 | erot = 0.837251449720956 | epot = -15.2625095988564 | etot = -14.3469244180482 +295000 ekin = 0.0655203175698095 | erot = 0.810947750471293 | epot = -15.2233924861478 | etot = -14.3469244181067 +296000 ekin = 0.0550071927568019 | erot = 0.780387490850064 | epot = -15.1823191017655 | etot = -14.3469244181587 +297000 ekin = 0.0465085863257279 | erot = 0.745025755754034 | epot = -15.1384587602751 | etot = -14.3469244181954 +298000 ekin = 0.0397065475323901 | erot = 0.704586582031743 | epot = -15.0912175477739 | etot = -14.3469244182098 +299000 ekin = 0.0342883370116571 | erot = 0.659137382268398 | epot = -15.0403501374773 | etot = -14.3469244181973 +300000 ekin = 0.0299773434583177 | erot = 0.609131804319034 | epot = -14.9860335659335 | etot = -14.3469244181562 +301000 ekin = 0.0265546618550406 | erot = 0.555415244380917 | epot = -14.928894324324 | etot = -14.3469244180881 +302000 ekin = 0.0238697636328894 | erot = 0.499191833432721 | epot = -14.8699860150628 | etot = -14.3469244179972 +303000 ekin = 0.0218401387580996 | erot = 0.441956495041855 | epot = -14.8107210516903 | etot = -14.3469244178904 +304000 ekin = 0.0204411881874841 | erot = 0.385399830360844 | epot = -14.7527654363241 | etot = -14.3469244177758 +305000 ekin = 0.0196887874459684 | erot = 0.33129645487335 | epot = -14.6979096599816 | etot = -14.3469244176623 +306000 ekin = 0.0196176721988635 | erot = 0.281388618742701 | epot = -14.6479307084998 | etot = -14.3469244175583 +307000 ekin = 0.020259042411918 | erot = 0.237276486944022 | epot = -14.6044599468267 | etot = -14.3469244174708 +308000 ekin = 0.0216205647186116 | erot = 0.200324662956697 | epot = -14.5688696450807 | etot = -14.3469244174054 +309000 ekin = 0.0236713711264129 | erot = 0.171591928033209 | epot = -14.5421877165247 | etot = -14.3469244173651 +310000 ekin = 0.0263338442237447 | erot = 0.151788273307708 | epot = -14.5250465348822 | etot = -14.3469244173507 +311000 ekin = 0.0294830814031701 | erot = 0.141260535979978 | epot = -14.5176680347442 | etot = -14.346924417361 +312000 ekin = 0.0329540477478161 | erot = 0.140005529332203 | epot = -14.519883994473 | etot = -14.346924417393 +313000 ekin = 0.0365556188047541 | erot = 0.14770751159081 | epot = -14.5311875478369 | etot = -14.3469244174414 +314000 ekin = 0.0400900027501573 | erot = 0.163795096429037 | epot = -14.5508095166799 | etot = -14.3469244175007 +315000 ekin = 0.0433754230725825 | erot = 0.187511194420261 | epot = -14.5778110350575 | etot = -14.3469244175647 +316000 ekin = 0.0462694556157303 | erot = 0.217988313740441 | epot = -14.6111821869835 | etot = -14.3469244176274 +317000 ekin = 0.0486900971826483 | erot = 0.254320714498184 | epot = -14.6499352293647 | etot = -14.3469244176839 +318000 ekin = 0.0506315825872064 | erot = 0.295624815279406 | epot = -14.6931808155979 | etot = -14.3469244177313 +319000 ekin = 0.0521722660274684 | erot = 0.34108024925823 | epot = -14.7401769330542 | etot = -14.3469244177685 +320000 ekin = 0.0534726197760537 | erot = 0.389946308585795 | epot = -14.7903433461587 | etot = -14.3469244177968 +321000 ekin = 0.0547625804707884 | erot = 0.441552166218301 | epot = -14.843239164509 | etot = -14.34692441782 +322000 ekin = 0.0563189747619675 | erot = 0.495263787067379 | epot = -14.8985071796723 | etot = -14.3469244178429 +323000 ekin = 0.0584353443439542 | erot = 0.550435002214958 | epot = -14.9557947644301 | etot = -14.3469244178712 +324000 ekin = 0.0613878562179509 | erot = 0.606353770745214 | epot = -15.014666044873 | etot = -14.3469244179099 +325000 ekin = 0.0654018366785493 | erot = 0.662196244891449 | epot = -15.0745224995324 | etot = -14.3469244179624 +326000 ekin = 0.0706236246860044 | erot = 0.717000376070104 | epot = -15.1345484187862 | etot = -14.3469244180301 +327000 ekin = 0.0771018688789082 | erot = 0.769667577250689 | epot = -15.1936938642404 | etot = -14.3469244181108 +328000 ekin = 0.0847811820464593 | erot = 0.818996099971761 | epot = -15.2507017002183 | etot = -14.3469244182001 +329000 ekin = 0.0935093698523187 | erot = 0.86374431597412 | epot = -15.3041781041176 | etot = -14.3469244182911 +330000 ekin = 0.103057452144155 | erot = 0.902717021995062 | epot = -15.3526988925148 | etot = -14.3469244183756 +331000 ekin = 0.113149642993536 | erot = 0.934863986593541 | epot = -15.3949380480319 | etot = -14.3469244184448 +332000 ekin = 0.123498704772556 | erot = 0.959377731347931 | epot = -15.4298008546118 | etot = -14.3469244184913 +333000 ekin = 0.133841074447727 | erot = 0.975777268195734 | epot = -15.4565427611527 | etot = -14.3469244185092 +334000 ekin = 0.143966237166107 | erot = 0.983966277438501 | epot = -15.4748569331005 | etot = -14.3469244184959 +335000 ekin = 0.153736079725356 | erot = 0.98425779709888 | epot = -15.484918295276 | etot = -14.3469244184518 +336000 ekin = 0.163092095751149 | erot = 0.977362313975946 | epot = -15.4873788281074 | etot = -14.3469244183803 +337000 ekin = 0.172050730576616 | erot = 0.964341267802468 | epot = -15.4833164166666 | etot = -14.3469244182875 +338000 ekin = 0.180689178679714 | erot = 0.946532357169273 | epot = -15.4741459540298 | etot = -14.3469244181808 +339000 ekin = 0.189125114074024 | erot = 0.925455844348895 | epot = -15.4615053764912 | etot = -14.3469244180683 +340000 ekin = 0.197494025583964 | erot = 0.902711954394013 | epot = -15.4471303979357 | etot = -14.3469244179578 +341000 ekin = 0.205927245063649 | erot = 0.879878654041791 | epot = -15.4327303169623 | etot = -14.3469244178568 +342000 ekin = 0.214532768625479 | erot = 0.858417172412955 | epot = -15.4198743588097 | etot = -14.3469244177712 +343000 ekin = 0.223379950933619 | erot = 0.839590313993564 | epot = -15.4098946826332 | etot = -14.346924417706 +344000 ekin = 0.232488359240763 | erot = 0.824396531024752 | epot = -15.4038093079299 | etot = -14.3469244176644 +345000 ekin = 0.241820616831395 | erot = 0.813521234689696 | epot = -15.4022662691698 | etot = -14.3469244176487 +346000 ekin = 0.251278929312728 | erot = 0.807306026246067 | epot = -15.4055093732183 | etot = -14.3469244176595 +347000 ekin = 0.260705079402993 | erot = 0.805736294381946 | epot = -15.4133657914813 | etot = -14.3469244176964 +348000 ekin = 0.269883874171052 | erot = 0.808447693828383 | epot = -15.4252559857567 | etot = -14.3469244177573 +349000 ekin = 0.278550214434677 | erot = 0.814752085991161 | epot = -15.4402267182643 | etot = -14.3469244178384 +350000 ekin = 0.286400034790454 | erot = 0.823683304683341 | epot = -15.4570077574091 | etot = -14.3469244179353 +351000 ekin = 0.293105276021631 | erot = 0.834062411666106 | epot = -15.474092105729 | etot = -14.3469244180413 +352000 ekin = 0.298332782838839 | erot = 0.844580852851251 | epot = -15.4898380538389 | etot = -14.3469244181488 +353000 ekin = 0.301766594600468 | erot = 0.853898182504039 | epot = -15.5025891953541 | etot = -14.3469244182496 +354000 ekin = 0.303132575206549 | erot = 0.860748988126567 | epot = -15.5108059816682 | etot = -14.3469244183351 +355000 ekin = 0.302223791251823 | erot = 0.864051620758589 | epot = -15.5131998304076 | etot = -14.3469244183972 +356000 ekin = 0.298924577532928 | erot = 0.863009661463057 | epot = -15.5088586574251 | etot = -14.3469244184291 +357000 ekin = 0.293230897782376 | erot = 0.857196079396738 | epot = -15.4973513956052 | etot = -14.3469244184261 +358000 ekin = 0.285264473730316 | erot = 0.846610058720607 | epot = -15.4787989508373 | etot = -14.3469244183863 +359000 ekin = 0.275278267865823 | erot = 0.831697708526948 | epot = -15.453900394704 | etot = -14.3469244183112 +360000 ekin = 0.263651315310221 | erot = 0.813330423596858 | epot = -15.4239061571129 | etot = -14.3469244182058 +361000 ekin = 0.250871653672281 | erot = 0.792738476520288 | epot = -15.3905345482715 | etot = -14.3469244180789 +362000 ekin = 0.237507212706552 | erot = 0.771402232606905 | epot = -15.3558338632552 | etot = -14.3469244179418 +363000 ekin = 0.224165947105915 | erot = 0.750908700866657 | epot = -15.3219990657806 | etot = -14.346924417808 +364000 ekin = 0.211448076429517 | erot = 0.732786277238027 | epot = -15.2911587713594 | etot = -14.3469244176918 +365000 ekin = 0.199894785520695 | erot = 0.718334691954424 | epot = -15.2651538950814 | etot = -14.3469244176063 +366000 ekin = 0.189938825771565 | erot = 0.708469552821261 | epot = -15.2453327961547 | etot = -14.3469244175619 +367000 ekin = 0.181862850245646 | erot = 0.703600874840373 | epot = -15.2323881426513 | etot = -14.3469244175653 +368000 ekin = 0.175770835139515 | erot = 0.703562330938333 | epot = -15.2262575836957 | etot = -14.3469244176178 +369000 ekin = 0.17157659205838 | erot = 0.707602800460181 | epot = -15.2261038102342 | etot = -14.3469244177156 +370000 ekin = 0.169011365067838 | erot = 0.71444471460346 | epot = -15.2303804975208 | etot = -14.3469244178495 +371000 ekin = 0.167650183031162 | erot = 0.722405626180564 | epot = -15.2369802272174 | etot = -14.3469244180057 +372000 ekin = 0.166954390494649 | erot = 0.729571468282495 | epot = -15.2434502769451 | etot = -14.346924418168 +373000 ekin = 0.166325928419464 | erot = 0.734003200815748 | epot = -15.2472535475536 | etot = -14.3469244183184 +374000 ekin = 0.165167664846639 | erot = 0.73395388163307 | epot = -15.2460459649201 | etot = -14.3469244184404 +375000 ekin = 0.162943445855776 | erot = 0.728071263127941 | epot = -15.2379391275036 | etot = -14.3469244185199 +376000 ekin = 0.159231548178044 | erot = 0.715562111339924 | epot = -15.2217180780652 | etot = -14.3469244185473 +377000 ekin = 0.153765866583916 | erot = 0.696298552414381 | epot = -15.1969888375169 | etot = -14.3469244185186 +378000 ekin = 0.146460468365509 | erot = 0.670853493769277 | epot = -15.1642383805708 | etot = -14.346924418436 +379000 ekin = 0.13741504603796 | erot = 0.640460760489322 | epot = -15.1248002248344 | etot = -14.3469244183071 +380000 ekin = 0.126901116606715 | erot = 0.606904843899694 | epot = -15.080730378651 | etot = -14.3469244181446 +381000 ekin = 0.115331214085159 | erot = 0.57235364183854 | epot = -15.0346092738879 | etot = -14.3469244179642 +382000 ekin = 0.103215378651556 | erot = 0.539153911818336 | epot = -14.989293708253 | etot = -14.3469244177831 +383000 ekin = 0.0911105856805888 | erot = 0.509612434988432 | epot = -14.9476474382868 | etot = -14.3469244176178 +384000 ekin = 0.0795691746256206 | erot = 0.485785866224541 | epot = -14.9122794583332 | etot = -14.346924417483 +385000 ekin = 0.069091844553782 | erot = 0.469299382787468 | epot = -14.8853156447308 | etot = -14.3469244173896 +386000 ekin = 0.0600895827758718 | erot = 0.461209475326886 | epot = -14.8682234754477 | etot = -14.3469244173449 +387000 ekin = 0.0528572991244862 | erot = 0.461920644401562 | epot = -14.8617023608771 | etot = -14.346924417351 +388000 ekin = 0.0475602875856854 | erot = 0.471160339153473 | epot = -14.8656450441453 | etot = -14.3469244174062 +389000 ekin = 0.0442332142945141 | erot = 0.488011846671104 | epot = -14.8791694784704 | etot = -14.3469244175047 +390000 ekin = 0.0427903152352525 | erot = 0.51100123820685 | epot = -14.9007159710789 | etot = -14.3469244176368 +391000 ekin = 0.0430449170529203 | erot = 0.538231705198203 | epot = -14.9282010400411 | etot = -14.34692441779 +392000 ekin = 0.0447361625956445 | erot = 0.567556145334922 | epot = -14.9592167258805 | etot = -14.34692441795 +393000 ekin = 0.0475607096263438 | erot = 0.596776041975876 | epot = -14.9912611697033 | etot = -14.3469244181011 +394000 ekin = 0.0512069287208143 | erot = 0.62385109925352 | epot = -15.0219824462029 | etot = -14.3469244182286 +395000 ekin = 0.0553886021356715 | erot = 0.647099946283927 | epot = -15.049412966739 | etot = -14.3469244183194 +396000 ekin = 0.0598743868279849 | erot = 0.66536858611569 | epot = -15.0721673913085 | etot = -14.3469244183648 +397000 ekin = 0.0645086995018974 | erot = 0.678142019042582 | epot = -15.0895751369063 | etot = -14.3469244183619 +398000 ekin = 0.0692197654010635 | erot = 0.685577719915867 | epot = -15.1017219036312 | etot = -14.3469244183143 +399000 ekin = 0.0740118807160173 | erot = 0.688448732593597 | epot = -15.1093850315424 | etot = -14.3469244182328 +400000 ekin = 0.0789416613670968 | erot = 0.687998613172973 | epot = -15.1138646926736 | etot = -14.3469244181336 +401000 ekin = 0.0840817686135802 | erot = 0.685727586568268 | epot = -15.1167337732171 | etot = -14.3469244180353 +402000 ekin = 0.0894792621821746 | erot = 0.683144574429116 | epot = -15.1195482545672 | etot = -14.3469244179559 +403000 ekin = 0.0951179748980713 | erot = 0.681528389127895 | epot = -15.1235707819351 | etot = -14.3469244179092 +404000 ekin = 0.100894050570837 | erot = 0.681740145402509 | epot = -15.1295586138754 | etot = -14.3469244179021 +405000 ekin = 0.106610814460106 | erot = 0.684117651408744 | epot = -15.137652883803 | etot = -14.3469244179341 +406000 ekin = 0.111994303354695 | erot = 0.688464349248675 | epot = -15.1473830706013 | etot = -14.3469244179979 +407000 ekin = 0.116725689201424 | erot = 0.69412559250567 | epot = -15.1577756997885 | etot = -14.3469244180815 +408000 ekin = 0.120483171673235 | erot = 0.700129127362453 | epot = -15.1675367172064 | etot = -14.3469244181707 +409000 ekin = 0.122984721159798 | erot = 0.705358232966105 | epot = -15.1752673723782 | etot = -14.3469244182523 +410000 ekin = 0.124024338250767 | erot = 0.708725908137595 | epot = -15.1796746647036 | etot = -14.3469244183153 +411000 ekin = 0.123497397483462 | erot = 0.709325001053963 | epot = -15.1797468168895 | etot = -14.3469244183521 +412000 ekin = 0.121413915053637 | erot = 0.706539027513116 | epot = -15.1748773609255 | etot = -14.3469244183588 +413000 ekin = 0.117901127418772 | erot = 0.700108267271869 | epot = -15.1649338130252 | etot = -14.3469244183346 +414000 ekin = 0.113197990510867 | erot = 0.69015315743838 | epot = -15.1502755662305 | etot = -14.3469244182813 +415000 ekin = 0.107644078644787 | erot = 0.677161003062297 | epot = -15.1317294999098 | etot = -14.3469244182027 +416000 ekin = 0.101664294710886 | erot = 0.661942905153365 | epot = -15.1105316179683 | etot = -14.3469244181041 +417000 ekin = 0.0957494455046577 | erot = 0.645566772728746 | epot = -15.0882406362256 | etot = -14.3469244179922 +418000 ekin = 0.0904317410579851 | erot = 0.629270869536787 | epot = -15.0666270284702 | etot = -14.3469244178754 +419000 ekin = 0.0862541135317319 | erot = 0.614361830361969 | epot = -15.0475403616565 | etot = -14.3469244177628 +420000 ekin = 0.0837330741880684 | erot = 0.602102073181919 | epot = -15.0327595650343 | etot = -14.3469244176643 +421000 ekin = 0.0833164364514402 | erot = 0.59359380713881 | epot = -15.0238346611798 | etot = -14.3469244175896 +422000 ekin = 0.0853391470290069 | erot = 0.589669502598058 | epot = -15.0219330671743 | etot = -14.3469244175473 +423000 ekin = 0.08998208983897 | erot = 0.590800606780654 | epot = -15.0277071141631 | etot = -14.3469244175435 +424000 ekin = 0.0972395529940351 | erot = 0.597036529975588 | epot = -15.0412005005505 | etot = -14.3469244175809 +425000 ekin = 0.106900814917337 | erot = 0.607984093884985 | epot = -15.0618093264604 | etot = -14.346924417658 +426000 ekin = 0.118550040286513 | erot = 0.62283390130365 | epot = -15.0883083593593 | etot = -14.3469244177692 +427000 ekin = 0.131586638091617 | erot = 0.640435030569005 | epot = -15.1189460865651 | etot = -14.3469244179045 +428000 ekin = 0.145265790433777 | erot = 0.659413796731913 | epot = -15.151604005216 | etot = -14.3469244180503 +429000 ekin = 0.158756374945765 | erot = 0.678326722762257 | epot = -15.1840075158996 | etot = -14.3469244181916 +430000 ekin = 0.17121127053021 | erot = 0.695832893669599 | epot = -15.213968582512 | etot = -14.3469244183122 +431000 ekin = 0.181843275382595 | erot = 0.710867042726628 | epot = -15.239634736507 | etot = -14.3469244183977 +432000 ekin = 0.189998750742943 | erot = 0.72279258692353 | epot = -15.2597157561034 | etot = -14.3469244184369 +433000 ekin = 0.195220784269095 | erot = 0.73151394885223 | epot = -15.2736591515442 | etot = -14.3469244184229 +434000 ekin = 0.197294266590972 | erot = 0.737530309018546 | epot = -15.2817489939648 | etot = -14.3469244183553 +435000 ekin = 0.196266847359774 | erot = 0.741918505881593 | epot = -15.2851097714816 | etot = -14.3469244182403 +436000 ekin = 0.192442210028871 | erot = 0.746240673063315 | epot = -15.2856073011824 | etot = -14.3469244180902 +437000 ekin = 0.186345241732138 | erot = 0.752381342915586 | epot = -15.2856510025702 | etot = -14.3469244179225 +438000 ekin = 0.178662092725929 | erot = 0.762327782945564 | epot = -15.2879142934299 | etot = -14.3469244177585 +439000 ekin = 0.170161359560929 | erot = 0.77791494954036 | epot = -15.2950007267217 | etot = -14.3469244176205 +440000 ekin = 0.16160524860864 | erot = 0.800561746503289 | epot = -15.3090914126417 | etot = -14.3469244175297 +441000 ekin = 0.153661240495327 | erot = 0.831027936036591 | epot = -15.3316135940354 | etot = -14.3469244175035 +442000 ekin = 0.146825265044575 | erot = 0.869221151178503 | epot = -15.3629708337762 | etot = -14.3469244175531 +443000 ekin = 0.141366602710531 | erot = 0.914081142721357 | epot = -15.4023721631134 | etot = -14.3469244176815 +444000 ekin = 0.137302628963437 | erot = 0.963563533982716 | epot = -15.4477905808286 | etot = -14.3469244178825 +445000 ekin = 0.134408181321516 | erot = 1.01473749784999 | epot = -15.4960700973114 | etot = -14.3469244181399 +446000 ekin = 0.132259966664744 | erot = 1.06400043875592 | epot = -15.5431848238494 | etot = -14.3469244184287 +447000 ekin = 0.130311464654664 | erot = 1.10739806752904 | epot = -15.5846339509014 | etot = -14.3469244187177 +448000 ekin = 0.127988897267851 | erot = 1.14102151551507 | epot = -15.6159348317554 | etot = -14.3469244189724 +449000 ekin = 0.124794899234942 | erot = 1.16143714530858 | epot = -15.6331564637042 | etot = -14.3469244191607 +450000 ekin = 0.120404446603811 | erot = 1.16609338154837 | epot = -15.6334222474084 | etot = -14.3469244192563 +451000 ekin = 0.114738061465628 | erot = 1.15364610979542 | epot = -15.6153085905052 | etot = -14.3469244192441 +452000 ekin = 0.108000492819544 | erot = 1.12415236035482 | epot = -15.5790772722965 | etot = -14.3469244191222 +453000 ekin = 0.100678493563877 | erot = 1.07910067864732 | epot = -15.5267035911132 | etot = -14.346924418902 +454000 ekin = 0.093497866026265 | erot = 1.02127216486771 | epot = -15.461694449501 | etot = -14.346924418607 +455000 ekin = 0.0873461925441603 | erot = 0.954452743506815 | epot = -15.3887233543199 | etot = -14.346924418269 +456000 ekin = 0.0831722768561678 | erot = 0.883038567655111 | epot = -15.3131352624348 | etot = -14.3469244179235 +457000 ekin = 0.0818755146324134 | erot = 0.811588179205524 | epot = -15.2403881114439 | etot = -14.3469244176059 +458000 ekin = 0.0841981707979386 | erot = 0.7443759744827 | epot = -15.175498562628 | etot = -14.3469244173474 +459000 ekin = 0.0906315327478756 | erot = 0.684993773876715 | epot = -15.122549723797 | etot = -14.3469244171724 +460000 ekin = 0.101344146877702 | erot = 0.636035004306071 | epot = -15.0843035682807 | etot = -14.346924417097 +461000 ekin = 0.116137775434996 | erot = 0.598883515122106 | epot = -15.061945707685 | etot = -14.3469244171279 +462000 ekin = 0.134434869359421 | erot = 0.573619289006095 | epot = -15.054978575628 | etot = -14.3469244172624 +463000 ekin = 0.155300219313378 | erot = 0.559046950839318 | epot = -15.0612715876404 | etot = -14.3469244174877 +464000 ekin = 0.177498486933589 | erot = 0.552848500543794 | epot = -15.0772714052583 | etot = -14.3469244177809 +465000 ekin = 0.199587692529397 | erot = 0.551856217210502 | epot = -15.0983683278504 | etot = -14.3469244181105 +466000 ekin = 0.220045629618621 | erot = 0.552432282962968 | epot = -15.1194023310197 | etot = -14.3469244184381 +467000 ekin = 0.237421202165855 | erot = 0.550926938617213 | epot = -15.1352725595048 | etot = -14.3469244187217 +468000 ekin = 0.250496263617027 | erot = 0.544168326960839 | epot = -15.1415890094999 | etot = -14.3469244189221 +469000 ekin = 0.2584371410235 | erot = 0.529919394220595 | epot = -15.1352809542529 | etot = -14.3469244190088 +470000 ekin = 0.260910997545642 | erot = 0.507227576533489 | epot = -15.1150629930454 | etot = -14.3469244189663 +471000 ekin = 0.258143065310114 | erot = 0.476598676506142 | epot = -15.0816661606147 | etot = -14.3469244187984 +472000 ekin = 0.250898178417488 | erot = 0.439950839577258 | epot = -15.0377734365231 | etot = -14.3469244185283 +473000 ekin = 0.240383485609164 | erot = 0.400344765880216 | epot = -14.9876526696851 | etot = -14.3469244181957 +474000 ekin = 0.228085697454812 | erot = 0.361532214771235 | epot = -14.936542330075 | etot = -14.346924417849 +475000 ekin = 0.215570863266405 | erot = 0.327402773164146 | epot = -14.8898980539675 | etot = -14.3469244175369 +476000 ekin = 0.204282648546815 | erot = 0.301427047947722 | epot = -14.8526341137946 | etot = -14.3469244173001 +477000 ekin = 0.19537376046962 | erot = 0.286188346068973 | epot = -14.8284865237037 | etot = -14.3469244171651 +478000 ekin = 0.189595360004748 | erot = 0.283068851183873 | epot = -14.8195886283309 | etot = -14.3469244171422 +479000 ekin = 0.187254822496646 | erot = 0.292120836570588 | epot = -14.8263000762934 | etot = -14.3469244172261 +480000 ekin = 0.18823798921935 | erot = 0.312119961777403 | epot = -14.8472823683953 | etot = -14.3469244173985 +481000 ekin = 0.192081906763371 | erot = 0.340773547969945 | epot = -14.8797798723655 | etot = -14.3469244176322 +482000 ekin = 0.198079382549153 | erot = 0.375043377401799 | epot = -14.9200471778459 | etot = -14.3469244178949 +483000 ekin = 0.205396622240656 | erot = 0.411537110954928 | epot = -14.9638581513491 | etot = -14.3469244181535 +484000 ekin = 0.213187790727575 | erot = 0.446920932808071 | epot = -15.0070331419132 | etot = -14.3469244183776 +485000 ekin = 0.220693806589047 | erot = 0.478306433264464 | epot = -15.0459246583959 | etot = -14.3469244185424 +486000 ekin = 0.227316225224004 | erot = 0.50356767170646 | epot = -15.0778083155627 | etot = -14.3469244186322 +487000 ekin = 0.232660702045522 | erot = 0.521551935829291 | epot = -15.1011370565162 | etot = -14.3469244186414 +488000 ekin = 0.23654850315139 | erot = 0.532161279880456 | epot = -15.1156342016069 | etot = -14.3469244185751 +489000 ekin = 0.238998762651618 | erot = 0.536300398518997 | epot = -15.1222235796174 | etot = -14.3469244184468 +490000 ekin = 0.240188080905 | erot = 0.53570617603993 | epot = -15.1228186752219 | etot = -14.346924418277 +491000 ekin = 0.240396764867824 | erot = 0.532690680462436 | epot = -15.1200118634184 | etot = -14.3469244180882 +492000 ekin = 0.239951856959392 | erot = 0.529838724188427 | epot = -15.1167149990512 | etot = -14.3469244179034 +493000 ekin = 0.239175917302697 | erot = 0.529702008443849 | epot = -15.1158023434888 | etot = -14.3469244177422 +494000 ekin = 0.238347726860849 | erot = 0.534525476044869 | epot = -15.1197976205252 | etot = -14.3469244176195 +495000 ekin = 0.237677483583031 | erot = 0.546030692033245 | epot = -15.1306325931608 | etot = -14.3469244175446 +496000 ekin = 0.237295619365161 | erot = 0.565269180486143 | epot = -15.1494892173731 | etot = -14.3469244175218 +497000 ekin = 0.237251894065358 | erot = 0.592548383912362 | epot = -15.1767246955285 | etot = -14.3469244175508 +498000 ekin = 0.237520434078278 | erot = 0.627425824099205 | epot = -15.2118706758048 | etot = -14.3469244176273 +499000 ekin = 0.238006973945582 | erot = 0.668763432280897 | epot = -15.253694823971 | etot = -14.3469244177446 +500000 ekin = 0.238556391933413 | erot = 0.714833185546537 | epot = -15.3003139953727 | etot = -14.3469244178928 +501000 ekin = 0.238960999934097 | erot = 0.763465827219859 | epot = -15.3493512452141 | etot = -14.3469244180602 +502000 ekin = 0.238972056848272 | erot = 0.812235066013955 | epot = -15.3981315410948 | etot = -14.3469244182326 +503000 ekin = 0.238317793923327 | erot = 0.858668972361464 | epot = -15.4439111846792 | etot = -14.3469244183944 +504000 ekin = 0.236730393275137 | erot = 0.900477639828667 | epot = -15.4841324516326 | etot = -14.3469244185288 +505000 ekin = 0.233981919600761 | erot = 0.935781715535018 | epot = -15.5166880537557 | etot = -14.3469244186199 +506000 ekin = 0.229925810338193 | erot = 0.963321185143408 | epot = -15.5401714141361 | etot = -14.3469244186544 +507000 ekin = 0.224537203645394 | erot = 0.982619578773668 | epot = -15.5540812010431 | etot = -14.3469244186241 +508000 ekin = 0.217943210959769 | erot = 0.994077531963147 | epot = -15.5589451614503 | etot = -14.3469244185274 +509000 ekin = 0.210434042691809 | erot = 0.998973006990755 | epot = -15.5563314680545 | etot = -14.346924418372 +510000 ekin = 0.202448012681237 | erot = 0.999354138118117 | epot = -15.5487265689732 | etot = -14.3469244181738 +511000 ekin = 0.194527671482054 | erot = 0.997824031748696 | epot = -15.5392761211877 | etot = -14.346924417957 +512000 ekin = 0.187249940978162 | erot = 0.997233093920888 | epot = -15.5314074526493 | etot = -14.3469244177503 +513000 ekin = 0.181139044799296 | erot = 1.00031079785801 | epot = -15.5283742602415 | etot = -14.3469244175842 +514000 ekin = 0.176575927372166 | erot = 1.00928206444755 | epot = -15.5327824093058 | etot = -14.3469244174861 +515000 ekin = 0.173720427142473 | erot = 1.02552067338351 | epot = -15.5461655180019 | etot = -14.3469244174759 +516000 ekin = 0.172461776183982 | erot = 1.04929132159869 | epot = -15.5686775153452 | etot = -14.3469244175625 +517000 ekin = 0.172408822945004 | erot = 1.07962251653838 | epot = -15.5989557572255 | etot = -14.3469244177421 +518000 ekin = 0.17292444177063 | erot = 1.11433555495641 | epot = -15.634184414725 | etot = -14.3469244179979 +519000 ekin = 0.17320046550627 | erot = 1.15023303425113 | epot = -15.6703579180596 | etot = -14.3469244183022 +520000 ekin = 0.172362101956816 | erot = 1.18342723816545 | epot = -15.7027137587421 | etot = -14.3469244186199 +521000 ekin = 0.169585859111218 | erot = 1.20976804455244 | epot = -15.726278322577 | etot = -14.3469244189133 +522000 ekin = 0.164213410211129 | erot = 1.22531494112786 | epot = -15.7364527704864 | etot = -14.3469244191474 +523000 ekin = 0.15584551868154 | erot = 1.22679069573359 | epot = -15.729560633709 | etot = -14.3469244192939 +524000 ekin = 0.1444042957185 | erot = 1.21195660058743 | epot = -15.7032853156414 | etot = -14.3469244193355 +525000 ekin = 0.130157504908669 | erot = 1.1798611206204 | epot = -15.6569430447964 | etot = -14.3469244192673 +526000 ekin = 0.113704203523877 | erot = 1.13093365854847 | epot = -15.5915622811694 | etot = -14.346924419097 +527000 ekin = 0.0959258075776439 | erot = 1.06691949595132 | epot = -15.5097697223719 | etot = -14.3469244188429 +528000 ekin = 0.0779101061181081 | erot = 0.990675782340486 | epot = -15.4155103069894 | etot = -14.3469244185308 +529000 ekin = 0.0608575980109299 | erot = 0.905866582780458 | epot = -15.3136485989819 | etot = -14.3469244181906 +530000 ekin = 0.0459798810443817 | erot = 0.816603930993992 | epot = -15.2095082298902 | etot = -14.3469244178518 +531000 ekin = 0.0343990434054246 | erot = 0.727080882354967 | epot = -15.1084043433021 | etot = -14.3469244175417 +532000 ekin = 0.0270555645044381 | erot = 0.641233888619681 | epot = -15.0152138704071 | etot = -14.346924417283 +533000 ekin = 0.0246305655481674 | erot = 0.562459309049396 | epot = -14.9340142916903 | etot = -14.3469244170927 +534000 ekin = 0.027486668384167 | erot = 0.493396546805049 | epot = -14.8678076321712 | etot = -14.346924416982 +535000 ekin = 0.0356303848000517 | erot = 0.435781057439116 | epot = -14.8183358591958 | etot = -14.3469244169566 +536000 ekin = 0.0486979191122245 | erot = 0.390365585988921 | epot = -14.785987922118 | etot = -14.3469244170169 +537000 ekin = 0.0659655037635218 | erot = 0.35690718888019 | epot = -14.7697971098013 | etot = -14.3469244171576 +538000 ekin = 0.0863848091976524 | erot = 0.334219495560195 | epot = -14.7675287221255 | etot = -14.3469244173677 +539000 ekin = 0.108643386269994 | erot = 0.320292174188322 | epot = -14.7758599780888 | etot = -14.3469244176305 +540000 ekin = 0.131249213055249 | erot = 0.312480307446294 | epot = -14.7906539384249 | etot = -14.3469244179233 +541000 ekin = 0.152636875855563 | erot = 0.307763185869843 | epot = -14.8073244799439 | etot = -14.3469244182185 +542000 ekin = 0.171290463513714 | erot = 0.3030636229486 | epot = -14.821278504947 | etot = -14.3469244184847 +543000 ekin = 0.18587495679431 | erot = 0.295605761130253 | epot = -14.8284051366151 | etot = -14.3469244186906 +544000 ekin = 0.195364294846573 | erot = 0.283274234003878 | epot = -14.8255629476591 | etot = -14.3469244188087 +545000 ekin = 0.199151398532159 | erot = 0.264925239591382 | epot = -14.8110010569435 | etot = -14.34692441882 +546000 ekin = 0.197124393916151 | erot = 0.240595887367797 | epot = -14.7846447000022 | etot = -14.3469244187183 +547000 ekin = 0.189695007816807 | erot = 0.211565833723179 | epot = -14.7481852600519 | etot = -14.3469244185119 +548000 ekin = 0.177769888131856 | erot = 0.180245046599573 | epot = -14.7049393529558 | etot = -14.3469244182244 +549000 ekin = 0.162663029179858 | erot = 0.149890061379707 | epot = -14.6594775084514 | etot = -14.3469244178918 +550000 ekin = 0.145956570103873 | erot = 0.124182157904472 | epot = -14.6170631455656 | etot = -14.3469244175573 +551000 ekin = 0.1293265140928 | erot = 0.106727600890877 | epot = -14.5829785322484 | etot = -14.3469244172648 +552000 ekin = 0.114357477478047 | erot = 0.100556522954418 | epot = -14.5618384174848 | etot = -14.3469244170523 +553000 ekin = 0.102374280662567 | erot = 0.107699390859411 | epot = -14.5569980884678 | etot = -14.3469244169459 +554000 ekin = 0.0943162990988902 | erot = 0.128907295096001 | epot = -14.5701480111502 | etot = -14.3469244169553 +555000 ekin = 0.0906725918959945 | erot = 0.163556779546079 | epot = -14.6011537885156 | etot = -14.3469244170736 +556000 ekin = 0.0914834923939344 | erot = 0.209746941881204 | epot = -14.648154851555 | etot = -14.3469244172798 +557000 ekin = 0.0964009180953826 | erot = 0.264563511850789 | epot = -14.7078888474891 | etot = -14.3469244175429 +558000 ekin = 0.104789034993999 | erot = 0.324458991104251 | epot = -14.7761724439257 | etot = -14.3469244178274 +559000 ekin = 0.11584193975092 | erot = 0.385684800893081 | epot = -14.8484511587437 | etot = -14.3469244180997 +560000 ekin = 0.128696380505476 | erot = 0.444711917007962 | epot = -14.9203327158454 | etot = -14.3469244183319 +561000 ekin = 0.142523705872156 | erot = 0.498588016002101 | epot = -14.9880361403783 | etot = -14.346924418504 +562000 ekin = 0.156593456215742 | erot = 0.545196775381914 | epot = -15.0487146502031 | etot = -14.3469244186055 +563000 ekin = 0.170308585593352 | erot = 0.583403578339022 | epot = -15.1006365825667 | etot = -14.3469244186343 +564000 ekin = 0.183217486232078 | erot = 0.613087835581203 | epot = -15.1432297404088 | etot = -14.3469244185955 +565000 ekin = 0.195010240962707 | erot = 0.63507376267129 | epot = -15.1770084221341 | etot = -14.3469244185001 +566000 ekin = 0.205506233827712 | erot = 0.650978590097277 | epot = -15.2034092422875 | etot = -14.3469244183625 +567000 ekin = 0.214638276250113 | erot = 0.663000527030679 | epot = -15.2245632214803 | etot = -14.3469244181995 +568000 ekin = 0.222435784248926 | erot = 0.673669364073185 | epot = -15.2430295663508 | etot = -14.3469244180287 +569000 ekin = 0.229007234539255 | erot = 0.685581451187198 | epot = -15.2615131035938 | etot = -14.3469244178674 +570000 ekin = 0.23452083290858 | erot = 0.701138855602511 | epot = -15.2825841062429 | etot = -14.3469244177318 +571000 ekin = 0.239182304448524 | erot = 0.722310411502451 | epot = -15.3084171335868 | etot = -14.3469244176358 +572000 ekin = 0.243209725856735 | erot = 0.750430341160971 | epot = -15.3405644846082 | etot = -14.3469244175905 +573000 ekin = 0.24680678153845 | erot = 0.786048057774604 | epot = -15.3797792569159 | etot = -14.3469244176029 +574000 ekin = 0.250137089247823 | erot = 0.82884042004709 | epot = -15.4259019269703 | etot = -14.3469244176754 +575000 ekin = 0.253302857743858 | erot = 0.877594881035487 | epot = -15.4778221565848 | etot = -14.3469244178055 +576000 ekin = 0.256330977792774 | erot = 0.930268498668459 | epot = -15.5335238944459 | etot = -14.3469244179846 +577000 ekin = 0.259168857650812 | erot = 0.984123517462626 | epot = -15.590216793313 | etot = -14.3469244181996 +578000 ekin = 0.261691188333964 | erot = 1.03593507469963 | epot = -15.6445506814659 | etot = -14.3469244184323 +579000 ekin = 0.263717651277525 | erot = 1.08226050988533 | epot = -15.6929025798242 | etot = -14.3469244186613 +580000 ekin = 0.265040534645772 | erot = 1.11975297152786 | epot = -15.731717925037 | etot = -14.3469244188633 +581000 ekin = 0.26546031311336 | erot = 1.14549506669378 | epot = -15.7578797988224 | etot = -14.3469244190153 +582000 ekin = 0.2648263343856 | erot = 1.15732209052592 | epot = -15.7690728440081 | etot = -14.3469244190966 +583000 ekin = 0.263078657092071 | erot = 1.15410006606933 | epot = -15.7641031422537 | etot = -14.3469244190923 +584000 ekin = 0.260285706366782 | erot = 1.13592264363451 | epot = -15.7431327689964 | etot = -14.3469244189951 +585000 ekin = 0.256670916923232 | erot = 1.10419391679662 | epot = -15.7077892525273 | etot = -14.3469244188075 +586000 ekin = 0.252620441173461 | erot = 1.0615721234771 | epot = -15.6611169831938 | etot = -14.3469244185433 +587000 ekin = 0.248664169499025 | erot = 1.01176225350964 | epot = -15.6073508412364 | etot = -14.3469244182277 +588000 ekin = 0.245424706502447 | erot = 0.959163416165881 | epot = -15.5515125405639 | etot = -14.3469244178956 +589000 ekin = 0.243534199192329 | erot = 0.908398234867229 | epot = -15.4988568516477 | etot = -14.3469244175882 +590000 ekin = 0.24352674871822 | erot = 0.863774112265806 | epot = -15.4542252783312 | etot = -14.3469244173472 +591000 ekin = 0.245722962790322 | erot = 0.82874596737352 | epot = -15.4213933473723 | etot = -14.3469244172084 +592000 ekin = 0.250130189567842 | erot = 0.805461640947655 | epot = -15.4025162477105 | etot = -14.346924417195 +593000 ekin = 0.256383888758202 | erot = 0.794469096778585 | epot = -15.3977774028486 | etot = -14.3469244173118 +594000 ekin = 0.263750271695009 | erot = 0.794645382562007 | epot = -15.4053200718003 | etot = -14.3469244175432 +595000 ekin = 0.271198053374603 | erot = 0.803372048306184 | epot = -15.4214945195359 | etot = -14.3469244178551 +596000 ekin = 0.277531051441654 | erot = 0.816936839131454 | epot = -15.4413923087733 | etot = -14.3469244182002 +597000 ekin = 0.281558433732491 | erot = 0.831097663700053 | epot = -15.4595805159593 | etot = -14.3469244185268 +598000 ekin = 0.282270423360957 | erot = 0.841713504606028 | epot = -15.4709083467544 | etot = -14.3469244187874 +599000 ekin = 0.278986751863931 | erot = 0.845336163838685 | epot = -15.4712473346494 | etot = -14.3469244189468 +600000 ekin = 0.27145255943344 | erot = 0.839668544619184 | epot = -15.4580455230393 | etot = -14.3469244189867 +601000 ekin = 0.259868771424397 | erot = 0.823825257232503 | epot = -15.4306184475644 | etot = -14.3469244189075 +602000 ekin = 0.244857297171391 | erot = 0.79837105278831 | epot = -15.390152768686 | etot = -14.3469244187263 +603000 ekin = 0.22737235591423 | erot = 0.765152014736876 | epot = -15.3394487891236 | etot = -14.3469244184725 +604000 ekin = 0.208575952051798 | erot = 0.726965290771716 | epot = -15.2824656610062 | etot = -14.3469244181827 +605000 ekin = 0.189697683441266 | erot = 0.687130687495264 | epot = -15.2237527888312 | etot = -14.3469244178947 +606000 ekin = 0.17189752089228 | erot = 0.649031048651247 | epot = -15.1678529871867 | etot = -14.3469244176432 +607000 ekin = 0.15614637042372 | erot = 0.615680797801847 | epot = -15.118751585682 | etot = -14.3469244174564 +608000 ekin = 0.14313459135063 | erot = 0.589368054311826 | epot = -15.079427063016 | etot = -14.3469244173535 +609000 ekin = 0.133214329826688 | erot = 0.571400152944856 | epot = -15.0515389001155 | etot = -14.346924417344 +610000 ekin = 0.126378152296493 | erot = 0.561968702241078 | epot = -15.0352712719648 | etot = -14.3469244174272 +611000 ekin = 0.122274092962069 | erot = 0.560139915713867 | epot = -15.0293384262688 | etot = -14.3469244175929 +612000 ekin = 0.120255497296913 | erot = 0.563968233603726 | epot = -15.0311481487222 | etot = -14.3469244178216 +613000 ekin = 0.119462359716478 | erot = 0.570724310806868 | epot = -15.0371110886092 | etot = -14.3469244180859 +614000 ekin = 0.118928664770731 | erot = 0.577220176549198 | epot = -15.043073259673 | etot = -14.3469244183531 +615000 ekin = 0.11770729377862 | erot = 0.580203669335039 | epot = -15.0448353817017 | etot = -14.346924418588 +616000 ekin = 0.11500059878343 | erot = 0.576781930410043 | epot = -15.0387069479508 | etot = -14.3469244187573 +617000 ekin = 0.110281581154114 | erot = 0.564822796968005 | epot = -15.0220287969564 | etot = -14.3469244188342 +618000 ekin = 0.10338895821536 | erot = 0.543277837513634 | epot = -14.993591214532 | etot = -14.346924418803 +619000 ekin = 0.0945804781798768 | erot = 0.512375725793714 | epot = -14.9538806226353 | etot = -14.3469244186617 +620000 ekin = 0.0845333131453076 | erot = 0.473651397422507 | epot = -14.9051091289912 | etot = -14.3469244184234 +621000 ekin = 0.0742878340027798 | erot = 0.429802615455569 | epot = -14.8510148675724 | etot = -14.346924418114 +622000 ekin = 0.0651400009684237 | erot = 0.384394825845034 | epot = -14.796459244582 | etot = -14.3469244177686 +623000 ekin = 0.0584957371452537 | erot = 0.341459378120974 | epot = -14.7468795326927 | etot = -14.3469244174264 +624000 ekin = 0.0557059338785106 | erot = 0.305042888813802 | epot = -14.7076732398181 | etot = -14.3469244171258 +625000 ekin = 0.0579021941230122 | erot = 0.278764856626003 | epot = -14.683591467649 | etot = -14.3469244169 +626000 ekin = 0.0658515285238899 | erot = 0.265429858259987 | epot = -14.6782058035588 | etot = -14.3469244167749 +627000 ekin = 0.0798445088351831 | erot = 0.266726170359624 | epot = -14.6934950959616 | etot = -14.3469244167668 +628000 ekin = 0.0996275259172325 | erot = 0.283030669481997 | epot = -14.7295826122806 | etot = -14.3469244168813 +629000 ekin = 0.124386694009413 | erot = 0.313333404436319 | epot = -14.7846445155587 | etot = -14.3469244171129 +630000 ekin = 0.152788295042754 | erot = 0.355293032979698 | epot = -14.855005745466 | etot = -14.3469244174436 +631000 ekin = 0.183077254822295 | erot = 0.405431674789411 | epot = -14.9354333474545 | etot = -14.3469244178428 +632000 ekin = 0.213229698468262 | erot = 0.45946908883447 | epot = -15.0196232055722 | etot = -14.3469244182695 +633000 ekin = 0.24114779299989 | erot = 0.512778204597189 | epot = -15.1008504162728 | etot = -14.3469244186757 +634000 ekin = 0.26487610027672 | erot = 0.560918618941952 | epot = -15.1727191382316 | etot = -14.346924419013 +635000 ekin = 0.282811256876396 | erot = 0.600178912728503 | epot = -15.2299145888449 | etot = -14.34692441924 +636000 ekin = 0.293874125361148 | erot = 0.628042927814025 | epot = -15.2688414725048 | etot = -14.3469244193296 +637000 ekin = 0.297617675633267 | erot = 0.643498371741259 | epot = -15.2880404666486 | etot = -14.3469244192741 +638000 ekin = 0.294254493534035 | erot = 0.647130893502136 | epot = -15.2883098061222 | etot = -14.346924419086 +639000 ekin = 0.284602274206773 | erot = 0.640987351932244 | epot = -15.2725140449346 | etot = -14.3469244187956 +640000 ekin = 0.269959892627792 | erot = 0.628236433364171 | epot = -15.2451207444369 | etot = -14.346924418445 +641000 ekin = 0.251936960532382 | erot = 0.612690196727834 | epot = -15.2115515753411 | etot = -14.3469244180809 +642000 ekin = 0.232264202590576 | erot = 0.598268079888651 | epot = -15.1774567002272 | etot = -14.346924417748 +643000 ekin = 0.212610653928225 | erot = 0.588483946518693 | epot = -15.1480190179298 | etot = -14.3469244174829 +644000 ekin = 0.194428295943133 | erot = 0.586021473079032 | epot = -15.1273741863334 | etot = -14.3469244173113 +645000 ekin = 0.178837566048568 | erot = 0.592440930353855 | epot = -15.1182029136483 | etot = -14.3469244172459 +646000 ekin = 0.16656012666885 | erot = 0.60803792417744 | epot = -15.1215224681328 | etot = -14.3469244172865 +647000 ekin = 0.157899494970997 | erot = 0.631855962964947 | epot = -15.1366798753577 | etot = -14.3469244174217 +648000 ekin = 0.152765939549364 | erot = 0.661840866054766 | epot = -15.1615312232341 | etot = -14.34692441763 +649000 ekin = 0.150739200877718 | erot = 0.695115007682069 | epot = -15.1927786264421 | etot = -14.3469244178823 +650000 ekin = 0.151160604973975 | erot = 0.728341498994935 | epot = -15.2264265221141 | etot = -14.3469244181452 +651000 ekin = 0.153244558300633 | erot = 0.758141397132635 | epot = -15.2583103738175 | etot = -14.3469244183843 +652000 ekin = 0.156197976358132 | erot = 0.781520746560153 | epot = -15.2846431414857 | etot = -14.3469244185674 +653000 ekin = 0.159334925371286 | erot = 0.796259731165919 | epot = -15.3025190752062 | etot = -14.346924418669 +654000 ekin = 0.162172962529657 | erot = 0.801215294900084 | epot = -15.310312676104 | etot = -14.3469244186742 +655000 ekin = 0.164497935242302 | erot = 0.796493332859029 | epot = -15.307915686682 | etot = -14.3469244185807 +656000 ekin = 0.166386096433767 | erot = 0.783458518414518 | epot = -15.296769033249 | etot = -14.3469244184007 +657000 ekin = 0.1681769766653 | erot = 0.764569346157965 | epot = -15.2796707409834 | etot = -14.3469244181601 +658000 ekin = 0.170397700322513 | erot = 0.743051508353005 | epot = -15.2603736265704 | etot = -14.3469244178949 +659000 ekin = 0.173648581467856 | erot = 0.722450537877814 | epot = -15.2430235369917 | etot = -14.346924417646 +660000 ekin = 0.178468962994619 | erot = 0.706129018055546 | epot = -15.2315223985027 | etot = -14.3469244174525 +661000 ekin = 0.185208595894302 | erot = 0.696788051168258 | epot = -15.2289210644072 | etot = -14.3469244173447 +662000 ekin = 0.193930727236394 | erot = 0.696091854235461 | epot = -15.2369469988104 | etot = -14.3469244173386 +663000 ekin = 0.204367218062369 | erot = 0.704456694553216 | epot = -15.2557483300494 | etot = -14.3469244174338 +664000 ekin = 0.215934533017542 | erot = 0.721034254283449 | epot = -15.2838932049149 | etot = -14.3469244176139 +665000 ekin = 0.227805649874458 | erot = 0.743882643466121 | epot = -15.318612711191 | etot = -14.3469244178504 +666000 ekin = 0.239021090392118 | erot = 0.770285105399344 | epot = -15.3562306139004 | etot = -14.346924418109 +667000 ekin = 0.248615764521115 | erot = 0.797154715970442 | epot = -15.3926948988463 | etot = -14.3469244183547 +668000 ekin = 0.255738339020926 | erot = 0.821456607847884 | epot = -15.4241193654264 | etot = -14.3469244185576 +669000 ekin = 0.259745215408427 | erot = 0.840586308609815 | epot = -15.447255942714 | etot = -14.3469244186958 +670000 ekin = 0.260259302337635 | erot = 0.852659232368036 | epot = -15.4598429534631 | etot = -14.3469244187575 +671000 ekin = 0.257191822328478 | erot = 0.856686671564517 | epot = -15.4608029126335 | etot = -14.3469244187405 +672000 ekin = 0.250731480159402 | erot = 0.852633025587125 | epot = -15.4502889243975 | etot = -14.346924418651 +673000 ekin = 0.241308706186128 | erot = 0.841364409286164 | epot = -15.4295975339742 | etot = -14.3469244185019 +674000 ekin = 0.229543611738758 | erot = 0.824508930384822 | epot = -15.4009769604338 | etot = -14.3469244183102 +675000 ekin = 0.216185513899058 | erot = 0.804253915991525 | epot = -15.3673638479857 | etot = -14.3469244180951 +676000 ekin = 0.202050261765446 | erot = 0.783106159682827 | epot = -15.3320808393249 | etot = -14.3469244178766 +677000 ekin = 0.187959826626026 | erot = 0.76363918960511 | epot = -15.2985234339046 | etot = -14.3469244176734 +678000 ekin = 0.174687148744993 | erot = 0.748247995840061 | epot = -15.2698595620875 | etot = -14.3469244175024 +679000 ekin = 0.162908254718581 | erot = 0.738927758155569 | epot = -15.2487604302516 | etot = -14.3469244173775 +680000 ekin = 0.153163158992988 | erot = 0.737089661686317 | epot = -15.2371772379882 | etot = -14.3469244173089 +681000 ekin = 0.145826889925222 | erot = 0.743424202371608 | epot = -15.2361755095997 | etot = -14.3469244173029 +682000 ekin = 0.141091911903503 | erot = 0.75782035231437 | epot = -15.2458366815787 | etot = -14.3469244173608 +683000 ekin = 0.138963021526455 | erot = 0.779347127905732 | epot = -15.2652345669116 | etot = -14.3469244174794 +684000 ekin = 0.13926530440808 | erot = 0.806301861648366 | epot = -15.2924915837067 | etot = -14.3469244176502 +685000 ekin = 0.141664887378103 | erot = 0.836326236572535 | epot = -15.3249155418104 | etot = -14.3469244178598 +686000 ekin = 0.145701095537697 | erot = 0.866586556545994 | epot = -15.3592120701744 | etot = -14.3469244180907 +687000 ekin = 0.150827461933949 | erot = 0.89400887096342 | epot = -15.3917607512201 | etot = -14.3469244183227 +688000 ekin = 0.156458162522085 | erot = 0.915553022688591 | epot = -15.4189356037449 | etot = -14.3469244185342 +689000 ekin = 0.162016129506755 | erot = 0.928503440880124 | epot = -15.4374439890913 | etot = -14.3469244187044 +690000 ekin = 0.16697937637012 | erot = 0.930749722782556 | epot = -15.444653517968 | etot = -14.3469244188153 +691000 ekin = 0.170922676964004 | erot = 0.921027745428152 | epot = -15.4388748412454 | etot = -14.3469244188533 +692000 ekin = 0.173552197867107 | erot = 0.899092830135929 | epot = -15.4195694468145 | etot = -14.3469244188115 +693000 ekin = 0.174730601616043 | erot = 0.865800562219483 | epot = -15.387455582526 | etot = -14.3469244186905 +694000 ekin = 0.174489559372878 | erot = 0.823078208208236 | epot = -15.3444921860804 | etot = -14.3469244184993 +695000 ekin = 0.173026105377899 | erot = 0.773780052437566 | epot = -15.2937305760711 | etot = -14.3469244182556 +696000 ekin = 0.170679676081959 | erot = 0.721432826044317 | epot = -15.2390369201101 | etot = -14.3469244179838 +697000 ekin = 0.167888643038366 | erot = 0.669891549652951 | epot = -15.1847046104047 | etot = -14.3469244177134 +698000 ekin = 0.165128699997883 | erot = 0.622939720081442 | epot = -15.1349928375544 | etot = -14.3469244174751 +699000 ekin = 0.162839911123094 | erot = 0.583878629203271 | epot = -15.0936429576241 | etot = -14.3469244172977 +700000 ekin = 0.161353350471128 | erot = 0.555156579138447 | epot = -15.0634343468127 | etot = -14.3469244172031 +701000 ekin = 0.160830680443316 | erot = 0.538088170968546 | epot = -15.045843268615 | etot = -14.3469244172031 +702000 ekin = 0.16122959935341 | erot = 0.532705689091945 | epot = -15.0408597057425 | etot = -14.3469244172972 +703000 ekin = 0.162304356522567 | erot = 0.537768810398441 | epot = -15.0469975843926 | etot = -14.3469244174716 +704000 ekin = 0.163643945814465 | erot = 0.550936717334579 | epot = -15.0615050808505 | etot = -14.3469244177015 +705000 ekin = 0.164742579927312 | erot = 0.569081218724914 | epot = -15.0807482166067 | etot = -14.3469244179545 +706000 ekin = 0.165089709512598 | erot = 0.588695429689773 | epot = -15.1007095573986 | etot = -14.3469244181962 +707000 ekin = 0.164262290472804 | erot = 0.606335546054874 | epot = -15.117522254923 | etot = -14.3469244183953 +708000 ekin = 0.162001599082569 | erot = 0.619028091797371 | epot = -15.1279541094087 | etot = -14.3469244185288 +709000 ekin = 0.158260767692207 | erot = 0.624583831396829 | epot = -15.1297690176739 | etot = -14.3469244185848 +710000 ekin = 0.153216153374302 | erot = 0.621780461064769 | epot = -15.1219210330024 | etot = -14.3469244185633 +711000 ekin = 0.147243561613078 | erot = 0.610403610246577 | epot = -15.1045715903336 | etot = -14.3469244184739 +712000 ekin = 0.140867020737005 | erot = 0.591162094046459 | epot = -15.0789535331166 | etot = -14.3469244183332 +713000 ekin = 0.134691691801324 | erot = 0.565512112747987 | epot = -15.04712822271 | etot = -14.3469244181606 +714000 ekin = 0.129333141938361 | erot = 0.53543271867602 | epot = -15.0116902785899 | etot = -14.3469244179755 +715000 ekin = 0.125353178840391 | erot = 0.503191834213715 | epot = -14.9754694308489 | etot = -14.3469244177948 +716000 ekin = 0.123208913686347 | erot = 0.471131894054266 | epot = -14.9412652253719 | etot = -14.3469244176313 +717000 ekin = 0.12321792490536 | erot = 0.441491396842083 | epot = -14.9116337392421 | etot = -14.3469244174947 +718000 ekin = 0.12553923918868 | erot = 0.416267194239035 | epot = -14.8887308508185 | etot = -14.3469244173907 +719000 ekin = 0.130167763172526 | erot = 0.397114467378016 | epot = -14.8742066478738 | etot = -14.3469244173233 +720000 ekin = 0.136938829438342 | erot = 0.385277586751139 | epot = -14.8691408334831 | etot = -14.3469244172936 +721000 ekin = 0.145539481867243 | erot = 0.381544797495492 | epot = -14.8740086966654 | etot = -14.3469244173027 +722000 ekin = 0.155523773927833 | erot = 0.386221784741796 | epot = -14.8886699760194 | etot = -14.3469244173498 +723000 ekin = 0.166330473601973 | erot = 0.399122490500766 | epot = -14.9123773815361 | etot = -14.3469244174334 +724000 ekin = 0.177302980670775 | erot = 0.419579073647957 | epot = -14.9438064718689 | etot = -14.3469244175502 +725000 ekin = 0.187712763031958 | erot = 0.446475746038848 | epot = -14.9811129267653 | etot = -14.3469244176945 +726000 ekin = 0.196788894655464 | erot = 0.478312491517103 | epot = -15.0220258040307 | etot = -14.3469244178581 +727000 ekin = 0.203756848891099 | erot = 0.513303470558231 | epot = -15.0639847374785 | etot = -14.3469244180292 +728000 ekin = 0.207888979772546 | erot = 0.54951056599138 | epot = -15.1043239639573 | etot = -14.3469244181933 +729000 ekin = 0.20856665314783 | erot = 0.585005172402402 | epot = -15.1404962438846 | etot = -14.3469244183344 +730000 ekin = 0.205349835162783 | erot = 0.618042497992252 | epot = -15.1703167515921 | etot = -14.346924418437 +731000 ekin = 0.198045061958939 | erot = 0.647225312189062 | epot = -15.1921947926371 | etot = -14.3469244184891 +732000 ekin = 0.186758945014781 | erot = 0.671631730438356 | epot = -15.2053150939374 | etot = -14.3469244184843 +733000 ekin = 0.171923813346174 | erot = 0.69088646192126 | epot = -15.2097346936906 | etot = -14.3469244184231 +734000 ekin = 0.154285974385563 | erot = 0.705166137262778 | epot = -15.2063765299614 | etot = -14.3469244183131 +735000 ekin = 0.134854720816026 | erot = 0.715142913993017 | epot = -15.1969220529756 | etot = -14.3469244181666 +736000 ekin = 0.114819026962804 | erot = 0.72188134492172 | epot = -15.1836247898836 | etot = -14.3469244179991 +737000 ekin = 0.0954455467348535 | erot = 0.726707986998891 | epot = -15.1690779515602 | etot = -14.3469244178265 +738000 ekin = 0.0779737620582098 | erot = 0.731071415173438 | epot = -15.1559695948953 | etot = -14.3469244176636 +739000 ekin = 0.0635218194564215 | erot = 0.736405153008434 | epot = -15.1468513899879 | etot = -14.3469244175231 +740000 ekin = 0.0530115575422652 | erot = 0.744001234799586 | epot = -15.1439372097565 | etot = -14.3469244174147 +741000 ekin = 0.0471159530007772 | erot = 0.754899869513469 | epot = -15.1489402398601 | etot = -14.3469244173458 +742000 ekin = 0.0462284779373085 | erot = 0.769800855099638 | epot = -15.1629537503575 | etot = -14.3469244173206 +743000 ekin = 0.050452130275351 | erot = 0.78900324579233 | epot = -15.186379793408 | etot = -14.3469244173403 +744000 ekin = 0.0596055877749255 | erot = 0.812379363953408 | epot = -15.2189093691311 | etot = -14.3469244174028 +745000 ekin = 0.0732441351751848 | erot = 0.839386602899317 | epot = -15.2595551555774 | etot = -14.3469244175029 +746000 ekin = 0.0906931003796767 | erot = 0.869115974386557 | epot = -15.3067334923992 | etot = -14.346924417633 +747000 ekin = 0.111091383695385 | erot = 0.900371380656571 | epot = -15.3583871821356 | etot = -14.3469244177837 +748000 ekin = 0.133442483307536 | erot = 0.931769717473884 | epot = -15.4121366187261 | etot = -14.3469244179447 +749000 ekin = 0.156670445870338 | erot = 0.961850214775948 | epot = -15.465445078752 | etot = -14.3469244181057 +750000 ekin = 0.179678432559226 | erot = 0.989182079581316 | epot = -15.5157849303973 | etot = -14.3469244182568 +751000 ekin = 0.201407869410415 | erot = 1.01246186238938 | epot = -15.560794150189 | etot = -14.3469244183892 +752000 ekin = 0.220896116992741 | erot = 1.03059489486331 | epot = -15.5984154303518 | etot = -14.3469244184957 +753000 ekin = 0.237330033672346 | erot = 1.04275755405281 | epot = -15.6270120062952 | etot = -14.34692441857 +754000 ekin = 0.250091813121631 | erot = 1.04843839000007 | epot = -15.6454546217304 | etot = -14.3469244186087 +755000 ekin = 0.258792512709523 | erot = 1.04745640947129 | epot = -15.6531733407913 | etot = -14.3469244186105 +756000 ekin = 0.263288451672878 | erot = 1.03995477192511 | epot = -15.6501676421757 | etot = -14.3469244185777 +757000 ekin = 0.263676771558886 | erot = 1.02636882625149 | epot = -15.6369700163255 | etot = -14.3469244185151 +758000 ekin = 0.260269112540314 | erot = 1.00736953434163 | epot = -15.6145630653125 | etot = -14.3469244184306 +759000 ekin = 0.253546114917806 | erot = 0.983786889709808 | epot = -15.5842574229611 | etot = -14.3469244183335 +760000 ekin = 0.244099277130563 | erot = 0.956522062483283 | epot = -15.5475457578478 | etot = -14.346924418234 +761000 ekin = 0.232569363617332 | erot = 0.926460228932277 | epot = -15.50595401069 | etot = -14.3469244181404 +762000 ekin = 0.219591140874661 | erot = 0.894396986477817 | epot = -15.4609125454113 | etot = -14.3469244180588 +763000 ekin = 0.205752496052991 | erot = 0.860989233740846 | epot = -15.4136661477859 | etot = -14.3469244179921 +764000 ekin = 0.191572474580307 | erot = 0.826736733677522 | epot = -15.3652336261974 | etot = -14.3469244179396 +765000 ekin = 0.177498476040638 | erot = 0.791994441529819 | epot = -15.3164173354686 | etot = -14.3469244178981 +766000 ekin = 0.163918887369071 | erot = 0.757009603869283 | epot = -15.2678529091012 | etot = -14.3469244178629 +767000 ekin = 0.151184677466305 | erot = 0.72197301997275 | epot = -15.2200821152679 | etot = -14.3469244178289 +768000 ekin = 0.13963236378587 | erot = 0.687071627984017 | epot = -15.173628409562 | etot = -14.3469244177921 +769000 ekin = 0.129601288106185 | erot = 0.652530068164932 | epot = -15.1290557740221 | etot = -14.346924417751 +770000 ekin = 0.121439977378167 | erot = 0.618631856867866 | epot = -15.086996251952 | etot = -14.346924417706 +771000 ekin = 0.115499009132781 | erot = 0.585715594426485 | epot = -15.0481390212196 | etot = -14.3469244176604 +772000 ekin = 0.112110693782514 | erot = 0.554147219103747 | epot = -15.0131823305054 | etot = -14.3469244176192 +773000 ekin = 0.111558514944209 | erot = 0.524274533358875 | epot = -14.9827574658912 | etot = -14.3469244175881 +774000 ekin = 0.114041218158289 | erot = 0.496373935952158 | epot = -14.9573395716832 | etot = -14.3469244175728 +775000 ekin = 0.119637426597069 | erot = 0.47060065669419 | epot = -14.9371625008686 | etot = -14.3469244175773 +776000 ekin = 0.128276574315666 | erot = 0.44695252472817 | epot = -14.9221535166475 | etot = -14.3469244176037 +777000 ekin = 0.139720865817827 | erot = 0.425253847907694 | epot = -14.911899131377 | etot = -14.3469244176515 +778000 ekin = 0.153561188522285 | erot = 0.405161486229918 | epot = -14.9056470924703 | etot = -14.3469244177181 +779000 ekin = 0.16922788464685 | erot = 0.386191200026805 | epot = -14.9023435024727 | etot = -14.346924417799 +780000 ekin = 0.18601553525333 | erot = 0.367760168468382 | epot = -14.90070012161 | etot = -14.3469244178883 +781000 ekin = 0.203119770349708 | erot = 0.349241656272557 | epot = -14.8992858446014 | etot = -14.3469244179791 +782000 ekin = 0.219683612917839 | erot = 0.330029377467249 | epot = -14.8966374084486 | etot = -14.3469244180635 +783000 ekin = 0.234850658809356 | erot = 0.309610451337438 | epot = -14.8913855282799 | etot = -14.3469244181331 +784000 ekin = 0.247822012632452 | erot = 0.287645259616445 | epot = -14.8823916904282 | etot = -14.3469244181793 +785000 ekin = 0.257913069558927 | erot = 0.264049395707721 | epot = -14.8688868834609 | etot = -14.3469244181943 +786000 ekin = 0.264605142959809 | erot = 0.239068302664265 | epot = -14.850597863796 | etot = -14.3469244181719 +787000 ekin = 0.267586197449634 | erot = 0.213331398542181 | epot = -14.8278420141015 | etot = -14.3469244181097 +788000 ekin = 0.266775241960512 | erot = 0.187871758106764 | epot = -14.801571418076 | etot = -14.3469244180087 +789000 ekin = 0.262326601265672 | erot = 0.164100792102018 | epot = -14.7733518112427 | etot = -14.346924417875 +790000 ekin = 0.254613070149656 | erot = 0.14373411604303 | epot = -14.7452716039107 | etot = -14.346924417718 +791000 ekin = 0.244190141579256 | erot = 0.128672892303688 | epot = -14.7197874514341 | etot = -14.3469244175511 +792000 ekin = 0.231746238606832 | erot = 0.120852046569167 | epot = -14.6995227025644 | etot = -14.3469244173884 +793000 ekin = 0.218045545635751 | erot = 0.122071295331125 | epot = -14.6870412582109 | etot = -14.346924417244 +794000 ekin = 0.203870412008416 | erot = 0.133826432981686 | epot = -14.684621262121 | etot = -14.3469244171309 +795000 ekin = 0.189969541440859 | erot = 0.157157373980245 | epot = -14.6940513324805 | etot = -14.3469244170594 +796000 ekin = 0.177016624486106 | erot = 0.192527034885967 | epot = -14.7164680764083 | etot = -14.3469244170362 +797000 ekin = 0.165582054333563 | erot = 0.239742131891589 | epot = -14.752248603289 | etot = -14.3469244170638 +798000 ekin = 0.156118121842221 | erot = 0.297923703585295 | epot = -14.8009662425681 | etot = -14.3469244171406 +799000 ekin = 0.148955779724113 | erot = 0.365531458760176 | epot = -14.8614116557459 | etot = -14.3469244172616 +800000 ekin = 0.144308947468268 | erot = 0.440441513554571 | epot = -14.931674878441 | etot = -14.3469244174181 +801000 ekin = 0.14228090067222 | erot = 0.520071677693451 | epot = -15.0092769959656 | etot = -14.3469244176 +802000 ekin = 0.14286733548288 | erot = 0.60154291607393 | epot = -15.0913346693529 | etot = -14.3469244177961 +803000 ekin = 0.145953000624377 | erot = 0.681861473276859 | epot = -15.174738891897 | etot = -14.3469244179957 +804000 ekin = 0.151303484841902 | erot = 0.758105051402647 | epot = -15.2563329544333 | etot = -14.3469244181888 +805000 ekin = 0.158559634726283 | erot = 0.827599027964178 | epot = -15.3330830810558 | etot = -14.3469244183653 +806000 ekin = 0.167246467077863 | erot = 0.888073783560231 | epot = -15.4022446691531 | etot = -14.346924418515 +807000 ekin = 0.176808126028635 | erot = 0.937798929567151 | epot = -15.4615314742224 | etot = -14.3469244186266 +808000 ekin = 0.18667365783463 | erot = 0.975691626465086 | epot = -15.5092897029883 | etot = -14.3469244186886 +809000 ekin = 0.196346614165913 | erot = 1.00139325743671 | epot = -15.5446642902943 | etot = -14.3469244186917 +810000 ekin = 0.205499536974141 | erot = 1.01530355559209 | epot = -15.5677275111975 | etot = -14.3469244186313 +811000 ekin = 0.214048069693262 | erot = 1.018558211804 | epot = -15.5795307000075 | etot = -14.3469244185102 +812000 ekin = 0.222182315873187 | erot = 1.01293901431854 | epot = -15.5820457485314 | etot = -14.3469244183396 +813000 ekin = 0.230344200544073 | erot = 1.00071563098744 | epot = -15.5779842496695 | etot = -14.346924418138 +814000 ekin = 0.239154206070235 | erot = 0.984432173684793 | epot = -15.5705107976833 | etot = -14.3469244179283 +815000 ekin = 0.24930317236401 | erot = 0.966664216611772 | epot = -15.56289180671 | etot = -14.3469244177342 +816000 ekin = 0.261431071644829 | erot = 0.949778186001876 | epot = -15.5581336752235 | etot = -14.3469244175767 +817000 ekin = 0.276014253253688 | erot = 0.935723309533442 | epot = -15.5586619802589 | etot = -14.3469244174718 +818000 ekin = 0.293277598954527 | erot = 0.925878346687571 | epot = -15.5660803630703 | etot = -14.3469244174282 +819000 ekin = 0.313141156137797 | erot = 0.920964715408395 | epot = -15.5810302889946 | etot = -14.3469244174484 +820000 ekin = 0.335204352925678 | erot = 0.921027769683373 | epot = -15.6031565401372 | etot = -14.3469244175282 +821000 ekin = 0.358765932020278 | erot = 0.925480729421103 | epot = -15.6311710790994 | etot = -14.346924417658 +822000 ekin = 0.382874407041524 | erot = 0.933201323496296 | epot = -15.6630001483622 | etot = -14.3469244178243 +823000 ekin = 0.406401815731321 | erot = 0.94266878033643 | epot = -15.6959950140791 | etot = -14.3469244180114 +824000 ekin = 0.428132429575326 | erot = 0.952127409290229 | epot = -15.7271842570672 | etot = -14.3469244182016 +825000 ekin = 0.446857633981215 | erot = 0.959762067751056 | epot = -15.7535441201106 | etot = -14.3469244183784 +826000 ekin = 0.461468340253449 | erot = 0.963870272463649 | epot = -15.7722630312437 | etot = -14.3469244185266 +827000 ekin = 0.471037049340491 | erot = 0.963015974595543 | epot = -15.7809774425707 | etot = -14.3469244186346 +828000 ekin = 0.474883075120497 | erot = 0.956151569479007 | epot = -15.7779590632937 | etot = -14.3469244186942 +829000 ekin = 0.472616387903068 | erot = 0.942697831963681 | epot = -15.762238638569 | etot = -14.3469244187023 +830000 ekin = 0.46415787340547 | erot = 0.922576014067229 | epot = -15.7336583061327 | etot = -14.34692441866 +831000 ekin = 0.449736228982815 | erot = 0.89619172191517 | epot = -15.6928523694711 | etot = -14.3469244185732 +832000 ekin = 0.429863901810941 | erot = 0.864375519009619 | epot = -15.6411638392706 | etot = -14.34692441845 +833000 ekin = 0.405296118647533 | erot = 0.828289573293397 | epot = -15.5805101102424 | etot = -14.3469244183014 +834000 ekin = 0.376977990590997 | erot = 0.789312416551643 | epot = -15.5132148252816 | etot = -14.346924418139 +835000 ekin = 0.345984887194863 | erot = 0.748914777292065 | epot = -15.4418240824614 | etot = -14.3469244179744 +836000 ekin = 0.313460895834822 | erot = 0.708538672232325 | epot = -15.3689239858854 | etot = -14.3469244178182 +837000 ekin = 0.280559429911525 | erot = 0.669489976741261 | epot = -15.296973824332 | etot = -14.3469244176792 +838000 ekin = 0.248389141587491 | erot = 0.632852102662445 | epot = -15.2281656618139 | etot = -14.3469244175639 +839000 ekin = 0.217967391249319 | erot = 0.599425655492016 | epot = -15.1643174642183 | etot = -14.3469244174769 +840000 ekin = 0.190182705874451 | erot = 0.56969629762441 | epot = -15.106803420919 | etot = -14.3469244174202 +841000 ekin = 0.16576693479183 | erot = 0.543830613601482 | epot = -15.0565219657864 | etot = -14.3469244173931 +842000 ekin = 0.145277164928999 | erot = 0.521697568036222 | epot = -15.0138991503588 | etot = -14.3469244173936 +843000 ekin = 0.129086872446675 | erot = 0.502911180653994 | epot = -14.9789224705185 | etot = -14.3469244174178 +844000 ekin = 0.117385273661722 | erot = 0.486888402209495 | epot = -14.9511980933324 | etot = -14.3469244174612 +845000 ekin = 0.110183439501022 | erot = 0.472915046832748 | epot = -14.9300229038526 | etot = -14.3469244175188 +846000 ekin = 0.107325525832494 | erot = 0.460212285267322 | epot = -14.9144622286858 | etot = -14.3469244175859 +847000 ekin = 0.108503522616693 | erot = 0.44799689464815 | epot = -14.9034248349232 | etot = -14.3469244176583 +848000 ekin = 0.11327427852727 | erot = 0.435530330926368 | epot = -14.8957290271862 | etot = -14.3469244177325 +849000 ekin = 0.121078172565297 | erot = 0.422154596282692 | epot = -14.8901571866539 | etot = -14.3469244178059 +850000 ekin = 0.131259524599126 | erot = 0.407316283635915 | epot = -14.8855002261111 | etot = -14.346924417876 +851000 ekin = 0.143089412424528 | erot = 0.390583202754305 | epot = -14.8805970331192 | etot = -14.3469244179404 +852000 ekin = 0.155791736775077 | erot = 0.371659611307613 | epot = -14.8743757660788 | etot = -14.3469244179961 +853000 ekin = 0.168573012851102 | erot = 0.35040554573109 | epot = -14.8659029766217 | etot = -14.3469244180395 +854000 ekin = 0.180655548310883 | erot = 0.326862991642699 | epot = -14.8544429580199 | etot = -14.3469244180663 +855000 ekin = 0.191312673963391 | erot = 0.30129620771599 | epot = -14.8395332997476 | etot = -14.3469244180682 +856000 ekin = 0.199903875719613 | erot = 0.274225840020294 | epot = -14.8210541337921 | etot = -14.3469244180522 +857000 ekin = 0.205907122577585 | erot = 0.246396223385122 | epot = -14.7992277639726 | etot = -14.3469244180098 +858000 ekin = 0.208945879780777 | erot = 0.21882202376543 | epot = -14.774692321488 | etot = -14.3469244179417 +859000 ekin = 0.208808615978003 | erot = 0.192768890951322 | epot = -14.7485019247797 | etot = -14.3469244178503 +860000 ekin = 0.205459256091765 | erot = 0.169700804299159 | epot = -14.7220844781317 | etot = -14.3469244177408 +861000 ekin = 0.199037966004741 | erot = 0.151200179413923 | epot = -14.6971625630385 | etot = -14.3469244176199 +862000 ekin = 0.189852571678787 | erot = 0.138867427323704 | epot = -14.6756444164982 | etot = -14.3469244174957 +863000 ekin = 0.178361652810534 | erot = 0.134209498887476 | epot = -14.6594955690756 | etot = -14.3469244173776 +864000 ekin = 0.165150722303586 | erot = 0.13852759605887 | epot = -14.6506027356357 | etot = -14.3469244172733 +865000 ekin = 0.150902844908785 | erot = 0.152813009602531 | epot = -14.6506402717014 | etot = -14.3469244171901 +866000 ekin = 0.136364683756791 | erot = 0.177657839038733 | epot = -14.6609469399302 | etot = -14.3469244171347 +867000 ekin = 0.122308560912563 | erot = 0.213185194012294 | epot = -14.6824181720372 | etot = -14.3469244171123 +868000 ekin = 0.109490979839125 | erot = 0.25900211825048 | epot = -14.7154175152165 | etot = -14.3469244171269 +869000 ekin = 0.0986083993034597 | erot = 0.314168929020822 | epot = -14.7597017455107 | etot = -14.3469244171864 +870000 ekin = 0.0902519251102001 | erot = 0.377176387641714 | epot = -14.8143527300355 | etot = -14.3469244172836 +871000 ekin = 0.0848637274634345 | erot = 0.44604203711622 | epot = -14.8778301819989 | etot = -14.3469244174192 +872000 ekin = 0.0826993889802667 | erot = 0.518370309657453 | epot = -14.9479941162258 | etot = -14.3469244175881 +873000 ekin = 0.0838013373160132 | erot = 0.59146462565926 | epot = -15.0221903807564 | etot = -14.3469244177811 +874000 ekin = 0.0879885933097422 | erot = 0.662479553007298 | epot = -15.0973925643042 | etot = -14.3469244179871 +875000 ekin = 0.0948671330100985 | erot = 0.72860298395966 | epot = -15.17039453516 | etot = -14.3469244181902 +876000 ekin = 0.103863006586598 | erot = 0.787255626563149 | epot = -15.2380430515244 | etot = -14.3469244183747 +877000 ekin = 0.114277154747899 | erot = 0.836289682219374 | epot = -15.2974912554911 | etot = -14.3469244185239 +878000 ekin = 0.125357073498665 | erot = 0.874165027526271 | epot = -15.3464465196491 | etot = -14.3469244186242 +879000 ekin = 0.136376855759246 | erot = 0.900080713980534 | epot = -15.3833819884057 | etot = -14.3469244186659 +880000 ekin = 0.146714649251828 | erot = 0.914042863001892 | epot = -15.407681930899 | etot = -14.3469244186453 +881000 ekin = 0.155916148535748 | erot = 0.916857154098281 | epot = -15.419697721199 | etot = -14.3469244185649 +882000 ekin = 0.163734882124356 | erot = 0.910044327585382 | epot = -15.4207036281436 | etot = -14.3469244184339 +883000 ekin = 0.170144434564152 | erot = 0.895688663881957 | epot = -15.412757516712 | etot = -14.3469244182659 +884000 ekin = 0.175323147917264 | erot = 0.876239596154307 | epot = -15.3984871621496 | etot = -14.346924418078 +885000 ekin = 0.179616632179161 | erot = 0.85429271228794 | epot = -15.3808337623542 | etot = -14.3469244178871 +886000 ekin = 0.183486243954909 | erot = 0.832376759512645 | epot = -15.3627874211762 | etot = -14.3469244177087 +887000 ekin = 0.187452113351345 | erot = 0.812768184531718 | epot = -15.3471447154387 | etot = -14.3469244175556 +888000 ekin = 0.192037796120402 | erot = 0.797346350605382 | epot = -15.3363085641626 | etot = -14.3469244174368 +889000 ekin = 0.197721215038069 | erot = 0.787493786695746 | epot = -15.3321394190924 | etot = -14.3469244173586 +890000 ekin = 0.204894226905892 | erot = 0.784039092719452 | epot = -15.3358577369492 | etot = -14.3469244173238 +891000 ekin = 0.213831525602367 | erot = 0.787236656123296 | epot = -15.347992599059 | etot = -14.3469244173334 +892000 ekin = 0.224668828885066 | erot = 0.796777024067898 | epot = -15.3683702703385 | etot = -14.3469244173855 +893000 ekin = 0.237390225950616 | erot = 0.811823621368931 | epot = -15.3961382647964 | etot = -14.3469244174769 +894000 ekin = 0.251824855453485 | erot = 0.831074136905092 | epot = -15.4298234099603 | etot = -14.3469244176018 +895000 ekin = 0.267653390239274 | erot = 0.8528469865066 | epot = -15.4674247944981 | etot = -14.3469244177523 +896000 ekin = 0.28442483376818 | erot = 0.875193748313336 | epot = -15.5065429999994 | etot = -14.3469244179179 +897000 ekin = 0.301583694537518 | erot = 0.896036760563135 | epot = -15.5445448731872 | etot = -14.3469244180866 +898000 ekin = 0.318506647615194 | erot = 0.913327187771796 | epot = -15.5787582536315 | etot = -14.3469244182445 +899000 ekin = 0.334546436485543 | erot = 0.925213552906286 | epot = -15.60668440777 | etot = -14.3469244183781 +900000 ekin = 0.349079311326854 | erot = 0.930205463090445 | epot = -15.6262091928927 | etot = -14.3469244184754 +901000 ekin = 0.361551164879841 | erot = 0.927313882611602 | epot = -15.6357894660185 | etot = -14.346924418527 +902000 ekin = 0.371517138118789 | erot = 0.916149469899019 | epot = -15.6345910265465 | etot = -14.3469244185287 +903000 ekin = 0.378670081874617 | erot = 0.896964901233151 | epot = -15.6225594015884 | etot = -14.3469244184806 +904000 ekin = 0.382854832791911 | erot = 0.870635063948113 | epot = -15.6004143151282 | etot = -14.3469244183882 +905000 ekin = 0.38406742680612 | erot = 0.838578536692195 | epot = -15.5695703817589 | etot = -14.3469244182606 +906000 ekin = 0.382440569004993 | erot = 0.802632321407573 | epot = -15.5319973085221 | etot = -14.3469244181095 +907000 ekin = 0.378218365315813 | erot = 0.764897193569116 | epot = -15.4900399768328 | etot = -14.3469244179478 +908000 ekin = 0.371724182961429 | erot = 0.727572322182832 | epot = -15.4462209229321 | etot = -14.3469244177879 +909000 ekin = 0.36332554189499 | erot = 0.692795411099659 | epot = -15.4030453706357 | etot = -14.3469244176411 +910000 ekin = 0.353399413303638 | erot = 0.662499995260872 | epot = -15.3628238260813 | etot = -14.3469244175167 +911000 ekin = 0.342300600261004 | erot = 0.638296503143274 | epot = -15.327521520827 | etot = -14.3469244174227 +912000 ekin = 0.330335343000366 | erot = 0.621379771237002 | epot = -15.2986395316012 | etot = -14.3469244173638 +913000 ekin = 0.317742100092436 | erot = 0.612463655532824 | epot = -15.2771301729685 | etot = -14.3469244173432 +914000 ekin = 0.304681542187779 | erot = 0.61174319921074 | epot = -15.2633491587599 | etot = -14.3469244173613 +915000 ekin = 0.291237845380308 | erot = 0.61888575223791 | epot = -15.2570480150339 | etot = -14.3469244174157 +916000 ekin = 0.277432884884209 | erot = 0.633053308029036 | epot = -15.2574106104141 | etot = -14.3469244175008 +917000 ekin = 0.263253367209072 | erot = 0.652957839817673 | epot = -15.2631356246354 | etot = -14.3469244176087 +918000 ekin = 0.248688007446558 | erot = 0.676948700192323 | epot = -15.2725611253677 | etot = -14.3469244177288 +919000 ekin = 0.233767897973938 | erot = 0.703126277191609 | epot = -15.2838185930161 | etot = -14.3469244178506 +920000 ekin = 0.218599508854542 | erot = 0.729470519200392 | epot = -15.2949944460192 | etot = -14.3469244179643 +921000 ekin = 0.203378423348253 | erot = 0.753969210800765 | epot = -15.3042720522129 | etot = -14.3469244180639 +922000 ekin = 0.188375044687971 | erot = 0.774731562391113 | epot = -15.3100310252259 | etot = -14.3469244181468 +923000 ekin = 0.173891723886951 | erot = 0.790078636442331 | epot = -15.3108947785429 | etot = -14.3469244182136 +924000 ekin = 0.160201895194957 | erot = 0.798611358084387 | epot = -15.3057376715448 | etot = -14.3469244182655 +925000 ekin = 0.147491088837554 | erot = 0.799264912876707 | epot = -15.2936804200164 | etot = -14.3469244183022 +926000 ekin = 0.13582191630534 | erot = 0.791360666718356 | epot = -15.2741070013438 | etot = -14.3469244183201 +927000 ekin = 0.125137918639074 | erot = 0.774661533223745 | epot = -15.2467238701757 | etot = -14.3469244183129 +928000 ekin = 0.115307028015803 | erot = 0.749426327711238 | epot = -15.2116577739997 | etot = -14.3469244182727 +929000 ekin = 0.106190683788259 | erot = 0.716448542763948 | epot = -15.1695636447462 | etot = -14.346924418194 +930000 ekin = 0.0977159832159287 | erot = 0.67706066386568 | epot = -15.1217010651573 | etot = -14.3469244180757 +931000 ekin = 0.0899287820614244 | erot = 0.633089079100444 | epot = -15.0699422790848 | etot = -14.3469244179229 +932000 ekin = 0.0830138011217139 | erot = 0.586755047481528 | epot = -15.016693266349 | etot = -14.3469244177458 +933000 ekin = 0.077278911252125 | erot = 0.540529384574415 | epot = -14.9647327133852 | etot = -14.3469244175587 +934000 ekin = 0.0731101952481322 | erot = 0.496957686919143 | epot = -14.9169922995449 | etot = -14.3469244173776 +935000 ekin = 0.0709095795775377 | erot = 0.458476473005776 | epot = -14.8763104698014 | etot = -14.3469244172181 +936000 ekin = 0.0710277249787045 | erot = 0.427238880353455 | epot = -14.8451910224257 | etot = -14.3469244170936 +937000 ekin = 0.0737028898058776 | erot = 0.404963751297985 | epot = -14.8255910581184 | etot = -14.3469244170145 +938000 ekin = 0.0790133241034439 | erot = 0.392816644504657 | epot = -14.8187543855959 | etot = -14.3469244169878 +939000 ekin = 0.0868476155484101 | erot = 0.391327309789832 | epot = -14.8250993423551 | etot = -14.3469244170168 +940000 ekin = 0.09689484025684 | erot = 0.400346070085552 | epot = -14.8441653274437 | etot = -14.3469244171013 +941000 ekin = 0.108654454896333 | erot = 0.419040997169973 | epot = -14.8746198693032 | etot = -14.3469244172369 +942000 ekin = 0.121464465320838 | erot = 0.445937818139594 | epot = -14.9143267008762 | etot = -14.3469244174157 +943000 ekin = 0.134545335778165 | erot = 0.47900406900628 | epot = -14.9604738224107 | etot = -14.3469244176262 +944000 ekin = 0.147056207831978 | erot = 0.515777233488231 | epot = -15.009757859174 | etot = -14.3469244178538 +945000 ekin = 0.158159189538321 | erot = 0.553533057207332 | epot = -15.0586166648273 | etot = -14.3469244180817 +946000 ekin = 0.167086744358844 | erot = 0.589485171764433 | epot = -15.103496334415 | etot = -14.3469244182917 +947000 ekin = 0.173206633702575 | erot = 0.621001554250256 | epot = -15.1411326064192 | etot = -14.3469244184664 +948000 ekin = 0.176078592509623 | erot = 0.645818586414654 | epot = -15.1688215975149 | etot = -14.3469244185907 +949000 ekin = 0.175497112121098 | erot = 0.662230940983211 | epot = -15.1846524717578 | etot = -14.3469244186535 +950000 ekin = 0.171515507972487 | erot = 0.669236092726166 | epot = -15.187676019348 | etot = -14.3469244186493 +951000 ekin = 0.164447934327892 | erot = 0.666616106165342 | epot = -15.1779884590719 | etot = -14.3469244185787 +952000 ekin = 0.154848151254444 | erot = 0.654946073228085 | epot = -15.1567186429311 | etot = -14.3469244184486 +953000 ekin = 0.143466483303036 | erot = 0.635527358250383 | epot = -15.1259182598249 | etot = -14.3469244182715 +954000 ekin = 0.131189168148053 | erot = 0.610253502564255 | epot = -15.0883670887762 | etot = -14.3469244180639 +955000 ekin = 0.118966621336147 | erot = 0.581425662317278 | epot = -15.0473167014979 | etot = -14.3469244178445 +956000 ekin = 0.107738448025082 | erot = 0.551540920308957 | epot = -15.0062037859655 | etot = -14.3469244176314 +957000 ekin = 0.0983629414881208 | erot = 0.523079126185128 | epot = -14.9683664851142 | etot = -14.3469244174409 +958000 ekin = 0.0915573714238379 | erot = 0.498311522630846 | epot = -14.9367933113402 | etot = -14.3469244172855 +959000 ekin = 0.0878530544823209 | erot = 0.479148172370885 | epot = -14.9139256440266 | etot = -14.3469244171734 +960000 ekin = 0.087566696391965 | erot = 0.467033061718506 | epot = -14.9015241752198 | etot = -14.3469244171093 +961000 ekin = 0.0907874101349525 | erot = 0.462887918239316 | epot = -14.9005997454676 | etot = -14.3469244170934 +962000 ekin = 0.0973775005366222 | erot = 0.467099876727775 | epot = -14.9114017943876 | etot = -14.3469244171232 +963000 ekin = 0.106984631238134 | erot = 0.479544852632847 | epot = -14.9334539010656 | etot = -14.3469244171946 +964000 ekin = 0.119063228114022 | erot = 0.499637685322475 | epot = -14.9656253307373 | etot = -14.3469244173008 +965000 ekin = 0.132903707631133 | erot = 0.526401142027707 | epot = -15.0062292670943 | etot = -14.3469244174354 +966000 ekin = 0.147669098228367 | erot = 0.558547890000755 | epot = -15.0531414058189 | etot = -14.3469244175898 +967000 ekin = 0.162439545746567 | erot = 0.59457169653519 | epot = -15.1039356600365 | etot = -14.3469244177547 +968000 ekin = 0.176265662097664 | erot = 0.632845587567764 | epot = -15.1560356675849 | etot = -14.3469244179195 +969000 ekin = 0.18823119653838 | erot = 0.671724777874928 | epot = -15.2068803924862 | etot = -14.3469244180729 +970000 ekin = 0.197523626570079 | erot = 0.709650499289955 | epot = -15.2540985440638 | etot = -14.3469244182037 +971000 ekin = 0.20350786901381 | erot = 0.745247706032867 | epot = -15.2956799933486 | etot = -14.3469244183019 +972000 ekin = 0.205794021325887 | erot = 0.777406308361458 | epot = -15.3301247480479 | etot = -14.3469244183605 +973000 ekin = 0.204286425466626 | erot = 0.805334162796804 | epot = -15.3565450066404 | etot = -14.346924418377 +974000 ekin = 0.19920060719668 | erot = 0.82857254887415 | epot = -15.3746975744253 | etot = -14.3469244183545 +975000 ekin = 0.191038629043796 | erot = 0.846971910052964 | epot = -15.3849349573982 | etot = -14.3469244183014 +976000 ekin = 0.180522245262446 | erot = 0.860635495510327 | epot = -15.3880821590021 | etot = -14.3469244182293 +977000 ekin = 0.168494575891278 | erot = 0.869847459716551 | epot = -15.3852664537581 | etot = -14.3469244181503 +978000 ekin = 0.155810500497615 | erot = 0.875005971773037 | epot = -15.3777408903443 | etot = -14.3469244180737 +979000 ekin = 0.143239391203287 | erot = 0.876578939884027 | epot = -15.366742749092 | etot = -14.3469244180047 +980000 ekin = 0.131399416150537 | erot = 0.875091167087036 | epot = -15.3534150011812 | etot = -14.3469244179436 +981000 ekin = 0.120732274242757 | erot = 0.871140674462453 | epot = -15.3387973665921 | etot = -14.3469244178869 +982000 ekin = 0.11151526215574 | erot = 0.865432633054499 | epot = -15.3238723130393 | etot = -14.3469244178291 +983000 ekin = 0.103898567528536 | erot = 0.858814520156148 | epot = -15.3096375054502 | etot = -14.3469244177655 +984000 ekin = 0.0979521131544105 | erot = 0.85229618704814 | epot = -15.2971727178959 | etot = -14.3469244176933 +985000 ekin = 0.0937078715993115 | erot = 0.847042079560835 | epot = -15.2876743687737 | etot = -14.3469244176136 +986000 ekin = 0.0911881938239474 | erot = 0.844327841294167 | epot = -15.2824404526487 | etot = -14.3469244175306 +987000 ekin = 0.0904159347403335 | erot = 0.845458478628735 | epot = -15.2827988308216 | etot = -14.3469244174525 +988000 ekin = 0.091406498970364 | erot = 0.851649854670717 | epot = -15.2899807710316 | etot = -14.3469244173905 +989000 ekin = 0.0941450306257015 | erot = 0.863880091635768 | epot = -15.304949539619 | etot = -14.3469244173576 +990000 ekin = 0.0985542094678377 | erot = 0.882723207429198 | epot = -15.3282018342636 | etot = -14.3469244173666 +991000 ekin = 0.104459912214275 | erot = 0.9081840009853 | epot = -15.3595683306285 | etot = -14.3469244174289 +992000 ekin = 0.111563348114145 | erot = 0.939559694588955 | epot = -15.3980474602542 | etot = -14.3469244175511 +993000 ekin = 0.119428678632998 | erot = 0.975357972500381 | epot = -15.441711068866 | etot = -14.3469244177327 +994000 ekin = 0.127493851174929 | erot = 1.01330026076067 | epot = -15.4877185299 | etot = -14.3469244179644 +995000 ekin = 0.135108914163937 | erot = 1.05043137035261 | epot = -15.5324647027446 | etot = -14.3469244182281 +996000 ekin = 0.141600593900061 | erot = 1.08334152564868 | epot = -15.5718665380461 | etot = -14.3469244184974 +997000 ekin = 0.14635542864049 | erot = 1.10848613148694 | epot = -15.6017659788692 | etot = -14.3469244187417 +998000 ekin = 0.148908014822647 | erot = 1.12256656752844 | epot = -15.6183990012815 | etot = -14.3469244189304 +999000 ekin = 0.149017858734975 | erot = 1.12291764562686 | epot = -15.6188599234003 | etot = -14.3469244190384 +1000000 ekin = 0.146719318786787 | erot = 1.10783995952983 | epot = -15.6014836973669 | etot = -14.3469244190503 + 1000000 0.010868098 -1.5605565 0.00040809395 -1.5454764 -0.0001367197 +Loop time of 43.7392 on 1 procs for 1000000 steps with 10 atoms + +Performance: 19753.467 tau/day, 22862.809 timesteps/s +99.8% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 35.697 | 35.697 | 35.697 | 0.0 | 81.61 +Bond | 1.2537 | 1.2537 | 1.2537 | 0.0 | 2.87 +Neigh | 0 | 0 | 0 | -nan | 0.00 +Comm | 0.80133 | 0.80133 | 0.80133 | 0.0 | 1.83 +Output | 0.1746 | 0.1746 | 0.1746 | 0.0 | 0.40 +Modify | 4.8728 | 4.8728 | 4.8728 | 0.0 | 11.14 +Other | | 0.9395 | | | 2.15 + +Nlocal: 10 ave 10 max 10 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 43 ave 43 max 43 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 43 +Ave neighs/atom = 4.3 +Ave special neighs/atom = 3.6 +Neighbor list builds = 0 +Dangerous builds = 0 + +#write_restart config.${number}.* +Total wall time: 0:00:43 diff --git a/examples/USER/cgdna/examples/duplex1/log.duplex1_8p b/examples/USER/cgdna/examples/duplex1/log.duplex1_8p new file mode 100644 index 0000000000..6288ca6e54 --- /dev/null +++ b/examples/USER/cgdna/examples/duplex1/log.duplex1_8p @@ -0,0 +1,1163 @@ +LAMMPS (6 Jan 2017) + using 1 OpenMP thread(s) per MPI task +variable number equal 1 +variable ofreq equal 1000 +variable efreq equal 1000 + +units lj + +dimension 3 + +newton off + +processors 2 2 2 + +boundary p p p + +atom_style hybrid bond ellipsoid +atom_modify sort 0 1.0 + +# Pair interactions require lists of neighbours to be calculated +neighbor 1.0 bin +neigh_modify every 1 delay 0 check yes + +read_data data.duplex1 + orthogonal box = (-20 -20 -20) to (20 20 20) + 2 by 2 by 2 MPI processor grid + reading atoms ... + 10 atoms + reading velocities ... + 10 velocities + 10 ellipsoids + scanning bonds ... + 2 = max bonds/atom + reading bonds ... + 8 bonds + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 2 = max # of 1-4 neighbors + 4 = max # of special neighbors + +set atom * mass 3.1575 + 10 settings made for mass + +group all type 1 4 +10 atoms in group all + +# oxDNA bond interactions - FENE backbone +bond_style oxdna_fene +bond_coeff * 2.0 0.25 0.7525 + +# oxDNA pair interactions +pair_style hybrid/overlay oxdna_excv oxdna_stk oxdna_hbond oxdna_xstk oxdna_coaxstk +pair_coeff * * oxdna_excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 +pair_coeff * * oxdna_stk 1.61048 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna_hbond 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 1 4 oxdna_hbond 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 2 3 oxdna_hbond 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff * * oxdna_xstk 47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 +pair_coeff * * oxdna_coaxstk 46.0 0.4 0.6 0.22 0.58 2.0 2.541592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 -0.65 2.0 -0.65 + +# NVE ensemble +#fix 1 all nve/dotc/langevin 0.1 0.1 0.03 457145 angmom 10 +fix 1 all nve/dot + +timestep 1e-5 + +#comm_style tiled +#fix 3 all balance 10000 1.1 rcb + +#compute mol all chunk/atom molecule +#compute mychunk all vcm/chunk mol +#fix 4 all ave/time 10000 1 10000 c_mychunk[1] c_mychunk[2] c_mychunk[3] file vcm.txt mode vector + +dump pos all xyz ${ofreq} traj.${number}.xyz +dump pos all xyz 1000 traj.${number}.xyz +dump pos all xyz 1000 traj.1.xyz + +compute quat all property/atom quatw quati quatj quatk +dump quat all custom ${ofreq} quat.${number}.txt id c_quat[1] c_quat[2] c_quat[3] c_quat[4] +dump quat all custom 1000 quat.${number}.txt id c_quat[1] c_quat[2] c_quat[3] c_quat[4] +dump quat all custom 1000 quat.1.txt id c_quat[1] c_quat[2] c_quat[3] c_quat[4] +dump_modify quat sort id +dump_modify quat format line "%d %13.6le %13.6le %13.6le %13.6le" + +compute erot all erotate/asphere +compute ekin all ke +compute epot all pe +variable erot equal c_erot +variable ekin equal c_ekin +variable epot equal c_epot +variable etot equal c_erot+c_ekin+c_epot +fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes +fix 5 all print 1000 "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes + +dump out all custom ${ofreq} out.${number}.txt id x y z vx vy vz fx fy fz tqx tqy tqz +dump out all custom 1000 out.${number}.txt id x y z vx vy vz fx fy fz tqx tqy tqz +dump out all custom 1000 out.1.txt id x y z vx vy vz fx fy fz tqx tqy tqz +dump_modify out sort id +dump_modify out format line "%d %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le" + +run 1000000 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 1.92828 + ghost atom cutoff = 1.92828 + binsize = 0.964142, bins = 42 42 42 + 5 neighbor lists, perpetual/occasional/extra = 5 0 0 + (1) pair oxdna_excv, perpetual + pair build: half/bin/newtoff + stencil: half/bin/3d/newtoff + bin: standard + (2) pair oxdna_stk, perpetual, copy from (1) + pair build: copy + stencil: none + bin: none + (3) pair oxdna_hbond, perpetual, copy from (1) + pair build: copy + stencil: none + bin: none + (4) pair oxdna_xstk, perpetual, copy from (1) + pair build: copy + stencil: none + bin: none + (5) pair oxdna_coaxstk, perpetual, copy from (1) + pair build: copy + stencil: none + bin: none +Memory usage per processor = 11.3325 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0 -1.470774 0.036081579 -1.4346924 -6.339694e-06 +1000 ekin = 0.00123404043000386 | erot = 0.0064676953482809 | epot = -14.3546261529315 | etot = -14.3469244171532 +2000 ekin = 0.00488103231438733 | erot = 0.0256317359652327 | epot = -14.3774371854873 | etot = -14.3469244172077 +3000 ekin = 0.0107784207921309 | erot = 0.0567860880177065 | epot = -14.4144889261055 | etot = -14.3469244172957 +4000 ekin = 0.0186647330695257 | erot = 0.0987910824174536 | epot = -14.4643802328998 | etot = -14.3469244174128 +5000 ekin = 0.0281937332727068 | erot = 0.15012894545397 | epot = -14.5252470962798 | etot = -14.3469244175532 +6000 ekin = 0.0389540287184797 | erot = 0.208980749130647 | epot = -14.5948591955582 | etot = -14.346924417709 +7000 ekin = 0.0504935776447096 | erot = 0.27332259804181 | epot = -14.6707405935582 | etot = -14.3469244178717 +8000 ekin = 0.0623480096281767 | erot = 0.341036766689449 | epot = -14.750309194349 | etot = -14.3469244180314 +9000 ekin = 0.0740710040890629 | erot = 0.410031017538089 | epot = -14.8310264398058 | etot = -14.3469244181786 +10000 ekin = 0.085264296419004 | erot = 0.478356944262054 | epot = -14.9105456589857 | etot = -14.3469244183047 +11000 ekin = 0.0956043668452519 | erot = 0.544316486930109 | epot = -14.986845272178 | etot = -14.3469244184027 +12000 ekin = 0.104862718572888 | erot = 0.606545379546124 | epot = -15.0583325165876 | etot = -14.3469244184686 +13000 ekin = 0.112917052895507 | erot = 0.664063750094424 | epot = -15.1239052214914 | etot = -14.3469244185014 +14000 ekin = 0.119751677671293 | erot = 0.716287644237084 | epot = -15.1829637404122 | etot = -14.3469244185038 +15000 ekin = 0.125447030991162 | erot = 0.763000600438011 | epot = -15.2353720499105 | etot = -14.3469244184813 +16000 ekin = 0.130159945371512 | erot = 0.804290620115994 | epot = -15.2813749839288 | etot = -14.3469244184413 +17000 ekin = 0.134097778321007 | erot = 0.840463501135234 | epot = -15.3214856978484 | etot = -14.3469244183921 +18000 ekin = 0.13749039436002 | erot = 0.87194705337834 | epot = -15.3563618660799 | etot = -14.3469244183416 +19000 ekin = 0.140564004383781 | erot = 0.899201255044794 | epot = -15.3866896777244 | etot = -14.3469244182958 +20000 ekin = 0.143520118137847 | erot = 0.922646916572601 | epot = -15.4130914529693 | etot = -14.3469244182588 +21000 ekin = 0.146521619264105 | erot = 0.942620746560396 | epot = -15.4360667840565 | etot = -14.346924418232 +22000 ekin = 0.14968658146012 | erot = 0.959359187063185 | epot = -15.4559701867381 | etot = -14.3469244182148 +23000 ekin = 0.153089210836902 | erot = 0.973008302180026 | epot = -15.4730219312217 | etot = -14.3469244182047 +24000 ekin = 0.156766406805551 | erot = 0.983653267936546 | epot = -15.4873440929404 | etot = -14.3469244181983 +25000 ekin = 0.160727941082666 | erot = 0.991359009621789 | epot = -15.4990113688963 | etot = -14.3469244181918 +26000 ekin = 0.164968131213693 | erot = 0.99621320963541 | epot = -15.5081057590313 | etot = -14.3469244181822 +27000 ekin = 0.169477053936975 | erot = 0.998363931745357 | epot = -15.5147654038492 | etot = -14.3469244181669 +28000 ekin = 0.174249712784675 | erot = 0.998046025056592 | epot = -15.519220155986 | etot = -14.3469244181447 +29000 ekin = 0.179292054685744 | erot = 0.995592823150369 | epot = -15.5218092959519 | etot = -14.3469244181158 +30000 ekin = 0.184623243537921 | erot = 0.991432034190099 | epot = -15.5229796958094 | etot = -14.3469244180814 +31000 ekin = 0.190274080132627 | erot = 0.986066804685448 | epot = -15.5232653028618 | etot = -14.3469244180437 +32000 ekin = 0.19628186072906 | erot = 0.980044515655667 | epot = -15.5232507943909 | etot = -14.3469244180062 +33000 ekin = 0.202682267898032 | erot = 0.973916836373767 | epot = -15.5235235222439 | etot = -14.3469244179721 +34000 ekin = 0.209499093109761 | erot = 0.968194945396127 | epot = -15.5246184564514 | etot = -14.3469244179456 +35000 ekin = 0.216732737850435 | erot = 0.96330377902011 | epot = -15.5269609348005 | etot = -14.34692441793 +36000 ekin = 0.224348589498447 | erot = 0.959538921642175 | epot = -15.5308119290693 | etot = -14.3469244179287 +37000 ekin = 0.232266583995067 | erot = 0.957029576862768 | epot = -15.5362205788021 | etot = -14.3469244179442 +38000 ekin = 0.240353581517541 | erot = 0.955711150173419 | epot = -15.5429891496686 | etot = -14.3469244179776 +39000 ekin = 0.248420545556471 | erot = 0.955311341843744 | epot = -15.5506563054289 | etot = -14.3469244180287 +40000 ekin = 0.256226755068771 | erot = 0.955354002421012 | epot = -15.5585051755846 | etot = -14.3469244180948 +41000 ekin = 0.263493079105299 | erot = 0.955184730539571 | epot = -15.5656022278158 | etot = -14.346924418171 +42000 ekin = 0.269925316181038 | erot = 0.954020512626101 | epot = -15.570870247057 | etot = -14.3469244182499 +43000 ekin = 0.275246474814206 | erot = 0.951022062398709 | epot = -15.5731929555358 | etot = -14.3469244183228 +44000 ekin = 0.279233784791422 | erot = 0.945382144024352 | epot = -15.5715403471968 | etot = -14.346924418381 +45000 ekin = 0.281752994857347 | erot = 0.936417479478734 | epot = -15.5650948927533 | etot = -14.3469244184172 +46000 ekin = 0.282780606573619 | erot = 0.92364827060197 | epot = -15.5533532956035 | etot = -14.3469244184279 +47000 ekin = 0.282405718238633 | erot = 0.906850270953175 | epot = -15.5361804076056 | etot = -14.3469244184138 +48000 ekin = 0.280807845559852 | erot = 0.886070472363289 | epot = -15.5138027363025 | etot = -14.3469244183794 +49000 ekin = 0.27821441928309 | erot = 0.861606978688391 | epot = -15.4867458163032 | etot = -14.3469244183317 +50000 ekin = 0.274848825048001 | erot = 0.833962658097735 | epot = -15.455735901424 | etot = -14.3469244182783 +51000 ekin = 0.270883510300133 | erot = 0.80378688490708 | epot = -15.4215948134322 | etot = -14.346924418225 +52000 ekin = 0.266410893205899 | erot = 0.771818557121075 | epot = -15.3851538685021 | etot = -14.3469244181752 +53000 ekin = 0.261438289382365 | erot = 0.738838073972464 | epot = -15.3472007814847 | etot = -14.3469244181299 +54000 ekin = 0.255904846941444 | erot = 0.705629402071276 | epot = -15.3084586671014 | etot = -14.3469244180887 +55000 ekin = 0.249712112700826 | erot = 0.672948862712767 | epot = -15.2695853934645 | etot = -14.3469244180509 +56000 ekin = 0.242757538913132 | erot = 0.641496217528724 | epot = -15.2311781744584 | etot = -14.3469244180165 +57000 ekin = 0.234961973465671 | erot = 0.611885445734316 | epot = -15.1937718371861 | etot = -14.3469244179861 +58000 ekin = 0.226286270206465 | erot = 0.584615615750585 | epot = -15.1578263039184 | etot = -14.3469244179614 +59000 ekin = 0.216736483158576 | erot = 0.560044795395309 | epot = -15.1237056964978 | etot = -14.346924417944 +60000 ekin = 0.206360166542395 | erot = 0.538371109117901 | epot = -15.0916556935954 | etot = -14.3469244179351 +61000 ekin = 0.195237606252371 | erot = 0.519624794124533 | epot = -15.0617868183124 | etot = -14.3469244179355 +62000 ekin = 0.183471669856949 | erot = 0.503673910760222 | epot = -15.0340699985615 | etot = -14.3469244179443 +63000 ekin = 0.171179019680085 | erot = 0.490244778707482 | epot = -15.0083482163476 | etot = -14.34692441796 +64000 ekin = 0.158484259648213 | erot = 0.478956570016853 | epot = -14.9843652476447 | etot = -14.3469244179797 +65000 ekin = 0.145517515955588 | erot = 0.469367861471208 | epot = -14.9618097954266 | etot = -14.3469244179998 +66000 ekin = 0.132415098679694 | erot = 0.461031288295152 | epot = -14.940370804991 | etot = -14.3469244180162 +67000 ekin = 0.119322256452038 | erot = 0.453550794380204 | epot = -14.9197974688577 | etot = -14.3469244180254 +68000 ekin = 0.106396607031323 | erot = 0.446634606032934 | epot = -14.8999556310885 | etot = -14.3469244180242 +69000 ekin = 0.09381062868482 | erot = 0.440136436215714 | epot = -14.8808714829116 | etot = -14.3469244180111 +70000 ekin = 0.081751685855077 | erot = 0.434078064981811 | epot = -14.862754168823 | etot = -14.3469244179861 +71000 ekin = 0.0704184772977552 | erot = 0.42864864239429 | epot = -14.8459915376433 | etot = -14.3469244179513 +72000 ekin = 0.0600135092879993 | erot = 0.42417969392409 | epot = -14.8311176211224 | etot = -14.3469244179103 +73000 ekin = 0.05073209194024 | erot = 0.421099231238806 | epot = -14.8187557410471 | etot = -14.346924417868 +74000 ekin = 0.0427492367075182 | erot = 0.419872548831922 | epot = -14.8095462033687 | etot = -14.3469244178292 +75000 ekin = 0.0362064753382223 | erot = 0.420940100533694 | epot = -14.8040709936702 | etot = -14.3469244177983 +76000 ekin = 0.0312008454033603 | erot = 0.424663469953126 | epot = -14.8027887331348 | etot = -14.3469244177784 +77000 ekin = 0.0277780161935809 | erot = 0.43128862189812 | epot = -14.805991055862 | etot = -14.3469244177703 +78000 ekin = 0.025930809078529 | erot = 0.440931760485522 | epot = -14.8137869873375 | etot = -14.3469244177734 +79000 ekin = 0.0256033592015679 | erot = 0.453588172988348 | epot = -14.8261159499752 | etot = -14.3469244177853 +80000 ekin = 0.0267000997881344 | erot = 0.469159606150399 | epot = -14.8427841237411 | etot = -14.3469244178026 +81000 ekin = 0.0290978635471189 | erot = 0.487492119371673 | epot = -14.8635144007407 | etot = -14.3469244178219 +82000 ekin = 0.0326588747273167 | erot = 0.508414736694047 | epot = -14.8879980292618 | etot = -14.3469244178404 +83000 ekin = 0.0372423456349042 | erot = 0.531769801297517 | epot = -14.9159365647891 | etot = -14.3469244178567 +84000 ekin = 0.0427127799949622 | erot = 0.557428411927792 | epot = -14.9470656097935 | etot = -14.3469244178707 +85000 ekin = 0.0489438131782655 | erot = 0.585287975088491 | epot = -14.9811562061505 | etot = -14.3469244178838 +86000 ekin = 0.0558173152529374 | erot = 0.61525284183438 | epot = -15.0179945749857 | etot = -14.3469244178984 +87000 ekin = 0.0632183618877784 | erot = 0.647202375752217 | epot = -15.0573451555574 | etot = -14.3469244179175 +88000 ekin = 0.0710273854239866 | erot = 0.680953032447744 | epot = -15.0989048358158 | etot = -14.3469244179441 +89000 ekin = 0.0791112586410669 | erot = 0.71622187375079 | epot = -15.1422575503725 | etot = -14.3469244179806 +90000 ekin = 0.0873152085258507 | erot = 0.752598463658206 | epot = -15.1868380902124 | etot = -14.3469244180284 +91000 ekin = 0.0954573324945304 | erot = 0.789530588218937 | epot = -15.2319123388008 | etot = -14.3469244180873 +92000 ekin = 0.10332715069939 | erot = 0.82632709204019 | epot = -15.2765786608952 | etot = -14.3469244181556 +93000 ekin = 0.110689136750936 | erot = 0.862178705487517 | epot = -15.3197922604688 | etot = -14.3469244182303 +94000 ekin = 0.117291578065415 | erot = 0.896195363870106 | epot = -15.3604113602427 | etot = -14.3469244183071 +95000 ekin = 0.122880468679083 | erot = 0.927456441292083 | epot = -15.3972613283523 | etot = -14.3469244183811 +96000 ekin = 0.127217473708362 | erot = 0.955068736782123 | epot = -15.4292106289374 | etot = -14.346924418447 +97000 ekin = 0.130100379770932 | erot = 0.978226121602545 | epot = -15.4552509198731 | etot = -14.3469244184997 +98000 ekin = 0.131383932711264 | erot = 0.996264599029588 | epot = -15.474572950276 | etot = -14.3469244185351 +99000 ekin = 0.130998649089592 | erot = 1.00870717311832 | epot = -15.4866302407584 | etot = -14.3469244185505 +100000 ekin = 0.128965150807159 | erot = 1.01529428134778 | epot = -15.4911838506992 | etot = -14.3469244185443 +101000 ekin = 0.125401859527871 | erot = 1.0159973939007 | epot = -15.4883236719453 | etot = -14.3469244185168 +102000 ekin = 0.120524490967926 | erot = 1.01101539643725 | epot = -15.4784643058753 | etot = -14.3469244184701 +103000 ekin = 0.114636640436118 | erot = 1.00075521044227 | epot = -15.4623162692858 | etot = -14.3469244184074 +104000 ekin = 0.108111737641432 | erot = 0.985799498676169 | epot = -15.4408356546508 | etot = -14.3469244183332 +105000 ekin = 0.101367643529728 | erot = 0.966865132758412 | epot = -15.4151571945405 | etot = -14.3469244182524 +106000 ekin = 0.094836052077216 | erot = 0.944756404064548 | epot = -15.3865168743122 | etot = -14.3469244181704 +107000 ekin = 0.0889295617375869 | erot = 0.920316885067503 | epot = -15.3561708648974 | etot = -14.3469244180923 +108000 ekin = 0.084009734282306 | erot = 0.894383565829668 | epot = -15.3253177181344 | etot = -14.3469244180224 +109000 ekin = 0.0803596090736093 | erot = 0.867746512575385 | epot = -15.2950305396132 | etot = -14.3469244179642 +110000 ekin = 0.0781639282665083 | erot = 0.841116839577712 | epot = -15.2662051857639 | etot = -14.3469244179197 +111000 ekin = 0.0774996945816556 | erot = 0.815105187145944 | epot = -15.239529299617 | etot = -14.3469244178894 +112000 ekin = 0.0783386033285712 | erot = 0.79021206321762 | epot = -15.2154750844183 | etot = -14.3469244178721 +113000 ekin = 0.0805614180430052 | erot = 0.766830277845628 | epot = -15.1943161137539 | etot = -14.3469244178653 +114000 ekin = 0.0839826608242238 | erot = 0.745258316396457 | epot = -15.1761653950862 | etot = -14.3469244178655 +115000 ekin = 0.088382341395232 | erot = 0.72572201567321 | epot = -15.1610287749373 | etot = -14.3469244178688 +116000 ekin = 0.0935401900941431 | erot = 0.708400589273508 | epot = -15.1488651972389 | etot = -14.3469244178712 +117000 ekin = 0.0992672951902353 | erot = 0.693452203653237 | epot = -15.1396439167132 | etot = -14.3469244178697 +118000 ekin = 0.105430348537294 | erot = 0.681034201749516 | epot = -15.1333889681495 | etot = -14.3469244178627 +119000 ekin = 0.111964851647762 | erot = 0.671313834890766 | epot = -15.1302031043886 | etot = -14.3469244178501 +120000 ekin = 0.118875402369226 | erot = 0.664466919966184 | epot = -15.130266740169 | etot = -14.3469244178336 +121000 ekin = 0.126223212900291 | erot = 0.660663907352775 | epot = -15.1338115380695 | etot = -14.3469244178164 +122000 ekin = 0.134102920760106 | erot = 0.66004501770875 | epot = -15.1410723562715 | etot = -14.3469244178026 +123000 ekin = 0.142612242099413 | erot = 0.6626879699116 | epot = -15.1522246298078 | etot = -14.3469244177968 +124000 ekin = 0.15181891413058 | erot = 0.668573079277833 | epot = -15.1673164112114 | etot = -14.346924417803 +125000 ekin = 0.161729646792653 | erot = 0.677551030896564 | epot = -15.1862050955139 | etot = -14.3469244178247 +126000 ekin = 0.17226550697615 | erot = 0.689318463790448 | epot = -15.2085083886301 | etot = -14.3469244178635 +127000 ekin = 0.183247377915992 | erot = 0.703405763378687 | epot = -15.2335775592145 | etot = -14.3469244179198 +128000 ekin = 0.19439395721199 | erot = 0.719180285709706 | epot = -15.260498660913 | etot = -14.3469244179913 +129000 ekin = 0.20533326653051 | erot = 0.735866719661479 | epot = -15.2881244042662 | etot = -14.3469244180743 +130000 ekin = 0.215626961293949 | erot = 0.752584490476619 | epot = -15.3151358699336 | etot = -14.3469244181631 +131000 ekin = 0.224805024718243 | erot = 0.76840009406476 | epot = -15.3401295370339 | etot = -14.3469244182509 +132000 ekin = 0.232406943199376 | erot = 0.782390181581656 | epot = -15.3617215431117 | etot = -14.3469244183306 +133000 ekin = 0.238024448805554 | erot = 0.793709358375464 | epot = -15.3786582255765 | etot = -14.3469244183955 +134000 ekin = 0.241340594709356 | erot = 0.801655381060203 | epot = -15.3899203942094 | etot = -14.3469244184399 +135000 ekin = 0.242160399407592 | erot = 0.805724092775686 | epot = -15.3948089106434 | etot = -14.3469244184602 +136000 ekin = 0.240429493653905 | erot = 0.805647267340888 | epot = -15.3930011794498 | etot = -14.346924418455 +137000 ekin = 0.236238913517779 | erot = 0.80140854176911 | epot = -15.3845718737126 | etot = -14.3469244184257 +138000 ekin = 0.229816086605854 | erot = 0.793235527467635 | epot = -15.3699760324489 | etot = -14.3469244183754 +139000 ekin = 0.221503819194594 | erot = 0.781569491318913 | epot = -15.3499977288228 | etot = -14.3469244183093 +140000 ekin = 0.211730430934708 | erot = 0.767017063024714 | epot = -15.3256719121929 | etot = -14.3469244182335 +141000 ekin = 0.200974932220051 | erot = 0.750290675279226 | epot = -15.2981900256537 | etot = -14.3469244181544 +142000 ekin = 0.18973125644274 | erot = 0.732145490353807 | epot = -15.2688011648745 | etot = -14.3469244180779 +143000 ekin = 0.178475119462397 | erot = 0.713320299083684 | epot = -15.238719836555 | etot = -14.3469244180089 +144000 ekin = 0.167636238087462 | erot = 0.694488466735245 | epot = -15.2090491227731 | etot = -14.3469244179504 +145000 ekin = 0.157577594258776 | erot = 0.676222829109234 | epot = -15.1807248412729 | etot = -14.3469244179049 +146000 ekin = 0.148582375291561 | erot = 0.658975995268598 | epot = -15.1544827884328 | etot = -14.3469244178727 +147000 ekin = 0.140848309228668 | erot = 0.64307525245305 | epot = -15.1308479795349 | etot = -14.3469244178532 +148000 ekin = 0.134488446587839 | erot = 0.628729540418695 | epot = -15.1101424048514 | etot = -14.3469244178449 +149000 ekin = 0.129537051501851 | erot = 0.616044950328471 | epot = -15.0925064196762 | etot = -14.3469244178459 +150000 ekin = 0.12595913873927 | erot = 0.605044928792741 | epot = -15.0779284853861 | etot = -14.3469244178541 +151000 ekin = 0.123662274042277 | erot = 0.595691723631291 | epot = -15.0662784155411 | etot = -14.3469244178676 +152000 ekin = 0.122509471620934 | erot = 0.587906407200016 | epot = -15.0573402967053 | etot = -14.3469244178843 +153000 ekin = 0.122332300794918 | erot = 0.581585835431389 | epot = -15.0508425541293 | etot = -14.346924417903 +154000 ekin = 0.122943589367484 | erot = 0.576615930511293 | epot = -15.0464839378009 | etot = -14.3469244179221 +155000 ekin = 0.124149336054501 | erot = 0.572881529260675 | epot = -15.0439552832559 | etot = -14.3469244179408 +156000 ekin = 0.125759589441855 | erot = 0.570273587798383 | epot = -15.0429575951982 | etot = -14.3469244179579 +157000 ekin = 0.127598108926053 | erot = 0.568694714533418 | epot = -15.0432172414324 | etot = -14.3469244179729 +158000 ekin = 0.129510607121936 | erot = 0.568063834298996 | epot = -15.0444988594058 | etot = -14.3469244179849 +159000 ekin = 0.131371314217092 | erot = 0.568320358748716 | epot = -15.0466160909592 | etot = -14.3469244179934 +160000 ekin = 0.133087544735624 | erot = 0.569427702612019 | epot = -15.0494396653456 | etot = -14.346924417998 +161000 ekin = 0.134601929431359 | erot = 0.571375516660949 | epot = -15.052901864091 | etot = -14.3469244179987 +162000 ekin = 0.135892032878786 | erot = 0.574179759385396 | epot = -15.0569962102599 | etot = -14.3469244179957 +163000 ekin = 0.136967224568741 | erot = 0.577879788051562 | epot = -15.0617714306101 | etot = -14.3469244179898 +164000 ekin = 0.137862897606567 | erot = 0.582532011282488 | epot = -15.0673193268711 | etot = -14.346924417982 +165000 ekin = 0.138632402198985 | erot = 0.588200214166164 | epot = -15.0737570343388 | etot = -14.3469244179737 +166000 ekin = 0.139337335454697 | erot = 0.594943289029645 | epot = -15.0812050424509 | etot = -14.3469244179665 +167000 ekin = 0.140037057918495 | erot = 0.602801618606007 | epot = -15.0897630944865 | etot = -14.346924417962 +168000 ekin = 0.140778454307924 | erot = 0.611783644914821 | epot = -15.099486517184 | etot = -14.3469244179612 +169000 ekin = 0.141587001839168 | erot = 0.621854173569052 | epot = -15.1103655933738 | etot = -14.3469244179656 +170000 ekin = 0.142460152250951 | erot = 0.632925743645683 | epot = -15.122310313872 | etot = -14.3469244179754 +171000 ekin = 0.143363882131623 | erot = 0.644854023940878 | epot = -15.1351423240634 | etot = -14.3469244179909 +172000 ekin = 0.144233030744741 | erot = 0.657437775045055 | epot = -15.1485952238009 | etot = -14.3469244180112 +173000 ekin = 0.144975728293612 | erot = 0.670423513807215 | epot = -15.1623236601361 | etot = -14.3469244180352 +174000 ekin = 0.145481814200651 | erot = 0.68351465476046 | epot = -15.1759208870226 | etot = -14.3469244180615 +175000 ekin = 0.145634648304215 | erot = 0.69638456119525 | epot = -15.1889436275876 | etot = -14.3469244180881 +176000 ekin = 0.145325144362823 | erot = 0.708692584292655 | epot = -15.2009421467682 | etot = -14.3469244181128 +177000 ekin = 0.144466274547443 | erot = 0.720101804275356 | epot = -15.2114924969564 | etot = -14.3469244181336 +178000 ekin = 0.143005851243346 | erot = 0.730296889143445 | epot = -15.2202271585359 | etot = -14.3469244181491 +179000 ekin = 0.14093530019582 | erot = 0.739000407697964 | epot = -15.226860126052 | etot = -14.3469244181582 +180000 ekin = 0.138292609813834 | erot = 0.745986249448202 | epot = -15.2312032774228 | etot = -14.3469244181608 +181000 ekin = 0.135158769611674 | erot = 0.751089601137693 | epot = -15.2331727889065 | etot = -14.3469244181571 +182000 ekin = 0.131648640465208 | erot = 0.754214085113826 | epot = -15.2327871437269 | etot = -14.3469244181478 +183000 ekin = 0.12789886719893 | erot = 0.755337794118581 | epot = -15.230161079451 | etot = -14.3469244181335 +184000 ekin = 0.124056482429854 | erot = 0.754520503107166 | epot = -15.2255014036511 | etot = -14.3469244181141 +185000 ekin = 0.120271667010653 | erot = 0.751913811081309 | epot = -15.2191098961806 | etot = -14.3469244180887 +186000 ekin = 0.11669655455535 | erot = 0.747774241482629 | epot = -15.211395214094 | etot = -14.346924418056 +187000 ekin = 0.113489448902246 | erot = 0.74247684665454 | epot = -15.2028907135714 | etot = -14.3469244180147 +188000 ekin = 0.110821332974442 | erot = 0.736524551913322 | epot = -15.194270302852 | etot = -14.3469244179642 +189000 ekin = 0.108880144175812 | erot = 0.730547399025196 | epot = -15.1863519611065 | etot = -14.3469244179055 +190000 ekin = 0.107868600892905 | erot = 0.725286687534822 | epot = -15.1800797062688 | etot = -14.3469244178411 +191000 ekin = 0.107993267632913 | erot = 0.721561685859278 | epot = -15.1764793712676 | etot = -14.3469244177754 +192000 ekin = 0.109445262888651 | erot = 0.720220245411421 | epot = -15.1765899260141 | etot = -14.346924417714 +193000 ekin = 0.112375514602231 | erot = 0.722078075880241 | epot = -15.181378008145 | etot = -14.3469244176625 +194000 ekin = 0.116868951421139 | erot = 0.727853590561613 | epot = -15.1916469596091 | etot = -14.3469244176264 +195000 ekin = 0.122922193117684 | erot = 0.738105672580176 | epot = -15.2079522833082 | etot = -14.3469244176104 +196000 ekin = 0.130428383279625 | erot = 0.753180681677286 | epot = -15.2305334825741 | etot = -14.3469244176172 +197000 ekin = 0.139171292498607 | erot = 0.773173174615549 | epot = -15.2592688847617 | etot = -14.3469244176476 +198000 ekin = 0.148829238624858 | erot = 0.79790286270461 | epot = -15.2936565190313 | etot = -14.3469244177018 +199000 ekin = 0.158988095857039 | erot = 0.826908762008328 | epot = -15.3328212756435 | etot = -14.3469244177782 +200000 ekin = 0.169161854704739 | erot = 0.859460458357288 | epot = -15.3755467309344 | etot = -14.3469244178723 +201000 ekin = 0.178818824912231 | erot = 0.894585786345524 | epot = -15.4203290292378 | etot = -14.3469244179801 +202000 ekin = 0.187411509894571 | erot = 0.931113743646076 | epot = -15.4654496716367 | etot = -14.3469244180961 +203000 ekin = 0.194408261212383 | erot = 0.967730865907631 | epot = -15.5090635453338 | etot = -14.3469244182138 +204000 ekin = 0.199324913003962 | erot = 1.00304842082907 | epot = -15.5492977521596 | etot = -14.3469244183266 +205000 ekin = 0.201754632736297 | erot = 1.0356766596033 | epot = -15.5843557107679 | etot = -14.3469244184283 +206000 ekin = 0.201394214554882 | erot = 1.06430117948535 | epot = -15.612619812553 | etot = -14.3469244185127 +207000 ekin = 0.198065053662439 | erot = 1.08775551557855 | epot = -15.632744987816 | etot = -14.346924418575 +208000 ekin = 0.191727170859526 | erot = 1.10508373497815 | epot = -15.6437353244494 | etot = -14.3469244186117 +209000 ekin = 0.18248498783095 | erot = 1.11558730817719 | epot = -15.6449967146294 | etot = -14.3469244186213 +210000 ekin = 0.170584116509229 | erot = 1.11885195150344 | epot = -15.6363604866168 | etot = -14.3469244186041 +211000 ekin = 0.156399178670116 | erot = 1.11475230870487 | epot = -15.6180759059377 | etot = -14.3469244185627 +212000 ekin = 0.140413507176953 | erot = 1.10343490510128 | epot = -15.5907728307791 | etot = -14.3469244185009 +213000 ekin = 0.123192353498871 | erot = 1.08528229414837 | epot = -15.5553990660712 | etot = -14.3469244184239 +214000 ekin = 0.105351798910653 | erot = 1.06086328002724 | epot = -15.5131394972754 | etot = -14.3469244183375 +215000 ekin = 0.0875258471869483 | erot = 1.0308752405262 | epot = -15.4653255059607 | etot = -14.3469244182476 +216000 ekin = 0.0703341422462794 | erot = 0.996084798518691 | epot = -15.4133433589246 | etot = -14.3469244181596 +217000 ekin = 0.0543524514256104 | erot = 0.95727250549907 | epot = -15.3585493750028 | etot = -14.3469244180781 +218000 ekin = 0.0400875771197433 | erot = 0.915186052486182 | epot = -15.3021980476124 | etot = -14.3469244180065 +219000 ekin = 0.0279578141448016 | erot = 0.8705051046951 | epot = -15.2453873367869 | etot = -14.346924417947 +220000 ekin = 0.0182795490710968 | erot = 0.82381942177212 | epot = -15.1890233887439 | etot = -14.3469244179007 +221000 ekin = 0.0112601570742204 | erot = 0.775620639080177 | epot = -15.1338052140218 | etot = -14.3469244178674 +222000 ekin = 0.00699700719990862 | erot = 0.726307006966952 | epot = -15.0802284320127 | etot = -14.3469244178458 +223000 ekin = 0.00548212108491592 | erot = 0.676199491283352 | epot = -15.028606030202 | etot = -14.3469244178337 +224000 ekin = 0.00661180868742379 | erot = 0.625566869689872 | epot = -14.9791030962057 | etot = -14.3469244178284 +225000 ekin = 0.0102003943804146 | erot = 0.574656769784759 | epot = -14.9317815819918 | etot = -14.3469244178266 +226000 ekin = 0.0159969329647649 | erot = 0.52372900059788 | epot = -14.8866503513877 | etot = -14.3469244178251 +227000 ekin = 0.0237036120269572 | erot = 0.473087119950293 | epot = -14.8437151497983 | etot = -14.346924417821 +228000 ekin = 0.0329943892300351 | erot = 0.423104109950477 | epot = -14.8030229169929 | etot = -14.3469244178124 +229000 ekin = 0.0435323844896666 | erot = 0.374238789519804 | epot = -14.7646955917951 | etot = -14.3469244177857 +230000 ekin = 0.0549846996016617 | erot = 0.327088540462233 | epot = -14.7289976578315 | etot = -14.3469244177676 +231000 ekin = 0.0670337028791717 | erot = 0.282290069221873 | epot = -14.6962481898451 | etot = -14.3469244177441 +232000 ekin = 0.0793843425259975 | erot = 0.240494044163401 | epot = -14.6668028044064 | etot = -14.346924417717 +233000 ekin = 0.0917676983210514 | erot = 0.202381905793706 | epot = -14.6410740218036 | etot = -14.3469244176888 +234000 ekin = 0.103941598909892 | erot = 0.168629032072935 | epot = -14.6194950486447 | etot = -14.3469244176619 +235000 ekin = 0.115689568698378 | erot = 0.139867765945369 | epot = -14.6024817522821 | etot = -14.3469244176384 +236000 ekin = 0.126819525543833 | erot = 0.116655377217458 | epot = -14.590399320381 | etot = -14.3469244176198 +237000 ekin = 0.137163486710553 | erot = 0.0994509299613778 | epot = -14.5835388342788 | etot = -14.3469244176068 +238000 ekin = 0.14657909523142 | erot = 0.0886032263533891 | epot = -14.5821067391842 | etot = -14.3469244175994 +239000 ekin = 0.154953158398502 | erot = 0.084349873937363 | epot = -14.5862274499322 | etot = -14.3469244175963 +240000 ekin = 0.162206737445671 | erot = 0.0868254945739903 | epot = -14.5959566496161 | etot = -14.3469244175965 +241000 ekin = 0.168300783843706 | erot = 0.0960755261688072 | epot = -14.611300727611 | etot = -14.3469244175985 +242000 ekin = 0.173240990304581 | erot = 0.112071209034914 | epot = -14.6322366169408 | etot = -14.3469244176013 +243000 ekin = 0.177080468692694 | erot = 0.134721296839457 | epot = -14.6587261831369 | etot = -14.3469244176048 +244000 ekin = 0.179919083453935 | erot = 0.163876751133225 | epot = -14.6907202521966 | etot = -14.3469244176094 +245000 ekin = 0.181898714842836 | erot = 0.199326031896135 | epot = -14.7281491643555 | etot = -14.3469244176166 +246000 ekin = 0.183194329510439 | erot = 0.24078038892546 | epot = -14.7708991360646 | etot = -14.3469244176288 +247000 ekin = 0.184001410225211 | erot = 0.287850567032472 | epot = -14.8187763949064 | etot = -14.3469244176488 +248000 ekin = 0.184520948097471 | erot = 0.340018324028923 | epot = -14.8714636898059 | etot = -14.3469244176795 +249000 ekin = 0.184943736384632 | erot = 0.396582426475925 | epot = -14.9284505805885 | etot = -14.3469244177279 +250000 ekin = 0.185436051399716 | erot = 0.456587972942124 | epot = -14.9889484421311 | etot = -14.3469244177892 +251000 ekin = 0.186128718558717 | erot = 0.51894283744286 | epot = -15.0519959738668 | etot = -14.3469244178652 +252000 ekin = 0.187111313503383 | erot = 0.582379742824249 | epot = -15.1164154742814 | etot = -14.3469244179538 +253000 ekin = 0.18843260744137 | erot = 0.645484497014263 | epot = -15.1808415225064 | etot = -14.3469244180508 +254000 ekin = 0.190107362722685 | erot = 0.706753142511081 | epot = -15.2437849233841 | etot = -14.3469244181503 +255000 ekin = 0.192128534986713 | erot = 0.764670265464815 | epot = -15.3037232186969 | etot = -14.3469244182454 +256000 ekin = 0.194482962720383 | erot = 0.817802046876135 | epot = -15.3592094279251 | etot = -14.3469244183286 +257000 ekin = 0.197167948984495 | erot = 0.864894534885446 | epot = -15.4089869022628 | etot = -14.3469244183929 +258000 ekin = 0.20020591911598 | erot = 0.904965862558807 | epot = -15.4520962001074 | etot = -14.3469244184326 +259000 ekin = 0.20365462348666 | erot = 0.937381181887497 | epot = -15.4879602238186 | etot = -14.3469244184445 +260000 ekin = 0.207611075661938 | erot = 0.961900990222186 | epot = -15.5164364843116 | etot = -14.3469244184275 +261000 ekin = 0.212208404837747 | erot = 0.978696925538718 | epot = -15.5378297487598 | etot = -14.3469244183834 +262000 ekin = 0.217605843599972 | erot = 0.988333316787357 | epot = -15.5528635787038 | etot = -14.3469244183165 +263000 ekin = 0.22397297188263 | erot = 0.991716984770923 | epot = -15.5626143748863 | etot = -14.3469244182328 +264000 ekin = 0.231469965459699 | erot = 0.990021276496073 | epot = -15.5684156600956 | etot = -14.3469244181399 +265000 ekin = 0.240225907834293 | erot = 0.984592611202665 | epot = -15.5717429370821 | etot = -14.3469244180451 +266000 ekin = 0.25031724918993 | erot = 0.976848764485327 | epot = -15.5740904316319 | etot = -14.3469244179567 +267000 ekin = 0.261748313490663 | erot = 0.968177847599487 | epot = -15.5768505789715 | etot = -14.3469244178814 +268000 ekin = 0.274435457068459 | erot = 0.959845769711993 | epot = -15.5812056446053 | etot = -14.3469244178248 +269000 ekin = 0.288196148478826 | erot = 0.952918289541825 | epot = -15.5880388558119 | etot = -14.3469244177912 +270000 ekin = 0.3027439214804 | erot = 0.948201926295482 | epot = -15.5978702655583 | etot = -14.3469244177824 +271000 ekin = 0.317689870279232 | erot = 0.946206267739879 | epot = -15.6108205558183 | etot = -14.3469244177992 +272000 ekin = 0.332551100185025 | erot = 0.947128722300841 | epot = -15.6266042403261 | etot = -14.3469244178402 +273000 ekin = 0.346766288971654 | erot = 0.950861532558342 | epot = -15.6445522394324 | etot = -14.3469244179024 +274000 ekin = 0.359718215704201 | erot = 0.957019832399576 | epot = -15.6636624660851 | etot = -14.3469244179813 +275000 ekin = 0.370762736490875 | erot = 0.964988576277878 | epot = -15.6826757308396 | etot = -14.3469244180708 +276000 ekin = 0.37926320512151 | erot = 0.973985183869894 | epot = -15.7001728071553 | etot = -14.3469244181639 +277000 ekin = 0.384628750773111 | erot = 0.98313366106351 | epot = -15.7146868300895 | etot = -14.3469244182529 +278000 ekin = 0.386354171867846 | erot = 0.991544799569781 | epot = -15.7248233897679 | etot = -14.3469244183302 +279000 ekin = 0.384058566216019 | erot = 0.998395955141311 | epot = -15.7293789397464 | etot = -14.3469244183891 +280000 ekin = 0.377519316873372 | erot = 1.00300310086968 | epot = -15.7274468361672 | etot = -14.3469244184242 +281000 ekin = 0.366697841429573 | erot = 1.00487766031378 | epot = -15.7184999201756 | etot = -14.3469244184322 +282000 ekin = 0.351753734797556 | erot = 1.0037613486636 | epot = -15.7024395018737 | etot = -14.3469244184126 +283000 ekin = 0.333044686781241 | erot = 0.999634074437654 | epot = -15.6796031795863 | etot = -14.3469244183674 +284000 ekin = 0.311110835091179 | erot = 0.992692842980633 | epot = -15.6507280963735 | etot = -14.3469244183017 +285000 ekin = 0.28664389769758 | erot = 0.983303241522213 | epot = -15.6168715574424 | etot = -14.3469244182226 +286000 ekin = 0.260443272817484 | erot = 0.971928909845813 | epot = -15.579296600802 | etot = -14.3469244181387 +287000 ekin = 0.233362985257965 | erot = 0.959047720360476 | epot = -15.5393351236779 | etot = -14.3469244180594 +288000 ekin = 0.206254582954387 | erot = 0.945065571517176 | epot = -15.4982445724646 | etot = -14.346924417993 +289000 ekin = 0.179911621840677 | erot = 0.93023933226943 | epot = -15.4570753720564 | etot = -14.3469244179463 +290000 ekin = 0.155021138360771 | erot = 0.914619479266233 | epot = -15.4165650355504 | etot = -14.3469244179234 +291000 ekin = 0.132126569752947 | erot = 0.898020566322239 | epot = -15.377071554001 | etot = -14.3469244179258 +292000 ekin = 0.111605135618954 | erot = 0.880024280236945 | epot = -15.3385538338075 | etot = -14.3469244179516 +293000 ekin = 0.0936609897909835 | erot = 0.860015951956996 | epot = -15.3006013597439 | etot = -14.3469244179959 +294000 ekin = 0.0783337310886356 | erot = 0.837251449717895 | epot = -15.2625095988581 | etot = -14.3469244180516 +295000 ekin = 0.0655203175710216 | erot = 0.810947750468213 | epot = -15.2233924861493 | etot = -14.3469244181101 +296000 ekin = 0.0550071927577714 | erot = 0.780387490847057 | epot = -15.1823191017669 | etot = -14.346924418162 +297000 ekin = 0.0465085863264438 | erot = 0.745025755751192 | epot = -15.1384587602764 | etot = -14.3469244181988 +298000 ekin = 0.0397065475328569 | erot = 0.704586582029162 | epot = -15.0912175477753 | etot = -14.3469244182132 +299000 ekin = 0.0342883370118929 | erot = 0.659137382266175 | epot = -15.0403501374788 | etot = -14.3469244182007 +300000 ekin = 0.0299773434583524 | erot = 0.60913180431725 | epot = -14.9860335659352 | etot = -14.3469244181596 +301000 ekin = 0.0265546618549136 | erot = 0.555415244379657 | epot = -14.928894324326 | etot = -14.3469244180914 +302000 ekin = 0.0238697636326449 | erot = 0.499191833432008 | epot = -14.8699860150652 | etot = -14.3469244180005 +303000 ekin = 0.0218401387577844 | erot = 0.441956495041681 | epot = -14.8107210516931 | etot = -14.3469244178937 +304000 ekin = 0.0204411881871434 | erot = 0.385399830361176 | epot = -14.7527654363274 | etot = -14.3469244177791 +305000 ekin = 0.0196887874456438 | erot = 0.331296454874125 | epot = -14.6979096599853 | etot = -14.3469244176656 +306000 ekin = 0.0196176721985908 | erot = 0.281388618743817 | epot = -14.6479307085039 | etot = -14.3469244175615 +307000 ekin = 0.0202590424117259 | erot = 0.237276486945348 | epot = -14.6044599468312 | etot = -14.3469244174741 +308000 ekin = 0.0216205647185191 | erot = 0.200324662958087 | epot = -14.5688696450853 | etot = -14.3469244174087 +309000 ekin = 0.0236713711264311 | erot = 0.171591928034513 | epot = -14.5421877165294 | etot = -14.3469244173684 +310000 ekin = 0.0263338442238769 | erot = 0.151788273308779 | epot = -14.5250465348867 | etot = -14.3469244173541 +311000 ekin = 0.029483081403413 | erot = 0.141260535980691 | epot = -14.5176680347485 | etot = -14.3469244173644 +312000 ekin = 0.0329540477481617 | erot = 0.140005529332471 | epot = -14.519883994477 | etot = -14.3469244173964 +313000 ekin = 0.036555618805191 | erot = 0.147707511590572 | epot = -14.5311875478405 | etot = -14.3469244174447 +314000 ekin = 0.0400900027506718 | erot = 0.163795096428272 | epot = -14.5508095166829 | etot = -14.346924417504 +315000 ekin = 0.04337542307316 | erot = 0.187511194418996 | epot = -14.5778110350601 | etot = -14.3469244175679 +316000 ekin = 0.0462694556163569 | erot = 0.217988313738744 | epot = -14.6111821869857 | etot = -14.3469244176306 +317000 ekin = 0.0486900971833102 | erot = 0.254320714496142 | epot = -14.6499352293666 | etot = -14.3469244176871 +318000 ekin = 0.0506315825878906 | erot = 0.295624815277145 | epot = -14.6931808155995 | etot = -14.3469244177345 +319000 ekin = 0.0521722660281614 | erot = 0.341080249255896 | epot = -14.7401769330557 | etot = -14.3469244177716 +320000 ekin = 0.0534726197767401 | erot = 0.389946308583547 | epot = -14.7903433461602 | etot = -14.3469244177999 +321000 ekin = 0.0547625804714483 | erot = 0.441552166216282 | epot = -14.8432391645108 | etot = -14.3469244178231 +322000 ekin = 0.0563189747625754 | erot = 0.495263787065707 | epot = -14.8985071796744 | etot = -14.3469244178461 +323000 ekin = 0.058435344344478 | erot = 0.550435002213714 | epot = -14.9557947644325 | etot = -14.3469244178743 +324000 ekin = 0.0613878562183502 | erot = 0.606353770744438 | epot = -15.0146660448758 | etot = -14.346924417913 +325000 ekin = 0.0654018366787769 | erot = 0.662196244891141 | epot = -15.0745224995355 | etot = -14.3469244179656 +326000 ekin = 0.070623624686009 | erot = 0.717000376070212 | epot = -15.1345484187894 | etot = -14.3469244180332 +327000 ekin = 0.0771018688786365 | erot = 0.769667577251123 | epot = -15.1936938642437 | etot = -14.3469244181139 +328000 ekin = 0.08478118204586 | erot = 0.81899609997239 | epot = -15.2507017002215 | etot = -14.3469244182032 +329000 ekin = 0.0935093698513464 | erot = 0.863744315974819 | epot = -15.3041781041204 | etot = -14.3469244182942 +330000 ekin = 0.103057452142775 | erot = 0.902717021995705 | epot = -15.3526988925172 | etot = -14.3469244183787 +331000 ekin = 0.113149642991727 | erot = 0.934863986593977 | epot = -15.3949380480337 | etot = -14.346924418448 +332000 ekin = 0.123498704770314 | erot = 0.959377731348053 | epot = -15.4298008546128 | etot = -14.3469244184944 +333000 ekin = 0.133841074445065 | erot = 0.975777268195463 | epot = -15.4565427611529 | etot = -14.3469244185124 +334000 ekin = 0.143966237163058 | erot = 0.983966277437784 | epot = -15.4748569330999 | etot = -14.3469244184991 +335000 ekin = 0.15373607972197 | erot = 0.984257797097718 | epot = -15.4849182952746 | etot = -14.346924418455 +336000 ekin = 0.163092095747493 | erot = 0.977362313974356 | epot = -15.4873788281053 | etot = -14.3469244183835 +337000 ekin = 0.17205073057277 | erot = 0.964341267800513 | epot = -15.483316416664 | etot = -14.3469244182907 +338000 ekin = 0.180689178675767 | erot = 0.946532357167033 | epot = -15.4741459540268 | etot = -14.346924418184 +339000 ekin = 0.189125114070067 | erot = 0.925455844346476 | epot = -15.461505376488 | etot = -14.3469244180715 +340000 ekin = 0.197494025580089 | erot = 0.902711954391512 | epot = -15.4471303979325 | etot = -14.3469244179609 +341000 ekin = 0.205927245059948 | erot = 0.879878654039287 | epot = -15.4327303169592 | etot = -14.34692441786 +342000 ekin = 0.214532768622031 | erot = 0.858417172410535 | epot = -15.419874358807 | etot = -14.3469244177744 +343000 ekin = 0.223379950930493 | erot = 0.83959031399133 | epot = -15.4098946826309 | etot = -14.3469244177091 +344000 ekin = 0.232488359238015 | erot = 0.824396531022748 | epot = -15.4038093079284 | etot = -14.3469244176676 +345000 ekin = 0.241820616829063 | erot = 0.813521234687987 | epot = -15.4022662691689 | etot = -14.3469244176519 +346000 ekin = 0.251278929310832 | erot = 0.807306026244676 | epot = -15.4055093732182 | etot = -14.3469244176627 +347000 ekin = 0.260705079401538 | erot = 0.805736294380876 | epot = -15.413365791482 | etot = -14.3469244176996 +348000 ekin = 0.269883874170024 | erot = 0.808447693827648 | epot = -15.4252559857581 | etot = -14.3469244177604 +349000 ekin = 0.278550214434047 | erot = 0.814752085990719 | epot = -15.4402267182664 | etot = -14.3469244178416 +350000 ekin = 0.286400034790178 | erot = 0.823683304683166 | epot = -15.4570077574118 | etot = -14.3469244179384 +351000 ekin = 0.293105276021653 | erot = 0.834062411666113 | epot = -15.4740921057322 | etot = -14.3469244180444 +352000 ekin = 0.298332782839093 | erot = 0.844580852851375 | epot = -15.4898380538425 | etot = -14.346924418152 +353000 ekin = 0.301766594600883 | erot = 0.853898182504183 | epot = -15.5025891953578 | etot = -14.3469244182528 +354000 ekin = 0.303132575207052 | erot = 0.860748988126669 | epot = -15.510805981672 | etot = -14.3469244183383 +355000 ekin = 0.302223791252339 | erot = 0.864051620758573 | epot = -15.5131998304113 | etot = -14.3469244184004 +356000 ekin = 0.298924577533386 | erot = 0.863009661462879 | epot = -15.5088586574285 | etot = -14.3469244184323 +357000 ekin = 0.293230897782717 | erot = 0.857196079396325 | epot = -15.4973513956083 | etot = -14.3469244184293 +358000 ekin = 0.285264473730489 | erot = 0.846610058719933 | epot = -15.4787989508399 | etot = -14.3469244183895 +359000 ekin = 0.275278267865795 | erot = 0.83169770852601 | epot = -15.4539003947061 | etot = -14.3469244183143 +360000 ekin = 0.263651315309968 | erot = 0.813330423595656 | epot = -15.4239061571146 | etot = -14.3469244182089 +361000 ekin = 0.250871653671794 | erot = 0.792738476518829 | epot = -15.3905345482726 | etot = -14.346924418082 +362000 ekin = 0.237507212705838 | erot = 0.771402232605229 | epot = -15.355833863256 | etot = -14.3469244179449 +363000 ekin = 0.224165947104988 | erot = 0.750908700864799 | epot = -15.3219990657809 | etot = -14.3469244178111 +364000 ekin = 0.211448076428399 | erot = 0.732786277236061 | epot = -15.2911587713594 | etot = -14.3469244176949 +365000 ekin = 0.199894785519416 | erot = 0.718334691952417 | epot = -15.2651538950812 | etot = -14.3469244176093 +366000 ekin = 0.189938825770155 | erot = 0.708469552819279 | epot = -15.2453327961544 | etot = -14.346924417565 +367000 ekin = 0.181862850244138 | erot = 0.703600874838484 | epot = -15.2323881426509 | etot = -14.3469244175683 +368000 ekin = 0.17577083513794 | erot = 0.703562330936591 | epot = -15.2262575836954 | etot = -14.3469244176209 +369000 ekin = 0.171576592056769 | erot = 0.707602800458639 | epot = -15.2261038102341 | etot = -14.3469244177186 +370000 ekin = 0.169011365066218 | erot = 0.714444714602144 | epot = -15.2303804975209 | etot = -14.3469244178525 +371000 ekin = 0.167650183029559 | erot = 0.722405626179513 | epot = -15.2369802272178 | etot = -14.3469244180088 +372000 ekin = 0.166954390493083 | erot = 0.729571468281756 | epot = -15.2434502769458 | etot = -14.346924418171 +373000 ekin = 0.166325928417957 | erot = 0.734003200815328 | epot = -15.2472535475547 | etot = -14.3469244183214 +374000 ekin = 0.165167664845208 | erot = 0.733953881632969 | epot = -15.2460459649216 | etot = -14.3469244184434 +375000 ekin = 0.162943445854432 | erot = 0.728071263128133 | epot = -15.2379391275054 | etot = -14.3469244185229 +376000 ekin = 0.159231548176796 | erot = 0.715562111340343 | epot = -15.2217180780674 | etot = -14.3469244185503 +377000 ekin = 0.153765866582773 | erot = 0.696298552414984 | epot = -15.1969888375194 | etot = -14.3469244185217 +378000 ekin = 0.146460468364476 | erot = 0.670853493769998 | epot = -15.1642383805736 | etot = -14.3469244184391 +379000 ekin = 0.13741504603704 | erot = 0.640460760490104 | epot = -15.1248002248373 | etot = -14.3469244183102 +380000 ekin = 0.126901116605908 | erot = 0.60690484390046 | epot = -15.080730378654 | etot = -14.3469244181476 +381000 ekin = 0.115331214084463 | erot = 0.57235364183921 | epot = -15.034609273891 | etot = -14.3469244179673 +382000 ekin = 0.10321537865097 | erot = 0.53915391181881 | epot = -14.989293708256 | etot = -14.3469244177862 +383000 ekin = 0.0911105856801128 | erot = 0.509612434988622 | epot = -14.9476474382897 | etot = -14.346924417621 +384000 ekin = 0.0795691746252537 | erot = 0.485785866224381 | epot = -14.9122794583359 | etot = -14.3469244174862 +385000 ekin = 0.0690918445535225 | erot = 0.469299382786904 | epot = -14.8853156447332 | etot = -14.3469244173928 +386000 ekin = 0.0600895827757213 | erot = 0.461209475325876 | epot = -14.8682234754498 | etot = -14.3469244173482 +387000 ekin = 0.0528572991244495 | erot = 0.461920644400107 | epot = -14.8617023608789 | etot = -14.3469244173543 +388000 ekin = 0.047560287585771 | erot = 0.471160339151584 | epot = -14.8656450441469 | etot = -14.3469244174095 +389000 ekin = 0.044233214294733 | erot = 0.488011846668819 | epot = -14.8791694784717 | etot = -14.3469244175081 +390000 ekin = 0.0427903152356174 | erot = 0.511001238204232 | epot = -14.9007159710801 | etot = -14.3469244176402 +391000 ekin = 0.0430449170534443 | erot = 0.53823170519533 | epot = -14.9282010400423 | etot = -14.3469244177935 +392000 ekin = 0.0447361625963406 | erot = 0.5675561453319 | epot = -14.9592167258818 | etot = -14.3469244179535 +393000 ekin = 0.0475607096272221 | erot = 0.596776041972813 | epot = -14.9912611697046 | etot = -14.3469244181046 +394000 ekin = 0.0512069287218801 | erot = 0.623851099250526 | epot = -15.0219824462045 | etot = -14.3469244182321 +395000 ekin = 0.0553886021369217 | erot = 0.647099946281103 | epot = -15.0494129667409 | etot = -14.3469244183229 +396000 ekin = 0.0598743868294064 | erot = 0.665368586113081 | epot = -15.0721673913108 | etot = -14.3469244183683 +397000 ekin = 0.0645086995034675 | erot = 0.678142019040192 | epot = -15.089575136909 | etot = -14.3469244183653 +398000 ekin = 0.0692197654027486 | erot = 0.685577719913685 | epot = -15.1017219036342 | etot = -14.3469244183178 +399000 ekin = 0.0740118807177745 | erot = 0.688448732591592 | epot = -15.1093850315457 | etot = -14.3469244182363 +400000 ekin = 0.0789416613688762 | erot = 0.687998613171046 | epot = -15.113864692677 | etot = -14.3469244181371 +401000 ekin = 0.0840817686153298 | erot = 0.685727586566327 | epot = -15.1167337732205 | etot = -14.3469244180388 +402000 ekin = 0.0894792621838438 | erot = 0.683144574427066 | epot = -15.1195482545704 | etot = -14.3469244179595 +403000 ekin = 0.0951179748996143 | erot = 0.681528389125628 | epot = -15.123570781938 | etot = -14.3469244179128 +404000 ekin = 0.100894050572216 | erot = 0.681740145399928 | epot = -15.1295586138778 | etot = -14.3469244179056 +405000 ekin = 0.106610814461294 | erot = 0.684117651405785 | epot = -15.1376528838048 | etot = -14.3469244179377 +406000 ekin = 0.111994303355677 | erot = 0.688464349245309 | epot = -15.1473830706025 | etot = -14.3469244180015 +407000 ekin = 0.116725689202197 | erot = 0.694125592501893 | epot = -15.1577756997891 | etot = -14.346924418085 +408000 ekin = 0.120483171673808 | erot = 0.70012912735829 | epot = -15.1675367172064 | etot = -14.3469244181743 +409000 ekin = 0.122984721160187 | erot = 0.705358232961645 | epot = -15.1752673723777 | etot = -14.3469244182559 +410000 ekin = 0.124024338250999 | erot = 0.708725908132944 | epot = -15.1796746647027 | etot = -14.3469244183187 +411000 ekin = 0.123497397483567 | erot = 0.709325001049245 | epot = -15.1797468168885 | etot = -14.3469244183557 +412000 ekin = 0.121413915053645 | erot = 0.70653902750845 | epot = -15.1748773609246 | etot = -14.3469244183625 +413000 ekin = 0.117901127418718 | erot = 0.700108267267422 | epot = -15.1649338130246 | etot = -14.3469244183385 +414000 ekin = 0.11319799051078 | erot = 0.690153157434291 | epot = -15.1502755662303 | etot = -14.3469244182852 +415000 ekin = 0.107644078644696 | erot = 0.677161003058717 | epot = -15.1317294999101 | etot = -14.3469244182066 +416000 ekin = 0.101664294710813 | erot = 0.661942905150399 | epot = -15.1105316179693 | etot = -14.3469244181081 +417000 ekin = 0.0957494455046258 | erot = 0.645566772726479 | epot = -15.0882406362274 | etot = -14.3469244179963 +418000 ekin = 0.0904317410580079 | erot = 0.629270869535282 | epot = -15.0666270284728 | etot = -14.3469244178795 +419000 ekin = 0.0862541135318199 | erot = 0.614361830361246 | epot = -15.04754036166 | etot = -14.3469244177669 +420000 ekin = 0.0837330741882287 | erot = 0.602102073181964 | epot = -15.0327595650387 | etot = -14.3469244176685 +421000 ekin = 0.0833164364516775 | erot = 0.5935938071396 | epot = -15.0238346611851 | etot = -14.3469244175938 +422000 ekin = 0.0853391470293219 | erot = 0.5896695025995 | epot = -15.0219330671803 | etot = -14.3469244175515 +423000 ekin = 0.0899820898393602 | erot = 0.59080060678266 | epot = -15.0277071141698 | etot = -14.3469244175478 +424000 ekin = 0.0972395529944973 | erot = 0.597036529978052 | epot = -15.0412005005577 | etot = -14.3469244175852 +425000 ekin = 0.106900814917864 | erot = 0.607984093887743 | epot = -15.061809326468 | etot = -14.3469244176624 +426000 ekin = 0.118550040287098 | erot = 0.622833901306544 | epot = -15.0883083593673 | etot = -14.3469244177737 +427000 ekin = 0.131586638092249 | erot = 0.64043503057188 | epot = -15.1189460865731 | etot = -14.346924417909 +428000 ekin = 0.145265790434443 | erot = 0.659413796734615 | epot = -15.1516040052241 | etot = -14.346924418055 +429000 ekin = 0.158756374946452 | erot = 0.67832672276466 | epot = -15.1840075159076 | etot = -14.3469244181965 +430000 ekin = 0.171211270530902 | erot = 0.695832893671577 | epot = -15.2139685825197 | etot = -14.3469244183172 +431000 ekin = 0.181843275383276 | erot = 0.710867042728096 | epot = -15.2396347365141 | etot = -14.3469244184028 +432000 ekin = 0.189998750743598 | erot = 0.722792586924437 | epot = -15.2597157561101 | etot = -14.346924418442 +433000 ekin = 0.19522078426971 | erot = 0.731513948852551 | epot = -15.2736591515503 | etot = -14.346924418428 +434000 ekin = 0.197294266591538 | erot = 0.73753030901829 | epot = -15.2817489939703 | etot = -14.3469244183604 +435000 ekin = 0.196266847360281 | erot = 0.741918505880823 | epot = -15.2851097714865 | etot = -14.3469244182454 +436000 ekin = 0.192442210029315 | erot = 0.746240673062101 | epot = -15.2856073011867 | etot = -14.3469244180953 +437000 ekin = 0.186345241732515 | erot = 0.752381342914007 | epot = -15.2856510025741 | etot = -14.3469244179276 +438000 ekin = 0.178662092726232 | erot = 0.762327782943694 | epot = -15.2879142934335 | etot = -14.3469244177636 +439000 ekin = 0.17016135956115 | erot = 0.777914949538288 | epot = -15.295000726725 | etot = -14.3469244176255 +440000 ekin = 0.161605248608764 | erot = 0.800561746501099 | epot = -15.3090914126447 | etot = -14.3469244175348 +441000 ekin = 0.153661240495339 | erot = 0.83102793603433 | epot = -15.3316135940382 | etot = -14.3469244175086 +442000 ekin = 0.146825265044459 | erot = 0.869221151176192 | epot = -15.3629708337788 | etot = -14.3469244175582 +443000 ekin = 0.141366602710266 | erot = 0.914081142719003 | epot = -15.4023721631159 | etot = -14.3469244176866 +444000 ekin = 0.137302628963005 | erot = 0.963563533980282 | epot = -15.4477905808308 | etot = -14.3469244178875 +445000 ekin = 0.134408181320895 | erot = 1.01473749784742 | epot = -15.4960700973132 | etot = -14.3469244181449 +446000 ekin = 0.13225996666392 | erot = 1.06400043875315 | epot = -15.5431848238509 | etot = -14.3469244184338 +447000 ekin = 0.130311464653624 | erot = 1.10739806752599 | epot = -15.5846339509023 | etot = -14.3469244187227 +448000 ekin = 0.12798889726659 | erot = 1.14102151551162 | epot = -15.6159348317557 | etot = -14.3469244189775 +449000 ekin = 0.124794899233465 | erot = 1.1614371453047 | epot = -15.6331564637039 | etot = -14.3469244191657 +450000 ekin = 0.120404446602132 | erot = 1.16609338154398 | epot = -15.6334222474074 | etot = -14.3469244192613 +451000 ekin = 0.114738061463774 | erot = 1.15364610979049 | epot = -15.6153085905035 | etot = -14.3469244192492 +452000 ekin = 0.108000492817552 | erot = 1.12415236034936 | epot = -15.5790772722942 | etot = -14.3469244191272 +453000 ekin = 0.100678493561794 | erot = 1.07910067864139 | epot = -15.5267035911103 | etot = -14.3469244189071 +454000 ekin = 0.0934978660241433 | erot = 1.02127216486139 | epot = -15.4616944494976 | etot = -14.3469244186121 +455000 ekin = 0.0873461925420581 | erot = 0.95445274350021 | epot = -15.3887233543163 | etot = -14.3469244182741 +456000 ekin = 0.0831722768541437 | erot = 0.883038567648375 | epot = -15.3131352624311 | etot = -14.3469244179286 +457000 ekin = 0.0818755146305224 | erot = 0.811588179198803 | epot = -15.2403881114404 | etot = -14.3469244176111 +458000 ekin = 0.0841981707962297 | erot = 0.74437597447614 | epot = -15.1754985626249 | etot = -14.3469244173526 +459000 ekin = 0.0906315327463882 | erot = 0.68499377387045 | epot = -15.1225497237944 | etot = -14.3469244171775 +460000 ekin = 0.101344146876463 | erot = 0.636035004300199 | epot = -15.0843035682787 | etot = -14.3469244171021 +461000 ekin = 0.116137775434017 | erot = 0.598883515116714 | epot = -15.0619457076837 | etot = -14.346924417133 +462000 ekin = 0.134434869358704 | erot = 0.573619289001231 | epot = -15.0549785756275 | etot = -14.3469244172675 +463000 ekin = 0.155300219312907 | erot = 0.559046950834997 | epot = -15.0612715876407 | etot = -14.3469244174928 +464000 ekin = 0.177498486933337 | erot = 0.55284850054 | epot = -15.0772714052594 | etot = -14.3469244177861 +465000 ekin = 0.199587692529324 | erot = 0.551856217207178 | epot = -15.0983683278522 | etot = -14.3469244181157 +466000 ekin = 0.220045629618683 | erot = 0.552432282960053 | epot = -15.119402331022 | etot = -14.3469244184432 +467000 ekin = 0.237421202166002 | erot = 0.550926938614622 | epot = -15.1352725595074 | etot = -14.3469244187268 +468000 ekin = 0.250496263617208 | erot = 0.544168326958472 | epot = -15.1415890095029 | etot = -14.3469244189272 +469000 ekin = 0.258437141023673 | erot = 0.529919394218364 | epot = -15.135280954256 | etot = -14.3469244190139 +470000 ekin = 0.260910997545775 | erot = 0.507227576531323 | epot = -15.1150629930486 | etot = -14.3469244189715 +471000 ekin = 0.258143065310188 | erot = 0.476598676504002 | epot = -15.0816661606178 | etot = -14.3469244188036 +472000 ekin = 0.250898178417496 | erot = 0.439950839575144 | epot = -15.0377734365261 | etot = -14.3469244185335 +473000 ekin = 0.240383485609106 | erot = 0.40034476587813 | epot = -14.9876526696881 | etot = -14.3469244182008 +474000 ekin = 0.228085697454696 | erot = 0.361532214769215 | epot = -14.9365423300781 | etot = -14.3469244178542 +475000 ekin = 0.215570863266242 | erot = 0.327402773162222 | epot = -14.8898980539706 | etot = -14.3469244175421 +476000 ekin = 0.204282648546608 | erot = 0.301427047945914 | epot = -14.8526341137979 | etot = -14.3469244173053 +477000 ekin = 0.195373760469363 | erot = 0.286188346067294 | epot = -14.828486523707 | etot = -14.3469244171703 +478000 ekin = 0.189595360004425 | erot = 0.283068851182312 | epot = -14.8195886283342 | etot = -14.3469244171475 +479000 ekin = 0.187254822496236 | erot = 0.292120836569126 | epot = -14.8263000762967 | etot = -14.3469244172314 +480000 ekin = 0.188237989218828 | erot = 0.312119961776008 | epot = -14.8472823683987 | etot = -14.3469244174038 +481000 ekin = 0.192081906762714 | erot = 0.34077354796858 | epot = -14.8797798723688 | etot = -14.3469244176375 +482000 ekin = 0.198079382548341 | erot = 0.375043377400448 | epot = -14.920047177849 | etot = -14.3469244179002 +483000 ekin = 0.205396622239683 | erot = 0.411537110953562 | epot = -14.9638581513521 | etot = -14.3469244181589 +484000 ekin = 0.213187790726448 | erot = 0.446920932806706 | epot = -15.0070331419161 | etot = -14.346924418383 +485000 ekin = 0.220693806587787 | erot = 0.478306433263133 | epot = -15.0459246583987 | etot = -14.3469244185477 +486000 ekin = 0.227316225222646 | erot = 0.503567671705208 | epot = -15.0778083155654 | etot = -14.3469244186376 +487000 ekin = 0.232660702044115 | erot = 0.521551935828185 | epot = -15.1011370565191 | etot = -14.3469244186468 +488000 ekin = 0.236548503149987 | erot = 0.532161279879563 | epot = -15.11563420161 | etot = -14.3469244185804 +489000 ekin = 0.238998762650276 | erot = 0.536300398518378 | epot = -15.1222235796208 | etot = -14.3469244184522 +490000 ekin = 0.240188080903778 | erot = 0.535706176039632 | epot = -15.1228186752257 | etot = -14.3469244182823 +491000 ekin = 0.240396764866776 | erot = 0.532690680462494 | epot = -15.1200118634228 | etot = -14.3469244180936 +492000 ekin = 0.239951856958563 | erot = 0.529838724188846 | epot = -15.1167149990561 | etot = -14.3469244179087 +493000 ekin = 0.239175917302121 | erot = 0.529702008444604 | epot = -15.1158023434943 | etot = -14.3469244177475 +494000 ekin = 0.238347726860546 | erot = 0.534525476045914 | epot = -15.1197976205313 | etot = -14.3469244176248 +495000 ekin = 0.237677483583008 | erot = 0.546030692034511 | epot = -15.1306325931675 | etot = -14.3469244175499 +496000 ekin = 0.237295619365414 | erot = 0.565269180487515 | epot = -15.1494892173801 | etot = -14.3469244175271 +497000 ekin = 0.237251894065871 | erot = 0.592548383913737 | epot = -15.1767246955357 | etot = -14.3469244175561 +498000 ekin = 0.237520434079024 | erot = 0.627425824100472 | epot = -15.2118706758123 | etot = -14.3469244176328 +499000 ekin = 0.238006973946522 | erot = 0.668763432281929 | epot = -15.2536948239785 | etot = -14.34692441775 +500000 ekin = 0.238556391934501 | erot = 0.714833185547212 | epot = -15.3003139953799 | etot = -14.3469244178982 +501000 ekin = 0.238960999935278 | erot = 0.763465827220068 | epot = -15.3493512452209 | etot = -14.3469244180656 +502000 ekin = 0.238972056849486 | erot = 0.812235066013613 | epot = -15.3981315411011 | etot = -14.346924418238 +503000 ekin = 0.238317793924513 | erot = 0.858668972360499 | epot = -15.4439111846848 | etot = -14.3469244183998 +504000 ekin = 0.23673039327623 | erot = 0.900477639827046 | epot = -15.4841324516374 | etot = -14.3469244185342 +505000 ekin = 0.233981919601699 | erot = 0.935781715532735 | epot = -15.5166880537598 | etot = -14.3469244186253 +506000 ekin = 0.229925810338915 | erot = 0.963321185140507 | epot = -15.5401714141393 | etot = -14.3469244186599 +507000 ekin = 0.224537203645848 | erot = 0.982619578770235 | epot = -15.5540812010456 | etot = -14.3469244186295 +508000 ekin = 0.217943210959912 | erot = 0.994077531959309 | epot = -15.5589451614521 | etot = -14.3469244185329 +509000 ekin = 0.210434042691606 | erot = 0.998973006986666 | epot = -15.5563314680557 | etot = -14.3469244183774 +510000 ekin = 0.202448012680669 | erot = 0.999354138113959 | epot = -15.5487265689739 | etot = -14.3469244181793 +511000 ekin = 0.194527671481111 | erot = 0.997824031744647 | epot = -15.5392761211881 | etot = -14.3469244179624 +512000 ekin = 0.18724994097685 | erot = 0.997233093917109 | epot = -15.5314074526496 | etot = -14.3469244177557 +513000 ekin = 0.181139044797627 | erot = 1.00031079785467 | epot = -15.5283742602419 | etot = -14.3469244175896 +514000 ekin = 0.176575927370165 | erot = 1.00928206444475 | epot = -15.5327824093064 | etot = -14.3469244174915 +515000 ekin = 0.173720427140174 | erot = 1.02552067338133 | epot = -15.5461655180028 | etot = -14.3469244174813 +516000 ekin = 0.172461776181425 | erot = 1.04929132159717 | epot = -15.5686775153465 | etot = -14.3469244175679 +517000 ekin = 0.172408822942237 | erot = 1.07962251653748 | epot = -15.5989557572272 | etot = -14.3469244177475 +518000 ekin = 0.172924441767698 | erot = 1.11433555495606 | epot = -15.6341844147271 | etot = -14.3469244180033 +519000 ekin = 0.173200465503224 | erot = 1.15023303425121 | epot = -15.670357918062 | etot = -14.3469244183075 +520000 ekin = 0.172362101953705 | erot = 1.18342723816578 | epot = -15.7027137587447 | etot = -14.3469244186253 +521000 ekin = 0.169585859108088 | erot = 1.20976804455279 | epot = -15.7262783225796 | etot = -14.3469244189187 +522000 ekin = 0.164213410208025 | erot = 1.22531494112808 | epot = -15.7364527704889 | etot = -14.3469244191528 +523000 ekin = 0.155845518678509 | erot = 1.22679069573348 | epot = -15.7295606337113 | etot = -14.3469244192993 +524000 ekin = 0.144404295715583 | erot = 1.21195660058682 | epot = -15.7032853156433 | etot = -14.3469244193409 +525000 ekin = 0.130157504905903 | erot = 1.17986112061922 | epot = -15.6569430447978 | etot = -14.3469244192727 +526000 ekin = 0.113704203521295 | erot = 1.13093365854664 | epot = -15.5915622811704 | etot = -14.3469244191025 +527000 ekin = 0.095925807575272 | erot = 1.06691949594885 | epot = -15.5097697223725 | etot = -14.3469244188483 +528000 ekin = 0.077910106115969 | erot = 0.990675782337399 | epot = -15.4155103069897 | etot = -14.3469244185363 +529000 ekin = 0.0608575980090436 | erot = 0.905866582776888 | epot = -15.313648598982 | etot = -14.3469244181961 +530000 ekin = 0.0459798810427651 | erot = 0.816603930990086 | epot = -15.2095082298901 | etot = -14.3469244178573 +531000 ekin = 0.0343990434040901 | erot = 0.727080882350878 | epot = -15.1084043433022 | etot = -14.3469244175472 +532000 ekin = 0.0270555645033916 | erot = 0.641233888615587 | epot = -15.0152138704075 | etot = -14.3469244172885 +533000 ekin = 0.0246305655474071 | erot = 0.562459309045483 | epot = -14.9340142916911 | etot = -14.3469244170982 +534000 ekin = 0.0274866683836824 | erot = 0.493396546801479 | epot = -14.8678076321726 | etot = -14.3469244169875 +535000 ekin = 0.0356303847998211 | erot = 0.435781057436022 | epot = -14.8183358591979 | etot = -14.3469244169621 +536000 ekin = 0.0486979191122143 | erot = 0.39036558598641 | epot = -14.785987922121 | etot = -14.3469244170224 +537000 ekin = 0.065965503763685 | erot = 0.356907188878337 | epot = -14.7697971098051 | etot = -14.3469244171631 +538000 ekin = 0.086384809197929 | erot = 0.334219495559015 | epot = -14.76752872213 | etot = -14.3469244173731 +539000 ekin = 0.10864338627031 | erot = 0.320292174187798 | epot = -14.775859978094 | etot = -14.3469244176359 +540000 ekin = 0.131249213055521 | erot = 0.312480307446362 | epot = -14.7906539384306 | etot = -14.3469244179287 +541000 ekin = 0.152636875855698 | erot = 0.307763185870387 | epot = -14.8073244799499 | etot = -14.3469244182238 +542000 ekin = 0.171290463513615 | erot = 0.303063622949482 | epot = -14.8212785049531 | etot = -14.34692441849 +543000 ekin = 0.185874956793889 | erot = 0.295605761131321 | epot = -14.8284051366212 | etot = -14.346924418696 +544000 ekin = 0.195364294845753 | erot = 0.283274234004981 | epot = -14.8255629476648 | etot = -14.346924418814 +545000 ekin = 0.199151398530887 | erot = 0.264925239592394 | epot = -14.8110010569486 | etot = -14.3469244188254 +546000 ekin = 0.197124393914403 | erot = 0.24059588736862 | epot = -14.7846447000066 | etot = -14.3469244187236 +547000 ekin = 0.189695007814589 | erot = 0.21156583372377 | epot = -14.7481852600556 | etot = -14.3469244185173 +548000 ekin = 0.177769888129208 | erot = 0.180245046599937 | epot = -14.7049393529589 | etot = -14.3469244182298 +549000 ekin = 0.16266302917685 | erot = 0.149890061379893 | epot = -14.6594775084539 | etot = -14.3469244178971 +550000 ekin = 0.145956570100598 | erot = 0.124182157904565 | epot = -14.6170631455677 | etot = -14.3469244175625 +551000 ekin = 0.129326514089365 | erot = 0.106727600890966 | epot = -14.5829785322504 | etot = -14.3469244172701 +552000 ekin = 0.114357477474564 | erot = 0.100556522954593 | epot = -14.5618384174868 | etot = -14.3469244170577 +553000 ekin = 0.102374280659142 | erot = 0.107699390859736 | epot = -14.5569980884701 | etot = -14.3469244169512 +554000 ekin = 0.0943162990956129 | erot = 0.128907295096499 | epot = -14.5701480111527 | etot = -14.3469244169606 +555000 ekin = 0.0906725918929337 | erot = 0.163556779546722 | epot = -14.6011537885186 | etot = -14.3469244170789 +556000 ekin = 0.0914834923911343 | erot = 0.209746941881923 | epot = -14.6481548515583 | etot = -14.3469244172852 +557000 ekin = 0.0964009180928665 | erot = 0.264563511851479 | epot = -14.7078888474925 | etot = -14.3469244175482 +558000 ekin = 0.104789034991775 | erot = 0.324458991104794 | epot = -14.7761724439293 | etot = -14.3469244178327 +559000 ekin = 0.115841939748981 | erot = 0.385684800893353 | epot = -14.8484511587474 | etot = -14.346924418105 +560000 ekin = 0.128696380503799 | erot = 0.44471191700786 | epot = -14.9203327158489 | etot = -14.3469244183373 +561000 ekin = 0.142523705870713 | erot = 0.49858801600152 | epot = -14.9880361403816 | etot = -14.3469244185094 +562000 ekin = 0.1565934562145 | erot = 0.545196775380816 | epot = -15.0487146502062 | etot = -14.3469244186108 +563000 ekin = 0.170308585592273 | erot = 0.583403578337399 | epot = -15.1006365825693 | etot = -14.3469244186396 +564000 ekin = 0.18321748623112 | erot = 0.613087835579075 | epot = -15.1432297404111 | etot = -14.3469244186009 +565000 ekin = 0.195010240961832 | erot = 0.635073762668721 | epot = -15.177008422136 | etot = -14.3469244185055 +566000 ekin = 0.205506233826881 | erot = 0.650978590094349 | epot = -15.2034092422891 | etot = -14.3469244183679 +567000 ekin = 0.214638276249293 | erot = 0.6630005270275 | epot = -15.2245632214817 | etot = -14.3469244182049 +568000 ekin = 0.222435784248085 | erot = 0.673669364069866 | epot = -15.243029566352 | etot = -14.3469244180341 +569000 ekin = 0.229007234538369 | erot = 0.685581451183843 | epot = -15.261513103595 | etot = -14.3469244178728 +570000 ekin = 0.234520832907631 | erot = 0.701138855599226 | epot = -15.282584106244 | etot = -14.3469244177372 +571000 ekin = 0.239182304447501 | erot = 0.722310411499299 | epot = -15.308417133588 | etot = -14.3469244176412 +572000 ekin = 0.243209725855632 | erot = 0.750430341158019 | epot = -15.3405644846095 | etot = -14.3469244175959 +573000 ekin = 0.246806781537266 | erot = 0.786048057771884 | epot = -15.3797792569175 | etot = -14.3469244176083 +574000 ekin = 0.250137089246565 | erot = 0.828840420044578 | epot = -15.425901926972 | etot = -14.3469244176809 +575000 ekin = 0.253302857742535 | erot = 0.87759488103316 | epot = -15.4778221565866 | etot = -14.3469244178109 +576000 ekin = 0.2563309777914 | erot = 0.930268498666296 | epot = -15.5335238944478 | etot = -14.3469244179901 +577000 ekin = 0.259168857649401 | erot = 0.98412351746053 | epot = -15.590216793315 | etot = -14.3469244182051 +578000 ekin = 0.261691188332533 | erot = 1.03593507469755 | epot = -15.6445506814678 | etot = -14.3469244184377 +579000 ekin = 0.263717651276093 | erot = 1.08226050988318 | epot = -15.692902579826 | etot = -14.3469244186668 +580000 ekin = 0.265040534644355 | erot = 1.11975297152557 | epot = -15.7317179250387 | etot = -14.3469244188688 +581000 ekin = 0.265460313111975 | erot = 1.14549506669129 | epot = -15.757879798824 | etot = -14.3469244190207 +582000 ekin = 0.264826334384261 | erot = 1.15732209052325 | epot = -15.7690728440095 | etot = -14.346924419102 +583000 ekin = 0.26307865709079 | erot = 1.15410006606648 | epot = -15.764103142255 | etot = -14.3469244190978 +584000 ekin = 0.260285706365568 | erot = 1.13592264363151 | epot = -15.7431327689976 | etot = -14.3469244190006 +585000 ekin = 0.256670916922092 | erot = 1.10419391679356 | epot = -15.7077892525286 | etot = -14.346924418813 +586000 ekin = 0.252620441172396 | erot = 1.06157212347406 | epot = -15.6611169831952 | etot = -14.3469244185488 +587000 ekin = 0.248664169498034 | erot = 1.01176225350674 | epot = -15.607350841238 | etot = -14.3469244182332 +588000 ekin = 0.245424706501528 | erot = 0.959163416163238 | epot = -15.5515125405659 | etot = -14.3469244179011 +589000 ekin = 0.243534199191476 | erot = 0.908398234864948 | epot = -15.4988568516501 | etot = -14.3469244175937 +590000 ekin = 0.243526748717424 | erot = 0.863774112263992 | epot = -15.4542252783341 | etot = -14.3469244173527 +591000 ekin = 0.245722962789571 | erot = 0.828745967372248 | epot = -15.4213933473757 | etot = -14.3469244172139 +592000 ekin = 0.250130189567121 | erot = 0.805461640946941 | epot = -15.4025162477146 | etot = -14.3469244172005 +593000 ekin = 0.256383888757488 | erot = 0.794469096778417 | epot = -15.3977774028532 | etot = -14.3469244173173 +594000 ekin = 0.263750271694276 | erot = 0.794645382562292 | epot = -15.4053200718053 | etot = -14.3469244175488 +595000 ekin = 0.271198053373822 | erot = 0.803372048306826 | epot = -15.4214945195412 | etot = -14.3469244178605 +596000 ekin = 0.277531051440795 | erot = 0.816936839132285 | epot = -15.4413923087787 | etot = -14.3469244182057 +597000 ekin = 0.281558433731525 | erot = 0.831097663700909 | epot = -15.4595805159647 | etot = -14.3469244185322 +598000 ekin = 0.282270423359869 | erot = 0.841713504606757 | epot = -15.4709083467595 | etot = -14.3469244187929 +599000 ekin = 0.27898675186272 | erot = 0.84533616383913 | epot = -15.4712473346541 | etot = -14.3469244189522 +600000 ekin = 0.271452559432116 | erot = 0.839668544619248 | epot = -15.4580455230435 | etot = -14.3469244189922 +601000 ekin = 0.259868771422991 | erot = 0.823825257232144 | epot = -15.4306184475681 | etot = -14.346924418913 +602000 ekin = 0.24485729716994 | erot = 0.798371052787533 | epot = -15.3901527686892 | etot = -14.3469244187318 +603000 ekin = 0.227372355912785 | erot = 0.76515201473573 | epot = -15.3394487891266 | etot = -14.346924418478 +604000 ekin = 0.208575952050414 | erot = 0.726965290770292 | epot = -15.2824656610089 | etot = -14.3469244181882 +605000 ekin = 0.189697683439992 | erot = 0.687130687493667 | epot = -15.2237527888339 | etot = -14.3469244179002 +606000 ekin = 0.171897520891157 | erot = 0.649031048649582 | epot = -15.1678529871894 | etot = -14.3469244176487 +607000 ekin = 0.156146370422772 | erot = 0.615680797800211 | epot = -15.1187515856849 | etot = -14.346924417462 +608000 ekin = 0.143134591349864 | erot = 0.589368054310292 | epot = -15.0794270630192 | etot = -14.3469244173591 +609000 ekin = 0.133214329826097 | erot = 0.571400152943458 | epot = -15.0515389001191 | etot = -14.3469244173495 +610000 ekin = 0.126378152296049 | erot = 0.561968702239802 | epot = -15.0352712719686 | etot = -14.3469244174328 +611000 ekin = 0.122274092961731 | erot = 0.560139915712681 | epot = -15.0293384262729 | etot = -14.3469244175985 +612000 ekin = 0.120255497296632 | erot = 0.563968233602553 | epot = -15.0311481487263 | etot = -14.3469244178271 +613000 ekin = 0.119462359716199 | erot = 0.570724310805632 | epot = -15.0371110886132 | etot = -14.3469244180914 +614000 ekin = 0.11892866477041 | erot = 0.577220176547794 | epot = -15.0430732596768 | etot = -14.3469244183586 +615000 ekin = 0.117707293778222 | erot = 0.580203669333384 | epot = -15.0448353817051 | etot = -14.3469244185935 +616000 ekin = 0.11500059878294 | erot = 0.576781930408054 | epot = -15.0387069479537 | etot = -14.3469244187628 +617000 ekin = 0.11028158115354 | erot = 0.56482279696564 | epot = -15.0220287969588 | etot = -14.3469244188397 +618000 ekin = 0.103388958214737 | erot = 0.543277837510881 | epot = -14.993591214534 | etot = -14.3469244188084 +619000 ekin = 0.0945804781792638 | erot = 0.512375725790605 | epot = -14.953880622637 | etot = -14.3469244186671 +620000 ekin = 0.0845333131447841 | erot = 0.473651397419123 | epot = -14.9051091289927 | etot = -14.3469244184288 +621000 ekin = 0.0742878340024332 | erot = 0.429802615451991 | epot = -14.8510148675738 | etot = -14.3469244181194 +622000 ekin = 0.0651400009683425 | erot = 0.384394825841369 | epot = -14.7964592445837 | etot = -14.346924417774 +623000 ekin = 0.0584957371455243 | erot = 0.341459378117345 | epot = -14.7468795326947 | etot = -14.3469244174318 +624000 ekin = 0.0557059338792012 | erot = 0.305042888810307 | epot = -14.7076732398207 | etot = -14.3469244171312 +625000 ekin = 0.0579021941241654 | erot = 0.278764856622715 | epot = -14.6835914676523 | etot = -14.3469244169054 +626000 ekin = 0.0658515285255157 | erot = 0.26542985825695 | epot = -14.6782058035628 | etot = -14.3469244167803 +627000 ekin = 0.0798445088372571 | erot = 0.266726170356848 | epot = -14.6934950959663 | etot = -14.3469244167722 +628000 ekin = 0.0996275259196981 | erot = 0.283030669479449 | epot = -14.7295826122859 | etot = -14.3469244168868 +629000 ekin = 0.124386694012183 | erot = 0.313333404433932 | epot = -14.7846445155645 | etot = -14.3469244171184 +630000 ekin = 0.15278829504572 | erot = 0.355293032977392 | epot = -14.8550057454722 | etot = -14.3469244174491 +631000 ekin = 0.183077254825333 | erot = 0.405431674787067 | epot = -14.9354333474606 | etot = -14.3469244178482 +632000 ekin = 0.213229698471244 | erot = 0.45946908883196 | epot = -15.0196232055782 | etot = -14.3469244182749 +633000 ekin = 0.241147793002694 | erot = 0.512778204594398 | epot = -15.1008504162782 | etot = -14.3469244186812 +634000 ekin = 0.264876100279238 | erot = 0.560918618938792 | epot = -15.1727191382365 | etot = -14.3469244190185 +635000 ekin = 0.28281125687854 | erot = 0.600178912724925 | epot = -15.229914588849 | etot = -14.3469244192455 +636000 ekin = 0.293874125362857 | erot = 0.628042927810029 | epot = -15.2688414725081 | etot = -14.3469244193352 +637000 ekin = 0.297617675634503 | erot = 0.643498371736886 | epot = -15.288040466651 | etot = -14.3469244192796 +638000 ekin = 0.294254493534788 | erot = 0.647130893497452 | epot = -15.2883098061239 | etot = -14.3469244190916 +639000 ekin = 0.284602274207054 | erot = 0.640987351927356 | epot = -15.2725140449356 | etot = -14.3469244188012 +640000 ekin = 0.269959892627624 | erot = 0.628236433359197 | epot = -15.2451207444375 | etot = -14.3469244184506 +641000 ekin = 0.2519369605318 | erot = 0.612690196722905 | epot = -15.2115515753413 | etot = -14.3469244180866 +642000 ekin = 0.232264202589624 | erot = 0.598268079883848 | epot = -15.1774567002272 | etot = -14.3469244177537 +643000 ekin = 0.212610653926947 | erot = 0.588483946514128 | epot = -15.1480190179298 | etot = -14.3469244174887 +644000 ekin = 0.194428295941573 | erot = 0.586021473074767 | epot = -15.1273741863334 | etot = -14.3469244173171 +645000 ekin = 0.178837566046766 | erot = 0.592440930349929 | epot = -15.1182029136484 | etot = -14.3469244172517 +646000 ekin = 0.166560126666845 | erot = 0.608037924173851 | epot = -15.1215224681331 | etot = -14.3469244172924 +647000 ekin = 0.157899494968822 | erot = 0.631855962961677 | epot = -15.1366798753582 | etot = -14.3469244174277 +648000 ekin = 0.15276593954705 | erot = 0.661840866051812 | epot = -15.1615312232349 | etot = -14.3469244176361 +649000 ekin = 0.150739200875292 | erot = 0.695115007679396 | epot = -15.1927786264431 | etot = -14.3469244178885 +650000 ekin = 0.151160604971461 | erot = 0.728341498992535 | epot = -15.2264265221155 | etot = -14.3469244181515 +651000 ekin = 0.153244558298055 | erot = 0.758141397130485 | epot = -15.2583103738191 | etot = -14.3469244183906 +652000 ekin = 0.156197976355512 | erot = 0.78152074655823 | epot = -15.2846431414875 | etot = -14.3469244185738 +653000 ekin = 0.159334925368645 | erot = 0.796259731164201 | epot = -15.3025190752083 | etot = -14.3469244186755 +654000 ekin = 0.16217296252702 | erot = 0.801215294898595 | epot = -15.3103126761064 | etot = -14.3469244186807 +655000 ekin = 0.164497935239694 | erot = 0.796493332857779 | epot = -15.3079156866848 | etot = -14.3469244185873 +656000 ekin = 0.166386096431217 | erot = 0.783458518413543 | epot = -15.2967690332522 | etot = -14.3469244184074 +657000 ekin = 0.168176976662837 | erot = 0.764569346157309 | epot = -15.279670740987 | etot = -14.3469244181668 +658000 ekin = 0.17039770032017 | erot = 0.74305150835272 | epot = -15.2603736265744 | etot = -14.3469244179015 +659000 ekin = 0.173648581465662 | erot = 0.722450537877956 | epot = -15.2430235369962 | etot = -14.3469244176526 +660000 ekin = 0.178468962992599 | erot = 0.706129018056122 | epot = -15.2315223985079 | etot = -14.3469244174591 +661000 ekin = 0.185208595892478 | erot = 0.696788051169268 | epot = -15.2289210644131 | etot = -14.3469244173514 +662000 ekin = 0.193930727234779 | erot = 0.696091854236871 | epot = -15.2369469988169 | etot = -14.3469244173453 +663000 ekin = 0.204367218060966 | erot = 0.70445669455496 | epot = -15.2557483300563 | etot = -14.3469244174404 +664000 ekin = 0.215934533016345 | erot = 0.721034254285407 | epot = -15.283893204922 | etot = -14.3469244176203 +665000 ekin = 0.227805649873453 | erot = 0.74388264346815 | epot = -15.3186127111983 | etot = -14.3469244178567 +666000 ekin = 0.239021090391286 | erot = 0.770285105401298 | epot = -15.3562306139078 | etot = -14.3469244181152 +667000 ekin = 0.248615764520435 | erot = 0.797154715972158 | epot = -15.3926948988534 | etot = -14.3469244183608 +668000 ekin = 0.255738339020375 | erot = 0.821456607849225 | epot = -15.4241193654332 | etot = -14.3469244185636 +669000 ekin = 0.259745215407982 | erot = 0.840586308610648 | epot = -15.4472559427203 | etot = -14.3469244187016 +670000 ekin = 0.260259302337275 | erot = 0.852659232368272 | epot = -15.4598429534686 | etot = -14.3469244187631 +671000 ekin = 0.257191822328181 | erot = 0.85668667156412 | epot = -15.4608029126381 | etot = -14.3469244187458 +672000 ekin = 0.250731480159151 | erot = 0.852633025586079 | epot = -15.4502889244013 | etot = -14.346924418656 +673000 ekin = 0.241308706185903 | erot = 0.841364409284502 | epot = -15.4295975339771 | etot = -14.3469244185066 +674000 ekin = 0.229543611738545 | erot = 0.824508930382631 | epot = -15.4009769604359 | etot = -14.3469244183147 +675000 ekin = 0.21618551389884 | erot = 0.804253915988916 | epot = -15.3673638479871 | etot = -14.3469244180993 +676000 ekin = 0.202050261765205 | erot = 0.783106159679942 | epot = -15.3320808393257 | etot = -14.3469244178805 +677000 ekin = 0.187959826625743 | erot = 0.763639189602071 | epot = -15.2985234339049 | etot = -14.3469244176771 +678000 ekin = 0.174687148744644 | erot = 0.748247995837009 | epot = -15.2698595620874 | etot = -14.3469244175057 +679000 ekin = 0.162908254718144 | erot = 0.738927758152638 | epot = -15.2487604302512 | etot = -14.3469244173804 +680000 ekin = 0.153163158992442 | erot = 0.73708966168361 | epot = -15.2371772379876 | etot = -14.3469244173115 +681000 ekin = 0.145826889924545 | erot = 0.743424202369179 | epot = -15.236175509599 | etot = -14.3469244173053 +682000 ekin = 0.141091911902677 | erot = 0.75782035231226 | epot = -15.2458366815781 | etot = -14.3469244173631 +683000 ekin = 0.138963021525465 | erot = 0.779347127903904 | epot = -15.265234566911 | etot = -14.3469244174816 +684000 ekin = 0.139265304406919 | erot = 0.806301861646744 | epot = -15.2924915837058 | etot = -14.3469244176522 +685000 ekin = 0.141664887376775 | erot = 0.836326236571009 | epot = -15.3249155418094 | etot = -14.3469244178616 +686000 ekin = 0.145701095536213 | erot = 0.866586556544446 | epot = -15.359212070173 | etot = -14.3469244180923 +687000 ekin = 0.150827461932333 | erot = 0.894008870961704 | epot = -15.3917607512182 | etot = -14.3469244183242 +688000 ekin = 0.156458162520371 | erot = 0.915553022686573 | epot = -15.4189356037427 | etot = -14.3469244185357 +689000 ekin = 0.162016129504987 | erot = 0.928503440877664 | epot = -15.4374439890886 | etot = -14.3469244187059 +690000 ekin = 0.166979376368347 | erot = 0.930749722779555 | epot = -15.4446535179647 | etot = -14.3469244188168 +691000 ekin = 0.170922676962279 | erot = 0.921027745424554 | epot = -15.4388748412416 | etot = -14.3469244188548 +692000 ekin = 0.173552197865484 | erot = 0.899092830131733 | epot = -15.4195694468103 | etot = -14.346924418813 +693000 ekin = 0.174730601614581 | erot = 0.865800562214748 | epot = -15.3874555825214 | etot = -14.346924418692 +694000 ekin = 0.174489559371628 | erot = 0.823078208203094 | epot = -15.3444921860756 | etot = -14.3469244185009 +695000 ekin = 0.17302610537691 | erot = 0.773780052432173 | epot = -15.2937305760662 | etot = -14.3469244182572 +696000 ekin = 0.170679676081271 | erot = 0.721432826038851 | epot = -15.2390369201055 | etot = -14.3469244179854 +697000 ekin = 0.167888643038013 | erot = 0.669891549647603 | epot = -15.1847046104005 | etot = -14.3469244177149 +698000 ekin = 0.165128699997888 | erot = 0.622939720076419 | epot = -15.134992837551 | etot = -14.3469244174767 +699000 ekin = 0.162839911123467 | erot = 0.583878629198758 | epot = -15.0936429576215 | etot = -14.3469244172993 +700000 ekin = 0.161353350471863 | erot = 0.555156579134606 | epot = -15.0634343468111 | etot = -14.3469244172047 +701000 ekin = 0.160830680444391 | erot = 0.538088170965443 | epot = -15.0458432686146 | etot = -14.3469244172048 +702000 ekin = 0.161229599354783 | erot = 0.532705689089627 | epot = -15.0408597057432 | etot = -14.3469244172988 +703000 ekin = 0.162304356524181 | erot = 0.537768810396908 | epot = -15.0469975843944 | etot = -14.3469244174733 +704000 ekin = 0.163643945816252 | erot = 0.550936717333778 | epot = -15.0615050808532 | etot = -14.3469244177032 +705000 ekin = 0.164742579929191 | erot = 0.569081218724734 | epot = -15.0807482166102 | etot = -14.3469244179562 +706000 ekin = 0.165089709514487 | erot = 0.588695429690098 | epot = -15.1007095574025 | etot = -14.3469244181979 +707000 ekin = 0.164262290474625 | erot = 0.606335546055541 | epot = -15.1175222549272 | etot = -14.3469244183971 +708000 ekin = 0.162001599084254 | erot = 0.619028091798221 | epot = -15.127954109413 | etot = -14.3469244185305 +709000 ekin = 0.1582607676937 | erot = 0.624583831397719 | epot = -15.129769017678 | etot = -14.3469244185866 +710000 ekin = 0.153216153375565 | erot = 0.621780461065592 | epot = -15.1219210330063 | etot = -14.3469244185651 +711000 ekin = 0.147243561614094 | erot = 0.610403610247268 | epot = -15.1045715903371 | etot = -14.3469244184758 +712000 ekin = 0.140867020737772 | erot = 0.591162094046961 | epot = -15.0789535331197 | etot = -14.346924418335 +713000 ekin = 0.134691691801855 | erot = 0.565512112748262 | epot = -15.0471282227126 | etot = -14.3469244181625 +714000 ekin = 0.129333141938683 | erot = 0.535432718676072 | epot = -15.0116902785921 | etot = -14.3469244179774 +715000 ekin = 0.12535317884054 | erot = 0.503191834213563 | epot = -14.9754694308508 | etot = -14.3469244177967 +716000 ekin = 0.123208913686365 | erot = 0.471131894053971 | epot = -14.9412652253735 | etot = -14.3469244176332 +717000 ekin = 0.123217924905287 | erot = 0.44149139684168 | epot = -14.9116337392435 | etot = -14.3469244174966 +718000 ekin = 0.12553923918856 | erot = 0.416267194238585 | epot = -14.8887308508197 | etot = -14.3469244173926 +719000 ekin = 0.130167763172394 | erot = 0.397114467377577 | epot = -14.8742066478751 | etot = -14.3469244173251 +720000 ekin = 0.136938829438231 | erot = 0.385277586750781 | epot = -14.8691408334845 | etot = -14.3469244172955 +721000 ekin = 0.145539481867181 | erot = 0.381544797495272 | epot = -14.874008696667 | etot = -14.3469244173045 +722000 ekin = 0.15552377392784 | erot = 0.386221784741772 | epot = -14.8886699760213 | etot = -14.3469244173517 +723000 ekin = 0.166330473602062 | erot = 0.399122490500974 | epot = -14.9123773815383 | etot = -14.3469244174353 +724000 ekin = 0.177302980670958 | erot = 0.419579073648431 | epot = -14.9438064718714 | etot = -14.346924417552 +725000 ekin = 0.187712763032241 | erot = 0.446475746039606 | epot = -14.9811129267682 | etot = -14.3469244176964 +726000 ekin = 0.19678889465585 | erot = 0.478312491518137 | epot = -15.022025804034 | etot = -14.34692441786 +727000 ekin = 0.203756848891585 | erot = 0.513303470559526 | epot = -15.0639847374822 | etot = -14.3469244180311 +728000 ekin = 0.207888979773132 | erot = 0.549510565992896 | epot = -15.1043239639613 | etot = -14.3469244181952 +729000 ekin = 0.208566653148512 | erot = 0.585005172404094 | epot = -15.1404962438889 | etot = -14.3469244183363 +730000 ekin = 0.205349835163558 | erot = 0.618042497994045 | epot = -15.1703167515966 | etot = -14.346924418439 +731000 ekin = 0.198045061959798 | erot = 0.64722531219089 | epot = -15.1921947926417 | etot = -14.346924418491 +732000 ekin = 0.186758945015712 | erot = 0.671631730440149 | epot = -15.2053150939421 | etot = -14.3469244184862 +733000 ekin = 0.171923813347162 | erot = 0.69088646192295 | epot = -15.2097346936952 | etot = -14.3469244184251 +734000 ekin = 0.154285974386584 | erot = 0.705166137264323 | epot = -15.2063765299659 | etot = -14.346924418315 +735000 ekin = 0.134854720817051 | erot = 0.71514291399438 | epot = -15.1969220529799 | etot = -14.3469244181685 +736000 ekin = 0.114819026963798 | erot = 0.721881344922871 | epot = -15.1836247898877 | etot = -14.346924418001 +737000 ekin = 0.0954455467357776 | erot = 0.726707986999819 | epot = -15.169077951564 | etot = -14.3469244178284 +738000 ekin = 0.0779737620590294 | erot = 0.731071415174169 | epot = -15.1559695948988 | etot = -14.3469244176656 +739000 ekin = 0.0635218194571099 | erot = 0.736405153008997 | epot = -15.1468513899911 | etot = -14.346924417525 +740000 ekin = 0.0530115575428054 | erot = 0.74400123480007 | epot = -15.1439372097595 | etot = -14.3469244174166 +741000 ekin = 0.0471159530011675 | erot = 0.754899869513911 | epot = -15.1489402398628 | etot = -14.3469244173477 +742000 ekin = 0.0462284779375642 | erot = 0.769800855100119 | epot = -15.1629537503602 | etot = -14.3469244173225 +743000 ekin = 0.0504521302755007 | erot = 0.789003245792891 | epot = -15.1863797934107 | etot = -14.3469244173423 +744000 ekin = 0.0596055877750071 | erot = 0.81237936395408 | epot = -15.2189093691339 | etot = -14.3469244174048 +745000 ekin = 0.0732441351752416 | erot = 0.83938660290009 | epot = -15.2595551555803 | etot = -14.3469244175049 +746000 ekin = 0.0906931003797519 | erot = 0.869115974387422 | epot = -15.3067334924022 | etot = -14.346924417635 +747000 ekin = 0.111091383695517 | erot = 0.900371380657438 | epot = -15.3583871821387 | etot = -14.3469244177858 +748000 ekin = 0.133442483307756 | erot = 0.931769717474686 | epot = -15.4121366187293 | etot = -14.3469244179468 +749000 ekin = 0.156670445870663 | erot = 0.961850214776556 | epot = -15.465445078755 | etot = -14.3469244181078 +750000 ekin = 0.179678432559661 | erot = 0.989182079581631 | epot = -15.5157849304002 | etot = -14.3469244182589 +751000 ekin = 0.201407869410947 | erot = 1.01246186238928 | epot = -15.5607941501915 | etot = -14.3469244183913 +752000 ekin = 0.220896116993343 | erot = 1.03059489486268 | epot = -15.5984154303539 | etot = -14.3469244184978 +753000 ekin = 0.237330033672977 | erot = 1.04275755405156 | epot = -15.6270120062966 | etot = -14.3469244185721 +754000 ekin = 0.250091813122239 | erot = 1.04843838999813 | epot = -15.6454546217312 | etot = -14.3469244186108 +755000 ekin = 0.25879251271005 | erot = 1.04745640946867 | epot = -15.6531733407914 | etot = -14.3469244186127 +756000 ekin = 0.26328845167327 | erot = 1.03995477192182 | epot = -15.6501676421749 | etot = -14.3469244185798 +757000 ekin = 0.263676771559091 | erot = 1.02636882624759 | epot = -15.6369700163239 | etot = -14.3469244185172 +758000 ekin = 0.260269112540293 | erot = 1.00736953433723 | epot = -15.6145630653102 | etot = -14.3469244184327 +759000 ekin = 0.253546114917531 | erot = 0.983786889705005 | epot = -15.5842574229582 | etot = -14.3469244183357 +760000 ekin = 0.244099277130019 | erot = 0.956522062478228 | epot = -15.5475457578444 | etot = -14.3469244182361 +761000 ekin = 0.232569363616519 | erot = 0.926460228927099 | epot = -15.5059540106862 | etot = -14.3469244181425 +762000 ekin = 0.219591140873591 | erot = 0.894396986472676 | epot = -15.4609125454073 | etot = -14.346924418061 +763000 ekin = 0.205752496051687 | erot = 0.860989233735831 | epot = -15.4136661477818 | etot = -14.3469244179943 +764000 ekin = 0.1915724745788 | erot = 0.826736733672739 | epot = -15.3652336261933 | etot = -14.3469244179418 +765000 ekin = 0.177498476038963 | erot = 0.79199444152536 | epot = -15.3164173354647 | etot = -14.3469244179003 +766000 ekin = 0.16391888736727 | erot = 0.757009603865202 | epot = -15.2678529090976 | etot = -14.3469244178651 +767000 ekin = 0.151184677464421 | erot = 0.721973019969102 | epot = -15.2200821152646 | etot = -14.3469244178311 +768000 ekin = 0.139632363783948 | erot = 0.687071627980849 | epot = -15.1736284095592 | etot = -14.3469244177944 +769000 ekin = 0.12960128810427 | erot = 0.652530068162263 | epot = -15.1290557740197 | etot = -14.3469244177532 +770000 ekin = 0.121439977376301 | erot = 0.618631856865711 | epot = -15.0869962519502 | etot = -14.3469244177082 +771000 ekin = 0.115499009131004 | erot = 0.585715594424844 | epot = -15.0481390212185 | etot = -14.3469244176627 +772000 ekin = 0.112110693780858 | erot = 0.554147219102608 | epot = -15.0131823305049 | etot = -14.3469244176215 +773000 ekin = 0.111558514942698 | erot = 0.524274533358216 | epot = -14.9827574658914 | etot = -14.3469244175905 +774000 ekin = 0.114041218156937 | erot = 0.496373935951946 | epot = -14.957339571684 | etot = -14.3469244175751 +775000 ekin = 0.119637426595877 | erot = 0.470600656694377 | epot = -14.9371625008699 | etot = -14.3469244175797 +776000 ekin = 0.128276574314623 | erot = 0.44695252472868 | epot = -14.9221535166493 | etot = -14.346924417606 +777000 ekin = 0.139720865816905 | erot = 0.425253847908451 | epot = -14.9118991313792 | etot = -14.3469244176539 +778000 ekin = 0.153561188521447 | erot = 0.40516148623083 | epot = -14.9056470924727 | etot = -14.3469244177204 +779000 ekin = 0.16922788464605 | erot = 0.386191200027773 | epot = -14.9023435024751 | etot = -14.3469244178013 +780000 ekin = 0.186015535252516 | erot = 0.367760168469297 | epot = -14.9007001216124 | etot = -14.3469244178906 +781000 ekin = 0.203119770348819 | erot = 0.349241656273316 | epot = -14.8992858446035 | etot = -14.3469244179813 +782000 ekin = 0.219683612916818 | erot = 0.330029377467755 | epot = -14.8966374084503 | etot = -14.3469244180657 +783000 ekin = 0.234850658808151 | erot = 0.309610451337595 | epot = -14.891385528281 | etot = -14.3469244181353 +784000 ekin = 0.247822012631017 | erot = 0.287645259616192 | epot = -14.8823916904287 | etot = -14.3469244181815 +785000 ekin = 0.257913069557233 | erot = 0.264049395707029 | epot = -14.8688868834607 | etot = -14.3469244181964 +786000 ekin = 0.264605142957848 | erot = 0.239068302663142 | epot = -14.8505978637951 | etot = -14.3469244181741 +787000 ekin = 0.26758619744741 | erot = 0.213331398540657 | epot = -14.8278420140999 | etot = -14.3469244181119 +788000 ekin = 0.266775241958054 | erot = 0.187871758104934 | epot = -14.8015714180739 | etot = -14.3469244180109 +789000 ekin = 0.262326601263024 | erot = 0.1641007921 | epot = -14.7733518112402 | etot = -14.3469244178772 +790000 ekin = 0.254613070146876 | erot = 0.143734116040972 | epot = -14.7452716039081 | etot = -14.3469244177203 +791000 ekin = 0.244190141576419 | erot = 0.128672892301755 | epot = -14.7197874514316 | etot = -14.3469244175535 +792000 ekin = 0.231746238604015 | erot = 0.12085204656753 | epot = -14.6995227025623 | etot = -14.3469244173907 +793000 ekin = 0.218045545633032 | erot = 0.122071295329943 | epot = -14.6870412582094 | etot = -14.3469244172464 +794000 ekin = 0.203870412005871 | erot = 0.133826432981096 | epot = -14.6846212621204 | etot = -14.3469244171334 +795000 ekin = 0.189969541438549 | erot = 0.157157373980346 | epot = -14.6940513324809 | etot = -14.346924417062 +796000 ekin = 0.177016624484078 | erot = 0.19252703488681 | epot = -14.7164680764097 | etot = -14.3469244170388 +797000 ekin = 0.165582054331846 | erot = 0.239742131893177 | epot = -14.7522486032915 | etot = -14.3469244170664 +798000 ekin = 0.156118121840825 | erot = 0.297923703587574 | epot = -14.8009662425716 | etot = -14.3469244171432 +799000 ekin = 0.148955779723031 | erot = 0.365531458763035 | epot = -14.8614116557503 | etot = -14.3469244172643 +800000 ekin = 0.144308947467482 | erot = 0.44044151355785 | epot = -14.9316748784462 | etot = -14.3469244174209 +801000 ekin = 0.142280900671701 | erot = 0.520071677696951 | epot = -15.0092769959714 | etot = -14.3469244176028 +802000 ekin = 0.142867335482592 | erot = 0.601542916077422 | epot = -15.091334669359 | etot = -14.346924417799 +803000 ekin = 0.145953000624283 | erot = 0.681861473280103 | epot = -15.1747388919031 | etot = -14.3469244179987 +804000 ekin = 0.151303484841965 | erot = 0.758105051405432 | epot = -15.2563329544391 | etot = -14.3469244181917 +805000 ekin = 0.158559634726474 | erot = 0.827599027966328 | epot = -15.333083081061 | etot = -14.3469244183682 +806000 ekin = 0.167246467078157 | erot = 0.888073783561602 | epot = -15.4022446691577 | etot = -14.3469244185179 +807000 ekin = 0.176808126029017 | erot = 0.937798929567635 | epot = -15.461531474226 | etot = -14.3469244186294 +808000 ekin = 0.186673657835097 | erot = 0.975691626464638 | epot = -15.5092897029911 | etot = -14.3469244186914 +809000 ekin = 0.196346614166469 | erot = 1.00139325743536 | epot = -15.5446642902963 | etot = -14.3469244186945 +810000 ekin = 0.205499536974804 | erot = 1.01530355558989 | epot = -15.5677275111989 | etot = -14.3469244186342 +811000 ekin = 0.214048069694058 | erot = 1.01855821180108 | epot = -15.5795307000082 | etot = -14.346924418513 +812000 ekin = 0.222182315874153 | erot = 1.01293901431509 | epot = -15.5820457485317 | etot = -14.3469244183425 +813000 ekin = 0.230344200545246 | erot = 1.00071563098365 | epot = -15.5779842496697 | etot = -14.3469244181408 +814000 ekin = 0.239154206071656 | erot = 0.98443217368085 | epot = -15.5705107976836 | etot = -14.3469244179311 +815000 ekin = 0.249303172365712 | erot = 0.966664216607883 | epot = -15.5628918067105 | etot = -14.3469244177369 +816000 ekin = 0.261431071646838 | erot = 0.949778185998226 | epot = -15.5581336752245 | etot = -14.3469244175794 +817000 ekin = 0.276014253256014 | erot = 0.935723309530182 | epot = -15.5586619802606 | etot = -14.3469244174744 +818000 ekin = 0.29327759895716 | erot = 0.925878346684805 | epot = -15.5660803630728 | etot = -14.3469244174308 +819000 ekin = 0.313141156140704 | erot = 0.920964715406162 | epot = -15.5810302889978 | etot = -14.3469244174509 +820000 ekin = 0.33520435292881 | erot = 0.921027769681709 | epot = -15.6031565401411 | etot = -14.3469244175306 +821000 ekin = 0.358765932023563 | erot = 0.925480729419965 | epot = -15.6311710791039 | etot = -14.3469244176604 +822000 ekin = 0.382874407044872 | erot = 0.933201323495599 | epot = -15.6630001483673 | etot = -14.3469244178268 +823000 ekin = 0.40640181573463 | erot = 0.942668780336094 | epot = -15.6959950140845 | etot = -14.3469244180138 +824000 ekin = 0.428132429578485 | erot = 0.952127409290106 | epot = -15.7271842570727 | etot = -14.3469244182041 +825000 ekin = 0.446857633984108 | erot = 0.959762067751019 | epot = -15.753544120116 | etot = -14.3469244183808 +826000 ekin = 0.461468340255967 | erot = 0.963870272463593 | epot = -15.7722630312487 | etot = -14.3469244185291 +827000 ekin = 0.471037049342541 | erot = 0.963015974595353 | epot = -15.7809774425749 | etot = -14.346924418637 +828000 ekin = 0.474883075122005 | erot = 0.956151569478576 | epot = -15.7779590632972 | etot = -14.3469244186966 +829000 ekin = 0.472616387903979 | erot = 0.942697831962964 | epot = -15.7622386385716 | etot = -14.3469244187047 +830000 ekin = 0.464157873405761 | erot = 0.922576014066195 | epot = -15.7336583061344 | etot = -14.3469244186625 +831000 ekin = 0.449736228982482 | erot = 0.896191721913843 | epot = -15.6928523694719 | etot = -14.3469244185756 +832000 ekin = 0.429863901810016 | erot = 0.864375519008048 | epot = -15.6411638392706 | etot = -14.3469244184525 +833000 ekin = 0.405296118646074 | erot = 0.828289573291647 | epot = -15.5805101102416 | etot = -14.3469244183039 +834000 ekin = 0.376977990589084 | erot = 0.789312416549804 | epot = -15.5132148252803 | etot = -14.3469244181414 +835000 ekin = 0.345984887192592 | erot = 0.748914777290243 | epot = -15.4418240824598 | etot = -14.3469244179769 +836000 ekin = 0.313460895832311 | erot = 0.708538672230649 | epot = -15.3689239858837 | etot = -14.3469244178207 +837000 ekin = 0.280559429908897 | erot = 0.669489976739851 | epot = -15.2969738243305 | etot = -14.3469244176817 +838000 ekin = 0.248389141584869 | erot = 0.632852102661378 | epot = -15.2281656618127 | etot = -14.3469244175665 +839000 ekin = 0.217967391246823 | erot = 0.599425655491372 | epot = -15.1643174642177 | etot = -14.3469244174795 +840000 ekin = 0.190182705872193 | erot = 0.569696297624234 | epot = -15.1068034209191 | etot = -14.3469244174227 +841000 ekin = 0.165766934789904 | erot = 0.543830613601802 | epot = -15.0565219657873 | etot = -14.3469244173956 +842000 ekin = 0.145277164927483 | erot = 0.521697568037034 | epot = -15.0138991503606 | etot = -14.3469244173961 +843000 ekin = 0.129086872445621 | erot = 0.502911180655237 | epot = -14.9789224705212 | etot = -14.3469244174203 +844000 ekin = 0.117385273661159 | erot = 0.486888402211113 | epot = -14.951198093336 | etot = -14.3469244174637 +845000 ekin = 0.110183439500949 | erot = 0.472915046834643 | epot = -14.9300229038569 | etot = -14.3469244175213 +846000 ekin = 0.107325525832882 | erot = 0.460212285269366 | epot = -14.9144622286907 | etot = -14.3469244175884 +847000 ekin = 0.108503522617485 | erot = 0.447996894650216 | epot = -14.9034248349285 | etot = -14.3469244176608 +848000 ekin = 0.113274278528383 | erot = 0.435530330928303 | epot = -14.8957290271917 | etot = -14.346924417735 +849000 ekin = 0.121078172566627 | erot = 0.422154596284369 | epot = -14.8901571866594 | etot = -14.3469244178084 +850000 ekin = 0.131259524600553 | erot = 0.407316283637201 | epot = -14.8855002261163 | etot = -14.3469244178785 +851000 ekin = 0.143089412425921 | erot = 0.390583202755074 | epot = -14.8805970331238 | etot = -14.3469244179429 +852000 ekin = 0.155791736776304 | erot = 0.371659611307781 | epot = -14.8743757660826 | etot = -14.3469244179986 +853000 ekin = 0.168573012852035 | erot = 0.35040554573059 | epot = -14.8659029766245 | etot = -14.3469244180419 +854000 ekin = 0.180655548311414 | erot = 0.326862991641523 | epot = -14.8544429580217 | etot = -14.3469244180688 +855000 ekin = 0.191312673963431 | erot = 0.301296207714165 | epot = -14.8395332997482 | etot = -14.3469244180706 +856000 ekin = 0.199903875719099 | erot = 0.274225840017899 | epot = -14.8210541337915 | etot = -14.3469244180545 +857000 ekin = 0.205907122576487 | erot = 0.246396223382277 | epot = -14.7992277639709 | etot = -14.3469244180122 +858000 ekin = 0.20894587977909 | erot = 0.218822023762286 | epot = -14.7746923214854 | etot = -14.3469244179441 +859000 ekin = 0.208808615975756 | erot = 0.192768890948056 | epot = -14.7485019247765 | etot = -14.3469244178526 +860000 ekin = 0.20545925608901 | erot = 0.169700804295955 | epot = -14.722084478128 | etot = -14.3469244177431 +861000 ekin = 0.199037966001551 | erot = 0.151200179410964 | epot = -14.6971625630347 | etot = -14.3469244176222 +862000 ekin = 0.189852571675251 | erot = 0.138867427321145 | epot = -14.6756444164944 | etot = -14.346924417498 +863000 ekin = 0.178361652806751 | erot = 0.134209498885442 | epot = -14.6594955690721 | etot = -14.3469244173799 +864000 ekin = 0.165150722299661 | erot = 0.138527596057445 | epot = -14.6506027356327 | etot = -14.3469244172756 +865000 ekin = 0.15090284490482 | erot = 0.152813009601753 | epot = -14.650640271699 | etot = -14.3469244171924 +866000 ekin = 0.136364683752883 | erot = 0.17765783903859 | epot = -14.6609469399284 | etot = -14.346924417137 +867000 ekin = 0.1223085609088 | erot = 0.213185194012724 | epot = -14.6824181720362 | etot = -14.3469244171146 +868000 ekin = 0.109490979835591 | erot = 0.259002118251375 | epot = -14.7154175152162 | etot = -14.3469244171292 +869000 ekin = 0.0986083993002264 | erot = 0.314168929022032 | epot = -14.7597017455109 | etot = -14.3469244171887 +870000 ekin = 0.0902519251073272 | erot = 0.377176387643075 | epot = -14.8143527300363 | etot = -14.3469244172859 +871000 ekin = 0.0848637274609673 | erot = 0.446042037117534 | epot = -14.8778301820001 | etot = -14.3469244174216 +872000 ekin = 0.0826993889782332 | erot = 0.518370309658529 | epot = -14.9479941162272 | etot = -14.3469244175905 +873000 ekin = 0.0838013373144282 | erot = 0.591464625659911 | epot = -15.0221903807578 | etot = -14.3469244177835 +874000 ekin = 0.0879885933086038 | erot = 0.662479553007357 | epot = -15.0973925643055 | etot = -14.3469244179895 +875000 ekin = 0.0948671330093898 | erot = 0.728602983959016 | epot = -15.1703945351611 | etot = -14.3469244181927 +876000 ekin = 0.103863006586287 | erot = 0.787255626561723 | epot = -15.2380430515251 | etot = -14.3469244183771 +877000 ekin = 0.114277154747945 | erot = 0.836289682217164 | epot = -15.2974912554914 | etot = -14.3469244185263 +878000 ekin = 0.12535707349902 | erot = 0.874165027523331 | epot = -15.346446519649 | etot = -14.3469244186266 +879000 ekin = 0.136376855759856 | erot = 0.900080713976953 | epot = -15.3833819884052 | etot = -14.3469244186684 +880000 ekin = 0.146714649252641 | erot = 0.91404286299782 | epot = -15.4076819308983 | etot = -14.3469244186478 +881000 ekin = 0.155916148536716 | erot = 0.916857154093906 | epot = -15.4196977211981 | etot = -14.3469244185674 +882000 ekin = 0.163734882125436 | erot = 0.910044327580916 | epot = -15.4207036281427 | etot = -14.3469244184364 +883000 ekin = 0.170144434565306 | erot = 0.895688663877628 | epot = -15.4127575167114 | etot = -14.3469244182684 +884000 ekin = 0.175323147918463 | erot = 0.876239596150318 | epot = -15.3984871621493 | etot = -14.3469244180805 +885000 ekin = 0.179616632180382 | erot = 0.854292712284489 | epot = -15.3808337623545 | etot = -14.3469244178896 +886000 ekin = 0.183486243956131 | erot = 0.832376759509892 | epot = -15.3627874211773 | etot = -14.3469244177113 +887000 ekin = 0.187452113352548 | erot = 0.812768184529783 | epot = -15.3471447154405 | etot = -14.3469244175582 +888000 ekin = 0.19203779612157 | erot = 0.797346350604327 | epot = -15.3363085641654 | etot = -14.3469244174395 +889000 ekin = 0.197721215039181 | erot = 0.787493786695574 | epot = -15.332139419096 | etot = -14.3469244173612 +890000 ekin = 0.204894226906922 | erot = 0.784039092720129 | epot = -15.3358577369535 | etot = -14.3469244173265 +891000 ekin = 0.213831525603285 | erot = 0.787236656124742 | epot = -15.3479925990641 | etot = -14.346924417336 +892000 ekin = 0.224668828885837 | erot = 0.796777024069982 | epot = -15.3683702703441 | etot = -14.3469244173882 +893000 ekin = 0.237390225951198 | erot = 0.811823621371482 | epot = -15.3961382648023 | etot = -14.3469244174796 +894000 ekin = 0.251824855453839 | erot = 0.831074136907911 | epot = -15.4298234099662 | etot = -14.3469244176045 +895000 ekin = 0.26765339023936 | erot = 0.852846986509475 | epot = -15.4674247945038 | etot = -14.346924417755 +896000 ekin = 0.28442483376796 | erot = 0.875193748316079 | epot = -15.5065430000047 | etot = -14.3469244179206 +897000 ekin = 0.301583694536959 | erot = 0.896036760565518 | epot = -15.5445448731918 | etot = -14.3469244180893 +898000 ekin = 0.318506647614282 | erot = 0.913327187773631 | epot = -15.5787582536352 | etot = -14.3469244182473 +899000 ekin = 0.334546436484276 | erot = 0.925213552907455 | epot = -15.6066844077727 | etot = -14.346924418381 +900000 ekin = 0.349079311325248 | erot = 0.930205463090871 | epot = -15.6262091928944 | etot = -14.3469244184783 +901000 ekin = 0.361551164877933 | erot = 0.927313882611261 | epot = -15.6357894660193 | etot = -14.3469244185301 +902000 ekin = 0.371517138116639 | erot = 0.916149469897944 | epot = -15.6345910265463 | etot = -14.3469244185318 +903000 ekin = 0.378670081872295 | erot = 0.896964901231422 | epot = -15.6225594015875 | etot = -14.3469244184838 +904000 ekin = 0.382854832789505 | erot = 0.870635063945861 | epot = -15.6004143151268 | etot = -14.3469244183915 +905000 ekin = 0.384067426803728 | erot = 0.8385785366896 | epot = -15.5695703817573 | etot = -14.3469244182639 +906000 ekin = 0.382440569002711 | erot = 0.802632321404813 | epot = -15.5319973085204 | etot = -14.3469244181129 +907000 ekin = 0.378218365313734 | erot = 0.764897193566382 | epot = -15.4900399768313 | etot = -14.3469244179512 +908000 ekin = 0.371724182959631 | erot = 0.727572322180285 | epot = -15.4462209229312 | etot = -14.3469244177913 +909000 ekin = 0.363325541893539 | erot = 0.692795411097441 | epot = -15.4030453706355 | etot = -14.3469244176445 +910000 ekin = 0.353399413302575 | erot = 0.662499995259089 | epot = -15.362823826082 | etot = -14.3469244175203 +911000 ekin = 0.342300600260343 | erot = 0.638296503142009 | epot = -15.3275215208286 | etot = -14.3469244174262 +912000 ekin = 0.330335343000099 | erot = 0.621379771236278 | epot = -15.2986395316037 | etot = -14.3469244173673 +913000 ekin = 0.317742100092535 | erot = 0.612463655532603 | epot = -15.2771301729719 | etot = -14.3469244173468 +914000 ekin = 0.304681542188185 | erot = 0.611743199210957 | epot = -15.2633491587641 | etot = -14.3469244173649 +915000 ekin = 0.291237845380949 | erot = 0.618885752238445 | epot = -15.2570480150387 | etot = -14.3469244174194 +916000 ekin = 0.277432884884994 | erot = 0.633053308029734 | epot = -15.2574106104193 | etot = -14.3469244175046 +917000 ekin = 0.263253367209897 | erot = 0.652957839818355 | epot = -15.2631356246408 | etot = -14.3469244176126 +918000 ekin = 0.248688007447319 | erot = 0.676948700192775 | epot = -15.272561125373 | etot = -14.3469244177329 +919000 ekin = 0.233767897974532 | erot = 0.703126277191631 | epot = -15.2838185930209 | etot = -14.3469244178547 +920000 ekin = 0.218599508854879 | erot = 0.729470519199798 | epot = -15.2949944460232 | etot = -14.3469244179686 +921000 ekin = 0.203378423348263 | erot = 0.753969210799379 | epot = -15.3042720522159 | etot = -14.3469244180683 +922000 ekin = 0.188375044687612 | erot = 0.774731562388785 | epot = -15.3100310252277 | etot = -14.3469244181513 +923000 ekin = 0.173891723886212 | erot = 0.790078636438994 | epot = -15.3108947785434 | etot = -14.3469244182182 +924000 ekin = 0.160201895193855 | erot = 0.798611358079998 | epot = -15.305737671544 | etot = -14.3469244182702 +925000 ekin = 0.147491088836134 | erot = 0.799264912871304 | epot = -15.2936804200144 | etot = -14.3469244183069 +926000 ekin = 0.135821916303672 | erot = 0.791360666712023 | epot = -15.2741070013406 | etot = -14.3469244183249 +927000 ekin = 0.125137918637247 | erot = 0.774661533216588 | epot = -15.2467238701715 | etot = -14.3469244183177 +928000 ekin = 0.11530702801392 | erot = 0.749426327703383 | epot = -15.2116577739949 | etot = -14.3469244182775 +929000 ekin = 0.106190683786428 | erot = 0.716448542755563 | epot = -15.1695636447409 | etot = -14.3469244181989 +930000 ekin = 0.097715983214258 | erot = 0.677060663856958 | epot = -15.121701065152 | etot = -14.3469244180808 +931000 ekin = 0.0899287820600167 | erot = 0.633089079091563 | epot = -15.0699422790796 | etot = -14.346924417928 +932000 ekin = 0.0830138011206589 | erot = 0.586755047472666 | epot = -15.0166932663442 | etot = -14.3469244177509 +933000 ekin = 0.0772789112514975 | erot = 0.540529384565763 | epot = -14.9647327133811 | etot = -14.3469244175639 +934000 ekin = 0.073110195247992 | erot = 0.496957686910845 | epot = -14.9169922995417 | etot = -14.3469244173828 +935000 ekin = 0.0709095795779245 | erot = 0.45847647299794 | epot = -14.8763104697992 | etot = -14.3469244172233 +936000 ekin = 0.0710277249796366 | erot = 0.427238880346176 | epot = -14.8451910224247 | etot = -14.3469244170988 +937000 ekin = 0.0737028898073526 | erot = 0.40496375129136 | epot = -14.8255910581185 | etot = -14.3469244170198 +938000 ekin = 0.0790133241054379 | erot = 0.392816644498716 | epot = -14.8187543855973 | etot = -14.3469244169931 +939000 ekin = 0.0868476155508792 | erot = 0.391327309784601 | epot = -14.8250993423577 | etot = -14.3469244170222 +940000 ekin = 0.0968948402597223 | erot = 0.400346070080993 | epot = -14.8441653274473 | etot = -14.3469244171066 +941000 ekin = 0.108654454899551 | erot = 0.419040997166033 | epot = -14.8746198693078 | etot = -14.3469244172423 +942000 ekin = 0.121464465324302 | erot = 0.445937818136198 | epot = -14.9143267008815 | etot = -14.346924417421 +943000 ekin = 0.134545335781776 | erot = 0.479004069003322 | epot = -14.9604738224166 | etot = -14.3469244176315 +944000 ekin = 0.147056207835631 | erot = 0.515777233485606 | epot = -15.0097578591804 | etot = -14.3469244178591 +945000 ekin = 0.158159189541909 | erot = 0.553533057204927 | epot = -15.0586166648338 | etot = -14.346924418087 +946000 ekin = 0.167086744362263 | erot = 0.589485171762138 | epot = -15.1034963344214 | etot = -14.346924418297 +947000 ekin = 0.173206633705732 | erot = 0.621001554247987 | epot = -15.1411326064255 | etot = -14.3469244184717 +948000 ekin = 0.176078592512434 | erot = 0.64581858641235 | epot = -15.1688215975208 | etot = -14.346924418596 +949000 ekin = 0.175497112123496 | erot = 0.662230940980824 | epot = -15.1846524717632 | etot = -14.3469244186589 +950000 ekin = 0.171515507974422 | erot = 0.669236092723686 | epot = -15.1876760193528 | etot = -14.3469244186547 +951000 ekin = 0.164447934329333 | erot = 0.666616106162804 | epot = -15.1779884590762 | etot = -14.3469244185841 +952000 ekin = 0.154848151255379 | erot = 0.654946073225542 | epot = -15.1567186429348 | etot = -14.3469244184539 +953000 ekin = 0.143466483303472 | erot = 0.635527358247914 | epot = -15.1259182598282 | etot = -14.3469244182768 +954000 ekin = 0.131189168148015 | erot = 0.610253502561946 | epot = -15.0883670887792 | etot = -14.3469244180692 +955000 ekin = 0.118966621335673 | erot = 0.581425662315233 | epot = -15.0473167015007 | etot = -14.3469244178498 +956000 ekin = 0.107738448024225 | erot = 0.551540920307291 | epot = -15.0062037859683 | etot = -14.3469244176368 +957000 ekin = 0.098362941486945 | erot = 0.523079126183956 | epot = -14.9683664851172 | etot = -14.3469244174463 +958000 ekin = 0.0915573714224139 | erot = 0.498311522630262 | epot = -14.9367933113435 | etot = -14.3469244172909 +959000 ekin = 0.0878530544807249 | erot = 0.479148172370971 | epot = -14.9139256440305 | etot = -14.3469244171788 +960000 ekin = 0.087566696390274 | erot = 0.467033061719294 | epot = -14.9015241752242 | etot = -14.3469244171147 +961000 ekin = 0.0907874101332439 | erot = 0.462887918240826 | epot = -14.9005997454727 | etot = -14.3469244170986 +962000 ekin = 0.097377500534973 | erot = 0.467099876729984 | epot = -14.9114017943935 | etot = -14.3469244171285 +963000 ekin = 0.106984631236614 | erot = 0.479544852635696 | epot = -14.9334539010722 | etot = -14.3469244171999 +964000 ekin = 0.11906322811269 | erot = 0.49963768532588 | epot = -14.9656253307447 | etot = -14.3469244173062 +965000 ekin = 0.132903707630037 | erot = 0.526401142031548 | epot = -15.0062292671024 | etot = -14.3469244174408 +966000 ekin = 0.14766909822754 | erot = 0.558547890004888 | epot = -15.0531414058276 | etot = -14.3469244175952 +967000 ekin = 0.162439545746025 | erot = 0.594571696539457 | epot = -15.1039356600456 | etot = -14.3469244177601 +968000 ekin = 0.176265662097403 | erot = 0.632845587572005 | epot = -15.1560356675942 | etot = -14.3469244179248 +969000 ekin = 0.188231196538377 | erot = 0.671724777878949 | epot = -15.2068803924956 | etot = -14.3469244180782 +970000 ekin = 0.197523626570294 | erot = 0.709650499293604 | epot = -15.254098544073 | etot = -14.3469244182091 +971000 ekin = 0.203507869014187 | erot = 0.745247706035978 | epot = -15.2956799933575 | etot = -14.3469244183073 +972000 ekin = 0.205794021326359 | erot = 0.777406308363901 | epot = -15.3301247480561 | etot = -14.3469244183658 +973000 ekin = 0.204286425467117 | erot = 0.805334162798463 | epot = -15.3565450066479 | etot = -14.3469244183823 +974000 ekin = 0.199200607197115 | erot = 0.828572548874963 | epot = -15.3746975744319 | etot = -14.3469244183598 +975000 ekin = 0.191038629044104 | erot = 0.846971910052893 | epot = -15.3849349574038 | etot = -14.3469244183068 +976000 ekin = 0.18052224526256 | erot = 0.860635495509401 | epot = -15.3880821590067 | etot = -14.3469244182347 +977000 ekin = 0.168494575891142 | erot = 0.869847459714809 | epot = -15.3852664537616 | etot = -14.3469244181556 +978000 ekin = 0.155810500497189 | erot = 0.875005971770542 | epot = -15.3777408903468 | etot = -14.3469244180791 +979000 ekin = 0.143239391202546 | erot = 0.876578939880903 | epot = -15.3667427490936 | etot = -14.3469244180101 +980000 ekin = 0.131399416149476 | erot = 0.875091167083418 | epot = -15.3534150011819 | etot = -14.346924417949 +981000 ekin = 0.120732274241386 | erot = 0.871140674458503 | epot = -15.3387973665922 | etot = -14.3469244178923 +982000 ekin = 0.111515262154084 | erot = 0.865432633050392 | epot = -15.3238723130389 | etot = -14.3469244178345 +983000 ekin = 0.103898567526639 | erot = 0.858814520152065 | epot = -15.3096375054496 | etot = -14.3469244177709 +984000 ekin = 0.0979521131523211 | erot = 0.852296187044232 | epot = -15.2971727178952 | etot = -14.3469244176987 +985000 ekin = 0.0937078715970841 | erot = 0.847042079557292 | epot = -15.2876743687733 | etot = -14.3469244176189 +986000 ekin = 0.0911881938216379 | erot = 0.84432784129113 | epot = -15.2824404526487 | etot = -14.3469244175359 +987000 ekin = 0.0904159347379923 | erot = 0.845458478626279 | epot = -15.2827988308222 | etot = -14.3469244174579 +988000 ekin = 0.0914064989680337 | erot = 0.851649854668915 | epot = -15.2899807710328 | etot = -14.3469244173958 +989000 ekin = 0.094145030623416 | erot = 0.863880091634618 | epot = -15.304949539621 | etot = -14.3469244173629 +990000 ekin = 0.0985542094656187 | erot = 0.882723207428655 | epot = -15.3282018342662 | etot = -14.3469244173719 +991000 ekin = 0.104459912212132 | erot = 0.908184000985258 | epot = -15.3595683306317 | etot = -14.3469244174343 +992000 ekin = 0.111563348112076 | erot = 0.939559694589235 | epot = -15.3980474602577 | etot = -14.3469244175564 +993000 ekin = 0.11942867863099 | erot = 0.975357972500736 | epot = -15.4417110688697 | etot = -14.346924417738 +994000 ekin = 0.127493851172961 | erot = 1.01330026076081 | epot = -15.4877185299035 | etot = -14.3469244179697 +995000 ekin = 0.135108914161986 | erot = 1.05043137035222 | epot = -15.5324647027475 | etot = -14.3469244182333 +996000 ekin = 0.141600593898107 | erot = 1.08334152564742 | epot = -15.5718665380482 | etot = -14.3469244185026 +997000 ekin = 0.146355428638519 | erot = 1.10848613148453 | epot = -15.60176597887 | etot = -14.346924418747 +998000 ekin = 0.148908014820658 | erot = 1.12256656752462 | epot = -15.618399001281 | etot = -14.3469244189357 +999000 ekin = 0.149017858732984 | erot = 1.1229176456215 | epot = -15.6188599233982 | etot = -14.3469244190438 +1000000 ekin = 0.14671931878483 | erot = 1.10783995952289 | epot = -15.6014836973634 | etot = -14.3469244190557 + 1000000 0.010868098 -1.5605565 0.00040809395 -1.5454764 -0.0001367197 +Loop time of 45.6872 on 8 procs for 1000000 steps with 10 atoms + +Performance: 18911.221 tau/day, 21887.987 timesteps/s +99.8% CPU use with 8 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.91763 | 8.4509 | 33.97 | 450.1 | 18.50 +Bond | 0.11724 | 0.34641 | 1.0809 | 65.6 | 0.76 +Neigh | 0 | 0 | 0 | -nan | 0.00 +Comm | 3.4621 | 4.0703 | 4.5414 | 18.5 | 8.91 +Output | 0.2677 | 0.27528 | 0.30052 | 1.9 | 0.60 +Modify | 0.28011 | 1.0229 | 3.6746 | 127.7 | 2.24 +Other | | 31.52 | | | 68.99 + +Nlocal: 1.25 ave 6 max 0 min +Histogram: 6 0 0 0 0 0 1 0 0 1 +Nghost: 8.75 ave 10 max 4 min +Histogram: 1 0 0 1 0 0 0 0 0 6 +Neighs: 8.25 ave 37 max 0 min +Histogram: 6 0 0 0 0 0 0 1 0 1 + +Total # of neighbors = 66 +Ave neighs/atom = 6.6 +Ave special neighs/atom = 3.6 +Neighbor list builds = 0 +Dangerous builds = 0 + +#write_restart config.${number}.* +Total wall time: 0:00:45 diff --git a/examples/USER/cgdna/examples/duplex2/data.duplex2 b/examples/USER/cgdna/examples/duplex2/data.duplex2 new file mode 100644 index 0000000000..ce1393372e --- /dev/null +++ b/examples/USER/cgdna/examples/duplex2/data.duplex2 @@ -0,0 +1,97 @@ +# LAMMPS data file +16 atoms +16 ellipsoids +13 bonds + +4 atom types +1 bond types + +# System size +-20.0 20.0 xlo xhi +-20.0 20.0 ylo yhi +-20.0 20.0 zlo zhi + +# Atom masses for each atom type +Masses + +1 3.1575 +2 3.1575 +3 3.1575 +4 3.1575 + +# Atom-ID, type, position, molecule-ID, ellipsoid flag, density +Atoms + +1 1 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 1 1 1 +2 1 1.327449326686445e-01 -4.291282797802268e-01 3.750616346940281e-01 1 1 1 +3 1 4.846081065977281e-01 -7.083497053350921e-01 7.501232693880562e-01 1 1 1 +4 1 9.326735919667459e-01 -7.401241994674285e-01 1.125184904082084e+00 1 1 1 +5 1 1.320419223811347e+00 -5.133520172188747e-01 1.500246538776112e+00 1 1 1 +6 1 1.512394297416339e+00 -1.072512061254991e-01 1.875308173470140e+00 1 1 1 +7 1 1.441536396413952e+00 3.363155369040876e-01 2.250369808164169e+00 1 1 1 +8 1 1.132598224218932e+00 6.623975870343269e-01 2.625431442858197e+00 1 1 1 +9 4 5.873264080332541e-01 7.401241994674285e-01 1.125184904082084e+00 1 1 1 +10 4 1.035391893402272e+00 7.083497053350921e-01 7.501232693880562e-01 1 1 1 +11 4 1.387255067331356e+00 4.291282797802267e-01 3.750616346940281e-01 1 1 1 +12 4 1.520000000000000e+00 1.260981291332700e-33 0.000000000000000e+00 1 1 1 +13 4 3.874017757810680e-01 -6.623975870343268e-01 2.625431442858197e+00 1 1 1 +14 4 7.846360358604798e-02 -3.363155369040874e-01 2.250369808164169e+00 1 1 1 +15 4 7.605702583661333e-03 1.072512061254995e-01 1.875308173470140e+00 1 1 1 +16 4 1.995807761886533e-01 5.133520172188748e-01 1.500246538776112e+00 1 1 1 + +# Atom-ID, translational, rotational velocity +Velocities + +1 0.0 0.0 0.0 0.0 0.0 0.0 +2 0.0 0.0 0.0 0.0 0.0 0.0 +3 0.0 0.0 0.0 0.0 0.0 0.0 +4 0.0 0.0 0.0 0.0 0.0 0.0 +5 0.0 0.0 0.0 0.0 0.0 0.0 +6 0.0 0.0 0.0 0.0 0.0 0.0 +7 0.0 0.0 0.0 0.0 0.0 0.0 +8 0.0 0.0 0.0 0.0 0.0 0.0 +9 0.0 0.0 0.0 0.0 0.0 0.0 +10 0.0 0.0 0.0 0.0 0.0 0.0 +11 0.0 0.0 0.0 0.0 0.0 0.0 +12 0.0 0.0 0.0 0.0 0.0 0.0 +13 0.0 0.0 0.0 0.0 0.0 0.0 +14 0.0 0.0 0.0 0.0 0.0 0.0 +15 0.0 0.0 0.0 0.0 0.0 0.0 +16 0.0 0.0 0.0 0.0 0.0 0.0 + +# Atom-ID, shape, quaternion +Ellipsoids + +1 1.1739845031423408 1.1739845031423408 1.1739845031423408 1.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 +2 1.1739845031423408 1.1739845031423408 1.1739845031423408 9.553364891256060e-01 0.000000000000000e+00 0.000000000000000e+00 2.955202066613395e-01 +3 1.1739845031423408 1.1739845031423408 1.1739845031423408 8.253356149096783e-01 0.000000000000000e+00 0.000000000000000e+00 5.646424733950354e-01 +4 1.1739845031423408 1.1739845031423408 1.1739845031423408 6.216099682706646e-01 0.000000000000000e+00 0.000000000000000e+00 7.833269096274833e-01 +5 1.1739845031423408 1.1739845031423408 1.1739845031423408 3.623577544766736e-01 0.000000000000000e+00 0.000000000000000e+00 9.320390859672263e-01 +6 1.1739845031423408 1.1739845031423408 1.1739845031423408 7.073720166770291e-02 0.000000000000000e+00 0.000000000000000e+00 9.974949866040544e-01 +7 1.1739845031423408 1.1739845031423408 1.1739845031423408 -2.272020946930869e-01 -0.000000000000000e+00 0.000000000000000e+00 9.738476308781953e-01 +8 1.1739845031423408 1.1739845031423408 1.1739845031423408 -5.048461045998575e-01 -0.000000000000000e+00 0.000000000000000e+00 8.632093666488738e-01 +9 1.1739845031423408 1.1739845031423408 1.1739845031423408 4.796493962806427e-17 7.833269096274833e-01 -6.216099682706646e-01 3.806263289803786e-17 +10 1.1739845031423408 1.1739845031423408 1.1739845031423408 5.707093416549944e-17 5.646424733950354e-01 -8.253356149096784e-01 2.218801320830406e-17 +11 1.1739845031423408 1.1739845031423408 1.1739845031423408 6.107895212550935e-17 2.955202066613394e-01 -9.553364891256061e-01 4.331404380149668e-18 +12 1.1739845031423408 1.1739845031423408 1.1739845031423408 5.963096920061075e-17 0.000000000000000e+00 -1.000000000000000e+00 -1.391211590127312e-17 +13 1.1739845031423408 1.1739845031423408 1.1739845031423408 5.285632939302787e-17 8.632093666488739e-01 5.048461045998572e-01 -3.091290830301125e-17 +14 1.1739845031423408 1.1739845031423408 1.1739845031423408 4.136019110019290e-17 9.738476308781953e-01 2.272020946930868e-01 -4.515234267244800e-17 +15 1.1739845031423408 1.1739845031423408 1.1739845031423408 2.616947011741696e-17 9.974949866040544e-01 -7.073720166770313e-02 -5.535845274597425e-17 +16 1.1739845031423408 1.1739845031423408 1.1739845031423408 8.641108308308281e-18 9.320390859672264e-01 -3.623577544766736e-01 -6.061955710708163e-17 + +# Bond-ID, type, atom pairs +Bonds + +1 1 1 2 +2 1 2 3 +3 1 3 4 +4 1 4 5 +5 1 5 6 +6 1 6 7 +7 1 7 8 +8 1 13 14 +9 1 14 15 +10 1 15 16 +11 1 9 10 +12 1 10 11 +13 1 11 12 diff --git a/examples/USER/cgdna/examples/duplex2/input.duplex2 b/examples/USER/cgdna/examples/duplex2/input.duplex2 new file mode 100644 index 0000000000..e2c4b847f9 --- /dev/null +++ b/examples/USER/cgdna/examples/duplex2/input.duplex2 @@ -0,0 +1,77 @@ +variable number equal 2 +variable ofreq equal 1000 +variable efreq equal 1000 + +units lj + +dimension 3 + +newton off + +processors 1 1 1 + +boundary p p p + +atom_style hybrid bond ellipsoid +atom_modify sort 0 1.0 + +# Pair interactions require lists of neighbours to be calculated +neighbor 1.0 bin +neigh_modify every 1 delay 0 check yes + +read_data data.duplex2 + +set atom * mass 3.1575 + +group all type 1 4 + +# oxDNA bond interactions - FENE backbone +bond_style oxdna_fene +bond_coeff * 2.0 0.25 0.7525 + +# oxDNA pair interactions +pair_style hybrid/overlay oxdna_excv oxdna_stk oxdna_hbond oxdna_xstk oxdna_coaxstk +pair_coeff * * oxdna_excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 +pair_coeff * * oxdna_stk 1.61048 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna_hbond 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 1 4 oxdna_hbond 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 2 3 oxdna_hbond 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff * * oxdna_xstk 47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 +pair_coeff * * oxdna_coaxstk 46.0 0.4 0.6 0.22 0.58 2.0 2.541592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 -0.65 2.0 -0.65 + +# NVE ensemble +fix 1 all nve/dotc/langevin 0.1 0.1 0.03 457145 angmom 10 +#fix 1 all nve/dot + +timestep 1e-5 + +#comm_style tiled +#fix 3 all balance 10000 1.1 rcb + +#compute mol all chunk/atom molecule +#compute mychunk all vcm/chunk mol +#fix 4 all ave/time 10000 1 10000 c_mychunk[1] c_mychunk[2] c_mychunk[3] file vcm.txt mode vector + +dump pos all xyz ${ofreq} traj.${number}.xyz + +compute quat all property/atom quatw quati quatj quatk +dump quat all custom ${ofreq} quat.${number}.txt id c_quat[1] c_quat[2] c_quat[3] c_quat[4] +dump_modify quat sort id +dump_modify quat format line "%d %13.6le %13.6le %13.6le %13.6le" + +compute erot all erotate/asphere +compute ekin all ke +compute epot all pe +variable erot equal c_erot +variable ekin equal c_ekin +variable epot equal c_epot +variable etot equal c_erot+c_ekin+c_epot +fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes + +dump out all custom ${ofreq} out.${number}.txt id x y z vx vy vz fx fy fz tqx tqy tqz +dump_modify out sort id +dump_modify out format line "%d %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le" + +run 1000000 + +#write_restart config.${number}.* diff --git a/examples/USER/cgdna/examples/duplex2/log.duplex2_1p b/examples/USER/cgdna/examples/duplex2/log.duplex2_1p new file mode 100644 index 0000000000..eaf99d00c2 --- /dev/null +++ b/examples/USER/cgdna/examples/duplex2/log.duplex2_1p @@ -0,0 +1,1163 @@ +LAMMPS (6 Jan 2017) + using 1 OpenMP thread(s) per MPI task +variable number equal 2 +variable ofreq equal 1000 +variable efreq equal 1000 + +units lj + +dimension 3 + +newton off + +processors 1 1 1 + +boundary p p p + +atom_style hybrid bond ellipsoid +atom_modify sort 0 1.0 + +# Pair interactions require lists of neighbours to be calculated +neighbor 1.0 bin +neigh_modify every 1 delay 0 check yes + +read_data data.duplex2 + orthogonal box = (-20 -20 -20) to (20 20 20) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 16 atoms + reading velocities ... + 16 velocities + 16 ellipsoids + scanning bonds ... + 2 = max bonds/atom + reading bonds ... + 13 bonds + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 4 = max # of 1-4 neighbors + 6 = max # of special neighbors + +set atom * mass 3.1575 + 16 settings made for mass + +group all type 1 4 +16 atoms in group all + +# oxDNA bond interactions - FENE backbone +bond_style oxdna_fene +bond_coeff * 2.0 0.25 0.7525 + +# oxDNA pair interactions +pair_style hybrid/overlay oxdna_excv oxdna_stk oxdna_hbond oxdna_xstk oxdna_coaxstk +pair_coeff * * oxdna_excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 +pair_coeff * * oxdna_stk 1.61048 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna_hbond 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 1 4 oxdna_hbond 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 2 3 oxdna_hbond 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff * * oxdna_xstk 47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 +pair_coeff * * oxdna_coaxstk 46.0 0.4 0.6 0.22 0.58 2.0 2.541592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 -0.65 2.0 -0.65 + +# NVE ensemble +fix 1 all nve/dotc/langevin 0.1 0.1 0.03 457145 angmom 10 +#fix 1 all nve/dot + +timestep 1e-5 + +#comm_style tiled +#fix 3 all balance 10000 1.1 rcb + +#compute mol all chunk/atom molecule +#compute mychunk all vcm/chunk mol +#fix 4 all ave/time 10000 1 10000 c_mychunk[1] c_mychunk[2] c_mychunk[3] file vcm.txt mode vector + +dump pos all xyz ${ofreq} traj.${number}.xyz +dump pos all xyz 1000 traj.${number}.xyz +dump pos all xyz 1000 traj.2.xyz + +compute quat all property/atom quatw quati quatj quatk +dump quat all custom ${ofreq} quat.${number}.txt id c_quat[1] c_quat[2] c_quat[3] c_quat[4] +dump quat all custom 1000 quat.${number}.txt id c_quat[1] c_quat[2] c_quat[3] c_quat[4] +dump quat all custom 1000 quat.2.txt id c_quat[1] c_quat[2] c_quat[3] c_quat[4] +dump_modify quat sort id +dump_modify quat format line "%d %13.6le %13.6le %13.6le %13.6le" + +compute erot all erotate/asphere +compute ekin all ke +compute epot all pe +variable erot equal c_erot +variable ekin equal c_ekin +variable epot equal c_epot +variable etot equal c_erot+c_ekin+c_epot +fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes +fix 5 all print 1000 "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes + +dump out all custom ${ofreq} out.${number}.txt id x y z vx vy vz fx fy fz tqx tqy tqz +dump out all custom 1000 out.${number}.txt id x y z vx vy vz fx fy fz tqx tqy tqz +dump out all custom 1000 out.2.txt id x y z vx vy vz fx fy fz tqx tqy tqz +dump_modify out sort id +dump_modify out format line "%d %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le" + +run 1000000 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 1.92828 + ghost atom cutoff = 1.92828 + binsize = 0.964142, bins = 42 42 42 + 5 neighbor lists, perpetual/occasional/extra = 5 0 0 + (1) pair oxdna_excv, perpetual + pair build: half/bin/newtoff + stencil: half/bin/3d/newtoff + bin: standard + (2) pair oxdna_stk, perpetual, copy from (1) + pair build: copy + stencil: none + bin: none + (3) pair oxdna_hbond, perpetual, copy from (1) + pair build: copy + stencil: none + bin: none + (4) pair oxdna_xstk, perpetual, copy from (1) + pair build: copy + stencil: none + bin: none + (5) pair oxdna_coaxstk, perpetual, copy from (1) + pair build: copy + stencil: none + bin: none +Memory usage per processor = 5.86834 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0 -1.5235228 0.036645354 -1.4868774 0.0001381923 +1000 ekin = 1.49614652156894 | erot = 1.75090279645535 | epot = -23.8206831446224 | etot = -20.5736338265981 +2000 ekin = 1.96330012736289 | erot = 2.01587683474859 | epot = -23.8528375009749 | etot = -19.8736605388634 +3000 ekin = 2.62843523750618 | erot = 2.14975073440421 | epot = -23.8391341088199 | etot = -19.0609481369095 +4000 ekin = 2.05927166520202 | erot = 1.47879579795202 | epot = -23.7404684943428 | etot = -20.2024010311888 +5000 ekin = 1.74843327725752 | erot = 2.5328681486403 | epot = -23.6857850284757 | etot = -19.4044836025778 +6000 ekin = 3.24822953413179 | erot = 2.06062391469665 | epot = -23.6013191863072 | etot = -18.2924657374788 +7000 ekin = 3.19456215079309 | erot = 2.709098180417 | epot = -23.4780749164685 | etot = -17.5744145852584 +8000 ekin = 2.79726303308535 | erot = 2.62875281559836 | epot = -23.3734883547158 | etot = -17.9474725060321 +9000 ekin = 2.69945590080813 | erot = 2.63027986240737 | epot = -23.2335273954655 | etot = -17.90379163225 +10000 ekin = 2.56974141287296 | erot = 1.93933958651996 | epot = -23.0919762641582 | etot = -18.5828952647653 +11000 ekin = 2.32567099277375 | erot = 2.06479523670515 | epot = -22.9353867544319 | etot = -18.544920524953 +12000 ekin = 2.77169402866362 | erot = 2.09830558666258 | epot = -22.8351976672357 | etot = -17.9651980519095 +13000 ekin = 2.69598353689796 | erot = 2.41711201732723 | epot = -22.7400138862431 | etot = -17.626918332018 +14000 ekin = 3.1334579580383 | erot = 2.53532702932998 | epot = -22.6350707598521 | etot = -16.9662857724838 +15000 ekin = 2.9656032532295 | erot = 1.85010119466727 | epot = -22.444762403306 | etot = -17.6290579554092 +16000 ekin = 2.07825989233683 | erot = 2.10063349350034 | epot = -22.2558583689034 | etot = -18.0769649830663 +17000 ekin = 1.88399998360041 | erot = 2.24717723319111 | epot = -22.0127287878664 | etot = -17.8815515710749 +18000 ekin = 2.23828011017454 | erot = 1.26968198789858 | epot = -21.8818104058921 | etot = -18.373848307819 +19000 ekin = 2.42778846599867 | erot = 2.43113738389864 | epot = -21.7575409167212 | etot = -16.8986150668239 +20000 ekin = 2.5712102550974 | erot = 2.13994990964724 | epot = -21.6294795540322 | etot = -16.9183193892875 +21000 ekin = 3.00348678966044 | erot = 2.43377679054895 | epot = -21.8115117550592 | etot = -16.3742481748498 +22000 ekin = 3.01246007715685 | erot = 1.85491935783154 | epot = -21.9623330321469 | etot = -17.0949535971585 +23000 ekin = 2.68256962957575 | erot = 2.24568926565764 | epot = -21.9838474122309 | etot = -17.0555885169975 +24000 ekin = 2.6475423993399 | erot = 2.7905084842627 | epot = -21.9644015536497 | etot = -16.5263506700471 +25000 ekin = 2.26595912532915 | erot = 2.29826610161447 | epot = -22.0339647378375 | etot = -17.4697395108938 +26000 ekin = 1.57202835672771 | erot = 2.58750277437912 | epot = -22.1251822215438 | etot = -17.9656510904369 +27000 ekin = 1.72904489902235 | erot = 3.80367405786028 | epot = -22.2731730115348 | etot = -16.7404540546522 +28000 ekin = 2.16917898567096 | erot = 2.33197984216678 | epot = -22.4040512543015 | etot = -17.9028924264638 +29000 ekin = 2.03938855139806 | erot = 1.85062463635363 | epot = -22.3849683608754 | etot = -18.4949551731237 +30000 ekin = 2.39112106244584 | erot = 1.90031899258942 | epot = -22.3798820011513 | etot = -18.088441946116 +31000 ekin = 2.59697904005362 | erot = 2.72682318147846 | epot = -22.4247229573759 | etot = -17.1009207358438 +32000 ekin = 2.03064348556913 | erot = 2.81325740339377 | epot = -22.4433623492111 | etot = -17.5994614602482 +33000 ekin = 2.12003453944351 | erot = 3.64050408590927 | epot = -22.3677475127241 | etot = -16.6072088873713 +34000 ekin = 2.348158841891 | erot = 3.10198857969537 | epot = -22.2650287039369 | etot = -16.8148812823505 +35000 ekin = 2.40810141673499 | erot = 2.02526893619995 | epot = -22.1682708073597 | etot = -17.7349004544248 +36000 ekin = 1.95522222589491 | erot = 1.98630090932158 | epot = -22.0520180584441 | etot = -18.1104949232276 +37000 ekin = 1.5499677208105 | erot = 2.58119652212408 | epot = -22.0224096048277 | etot = -17.8912453618931 +38000 ekin = 2.18083314349961 | erot = 2.86375179949222 | epot = -21.952917190955 | etot = -16.9083322479632 +39000 ekin = 2.5645549996432 | erot = 2.48383083671692 | epot = -21.9282595649983 | etot = -16.8798737286382 +40000 ekin = 2.08751658470929 | erot = 1.90783605943514 | epot = -21.9603977421909 | etot = -17.9650450980465 +41000 ekin = 2.31790617488785 | erot = 2.54990935344173 | epot = -22.028286948803 | etot = -17.1604714204734 +42000 ekin = 2.62186375880614 | erot = 2.04566423038298 | epot = -21.9917139997844 | etot = -17.3241860105953 +43000 ekin = 2.20338683759008 | erot = 1.67979267989782 | epot = -21.9947916346412 | etot = -18.1116121171533 +44000 ekin = 2.20986274403741 | erot = 2.42833871644384 | epot = -22.0573784343836 | etot = -17.4191769739023 +45000 ekin = 1.62464656382716 | erot = 2.22702024871188 | epot = -22.1658761343864 | etot = -18.3142093218474 +46000 ekin = 1.87407563444095 | erot = 3.00807472253612 | epot = -22.1057520918359 | etot = -17.2236017348588 +47000 ekin = 1.21124263516096 | erot = 1.94911560452689 | epot = -22.026773545862 | etot = -18.8664153061742 +48000 ekin = 2.42257367326737 | erot = 1.92767021493973 | epot = -21.991997857832 | etot = -17.6417539696249 +49000 ekin = 2.29381181597661 | erot = 2.72545454123754 | epot = -22.0164368279871 | etot = -16.9971704707729 +50000 ekin = 2.38783026666503 | erot = 3.433326911872 | epot = -21.9574968244726 | etot = -16.1363396459356 +51000 ekin = 2.67588258286085 | erot = 1.53502375055731 | epot = -21.9010065269692 | etot = -17.6901001935511 +52000 ekin = 2.98388020287996 | erot = 1.96483260759853 | epot = -21.9432039744631 | etot = -16.9944911639847 +53000 ekin = 2.4694830257379 | erot = 4.21322426818287 | epot = -21.9189775703247 | etot = -15.236270276404 +54000 ekin = 2.42698190497806 | erot = 2.36285194201269 | epot = -21.8575716220614 | etot = -17.0677377750707 +55000 ekin = 2.25784474600011 | erot = 1.99371371980413 | epot = -21.9596885185457 | etot = -17.7081300527415 +56000 ekin = 2.25712902301484 | erot = 2.23260434648791 | epot = -22.0724977958174 | etot = -17.5827644263147 +57000 ekin = 2.48177857123124 | erot = 2.88986442974917 | epot = -22.1669561426238 | etot = -16.7953131416434 +58000 ekin = 2.51429272224742 | erot = 2.79030217964942 | epot = -22.2096473878118 | etot = -16.905052485915 +59000 ekin = 2.72929518570768 | erot = 2.15447115414733 | epot = -22.2517539626361 | etot = -17.3679876227811 +60000 ekin = 3.32388810344946 | erot = 1.93930951341757 | epot = -22.1797248130298 | etot = -16.9165271961627 +61000 ekin = 2.30671109407827 | erot = 1.77304241052243 | epot = -22.0767437566839 | etot = -17.9969902520832 +62000 ekin = 2.72060955789208 | erot = 1.67802302795829 | epot = -21.8973313663308 | etot = -17.4986987804804 +63000 ekin = 3.56000021372285 | erot = 1.92583738598316 | epot = -21.6723092216463 | etot = -16.1864716219403 +64000 ekin = 3.51177870508451 | erot = 3.13508975405951 | epot = -21.6758915867531 | etot = -15.0290231276091 +65000 ekin = 3.2005301710718 | erot = 3.95264471464506 | epot = -21.6311639350077 | etot = -14.4779890492908 +66000 ekin = 2.72967475559785 | erot = 2.45813553806806 | epot = -21.4448895003835 | etot = -16.2570792067176 +67000 ekin = 2.50343538731808 | erot = 2.13293808102382 | epot = -21.3141525191899 | etot = -16.677779050848 +68000 ekin = 2.46300019104773 | erot = 2.46863210662216 | epot = -21.2892167000905 | etot = -16.3575844024206 +69000 ekin = 2.37584667564673 | erot = 2.74291339841129 | epot = -21.2064635118194 | etot = -16.0877034377614 +70000 ekin = 3.26285356809331 | erot = 2.51042372393914 | epot = -21.41244494353 | etot = -15.6391676514975 +71000 ekin = 2.66913861992221 | erot = 2.55668899980719 | epot = -21.6258201103238 | etot = -16.3999924905944 +72000 ekin = 2.00971200125779 | erot = 2.49698570340544 | epot = -21.7695945678049 | etot = -17.2628968631416 +73000 ekin = 1.79303319582106 | erot = 2.32719504675571 | epot = -21.8344400593072 | etot = -17.7142118167304 +74000 ekin = 3.20975817271137 | erot = 2.17418904048607 | epot = -21.8700785103794 | etot = -16.486131297182 +75000 ekin = 2.62222492512672 | erot = 2.17579607182323 | epot = -21.9098317947431 | etot = -17.1118107977931 +76000 ekin = 2.07553467952232 | erot = 1.94844821886774 | epot = -21.9674330778833 | etot = -17.9434501794933 +77000 ekin = 2.11543332748601 | erot = 2.17317079590666 | epot = -22.0057535117431 | etot = -17.7171493883504 +78000 ekin = 2.54992738699244 | erot = 2.47923008296565 | epot = -21.9685967808522 | etot = -16.9394393108942 +79000 ekin = 3.19569687983596 | erot = 2.48232691611369 | epot = -21.903671848234 | etot = -16.2256480522844 +80000 ekin = 2.47604466394306 | erot = 1.85156321520255 | epot = -21.8097355414508 | etot = -17.4821276623052 +81000 ekin = 2.25712868342627 | erot = 2.20983613398162 | epot = -21.7423170287498 | etot = -17.2753522113419 +82000 ekin = 1.47913218964988 | erot = 2.00418511210568 | epot = -21.6402664076068 | etot = -18.1569491058512 +83000 ekin = 2.12868648791538 | erot = 3.32609240647636 | epot = -21.5959248367401 | etot = -16.1411459423484 +84000 ekin = 2.69571542285034 | erot = 2.05296939088633 | epot = -21.4980288633258 | etot = -16.7493440495892 +85000 ekin = 3.08412978834195 | erot = 2.89128996753952 | epot = -21.4287572209888 | etot = -15.4533374651074 +86000 ekin = 3.35533205809252 | erot = 2.79876669686449 | epot = -21.4656597509508 | etot = -15.3115609959938 +87000 ekin = 3.69461965969307 | erot = 2.35693434217968 | epot = -21.5020700390877 | etot = -15.450516037215 +88000 ekin = 3.30907405284496 | erot = 2.31420560112809 | epot = -21.5603789816954 | etot = -15.9370993277224 +89000 ekin = 3.44964820949576 | erot = 1.73610578071896 | epot = -21.5684513367002 | etot = -16.3826973464854 +90000 ekin = 2.56335982783638 | erot = 2.20715515602082 | epot = -21.3918390595398 | etot = -16.6213240756826 +91000 ekin = 2.05044701577588 | erot = 2.51747311859853 | epot = -21.3024139171251 | etot = -16.7344937827507 +92000 ekin = 2.24456349041457 | erot = 2.17797329723787 | epot = -21.2569243269051 | etot = -16.8343875392527 +93000 ekin = 2.05991638851396 | erot = 3.06631576799572 | epot = -21.3004745196488 | etot = -16.1742423631391 +94000 ekin = 2.13529561133577 | erot = 3.39144877083674 | epot = -21.4496470141994 | etot = -15.9229026320269 +95000 ekin = 2.12045290856943 | erot = 2.0458068119829 | epot = -21.5547366061458 | etot = -17.3884768855935 +96000 ekin = 2.76240529079051 | erot = 1.8654524693251 | epot = -21.5983540475736 | etot = -16.970496287458 +97000 ekin = 1.94679946254824 | erot = 2.78421416223404 | epot = -21.6359997440668 | etot = -16.9049861192846 +98000 ekin = 2.01937946494822 | erot = 2.04792191064503 | epot = -21.6827714303175 | etot = -17.6154700547242 +99000 ekin = 2.54738253369805 | erot = 3.56682710696552 | epot = -21.7840120516968 | etot = -15.6698024110332 +100000 ekin = 1.8307068355132 | erot = 2.40733195432746 | epot = -21.9545949605757 | etot = -17.716556170735 +101000 ekin = 1.69092364273446 | erot = 3.55184081762365 | epot = -21.9449326472819 | etot = -16.7021681869238 +102000 ekin = 1.56386354266932 | erot = 3.32388640215736 | epot = -21.8454554947456 | etot = -16.9577055499189 +103000 ekin = 1.96484526731342 | erot = 2.30983312431387 | epot = -21.7576498161625 | etot = -17.4829714245352 +104000 ekin = 1.97865631050613 | erot = 2.72424316705071 | epot = -21.7337012889912 | etot = -17.0308018114344 +105000 ekin = 1.83487172674599 | erot = 1.94595432696185 | epot = -21.657834701583 | etot = -17.8770086478751 +106000 ekin = 1.6366897142633 | erot = 1.93925541538113 | epot = -21.6746725484957 | etot = -18.0987274188512 +107000 ekin = 2.51873644620187 | erot = 1.56909017451402 | epot = -21.717051910472 | etot = -17.6292252897561 +108000 ekin = 2.11249075638776 | erot = 2.20525004289611 | epot = -21.6494730552808 | etot = -17.3317322559969 +109000 ekin = 2.24159608872319 | erot = 2.12272495365729 | epot = -21.5207192824739 | etot = -17.1563982400934 +110000 ekin = 1.74916631204129 | erot = 2.51676862919524 | epot = -21.564760211403 | etot = -17.2988252701665 +111000 ekin = 2.27000229652103 | erot = 2.2002686970943 | epot = -21.555114919467 | etot = -17.0848439258517 +112000 ekin = 2.59494936344745 | erot = 2.41345068493912 | epot = -21.5038288720061 | etot = -16.4954288236195 +113000 ekin = 2.37886604551589 | erot = 3.07334906424499 | epot = -21.4720747382066 | etot = -16.0198596284457 +114000 ekin = 2.33061189317557 | erot = 2.34781821237219 | epot = -21.4305233344781 | etot = -16.7520932289304 +115000 ekin = 1.67523795253657 | erot = 3.12948144871154 | epot = -21.4720764687519 | etot = -16.6673570675038 +116000 ekin = 1.47744303421873 | erot = 2.26169335286101 | epot = -21.5939720831378 | etot = -17.8548356960581 +117000 ekin = 1.69534100159721 | erot = 2.31248398174919 | epot = -21.6149253467541 | etot = -17.6071003634077 +118000 ekin = 2.19386318524122 | erot = 2.29352395524594 | epot = -21.576361616007 | etot = -17.0889744755199 +119000 ekin = 2.5191970360062 | erot = 2.43577138611368 | epot = -21.5781474556852 | etot = -16.6231790335653 +120000 ekin = 1.73978870610322 | erot = 2.0767455573787 | epot = -21.4761553083245 | etot = -17.6596210448426 +121000 ekin = 2.77341762423398 | erot = 2.28176731373623 | epot = -21.4407939729028 | etot = -16.3856090349326 +122000 ekin = 3.11617717465277 | erot = 3.31312276327183 | epot = -21.511455628816 | etot = -15.0821556908914 +123000 ekin = 2.82613932480871 | erot = 3.27886938469139 | epot = -21.5264847290832 | etot = -15.4214760195831 +124000 ekin = 2.11382909437848 | erot = 2.81452053245659 | epot = -21.4368153947281 | etot = -16.508465767893 +125000 ekin = 1.71279948621423 | erot = 1.36677369018734 | epot = -21.3250699292746 | etot = -18.245496752873 +126000 ekin = 2.48128562720637 | erot = 3.14699077916806 | epot = -21.3197029336406 | etot = -15.6914265272662 +127000 ekin = 2.36762702213375 | erot = 2.29157518496132 | epot = -21.1887250041505 | etot = -16.5295227970554 +128000 ekin = 2.72226279046872 | erot = 1.79810330980078 | epot = -21.4896803279506 | etot = -16.9693142276811 +129000 ekin = 2.75003902479997 | erot = 3.027309139022 | epot = -21.6744401079296 | etot = -15.8970919441076 +130000 ekin = 3.20833295988178 | erot = 2.57661722540566 | epot = -21.7843532672336 | etot = -15.9994030819462 +131000 ekin = 2.58466073110497 | erot = 2.46200041603364 | epot = -21.7883098234093 | etot = -16.7416486762706 +132000 ekin = 2.5490771915238 | erot = 3.3306783117464 | epot = -21.7425792516345 | etot = -15.8628237483643 +133000 ekin = 2.02706942408774 | erot = 2.81859677347562 | epot = -21.6061585400957 | etot = -16.7604923425323 +134000 ekin = 1.5584258802616 | erot = 1.69678989877565 | epot = -21.5506495989679 | etot = -18.2954338199307 +135000 ekin = 2.2986114956191 | erot = 2.12634394485156 | epot = -21.5004378279153 | etot = -17.0754823874446 +136000 ekin = 2.13867447786775 | erot = 3.04028695230162 | epot = -21.3172106469692 | etot = -16.1382492167999 +137000 ekin = 2.74742523938622 | erot = 2.52364273490635 | epot = -21.1711810804976 | etot = -15.900113106205 +138000 ekin = 3.3532473892815 | erot = 1.79449276204393 | epot = -21.2608232910494 | etot = -16.1130831397239 +139000 ekin = 2.72245549602606 | erot = 1.80503085636645 | epot = -21.4672296987601 | etot = -16.9397433463676 +140000 ekin = 2.62974671826399 | erot = 2.50232757968959 | epot = -21.5916593357946 | etot = -16.459585037841 +141000 ekin = 2.74587325717046 | erot = 2.53242753801883 | epot = -21.6525311380068 | etot = -16.3742303428175 +142000 ekin = 3.41700085868098 | erot = 3.51207555078282 | epot = -21.6095008660999 | etot = -14.6804244566361 +143000 ekin = 2.46333450845632 | erot = 2.05297010760181 | epot = -21.5949480238741 | etot = -17.0786434078159 +144000 ekin = 3.64729606756692 | erot = 3.02446997506161 | epot = -21.5461160608919 | etot = -14.8743500182634 +145000 ekin = 3.57350961577203 | erot = 2.73467253611216 | epot = -21.4063745862665 | etot = -15.0981924343823 +146000 ekin = 3.83193765182677 | erot = 2.47873385792787 | epot = -21.3582073979571 | etot = -15.0475358882025 +147000 ekin = 3.30953986842749 | erot = 2.04170522084986 | epot = -21.2238441144304 | etot = -15.872599025153 +148000 ekin = 2.6142570336664 | erot = 1.62737844216267 | epot = -21.0020034389607 | etot = -16.7603679631317 +149000 ekin = 2.89562212415436 | erot = 2.27261351545744 | epot = -20.8628627064954 | etot = -15.6946270668836 +150000 ekin = 2.79215503844707 | erot = 2.92954651533703 | epot = -20.8565527520316 | etot = -15.1348511982475 +151000 ekin = 2.14463724952435 | erot = 2.11026835993803 | epot = -20.8281637719936 | etot = -16.5732581625312 +152000 ekin = 2.57274126185354 | erot = 2.59113908272412 | epot = -20.7138574626241 | etot = -15.5499771180464 +153000 ekin = 2.10511233760567 | erot = 2.29133241841737 | epot = -20.8042944467177 | etot = -16.4078496906946 +154000 ekin = 2.26903940298295 | erot = 2.57680252716254 | epot = -20.8814036939993 | etot = -16.0355617638538 +155000 ekin = 2.01108094510076 | erot = 3.00392051192603 | epot = -20.8246010194449 | etot = -15.8095995624181 +156000 ekin = 2.13528886629654 | erot = 3.1650337042242 | epot = -20.6269681227681 | etot = -15.3266455522473 +157000 ekin = 2.42374043605674 | erot = 1.93008825289414 | epot = -20.6211477594389 | etot = -16.2673190704881 +158000 ekin = 2.17812132963351 | erot = 2.43389128144301 | epot = -20.672068895338 | etot = -16.0600562842614 +159000 ekin = 2.95924222298297 | erot = 2.27328695819123 | epot = -20.7500316409538 | etot = -15.5175024597796 +160000 ekin = 2.14969499797284 | erot = 2.39115009228068 | epot = -20.8223262594404 | etot = -16.2814811691869 +161000 ekin = 2.07425428667066 | erot = 2.45183719222987 | epot = -20.902884675455 | etot = -16.3767931965544 +162000 ekin = 1.75729111577614 | erot = 2.60530523569019 | epot = -20.9517367489952 | etot = -16.5891403975288 +163000 ekin = 2.20277636953308 | erot = 1.98530644481469 | epot = -21.0546737394893 | etot = -16.8665909251415 +164000 ekin = 2.79826796183382 | erot = 1.42344840824721 | epot = -21.1610565124882 | etot = -16.9393401424072 +165000 ekin = 2.69798229174462 | erot = 2.31781118839531 | epot = -21.1993587045937 | etot = -16.1835652244537 +166000 ekin = 3.34769156156299 | erot = 2.40275118503986 | epot = -21.199143771974 | etot = -15.4487010253711 +167000 ekin = 2.97948043719232 | erot = 2.01975976280746 | epot = -21.2141517832847 | etot = -16.2149115832849 +168000 ekin = 3.11629700133725 | erot = 1.81589156246057 | epot = -21.2254082320934 | etot = -16.2932196682956 +169000 ekin = 2.23067969350634 | erot = 2.58599426553822 | epot = -21.0323953562047 | etot = -16.2157213971601 +170000 ekin = 2.51001635704059 | erot = 2.40849573582855 | epot = -20.7962537985022 | etot = -15.8777417056331 +171000 ekin = 1.97662598765207 | erot = 2.37061338477177 | epot = -20.6882812131574 | etot = -16.3410418407336 +172000 ekin = 2.92030927492427 | erot = 3.21214042042895 | epot = -20.6354434205534 | etot = -14.5029937252002 +173000 ekin = 2.63693220687232 | erot = 2.06856546016442 | epot = -20.6284974392498 | etot = -15.9229997722131 +174000 ekin = 2.40176110967848 | erot = 2.24965000462308 | epot = -20.6443236375272 | etot = -15.9929125232257 +175000 ekin = 2.6723400215483 | erot = 2.45564751954843 | epot = -20.6199663973605 | etot = -15.4919788562637 +176000 ekin = 2.01673245385969 | erot = 1.9183163407552 | epot = -20.7018386389012 | etot = -16.7667898442863 +177000 ekin = 2.596464795626 | erot = 2.77555896067216 | epot = -20.680831154501 | etot = -15.3088073982029 +178000 ekin = 1.79403744814965 | erot = 2.59658511857168 | epot = -20.6430800433685 | etot = -16.2524574766471 +179000 ekin = 2.50042302146027 | erot = 2.3804509912764 | epot = -20.672604271769 | etot = -15.7917302590323 +180000 ekin = 1.75245031261165 | erot = 2.43038734690239 | epot = -20.7500122103258 | etot = -16.5671745508118 +181000 ekin = 1.79222190023225 | erot = 2.9995810657549 | epot = -20.6814484132573 | etot = -15.8896454472702 +182000 ekin = 1.66320587744905 | erot = 2.02141629353652 | epot = -20.6093107101905 | etot = -16.9246885392049 +183000 ekin = 2.02763354551119 | erot = 2.76248868330122 | epot = -20.6551126707042 | etot = -15.8649904418918 +184000 ekin = 2.689280625141 | erot = 2.38653242821286 | epot = -20.7221229531515 | etot = -15.6463098997976 +185000 ekin = 2.85555769078968 | erot = 3.20157781317535 | epot = -20.7532243447741 | etot = -14.6960888408091 +186000 ekin = 3.12742181751061 | erot = 2.4316211912361 | epot = -20.7478016211784 | etot = -15.1887586124317 +187000 ekin = 2.69074637277626 | erot = 3.38748449363914 | epot = -20.7059570599901 | etot = -14.6277261935747 +188000 ekin = 2.90397409317556 | erot = 3.02443513582803 | epot = -20.6580601944958 | etot = -14.7296509654922 +189000 ekin = 2.64499724493202 | erot = 1.85342875921967 | epot = -20.6384234388236 | etot = -16.1399974346719 +190000 ekin = 2.22494381967129 | erot = 1.89311871438148 | epot = -20.6512398366832 | etot = -16.5331773026304 +191000 ekin = 2.29157465664714 | erot = 2.07004536140891 | epot = -20.5939652903896 | etot = -16.2323452723336 +192000 ekin = 2.15052887951929 | erot = 3.12166290778087 | epot = -20.6333128287897 | etot = -15.3611210414895 +193000 ekin = 1.87092924105458 | erot = 1.87941587400646 | epot = -20.5855445122693 | etot = -16.8351993972082 +194000 ekin = 2.37715084522887 | erot = 1.98514836795963 | epot = -20.4486333116777 | etot = -16.0863340984892 +195000 ekin = 3.10737682683424 | erot = 2.12084920255646 | epot = -20.3624082056158 | etot = -15.1341821762251 +196000 ekin = 2.66377584157542 | erot = 2.51611802410216 | epot = -20.3161800341534 | etot = -15.1362861684758 +197000 ekin = 2.55717527305699 | erot = 2.13934182607511 | epot = -20.1972494584624 | etot = -15.5007323593303 +198000 ekin = 2.66247910267158 | erot = 1.81382021925718 | epot = -20.2416535082469 | etot = -15.7653541863181 +199000 ekin = 2.50843393203803 | erot = 2.28227775412454 | epot = -20.2455168818441 | etot = -15.4548051956815 +200000 ekin = 2.85527685835945 | erot = 1.42075350855661 | epot = -20.1743661843674 | etot = -15.8983358174514 +201000 ekin = 2.65092507706535 | erot = 1.58445887490308 | epot = -20.1821958097415 | etot = -15.9468118577731 +202000 ekin = 2.26420522884368 | erot = 2.22171385541039 | epot = -20.1532078398484 | etot = -15.6672887555943 +203000 ekin = 2.07842180535066 | erot = 1.93116003098681 | epot = -20.0241969326039 | etot = -16.0146150962664 +204000 ekin = 2.11748699693491 | erot = 1.80837266686096 | epot = -19.9651494882121 | etot = -16.0392898244163 +205000 ekin = 1.25146527073357 | erot = 2.07954981334825 | epot = -20.0099023437529 | etot = -16.678887259671 +206000 ekin = 1.36328965507963 | erot = 2.21612180676372 | epot = -19.9633812565231 | etot = -16.3839697946798 +207000 ekin = 1.81533520672035 | erot = 1.76077603629941 | epot = -20.019010107711 | etot = -16.4428988646912 +208000 ekin = 1.74823318713219 | erot = 3.36206449545001 | epot = -20.3175771772823 | etot = -15.2072794947001 +209000 ekin = 2.5923577770492 | erot = 2.38143199394745 | epot = -20.4531817762059 | etot = -15.4793920052092 +210000 ekin = 3.02134860848099 | erot = 3.21241527784009 | epot = -20.525223667276 | etot = -14.291459780955 +211000 ekin = 2.39665996855035 | erot = 2.05951351100866 | epot = -20.6417441249187 | etot = -16.1855706453596 +212000 ekin = 2.3235081214966 | erot = 1.95802058636404 | epot = -20.7122012219679 | etot = -16.4306725141073 +213000 ekin = 1.94629207952043 | erot = 2.58883926960585 | epot = -20.8120828304574 | etot = -16.2769514813311 +214000 ekin = 1.99258342137159 | erot = 2.50729778853011 | epot = -20.8723291571892 | etot = -16.3724479472875 +215000 ekin = 1.91261753667886 | erot = 3.12501134800246 | epot = -20.8510938105609 | etot = -15.8134649258796 +216000 ekin = 1.9105272540761 | erot = 1.88263843324128 | epot = -20.8756157701735 | etot = -17.0824500828561 +217000 ekin = 2.15704524981687 | erot = 1.986368857959 | epot = -20.9614505069173 | etot = -16.8180363991414 +218000 ekin = 2.52403426297063 | erot = 1.68761689471414 | epot = -20.9835171384937 | etot = -16.771865980809 +219000 ekin = 2.70259520815988 | erot = 2.18196313984078 | epot = -21.0641635927383 | etot = -16.1796052447377 +220000 ekin = 1.78634533298715 | erot = 2.98389550796978 | epot = -21.0763994740962 | etot = -16.3061586331392 +221000 ekin = 1.85000543747427 | erot = 2.76223911448064 | epot = -21.0751339685299 | etot = -16.462889416575 +222000 ekin = 2.60901732885338 | erot = 2.87748957848668 | epot = -21.0105669101658 | etot = -15.5240600028258 +223000 ekin = 2.93969132984981 | erot = 1.96251607796716 | epot = -21.0341836716779 | etot = -16.1319762638609 +224000 ekin = 2.69617374345807 | erot = 2.42055295899735 | epot = -20.9692873445946 | etot = -15.8525606421392 +225000 ekin = 1.86627964840671 | erot = 3.43696431183733 | epot = -20.9712141012097 | etot = -15.6679701409656 +226000 ekin = 2.25573239791907 | erot = 2.40070592420064 | epot = -21.0550148122853 | etot = -16.3985764901656 +227000 ekin = 2.63593478722216 | erot = 2.6376987902064 | epot = -21.0956960470277 | etot = -15.8220624695992 +228000 ekin = 1.99028781766327 | erot = 2.28906970548484 | epot = -21.1149959992142 | etot = -16.8356384760661 +229000 ekin = 1.75647249193027 | erot = 1.8103012451566 | epot = -21.1928724807748 | etot = -17.6260987436879 +230000 ekin = 2.69662060502401 | erot = 2.2248428102686 | epot = -21.2262690615474 | etot = -16.3048056462548 +231000 ekin = 3.05129947933423 | erot = 2.77935455227377 | epot = -21.2210071317733 | etot = -15.3903531001653 +232000 ekin = 1.73530254825593 | erot = 1.70690642763195 | epot = -21.2414451190464 | etot = -17.7992361431585 +233000 ekin = 1.73446783175374 | erot = 1.56594401711368 | epot = -21.2072395470604 | etot = -17.9068276981929 +234000 ekin = 2.25823447570042 | erot = 2.07351347000649 | epot = -21.1382125073551 | etot = -16.8064645616482 +235000 ekin = 1.93196743383772 | erot = 2.49383993682953 | epot = -21.0901594458147 | etot = -16.6643520751475 +236000 ekin = 2.18708564015113 | erot = 1.93799741883138 | epot = -21.0457645041713 | etot = -16.9206814451887 +237000 ekin = 2.31927197737341 | erot = 2.68002429442956 | epot = -21.1116991267123 | etot = -16.1124028549093 +238000 ekin = 2.2570764880844 | erot = 2.71130604918471 | epot = -21.1399399186614 | etot = -16.1715573813923 +239000 ekin = 2.74968690386232 | erot = 2.44110731361884 | epot = -21.0935232031591 | etot = -15.9027289856779 +240000 ekin = 3.16181550246157 | erot = 2.15895930936996 | epot = -20.9508561517885 | etot = -15.6300813399569 +241000 ekin = 3.11838290974597 | erot = 2.65399053310231 | epot = -20.8603196248786 | etot = -15.0879461820303 +242000 ekin = 2.16339368190561 | erot = 2.36950819979959 | epot = -20.7961339994623 | etot = -16.2632321177571 +243000 ekin = 1.45504775547085 | erot = 2.75429611736436 | epot = -20.7267164023363 | etot = -16.5173725295011 +244000 ekin = 1.84854193189792 | erot = 2.39837785157291 | epot = -20.5308848857221 | etot = -16.2839651022513 +245000 ekin = 1.98408303504688 | erot = 2.68046618163063 | epot = -20.4132410198282 | etot = -15.7486918031507 +246000 ekin = 2.09640880296741 | erot = 2.41536205534837 | epot = -20.4482333752376 | etot = -15.9364625169218 +247000 ekin = 1.65585462684788 | erot = 2.3076178775036 | epot = -20.4232326856542 | etot = -16.4597601813027 +248000 ekin = 1.87248111087146 | erot = 2.55577268639943 | epot = -20.5088903034621 | etot = -16.0806365061912 +249000 ekin = 1.97657113688943 | erot = 2.04750281661186 | epot = -20.6312875011521 | etot = -16.6072135476508 +250000 ekin = 1.63999696475991 | erot = 3.33671198556551 | epot = -20.6691841697288 | etot = -15.6924752194034 +251000 ekin = 2.21236015508914 | erot = 3.24698253165774 | epot = -20.6254420215408 | etot = -15.166099334794 +252000 ekin = 2.08493929877742 | erot = 2.56995142027005 | epot = -20.6585231177129 | etot = -16.0036323986654 +253000 ekin = 1.65758042166635 | erot = 3.1534428105887 | epot = -20.6259819018173 | etot = -15.8149586695622 +254000 ekin = 2.22844036376733 | erot = 2.94733617118915 | epot = -20.4363400719084 | etot = -15.2605635369519 +255000 ekin = 2.37914768460388 | erot = 2.77307969202392 | epot = -20.2912194310752 | etot = -15.1389920544474 +256000 ekin = 1.88103883734878 | erot = 2.62055239014206 | epot = -20.2665979325601 | etot = -15.7650067050693 +257000 ekin = 2.1018942549988 | erot = 3.1878721179202 | epot = -20.2122751669514 | etot = -14.9225087940324 +258000 ekin = 2.0191103652464 | erot = 1.85519757104276 | epot = -20.3340734447764 | etot = -16.4597655084872 +259000 ekin = 2.6922167457736 | erot = 2.86646685521646 | epot = -20.489513618079 | etot = -14.9308300170889 +260000 ekin = 2.75370653176992 | erot = 2.19304245845126 | epot = -20.5378118554131 | etot = -15.5910628651919 +261000 ekin = 2.79585518014922 | erot = 2.32377822146476 | epot = -20.6056025256341 | etot = -15.4859691240201 +262000 ekin = 3.54536609742409 | erot = 1.75860156695966 | epot = -20.6458840134888 | etot = -15.3419163491051 +263000 ekin = 3.02919569427601 | erot = 2.40011348876969 | epot = -20.630274507631 | etot = -15.2009653245853 +264000 ekin = 2.26895264261874 | erot = 2.04165430847121 | epot = -20.6422876149803 | etot = -16.3316806638903 +265000 ekin = 1.9508075036463 | erot = 2.56756324858484 | epot = -20.6985253023455 | etot = -16.1801545501143 +266000 ekin = 2.46881142774938 | erot = 3.38094465911609 | epot = -20.7753817438694 | etot = -14.925625657004 +267000 ekin = 1.7853586804105 | erot = 2.28285280843322 | epot = -20.7503581094449 | etot = -16.6821466206011 +268000 ekin = 2.0258128021118 | erot = 3.31200226132994 | epot = -20.7441992179594 | etot = -15.4063841545176 +269000 ekin = 1.95193363262323 | erot = 2.80862821989367 | epot = -20.6952773953213 | etot = -15.9347155428044 +270000 ekin = 2.24049386636217 | erot = 2.67605688080758 | epot = -20.6060018559468 | etot = -15.689451108777 +271000 ekin = 2.18728880979495 | erot = 3.14644835119797 | epot = -20.433774949995 | etot = -15.1000377890021 +272000 ekin = 2.5384506501529 | erot = 2.30767932935393 | epot = -20.3323710221327 | etot = -15.4862410426259 +273000 ekin = 1.91092141816532 | erot = 2.02884114503418 | epot = -20.3323164003355 | etot = -16.392553837136 +274000 ekin = 2.00201077675189 | erot = 2.2473977533196 | epot = -20.4133077351674 | etot = -16.1638992050959 +275000 ekin = 1.90002174167953 | erot = 3.09396604575781 | epot = -20.518857147306 | etot = -15.5248693598686 +276000 ekin = 3.42022624026197 | erot = 2.44500094165597 | epot = -20.5242331063397 | etot = -14.6590059244217 +277000 ekin = 2.52964660025681 | erot = 1.48904381590211 | epot = -20.5529254884842 | etot = -16.5342350723253 +278000 ekin = 2.69300481592805 | erot = 2.21086331794976 | epot = -20.6371726797766 | etot = -15.7333045458988 +279000 ekin = 2.06735415489227 | erot = 2.382227266177 | epot = -20.7491398905203 | etot = -16.299558469451 +280000 ekin = 2.4886042523457 | erot = 3.5613229158021 | epot = -20.6699548873107 | etot = -14.6200277191629 +281000 ekin = 1.90441163322751 | erot = 1.79497535131644 | epot = -20.715906431947 | etot = -17.016519447403 +282000 ekin = 2.33095857872676 | erot = 3.04837838088249 | epot = -20.6642460711576 | etot = -15.2849091115484 +283000 ekin = 2.21600229118113 | erot = 2.22472102246678 | epot = -20.6685436394044 | etot = -16.2278203257565 +284000 ekin = 1.75300365697356 | erot = 2.23328987111686 | epot = -20.6627760913328 | etot = -16.6764825632424 +285000 ekin = 2.95523565894042 | erot = 1.78447986094553 | epot = -20.7891440320931 | etot = -16.0494285122072 +286000 ekin = 3.6183458495856 | erot = 1.85964064993697 | epot = -20.8865153333954 | etot = -15.4085288338729 +287000 ekin = 3.45019642375436 | erot = 3.04511814043035 | epot = -20.9873840136492 | etot = -14.4920694494645 +288000 ekin = 3.18720088698853 | erot = 1.5720229030937 | epot = -20.9864009810414 | etot = -16.2271771909591 +289000 ekin = 2.5608478504084 | erot = 2.81445519147579 | epot = -20.9705340879556 | etot = -15.5952310460714 +290000 ekin = 2.72624252203688 | erot = 2.38400173700865 | epot = -21.0105946007182 | etot = -15.9003503416727 +291000 ekin = 2.20033773414283 | erot = 2.34186000362125 | epot = -21.0219813276735 | etot = -16.4797835899095 +292000 ekin = 2.29840042157647 | erot = 2.02209533660268 | epot = -21.1315182276748 | etot = -16.8110224694956 +293000 ekin = 2.33001091331968 | erot = 2.26688501461713 | epot = -21.2386085899366 | etot = -16.6417126619998 +294000 ekin = 2.9410827764982 | erot = 2.84353738982769 | epot = -21.2706598388116 | etot = -15.4860396724858 +295000 ekin = 2.53290399864326 | erot = 2.28544866698067 | epot = -21.3748979385548 | etot = -16.5565452729309 +296000 ekin = 2.16067641375682 | erot = 2.94620070091482 | epot = -21.4337521213086 | etot = -16.3268750066369 +297000 ekin = 2.24926583136354 | erot = 3.25336959976865 | epot = -21.4373527750474 | etot = -15.9347173439152 +298000 ekin = 3.10846313958503 | erot = 2.34646924337333 | epot = -21.4333717530487 | etot = -15.9784393700903 +299000 ekin = 3.31511197641132 | erot = 2.31880709422657 | epot = -21.6554795582022 | etot = -16.0215604875643 +300000 ekin = 3.55361135148054 | erot = 1.349434009993 | epot = -21.8222050158382 | etot = -16.9191596543647 +301000 ekin = 2.61554795456796 | erot = 3.24257128482351 | epot = -21.8877761264506 | etot = -16.0296568870592 +302000 ekin = 3.21116542816786 | erot = 3.23002664819324 | epot = -21.9212179871792 | etot = -15.4800259108181 +303000 ekin = 2.61611282415465 | erot = 2.6387244451149 | epot = -21.9571218374925 | etot = -16.7022845682229 +304000 ekin = 2.26735623403648 | erot = 2.72550942939852 | epot = -21.9299761956721 | etot = -16.9371105322371 +305000 ekin = 2.23627056244713 | erot = 2.34507074243238 | epot = -21.8773560163852 | etot = -17.2960147115057 +306000 ekin = 1.83320616710097 | erot = 2.91717664379725 | epot = -21.7967330907637 | etot = -17.0463502798655 +307000 ekin = 2.40964424913805 | erot = 2.10289567897061 | epot = -21.7258397064498 | etot = -17.2132997783411 +308000 ekin = 2.80398072346264 | erot = 2.676234079123 | epot = -21.7487485522248 | etot = -16.2685337496392 +309000 ekin = 2.27419525677768 | erot = 2.149604525439 | epot = -21.7454606813031 | etot = -17.3216608990864 +310000 ekin = 2.51411324313689 | erot = 3.15443787212901 | epot = -21.7178786708583 | etot = -16.0493275555924 +311000 ekin = 2.35385094375374 | erot = 3.02222153592899 | epot = -21.6661482443677 | etot = -16.290075764685 +312000 ekin = 1.90696710450719 | erot = 3.2642195145096 | epot = -21.565697188217 | etot = -16.3945105692002 +313000 ekin = 1.71276993890253 | erot = 2.09939260940189 | epot = -21.5791878084186 | etot = -17.7670252601142 +314000 ekin = 2.33355472127616 | erot = 2.49813735947729 | epot = -21.5763460572024 | etot = -16.7446539764489 +315000 ekin = 2.65663736549479 | erot = 2.05740101522504 | epot = -21.6374256968268 | etot = -16.923387316107 +316000 ekin = 2.12214655919903 | erot = 1.75034258186841 | epot = -21.6350740155222 | etot = -17.7625848744547 +317000 ekin = 2.12694407785258 | erot = 1.98845011056189 | epot = -21.5848780687075 | etot = -17.469483880293 +318000 ekin = 2.1975939573631 | erot = 1.87817664459911 | epot = -21.5091314688958 | etot = -17.4333608669336 +319000 ekin = 1.85514163119059 | erot = 1.66418826395234 | epot = -21.2899233608572 | etot = -17.7705934657143 +320000 ekin = 2.52575993990281 | erot = 3.02952891590936 | epot = -21.1566922708423 | etot = -15.6014034150301 +321000 ekin = 1.90683773096803 | erot = 2.64035785855325 | epot = -21.1515505039891 | etot = -16.6043549144678 +322000 ekin = 1.93649467426924 | erot = 3.26342971956959 | epot = -21.0206283277041 | etot = -15.8207039338653 +323000 ekin = 2.02934789466049 | erot = 2.10129691891687 | epot = -20.9959583500593 | etot = -16.8653135364819 +324000 ekin = 2.22003247513426 | erot = 2.46095391808464 | epot = -21.0972773793232 | etot = -16.4162909861043 +325000 ekin = 2.63468656798802 | erot = 2.34463844530994 | epot = -21.1587478639543 | etot = -16.1794228506564 +326000 ekin = 1.78422348096676 | erot = 1.96771020959121 | epot = -21.1986567208758 | etot = -17.4467230303178 +327000 ekin = 2.95746239225788 | erot = 1.69681818413057 | epot = -21.2352353568295 | etot = -16.5809547804411 +328000 ekin = 2.73064453428835 | erot = 1.912154581859 | epot = -21.2297006702591 | etot = -16.5869015541118 +329000 ekin = 3.01456283113019 | erot = 3.13889409060928 | epot = -21.2717645235956 | etot = -15.1183076018562 +330000 ekin = 2.8689183797262 | erot = 1.99800278523283 | epot = -21.2607129387917 | etot = -16.3937917738326 +331000 ekin = 2.29553859998838 | erot = 2.07553686607888 | epot = -21.260368071885 | etot = -16.8892926058177 +332000 ekin = 2.41227920570138 | erot = 3.19125383020808 | epot = -21.3664428637389 | etot = -15.7629098278294 +333000 ekin = 2.44117049674751 | erot = 2.65877672941607 | epot = -21.460865728296 | etot = -16.3609185021324 +334000 ekin = 2.38061268197667 | erot = 2.93885193062896 | epot = -21.4514660171311 | etot = -16.1320014045255 +335000 ekin = 2.18761603807233 | erot = 3.53985212384993 | epot = -21.4183348050987 | etot = -15.6908666431764 +336000 ekin = 2.57441467403216 | erot = 2.11868417141345 | epot = -21.3427769419826 | etot = -16.649678096537 +337000 ekin = 2.70625222028216 | erot = 2.68369907455044 | epot = -21.2551457061692 | etot = -15.8651944113366 +338000 ekin = 1.86562070893094 | erot = 2.21584746568675 | epot = -21.27176267581 | etot = -17.1902945011923 +339000 ekin = 1.65018309757764 | erot = 2.49790847152424 | epot = -21.3119871266396 | etot = -17.1638955575377 +340000 ekin = 1.49737372551601 | erot = 4.08205312815812 | epot = -21.3095231110826 | etot = -15.7300962574085 +341000 ekin = 1.65544487065723 | erot = 2.82846211687789 | epot = -21.2990593756799 | etot = -16.8151523881448 +342000 ekin = 2.00432683391075 | erot = 2.7663897186588 | epot = -21.4087317365126 | etot = -16.638015183943 +343000 ekin = 2.67724086419087 | erot = 3.19911741367151 | epot = -21.5425473474902 | etot = -15.6661890696278 +344000 ekin = 1.7895553435307 | erot = 2.20059174068332 | epot = -21.6079932547159 | etot = -17.6178461705019 +345000 ekin = 1.60321450605531 | erot = 1.85380147904899 | epot = -21.6376317669468 | etot = -18.1806157818425 +346000 ekin = 1.81033933381636 | erot = 1.77876965714342 | epot = -21.5654882466792 | etot = -17.9763792557195 +347000 ekin = 1.56665362484891 | erot = 2.59842849381188 | epot = -21.5853644913391 | etot = -17.4202823726784 +348000 ekin = 2.1891296235447 | erot = 2.95533432121613 | epot = -21.6038607363686 | etot = -16.4593967916078 +349000 ekin = 1.83988001145192 | erot = 1.93734222429266 | epot = -21.6544071025198 | etot = -17.8771848667753 +350000 ekin = 1.76771364656952 | erot = 2.58082579541486 | epot = -21.6172179606051 | etot = -17.2686785186208 +351000 ekin = 1.74501894371194 | erot = 2.87139543229851 | epot = -21.6594840936747 | etot = -17.0430697176643 +352000 ekin = 2.78310268928366 | erot = 2.05677350762105 | epot = -21.7729254467349 | etot = -16.9330492498302 +353000 ekin = 3.48581132480198 | erot = 1.44246638891711 | epot = -21.7646797586441 | etot = -16.836402044925 +354000 ekin = 3.38899814422359 | erot = 2.22715878367273 | epot = -21.5998371444193 | etot = -15.983680216523 +355000 ekin = 2.05832358053849 | erot = 2.98806548152304 | epot = -21.5440693578496 | etot = -16.4976802957881 +356000 ekin = 2.02605282707894 | erot = 3.32787371152421 | epot = -21.60458051301 | etot = -16.2506539744069 +357000 ekin = 2.62623948801937 | erot = 2.56687320834911 | epot = -21.5887363178738 | etot = -16.3956236215053 +358000 ekin = 2.55397672056473 | erot = 2.27325911137646 | epot = -21.5605847835479 | etot = -16.7333489516067 +359000 ekin = 3.19049251829501 | erot = 2.47117136656472 | epot = -21.6065019253802 | etot = -15.9448380405205 +360000 ekin = 2.52835227647441 | erot = 1.96951566658164 | epot = -21.6253780930116 | etot = -17.1275101499555 +361000 ekin = 2.57610170320501 | erot = 2.52891167750398 | epot = -21.6588053756155 | etot = -16.5537919949066 +362000 ekin = 2.39133195084537 | erot = 3.87402777311639 | epot = -21.6493305296327 | etot = -15.3839708056709 +363000 ekin = 3.03778777305798 | erot = 1.99737759852887 | epot = -21.6115393977517 | etot = -16.5763740261648 +364000 ekin = 2.354457935593 | erot = 1.80190238475033 | epot = -21.5311010453584 | etot = -17.3747407250151 +365000 ekin = 2.24541828504304 | erot = 2.83562386881842 | epot = -21.4728295194754 | etot = -16.391787365614 +366000 ekin = 2.38289400921674 | erot = 1.90900991208483 | epot = -21.4776644549371 | etot = -17.1857605336355 +367000 ekin = 2.88573323602155 | erot = 2.45976000666773 | epot = -21.5074797993045 | etot = -16.1619865566153 +368000 ekin = 2.84696386474004 | erot = 2.15738999795741 | epot = -21.558047308783 | etot = -16.5536934460855 +369000 ekin = 2.14598790360666 | erot = 2.85665722695152 | epot = -21.5712058554246 | etot = -16.5685607248664 +370000 ekin = 2.4599575179648 | erot = 2.13906949999212 | epot = -21.579646227793 | etot = -16.9806192098361 +371000 ekin = 2.04304311042445 | erot = 3.56307011704749 | epot = -21.5587566075786 | etot = -15.9526433801067 +372000 ekin = 1.64419740274729 | erot = 3.34270406789495 | epot = -21.4729434759048 | etot = -16.4860420052626 +373000 ekin = 2.04917512505782 | erot = 2.77057278950259 | epot = -21.3900414171205 | etot = -16.5702935025601 +374000 ekin = 2.57375472227782 | erot = 3.54733149585069 | epot = -21.4347502506359 | etot = -15.3136640325074 +375000 ekin = 2.41112806833676 | erot = 2.9286970361037 | epot = -21.4377733260238 | etot = -16.0979482215833 +376000 ekin = 3.32837907583806 | erot = 3.31243091347018 | epot = -21.4931981087552 | etot = -14.852388119447 +377000 ekin = 3.15405418687127 | erot = 2.74014161209841 | epot = -21.5192446040409 | etot = -15.6250488050712 +378000 ekin = 1.45609497402487 | erot = 2.746240891451 | epot = -21.6317947947176 | etot = -17.4294589292417 +379000 ekin = 1.81797882355638 | erot = 2.60630883749014 | epot = -21.6958438560916 | etot = -17.271556195045 +380000 ekin = 2.4049964903951 | erot = 2.89186249603687 | epot = -21.7082268480227 | etot = -16.4113678615907 +381000 ekin = 2.64842636682713 | erot = 2.26219748822053 | epot = -21.7057215716817 | etot = -16.7950977166341 +382000 ekin = 2.47752913729401 | erot = 2.04210769124613 | epot = -21.6449478425138 | etot = -17.1253110139736 +383000 ekin = 2.00524261472868 | erot = 2.56230948998175 | epot = -21.7068571117492 | etot = -17.1393050070388 +384000 ekin = 2.17158176945691 | erot = 2.19494825800453 | epot = -21.7763765404188 | etot = -17.4098465129574 +385000 ekin = 1.96249613499807 | erot = 1.6382571098694 | epot = -21.8547831390568 | etot = -18.2540298941893 +386000 ekin = 1.61183135296493 | erot = 1.32933647781101 | epot = -21.9006064505069 | etot = -18.959438619731 +387000 ekin = 2.22280022789527 | erot = 1.7212718845201 | epot = -21.8931615769585 | etot = -17.9490894645432 +388000 ekin = 1.97946751936565 | erot = 1.93671552288824 | epot = -21.8029424660794 | etot = -17.8867594238255 +389000 ekin = 2.53452259152407 | erot = 2.27886730071627 | epot = -21.7230124224866 | etot = -16.9096225302462 +390000 ekin = 2.09808545964642 | erot = 1.90819879760451 | epot = -21.6199451171109 | etot = -17.61366085986 +391000 ekin = 1.94761965487069 | erot = 2.37532739178619 | epot = -21.6426154474748 | etot = -17.3196684008179 +392000 ekin = 2.20198832348046 | erot = 2.92162492844667 | epot = -21.6315891435669 | etot = -16.5079758916398 +393000 ekin = 2.23024810985358 | erot = 3.17664353812271 | epot = -21.7466426622035 | etot = -16.3397510142272 +394000 ekin = 2.04975854379137 | erot = 2.1875637966595 | epot = -21.7724963585807 | etot = -17.5351740181299 +395000 ekin = 1.93125208483951 | erot = 2.47484259718973 | epot = -21.8005615761774 | etot = -17.3944668941482 +396000 ekin = 2.08855299022101 | erot = 2.00872035951221 | epot = -21.8970360812688 | etot = -17.7997627315356 +397000 ekin = 2.3831355484197 | erot = 1.66264264447859 | epot = -22.0081597563849 | etot = -17.9623815634866 +398000 ekin = 3.58203910519113 | erot = 2.51998644809578 | epot = -22.135935788923 | etot = -16.0339102356361 +399000 ekin = 2.62576319033925 | erot = 1.77033646771359 | epot = -22.2111758457576 | etot = -17.8150761877047 +400000 ekin = 2.53194786091806 | erot = 2.08742566508414 | epot = -22.2735361658196 | etot = -17.6541626398174 +401000 ekin = 2.09353988672169 | erot = 2.14852070765913 | epot = -22.3335178716604 | etot = -18.0914572772796 +402000 ekin = 2.46958182980052 | erot = 2.12502299270244 | epot = -22.3482347718228 | etot = -17.7536299493199 +403000 ekin = 2.58921628014648 | erot = 2.86164638643827 | epot = -22.4689097911233 | etot = -17.0180471245385 +404000 ekin = 2.20068343839647 | erot = 2.65286316017672 | epot = -22.5709170704123 | etot = -17.7173704718391 +405000 ekin = 2.55084498775186 | erot = 2.40299222324448 | epot = -22.6095926196068 | etot = -17.6557554086105 +406000 ekin = 2.28354188810392 | erot = 2.24431559943121 | epot = -22.6637840541875 | etot = -18.1359265666523 +407000 ekin = 2.02398740329228 | erot = 2.8101776368585 | epot = -22.6179032895878 | etot = -17.783738249437 +408000 ekin = 2.65254413795652 | erot = 2.56567568161304 | epot = -22.5483281140291 | etot = -17.3301082944595 +409000 ekin = 2.39750881803924 | erot = 2.2689457836846 | epot = -22.4550040048052 | etot = -17.7885494030813 +410000 ekin = 2.06074940315708 | erot = 1.94173792265168 | epot = -22.4807201906406 | etot = -18.4782328648318 +411000 ekin = 1.83887405641594 | erot = 2.6124381590508 | epot = -22.4116641553337 | etot = -17.960351939867 +412000 ekin = 1.90261936248518 | erot = 2.66652402938535 | epot = -22.3483127872247 | etot = -17.7791693953542 +413000 ekin = 2.35040395303007 | erot = 2.67353862568847 | epot = -22.2669306424464 | etot = -17.2429880637279 +414000 ekin = 2.30906286858981 | erot = 1.73717215860277 | epot = -22.1755688584688 | etot = -18.1293338312763 +415000 ekin = 2.66126184459019 | erot = 2.4541743638471 | epot = -22.2128164905017 | etot = -17.0973802820644 +416000 ekin = 2.08583759668813 | erot = 2.78856791721227 | epot = -22.2822090371762 | etot = -17.4078035232757 +417000 ekin = 1.97590755563817 | erot = 1.98448427965859 | epot = -22.3172250233213 | etot = -18.3568331880246 +418000 ekin = 2.36791833812251 | erot = 2.60674472977795 | epot = -22.3137100626847 | etot = -17.3390469947842 +419000 ekin = 3.04291724621695 | erot = 2.60836216313035 | epot = -22.3291789432707 | etot = -16.6778995339234 +420000 ekin = 2.70227847563318 | erot = 2.41241205610074 | epot = -22.3057841525395 | etot = -17.1910936208055 +421000 ekin = 2.68869665064884 | erot = 1.75098151650988 | epot = -22.3388090554844 | etot = -17.8991308883257 +422000 ekin = 2.78253839361924 | erot = 1.6509849969053 | epot = -22.3509410814692 | etot = -17.9174176909447 +423000 ekin = 2.12248855672708 | erot = 2.62902021314662 | epot = -22.2712034672441 | etot = -17.5196946973704 +424000 ekin = 1.90224363434238 | erot = 2.357979079496 | epot = -22.2433169528076 | etot = -17.9830942389693 +425000 ekin = 2.42208265055435 | erot = 1.96281712740699 | epot = -22.2841824428991 | etot = -17.8992826649378 +426000 ekin = 2.279955299376 | erot = 2.64131293979661 | epot = -22.3032535079097 | etot = -17.3819852687371 +427000 ekin = 1.89577487365929 | erot = 2.13048457529619 | epot = -22.4563531750397 | etot = -18.4300937260842 +428000 ekin = 2.04310258327089 | erot = 2.38569153533085 | epot = -22.5789812358696 | etot = -18.1501871172679 +429000 ekin = 1.84622338082267 | erot = 2.11405094949171 | epot = -22.6032901567132 | etot = -18.6430158263988 +430000 ekin = 2.35986577783183 | erot = 2.18145644752177 | epot = -22.5970422815811 | etot = -18.0557200562275 +431000 ekin = 2.53177003969584 | erot = 2.4260780711094 | epot = -22.6611682494862 | etot = -17.703320138681 +432000 ekin = 2.85630679058593 | erot = 2.20581048106815 | epot = -22.6675586279766 | etot = -17.6054413563225 +433000 ekin = 2.19963930240402 | erot = 1.65725782961865 | epot = -22.7597124014623 | etot = -18.9028152694397 +434000 ekin = 2.5767579420883 | erot = 2.3456873446873 | epot = -22.8011462800541 | etot = -17.8787009932785 +435000 ekin = 2.22627480230278 | erot = 2.5293426455517 | epot = -22.6979887543551 | etot = -17.9423713065006 +436000 ekin = 2.26611864703752 | erot = 2.75260757590818 | epot = -22.6629192269998 | etot = -17.6441930040541 +437000 ekin = 1.56842780040922 | erot = 3.31770066147578 | epot = -22.6347940638884 | etot = -17.7486656020034 +438000 ekin = 1.43673935943818 | erot = 2.60577604507582 | epot = -22.5559711452627 | etot = -18.5134557407487 +439000 ekin = 2.20693046036963 | erot = 1.91431005643489 | epot = -22.5223334665821 | etot = -18.4010929497776 +440000 ekin = 2.52454995811092 | erot = 3.02948215045585 | epot = -22.5335335971412 | etot = -16.9795014885744 +441000 ekin = 2.87918170447635 | erot = 2.51412577321533 | epot = -22.5074801577229 | etot = -17.1141726800312 +442000 ekin = 2.9951003850504 | erot = 2.87306492263688 | epot = -22.4840356143845 | etot = -16.6158703066972 +443000 ekin = 2.06184557402961 | erot = 1.71209924039529 | epot = -22.4115055062377 | etot = -18.6375606918128 +444000 ekin = 2.0845269242276 | erot = 2.19951342154762 | epot = -22.3384019057584 | etot = -18.0543615599831 +445000 ekin = 2.20236703589155 | erot = 2.12787562957443 | epot = -22.2110928626112 | etot = -17.8808501971453 +446000 ekin = 2.37927959569597 | erot = 2.40667168727802 | epot = -22.1614581930009 | etot = -17.3755069100269 +447000 ekin = 2.19225299124281 | erot = 2.44858105761773 | epot = -22.2198617394009 | etot = -17.5790276905403 +448000 ekin = 2.26628177761013 | erot = 1.92055428906536 | epot = -22.3704938762956 | etot = -18.1836578096201 +449000 ekin = 2.18633767858679 | erot = 2.32759241994404 | epot = -22.4864491804698 | etot = -17.9725190819389 +450000 ekin = 2.85307292466019 | erot = 1.93864083044022 | epot = -22.4601746256218 | etot = -17.6684608705214 +451000 ekin = 2.22889573274113 | erot = 2.11523223509486 | epot = -22.5311638878134 | etot = -18.1870359199774 +452000 ekin = 2.53280991956706 | erot = 2.32162597184349 | epot = -22.5943081994437 | etot = -17.7398723080332 +453000 ekin = 2.19676398681661 | erot = 1.7529259082636 | epot = -22.5638554452483 | etot = -18.614165550168 +454000 ekin = 2.26252896030123 | erot = 2.58056026758192 | epot = -22.4864008383403 | etot = -17.6433116104571 +455000 ekin = 1.8935428420212 | erot = 2.76066100080013 | epot = -22.2202784241855 | etot = -17.5660745813642 +456000 ekin = 1.91861826692115 | erot = 2.52548464598101 | epot = -22.0216544177274 | etot = -17.5775515048252 +457000 ekin = 2.60857680405758 | erot = 2.42561815728533 | epot = -21.9164899200122 | etot = -16.8822949586693 +458000 ekin = 1.98863469559212 | erot = 1.97254138924828 | epot = -21.8232453897655 | etot = -17.8620693049251 +459000 ekin = 1.75825763326614 | erot = 2.44787553142306 | epot = -21.7704043388938 | etot = -17.5642711742046 +460000 ekin = 2.01726219015757 | erot = 2.11943234813282 | epot = -21.8014472362485 | etot = -17.6647526979581 +461000 ekin = 1.62252435554581 | erot = 1.30619199047088 | epot = -21.8662229032443 | etot = -18.9375065572276 +462000 ekin = 2.36728919414016 | erot = 1.35967714397884 | epot = -21.9987625484566 | etot = -18.2717962103376 +463000 ekin = 2.68689192698176 | erot = 2.11246201196035 | epot = -22.1317162096485 | etot = -17.3323622707064 +464000 ekin = 2.70698519296896 | erot = 3.67774573501366 | epot = -22.2623572075928 | etot = -15.8776262796102 +465000 ekin = 2.01578885855777 | erot = 2.23697944986622 | epot = -22.44286085327 | etot = -18.190092544846 +466000 ekin = 2.12982324575508 | erot = 2.94906925981975 | epot = -22.5491773567419 | etot = -17.4702848511671 +467000 ekin = 2.50723779102992 | erot = 2.18134015017479 | epot = -22.7690295785156 | etot = -18.0804516373109 +468000 ekin = 1.96919080542229 | erot = 1.64435979815681 | epot = -22.9093588596104 | etot = -19.2958082560313 +469000 ekin = 2.48427610779054 | erot = 2.64382658554159 | epot = -22.9750140331235 | etot = -17.8469113397913 +470000 ekin = 2.87203328930807 | erot = 3.21320987832448 | epot = -22.9823743833004 | etot = -16.8971312156678 +471000 ekin = 2.37115819970266 | erot = 1.7021082640619 | epot = -22.9568900563752 | etot = -18.8836235926107 +472000 ekin = 2.21528494404151 | erot = 1.98346314164224 | epot = -22.9194636564959 | etot = -18.7207155708122 +473000 ekin = 2.35913411582376 | erot = 2.86844363545628 | epot = -22.8576431835932 | etot = -17.6300654323132 +474000 ekin = 2.24139318497162 | erot = 2.57322838981765 | epot = -22.7056674539289 | etot = -17.8910458791396 +475000 ekin = 2.46228446093344 | erot = 1.9619410796618 | epot = -22.5688073196694 | etot = -18.1445817790742 +476000 ekin = 2.19747921804771 | erot = 2.59512386423183 | epot = -22.5874492653929 | etot = -17.7948461831133 +477000 ekin = 2.4209569838443 | erot = 3.49472268437455 | epot = -22.5000629485616 | etot = -16.5843832803428 +478000 ekin = 2.26723785724923 | erot = 2.72865949629318 | epot = -22.356202485645 | etot = -17.3603051321026 +479000 ekin = 1.25220409451656 | erot = 3.02866907573217 | epot = -22.336282348269 | etot = -18.0554091780203 +480000 ekin = 2.03952592960041 | erot = 2.17467506564845 | epot = -22.3621549333216 | etot = -18.1479539380728 +481000 ekin = 2.56576009430005 | erot = 3.22342432147735 | epot = -22.4505061647748 | etot = -16.6613217489974 +482000 ekin = 3.38854038087328 | erot = 2.3764389886211 | epot = -22.4286451817004 | etot = -16.6636658122061 +483000 ekin = 3.19068985841848 | erot = 2.47689408920788 | epot = -22.416137342464 | etot = -16.7485533948376 +484000 ekin = 2.85012170833274 | erot = 2.5075031534822 | epot = -22.4246172333372 | etot = -17.0669923715223 +485000 ekin = 3.42664746547313 | erot = 2.39004670902112 | epot = -22.3774845275086 | etot = -16.5607903530143 +486000 ekin = 2.02778897040689 | erot = 1.73971673829796 | epot = -22.3542896200676 | etot = -18.5867839113628 +487000 ekin = 2.75010491749964 | erot = 2.44289728662021 | epot = -22.4091819250317 | etot = -17.2161797209118 +488000 ekin = 1.87624887517827 | erot = 2.58254098251456 | epot = -22.4922718586682 | etot = -18.0334820009754 +489000 ekin = 2.17648759874383 | erot = 2.90789507206725 | epot = -22.550583682934 | etot = -17.466201012123 +490000 ekin = 2.41144899886643 | erot = 2.36011746123944 | epot = -22.4752556640754 | etot = -17.7036892039695 +491000 ekin = 2.54272003229715 | erot = 2.63178389586437 | epot = -22.5026752276746 | etot = -17.3281712995131 +492000 ekin = 3.41903137172033 | erot = 2.18170021522653 | epot = -22.5196365452276 | etot = -16.9189049582808 +493000 ekin = 3.41956519575512 | erot = 2.35814189535011 | epot = -22.4357685546762 | etot = -16.6580614635709 +494000 ekin = 3.60431521599559 | erot = 2.22222241261572 | epot = -22.4648652738413 | etot = -16.63832764523 +495000 ekin = 2.58437091225196 | erot = 2.20413308312874 | epot = -22.4931067037267 | etot = -17.704602708346 +496000 ekin = 2.00184095196137 | erot = 3.5835767735553 | epot = -22.5766663903561 | etot = -16.9912486648395 +497000 ekin = 2.24610197964458 | erot = 2.51524988747097 | epot = -22.6547222619241 | etot = -17.8933703948085 +498000 ekin = 1.76081371626709 | erot = 2.42460681574595 | epot = -22.6536941436365 | etot = -18.4682736116235 +499000 ekin = 2.49030963829955 | erot = 2.77031052401068 | epot = -22.7099727973283 | etot = -17.4493526350181 +500000 ekin = 2.8911937559541 | erot = 2.23132873849216 | epot = -22.8081840572304 | etot = -17.6856615627841 +501000 ekin = 3.00964533556033 | erot = 1.95557257667154 | epot = -22.8024760855085 | etot = -17.8372581732766 +502000 ekin = 2.8749071636851 | erot = 1.80763764351074 | epot = -22.8113151136989 | etot = -18.1287703065031 +503000 ekin = 2.58119646361635 | erot = 2.91986881741508 | epot = -22.8408579060816 | etot = -17.3397926250501 +504000 ekin = 2.94799459276651 | erot = 2.67311831876346 | epot = -22.7858425640527 | etot = -17.1647296525227 +505000 ekin = 2.97556174335231 | erot = 2.60213407613572 | epot = -22.8253443664715 | etot = -17.2476485469835 +506000 ekin = 2.1427584147053 | erot = 1.94368460581856 | epot = -22.8374572296379 | etot = -18.751014209114 +507000 ekin = 2.26440612500994 | erot = 2.683678062887 | epot = -22.7590348722896 | etot = -17.8109506843926 +508000 ekin = 2.61389844539954 | erot = 1.99721145710528 | epot = -22.74057291802 | etot = -18.1294630155152 +509000 ekin = 2.86497535107954 | erot = 2.89724083539383 | epot = -22.7612292090324 | etot = -16.9990130225591 +510000 ekin = 2.29578429732508 | erot = 2.79357652989332 | epot = -22.8742717225599 | etot = -17.7849108953415 +511000 ekin = 2.92175496177091 | erot = 2.17801888132103 | epot = -23.0272934650582 | etot = -17.9275196219662 +512000 ekin = 2.21161814044745 | erot = 2.29321541760659 | epot = -23.1056330877546 | etot = -18.6007995297006 +513000 ekin = 1.64173624709883 | erot = 2.88100709001453 | epot = -23.0918115961442 | etot = -18.5690682590308 +514000 ekin = 1.63911543595501 | erot = 2.25644879419951 | epot = -23.00287013109 | etot = -19.1073059009354 +515000 ekin = 1.81551896403223 | erot = 1.77773572400632 | epot = -22.9120926830135 | etot = -19.318837994975 +516000 ekin = 2.76372530802027 | erot = 1.5558245098552 | epot = -22.7983047144684 | etot = -18.4787548965929 +517000 ekin = 2.30582370180543 | erot = 2.09958748245506 | epot = -22.7470346269497 | etot = -18.3416234426893 +518000 ekin = 1.86418330432711 | erot = 2.4974208729535 | epot = -22.6484784509307 | etot = -18.2868742736501 +519000 ekin = 1.49497258555233 | erot = 1.63842914152281 | epot = -22.6014742923579 | etot = -19.4680725652827 +520000 ekin = 2.10841607672414 | erot = 1.91191183627131 | epot = -22.6173308292106 | etot = -18.5970029162152 +521000 ekin = 1.9109334808229 | erot = 2.07925880440903 | epot = -22.6567432272174 | etot = -18.6665509419855 +522000 ekin = 2.65182375935499 | erot = 2.15548142423174 | epot = -22.643836913624 | etot = -17.8365317300373 +523000 ekin = 2.25930264252767 | erot = 1.64239259727062 | epot = -22.6253294022496 | etot = -18.7236341624513 +524000 ekin = 2.30372766871912 | erot = 2.12371714570676 | epot = -22.6409251947074 | etot = -18.2134803802816 +525000 ekin = 2.12397236082599 | erot = 2.06916547900274 | epot = -22.7265420934688 | etot = -18.5334042536401 +526000 ekin = 2.43790396515342 | erot = 2.29982095537994 | epot = -22.8219758614986 | etot = -18.0842509409653 +527000 ekin = 3.02808067723561 | erot = 1.79187164231418 | epot = -22.8417733966018 | etot = -18.021821077052 +528000 ekin = 2.5964667040962 | erot = 2.48584904036085 | epot = -22.7981897964689 | etot = -17.7158740520118 +529000 ekin = 2.45272406242916 | erot = 1.88760348618214 | epot = -22.7107427940119 | etot = -18.3704152454006 +530000 ekin = 3.45441440346761 | erot = 3.28679089340644 | epot = -22.5501481943251 | etot = -15.808942897451 +531000 ekin = 2.5769384280057 | erot = 2.27790389305738 | epot = -22.355713243631 | etot = -17.5008709225679 +532000 ekin = 2.83173645926259 | erot = 1.82138806436542 | epot = -22.4274703529718 | etot = -17.7743458293438 +533000 ekin = 2.36997073119182 | erot = 2.08945355002546 | epot = -22.6123520992765 | etot = -18.1529278180593 +534000 ekin = 2.57257109931599 | erot = 2.01726301439313 | epot = -22.7483020739613 | etot = -18.1584679602522 +535000 ekin = 2.60308771837481 | erot = 2.06535941947571 | epot = -22.8455361423232 | etot = -18.1770890044727 +536000 ekin = 2.55824382433147 | erot = 1.92646508507965 | epot = -22.8703866745224 | etot = -18.3856777651112 +537000 ekin = 1.72608227447866 | erot = 2.12639399907798 | epot = -22.9788620687227 | etot = -19.1263857951661 +538000 ekin = 2.14137920277289 | erot = 2.76313862516519 | epot = -23.0456436903676 | etot = -18.1411258624295 +539000 ekin = 2.26247959768504 | erot = 2.30946863223704 | epot = -23.1225819062543 | etot = -18.5506336763322 +540000 ekin = 2.41111825623182 | erot = 1.69936742906455 | epot = -23.1981464879945 | etot = -19.0876608026981 +541000 ekin = 2.67744449977059 | erot = 2.50307035937279 | epot = -23.2510684494617 | etot = -18.0705535903183 +542000 ekin = 2.77186372641086 | erot = 2.09468227991446 | epot = -23.286928314451 | etot = -18.4203823081257 +543000 ekin = 2.86842337329678 | erot = 1.87190704551836 | epot = -23.249828166478 | etot = -18.5094977476628 +544000 ekin = 2.23217723785331 | erot = 1.50248095814339 | epot = -23.2771134230829 | etot = -19.5424552270861 +545000 ekin = 1.71119691863763 | erot = 2.56774238245728 | epot = -23.2772557000071 | etot = -18.9983163989122 +546000 ekin = 2.41932973677053 | erot = 1.85353151859758 | epot = -23.3005463676623 | etot = -19.0276851122942 +547000 ekin = 2.45633435596148 | erot = 2.43365125460755 | epot = -23.3295820464275 | etot = -18.4395964358584 +548000 ekin = 2.38811919638401 | erot = 2.45676099538135 | epot = -23.3699995554802 | etot = -18.5251193637148 +549000 ekin = 2.62534824032246 | erot = 2.10284482232601 | epot = -23.4236623651066 | etot = -18.6954693024581 +550000 ekin = 1.93948110215118 | erot = 1.84742932091326 | epot = -23.4483078590917 | etot = -19.6613974360273 +551000 ekin = 2.37903634668432 | erot = 2.07008458283881 | epot = -23.3990845756885 | etot = -18.9499636461654 +552000 ekin = 2.66001690739601 | erot = 1.46574411559077 | epot = -23.2705193599857 | etot = -19.1447583369989 +553000 ekin = 1.71008718543916 | erot = 2.65557277795242 | epot = -23.1206297972465 | etot = -18.7549698338549 +554000 ekin = 2.27696834050488 | erot = 2.41985505714944 | epot = -23.1068947536867 | etot = -18.4100713560323 +555000 ekin = 3.33983819455203 | erot = 1.66629906474561 | epot = -23.1095187419153 | etot = -18.1033814826176 +556000 ekin = 2.85799210161215 | erot = 2.57654726677534 | epot = -23.0179727060001 | etot = -17.5834333376126 +557000 ekin = 2.88279901682265 | erot = 3.15715022366154 | epot = -22.9456694965015 | etot = -16.9057202560173 +558000 ekin = 2.9355412844513 | erot = 2.66098734328803 | epot = -22.8746794541818 | etot = -17.2781508264425 +559000 ekin = 2.58338766005815 | erot = 3.2373232778923 | epot = -22.8716674030231 | etot = -17.0509564650727 +560000 ekin = 2.40005088801868 | erot = 2.39117516246565 | epot = -22.8600933061553 | etot = -18.068867255671 +561000 ekin = 2.05220607385372 | erot = 2.8895650664918 | epot = -22.7866453096749 | etot = -17.8448741693294 +562000 ekin = 2.24061016254908 | erot = 3.58604987029965 | epot = -22.6532122655789 | etot = -16.8265522327301 +563000 ekin = 3.22956890193908 | erot = 2.29786756003781 | epot = -22.6265193533625 | etot = -17.0990828913856 +564000 ekin = 2.36733168015321 | erot = 2.39257558806457 | epot = -22.5697481826173 | etot = -17.8098409143995 +565000 ekin = 2.78048770270402 | erot = 2.19646518750746 | epot = -22.5757496243799 | etot = -17.5987967341684 +566000 ekin = 2.36414549147583 | erot = 2.19825901738833 | epot = -22.5853103986456 | etot = -18.0229058897815 +567000 ekin = 2.51918528428742 | erot = 2.00841662707702 | epot = -22.6486412170556 | etot = -18.1210393056912 +568000 ekin = 2.92569797365026 | erot = 1.9663142191842 | epot = -22.6692886841131 | etot = -17.7772764912786 +569000 ekin = 3.51767603755687 | erot = 2.06077381676639 | epot = -22.6794578230174 | etot = -17.1010079686941 +570000 ekin = 2.76056292576924 | erot = 2.36299539743682 | epot = -22.7678914350257 | etot = -17.6443331118196 +571000 ekin = 1.96008997311209 | erot = 2.87245436976441 | epot = -22.7288858418192 | etot = -17.8963414989427 +572000 ekin = 2.3424852719602 | erot = 2.37703389559693 | epot = -22.6983708692195 | etot = -17.9788517016624 +573000 ekin = 1.81825853879456 | erot = 2.32101827223241 | epot = -22.7757845873529 | etot = -18.6365077763259 +574000 ekin = 2.31724869073811 | erot = 2.58666417285683 | epot = -22.8974585815944 | etot = -17.9935457179994 +575000 ekin = 2.61138345223248 | erot = 2.75613764118009 | epot = -23.0310467655493 | etot = -17.6635256721367 +576000 ekin = 2.40395999026972 | erot = 3.2850377051482 | epot = -23.1169303836563 | etot = -17.4279326882384 +577000 ekin = 2.61766272689905 | erot = 2.30328079387449 | epot = -23.168720327508 | etot = -18.2477768067345 +578000 ekin = 2.71094975778466 | erot = 2.31241425321247 | epot = -23.2144214877115 | etot = -18.1910574767143 +579000 ekin = 2.79450600763458 | erot = 1.719422770294 | epot = -23.2034565459674 | etot = -18.6895277680388 +580000 ekin = 2.40252602398883 | erot = 2.91405859594555 | epot = -23.2660214199907 | etot = -17.9494368000563 +581000 ekin = 2.54284652977335 | erot = 2.61963219579774 | epot = -23.2898559810421 | etot = -18.127377255471 +582000 ekin = 2.25575563933859 | erot = 3.20023412907568 | epot = -23.3049700850473 | etot = -17.848980316633 +583000 ekin = 1.76700409864491 | erot = 2.80805964323759 | epot = -23.3582619111185 | etot = -18.783198169236 +584000 ekin = 1.94026548788636 | erot = 1.75253493269762 | epot = -23.3980055024499 | etot = -19.7052050818659 +585000 ekin = 2.11782654542928 | erot = 2.12132987306105 | epot = -23.4390161572098 | etot = -19.1998597387194 +586000 ekin = 2.01079704557505 | erot = 2.01223131756096 | epot = -23.3792546815825 | etot = -19.3562263184465 +587000 ekin = 3.59259989391 | erot = 1.83556977492653 | epot = -23.3163523226119 | etot = -17.8881826537753 +588000 ekin = 3.51356496734372 | erot = 2.25203337889235 | epot = -23.2294127963913 | etot = -17.4638144501552 +589000 ekin = 2.68600812424631 | erot = 3.07371262888986 | epot = -23.1147229295058 | etot = -17.3550021763697 +590000 ekin = 1.56154738189098 | erot = 2.08521834833554 | epot = -22.9720871019525 | etot = -19.325321371726 +591000 ekin = 1.72171395721383 | erot = 1.76198425072012 | epot = -22.9073424686997 | etot = -19.4236442607657 +592000 ekin = 2.44487401110621 | erot = 2.5219485149471 | epot = -22.8763312916551 | etot = -17.9095087656018 +593000 ekin = 2.40682938218928 | erot = 1.74309381204775 | epot = -22.7899539144807 | etot = -18.6400307202436 +594000 ekin = 2.01464996324477 | erot = 2.08315723575427 | epot = -22.7247329868024 | etot = -18.6269257878033 +595000 ekin = 2.56881571482068 | erot = 2.04984693164097 | epot = -22.6651016372781 | etot = -18.0464389908165 +596000 ekin = 2.7167910528611 | erot = 2.16197115436819 | epot = -22.755097899522 | etot = -17.8763356922927 +597000 ekin = 3.06947411951293 | erot = 3.1236055819032 | epot = -22.8029593294055 | etot = -16.6098796279893 +598000 ekin = 3.38345194408757 | erot = 2.80135684058944 | epot = -22.7880530405226 | etot = -16.6032442558456 +599000 ekin = 2.21586803727827 | erot = 3.43716758166173 | epot = -22.6749519445406 | etot = -17.0219163256006 +600000 ekin = 2.26305688324463 | erot = 2.56212752424681 | epot = -22.6730034254274 | etot = -17.847819017936 +601000 ekin = 3.0350923534394 | erot = 2.79442999547386 | epot = -22.734647411921 | etot = -16.9051250630077 +602000 ekin = 2.46012998835645 | erot = 2.40110587465812 | epot = -22.7705277134656 | etot = -17.909291850451 +603000 ekin = 2.09511646975677 | erot = 2.0154464304626 | epot = -22.8061202896726 | etot = -18.6955573894533 +604000 ekin = 2.76324521893372 | erot = 3.15289679471269 | epot = -22.8385049439267 | etot = -16.9223629302803 +605000 ekin = 2.72366015577711 | erot = 2.07352797157065 | epot = -22.8676553458294 | etot = -18.0704672184816 +606000 ekin = 2.97149775086524 | erot = 2.07191591116782 | epot = -22.82061243874 | etot = -17.777198776707 +607000 ekin = 2.83077295706935 | erot = 2.38265933003191 | epot = -22.825300108722 | etot = -17.6118678216208 +608000 ekin = 3.54019275189277 | erot = 2.48517365800964 | epot = -22.7278107683278 | etot = -16.7024443584254 +609000 ekin = 2.52970582403746 | erot = 2.26599966508196 | epot = -22.7444168160701 | etot = -17.9487113269507 +610000 ekin = 2.81167042645133 | erot = 2.15497701023101 | epot = -22.6645133107222 | etot = -17.6978658740399 +611000 ekin = 3.57985806642752 | erot = 2.20253647328377 | epot = -22.6104106271483 | etot = -16.828016087437 +612000 ekin = 2.68170385420386 | erot = 2.45081251917598 | epot = -22.4713425422009 | etot = -17.3388261688211 +613000 ekin = 2.71757229329995 | erot = 2.14737795454944 | epot = -22.3680203451497 | etot = -17.5030700973003 +614000 ekin = 2.55862809181612 | erot = 1.99746275200927 | epot = -22.2762965390526 | etot = -17.7202056952272 +615000 ekin = 2.08075469113547 | erot = 2.39341185440543 | epot = -22.3011176700782 | etot = -17.8269511245373 +616000 ekin = 1.61354277850625 | erot = 2.43758812450687 | epot = -22.3158327862878 | etot = -18.2647018832747 +617000 ekin = 2.38385577019387 | erot = 2.58789161414796 | epot = -22.2927145956815 | etot = -17.3209672113397 +618000 ekin = 2.1624637268594 | erot = 2.70733060219855 | epot = -22.1685487669011 | etot = -17.2987544378432 +619000 ekin = 1.97310036817615 | erot = 2.05479626023421 | epot = -22.1207269794994 | etot = -18.092830351089 +620000 ekin = 3.06444143052193 | erot = 2.13960832215378 | epot = -22.1985299892612 | etot = -16.9944802365855 +621000 ekin = 3.02403064347999 | erot = 1.58798723824676 | epot = -22.2397822367298 | etot = -17.627764355003 +622000 ekin = 2.24347098065913 | erot = 2.45040095886606 | epot = -22.1405188109816 | etot = -17.4466468714564 +623000 ekin = 2.25975550713651 | erot = 3.07559183542611 | epot = -22.2269542496337 | etot = -16.8916069070711 +624000 ekin = 2.33819395507996 | erot = 2.60937861621263 | epot = -22.3174411294912 | etot = -17.3698685581986 +625000 ekin = 2.71636004079031 | erot = 2.36906334304017 | epot = -22.4352533757857 | etot = -17.3498299919553 +626000 ekin = 2.99421199655149 | erot = 2.0917334433819 | epot = -22.5831785626995 | etot = -17.4972331227661 +627000 ekin = 2.36465546912617 | erot = 2.29880940109471 | epot = -22.5930517899214 | etot = -17.9295869197005 +628000 ekin = 2.44103083874624 | erot = 2.24980619150816 | epot = -22.4598758964302 | etot = -17.7690388661758 +629000 ekin = 2.67555577000719 | erot = 1.90498139993814 | epot = -22.4530807818353 | etot = -17.87254361189 +630000 ekin = 3.18278532339319 | erot = 2.40866685485677 | epot = -22.4039686115834 | etot = -16.8125164333334 +631000 ekin = 2.34919564608349 | erot = 3.24565856940495 | epot = -22.3117609529606 | etot = -16.7169067374722 +632000 ekin = 2.54148134264908 | erot = 2.50889060343123 | epot = -22.2166190619894 | etot = -17.1662471159091 +633000 ekin = 2.35513489407161 | erot = 1.92106374481324 | epot = -22.1599130786071 | etot = -17.8837144397223 +634000 ekin = 2.33363625948257 | erot = 2.02664062149113 | epot = -22.1087915256025 | etot = -17.7485146446288 +635000 ekin = 2.25809727632839 | erot = 1.98412308441339 | epot = -22.123182039847 | etot = -17.8809616791052 +636000 ekin = 2.19171937927526 | erot = 2.77878310684206 | epot = -22.1602782350234 | etot = -17.1897757489061 +637000 ekin = 1.8703045872991 | erot = 2.65338462419177 | epot = -22.2131599703015 | etot = -17.6894707588107 +638000 ekin = 2.47448385713562 | erot = 3.10973171915312 | epot = -22.1325576164538 | etot = -16.5483420401651 +639000 ekin = 2.46425162293844 | erot = 2.54301571687773 | epot = -22.1352397370752 | etot = -17.1279723972591 +640000 ekin = 2.06779846433502 | erot = 2.25863096229539 | epot = -22.1333240010429 | etot = -17.8068945744125 +641000 ekin = 2.51420977029059 | erot = 3.48147164918113 | epot = -21.9927438976397 | etot = -15.997062478168 +642000 ekin = 3.25941380865491 | erot = 2.14327037043075 | epot = -21.7909045799793 | etot = -16.3882204008937 +643000 ekin = 2.87594068985329 | erot = 2.39121216686753 | epot = -21.7386708235975 | etot = -16.4715179668766 +644000 ekin = 3.05267798445117 | erot = 1.97223992609542 | epot = -21.7111195664548 | etot = -16.6862016559083 +645000 ekin = 3.97747533951962 | erot = 1.90139864023397 | epot = -21.6792365212206 | etot = -15.800362541467 +646000 ekin = 2.26496317498416 | erot = 1.9134777654078 | epot = -21.3640674775459 | etot = -17.185626537154 +647000 ekin = 2.25705976321774 | erot = 2.2251704333087 | epot = -21.3285955088781 | etot = -16.8463653123516 +648000 ekin = 2.74309332773776 | erot = 2.0378086612431 | epot = -21.2864426418471 | etot = -16.5055406528662 +649000 ekin = 2.57232273667567 | erot = 3.24406603038166 | epot = -21.3469631466193 | etot = -15.530574379562 +650000 ekin = 3.83179275274758 | erot = 2.40786911548918 | epot = -21.2974237047638 | etot = -15.057761836527 +651000 ekin = 3.25129824842766 | erot = 2.34568074102082 | epot = -21.0203220361446 | etot = -15.4233430466961 +652000 ekin = 2.41590253204402 | erot = 3.05060759968445 | epot = -20.893936198215 | etot = -15.4274260664865 +653000 ekin = 2.62377947105273 | erot = 2.51240843564754 | epot = -20.9294198091068 | etot = -15.7932319024065 +654000 ekin = 2.13444982651011 | erot = 2.09073998631798 | epot = -21.0247321954782 | etot = -16.7995423826501 +655000 ekin = 2.202354526925 | erot = 2.12835098574129 | epot = -21.0008297328419 | etot = -16.6701242201756 +656000 ekin = 2.33600625780253 | erot = 2.17665971092088 | epot = -21.0590412514053 | etot = -16.5463752826819 +657000 ekin = 2.67111267050921 | erot = 2.24230059614119 | epot = -21.3259587695328 | etot = -16.4125455028824 +658000 ekin = 2.99877302889966 | erot = 2.59461044654232 | epot = -21.5172653324985 | etot = -15.9238818570565 +659000 ekin = 2.86774927143018 | erot = 3.48828507663086 | epot = -21.6109018237551 | etot = -15.2548674756941 +660000 ekin = 2.86378650292104 | erot = 1.65327844848684 | epot = -21.6743833926932 | etot = -17.1573184412853 +661000 ekin = 3.0922932420661 | erot = 1.9468988483459 | epot = -21.8421996475346 | etot = -16.8030075571226 +662000 ekin = 2.95196828682346 | erot = 2.18327735810375 | epot = -21.9620141518099 | etot = -16.8267685068827 +663000 ekin = 1.86224125109761 | erot = 2.47490508426981 | epot = -22.0091469965444 | etot = -17.672000661177 +664000 ekin = 1.34645871601272 | erot = 1.40181825710944 | epot = -22.099550122817 | etot = -19.3512731496948 +665000 ekin = 1.5408608356711 | erot = 2.267528106622 | epot = -22.1775292519905 | etot = -18.3691403096974 +666000 ekin = 2.39714618690841 | erot = 1.80649660410513 | epot = -22.3452668816492 | etot = -18.1416240906356 +667000 ekin = 2.70329046065601 | erot = 2.33697159708627 | epot = -22.5261519229475 | etot = -17.4858898652052 +668000 ekin = 2.69270891599372 | erot = 3.21663072261304 | epot = -22.6108951280333 | etot = -16.7015554894266 +669000 ekin = 3.26366331637589 | erot = 2.47780525067576 | epot = -22.6371109703962 | etot = -16.8956424033445 +670000 ekin = 2.41298685190295 | erot = 1.99670437773338 | epot = -22.5355070934359 | etot = -18.1258158637995 +671000 ekin = 2.26491375042325 | erot = 2.97699913298962 | epot = -22.4727318999356 | etot = -17.2308190165227 +672000 ekin = 2.90261096565601 | erot = 2.54161879624576 | epot = -22.4317711604557 | etot = -16.9875413985539 +673000 ekin = 3.41156030925649 | erot = 2.37378872327824 | epot = -22.3021895636003 | etot = -16.5168405310656 +674000 ekin = 3.10477482763725 | erot = 2.09047277029693 | epot = -22.2338458192813 | etot = -17.0385982213472 +675000 ekin = 2.40002815012629 | erot = 1.52955571805565 | epot = -22.1580642891839 | etot = -18.2284804210019 +676000 ekin = 2.48941973847918 | erot = 2.24684140470607 | epot = -22.109166614616 | etot = -17.3729054714308 +677000 ekin = 2.78204391072916 | erot = 1.92184844521129 | epot = -22.1562954493975 | etot = -17.452403093457 +678000 ekin = 2.80353258677747 | erot = 1.62867808489861 | epot = -22.1523513812288 | etot = -17.7201407095527 +679000 ekin = 2.3633053158439 | erot = 2.72418879076628 | epot = -22.2383120599295 | etot = -17.1508179533193 +680000 ekin = 2.61727434799868 | erot = 2.94067160254853 | epot = -22.3815606107243 | etot = -16.8236146601771 +681000 ekin = 1.9985838534923 | erot = 2.58597837238612 | epot = -22.3998537929889 | etot = -17.8152915671104 +682000 ekin = 2.20386520402187 | erot = 2.6887263900781 | epot = -22.3033636806429 | etot = -17.4107720865429 +683000 ekin = 2.41825004466021 | erot = 2.13292717173989 | epot = -22.2011895113591 | etot = -17.650012294959 +684000 ekin = 2.99162967323366 | erot = 2.65257817373381 | epot = -22.1507067708334 | etot = -16.506498923866 +685000 ekin = 3.06089031051299 | erot = 2.12477620529345 | epot = -22.0886616279518 | etot = -16.9029951121454 +686000 ekin = 2.58674499266539 | erot = 2.39131817698424 | epot = -22.0060276209034 | etot = -17.0279644512538 +687000 ekin = 2.76912508551222 | erot = 1.85681871843684 | epot = -21.9558731896631 | etot = -17.3299293857141 +688000 ekin = 1.86282519110033 | erot = 2.08108350106054 | epot = -21.9718451552145 | etot = -18.0279364630537 +689000 ekin = 2.91220772400485 | erot = 1.88623238946866 | epot = -22.0561651028147 | etot = -17.2577249893412 +690000 ekin = 2.17090348081786 | erot = 2.47429110944589 | epot = -22.1502506359834 | etot = -17.5050560457197 +691000 ekin = 2.15594880233064 | erot = 2.51322855266246 | epot = -22.1936387988169 | etot = -17.5244614438238 +692000 ekin = 2.91390130652267 | erot = 2.66477237137721 | epot = -22.1052166537129 | etot = -16.526542975813 +693000 ekin = 2.34510688153236 | erot = 2.5021974752241 | epot = -22.0010667606896 | etot = -17.1537624039332 +694000 ekin = 3.07578932950494 | erot = 2.33857474224331 | epot = -21.9500510286778 | etot = -16.5356869569296 +695000 ekin = 2.95664739224849 | erot = 2.25013333989621 | epot = -22.0298862685478 | etot = -16.8231055364031 +696000 ekin = 2.77633852728664 | erot = 2.37706114114064 | epot = -22.1153382253804 | etot = -16.9619385569531 +697000 ekin = 2.09988299876928 | erot = 1.76688323387106 | epot = -22.1815028137285 | etot = -18.3147365810882 +698000 ekin = 2.36299838112193 | erot = 2.86612821888697 | epot = -22.3015679745497 | etot = -17.0724413745408 +699000 ekin = 2.45185893491536 | erot = 2.11501275952767 | epot = -22.3103953821477 | etot = -17.7435236877047 +700000 ekin = 2.74570804797435 | erot = 2.27364495181215 | epot = -22.3311784416318 | etot = -17.3118254418453 +701000 ekin = 3.19999877064957 | erot = 1.87412272031357 | epot = -22.3747626213545 | etot = -17.3006411303914 +702000 ekin = 2.84070775323904 | erot = 2.65344579626055 | epot = -22.4545649854733 | etot = -16.9604114359737 +703000 ekin = 2.07982224733482 | erot = 2.02838123661575 | epot = -22.5675548068315 | etot = -18.4593513228809 +704000 ekin = 1.58395158011335 | erot = 1.70345317048878 | epot = -22.6225556131645 | etot = -19.3351508625624 +705000 ekin = 2.28881973683406 | erot = 1.89641548075092 | epot = -22.696183079682 | etot = -18.510947862097 +706000 ekin = 2.51199506209549 | erot = 3.19799649969341 | epot = -22.7620096278056 | etot = -17.0520180660167 +707000 ekin = 2.45773169592525 | erot = 2.33705423272187 | epot = -22.8751813677909 | etot = -18.0803954391437 +708000 ekin = 1.67434241563003 | erot = 2.31493651826887 | epot = -22.9462838079284 | etot = -18.9570048740295 +709000 ekin = 1.82366810942954 | erot = 2.53548499184242 | epot = -23.0554642907661 | etot = -18.6963111894942 +710000 ekin = 2.30220403112337 | erot = 1.89035124194192 | epot = -23.2018551185054 | etot = -19.0092998454401 +711000 ekin = 2.06321409919725 | erot = 2.36548935915943 | epot = -23.2548942880379 | etot = -18.8261908296812 +712000 ekin = 2.39904693506578 | erot = 1.8285949157292 | epot = -23.2997192329879 | etot = -19.072077382193 +713000 ekin = 3.1726755325601 | erot = 1.47687290401477 | epot = -23.2833081661416 | etot = -18.6337597295667 +714000 ekin = 2.16822029824011 | erot = 1.84238786065227 | epot = -23.210646674894 | etot = -19.2000385160017 +715000 ekin = 2.52835986907867 | erot = 2.01419901210103 | epot = -23.1322800809 | etot = -18.5897211997203 +716000 ekin = 2.96751014881266 | erot = 2.22817037844353 | epot = -23.1522238286612 | etot = -17.956543301405 +717000 ekin = 2.89207089213638 | erot = 2.50337653870165 | epot = -23.235093910436 | etot = -17.8396464795979 +718000 ekin = 3.33742795989315 | erot = 2.2771582259494 | epot = -23.2326665418527 | etot = -17.6180803560102 +719000 ekin = 4.01634489877634 | erot = 3.06690677950067 | epot = -23.1906869717339 | etot = -16.1074352934569 +720000 ekin = 2.5012281459375 | erot = 1.93935201395045 | epot = -23.0431350228231 | etot = -18.6025548629351 +721000 ekin = 2.65411716524888 | erot = 2.0246359386898 | epot = -22.9441745153264 | etot = -18.2654214113878 +722000 ekin = 1.86943881578016 | erot = 2.43626635991201 | epot = -22.9335930107512 | etot = -18.627887835059 +723000 ekin = 2.31196140809187 | erot = 2.13722650429862 | epot = -23.0679958825731 | etot = -18.6188079701826 +724000 ekin = 1.94075413661268 | erot = 2.04191489258713 | epot = -23.1608518181954 | etot = -19.1781827889956 +725000 ekin = 2.1168080238445 | erot = 2.83244074168821 | epot = -23.2693150454086 | etot = -18.3200662798759 +726000 ekin = 2.27025299730595 | erot = 2.55920149242817 | epot = -23.3548822219185 | etot = -18.5254277321844 +727000 ekin = 1.74396646467908 | erot = 2.59532273225787 | epot = -23.3931213839854 | etot = -19.0538321870485 +728000 ekin = 2.27027072787051 | erot = 3.60181531969007 | epot = -23.4305486494019 | etot = -17.5584626018413 +729000 ekin = 2.70373831312547 | erot = 1.74529475477514 | epot = -23.5189901793022 | etot = -19.0699571114016 +730000 ekin = 2.58679636556123 | erot = 2.74448178209203 | epot = -23.5535004824768 | etot = -18.2222223348236 +731000 ekin = 2.70656086725781 | erot = 2.0566321219452 | epot = -23.6122301441138 | etot = -18.8490371549108 +732000 ekin = 2.7376470870823 | erot = 1.90955722317876 | epot = -23.7006314379504 | etot = -19.0534271276893 +733000 ekin = 2.18490974295404 | erot = 2.67009517281723 | epot = -23.743144652148 | etot = -18.8881397363767 +734000 ekin = 1.65280337945167 | erot = 2.32398144018052 | epot = -23.7277989335634 | etot = -19.7510141139312 +735000 ekin = 2.16420118285034 | erot = 2.76851441958113 | epot = -23.7049618824408 | etot = -18.7722462800094 +736000 ekin = 2.1432022608937 | erot = 1.21144716225819 | epot = -23.6940155455338 | etot = -20.3393661223819 +737000 ekin = 2.17757215488759 | erot = 3.23926246588779 | epot = -23.7097274036302 | etot = -18.2928927828548 +738000 ekin = 1.71022463773195 | erot = 2.27616712538404 | epot = -23.6257445564536 | etot = -19.6393527933376 +739000 ekin = 1.42958953391137 | erot = 2.16157558454586 | epot = -23.5708191241797 | etot = -19.9796540057225 +740000 ekin = 1.88590317850662 | erot = 2.29175701732625 | epot = -23.532368756032 | etot = -19.3547085601991 +741000 ekin = 2.02175731917399 | erot = 2.6635961573135 | epot = -23.43903210607 | etot = -18.7536786295825 +742000 ekin = 2.05725232199312 | erot = 1.91795834410906 | epot = -23.3915447186144 | etot = -19.4163340525123 +743000 ekin = 2.12684320628947 | erot = 2.73271095266034 | epot = -23.2651215731638 | etot = -18.405567414214 +744000 ekin = 1.988136782553 | erot = 2.31663420985601 | epot = -23.167138788333 | etot = -18.862367795924 +745000 ekin = 1.56719338593239 | erot = 1.87476217547989 | epot = -23.0552613108125 | etot = -19.6133057494002 +746000 ekin = 2.03949955367161 | erot = 2.06908994059521 | epot = -23.0285613768664 | etot = -18.9199718825996 +747000 ekin = 2.98732034368091 | erot = 1.69159423303912 | epot = -23.0341052383312 | etot = -18.3551906616112 +748000 ekin = 2.97443177546587 | erot = 1.87619978660667 | epot = -23.0328449868009 | etot = -18.1822134247284 +749000 ekin = 2.46079581861136 | erot = 2.03430611683964 | epot = -23.0439134021103 | etot = -18.5488114666593 +750000 ekin = 2.74348830503913 | erot = 2.33894655809917 | epot = -23.1469365895182 | etot = -18.0645017263799 +751000 ekin = 2.58620861139672 | erot = 2.36586254534728 | epot = -23.24278479314 | etot = -18.290713636396 +752000 ekin = 2.5215686598835 | erot = 1.67044502975991 | epot = -23.2389830218613 | etot = -19.0469693322179 +753000 ekin = 2.54956007948123 | erot = 1.56819460730596 | epot = -23.3505247289475 | etot = -19.2327700421603 +754000 ekin = 2.60922155324044 | erot = 2.27951477299555 | epot = -23.4645227885844 | etot = -18.5757864623484 +755000 ekin = 1.56490207537391 | erot = 2.24483237497732 | epot = -23.5256702414103 | etot = -19.7159357910591 +756000 ekin = 2.01964818751043 | erot = 2.42095075893131 | epot = -23.4275308686679 | etot = -18.9869319222262 +757000 ekin = 2.77167432159195 | erot = 2.03171155209996 | epot = -23.3485569932035 | etot = -18.5451711195116 +758000 ekin = 2.55031518923581 | erot = 2.53084545702738 | epot = -23.2317020063769 | etot = -18.1505413601138 +759000 ekin = 2.88080594034878 | erot = 2.34407324642167 | epot = -23.1121861191773 | etot = -17.8873069324068 +760000 ekin = 3.58051286972644 | erot = 2.69460870020752 | epot = -23.0576287630014 | etot = -16.7825071930674 +761000 ekin = 3.81099943840405 | erot = 1.73929786674919 | epot = -23.0661443667916 | etot = -17.5158470616383 +762000 ekin = 3.64570979502603 | erot = 2.53857378325913 | epot = -22.9570181725709 | etot = -16.7727345942858 +763000 ekin = 2.71956656615175 | erot = 1.8662499216178 | epot = -22.8396000470639 | etot = -18.2537835592943 +764000 ekin = 2.28163780141229 | erot = 2.69848836576942 | epot = -22.7087304455683 | etot = -17.7286042783866 +765000 ekin = 2.14296422201603 | erot = 1.92865076107079 | epot = -22.5532745664989 | etot = -18.4816595834121 +766000 ekin = 2.50950495708042 | erot = 1.96819726450069 | epot = -22.3556060085142 | etot = -17.8779037869331 +767000 ekin = 2.40402036889135 | erot = 2.66046588271694 | epot = -22.3216058144982 | etot = -17.25711956289 +768000 ekin = 1.92190296651498 | erot = 2.05133992125997 | epot = -22.2784584342787 | etot = -18.3052155465037 +769000 ekin = 3.03203373956124 | erot = 2.68942061373595 | epot = -22.220170702185 | etot = -16.4987163488878 +770000 ekin = 2.4803508736112 | erot = 2.05985127331494 | epot = -22.2651126576835 | etot = -17.7249105107573 +771000 ekin = 2.2169397994203 | erot = 2.57529490501627 | epot = -22.2132539968493 | etot = -17.4210192924127 +772000 ekin = 2.68044484803774 | erot = 1.93034091265456 | epot = -22.2444953249773 | etot = -17.633709564285 +773000 ekin = 2.05718523245657 | erot = 2.33122685231438 | epot = -22.272768511098 | etot = -17.884356426327 +774000 ekin = 2.04148382898699 | erot = 1.95895554148554 | epot = -22.24546873936 | etot = -18.2450293688875 +775000 ekin = 2.29038377188049 | erot = 2.82334446388229 | epot = -22.3751383293872 | etot = -17.2614100936245 +776000 ekin = 2.97385745402234 | erot = 2.41253325008999 | epot = -22.4585853479405 | etot = -17.0721946438282 +777000 ekin = 1.80187281362547 | erot = 1.73011804762717 | epot = -22.3922400843148 | etot = -18.8602492230622 +778000 ekin = 2.83749337870596 | erot = 2.27090126721419 | epot = -22.3496300009274 | etot = -17.2412353550073 +779000 ekin = 3.0386277449337 | erot = 1.99615570786203 | epot = -22.2839594593151 | etot = -17.2491760065194 +780000 ekin = 2.76888486030163 | erot = 3.06618417951615 | epot = -22.1197452480945 | etot = -16.2846762082768 +781000 ekin = 2.28501504409804 | erot = 3.51504843314902 | epot = -22.0350462169955 | etot = -16.2349827397485 +782000 ekin = 2.3570125050877 | erot = 2.8389429874082 | epot = -21.9472255958422 | etot = -16.7512701033463 +783000 ekin = 1.87920748844329 | erot = 3.01952271638041 | epot = -21.806533527006 | etot = -16.9078033221823 +784000 ekin = 2.10941483107176 | erot = 2.23556299078358 | epot = -21.7118084698486 | etot = -17.3668306479933 +785000 ekin = 2.12400552831329 | erot = 2.1475109317959 | epot = -21.6646723346434 | etot = -17.3931558745342 +786000 ekin = 2.561564200751 | erot = 2.35573084361745 | epot = -21.7285271062797 | etot = -16.8112320619112 +787000 ekin = 2.89679458145027 | erot = 2.27257168730191 | epot = -21.7483122296282 | etot = -16.5789459608761 +788000 ekin = 2.13994911018139 | erot = 2.25674957243172 | epot = -21.7612380454212 | etot = -17.3645393628081 +789000 ekin = 1.96742975952027 | erot = 1.99757340173654 | epot = -21.739967314434 | etot = -17.7749641531772 +790000 ekin = 1.60362186020056 | erot = 1.46029379683722 | epot = -21.8449578622179 | etot = -18.7810422051801 +791000 ekin = 2.07596225880817 | erot = 2.50487728039783 | epot = -21.9758138401956 | etot = -17.3949743009897 +792000 ekin = 1.62180476740489 | erot = 2.17969953900578 | epot = -21.9858777952684 | etot = -18.1843734888578 +793000 ekin = 3.00985117227165 | erot = 1.93534796890405 | epot = -22.0904821550528 | etot = -17.1452830138771 +794000 ekin = 2.32935667115222 | erot = 3.0041516261903 | epot = -22.1186552176297 | etot = -16.7851469202871 +795000 ekin = 2.77052105204327 | erot = 3.09551263591023 | epot = -22.1732931778294 | etot = -16.3072594898759 +796000 ekin = 2.21673878279207 | erot = 1.65332755884996 | epot = -22.1871751018163 | etot = -18.3171087601742 +797000 ekin = 2.06182004642181 | erot = 3.68343496734715 | epot = -22.1585509685237 | etot = -16.4132959547547 +798000 ekin = 2.01212226354477 | erot = 2.99410205913988 | epot = -22.1493221094342 | etot = -17.1430977867496 +799000 ekin = 2.31070548689267 | erot = 2.75804173290694 | epot = -22.1226140515485 | etot = -17.0538668317489 +800000 ekin = 2.02847030373485 | erot = 3.00571794825707 | epot = -21.9540254436546 | etot = -16.9198371916627 +801000 ekin = 2.38694192718834 | erot = 2.70399662556612 | epot = -21.7869469989314 | etot = -16.6960084461769 +802000 ekin = 2.7740523499668 | erot = 2.82015946433452 | epot = -21.5600699230709 | etot = -15.9658581087696 +803000 ekin = 2.12774859034008 | erot = 2.46836211918378 | epot = -21.4129078780502 | etot = -16.8167971685263 +804000 ekin = 2.92503483320628 | erot = 1.59366752297202 | epot = -21.5196457869597 | etot = -17.0009434307814 +805000 ekin = 2.77269788925956 | erot = 3.04722458763781 | epot = -21.6089885189053 | etot = -15.7890660420079 +806000 ekin = 2.72191963140719 | erot = 2.20858054067435 | epot = -21.6720427940338 | etot = -16.7415426219523 +807000 ekin = 2.10137603004473 | erot = 2.88252397168252 | epot = -21.8627919217979 | etot = -16.8788919200706 +808000 ekin = 1.97216559275192 | erot = 2.26023343079177 | epot = -21.937497020947 | etot = -17.7050979974033 +809000 ekin = 1.95835737042442 | erot = 1.97332494189865 | epot = -21.9419186877159 | etot = -18.0102363753929 +810000 ekin = 1.99080755003553 | erot = 2.53245306049528 | epot = -21.8948165614397 | etot = -17.3715559509089 +811000 ekin = 2.34784938718307 | erot = 1.66340447622556 | epot = -21.8204438248034 | etot = -17.8091899613948 +812000 ekin = 2.59589867699723 | erot = 2.30769913473885 | epot = -21.7877674012789 | etot = -16.8841695895428 +813000 ekin = 2.81705791063134 | erot = 2.35631953694148 | epot = -21.8825675985217 | etot = -16.7091901509489 +814000 ekin = 2.88107353125017 | erot = 2.31843335385882 | epot = -21.950415719276 | etot = -16.750908834167 +815000 ekin = 2.69928833947958 | erot = 3.03268484131503 | epot = -21.9543670290757 | etot = -16.2223938482811 +816000 ekin = 2.45889172470403 | erot = 2.52343582458097 | epot = -22.1249477983842 | etot = -17.1426202490992 +817000 ekin = 1.9752581080293 | erot = 2.54647845878219 | epot = -22.3200701523101 | etot = -17.7983335854986 +818000 ekin = 2.54606276255901 | erot = 2.49193664669558 | epot = -22.4626129082973 | etot = -17.4246134990427 +819000 ekin = 2.17372672084558 | erot = 2.57648753848126 | epot = -22.4851102671836 | etot = -17.7348960078567 +820000 ekin = 2.10625189237808 | erot = 2.28786306949289 | epot = -22.4414884960984 | etot = -18.0473735342274 +821000 ekin = 2.37536462080365 | erot = 2.38335619868795 | epot = -22.529063768784 | etot = -17.7703429492924 +822000 ekin = 2.45789477104044 | erot = 2.17812648465502 | epot = -22.5545517058935 | etot = -17.918530450198 +823000 ekin = 2.29028102321326 | erot = 2.61183698464377 | epot = -22.6261644862315 | etot = -17.7240464783745 +824000 ekin = 1.60317128677631 | erot = 1.50773181130099 | epot = -22.7077658398634 | etot = -19.5968627417861 +825000 ekin = 1.61235456334759 | erot = 1.93201018558491 | epot = -22.7130496842634 | etot = -19.1686849353309 +826000 ekin = 1.96752329489963 | erot = 2.17157605372444 | epot = -22.6560510918262 | etot = -18.5169517432022 +827000 ekin = 2.0821913911382 | erot = 2.51763811197379 | epot = -22.5617383967862 | etot = -17.9619088936742 +828000 ekin = 1.80340976240743 | erot = 2.75395727934943 | epot = -22.5597518189109 | etot = -18.0023847771541 +829000 ekin = 1.90685269278966 | erot = 3.01661848935264 | epot = -22.5728395085575 | etot = -17.6493683264152 +830000 ekin = 1.82913574743907 | erot = 2.12398105437151 | epot = -22.5795117241552 | etot = -18.6263949223446 +831000 ekin = 2.1850930645812 | erot = 2.41446820152362 | epot = -22.6099176459996 | etot = -18.0103563798948 +832000 ekin = 1.91525662340845 | erot = 1.95575077196682 | epot = -22.6810342593947 | etot = -18.8100268640195 +833000 ekin = 2.34384142708673 | erot = 2.15988025947728 | epot = -22.7432842374231 | etot = -18.2395625508591 +834000 ekin = 2.40821358303602 | erot = 1.44775591046457 | epot = -22.8075216686371 | etot = -18.9515521751365 +835000 ekin = 3.13052802424279 | erot = 2.6821008130125 | epot = -22.9108986196225 | etot = -17.0982697823672 +836000 ekin = 3.52104314547503 | erot = 2.43739820118943 | epot = -22.9981528916883 | etot = -17.0397115450239 +837000 ekin = 2.81985841305079 | erot = 2.32650463087547 | epot = -23.0400795319283 | etot = -17.893716488002 +838000 ekin = 3.14457190933825 | erot = 3.26449617916704 | epot = -23.1196717471889 | etot = -16.7106036586836 +839000 ekin = 2.68618962678391 | erot = 2.65838004499051 | epot = -23.1057219232199 | etot = -17.7611522514455 +840000 ekin = 3.01873082502293 | erot = 1.44910664877089 | epot = -23.0542488587295 | etot = -18.5864113849357 +841000 ekin = 3.06939336931954 | erot = 2.63005081141863 | epot = -23.0227410130703 | etot = -17.3232968323321 +842000 ekin = 2.18565434605535 | erot = 2.2400186340273 | epot = -22.9832017705646 | etot = -18.557528790482 +843000 ekin = 2.73251560030252 | erot = 2.0159141860879 | epot = -22.9391156767627 | etot = -18.1906858903723 +844000 ekin = 2.91813250269817 | erot = 1.48453992899058 | epot = -22.9619604579598 | etot = -18.5592880262711 +845000 ekin = 3.17117745957526 | erot = 2.27708784811456 | epot = -22.999971312918 | etot = -17.5517060052282 +846000 ekin = 3.4724357728036 | erot = 2.57364719299793 | epot = -23.0705385629544 | etot = -17.0244555971528 +847000 ekin = 2.43312472995496 | erot = 2.78729468761458 | epot = -23.165124390255 | etot = -17.9447049726855 +848000 ekin = 2.7798089070791 | erot = 2.74425099280089 | epot = -23.129120909254 | etot = -17.6050610093741 +849000 ekin = 2.11951391513897 | erot = 2.59015678258536 | epot = -23.0413083826589 | etot = -18.3316376849345 +850000 ekin = 2.08954023083553 | erot = 1.8390361846915 | epot = -23.0637818727024 | etot = -19.1352054571754 +851000 ekin = 2.04544841945238 | erot = 1.89747078963773 | epot = -23.0992392759842 | etot = -19.1563200668941 +852000 ekin = 1.72638953261221 | erot = 1.41079492729172 | epot = -23.0621078086503 | etot = -19.9249233487464 +853000 ekin = 2.06468008570659 | erot = 3.03109818907534 | epot = -23.0774060494821 | etot = -17.9816277747002 +854000 ekin = 3.10239227479847 | erot = 2.20478698673754 | epot = -23.1379256799873 | etot = -17.8307464184513 +855000 ekin = 2.33447486933046 | erot = 2.81993849912229 | epot = -23.1566227536433 | etot = -18.0022093851906 +856000 ekin = 2.47770284214495 | erot = 1.48695239817714 | epot = -23.1262447594795 | etot = -19.1615895191574 +857000 ekin = 2.49425862045929 | erot = 2.85871611572301 | epot = -22.95978544921 | etot = -17.6068107130277 +858000 ekin = 2.22586972435714 | erot = 2.87437219342226 | epot = -22.9142061474069 | etot = -17.8139642296275 +859000 ekin = 2.29953067543361 | erot = 2.3443104719427 | epot = -22.9348469842536 | etot = -18.2910058368773 +860000 ekin = 2.01059391187477 | erot = 1.94183434024011 | epot = -22.9414855285839 | etot = -18.9890572764691 +861000 ekin = 2.76098784390802 | erot = 2.20316010120772 | epot = -22.8988547632615 | etot = -17.9347068181458 +862000 ekin = 2.87267125760613 | erot = 2.38976094448084 | epot = -22.8921902728554 | etot = -17.6297580707684 +863000 ekin = 2.69106502053519 | erot = 3.30096161917122 | epot = -22.8013752155729 | etot = -16.8093485758664 +864000 ekin = 3.07676663360604 | erot = 2.30379025339957 | epot = -22.7422255937423 | etot = -17.3616687067367 +865000 ekin = 2.12423436721287 | erot = 2.14925771768694 | epot = -22.7064602449918 | etot = -18.432968160092 +866000 ekin = 2.03646006018874 | erot = 1.63013923783578 | epot = -22.656209510432 | etot = -18.9896102124075 +867000 ekin = 1.73780801284281 | erot = 3.3962135942726 | epot = -22.5669784933947 | etot = -17.4329568862793 +868000 ekin = 1.82159363024104 | erot = 2.78512602419516 | epot = -22.6017013840408 | etot = -17.9949817296046 +869000 ekin = 2.37864140453544 | erot = 2.30715449238305 | epot = -22.6630872594776 | etot = -17.9772913625591 +870000 ekin = 1.90106757708107 | erot = 3.22653747160211 | epot = -22.6651149156474 | etot = -17.5375098669642 +871000 ekin = 2.95621788827236 | erot = 3.002443039916 | epot = -22.6008286469628 | etot = -16.6421677187745 +872000 ekin = 2.88095695943891 | erot = 1.36042121165232 | epot = -22.4879823093377 | etot = -18.2466041382464 +873000 ekin = 2.70217168413236 | erot = 2.23164344855196 | epot = -22.3839435629008 | etot = -17.4501284302165 +874000 ekin = 2.4238335744809 | erot = 2.08165062985834 | epot = -22.2631715668894 | etot = -17.7576873625501 +875000 ekin = 2.93584641188082 | erot = 2.69628224266311 | epot = -22.2149547575255 | etot = -16.5828261029816 +876000 ekin = 1.98471636243518 | erot = 2.20601395337248 | epot = -22.136300165444 | etot = -17.9455698496363 +877000 ekin = 1.68606589103179 | erot = 1.5835330131213 | epot = -22.020709058471 | etot = -18.7511101543179 +878000 ekin = 1.89735916023666 | erot = 2.74511636432421 | epot = -21.9840494337018 | etot = -17.3415739091409 +879000 ekin = 1.31124034746515 | erot = 2.12269826072873 | epot = -21.8475379693304 | etot = -18.4135993611365 +880000 ekin = 1.96277752106894 | erot = 2.59847253833695 | epot = -21.7434536351172 | etot = -17.1822035757113 +881000 ekin = 1.53100783417472 | erot = 2.01603395004128 | epot = -21.7640064228462 | etot = -18.2169646386302 +882000 ekin = 2.24029073085293 | erot = 2.67091798411817 | epot = -21.9184338533155 | etot = -17.0072251383444 +883000 ekin = 2.26875336721086 | erot = 2.22132601397821 | epot = -22.0015548455588 | etot = -17.5114754643698 +884000 ekin = 2.71954555741697 | erot = 2.11237325880793 | epot = -22.0896950737382 | etot = -17.2577762575133 +885000 ekin = 2.05378808765983 | erot = 1.8069414838983 | epot = -22.1866226251382 | etot = -18.3258930535801 +886000 ekin = 2.11216096762888 | erot = 3.08751533685451 | epot = -22.2431847037331 | etot = -17.0435083992497 +887000 ekin = 2.13063380640557 | erot = 2.82429830615905 | epot = -22.3203506618543 | etot = -17.3654185492897 +888000 ekin = 2.01976464159682 | erot = 2.34512508942521 | epot = -22.4418187243404 | etot = -18.0769289933183 +889000 ekin = 2.04613386228321 | erot = 2.48157233009765 | epot = -22.6140254820745 | etot = -18.0863192896936 +890000 ekin = 1.84097818288293 | erot = 2.25506863129804 | epot = -22.7199084274412 | etot = -18.6238616132602 +891000 ekin = 2.57742612527654 | erot = 2.3303682007737 | epot = -22.8169306222348 | etot = -17.9091362961845 +892000 ekin = 2.73512462303261 | erot = 2.7156900390311 | epot = -22.9041186626636 | etot = -17.4533040005999 +893000 ekin = 2.26960259280463 | erot = 2.95412067361299 | epot = -22.8947142423753 | etot = -17.6709909759577 +894000 ekin = 2.60694658514156 | erot = 2.43948810871696 | epot = -22.8800669509705 | etot = -17.833632257112 +895000 ekin = 2.59087756044815 | erot = 2.4192309730564 | epot = -22.8861163381771 | etot = -17.8760078046725 +896000 ekin = 1.9526857076209 | erot = 2.84350749588449 | epot = -22.9036327469021 | etot = -18.1074395433967 +897000 ekin = 2.41553408974343 | erot = 2.04049242794998 | epot = -22.8731113448856 | etot = -18.4170848271922 +898000 ekin = 2.13126716552899 | erot = 1.92124681999529 | epot = -22.7994123440946 | etot = -18.7468983585703 +899000 ekin = 2.61509318973576 | erot = 2.29989345119482 | epot = -22.7033253581121 | etot = -17.7883387171815 +900000 ekin = 2.10446649420261 | erot = 2.24186557983128 | epot = -22.7081882982588 | etot = -18.3618562242249 +901000 ekin = 1.92329763962947 | erot = 1.85162077343095 | epot = -22.7465901091795 | etot = -18.971671696119 +902000 ekin = 2.62004277710831 | erot = 2.50437054492559 | epot = -22.7450607301169 | etot = -17.620647408083 +903000 ekin = 1.93148151691849 | erot = 2.18687979055033 | epot = -22.6862637464307 | etot = -18.5679024389619 +904000 ekin = 1.83075800308621 | erot = 2.30537069200127 | epot = -22.6552552701273 | etot = -18.5191265750398 +905000 ekin = 2.24746627263624 | erot = 2.17293044305206 | epot = -22.6084987468416 | etot = -18.1881020311533 +906000 ekin = 2.43591648216237 | erot = 2.22275796022305 | epot = -22.6344515372009 | etot = -17.9757770948155 +907000 ekin = 4.03582310671437 | erot = 2.4454209785284 | epot = -22.6361226668922 | etot = -16.1548785816494 +908000 ekin = 3.17365090611248 | erot = 2.11565973231868 | epot = -22.7196240813384 | etot = -17.4303134429073 +909000 ekin = 2.53798141254509 | erot = 1.94194922950625 | epot = -22.8016332315932 | etot = -18.3217025895419 +910000 ekin = 2.54152983921893 | erot = 2.96024290241449 | epot = -22.9088612141355 | etot = -17.4070884725021 +911000 ekin = 2.58004882531603 | erot = 4.38722720230569 | epot = -22.9868663556721 | etot = -16.0195903280504 +912000 ekin = 2.94431479113462 | erot = 3.76088706758396 | epot = -23.0096493084831 | etot = -16.3044474497645 +913000 ekin = 2.76856376514736 | erot = 2.16951669222103 | epot = -22.9435590803834 | etot = -18.005478623015 +914000 ekin = 2.14816596943972 | erot = 1.25461731703693 | epot = -22.8556265939255 | etot = -19.4528433074489 +915000 ekin = 1.65337712911422 | erot = 2.97649905619129 | epot = -22.7844308096627 | etot = -18.1545546243572 +916000 ekin = 2.59066964630674 | erot = 3.72132759780964 | epot = -22.837588315177 | etot = -16.5255910710607 +917000 ekin = 3.02532902984165 | erot = 2.86514296524885 | epot = -22.8796850724815 | etot = -16.989213077391 +918000 ekin = 2.9156335218007 | erot = 2.62844695572835 | epot = -22.8964735070179 | etot = -17.3523930294889 +919000 ekin = 3.22337025417797 | erot = 2.71179936865263 | epot = -22.8511878010736 | etot = -16.916018178243 +920000 ekin = 2.29625369352241 | erot = 2.34729665918347 | epot = -22.7557601694897 | etot = -18.1122098167838 +921000 ekin = 2.43339035816353 | erot = 2.44714792162781 | epot = -22.7680736538639 | etot = -17.8875353740725 +922000 ekin = 2.34376469902198 | erot = 2.40301730257242 | epot = -22.7183470592719 | etot = -17.9715650576775 +923000 ekin = 2.62174380775092 | erot = 2.6981869492758 | epot = -22.7183217536447 | etot = -17.3983909966179 +924000 ekin = 1.64782255989223 | erot = 3.06550635955185 | epot = -22.8016490436732 | etot = -18.0883201242291 +925000 ekin = 1.98166408981293 | erot = 1.98582607173283 | epot = -22.8008913117712 | etot = -18.8334011502254 +926000 ekin = 1.51788520824048 | erot = 2.13924728303102 | epot = -22.8108893241732 | etot = -19.1537568329017 +927000 ekin = 2.63789510410141 | erot = 2.11457622254363 | epot = -22.8655920592516 | etot = -18.1131207326065 +928000 ekin = 2.10732754132022 | erot = 2.8024558852403 | epot = -22.9449211702393 | etot = -18.0351377436788 +929000 ekin = 1.82165596814515 | erot = 1.82625686407439 | epot = -23.0221832896075 | etot = -19.374270457388 +930000 ekin = 2.10197526929243 | erot = 2.12328222370319 | epot = -23.0165375249105 | etot = -18.7912800319149 +931000 ekin = 2.71390593236014 | erot = 1.85762756682867 | epot = -22.9354876580418 | etot = -18.363954158853 +932000 ekin = 2.91300879724626 | erot = 2.33797667895842 | epot = -22.9653523762995 | etot = -17.7143669000948 +933000 ekin = 3.12001982572293 | erot = 2.6197446298414 | epot = -22.9577980061301 | etot = -17.2180335505657 +934000 ekin = 3.0729828458888 | erot = 2.55384496415871 | epot = -22.9393961290099 | etot = -17.3125683189624 +935000 ekin = 2.86140803675897 | erot = 2.15305581461647 | epot = -22.90055100896 | etot = -17.8860871575845 +936000 ekin = 3.10447014026505 | erot = 2.07002637759974 | epot = -22.8872557949897 | etot = -17.7127592771249 +937000 ekin = 3.29608196903436 | erot = 2.34229698599408 | epot = -22.8354989757895 | etot = -17.1971200207611 +938000 ekin = 3.27889476838977 | erot = 2.38961084479403 | epot = -22.8346867595714 | etot = -17.1661811463876 +939000 ekin = 2.8156704816064 | erot = 2.28837144703768 | epot = -22.887443097044 | etot = -17.7834011683999 +940000 ekin = 2.63928464316572 | erot = 2.76615395501024 | epot = -22.8310735331723 | etot = -17.4256349349964 +941000 ekin = 2.22117645616927 | erot = 2.61909785695963 | epot = -22.70693737419 | etot = -17.8666630610611 +942000 ekin = 1.92536939362093 | erot = 2.82626149388577 | epot = -22.6081285248911 | etot = -17.8564976373844 +943000 ekin = 2.48422680686618 | erot = 2.33079440218491 | epot = -22.5875706161658 | etot = -17.7725494071147 +944000 ekin = 2.15611324056112 | erot = 1.93703987854763 | epot = -22.5432256918105 | etot = -18.4500725727018 +945000 ekin = 2.53293157468742 | erot = 2.14572390936302 | epot = -22.5505140115515 | etot = -17.8718585275011 +946000 ekin = 2.25806852354771 | erot = 2.93680737227938 | epot = -22.5270010570778 | etot = -17.3321251612507 +947000 ekin = 2.02783787301422 | erot = 1.91342389253515 | epot = -22.5378266218654 | etot = -18.596564856316 +948000 ekin = 1.86775106104228 | erot = 1.39509511853553 | epot = -22.5573933659301 | etot = -19.2945471863523 +949000 ekin = 1.78468697825535 | erot = 2.31622854742384 | epot = -22.5513554566633 | etot = -18.4504399309841 +950000 ekin = 1.66749588493907 | erot = 2.25506770394215 | epot = -22.4755539504498 | etot = -18.5529903615685 +951000 ekin = 1.97887089548942 | erot = 2.24836796767238 | epot = -22.383845779678 | etot = -18.1566069165162 +952000 ekin = 2.94715467844381 | erot = 2.62996289614103 | epot = -22.2680330774568 | etot = -16.690915502872 +953000 ekin = 3.10878626774107 | erot = 2.43618540463796 | epot = -22.2781196102306 | etot = -16.7331479378516 +954000 ekin = 3.26596643296827 | erot = 2.01695068416038 | epot = -22.3852976832186 | etot = -17.1023805660899 +955000 ekin = 3.20311416862625 | erot = 2.15861370224327 | epot = -22.352926383701 | etot = -16.9911985128315 +956000 ekin = 2.88071161483912 | erot = 3.75672821154636 | epot = -22.3256252357927 | etot = -15.6881854094072 +957000 ekin = 3.04860307081161 | erot = 2.72098204599717 | epot = -22.2608578391613 | etot = -16.4912727223525 +958000 ekin = 2.63857811962864 | erot = 3.01308980036844 | epot = -22.2191016476048 | etot = -16.5674337276077 +959000 ekin = 1.79250754320074 | erot = 2.52871802094731 | epot = -22.181697573997 | etot = -17.860472009849 +960000 ekin = 1.30554824034779 | erot = 3.14409571182338 | epot = -22.1835434153495 | etot = -17.7338994631783 +961000 ekin = 1.90105151531045 | erot = 2.12463022080678 | epot = -22.1585481344397 | etot = -18.1328663983225 +962000 ekin = 1.85590973886449 | erot = 1.90819146163216 | epot = -22.1233736960162 | etot = -18.3592724955195 +963000 ekin = 1.7402499380611 | erot = 2.47900617732437 | epot = -22.1482044607283 | etot = -17.9289483453428 +964000 ekin = 2.5259553604466 | erot = 2.44726672164056 | epot = -22.1632443542114 | etot = -17.1900222721242 +965000 ekin = 2.29816861353706 | erot = 2.27432607159452 | epot = -22.1183582479082 | etot = -17.5458635627766 +966000 ekin = 2.00089864347282 | erot = 2.28558469453963 | epot = -22.1161309450056 | etot = -17.8296476069931 +967000 ekin = 1.3988038354184 | erot = 3.56321119211775 | epot = -22.1185680267376 | etot = -17.1565529992015 +968000 ekin = 1.86239866496191 | erot = 2.36480391721074 | epot = -22.0553413242825 | etot = -17.8281387421099 +969000 ekin = 2.35643521729539 | erot = 2.51439862295239 | epot = -22.0402695066621 | etot = -17.1694356664143 +970000 ekin = 1.98850482835675 | erot = 2.98759647291102 | epot = -22.09493131996 | etot = -17.1188300186923 +971000 ekin = 1.90556468230852 | erot = 3.13525656856134 | epot = -22.1109126124924 | etot = -17.0700913616226 +972000 ekin = 1.83218387415771 | erot = 2.59641294228583 | epot = -22.0667712470464 | etot = -17.6381744306028 +973000 ekin = 2.06544155919693 | erot = 2.92375363361976 | epot = -22.0143516281549 | etot = -17.0251564353382 +974000 ekin = 2.29375449209907 | erot = 2.74376574443151 | epot = -21.8912151672291 | etot = -16.8536949306985 +975000 ekin = 3.15788951853557 | erot = 2.37939212100527 | epot = -21.8369639259386 | etot = -16.2996822863977 +976000 ekin = 2.75086620720277 | erot = 3.0921265977619 | epot = -21.8026141284477 | etot = -15.959621323483 +977000 ekin = 2.61617465492127 | erot = 2.507639354716 | epot = -21.7050854382221 | etot = -16.5812714285848 +978000 ekin = 1.69911453876209 | erot = 2.12438483899309 | epot = -21.6861751783313 | etot = -17.8626758005761 +979000 ekin = 1.95664932402037 | erot = 2.24925907422895 | epot = -21.6947866164023 | etot = -17.488878218153 +980000 ekin = 2.04439306402508 | erot = 1.56678346385593 | epot = -21.6715392095839 | etot = -18.0603626817029 +981000 ekin = 1.67005966413112 | erot = 2.0250040382006 | epot = -21.7394400560949 | etot = -18.0443763537632 +982000 ekin = 2.04326874294206 | erot = 2.0139748046702 | epot = -21.9162458202056 | etot = -17.8590022725933 +983000 ekin = 2.82431820675728 | erot = 1.79112385135683 | epot = -21.9580632173172 | etot = -17.3426211592031 +984000 ekin = 3.51701800745217 | erot = 2.68809692828788 | epot = -21.9369338493256 | etot = -15.7318189135856 +985000 ekin = 2.79640074396875 | erot = 2.17238958464038 | epot = -22.0207193727124 | etot = -17.0519290441033 +986000 ekin = 2.78593545749882 | erot = 2.15644731799685 | epot = -22.0885129164267 | etot = -17.1461301409311 +987000 ekin = 3.50596768397897 | erot = 2.54584708090075 | epot = -22.1758271261352 | etot = -16.1240123612555 +988000 ekin = 3.58282091335428 | erot = 3.2958517342171 | epot = -22.1663236192217 | etot = -15.2876509716503 +989000 ekin = 2.73936716162173 | erot = 2.2568792527679 | epot = -22.2752262249874 | etot = -17.2789798105977 +990000 ekin = 2.59451152361345 | erot = 1.85987210169683 | epot = -22.2579479186302 | etot = -17.8035642933199 +991000 ekin = 2.94839563135163 | erot = 3.2446131575938 | epot = -22.1271881967104 | etot = -15.9341794077649 +992000 ekin = 3.19348547199162 | erot = 2.64464649706724 | epot = -21.9439920508807 | etot = -16.1058600818219 +993000 ekin = 2.97012376673208 | erot = 2.28580493420245 | epot = -21.8755564357454 | etot = -16.6196277348109 +994000 ekin = 3.1030405376266 | erot = 2.88560801014071 | epot = -21.8337508528824 | etot = -15.8451023051151 +995000 ekin = 3.12321181609586 | erot = 1.75540110702629 | epot = -21.7525107110581 | etot = -16.873897787936 +996000 ekin = 3.00075350455672 | erot = 3.23675815711846 | epot = -21.7708292277209 | etot = -15.5333175660457 +997000 ekin = 2.94869745089836 | erot = 3.17856308426269 | epot = -21.6948561939914 | etot = -15.5675956588304 +998000 ekin = 3.04562305281377 | erot = 1.98587028139238 | epot = -21.6804753264348 | etot = -16.6489819922286 +999000 ekin = 2.17499522596665 | erot = 2.71348219358494 | epot = -21.6543851775915 | etot = -16.7659077580399 +1000000 ekin = 2.20427422562126 | erot = 2.08373054976406 | epot = -21.5713824181713 | etot = -17.283377642786 + 1000000 0.097967743 -1.4316734 0.08346204 -1.2104443 -0.00013804324 +Loop time of 87.3073 on 1 procs for 1000000 steps with 16 atoms + +Performance: 9896.083 tau/day, 11453.800 timesteps/s +99.9% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 66.935 | 66.935 | 66.935 | 0.0 | 76.67 +Bond | 1.8306 | 1.8306 | 1.8306 | 0.0 | 2.10 +Neigh | 0 | 0 | 0 | -nan | 0.00 +Comm | 0.89675 | 0.89675 | 0.89675 | 0.0 | 1.03 +Output | 0.19013 | 0.19013 | 0.19013 | 0.0 | 0.22 +Modify | 16.203 | 16.203 | 16.203 | 0.0 | 18.56 +Other | | 1.252 | | | 1.43 + +Nlocal: 16 ave 16 max 16 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 94 ave 94 max 94 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 94 +Ave neighs/atom = 5.875 +Ave special neighs/atom = 3.75 +Neighbor list builds = 0 +Dangerous builds = 0 + +#write_restart config.${number}.* +Total wall time: 0:01:27 diff --git a/examples/USER/cgdna/examples/duplex2/log.duplex2_8p b/examples/USER/cgdna/examples/duplex2/log.duplex2_8p new file mode 100644 index 0000000000..d4cb07f6f3 --- /dev/null +++ b/examples/USER/cgdna/examples/duplex2/log.duplex2_8p @@ -0,0 +1,1163 @@ +LAMMPS (6 Jan 2017) + using 1 OpenMP thread(s) per MPI task +variable number equal 2 +variable ofreq equal 1000 +variable efreq equal 1000 + +units lj + +dimension 3 + +newton off + +processors 2 2 2 + +boundary p p p + +atom_style hybrid bond ellipsoid +atom_modify sort 0 1.0 + +# Pair interactions require lists of neighbours to be calculated +neighbor 1.0 bin +neigh_modify every 1 delay 0 check yes + +read_data data.duplex2 + orthogonal box = (-20 -20 -20) to (20 20 20) + 2 by 2 by 2 MPI processor grid + reading atoms ... + 16 atoms + reading velocities ... + 16 velocities + 16 ellipsoids + scanning bonds ... + 2 = max bonds/atom + reading bonds ... + 13 bonds + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 4 = max # of 1-4 neighbors + 6 = max # of special neighbors + +set atom * mass 3.1575 + 16 settings made for mass + +group all type 1 4 +16 atoms in group all + +# oxDNA bond interactions - FENE backbone +bond_style oxdna_fene +bond_coeff * 2.0 0.25 0.7525 + +# oxDNA pair interactions +pair_style hybrid/overlay oxdna_excv oxdna_stk oxdna_hbond oxdna_xstk oxdna_coaxstk +pair_coeff * * oxdna_excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 +pair_coeff * * oxdna_stk 1.61048 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna_hbond 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 1 4 oxdna_hbond 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 2 3 oxdna_hbond 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff * * oxdna_xstk 47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 +pair_coeff * * oxdna_coaxstk 46.0 0.4 0.6 0.22 0.58 2.0 2.541592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 -0.65 2.0 -0.65 + +# NVE ensemble +fix 1 all nve/dotc/langevin 0.1 0.1 0.03 457145 angmom 10 +#fix 1 all nve/dot + +timestep 1e-5 + +#comm_style tiled +#fix 3 all balance 10000 1.1 rcb + +#compute mol all chunk/atom molecule +#compute mychunk all vcm/chunk mol +#fix 4 all ave/time 10000 1 10000 c_mychunk[1] c_mychunk[2] c_mychunk[3] file vcm.txt mode vector + +dump pos all xyz ${ofreq} traj.${number}.xyz +dump pos all xyz 1000 traj.${number}.xyz +dump pos all xyz 1000 traj.2.xyz + +compute quat all property/atom quatw quati quatj quatk +dump quat all custom ${ofreq} quat.${number}.txt id c_quat[1] c_quat[2] c_quat[3] c_quat[4] +dump quat all custom 1000 quat.${number}.txt id c_quat[1] c_quat[2] c_quat[3] c_quat[4] +dump quat all custom 1000 quat.2.txt id c_quat[1] c_quat[2] c_quat[3] c_quat[4] +dump_modify quat sort id +dump_modify quat format line "%d %13.6le %13.6le %13.6le %13.6le" + +compute erot all erotate/asphere +compute ekin all ke +compute epot all pe +variable erot equal c_erot +variable ekin equal c_ekin +variable epot equal c_epot +variable etot equal c_erot+c_ekin+c_epot +fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes +fix 5 all print 1000 "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes + +dump out all custom ${ofreq} out.${number}.txt id x y z vx vy vz fx fy fz tqx tqy tqz +dump out all custom 1000 out.${number}.txt id x y z vx vy vz fx fy fz tqx tqy tqz +dump out all custom 1000 out.2.txt id x y z vx vy vz fx fy fz tqx tqy tqz +dump_modify out sort id +dump_modify out format line "%d %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le" + +run 1000000 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 1.92828 + ghost atom cutoff = 1.92828 + binsize = 0.964142, bins = 42 42 42 + 5 neighbor lists, perpetual/occasional/extra = 5 0 0 + (1) pair oxdna_excv, perpetual + pair build: half/bin/newtoff + stencil: half/bin/3d/newtoff + bin: standard + (2) pair oxdna_stk, perpetual, copy from (1) + pair build: copy + stencil: none + bin: none + (3) pair oxdna_hbond, perpetual, copy from (1) + pair build: copy + stencil: none + bin: none + (4) pair oxdna_xstk, perpetual, copy from (1) + pair build: copy + stencil: none + bin: none + (5) pair oxdna_coaxstk, perpetual, copy from (1) + pair build: copy + stencil: none + bin: none +Memory usage per processor = 11.4582 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0 -1.5235228 0.036645354 -1.4868774 0.00014116104 +1000 ekin = 1.46700055101896 | erot = 1.57809048673151 | epot = -23.79514057326 | etot = -20.7500495355096 +2000 ekin = 1.5534127054428 | erot = 1.88034186620463 | epot = -23.732153472951 | etot = -20.2983989013035 +3000 ekin = 2.55067232393291 | erot = 3.05907596828813 | epot = -23.7876399844638 | etot = -18.1778916922428 +4000 ekin = 2.20458945233334 | erot = 2.06184732220816 | epot = -23.7444798359416 | etot = -19.4780430614001 +5000 ekin = 3.15741583386758 | erot = 2.25680820655168 | epot = -23.7019006996072 | etot = -18.2876766591879 +6000 ekin = 3.09127780671778 | erot = 1.81009387962098 | epot = -23.6178064358997 | etot = -18.7164347495609 +7000 ekin = 2.68407426120042 | erot = 2.55633938609264 | epot = -23.5510183228743 | etot = -18.3106046755813 +8000 ekin = 1.86268216145778 | erot = 2.19993756605024 | epot = -23.4634870465902 | etot = -19.4008673190822 +9000 ekin = 1.63374063658919 | erot = 3.06234762142607 | epot = -23.2523971611112 | etot = -18.5563089030959 +10000 ekin = 2.00841912853991 | erot = 2.27883674393374 | epot = -23.1516545261109 | etot = -18.8643986536373 +11000 ekin = 1.7618386042675 | erot = 1.80936359621042 | epot = -23.0879660676022 | etot = -19.5167638671243 +12000 ekin = 1.85442398197451 | erot = 2.21388381748946 | epot = -23.0879915449019 | etot = -19.0196837454379 +13000 ekin = 1.8454464346125 | erot = 2.80365411464001 | epot = -23.1017540049949 | etot = -18.4526534557424 +14000 ekin = 1.96816198169197 | erot = 2.14068101979276 | epot = -23.176741933911 | etot = -19.0678989324262 +15000 ekin = 3.14837213029737 | erot = 1.68415041849211 | epot = -23.1949606857734 | etot = -18.362438136984 +16000 ekin = 2.36376818500701 | erot = 1.78317680102659 | epot = -23.1839631889113 | etot = -19.0370182028777 +17000 ekin = 2.06449050053787 | erot = 2.32405560091073 | epot = -23.1730923075835 | etot = -18.7845462061349 +18000 ekin = 1.88471299780405 | erot = 1.69173097149882 | epot = -23.0760397285264 | etot = -19.4995957592235 +19000 ekin = 2.10326879475952 | erot = 1.95213671774608 | epot = -23.050246781933 | etot = -18.9948412694274 +20000 ekin = 1.90255995124449 | erot = 3.59594962806052 | epot = -23.0230012288214 | etot = -17.5244916495164 +21000 ekin = 2.65526035603629 | erot = 2.0767360360585 | epot = -22.9089955605931 | etot = -18.1769991684983 +22000 ekin = 2.9144542927785 | erot = 3.02590748780767 | epot = -22.8856232555244 | etot = -16.9452614749383 +23000 ekin = 1.97080538389562 | erot = 2.54367094357024 | epot = -22.7782413316579 | etot = -18.2637650041921 +24000 ekin = 2.52166071709775 | erot = 2.18956154123579 | epot = -22.796042585355 | etot = -18.0848203270215 +25000 ekin = 2.941524298601 | erot = 2.24956330922515 | epot = -22.7579330973538 | etot = -17.5668454895276 +26000 ekin = 2.19213613543256 | erot = 2.94226650587308 | epot = -22.7350826433796 | etot = -17.600680002074 +27000 ekin = 2.0221215486783 | erot = 3.33219360240261 | epot = -22.630823001123 | etot = -17.2765078500421 +28000 ekin = 2.21571787156725 | erot = 3.60174136418545 | epot = -22.4559379245237 | etot = -16.638478688771 +29000 ekin = 2.49343829811242 | erot = 2.9399298134068 | epot = -22.3244632020931 | etot = -16.8910950905739 +30000 ekin = 2.561056960992 | erot = 2.04542127979184 | epot = -22.2372397747719 | etot = -17.630761533988 +31000 ekin = 2.60484369766684 | erot = 2.28529701026656 | epot = -22.1363660057852 | etot = -17.2462252978518 +32000 ekin = 3.06912325920575 | erot = 2.35966163541657 | epot = -22.0531147101252 | etot = -16.6243298155029 +33000 ekin = 3.20597530803909 | erot = 1.91608348565099 | epot = -21.842611337814 | etot = -16.720552544124 +34000 ekin = 1.91935589179888 | erot = 2.74401760870361 | epot = -21.6743342921191 | etot = -17.0109607916166 +35000 ekin = 1.780225282446 | erot = 3.18053437382753 | epot = -21.6872884488891 | etot = -16.7265287926155 +36000 ekin = 2.60637011775826 | erot = 2.68614284855279 | epot = -21.5982484886396 | etot = -16.3057355223285 +37000 ekin = 2.05518991836742 | erot = 2.94593212531218 | epot = -21.559463850577 | etot = -16.5583418068974 +38000 ekin = 2.09712441948755 | erot = 2.35773840321896 | epot = -21.4266335365119 | etot = -16.9717707138054 +39000 ekin = 2.19923669776571 | erot = 2.27369579557696 | epot = -21.388206946388 | etot = -16.9152744530453 +40000 ekin = 2.04260790394452 | erot = 1.63832728905968 | epot = -21.4279379243654 | etot = -17.7470027313612 +41000 ekin = 2.29139073040714 | erot = 1.99206309777748 | epot = -21.6851992152459 | etot = -17.4017453870613 +42000 ekin = 2.45671806213915 | erot = 1.4341514551442 | epot = -21.8478118679578 | etot = -17.9569423506745 +43000 ekin = 3.19855358105077 | erot = 2.24115782837813 | epot = -22.0136027847753 | etot = -16.5738913753464 +44000 ekin = 2.52184392778537 | erot = 1.96575945185329 | epot = -22.1436923703384 | etot = -17.6560889906997 +45000 ekin = 2.37457380672704 | erot = 2.08059394627033 | epot = -22.2085738431528 | etot = -17.7534060901555 +46000 ekin = 2.53316175278575 | erot = 2.02947225603413 | epot = -22.2502968705322 | etot = -17.6876628617124 +47000 ekin = 2.64377768527661 | erot = 3.32813231798663 | epot = -22.2103768433502 | etot = -16.2384668400869 +48000 ekin = 3.28144232341435 | erot = 3.0787028750418 | epot = -22.2648330046208 | etot = -15.9046878061646 +49000 ekin = 3.22861847528828 | erot = 3.52589303644339 | epot = -22.4439194637624 | etot = -15.6894079520308 +50000 ekin = 2.41139513438955 | erot = 3.14866002316279 | epot = -22.4595640904596 | etot = -16.8995089329073 +51000 ekin = 2.70537005993857 | erot = 2.32710553419065 | epot = -22.4135780298419 | etot = -17.3811024357127 +52000 ekin = 1.85870580334659 | erot = 2.56581364291844 | epot = -22.3581432505291 | etot = -17.933623804264 +53000 ekin = 2.2188863880865 | erot = 3.47338293767963 | epot = -22.2275738614058 | etot = -16.5353045356397 +54000 ekin = 1.68272541089008 | erot = 1.88213546772161 | epot = -22.1874080841752 | etot = -18.6225472055635 +55000 ekin = 2.19876301731618 | erot = 1.81629555579399 | epot = -22.130290140065 | etot = -18.1152315669549 +56000 ekin = 1.87538921543176 | erot = 2.52420098484177 | epot = -22.1345190607809 | etot = -17.7349288605073 +57000 ekin = 2.79288346690594 | erot = 2.95607853058824 | epot = -22.1565020017653 | etot = -16.4075400042711 +58000 ekin = 2.52075973987747 | erot = 1.88564240652538 | epot = -22.1938654984957 | etot = -17.7874633520929 +59000 ekin = 2.3647568991157 | erot = 1.95991191362251 | epot = -22.161605921935 | etot = -17.8369371091968 +60000 ekin = 2.4362249200226 | erot = 1.23414426878558 | epot = -22.1524394856252 | etot = -18.482070296817 +61000 ekin = 2.53697673323645 | erot = 1.93833021763234 | epot = -22.2996677074157 | etot = -17.8243607565469 +62000 ekin = 2.35392660998925 | erot = 2.52759925983924 | epot = -22.3612267917946 | etot = -17.4797009219661 +63000 ekin = 1.79916160962853 | erot = 1.87501430387719 | epot = -22.4168954897703 | etot = -18.7427195762646 +64000 ekin = 2.7363585731838 | erot = 2.15792131522445 | epot = -22.4977504643075 | etot = -17.6034705758992 +65000 ekin = 2.13524301291036 | erot = 2.74942007207098 | epot = -22.5422572858849 | etot = -17.6575942009035 +66000 ekin = 2.90241703158034 | erot = 1.66918208870584 | epot = -22.6330113906305 | etot = -18.0614122703443 +67000 ekin = 2.09414423884063 | erot = 1.91281533293615 | epot = -22.7354951276791 | etot = -18.7285355559023 +68000 ekin = 2.79188497193697 | erot = 2.37753760434975 | epot = -22.8523643046567 | etot = -17.68294172837 +69000 ekin = 2.13219643775338 | erot = 2.81789674627739 | epot = -22.9755498175818 | etot = -18.0254566335511 +70000 ekin = 2.67997016895816 | erot = 3.23664990099699 | epot = -23.0662799047581 | etot = -17.149659834803 +71000 ekin = 2.32348464400648 | erot = 3.27182938089232 | epot = -23.1031244525398 | etot = -17.507810427641 +72000 ekin = 2.27648974307041 | erot = 3.60417685194827 | epot = -23.1393225575838 | etot = -17.2586559625652 +73000 ekin = 2.32136684497944 | erot = 2.90498325677402 | epot = -23.0140324137185 | etot = -17.787682311965 +74000 ekin = 2.29087908522454 | erot = 2.18470664183061 | epot = -22.8529129294698 | etot = -18.3773272024147 +75000 ekin = 2.33249831766046 | erot = 1.85934270140588 | epot = -22.8057716017413 | etot = -18.613930582675 +76000 ekin = 2.64546087115318 | erot = 2.01128924836423 | epot = -22.9084685828282 | etot = -18.2517184633108 +77000 ekin = 2.467760290669 | erot = 1.96370846654107 | epot = -22.985231297757 | etot = -18.5537625405469 +78000 ekin = 2.29221421920693 | erot = 2.28187056864119 | epot = -23.019694460319 | etot = -18.4456096724709 +79000 ekin = 2.46430316813544 | erot = 2.88183063826532 | epot = -23.0256770692287 | etot = -17.679543262828 +80000 ekin = 1.85845522001359 | erot = 1.62677668769536 | epot = -22.9951236753356 | etot = -19.5098917676266 +81000 ekin = 1.6523110861913 | erot = 2.74240754784226 | epot = -22.9853877240557 | etot = -18.5906690900221 +82000 ekin = 2.145489020329 | erot = 2.32339501385168 | epot = -22.9518224837092 | etot = -18.4829384495285 +83000 ekin = 1.2979915830412 | erot = 2.85020077792509 | epot = -22.9606061092129 | etot = -18.8124137482466 +84000 ekin = 2.28614005685934 | erot = 3.27782543862904 | epot = -22.9182353451116 | etot = -17.3542698496232 +85000 ekin = 2.96493390458267 | erot = 2.22996597726961 | epot = -22.9672410102816 | etot = -17.7723411284293 +86000 ekin = 2.13247954965065 | erot = 1.71008724612957 | epot = -22.9325291019886 | etot = -19.0899623062084 +87000 ekin = 2.21121574358305 | erot = 2.63442278171998 | epot = -22.8655450775861 | etot = -18.019906552283 +88000 ekin = 2.16650954389479 | erot = 2.5159902665849 | epot = -22.7031871357261 | etot = -18.0206873252464 +89000 ekin = 2.62302246562071 | erot = 2.13007330160846 | epot = -22.4320668682744 | etot = -17.6789711010453 +90000 ekin = 2.30847931790179 | erot = 2.18680783420997 | epot = -22.4903005836974 | etot = -17.9950134315856 +91000 ekin = 1.84798343617493 | erot = 2.19744800059293 | epot = -22.6023529098272 | etot = -18.5569214730593 +92000 ekin = 1.93872246421491 | erot = 2.59720514510681 | epot = -22.5245753850819 | etot = -17.9886477757602 +93000 ekin = 1.90432623004945 | erot = 2.31307240071673 | epot = -22.3738767956443 | etot = -18.1564781648781 +94000 ekin = 1.85095114781933 | erot = 2.11639626021689 | epot = -22.3348127043038 | etot = -18.3674652962676 +95000 ekin = 1.61775519977101 | erot = 2.55208797633549 | epot = -22.3142105827609 | etot = -18.1443674066544 +96000 ekin = 2.3065982065162 | erot = 2.77232681705459 | epot = -22.3385266507518 | etot = -17.2596016271811 +97000 ekin = 1.83247968041291 | erot = 2.13259835888203 | epot = -22.4339037308503 | etot = -18.4688256915553 +98000 ekin = 1.85056287294397 | erot = 2.79945343037338 | epot = -22.4394480727917 | etot = -17.7894317694744 +99000 ekin = 2.86727624181277 | erot = 2.40650505065917 | epot = -22.3800892654909 | etot = -17.106307973019 +100000 ekin = 2.44519493896595 | erot = 2.05278931585445 | epot = -22.4028439937045 | etot = -17.9048597388841 +101000 ekin = 3.07901319270931 | erot = 2.67370402500549 | epot = -22.4067192286452 | etot = -16.6540020109304 +102000 ekin = 2.5204483630304 | erot = 2.38323089019758 | epot = -22.4633554313358 | etot = -17.5596761781078 +103000 ekin = 2.68634618301511 | erot = 1.76145562820192 | epot = -22.5695835938741 | etot = -18.1217817826571 +104000 ekin = 3.66759344056517 | erot = 2.27320388807727 | epot = -22.627776423002 | etot = -16.6869790943595 +105000 ekin = 3.49737262183477 | erot = 1.80202757664073 | epot = -22.5254408968678 | etot = -17.2260406983923 +106000 ekin = 2.92989998212619 | erot = 3.15292572424765 | epot = -22.459956294349 | etot = -16.3771305879752 +107000 ekin = 2.87919196000036 | erot = 2.94690253609166 | epot = -22.4061033674704 | etot = -16.5800088713784 +108000 ekin = 2.3994909618621 | erot = 2.67366082203527 | epot = -22.3894139479463 | etot = -17.3162621640489 +109000 ekin = 1.99506614001439 | erot = 2.23371562552315 | epot = -22.4307355291884 | etot = -18.2019537636509 +110000 ekin = 1.74877099288552 | erot = 2.99438093732397 | epot = -22.570654217476 | etot = -17.8275022872665 +111000 ekin = 1.86992648590204 | erot = 1.79166715021465 | epot = -22.6563085491625 | etot = -18.9947149130458 +112000 ekin = 1.47348354707519 | erot = 2.20161294938269 | epot = -22.6976902121046 | etot = -19.0225937156467 +113000 ekin = 2.21204202174631 | erot = 3.27168753580737 | epot = -22.7803350616504 | etot = -17.2966055040967 +114000 ekin = 1.91094905200335 | erot = 2.84163504262233 | epot = -22.7473923243837 | etot = -17.994808229758 +115000 ekin = 2.25881315622747 | erot = 1.79200376813005 | epot = -22.76455059315 | etot = -18.7137336687924 +116000 ekin = 2.07444654401667 | erot = 2.08019032445363 | epot = -22.7259677500514 | etot = -18.5713308815811 +117000 ekin = 2.70365363656403 | erot = 2.64328412039342 | epot = -22.7250154458382 | etot = -17.3780776888807 +118000 ekin = 2.36164550132951 | erot = 2.72041150314338 | epot = -22.6692216191907 | etot = -17.5871646147178 +119000 ekin = 2.62663966617975 | erot = 2.19801759174784 | epot = -22.5995270668316 | etot = -17.774869808904 +120000 ekin = 2.45604317974508 | erot = 2.22934463805976 | epot = -22.4482620863898 | etot = -17.762874268585 +121000 ekin = 2.01046165412684 | erot = 2.08510914342398 | epot = -22.4332855153339 | etot = -18.3377147177831 +122000 ekin = 2.18029397873574 | erot = 2.33176497551132 | epot = -22.3531482546552 | etot = -17.8410893004082 +123000 ekin = 2.17940579692412 | erot = 2.48848596728292 | epot = -22.4111487757236 | etot = -17.7432570115166 +124000 ekin = 3.03606389007956 | erot = 2.20135979449846 | epot = -22.4382749059877 | etot = -17.2008512214097 +125000 ekin = 2.74948792660437 | erot = 2.26799102654865 | epot = -22.4293885447548 | etot = -17.4119095916018 +126000 ekin = 2.69646802869042 | erot = 2.09545144421901 | epot = -22.3643113218615 | etot = -17.572391848952 +127000 ekin = 2.63126131935827 | erot = 1.60199971178572 | epot = -22.2633323726534 | etot = -18.0300713415094 +128000 ekin = 2.25142017854511 | erot = 2.36126222002327 | epot = -22.1748843990399 | etot = -17.5622020004715 +129000 ekin = 3.11499632924807 | erot = 1.9695856248925 | epot = -22.1557790354637 | etot = -17.0711970813231 +130000 ekin = 1.69387423425395 | erot = 2.75309072364889 | epot = -22.1779336638595 | etot = -17.7309687059567 +131000 ekin = 2.21528340794944 | erot = 3.2868031311932 | epot = -22.1838213283435 | etot = -16.6817347892009 +132000 ekin = 1.86819864542933 | erot = 2.79721491515387 | epot = -22.1927079905806 | etot = -17.5272944299974 +133000 ekin = 2.17233346300043 | erot = 2.38385385275243 | epot = -22.2700878129563 | etot = -17.7139004972034 +134000 ekin = 1.94577574703766 | erot = 3.1618660440306 | epot = -22.3249789684397 | etot = -17.2173371773714 +135000 ekin = 2.09536193754444 | erot = 2.28587182962767 | epot = -22.344892922196 | etot = -17.9636591550239 +136000 ekin = 2.44626996615568 | erot = 3.07499566589437 | epot = -22.3548446161546 | etot = -16.8335789841046 +137000 ekin = 3.19860665894902 | erot = 2.98045159891394 | epot = -22.3587353045081 | etot = -16.1796770466452 +138000 ekin = 2.78926517806634 | erot = 2.60107201009819 | epot = -22.2697763720665 | etot = -16.879439183902 +139000 ekin = 2.27547332488492 | erot = 1.99530516863621 | epot = -22.2322997639748 | etot = -17.9615212704536 +140000 ekin = 2.9465943063287 | erot = 1.86597456920342 | epot = -22.3190810234567 | etot = -17.5065121479246 +141000 ekin = 2.93941641013181 | erot = 1.57964372408182 | epot = -22.4848662964734 | etot = -17.9658061622598 +142000 ekin = 2.35965446008994 | erot = 2.49766909145712 | epot = -22.5679449359929 | etot = -17.7106213844458 +143000 ekin = 3.59981983394122 | erot = 2.8452276834901 | epot = -22.6108191980244 | etot = -16.1657716805931 +144000 ekin = 3.17964218330232 | erot = 2.62595438890357 | epot = -22.6061945719764 | etot = -16.8005979997705 +145000 ekin = 2.52316237483032 | erot = 2.41996849236961 | epot = -22.4822669175761 | etot = -17.5391360503762 +146000 ekin = 2.73664154798336 | erot = 2.12897150397427 | epot = -22.4588518948724 | etot = -17.5932388429147 +147000 ekin = 1.75477111943942 | erot = 1.81600890229426 | epot = -22.5973988607517 | etot = -19.026618839018 +148000 ekin = 2.19010694509552 | erot = 2.16146041199256 | epot = -22.6864320672592 | etot = -18.3348647101711 +149000 ekin = 2.44594630885899 | erot = 2.85786887690496 | epot = -22.748155657816 | etot = -17.4443404720521 +150000 ekin = 2.31518672783718 | erot = 2.54145475111916 | epot = -22.8760044251689 | etot = -18.0193629462126 +151000 ekin = 2.10979256216878 | erot = 2.62441722055918 | epot = -22.9088447404694 | etot = -18.1746349577414 +152000 ekin = 2.34975513242715 | erot = 1.8729579612997 | epot = -22.8859746512072 | etot = -18.6632615574803 +153000 ekin = 1.53341006385878 | erot = 2.62747484991764 | epot = -22.8471561278512 | etot = -18.6862712140748 +154000 ekin = 1.17483527680029 | erot = 2.14721155836308 | epot = -22.9000841526281 | etot = -19.5780373174648 +155000 ekin = 2.05998735903212 | erot = 2.0017341935947 | epot = -23.0000963057251 | etot = -18.9383747530983 +156000 ekin = 1.52346748983701 | erot = 2.9875193116139 | epot = -23.0575602806679 | etot = -18.546573479217 +157000 ekin = 1.49885601855173 | erot = 2.82051863536875 | epot = -23.0944411915936 | etot = -18.7750665376731 +158000 ekin = 2.00540878093708 | erot = 2.59472237459736 | epot = -23.1325784035435 | etot = -18.5324472480091 +159000 ekin = 2.2640083018986 | erot = 2.99624370354795 | epot = -23.1804998449031 | etot = -17.9202478394566 +160000 ekin = 2.70229913998909 | erot = 3.14683844427597 | epot = -23.1933485555616 | etot = -17.3442109712966 +161000 ekin = 2.74481059212237 | erot = 3.14305408881276 | epot = -23.2037729364048 | etot = -17.3159082554696 +162000 ekin = 2.34209158772355 | erot = 1.72591905706237 | epot = -23.1871400028866 | etot = -19.1191293581007 +163000 ekin = 2.31433502666625 | erot = 2.01188284476575 | epot = -23.1142907142554 | etot = -18.7880728428234 +164000 ekin = 1.73728108384202 | erot = 2.30811751998258 | epot = -23.0519110612493 | etot = -19.0065124574247 +165000 ekin = 2.41029071542497 | erot = 1.96765494143194 | epot = -23.090011606129 | etot = -18.712065949272 +166000 ekin = 2.58028529274126 | erot = 1.73886737027982 | epot = -22.9696950295943 | etot = -18.6505423665732 +167000 ekin = 2.39726769488608 | erot = 2.74368176263674 | epot = -22.9603920200773 | etot = -17.8194425625544 +168000 ekin = 2.37750051650481 | erot = 2.88378402154242 | epot = -22.9372586777452 | etot = -17.675974139698 +169000 ekin = 2.57410437934082 | erot = 2.71819649020232 | epot = -22.8611713900838 | etot = -17.5688705205406 +170000 ekin = 1.76262096972152 | erot = 2.50574829753841 | epot = -22.8171301299041 | etot = -18.5487608626442 +171000 ekin = 2.31648996716018 | erot = 2.1072212691371 | epot = -22.7697978616533 | etot = -18.346086625356 +172000 ekin = 1.5177746249581 | erot = 1.82238208263602 | epot = -22.6113800380645 | etot = -19.2712233304704 +173000 ekin = 1.60061607259939 | erot = 3.22411542451768 | epot = -22.6391110476162 | etot = -17.8143795504992 +174000 ekin = 1.87043283785182 | erot = 2.20185009606132 | epot = -22.5562281287486 | etot = -18.4839451948355 +175000 ekin = 1.90215552005173 | erot = 2.19021591195767 | epot = -22.4312264455389 | etot = -18.3388550135295 +176000 ekin = 2.03613320611324 | erot = 2.51058495777846 | epot = -22.4134205670674 | etot = -17.8667024031757 +177000 ekin = 1.48583862872945 | erot = 1.72071413964549 | epot = -22.5183097323206 | etot = -19.3117569639457 +178000 ekin = 1.36728316521654 | erot = 2.26201693510264 | epot = -22.5691459966984 | etot = -18.9398458963792 +179000 ekin = 1.69082429266085 | erot = 2.9569225280775 | epot = -22.6204875044838 | etot = -17.9727406837455 +180000 ekin = 2.19911597672777 | erot = 2.29975076248016 | epot = -22.5808365380896 | etot = -18.0819697988817 +181000 ekin = 1.53710080831847 | erot = 2.49876143372397 | epot = -22.5192746678093 | etot = -18.4834124257669 +182000 ekin = 1.99519337270779 | erot = 2.45748296233032 | epot = -22.5117752297723 | etot = -18.0590988947342 +183000 ekin = 2.03086041160548 | erot = 1.31976653449819 | epot = -22.4114684494607 | etot = -19.060841503357 +184000 ekin = 2.2790604672445 | erot = 2.82503044785601 | epot = -22.4149685026031 | etot = -17.3108775875025 +185000 ekin = 2.06976747490147 | erot = 2.45080674460816 | epot = -22.4953890209886 | etot = -17.974814801479 +186000 ekin = 2.14335332626939 | erot = 2.90094694239938 | epot = -22.5639119923643 | etot = -17.5196117236955 +187000 ekin = 2.28236330570006 | erot = 2.88199176005272 | epot = -22.5819916539846 | etot = -17.4176365882319 +188000 ekin = 1.60872075068914 | erot = 2.27168570980079 | epot = -22.7104472530283 | etot = -18.8300407925384 +189000 ekin = 1.60987811633716 | erot = 2.38535119132412 | epot = -22.7913685372955 | etot = -18.7961392296343 +190000 ekin = 2.171473912765 | erot = 2.64990054630066 | epot = -22.7988514548516 | etot = -17.9774769957859 +191000 ekin = 2.12629189365847 | erot = 3.14353037764109 | epot = -22.7477722237169 | etot = -17.4779499524174 +192000 ekin = 1.97252314081814 | erot = 2.44025017417267 | epot = -22.7335131966866 | etot = -18.3207398816958 +193000 ekin = 2.57805969617153 | erot = 2.77657349631471 | epot = -22.7512471870537 | etot = -17.3966139945675 +194000 ekin = 2.65551293717801 | erot = 2.23428434816548 | epot = -22.7336058600051 | etot = -17.8438085746616 +195000 ekin = 1.90661350477363 | erot = 2.57724474147879 | epot = -22.7418099737713 | etot = -18.2579517275188 +196000 ekin = 1.55459854610913 | erot = 2.14455916057287 | epot = -22.7192148038896 | etot = -19.0200570972076 +197000 ekin = 2.11870599151482 | erot = 2.61517853573652 | epot = -22.7320279139463 | etot = -17.9981433866949 +198000 ekin = 2.28159125004166 | erot = 2.56890005471703 | epot = -22.7703279383597 | etot = -17.919836633601 +199000 ekin = 3.29334244845088 | erot = 2.81070812410713 | epot = -22.8084618046929 | etot = -16.7044112321349 +200000 ekin = 3.20481764120523 | erot = 1.72003393266621 | epot = -22.814461259643 | etot = -17.8896096857715 +201000 ekin = 2.69681593683146 | erot = 2.00959647546877 | epot = -22.8416891454268 | etot = -18.1352767331266 +202000 ekin = 2.72922679771296 | erot = 1.80628953987036 | epot = -22.8621903441724 | etot = -18.3266740065891 +203000 ekin = 2.62896903635965 | erot = 1.94715025576764 | epot = -22.9387891154181 | etot = -18.3626698232908 +204000 ekin = 1.35847439033809 | erot = 2.72584251861014 | epot = -22.9909963499147 | etot = -18.9066794409664 +205000 ekin = 2.58094875156671 | erot = 2.53821286557566 | epot = -23.0212756288448 | etot = -17.9021140117024 +206000 ekin = 2.06935395562519 | erot = 2.48445122940341 | epot = -23.0978364736157 | etot = -18.5440312885871 +207000 ekin = 1.86956425052495 | erot = 2.60745791843896 | epot = -23.0559258957984 | etot = -18.5789037268345 +208000 ekin = 1.93953327116725 | erot = 1.98196739283112 | epot = -22.967257564084 | etot = -19.0457569000856 +209000 ekin = 1.90852469179092 | erot = 2.23599665380258 | epot = -22.8458050471577 | etot = -18.7012837015642 +210000 ekin = 1.76640564016002 | erot = 1.89525125577855 | epot = -22.7799822600346 | etot = -19.118325364096 +211000 ekin = 1.60114070644481 | erot = 2.20026529739383 | epot = -22.6836051167488 | etot = -18.8821991129102 +212000 ekin = 2.29777476607434 | erot = 3.38719537504635 | epot = -22.7603497712224 | etot = -17.0753796301017 +213000 ekin = 2.53871603608122 | erot = 2.01944787526068 | epot = -22.8404625942767 | etot = -18.2822986829348 +214000 ekin = 2.72488429978678 | erot = 2.74084570797915 | epot = -22.9155462008539 | etot = -17.449816193088 +215000 ekin = 3.1433247021584 | erot = 2.02660954155743 | epot = -22.9631377707134 | etot = -17.7932035269976 +216000 ekin = 2.80032531177414 | erot = 2.83826994599683 | epot = -22.998839987359 | etot = -17.360244729588 +217000 ekin = 2.85972901980146 | erot = 1.73012531602639 | epot = -22.9693697249751 | etot = -18.3795153891472 +218000 ekin = 2.64905701926254 | erot = 2.25217143289584 | epot = -22.9459831143569 | etot = -18.0447546621985 +219000 ekin = 2.31940965635424 | erot = 1.7111530708895 | epot = -22.8631682600256 | etot = -18.8326055327819 +220000 ekin = 2.54849274134728 | erot = 3.22210411616678 | epot = -22.8586589698286 | etot = -17.0880621123146 +221000 ekin = 2.53903265542602 | erot = 3.04983488901458 | epot = -22.7103628287522 | etot = -17.1214952843116 +222000 ekin = 2.23224486414329 | erot = 3.35801842185939 | epot = -22.6962231247382 | etot = -17.1059598387355 +223000 ekin = 2.33819152673409 | erot = 2.15825490733168 | epot = -22.8058134498752 | etot = -18.3093670158094 +224000 ekin = 2.9216516206847 | erot = 2.36276521064444 | epot = -22.872411705128 | etot = -17.5879948737989 +225000 ekin = 2.87445459933549 | erot = 2.07776322055463 | epot = -22.8656210783461 | etot = -17.913403258456 +226000 ekin = 1.96503844574952 | erot = 1.56213508407873 | epot = -22.7753721159311 | etot = -19.2481985861028 +227000 ekin = 2.58841297389953 | erot = 2.56455122312495 | epot = -22.6249354661024 | etot = -17.471971269078 +228000 ekin = 1.81856789601141 | erot = 2.66496296264438 | epot = -22.4341742887089 | etot = -17.9506434300531 +229000 ekin = 1.94987585762607 | erot = 2.80336670920155 | epot = -22.2185586258963 | etot = -17.4653160590686 +230000 ekin = 2.07013571320865 | erot = 2.59158965322978 | epot = -22.1529920938689 | etot = -17.4912667274305 +231000 ekin = 1.78485871755058 | erot = 2.40088352501846 | epot = -22.0355214004086 | etot = -17.8497791578395 +232000 ekin = 1.20299738229721 | erot = 2.82004616666827 | epot = -22.0657226766497 | etot = -18.0426791276842 +233000 ekin = 1.22809793597238 | erot = 1.64968413346429 | epot = -22.0700140375567 | etot = -19.1922319681201 +234000 ekin = 1.62986546408779 | erot = 2.50740819779411 | epot = -22.0244076491131 | etot = -17.8871339872312 +235000 ekin = 2.24200874423023 | erot = 2.22831345042619 | epot = -22.0281795241396 | etot = -17.5578573294832 +236000 ekin = 1.63197671770755 | erot = 2.88901988205093 | epot = -22.1348143532945 | etot = -17.613817753536 +237000 ekin = 2.11958573880054 | erot = 2.531374163458 | epot = -22.1530684468854 | etot = -17.5021085446268 +238000 ekin = 2.66850327068212 | erot = 2.43434399459356 | epot = -22.0883297639709 | etot = -16.9854824986952 +239000 ekin = 2.21657454907501 | erot = 2.56110055482686 | epot = -22.0904625339927 | etot = -17.3127874300908 +240000 ekin = 1.79531645243273 | erot = 2.61569766091496 | epot = -22.2185587121128 | etot = -17.8075445987651 +241000 ekin = 2.05722845138609 | erot = 2.19859783930923 | epot = -22.26819246704 | etot = -18.0123661763447 +242000 ekin = 2.02586287846588 | erot = 1.60305752380528 | epot = -22.3797408551768 | etot = -18.7508204529057 +243000 ekin = 2.24828721265741 | erot = 2.89431303059344 | epot = -22.5872072189584 | etot = -17.4446069757076 +244000 ekin = 2.63123268674073 | erot = 2.00951395684329 | epot = -22.7020775935078 | etot = -18.0613309499237 +245000 ekin = 2.71875769079202 | erot = 2.8974619838461 | epot = -22.7445493837222 | etot = -17.1283297090841 +246000 ekin = 2.13671918844373 | erot = 2.83534484481381 | epot = -22.6933591088656 | etot = -17.721295075608 +247000 ekin = 1.65922492615542 | erot = 1.7829369910876 | epot = -22.6909792960111 | etot = -19.2488173787681 +248000 ekin = 1.99274006751976 | erot = 3.01957454082902 | epot = -22.5845354917969 | etot = -17.5722208834481 +249000 ekin = 2.40777832405308 | erot = 2.59038703044794 | epot = -22.5501608121503 | etot = -17.5519954576493 +250000 ekin = 2.69923461552859 | erot = 2.04185016700076 | epot = -22.5439303123471 | etot = -17.8028455298178 +251000 ekin = 2.66014281602534 | erot = 1.61989353761265 | epot = -22.5093143925962 | etot = -18.2292780389582 +252000 ekin = 2.25500652712649 | erot = 2.00429524734805 | epot = -22.4922047756901 | etot = -18.2329030012155 +253000 ekin = 2.31130220168597 | erot = 1.86589702042593 | epot = -22.4493285792756 | etot = -18.2721293571637 +254000 ekin = 1.82756664691016 | erot = 2.61046575902822 | epot = -22.4671139149035 | etot = -18.0290815089651 +255000 ekin = 1.77640169632919 | erot = 3.00570615931771 | epot = -22.441212194345 | etot = -17.6591043386981 +256000 ekin = 2.13923965527179 | erot = 2.03505560357437 | epot = -22.3227944495387 | etot = -18.1484991906925 +257000 ekin = 2.18120793827022 | erot = 2.15461140243595 | epot = -22.3939861559799 | etot = -18.0581668152738 +258000 ekin = 1.86309036414326 | erot = 1.66754775280347 | epot = -22.4476712232471 | etot = -18.9170331063004 +259000 ekin = 1.88452559426051 | erot = 2.11548668040199 | epot = -22.4068073316857 | etot = -18.4067950570232 +260000 ekin = 1.81846867757146 | erot = 2.39795320498808 | epot = -22.4032365385388 | etot = -18.1868146559793 +261000 ekin = 2.15055028656912 | erot = 3.28312007530106 | epot = -22.4736726871834 | etot = -17.0400023253132 +262000 ekin = 2.82284516596909 | erot = 1.33005166835604 | epot = -22.5929934482937 | etot = -18.4400966139686 +263000 ekin = 2.80574020909042 | erot = 2.9005801651944 | epot = -22.8240847411546 | etot = -17.1177643668697 +264000 ekin = 3.76623303203024 | erot = 2.49367448064948 | epot = -23.0398068201645 | etot = -16.7798993074848 +265000 ekin = 2.93784872821833 | erot = 2.28352450437097 | epot = -23.1121196732053 | etot = -17.890746440616 +266000 ekin = 2.33571010505774 | erot = 1.76622288773186 | epot = -23.0527352292404 | etot = -18.9508022364508 +267000 ekin = 2.60366400669317 | erot = 2.49206817874587 | epot = -22.989729873619 | etot = -17.8939976881799 +268000 ekin = 1.82592254236765 | erot = 2.86720322116875 | epot = -23.0204162637698 | etot = -18.3272905002334 +269000 ekin = 2.58167471793495 | erot = 2.75558542623137 | epot = -23.0293498102979 | etot = -17.6920896661315 +270000 ekin = 2.39833034204343 | erot = 2.52616337317913 | epot = -23.0297686267963 | etot = -18.1052749115738 +271000 ekin = 2.34154866335486 | erot = 2.33138607101179 | epot = -22.9509178423121 | etot = -18.2779831079454 +272000 ekin = 3.01965862315511 | erot = 2.57158514291273 | epot = -22.7988025756451 | etot = -17.2075588095773 +273000 ekin = 2.0635179755571 | erot = 2.73670710934626 | epot = -22.6994310179909 | etot = -17.8992059330875 +274000 ekin = 2.46978528769673 | erot = 2.18810097739616 | epot = -22.7018751374061 | etot = -18.0439888723132 +275000 ekin = 3.0374236946623 | erot = 2.64626047450384 | epot = -22.7115132770084 | etot = -17.0278291078422 +276000 ekin = 2.83369959156952 | erot = 1.54450782284858 | epot = -22.7982058948933 | etot = -18.4199984804753 +277000 ekin = 2.26122094600657 | erot = 2.39835190187511 | epot = -22.8438999441028 | etot = -18.1843270962211 +278000 ekin = 3.82673386215108 | erot = 1.41186947657538 | epot = -22.7924609312386 | etot = -17.5538575925121 +279000 ekin = 3.47497208464851 | erot = 2.23658088859621 | epot = -22.8711862343396 | etot = -17.1596332610949 +280000 ekin = 2.44460104758684 | erot = 2.6943279725236 | epot = -22.8827814317576 | etot = -17.7438524116472 +281000 ekin = 2.30334208239536 | erot = 2.56215795434059 | epot = -22.8708688454357 | etot = -18.0053688086997 +282000 ekin = 2.06790677991629 | erot = 2.27639192178705 | epot = -22.7850268813396 | etot = -18.4407281796362 +283000 ekin = 1.96135126012688 | erot = 2.07386705996524 | epot = -22.6757965071057 | etot = -18.6405781870136 +284000 ekin = 2.17840557298142 | erot = 2.42606400917916 | epot = -22.7486496756269 | etot = -18.1441800934663 +285000 ekin = 1.71854761845034 | erot = 2.50214363105786 | epot = -22.8309576508902 | etot = -18.610266401382 +286000 ekin = 2.42708761049068 | erot = 2.74046902201948 | epot = -22.8453300129824 | etot = -17.6777733804722 +287000 ekin = 2.53227076244217 | erot = 1.87456544195682 | epot = -22.8162401110068 | etot = -18.4094039066078 +288000 ekin = 1.90987922885333 | erot = 2.14266370767641 | epot = -22.7644819161098 | etot = -18.71193897958 +289000 ekin = 2.03066780122118 | erot = 1.99899193194774 | epot = -22.7784670170424 | etot = -18.7488072838735 +290000 ekin = 3.02824950375103 | erot = 1.58894143337768 | epot = -22.8950617393302 | etot = -18.2778708022015 +291000 ekin = 1.65516043220783 | erot = 1.8522802235398 | epot = -22.8536149292013 | etot = -19.3461742734537 +292000 ekin = 1.96636160461754 | erot = 2.59448934701533 | epot = -22.7668179668659 | etot = -18.205967015233 +293000 ekin = 1.99697176427351 | erot = 1.81188891402339 | epot = -22.6540193118981 | etot = -18.8451586336012 +294000 ekin = 2.2546818134121 | erot = 2.52290901084111 | epot = -22.6190420549961 | etot = -17.8414512307429 +295000 ekin = 2.71056460510694 | erot = 2.45682160931636 | epot = -22.6056661795808 | etot = -17.4382799651575 +296000 ekin = 2.13145998302023 | erot = 2.40631274635561 | epot = -22.5638035625104 | etot = -18.0260308331345 +297000 ekin = 2.90074079154676 | erot = 2.67769454964396 | epot = -22.5642187149693 | etot = -16.9857833737786 +298000 ekin = 3.00636682247945 | erot = 2.3707373658523 | epot = -22.4986496248902 | etot = -17.1215454365584 +299000 ekin = 2.36990011295938 | erot = 3.30028182820416 | epot = -22.3970065828809 | etot = -16.7268246417174 +300000 ekin = 2.09285561192005 | erot = 1.4781676911764 | epot = -22.3018173241948 | etot = -18.7307940210983 +301000 ekin = 2.23253536709488 | erot = 2.0636584485472 | epot = -22.2396087328826 | etot = -17.9434149172406 +302000 ekin = 2.28518736372642 | erot = 1.75336323588224 | epot = -22.1456952771036 | etot = -18.1071446774949 +303000 ekin = 2.73638861159729 | erot = 1.98734280624198 | epot = -22.0677847584203 | etot = -17.344053340581 +304000 ekin = 2.32212928279145 | erot = 2.35316058075918 | epot = -22.1981339175183 | etot = -17.5228440539677 +305000 ekin = 1.8597914120033 | erot = 3.91340251236771 | epot = -22.3910720321449 | etot = -16.6178781077738 +306000 ekin = 2.0729751077743 | erot = 2.27207201974857 | epot = -22.4876933606912 | etot = -18.1426462331684 +307000 ekin = 2.24842298573438 | erot = 2.46190578870323 | epot = -22.5087594003281 | etot = -17.7984306258905 +308000 ekin = 2.43709609884385 | erot = 2.59873240487278 | epot = -22.4996961631959 | etot = -17.4638676594793 +309000 ekin = 3.08893671747965 | erot = 2.87495842982227 | epot = -22.4486417875029 | etot = -16.484746640201 +310000 ekin = 3.45604548379589 | erot = 3.81512821898698 | epot = -22.4001274086783 | etot = -15.1289537058954 +311000 ekin = 2.55860208212665 | erot = 2.81039297233021 | epot = -22.4234263008912 | etot = -17.0544312464343 +312000 ekin = 2.6584277712152 | erot = 2.58349842029587 | epot = -22.5022660845027 | etot = -17.2603398929916 +313000 ekin = 2.63183178878442 | erot = 2.02282900039077 | epot = -22.6012960463118 | etot = -17.9466352571367 +314000 ekin = 2.59589282357832 | erot = 3.2693003649516 | epot = -22.5994806900201 | etot = -16.7342875014902 +315000 ekin = 1.92600225797973 | erot = 1.95720031866353 | epot = -22.5426635934729 | etot = -18.6594610168296 +316000 ekin = 2.16667098917082 | erot = 2.8873877335015 | epot = -22.5796549390739 | etot = -17.5255962164016 +317000 ekin = 2.22586143750934 | erot = 2.52057793868047 | epot = -22.6142392655307 | etot = -17.8677998893409 +318000 ekin = 2.87058050741776 | erot = 2.58690770784194 | epot = -22.6115289074059 | etot = -17.1540406921462 +319000 ekin = 2.35504400610692 | erot = 2.8938231968967 | epot = -22.6341050295644 | etot = -17.3852378265607 +320000 ekin = 2.5882011337477 | erot = 3.3593611881561 | epot = -22.6059543083219 | etot = -16.6583919864181 +321000 ekin = 2.52251480531771 | erot = 3.96311176819324 | epot = -22.6264953961961 | etot = -16.1408688226851 +322000 ekin = 2.35062208382968 | erot = 1.92970974827404 | epot = -22.6786329941413 | etot = -18.3983011620376 +323000 ekin = 2.63068849618719 | erot = 2.30989705796021 | epot = -22.630303559448 | etot = -17.6897180053006 +324000 ekin = 2.4501792749496 | erot = 1.69916599180809 | epot = -22.5410332047986 | etot = -18.3916879380409 +325000 ekin = 2.4186549183018 | erot = 2.24062346260049 | epot = -22.5109261897985 | etot = -17.8516478088962 +326000 ekin = 2.52288419605892 | erot = 3.00170989811267 | epot = -22.4664655233945 | etot = -16.9418714292229 +327000 ekin = 2.70101744673816 | erot = 2.38928565584099 | epot = -22.59197962379 | etot = -17.5016765212108 +328000 ekin = 2.77645042668411 | erot = 2.15256084252294 | epot = -22.6012989310455 | etot = -17.6722876618384 +329000 ekin = 2.64954296141831 | erot = 2.57497227778233 | epot = -22.5779998271341 | etot = -17.3534845879335 +330000 ekin = 1.65441943649772 | erot = 2.34230175159731 | epot = -22.5961228471716 | etot = -18.5994016590766 +331000 ekin = 1.45475545801095 | erot = 2.00050091142355 | epot = -22.6673715824097 | etot = -19.2121152129752 +332000 ekin = 1.36770834305121 | erot = 1.75220959957919 | epot = -22.6797950827379 | etot = -19.5598771401075 +333000 ekin = 1.90971843567142 | erot = 2.6582958487041 | epot = -22.6767253299144 | etot = -18.1087110455389 +334000 ekin = 1.42066638547242 | erot = 2.22519584939705 | epot = -22.7665088637577 | etot = -19.1206466288882 +335000 ekin = 2.73334652594806 | erot = 2.79695081530818 | epot = -22.8218627467247 | etot = -17.2915654054685 +336000 ekin = 1.86207413636536 | erot = 2.53749031315077 | epot = -22.8524975930043 | etot = -18.4529331434881 +337000 ekin = 2.45069495241295 | erot = 2.13210030092355 | epot = -22.8838710791278 | etot = -18.3010758257913 +338000 ekin = 2.4812393847931 | erot = 2.60647668499522 | epot = -22.9036806498523 | etot = -17.815964580064 +339000 ekin = 2.1119381165552 | erot = 1.23856768502183 | epot = -22.9406750694973 | etot = -19.5901692679202 +340000 ekin = 2.49986439890845 | erot = 3.06170181078072 | epot = -23.0093511872155 | etot = -17.4477849775264 +341000 ekin = 2.26263593994563 | erot = 2.10369068266358 | epot = -23.0297293486226 | etot = -18.6634027260134 +342000 ekin = 2.5404835046542 | erot = 1.89694529119182 | epot = -23.0227503459203 | etot = -18.5853215500743 +343000 ekin = 2.77360248188869 | erot = 2.91456288115536 | epot = -23.0597797350612 | etot = -17.3716143720171 +344000 ekin = 2.16484894680371 | erot = 2.07455518022118 | epot = -23.1163555226527 | etot = -18.8769513956278 +345000 ekin = 2.34606916189214 | erot = 3.89227919934419 | epot = -23.1477341997568 | etot = -16.9093858385205 +346000 ekin = 2.21263552600811 | erot = 2.93977468602203 | epot = -23.1951148022984 | etot = -18.0427045902682 +347000 ekin = 2.46769403606252 | erot = 2.5548923545473 | epot = -23.1752977950065 | etot = -18.1527114043967 +348000 ekin = 3.06895245417734 | erot = 2.74398608311683 | epot = -23.1327356601244 | etot = -17.3197971228302 +349000 ekin = 3.4165896067992 | erot = 2.02488331118134 | epot = -23.1896240972843 | etot = -17.7481511793038 +350000 ekin = 2.44309105398144 | erot = 2.41560379576256 | epot = -23.2179995954506 | etot = -18.3593047457066 +351000 ekin = 2.71353125169363 | erot = 2.19874515960819 | epot = -23.2447380348513 | etot = -18.3324616235495 +352000 ekin = 2.34226666612098 | erot = 1.9427147300866 | epot = -23.2346903489857 | etot = -18.9497089527781 +353000 ekin = 2.22060483581515 | erot = 2.34525388671545 | epot = -23.1760487773999 | etot = -18.6101900548693 +354000 ekin = 1.78042048388549 | erot = 2.84380114581416 | epot = -23.1010506483449 | etot = -18.4768290186453 +355000 ekin = 2.57308535543749 | erot = 1.99382992015531 | epot = -22.9987270429219 | etot = -18.4318117673291 +356000 ekin = 2.43218197378111 | erot = 2.24853648524833 | epot = -22.935323060033 | etot = -18.2546046010036 +357000 ekin = 1.98750761086765 | erot = 1.7965015030942 | epot = -22.8920170363944 | etot = -19.1080079224326 +358000 ekin = 2.00953802750963 | erot = 1.9624265724701 | epot = -22.8514986457331 | etot = -18.8795340457534 +359000 ekin = 2.40423048370253 | erot = 1.46431744238035 | epot = -22.8484749234988 | etot = -18.9799269974159 +360000 ekin = 2.32950824190206 | erot = 2.31100844272087 | epot = -22.8694927175701 | etot = -18.2289760329471 +361000 ekin = 1.84378187434385 | erot = 3.16009713355139 | epot = -22.7573006264892 | etot = -17.753421618594 +362000 ekin = 1.81602143627906 | erot = 3.60802570198096 | epot = -22.6391029963512 | etot = -17.2150558580912 +363000 ekin = 2.19467160192633 | erot = 2.34450342111156 | epot = -22.567962343421 | etot = -18.0287873203831 +364000 ekin = 2.57928505968732 | erot = 2.63517653932302 | epot = -22.2289046505074 | etot = -17.0144430514971 +365000 ekin = 2.89106398327982 | erot = 3.09216459224603 | epot = -22.2216750983439 | etot = -16.2384465228181 +366000 ekin = 2.73802757322844 | erot = 3.16420110309957 | epot = -22.3571225675383 | etot = -16.4548938912102 +367000 ekin = 2.52312287950977 | erot = 3.65521555187533 | epot = -22.3756659842317 | etot = -16.1973275528466 +368000 ekin = 2.45653703077739 | erot = 2.04070973738905 | epot = -22.4884590498998 | etot = -17.9912122817333 +369000 ekin = 2.13408878897947 | erot = 2.63729512010563 | epot = -22.5070975184091 | etot = -17.735713609324 +370000 ekin = 1.71177808693879 | erot = 3.78420928364319 | epot = -22.541238242253 | etot = -17.0452508716711 +371000 ekin = 2.49216487098085 | erot = 2.59102620736493 | epot = -22.5085652170503 | etot = -17.4253741387045 +372000 ekin = 2.58822580167453 | erot = 1.68644218241869 | epot = -22.5175336570437 | etot = -18.2428656729505 +373000 ekin = 2.35323391669957 | erot = 2.60819937528229 | epot = -22.4334871153222 | etot = -17.4720538233404 +374000 ekin = 2.35077862061463 | erot = 2.10107419408547 | epot = -22.3786295464422 | etot = -17.9267767317421 +375000 ekin = 2.34562436668212 | erot = 1.42617551261447 | epot = -22.3762134192705 | etot = -18.6044135399739 +376000 ekin = 2.37966618285922 | erot = 2.46137117198846 | epot = -22.3408423400845 | etot = -17.4998049852368 +377000 ekin = 2.49092447141138 | erot = 2.45042648931239 | epot = -22.2920209959929 | etot = -17.3506700352691 +378000 ekin = 2.27897929892272 | erot = 2.68861683306038 | epot = -22.2501844344548 | etot = -17.2825883024717 +379000 ekin = 1.65692616953626 | erot = 1.71581027428475 | epot = -22.1903122876818 | etot = -18.8175758438608 +380000 ekin = 2.27465222835882 | erot = 3.04457050268636 | epot = -22.1528517379141 | etot = -16.8336290068689 +381000 ekin = 2.48648059751809 | erot = 2.73981696256682 | epot = -22.2644851408775 | etot = -17.0381875807926 +382000 ekin = 2.08326766343552 | erot = 2.18920943709427 | epot = -22.4156580858926 | etot = -18.1431809853628 +383000 ekin = 2.03799685448051 | erot = 4.22550622625934 | epot = -22.5544962086512 | etot = -16.2909931279114 +384000 ekin = 2.17487241243764 | erot = 2.69885326332855 | epot = -22.6663394696401 | etot = -17.7926137938739 +385000 ekin = 1.98115496960654 | erot = 2.58615415335423 | epot = -22.7815715883406 | etot = -18.2142624653798 +386000 ekin = 2.04378004675254 | erot = 2.72647445243174 | epot = -22.7927456062648 | etot = -18.0224911070805 +387000 ekin = 2.3357106554382 | erot = 2.11007563619328 | epot = -22.8718471050165 | etot = -18.426060813385 +388000 ekin = 2.57350220370458 | erot = 2.5577157232493 | epot = -22.9366199059283 | etot = -17.8054019789745 +389000 ekin = 2.05637788264439 | erot = 2.08039787134357 | epot = -22.9561179013832 | etot = -18.8193421473952 +390000 ekin = 2.43386099494611 | erot = 3.07639651970645 | epot = -22.8960017607286 | etot = -17.385744246076 +391000 ekin = 2.22917917817896 | erot = 1.93405927993087 | epot = -22.9069578822916 | etot = -18.7437194241818 +392000 ekin = 2.24889790011939 | erot = 1.95792769063395 | epot = -23.0101095420696 | etot = -18.8032839513162 +393000 ekin = 1.77288152754845 | erot = 2.54503350459335 | epot = -23.0851418961885 | etot = -18.7672268640467 +394000 ekin = 2.0693667230997 | erot = 3.43323320347049 | epot = -23.0420576114122 | etot = -17.539457684842 +395000 ekin = 2.44046110809059 | erot = 2.98105415840672 | epot = -23.0102256090259 | etot = -17.5887103425286 +396000 ekin = 2.26992539986461 | erot = 2.50605283999174 | epot = -23.0718238610965 | etot = -18.2958456212402 +397000 ekin = 2.31716669660134 | erot = 1.75344325759763 | epot = -23.061102457852 | etot = -18.990492503653 +398000 ekin = 2.86768402841632 | erot = 1.93086033401902 | epot = -22.9994555641208 | etot = -18.2009112016855 +399000 ekin = 2.18718096740387 | erot = 2.94885460916796 | epot = -22.9339615836862 | etot = -17.7979260071144 +400000 ekin = 2.02986711702253 | erot = 2.79335389114514 | epot = -22.7999911481214 | etot = -17.9767701399537 +401000 ekin = 2.12943002593821 | erot = 1.95333670498374 | epot = -22.6506847557577 | etot = -18.5679180248357 +402000 ekin = 2.09653384460023 | erot = 3.37182364223213 | epot = -22.5083018929595 | etot = -17.0399444061272 +403000 ekin = 1.91406041608229 | erot = 2.60716326830406 | epot = -22.3400149078591 | etot = -17.8187912234727 +404000 ekin = 2.33258910278356 | erot = 2.52575465492692 | epot = -22.2799015434005 | etot = -17.42155778569 +405000 ekin = 2.07722587530828 | erot = 1.9700711284491 | epot = -22.3442392781555 | etot = -18.2969422743981 +406000 ekin = 1.91986631950855 | erot = 3.09525612993979 | epot = -22.3202936493272 | etot = -17.3051711998788 +407000 ekin = 1.83417242836675 | erot = 1.96885061085236 | epot = -22.1061768676593 | etot = -18.3031538284402 +408000 ekin = 1.8959648103069 | erot = 2.24751690318288 | epot = -21.9373697741376 | etot = -17.7938880606478 +409000 ekin = 2.35662230231662 | erot = 3.03764619416615 | epot = -21.8403112361677 | etot = -16.4460427396849 +410000 ekin = 2.55854078916318 | erot = 2.28296787279708 | epot = -21.9229577330447 | etot = -17.0814490710845 +411000 ekin = 2.32914307951315 | erot = 2.41718259059796 | epot = -21.9977933855038 | etot = -17.2514677153927 +412000 ekin = 2.32878865863108 | erot = 1.85168406035299 | epot = -22.0083028183958 | etot = -17.8278300994117 +413000 ekin = 2.08801912384576 | erot = 2.17881551588452 | epot = -22.1472711827344 | etot = -17.8804365430041 +414000 ekin = 1.93416057058939 | erot = 2.57314254809598 | epot = -22.250888225878 | etot = -17.7435851071927 +415000 ekin = 1.91730233826878 | erot = 1.59625310879451 | epot = -22.2145248326883 | etot = -18.700969385625 +416000 ekin = 1.23256581752824 | erot = 1.65848057943826 | epot = -22.2008809880075 | etot = -19.309834591041 +417000 ekin = 1.8833637902476 | erot = 3.60944083850596 | epot = -22.2838040442726 | etot = -16.790999415519 +418000 ekin = 1.81944203216227 | erot = 2.86248189977474 | epot = -22.3442100753131 | etot = -17.6622861433761 +419000 ekin = 2.24909116337938 | erot = 3.43831702416951 | epot = -22.3327405311963 | etot = -16.6453323436474 +420000 ekin = 2.02711847915344 | erot = 1.54307827771953 | epot = -22.3592576584407 | etot = -18.7890609015677 +421000 ekin = 2.01034118267818 | erot = 2.00834957120094 | epot = -22.3098962168931 | etot = -18.291205463014 +422000 ekin = 2.17092071416001 | erot = 1.55078314064336 | epot = -22.2679073250137 | etot = -18.5462034702103 +423000 ekin = 2.43031728212174 | erot = 3.28663191221788 | epot = -22.134956257713 | etot = -16.4180070633733 +424000 ekin = 2.67350792345375 | erot = 3.06474397748302 | epot = -22.0421517269669 | etot = -16.3038998260302 +425000 ekin = 1.69277103763271 | erot = 1.49682898482332 | epot = -21.9915238141626 | etot = -18.8019237917065 +426000 ekin = 2.52989125919481 | erot = 2.99555928478538 | epot = -21.9119607351725 | etot = -16.3865101911924 +427000 ekin = 2.49606647320027 | erot = 1.81115570463988 | epot = -21.8243435652427 | etot = -17.5171213874026 +428000 ekin = 3.03405080627082 | erot = 1.74584746507283 | epot = -21.832645360255 | etot = -17.0527470889113 +429000 ekin = 2.72690318162658 | erot = 1.75468169781882 | epot = -21.8434476004869 | etot = -17.3618627210415 +430000 ekin = 2.28401093886338 | erot = 1.66952658628388 | epot = -21.8012082135625 | etot = -17.8476706884153 +431000 ekin = 2.73699688447449 | erot = 2.03198325727908 | epot = -21.8483015528931 | etot = -17.0793214111395 +432000 ekin = 2.65415627698 | erot = 2.50495020791192 | epot = -21.8327632420163 | etot = -16.6736567571244 +433000 ekin = 3.07175011817143 | erot = 2.09896600349601 | epot = -21.8337832095329 | etot = -16.6630670878654 +434000 ekin = 2.85563632784357 | erot = 3.44848352361286 | epot = -21.9587862102271 | etot = -15.6546663587707 +435000 ekin = 3.10331042141427 | erot = 3.1821000035273 | epot = -21.9572545261795 | etot = -15.6718441012379 +436000 ekin = 2.73653899996179 | erot = 2.65726125275491 | epot = -21.9271846993047 | etot = -16.533384446588 +437000 ekin = 2.09306641928087 | erot = 2.35180224655862 | epot = -21.8728891446739 | etot = -17.4280204788344 +438000 ekin = 2.57106586673762 | erot = 2.7722616241112 | epot = -21.8883832421277 | etot = -16.5450557512789 +439000 ekin = 1.98454555278579 | erot = 2.13340794733432 | epot = -21.9124245897726 | etot = -17.7944710896525 +440000 ekin = 1.85037609677688 | erot = 2.69296107718146 | epot = -21.9624372335311 | etot = -17.4191000595728 +441000 ekin = 2.60087878720469 | erot = 1.90643053037545 | epot = -22.0838307209854 | etot = -17.5765214034053 +442000 ekin = 2.26160045673175 | erot = 2.05759538717391 | epot = -22.1517543327443 | etot = -17.8325584888386 +443000 ekin = 2.31567879727179 | erot = 3.65374529317548 | epot = -22.1466024865142 | etot = -16.1771783960669 +444000 ekin = 2.52883369549967 | erot = 2.67547942007927 | epot = -22.2057326678342 | etot = -17.0014195522553 +445000 ekin = 2.59068497121446 | erot = 2.56619580979272 | epot = -22.1256737816754 | etot = -16.9687930006683 +446000 ekin = 3.05728123187195 | erot = 3.54586914849701 | epot = -22.1656577043271 | etot = -15.5625073239581 +447000 ekin = 2.91600150213046 | erot = 3.25394705900575 | epot = -22.2779178965248 | etot = -16.1079693353886 +448000 ekin = 3.21457451868181 | erot = 2.49557536441654 | epot = -22.4003467829305 | etot = -16.6901968998321 +449000 ekin = 2.68056299261133 | erot = 2.27209308004748 | epot = -22.5184412144806 | etot = -17.5657851418218 +450000 ekin = 3.24692053642538 | erot = 2.42905752026705 | epot = -22.5047022377709 | etot = -16.8287241810784 +451000 ekin = 3.3660632724906 | erot = 1.66874198443969 | epot = -22.4162555920083 | etot = -17.381450335078 +452000 ekin = 3.16393463975665 | erot = 2.29763952685591 | epot = -22.2888084600901 | etot = -16.8272342934775 +453000 ekin = 3.40785812027535 | erot = 2.90368262711258 | epot = -22.222723338486 | etot = -15.9111825910981 +454000 ekin = 2.5923150039965 | erot = 2.02545567294211 | epot = -22.1574896542671 | etot = -17.5397189773285 +455000 ekin = 2.33396568770193 | erot = 2.05945843630811 | epot = -22.1920586683104 | etot = -17.7986345443004 +456000 ekin = 2.50116658573137 | erot = 2.32461780437527 | epot = -22.0982413880905 | etot = -17.2724569979839 +457000 ekin = 2.96584542660287 | erot = 2.65411353039616 | epot = -21.9120439541009 | etot = -16.2920849971019 +458000 ekin = 3.15054427394193 | erot = 2.01515311499359 | epot = -21.900971078564 | etot = -16.7352736896285 +459000 ekin = 3.66982303524245 | erot = 1.87413065921987 | epot = -21.9609118662354 | etot = -16.4169581717731 +460000 ekin = 3.44702567186947 | erot = 1.95097672910687 | epot = -21.9436178390154 | etot = -16.5456154380391 +461000 ekin = 3.93801766617714 | erot = 2.47475158282633 | epot = -21.9106253879336 | etot = -15.4978561389302 +462000 ekin = 4.48431913728138 | erot = 2.24932888382487 | epot = -21.8899784922019 | etot = -15.1563304710957 +463000 ekin = 3.43108823725508 | erot = 2.38542436174892 | epot = -21.8827812519748 | etot = -16.0662686529708 +464000 ekin = 3.55940268613676 | erot = 2.27153564589214 | epot = -21.8334132464783 | etot = -16.0024749144494 +465000 ekin = 2.98768706079616 | erot = 2.02181414820934 | epot = -21.9065039426214 | etot = -16.8970027336159 +466000 ekin = 3.00701561843056 | erot = 2.46181697011523 | epot = -22.0744311562264 | etot = -16.6055985676806 +467000 ekin = 1.95086191912809 | erot = 2.62774862130298 | epot = -22.2027984073968 | etot = -17.6241878669657 +468000 ekin = 2.27994979422205 | erot = 1.9611775133922 | epot = -22.2978686950805 | etot = -18.0567413874662 +469000 ekin = 1.96567020628958 | erot = 2.25232420457743 | epot = -22.366961770046 | etot = -18.148967359179 +470000 ekin = 1.61360751508873 | erot = 2.01809021069017 | epot = -22.3406692103536 | etot = -18.7089714845747 +471000 ekin = 2.59169463513242 | erot = 1.90902441104881 | epot = -22.3274136863328 | etot = -17.8266946401516 +472000 ekin = 2.85854411370058 | erot = 3.12732830741687 | epot = -22.3628706717257 | etot = -16.3769982506083 +473000 ekin = 2.13389910776597 | erot = 2.39200651723918 | epot = -22.4213615898221 | etot = -17.895455964817 +474000 ekin = 2.57345177038773 | erot = 1.74252743117801 | epot = -22.4396043813336 | etot = -18.1236251797679 +475000 ekin = 2.22551251432714 | erot = 2.16397226930983 | epot = -22.4107677877348 | etot = -18.0212830040978 +476000 ekin = 2.08530044990174 | erot = 3.41680868526944 | epot = -22.4101535326421 | etot = -16.9080443974709 +477000 ekin = 2.81447560760417 | erot = 2.28102286364868 | epot = -22.4170635474749 | etot = -17.321565076222 +478000 ekin = 1.74036487636199 | erot = 1.79028133747387 | epot = -22.3949637376731 | etot = -18.8643175238373 +479000 ekin = 1.73491639241808 | erot = 2.06799192013264 | epot = -22.4579865514534 | etot = -18.6550782389027 +480000 ekin = 1.79583610232455 | erot = 2.20278805333579 | epot = -22.5275875427808 | etot = -18.5289633871204 +481000 ekin = 2.45444155582399 | erot = 2.50673576350621 | epot = -22.4848758538718 | etot = -17.5236985345416 +482000 ekin = 2.61782054159791 | erot = 2.10640001167515 | epot = -22.4517657671001 | etot = -17.727545213827 +483000 ekin = 2.79714546373733 | erot = 2.23111389235686 | epot = -22.4768325433258 | etot = -17.4485731872316 +484000 ekin = 2.89786759167853 | erot = 2.81628283658811 | epot = -22.5022912664832 | etot = -16.7881408382166 +485000 ekin = 2.53400448560865 | erot = 1.96090155358631 | epot = -22.5124851542436 | etot = -18.0175791150487 +486000 ekin = 2.1257262045845 | erot = 2.34634966672938 | epot = -22.4382504195006 | etot = -17.9661745481868 +487000 ekin = 2.3396736461333 | erot = 2.82280177799402 | epot = -22.3758063866081 | etot = -17.2133309624807 +488000 ekin = 3.06089956292708 | erot = 2.92598242914789 | epot = -22.5265026659465 | etot = -16.5396206738715 +489000 ekin = 2.6766634575187 | erot = 2.75502393982793 | epot = -22.5810479396263 | etot = -17.1493605422797 +490000 ekin = 2.59665808560316 | erot = 1.99648932314582 | epot = -22.5225357642682 | etot = -17.9293883555192 +491000 ekin = 3.07325214037305 | erot = 2.41946487763413 | epot = -22.4306008042898 | etot = -16.9378837862826 +492000 ekin = 2.66801221411769 | erot = 1.95618974993039 | epot = -22.3907048332488 | etot = -17.7665028692007 +493000 ekin = 2.16004038296093 | erot = 3.243377430246 | epot = -22.4371785915655 | etot = -17.0337607783585 +494000 ekin = 2.98723844923922 | erot = 3.0604417204699 | epot = -22.4868614546034 | etot = -16.4391812848943 +495000 ekin = 2.12453577367877 | erot = 2.07000824185141 | epot = -22.431922213572 | etot = -18.2373781980418 +496000 ekin = 2.06322848534113 | erot = 2.86349338815317 | epot = -22.4268742211393 | etot = -17.500152347645 +497000 ekin = 1.96366196728072 | erot = 2.44744533149806 | epot = -22.4272069663545 | etot = -18.0160996675757 +498000 ekin = 2.10317513819014 | erot = 2.91029205094064 | epot = -22.4328248353156 | etot = -17.4193576461848 +499000 ekin = 1.95860387499178 | erot = 3.17058228218848 | epot = -22.4962560068167 | etot = -17.3670698496364 +500000 ekin = 1.57403503867484 | erot = 3.37532566453301 | epot = -22.5278162397049 | etot = -17.578455536497 +501000 ekin = 2.06729663461245 | erot = 2.65047620192134 | epot = -22.5377838181563 | etot = -17.8200109816225 +502000 ekin = 2.37275150437504 | erot = 2.65846783256475 | epot = -22.5634908681387 | etot = -17.5322715311989 +503000 ekin = 2.31903558675416 | erot = 2.10326824929835 | epot = -22.5045215331007 | etot = -18.0822176970481 +504000 ekin = 1.85468032118086 | erot = 3.31631487537372 | epot = -22.4911934912087 | etot = -17.3201982946541 +505000 ekin = 2.41172169268511 | erot = 2.78992765090972 | epot = -22.5079295121412 | etot = -17.3062801685464 +506000 ekin = 2.61978080800629 | erot = 1.84150463609691 | epot = -22.6237133075612 | etot = -18.162427863458 +507000 ekin = 2.55132526646341 | erot = 1.44222602326879 | epot = -22.6888416370165 | etot = -18.6952903472843 +508000 ekin = 2.12159574736296 | erot = 1.75656344197358 | epot = -22.7056004251567 | etot = -18.8274412358202 +509000 ekin = 2.60970860540297 | erot = 2.84314263795734 | epot = -22.8142422741679 | etot = -17.3613910308075 +510000 ekin = 3.03572073549788 | erot = 2.4275057346169 | epot = -22.8768943091775 | etot = -17.4136678390627 +511000 ekin = 3.00416382852833 | erot = 1.78011090703155 | epot = -22.8478526569758 | etot = -18.0635779214159 +512000 ekin = 2.10682399213906 | erot = 3.05550731902014 | epot = -22.7588116464773 | etot = -17.5964803353181 +513000 ekin = 2.32933635554329 | erot = 2.25628981961493 | epot = -22.720529362655 | etot = -18.1349031874968 +514000 ekin = 2.71854598019617 | erot = 2.46364559360554 | epot = -22.6688818166087 | etot = -17.486690242807 +515000 ekin = 2.65488268107421 | erot = 2.83030567907688 | epot = -22.6101292776202 | etot = -17.1249409174691 +516000 ekin = 1.74339467321677 | erot = 2.21271664366043 | epot = -22.5841077711934 | etot = -18.6279964543162 +517000 ekin = 2.00850287305067 | erot = 2.72133899869528 | epot = -22.6291205073596 | etot = -17.8992786356137 +518000 ekin = 2.95425972909579 | erot = 2.47169812924449 | epot = -22.7527146602805 | etot = -17.3267568019403 +519000 ekin = 1.96287126442916 | erot = 2.21001444779857 | epot = -22.8740157150863 | etot = -18.7011300028586 +520000 ekin = 2.02648343516365 | erot = 2.29293100465254 | epot = -22.9792854952777 | etot = -18.6598710554615 +521000 ekin = 2.20245892008352 | erot = 2.14640230535646 | epot = -23.0601653423099 | etot = -18.7113041168699 +522000 ekin = 1.97610184813515 | erot = 2.85191760369084 | epot = -23.0472585424535 | etot = -18.2192390906276 +523000 ekin = 2.45243169575979 | erot = 2.75899914339907 | epot = -23.0745109591804 | etot = -17.8630801200215 +524000 ekin = 2.87780067393583 | erot = 1.59085728195103 | epot = -23.151032628378 | etot = -18.6823746724911 +525000 ekin = 2.59830149315491 | erot = 2.32142725511766 | epot = -23.1839726070304 | etot = -18.2642438587578 +526000 ekin = 1.86067781249201 | erot = 2.12651304991029 | epot = -23.1307062807451 | etot = -19.1435154183428 +527000 ekin = 1.69559839228976 | erot = 3.11643697756688 | epot = -23.0908980256584 | etot = -18.2788626558018 +528000 ekin = 2.12520606790048 | erot = 2.27214734078637 | epot = -23.1510502524801 | etot = -18.7536968437933 +529000 ekin = 2.7135198642861 | erot = 1.57709371648422 | epot = -23.1102034202076 | etot = -18.8195898394372 +530000 ekin = 2.63669371833974 | erot = 2.59782089733578 | epot = -23.0434696325395 | etot = -17.808955016864 +531000 ekin = 2.44871080557008 | erot = 2.31281564708315 | epot = -22.9972871080737 | etot = -18.2357606554205 +532000 ekin = 2.51808700758871 | erot = 1.70800913157601 | epot = -22.96575817528 | etot = -18.7396620361152 +533000 ekin = 1.82006967585199 | erot = 2.40334445388746 | epot = -22.9671890850826 | etot = -18.7437749553432 +534000 ekin = 2.02600254978229 | erot = 2.07071066418899 | epot = -23.0268810374288 | etot = -18.9301678234575 +535000 ekin = 1.99474240577109 | erot = 2.14846861282456 | epot = -23.0480847165942 | etot = -18.9048736979986 +536000 ekin = 2.65751325092158 | erot = 2.45866599835065 | epot = -23.0897152690906 | etot = -17.9735360198184 +537000 ekin = 2.20326925162465 | erot = 2.49307756435114 | epot = -23.0506212200545 | etot = -18.3542744040787 +538000 ekin = 1.78389980919351 | erot = 3.02856185361062 | epot = -23.0274790314981 | etot = -18.2150173686939 +539000 ekin = 2.61763341259796 | erot = 1.38094803513109 | epot = -22.9977450177909 | etot = -18.9991635700619 +540000 ekin = 2.67957874774678 | erot = 1.7134661425989 | epot = -22.9686524999691 | etot = -18.5756076096235 +541000 ekin = 1.87790343840845 | erot = 1.85801674885334 | epot = -22.8618061331409 | etot = -19.1258859458791 +542000 ekin = 1.39996176647581 | erot = 2.29330175709717 | epot = -22.7642815685404 | etot = -19.0710180449674 +543000 ekin = 2.21290636225793 | erot = 2.32805378979462 | epot = -22.7609243557375 | etot = -18.2199642036849 +544000 ekin = 2.4776843686593 | erot = 2.034347131927 | epot = -22.7565973772976 | etot = -18.2445658767113 +545000 ekin = 2.76122689544334 | erot = 2.30916121650955 | epot = -22.7797045597434 | etot = -17.7093164477905 +546000 ekin = 2.77841655252755 | erot = 2.00443621628192 | epot = -22.7885481883225 | etot = -18.005695419513 +547000 ekin = 2.28697796223545 | erot = 1.91813740641437 | epot = -22.8239930428633 | etot = -18.6188776742135 +548000 ekin = 2.2139717227786 | erot = 2.11376491854211 | epot = -22.753091005331 | etot = -18.4253543640103 +549000 ekin = 2.56612119706878 | erot = 2.5593728198008 | epot = -22.6694672026171 | etot = -17.5439731857476 +550000 ekin = 3.16015786702816 | erot = 2.95829498603036 | epot = -22.6292839528007 | etot = -16.5108310997422 +551000 ekin = 2.89386785356126 | erot = 2.78161161932756 | epot = -22.5517270083501 | etot = -16.8762475354613 +552000 ekin = 2.66178510892656 | erot = 2.79626734811348 | epot = -22.5669538296515 | etot = -17.1089013726114 +553000 ekin = 2.63707017784721 | erot = 2.37709701290032 | epot = -22.6215796353745 | etot = -17.607412444627 +554000 ekin = 2.91840876287534 | erot = 2.42873172479478 | epot = -22.6374709349299 | etot = -17.2903304472598 +555000 ekin = 2.60050861426504 | erot = 2.15804259723838 | epot = -22.6722874638653 | etot = -17.9137362523618 +556000 ekin = 2.19117731832188 | erot = 2.1466382643057 | epot = -22.6442905758484 | etot = -18.3064749932209 +557000 ekin = 2.53277246102178 | erot = 2.54922134167201 | epot = -22.6341522808927 | etot = -17.5521584781989 +558000 ekin = 2.26816398694124 | erot = 2.27982053097132 | epot = -22.5987562156752 | etot = -18.0507716977627 +559000 ekin = 2.80887292189896 | erot = 2.08419865011794 | epot = -22.5614294360908 | etot = -17.6683578640739 +560000 ekin = 2.8313356185743 | erot = 2.26043621309775 | epot = -22.4894688188321 | etot = -17.3976969871601 +561000 ekin = 2.65447371763496 | erot = 2.83050742935805 | epot = -22.4339165622459 | etot = -16.9489354152528 +562000 ekin = 2.41523131556724 | erot = 2.77537860163092 | epot = -22.3904486377827 | etot = -17.1998387205846 +563000 ekin = 2.60397161380166 | erot = 3.35410829300063 | epot = -22.3170978470379 | etot = -16.3590179402356 +564000 ekin = 2.285442711431 | erot = 1.87907597828467 | epot = -22.2550522580267 | etot = -18.090533568311 +565000 ekin = 2.78555405423969 | erot = 2.30218137372088 | epot = -22.3144085772415 | etot = -17.2266731492809 +566000 ekin = 1.86345742196234 | erot = 2.70347282379419 | epot = -22.3638986906459 | etot = -17.7969684448894 +567000 ekin = 1.58619297489676 | erot = 2.65787528295024 | epot = -22.4045438437216 | etot = -18.1604755858746 +568000 ekin = 1.71349575301969 | erot = 2.4975262158415 | epot = -22.4790275700497 | etot = -18.2680056011885 +569000 ekin = 2.19159796869119 | erot = 2.77947803860892 | epot = -22.593289871404 | etot = -17.6222138641039 +570000 ekin = 2.19276081520617 | erot = 2.04097715516623 | epot = -22.6188150393487 | etot = -18.3850770689763 +571000 ekin = 2.64203515377585 | erot = 2.22827121003347 | epot = -22.5368205955545 | etot = -17.6665142317452 +572000 ekin = 2.52523189988102 | erot = 2.13992767335879 | epot = -22.5195860486434 | etot = -17.8544264754036 +573000 ekin = 1.61733982436501 | erot = 2.76155023996721 | epot = -22.4140356019721 | etot = -18.0351455376399 +574000 ekin = 1.77859011162475 | erot = 1.85138768037366 | epot = -22.300207546922 | etot = -18.6702297549236 +575000 ekin = 2.32876054083462 | erot = 2.13218485735582 | epot = -22.2380387124753 | etot = -17.7770933142849 +576000 ekin = 2.37945541429854 | erot = 2.4595486270147 | epot = -22.1431422856584 | etot = -17.3041382443451 +577000 ekin = 2.48343757383641 | erot = 2.39154598486675 | epot = -22.0729898017465 | etot = -17.1980062430433 +578000 ekin = 2.66478771488927 | erot = 1.88626646437344 | epot = -22.0899391090881 | etot = -17.5388849298254 +579000 ekin = 2.43744883734979 | erot = 2.07352283560153 | epot = -22.1322664530081 | etot = -17.6212947800568 +580000 ekin = 2.4607051674713 | erot = 2.41477910594844 | epot = -22.1219280891544 | etot = -17.2464438157347 +581000 ekin = 2.84506402768101 | erot = 2.56544367688342 | epot = -22.105098942104 | etot = -16.6945912375396 +582000 ekin = 2.53051636720272 | erot = 1.62799813196284 | epot = -22.0467929164202 | etot = -17.8882784172547 +583000 ekin = 2.50162706192157 | erot = 2.03705982450574 | epot = -21.9439006802354 | etot = -17.4052137938081 +584000 ekin = 2.27254351318831 | erot = 3.21950885791793 | epot = -21.878359416377 | etot = -16.3863070452708 +585000 ekin = 2.82194646168647 | erot = 2.38936834955536 | epot = -21.8782123140016 | etot = -16.6668975027598 +586000 ekin = 2.39164460243184 | erot = 1.76083876907744 | epot = -21.8357624832721 | etot = -17.6832791117628 +587000 ekin = 2.07530793708631 | erot = 2.40167689302302 | epot = -21.8462286290537 | etot = -17.3692437989443 +588000 ekin = 2.03308173706151 | erot = 2.13507713359549 | epot = -21.9142685180376 | etot = -17.7461096473806 +589000 ekin = 2.07702952430299 | erot = 2.03677554860696 | epot = -21.8061636045798 | etot = -17.6923585316698 +590000 ekin = 1.7552521120078 | erot = 2.66113827086544 | epot = -21.799249167364 | etot = -17.3828587844908 +591000 ekin = 2.33844041514999 | erot = 2.77488565021593 | epot = -21.9462042654289 | etot = -16.832878200063 +592000 ekin = 2.44540181291362 | erot = 1.990866105422 | epot = -22.0717611984472 | etot = -17.6354932801115 +593000 ekin = 2.09314828313083 | erot = 2.6558905532073 | epot = -22.0987689241599 | etot = -17.3497300878218 +594000 ekin = 3.04790080936209 | erot = 3.251015456375 | epot = -22.1245141987117 | etot = -15.8255979329746 +595000 ekin = 2.28384996059843 | erot = 2.69152541073404 | epot = -22.2178267210767 | etot = -17.2424513497443 +596000 ekin = 1.74158984508947 | erot = 2.34455641419742 | epot = -22.2956545883934 | etot = -18.2095083291065 +597000 ekin = 1.93584016974518 | erot = 2.19072577543839 | epot = -22.2303613778865 | etot = -18.1037954327029 +598000 ekin = 1.72548619480258 | erot = 2.58877399301209 | epot = -22.1701569294154 | etot = -17.8558967416007 +599000 ekin = 1.44766883199674 | erot = 2.27036076796694 | epot = -22.191628234153 | etot = -18.4735986341893 +600000 ekin = 2.20078125111284 | erot = 2.2119001753534 | epot = -22.2411708056722 | etot = -17.828489379206 +601000 ekin = 2.29674350780984 | erot = 3.6648357645382 | epot = -22.2633960385647 | etot = -16.3018167662167 +602000 ekin = 2.42171017315484 | erot = 2.52692571583292 | epot = -22.2734774661838 | etot = -17.324841577196 +603000 ekin = 2.26912532889657 | erot = 2.57680193455338 | epot = -22.2467633630845 | etot = -17.4008360996346 +604000 ekin = 2.38159615099212 | erot = 2.76774906320581 | epot = -22.2834554667623 | etot = -17.1341102525644 +605000 ekin = 1.71089025441267 | erot = 3.03864413352438 | epot = -22.3346029904659 | etot = -17.5850686025289 +606000 ekin = 1.6828094146787 | erot = 1.82721354689372 | epot = -22.3336842244102 | etot = -18.8236612628377 +607000 ekin = 2.4077279192684 | erot = 1.99792067727696 | epot = -22.3620338460509 | etot = -17.9563852495056 +608000 ekin = 2.86845940717102 | erot = 3.26098631968018 | epot = -22.3887415841319 | etot = -16.2592958572807 +609000 ekin = 2.47707016808575 | erot = 2.58367074386716 | epot = -22.4589056419278 | etot = -17.3981647299749 +610000 ekin = 2.03489168138026 | erot = 3.13837434565061 | epot = -22.4476363046525 | etot = -17.2743702776217 +611000 ekin = 2.63542302473411 | erot = 3.0521826829637 | epot = -22.4544675962877 | etot = -16.7668618885899 +612000 ekin = 2.15402589845585 | erot = 2.61517354170316 | epot = -22.4990048840778 | etot = -17.7298054439188 +613000 ekin = 2.4438799265176 | erot = 2.05981282155702 | epot = -22.4639501456968 | etot = -17.9602573976222 +614000 ekin = 2.45732142530001 | erot = 2.24821780614975 | epot = -22.5866874182094 | etot = -17.8811481867596 +615000 ekin = 3.15907760492402 | erot = 3.195518008627 | epot = -22.703887000245 | etot = -16.349291386694 +616000 ekin = 2.91983523773754 | erot = 1.98941777417328 | epot = -22.8421763605146 | etot = -17.9329233486038 +617000 ekin = 2.6996626637477 | erot = 2.06426844693447 | epot = -22.9387423557385 | etot = -18.1748112450563 +618000 ekin = 2.59778394355924 | erot = 1.77544999704225 | epot = -22.9513323514912 | etot = -18.5780984108897 +619000 ekin = 2.44110639121505 | erot = 2.99147858221529 | epot = -22.8561527585771 | etot = -17.4235677851468 +620000 ekin = 2.13593931295215 | erot = 1.41516153019891 | epot = -22.8948133778611 | etot = -19.34371253471 +621000 ekin = 2.45649911169419 | erot = 2.45021451491403 | epot = -22.8423623538593 | etot = -17.935648727251 +622000 ekin = 2.40788378151786 | erot = 1.75413255494603 | epot = -22.7972739696998 | etot = -18.6352576332359 +623000 ekin = 2.69655868230013 | erot = 1.35091693122523 | epot = -22.7731776543105 | etot = -18.7257020407852 +624000 ekin = 3.11199724221644 | erot = 2.67604745138144 | epot = -22.7075929650586 | etot = -16.9195482714607 +625000 ekin = 2.9908209491262 | erot = 1.89111546625149 | epot = -22.6227212635861 | etot = -17.7407848482084 +626000 ekin = 2.83325653256361 | erot = 2.94572921965961 | epot = -22.6362885449624 | etot = -16.8573027927392 +627000 ekin = 1.89786712678436 | erot = 1.94510451368324 | epot = -22.6544179895369 | etot = -18.8114463490693 +628000 ekin = 1.67321192339223 | erot = 2.34771379341523 | epot = -22.6253741026129 | etot = -18.6044483858054 +629000 ekin = 2.29222059170678 | erot = 2.62244796631215 | epot = -22.6036219594932 | etot = -17.6889534014742 +630000 ekin = 2.77066038550044 | erot = 2.29399470385002 | epot = -22.6248539000747 | etot = -17.5601988107242 +631000 ekin = 3.43335936254871 | erot = 2.08180096437682 | epot = -22.6093331233342 | etot = -17.0941727964087 +632000 ekin = 1.77904875160625 | erot = 2.45697562994732 | epot = -22.5736405076802 | etot = -18.3376161261266 +633000 ekin = 1.60082785373924 | erot = 2.35981150901758 | epot = -22.5328036381765 | etot = -18.5721642754197 +634000 ekin = 2.35558163982455 | erot = 2.51298927341672 | epot = -22.5238680609264 | etot = -17.6552971476851 +635000 ekin = 2.29913388131225 | erot = 2.41367504356683 | epot = -22.4833727285144 | etot = -17.7705638036353 +636000 ekin = 2.64039210645636 | erot = 2.2409671636764 | epot = -22.4768472321107 | etot = -17.5954879619779 +637000 ekin = 1.79498215673937 | erot = 2.58375100378484 | epot = -22.6433558334546 | etot = -18.2646226729304 +638000 ekin = 1.79624437121273 | erot = 2.95310249145636 | epot = -22.7550433381845 | etot = -18.0056964755154 +639000 ekin = 1.89217185748794 | erot = 2.60401733420548 | epot = -22.7803254267284 | etot = -18.284136235035 +640000 ekin = 2.57618139623313 | erot = 2.93600441983186 | epot = -22.7909194440501 | etot = -17.2787336279852 +641000 ekin = 2.14981902956168 | erot = 1.75368964344399 | epot = -22.7898605831103 | etot = -18.8863519101046 +642000 ekin = 2.84904804658349 | erot = 2.72019598785951 | epot = -22.7921348982949 | etot = -17.2228908638519 +643000 ekin = 3.78932481718063 | erot = 2.79567172888684 | epot = -22.7306796598247 | etot = -16.1456831137573 +644000 ekin = 3.03423859470476 | erot = 2.35347454959912 | epot = -22.6645523228633 | etot = -17.2768391785594 +645000 ekin = 2.85443761680432 | erot = 2.25141322971676 | epot = -22.6282210481712 | etot = -17.5223702016501 +646000 ekin = 2.41532354338553 | erot = 2.74282566778147 | epot = -22.4688663297591 | etot = -17.3107171185921 +647000 ekin = 2.63656229564199 | erot = 3.03427595697899 | epot = -22.3715738690789 | etot = -16.7007356164579 +648000 ekin = 3.00180634195409 | erot = 3.95299690840694 | epot = -22.3815574853951 | etot = -15.4267542350341 +649000 ekin = 2.95883949187355 | erot = 2.37038350702874 | epot = -22.3339521103876 | etot = -17.0047291114854 +650000 ekin = 2.28458522760273 | erot = 1.66766594901479 | epot = -22.0639835491128 | etot = -18.1117323724952 +651000 ekin = 2.27880171241832 | erot = 1.51482143982365 | epot = -21.9114768169229 | etot = -18.1178536646809 +652000 ekin = 2.35620596352524 | erot = 2.54413471565806 | epot = -21.8184060733692 | etot = -16.9180653941859 +653000 ekin = 2.37225368911564 | erot = 2.03267798494792 | epot = -21.8967522024328 | etot = -17.4918205283692 +654000 ekin = 1.80184294649746 | erot = 2.79949295967437 | epot = -21.9040698400927 | etot = -17.3027339339209 +655000 ekin = 2.0755647519178 | erot = 2.61373183541685 | epot = -21.997968894346 | etot = -17.3086723070113 +656000 ekin = 2.10708202721326 | erot = 2.39869586033747 | epot = -22.2408311823306 | etot = -17.7350532947798 +657000 ekin = 2.05369959651003 | erot = 2.97801805533536 | epot = -22.4944235460508 | etot = -17.4627058942054 +658000 ekin = 2.0683745698814 | erot = 2.79171774228355 | epot = -22.6371861700305 | etot = -17.7770938578656 +659000 ekin = 2.7672409209232 | erot = 1.69715268909701 | epot = -22.6889578715266 | etot = -18.2245642615064 +660000 ekin = 3.09875401953391 | erot = 1.71963725964637 | epot = -22.8028790648604 | etot = -17.9844877856802 +661000 ekin = 2.78432313750576 | erot = 3.32748889685188 | epot = -22.8791903842709 | etot = -16.7673783499133 +662000 ekin = 2.23163730192449 | erot = 2.31358643348693 | epot = -22.7983503661295 | etot = -18.2531266307181 +663000 ekin = 2.13344099886498 | erot = 4.05526513653862 | epot = -22.7664862313834 | etot = -16.5777800959798 +664000 ekin = 2.06273136180417 | erot = 4.12153965251696 | epot = -22.6258064140802 | etot = -16.4415353997591 +665000 ekin = 2.82573628387529 | erot = 3.20237399610407 | epot = -22.45990678002 | etot = -16.4317965000406 +666000 ekin = 2.27891312270496 | erot = 2.66783553022735 | epot = -22.3763416775761 | etot = -17.4295930246438 +667000 ekin = 2.32733122582454 | erot = 3.14966203231248 | epot = -22.3336808355652 | etot = -16.8566875774282 +668000 ekin = 1.96566988058078 | erot = 2.51497507281459 | epot = -22.2942685692987 | etot = -17.8136236159033 +669000 ekin = 2.10308513444694 | erot = 2.08547083223717 | epot = -22.3633742132921 | etot = -18.174818246608 +670000 ekin = 1.90076708582326 | erot = 3.19071251415296 | epot = -22.3536827645636 | etot = -17.2622031645873 +671000 ekin = 2.50957082298948 | erot = 2.70616221786933 | epot = -22.4228662463158 | etot = -17.2071332054569 +672000 ekin = 2.50238457475637 | erot = 2.43272974534312 | epot = -22.501514503511 | etot = -17.5664001834115 +673000 ekin = 2.82966095309079 | erot = 2.02417832585931 | epot = -22.5363913201974 | etot = -17.6825520412473 +674000 ekin = 2.90048296422713 | erot = 3.52278756100204 | epot = -22.517792507183 | etot = -16.0945219819538 +675000 ekin = 2.78078244464935 | erot = 2.45641207470718 | epot = -22.6221039061516 | etot = -17.3849093867951 +676000 ekin = 2.23592464134774 | erot = 2.67427944005257 | epot = -22.5800304984228 | etot = -17.6698264170225 +677000 ekin = 2.09004511172448 | erot = 2.49107637072804 | epot = -22.5368531696367 | etot = -17.9557316871842 +678000 ekin = 2.29236601099643 | erot = 1.97953529906597 | epot = -22.574943901454 | etot = -18.3030425913916 +679000 ekin = 2.11055227242389 | erot = 2.21536436638727 | epot = -22.6264263327079 | etot = -18.3005096938967 +680000 ekin = 2.38256906943959 | erot = 2.60154358703995 | epot = -22.7131813136293 | etot = -17.7290686571498 +681000 ekin = 2.20688325361193 | erot = 2.22213484581248 | epot = -22.7227571002427 | etot = -18.2937390008183 +682000 ekin = 2.12411397578466 | erot = 1.62224598163351 | epot = -22.6402058339251 | etot = -18.893845876507 +683000 ekin = 1.80866519207465 | erot = 2.18501512142564 | epot = -22.5244363553681 | etot = -18.5307560418678 +684000 ekin = 2.17935023167024 | erot = 2.62190973232274 | epot = -22.4637616783446 | etot = -17.6625017143516 +685000 ekin = 1.64411843877203 | erot = 2.56207644193905 | epot = -22.462448792859 | etot = -18.2562539121479 +686000 ekin = 2.25943934516503 | erot = 2.36279711373624 | epot = -22.3844504346165 | etot = -17.7622139757152 +687000 ekin = 2.96770602621587 | erot = 2.70853625359386 | epot = -22.3963518209368 | etot = -16.7201095411271 +688000 ekin = 2.53448213370344 | erot = 2.45629160375121 | epot = -22.4111884455604 | etot = -17.4204147081058 +689000 ekin = 2.1200130890227 | erot = 3.24808129206146 | epot = -22.3709140810555 | etot = -17.0028196999713 +690000 ekin = 2.21662969075295 | erot = 2.3527978389667 | epot = -22.2061550880703 | etot = -17.6367275583506 +691000 ekin = 2.34491389015404 | erot = 2.71474333556999 | epot = -22.1511344194757 | etot = -17.0914771937516 +692000 ekin = 2.25492579892325 | erot = 2.31309465015824 | epot = -22.0924800447571 | etot = -17.5244595956756 +693000 ekin = 2.88135037485734 | erot = 2.37654571055673 | epot = -22.1454389032359 | etot = -16.8875428178218 +694000 ekin = 2.65294973756743 | erot = 3.48407626966953 | epot = -22.2039997030778 | etot = -16.0669736958408 +695000 ekin = 2.59109127972423 | erot = 2.48118289396541 | epot = -22.199800430326 | etot = -17.1275262566363 +696000 ekin = 2.3549803950979 | erot = 2.59374687741805 | epot = -22.206727494988 | etot = -17.258000222472 +697000 ekin = 2.86367843684533 | erot = 2.41698408754614 | epot = -22.2376726684451 | etot = -16.9570101440537 +698000 ekin = 2.26150074508799 | erot = 2.29861872226379 | epot = -22.3412121685041 | etot = -17.7810927011524 +699000 ekin = 2.24591586137689 | erot = 1.73972861773598 | epot = -22.3803714659104 | etot = -18.3947269867975 +700000 ekin = 2.07561057244293 | erot = 2.63075589233106 | epot = -22.4060306484822 | etot = -17.6996641837082 +701000 ekin = 2.52128175524952 | erot = 2.18691896721313 | epot = -22.3712056420215 | etot = -17.6630049195589 +702000 ekin = 2.64640575826783 | erot = 1.99491720628145 | epot = -22.41768002864 | etot = -17.7763570640907 +703000 ekin = 2.31217491314054 | erot = 3.28870758296593 | epot = -22.3810788165606 | etot = -16.7801963204542 +704000 ekin = 2.05865724697109 | erot = 1.89414927681107 | epot = -22.2901611705518 | etot = -18.3373546467697 +705000 ekin = 1.89519166252994 | erot = 3.14694704451639 | epot = -22.432654686306 | etot = -17.3905159792596 +706000 ekin = 2.13672562357562 | erot = 2.62129468766773 | epot = -22.4976261331817 | etot = -17.7396058219384 +707000 ekin = 1.75121894121105 | erot = 4.19900667599607 | epot = -22.5686401305541 | etot = -16.618414513347 +708000 ekin = 1.63632155746283 | erot = 2.19096348928531 | epot = -22.5092752493221 | etot = -18.6819902025739 +709000 ekin = 1.76753151108337 | erot = 2.19460294997248 | epot = -22.4955875053488 | etot = -18.533453044293 +710000 ekin = 2.63227305943528 | erot = 2.11054057888029 | epot = -22.5067333021026 | etot = -17.763919663787 +711000 ekin = 2.25730989087227 | erot = 1.52226736318665 | epot = -22.4505029399494 | etot = -18.6709256858905 +712000 ekin = 2.94314690284267 | erot = 2.23910955522582 | epot = -22.420610144109 | etot = -17.2383536860405 +713000 ekin = 2.28195865758578 | erot = 2.67121212315701 | epot = -22.373418080544 | etot = -17.4202472998012 +714000 ekin = 2.02445525684152 | erot = 2.95237312215735 | epot = -22.4220145804665 | etot = -17.4451862014676 +715000 ekin = 2.59256955372537 | erot = 3.04030113594771 | epot = -22.5942149064174 | etot = -16.9613442167443 +716000 ekin = 3.26431800089534 | erot = 2.02006454254929 | epot = -22.7174901471977 | etot = -17.4331076037531 +717000 ekin = 2.57507863222247 | erot = 2.80512874059859 | epot = -22.8642499633902 | etot = -17.4840425905691 +718000 ekin = 1.85184351422259 | erot = 2.78345289324112 | epot = -23.0125041090932 | etot = -18.3772077016294 +719000 ekin = 2.15585507126738 | erot = 2.22209218475282 | epot = -22.9618316178654 | etot = -18.5838843618452 +720000 ekin = 1.40370415000485 | erot = 2.69477415550092 | epot = -22.8306155699057 | etot = -18.7321372643999 +721000 ekin = 1.88969294751339 | erot = 2.2986513153238 | epot = -22.7783866673014 | etot = -18.5900424044642 +722000 ekin = 2.12194146630449 | erot = 2.18283281072513 | epot = -22.8175106449188 | etot = -18.5127363678891 +723000 ekin = 1.57346154366607 | erot = 3.16534610424956 | epot = -22.9577398867886 | etot = -18.218932238873 +724000 ekin = 1.57783363495472 | erot = 2.31613924687364 | epot = -23.0174552544552 | etot = -19.1234823726268 +725000 ekin = 2.27353685371136 | erot = 2.51918741483723 | epot = -23.0314017533395 | etot = -18.2386774847909 +726000 ekin = 2.79055756145875 | erot = 2.40516833220148 | epot = -23.0661277714868 | etot = -17.8704018778266 +727000 ekin = 2.47758187500336 | erot = 2.46059586529509 | epot = -23.1226535135296 | etot = -18.1844757732312 +728000 ekin = 1.9379680267696 | erot = 1.98640933648195 | epot = -23.0847961831155 | etot = -19.1604188198639 +729000 ekin = 2.80289934591721 | erot = 1.99076103705882 | epot = -23.0303248057151 | etot = -18.2366644227391 +730000 ekin = 2.73669792190396 | erot = 2.00835489989126 | epot = -22.9342591234466 | etot = -18.1892063016514 +731000 ekin = 2.50212780982746 | erot = 2.03696812995402 | epot = -22.9086783894275 | etot = -18.369582449646 +732000 ekin = 2.99557630695542 | erot = 2.33324279580672 | epot = -23.0327648685938 | etot = -17.7039457658317 +733000 ekin = 2.95048699468238 | erot = 1.96649812619578 | epot = -23.1466880764862 | etot = -18.229702955608 +734000 ekin = 1.70269833631289 | erot = 2.10122004268219 | epot = -23.1037930054481 | etot = -19.299874626453 +735000 ekin = 2.60397238743447 | erot = 2.11664889140747 | epot = -23.0491470220016 | etot = -18.3285257431597 +736000 ekin = 2.86316665263821 | erot = 1.82631759268075 | epot = -23.044654215982 | etot = -18.355169970663 +737000 ekin = 2.48481674187608 | erot = 2.853661110872 | epot = -22.9378412790379 | etot = -17.5993634262899 +738000 ekin = 1.86069634842142 | erot = 2.16512899354375 | epot = -22.8124639780455 | etot = -18.7866386360803 +739000 ekin = 2.70770928613539 | erot = 1.70299388884829 | epot = -22.7041337489247 | etot = -18.2934305739411 +740000 ekin = 2.57258080272405 | erot = 1.7265717159363 | epot = -22.6890374756456 | etot = -18.3898849569852 +741000 ekin = 2.23972358101557 | erot = 2.80099485062277 | epot = -22.7534910855458 | etot = -17.7127726539075 +742000 ekin = 2.70910898591695 | erot = 2.22456621724362 | epot = -22.8385111646988 | etot = -17.9048359615382 +743000 ekin = 2.69810936548959 | erot = 1.66225032424063 | epot = -23.0997760781071 | etot = -18.7394163883769 +744000 ekin = 2.26976504715225 | erot = 2.34549015247371 | epot = -23.3178988933539 | etot = -18.702643693728 +745000 ekin = 2.38718260346487 | erot = 2.28098655231253 | epot = -23.5430706802057 | etot = -18.8749015244283 +746000 ekin = 2.21599472374284 | erot = 3.25453662765356 | epot = -23.7198525266033 | etot = -18.2493211752069 +747000 ekin = 2.10021391702684 | erot = 2.78968451317909 | epot = -23.7725716321994 | etot = -18.8826732019935 +748000 ekin = 1.63622581657993 | erot = 2.40965084238595 | epot = -23.7916703689148 | etot = -19.7457937099489 +749000 ekin = 2.06641502958288 | erot = 2.54449389662675 | epot = -23.8068801909182 | etot = -19.1959712647085 +750000 ekin = 2.7715417186818 | erot = 3.34877489294933 | epot = -23.8502811094506 | etot = -17.7299644978195 +751000 ekin = 2.23646520983288 | erot = 2.39095071675083 | epot = -23.8615751959593 | etot = -19.2341592693756 +752000 ekin = 2.35886522675391 | erot = 2.53573423379884 | epot = -23.8217378536249 | etot = -18.9271383930721 +753000 ekin = 1.86239280496614 | erot = 1.6631958892358 | epot = -23.7976679790304 | etot = -20.2720792848285 +754000 ekin = 1.95453530331479 | erot = 2.52405240148858 | epot = -23.7691451982558 | etot = -19.2905574934524 +755000 ekin = 1.86010125945353 | erot = 2.27515865420429 | epot = -23.6993457654941 | etot = -19.5640858518363 +756000 ekin = 2.52116816012133 | erot = 3.3834570322902 | epot = -23.6684618093873 | etot = -17.7638366169757 +757000 ekin = 2.11900730524999 | erot = 2.91709985189675 | epot = -23.6324340665123 | etot = -18.5963269093655 +758000 ekin = 3.14558456840233 | erot = 1.83054071467355 | epot = -23.5706370821809 | etot = -18.594511799105 +759000 ekin = 3.5996904317114 | erot = 2.29133007913247 | epot = -23.5063829747507 | etot = -17.6153624639068 +760000 ekin = 3.29787692132438 | erot = 2.36751820693505 | epot = -23.4373270904155 | etot = -17.7719319621561 +761000 ekin = 3.14455859983419 | erot = 2.22525331952385 | epot = -23.3176845368323 | etot = -17.9478726174743 +762000 ekin = 2.62349090291798 | erot = 1.81718100852079 | epot = -23.2469190223154 | etot = -18.8062471108766 +763000 ekin = 2.60969817864844 | erot = 2.68937318067635 | epot = -23.1800616390791 | etot = -17.8809902797543 +764000 ekin = 2.07745121193631 | erot = 2.70477480255038 | epot = -23.1844527839818 | etot = -18.4022267694951 +765000 ekin = 2.61043750454617 | erot = 1.98226624624318 | epot = -23.1796147554098 | etot = -18.5869110046204 +766000 ekin = 3.19207670607455 | erot = 2.31252142766563 | epot = -23.0576013705664 | etot = -17.5530032368263 +767000 ekin = 2.37071346601427 | erot = 2.34542359857577 | epot = -22.8972293108206 | etot = -18.1810922462305 +768000 ekin = 2.2891093185792 | erot = 2.0301068161329 | epot = -22.7891959861983 | etot = -18.4699798514862 +769000 ekin = 2.54607211146303 | erot = 1.82118459666706 | epot = -22.7853909278293 | etot = -18.4181342196992 +770000 ekin = 2.56765673510319 | erot = 2.81557130036956 | epot = -22.8127817348636 | etot = -17.4295536993909 +771000 ekin = 2.3750454696519 | erot = 2.4679304764004 | epot = -22.8483207499422 | etot = -18.0053448038899 +772000 ekin = 2.14052193401607 | erot = 1.92473129666684 | epot = -22.8377377513731 | etot = -18.7724845206902 +773000 ekin = 2.32951306374868 | erot = 2.21465490288543 | epot = -22.8382246107177 | etot = -18.2940566440836 +774000 ekin = 1.85724517202789 | erot = 1.48601609498722 | epot = -22.8001193949396 | etot = -19.4568581279245 +775000 ekin = 2.08143296655054 | erot = 2.0479992241763 | epot = -22.7741604367892 | etot = -18.6447282460623 +776000 ekin = 2.39694071400308 | erot = 1.48263942049468 | epot = -22.9028082389771 | etot = -19.0232281044793 +777000 ekin = 1.73982877032613 | erot = 1.98469122125182 | epot = -23.0359166227987 | etot = -19.3113966312207 +778000 ekin = 1.89445321036092 | erot = 2.4067464503495 | epot = -23.0172315800543 | etot = -18.7160319193438 +779000 ekin = 2.18593097370655 | erot = 2.14104231242222 | epot = -22.8433564632407 | etot = -18.516383177112 +780000 ekin = 1.97578182066176 | erot = 1.45030926273616 | epot = -22.8107316076056 | etot = -19.3846405242077 +781000 ekin = 1.71171243691504 | erot = 1.77274442577625 | epot = -22.8351385414483 | etot = -19.350681678757 +782000 ekin = 2.21090523062842 | erot = 2.33948396654379 | epot = -22.9119971826944 | etot = -18.3616079855221 +783000 ekin = 2.52413794788588 | erot = 1.34437207401133 | epot = -22.9334810211218 | etot = -19.0649709992246 +784000 ekin = 2.80608915535692 | erot = 2.09393473395779 | epot = -22.9648390253405 | etot = -18.0648151360258 +785000 ekin = 2.78808159180825 | erot = 1.81629161287554 | epot = -22.9622909740195 | etot = -18.3579177693357 +786000 ekin = 1.87191716312344 | erot = 2.51362830193691 | epot = -22.917372570323 | etot = -18.5318271052626 +787000 ekin = 2.82270627265981 | erot = 2.46246555135546 | epot = -22.8359583378544 | etot = -17.5507865138391 +788000 ekin = 2.72654859293384 | erot = 2.63143413592442 | epot = -22.7837261812017 | etot = -17.4257434523434 +789000 ekin = 2.63787841088308 | erot = 1.9183543338276 | epot = -22.8325884029081 | etot = -18.2763556581974 +790000 ekin = 2.80441530337759 | erot = 2.23200273547697 | epot = -22.927325287927 | etot = -17.8909072490724 +791000 ekin = 1.43730325905156 | erot = 1.71515682801467 | epot = -23.0034014121461 | etot = -19.8509413250799 +792000 ekin = 2.38062769449349 | erot = 1.68659603506328 | epot = -22.9687770065625 | etot = -18.9015532770057 +793000 ekin = 2.7096751304047 | erot = 2.42010289408985 | epot = -22.97825959359 | etot = -17.8484815690955 +794000 ekin = 2.78667701794816 | erot = 2.11606444511086 | epot = -22.9379019610674 | etot = -18.0351604980084 +795000 ekin = 2.20112230462528 | erot = 1.7760979876839 | epot = -22.9054841959385 | etot = -18.9282639036293 +796000 ekin = 1.33804066977147 | erot = 2.11832650561773 | epot = -22.8836361318105 | etot = -19.4272689564213 +797000 ekin = 2.08861807443374 | erot = 3.53562681337029 | epot = -22.8810888450321 | etot = -17.2568439572281 +798000 ekin = 1.8069812558015 | erot = 2.59186381073952 | epot = -22.8379105986781 | etot = -18.4390655321371 +799000 ekin = 2.11674391996908 | erot = 2.51663681567552 | epot = -22.7919102314309 | etot = -18.1585294957863 +800000 ekin = 2.24644630516927 | erot = 2.23266929476716 | epot = -22.7313585520971 | etot = -18.2522429521607 +801000 ekin = 2.29232153264037 | erot = 2.49643140104702 | epot = -22.7368059974455 | etot = -17.9480530637581 +802000 ekin = 2.19188277346137 | erot = 3.26097893443189 | epot = -22.6806838265717 | etot = -17.2278221186784 +803000 ekin = 2.84047635078034 | erot = 1.79303875773304 | epot = -22.6750333083969 | etot = -18.0415181998835 +804000 ekin = 2.78181838936846 | erot = 1.98639432826604 | epot = -22.7593369312093 | etot = -17.9911242135748 +805000 ekin = 2.91187921267337 | erot = 2.48153261197449 | epot = -22.8151265974091 | etot = -17.4217147727612 +806000 ekin = 3.36086536444334 | erot = 2.66785207525816 | epot = -22.8112615817222 | etot = -16.7825441420207 +807000 ekin = 2.82553787027702 | erot = 2.02154187988872 | epot = -22.8122490394144 | etot = -17.9651692892486 +808000 ekin = 3.18372506230165 | erot = 1.99707154383435 | epot = -22.7476689893127 | etot = -17.5668723831767 +809000 ekin = 3.47277633443619 | erot = 2.53374688633841 | epot = -22.6766599278476 | etot = -16.670136707073 +810000 ekin = 2.5895577365151 | erot = 1.4818716057771 | epot = -22.6751797392753 | etot = -18.6037503969831 +811000 ekin = 2.11530750597211 | erot = 2.02203703228678 | epot = -22.6869411964386 | etot = -18.5495966581797 +812000 ekin = 1.75602773644111 | erot = 1.99264190562847 | epot = -22.7202756559254 | etot = -18.9716060138558 +813000 ekin = 1.30923549043384 | erot = 2.81559562931733 | epot = -22.7911086827139 | etot = -18.6662775629627 +814000 ekin = 1.69425176222641 | erot = 2.63567704823339 | epot = -22.914079567665 | etot = -18.5841507572052 +815000 ekin = 1.75193554238882 | erot = 2.57392717618486 | epot = -22.962193559173 | etot = -18.6363308405994 +816000 ekin = 1.65439690165027 | erot = 2.14669928479627 | epot = -22.9590902013199 | etot = -19.1579940148733 +817000 ekin = 2.40208196497253 | erot = 2.02020401776873 | epot = -22.8897284840244 | etot = -18.4674425012831 +818000 ekin = 2.75176181723382 | erot = 2.3763596617335 | epot = -22.9121968526245 | etot = -17.7840753736572 +819000 ekin = 2.35033129241382 | erot = 1.87502054946953 | epot = -23.0568652133394 | etot = -18.8315133714561 +820000 ekin = 2.72681951905242 | erot = 1.84209815705634 | epot = -23.1276278944624 | etot = -18.5587102183537 +821000 ekin = 2.88780146783729 | erot = 1.96711538464172 | epot = -23.1006299129412 | etot = -18.2457130604622 +822000 ekin = 2.35735874823158 | erot = 2.48879687439304 | epot = -23.3266258713318 | etot = -18.4804702487072 +823000 ekin = 2.62064923922454 | erot = 2.59103273852561 | epot = -23.465803818325 | etot = -18.2541218405748 +824000 ekin = 2.49795769710395 | erot = 1.50437998865002 | epot = -23.5074183519785 | etot = -19.5050806662245 +825000 ekin = 2.83874500563224 | erot = 2.93613007905615 | epot = -23.5278564296197 | etot = -17.7529813449313 +826000 ekin = 2.21835687130543 | erot = 2.52872415498922 | epot = -23.4291321227455 | etot = -18.6820510964508 +827000 ekin = 1.67547106616334 | erot = 2.56524412465304 | epot = -23.2914349798346 | etot = -19.0507197890183 +828000 ekin = 2.07228828356316 | erot = 1.5873649486733 | epot = -23.1812139392961 | etot = -19.5215607070596 +829000 ekin = 1.94163016441814 | erot = 2.54850483811279 | epot = -23.0485747198284 | etot = -18.5584397172975 +830000 ekin = 1.98031075986318 | erot = 4.27009929659472 | epot = -22.8154138431697 | etot = -16.5650037867118 +831000 ekin = 2.01159381559722 | erot = 2.12006491281311 | epot = -22.8885464664877 | etot = -18.7568877380773 +832000 ekin = 2.06841749407864 | erot = 1.33140202097597 | epot = -22.9335582225703 | etot = -19.5337387075157 +833000 ekin = 2.54969670883328 | erot = 1.82087891992884 | epot = -22.8533353776329 | etot = -18.4827597488707 +834000 ekin = 2.47975676575274 | erot = 2.03908906433735 | epot = -22.752105950898 | etot = -18.2332601208079 +835000 ekin = 2.55524512328109 | erot = 2.05162417019918 | epot = -22.6832565477733 | etot = -18.076387254293 +836000 ekin = 2.94228346128114 | erot = 2.0316260621448 | epot = -22.6646272132103 | etot = -17.6907176897843 +837000 ekin = 3.02792561764052 | erot = 2.36277199456445 | epot = -22.6103513745123 | etot = -17.2196537623073 +838000 ekin = 2.75913898238016 | erot = 2.12810663913168 | epot = -22.5071150953305 | etot = -17.6198694738187 +839000 ekin = 3.11240987305689 | erot = 3.12022804855413 | epot = -22.4634291284003 | etot = -16.2307912067893 +840000 ekin = 2.05791788221558 | erot = 2.12827070775862 | epot = -22.5618786380484 | etot = -18.3756900480742 +841000 ekin = 1.67095875542269 | erot = 1.48477329010282 | epot = -22.5684393685041 | etot = -19.4127073229786 +842000 ekin = 1.98324944821893 | erot = 2.28928828451326 | epot = -22.603378337111 | etot = -18.3308406043789 +843000 ekin = 2.55782459352844 | erot = 1.85125046448067 | epot = -22.6110165400308 | etot = -18.2019414820217 +844000 ekin = 3.58883022996753 | erot = 2.92068181973092 | epot = -22.6712072507982 | etot = -16.1616952010997 +845000 ekin = 2.8577615840486 | erot = 1.78539673747118 | epot = -22.6784314284893 | etot = -18.0352731069695 +846000 ekin = 2.7354419824084 | erot = 2.90811817601518 | epot = -22.7247067762238 | etot = -17.0811466178003 +847000 ekin = 1.858550106396 | erot = 2.2621245497933 | epot = -22.7451596610047 | etot = -18.6244850048154 +848000 ekin = 2.47605761479175 | erot = 3.3120010536025 | epot = -22.8444488852545 | etot = -17.0563902168603 +849000 ekin = 2.70663547317962 | erot = 3.00098090659876 | epot = -22.9408583608583 | etot = -17.2332419810799 +850000 ekin = 2.69267029687159 | erot = 3.00486366416391 | epot = -22.9994913559116 | etot = -17.3019573948761 +851000 ekin = 2.59043373584338 | erot = 2.90101266368501 | epot = -23.033907948517 | etot = -17.5424615489886 +852000 ekin = 1.89357865980829 | erot = 2.48985875002634 | epot = -22.9542208114738 | etot = -18.5707834016392 +853000 ekin = 2.1128900662372 | erot = 2.41898631565082 | epot = -22.9832251372287 | etot = -18.4513487553406 +854000 ekin = 2.65722029266288 | erot = 1.86115490145437 | epot = -23.094763353426 | etot = -18.5763881593088 +855000 ekin = 2.4263930118023 | erot = 1.69218458392867 | epot = -23.1804266447337 | etot = -19.0618490490027 +856000 ekin = 2.25000020693946 | erot = 2.7339738090117 | epot = -23.273087651727 | etot = -18.2891136357759 +857000 ekin = 2.76238627560998 | erot = 2.66721746837757 | epot = -23.334800544432 | etot = -17.9051968004445 +858000 ekin = 2.26209769564051 | erot = 2.87633191176334 | epot = -23.4380845143367 | etot = -18.2996549069328 +859000 ekin = 1.77106986986047 | erot = 3.73040791681872 | epot = -23.5299750084269 | etot = -18.0284972217477 +860000 ekin = 1.34364733393063 | erot = 3.04509501613012 | epot = -23.5309129075192 | etot = -19.1421705574585 +861000 ekin = 2.03712968055488 | erot = 1.99979249225053 | epot = -23.4513767564693 | etot = -19.4144545836639 +862000 ekin = 1.76300459721312 | erot = 2.36671106001579 | epot = -23.379908635602 | etot = -19.2501929783731 +863000 ekin = 2.51725502909547 | erot = 2.22559201521255 | epot = -23.40892363073 | etot = -18.666076586422 +864000 ekin = 2.36067123545406 | erot = 1.64243494522458 | epot = -23.3493109759874 | etot = -19.3462047953087 +865000 ekin = 2.42011965856576 | erot = 2.23739311626063 | epot = -23.2928221192754 | etot = -18.6353093444491 +866000 ekin = 2.17010175031593 | erot = 2.03869060573875 | epot = -23.2544757823871 | etot = -19.0456834263324 +867000 ekin = 1.98387823118595 | erot = 2.10663067479073 | epot = -23.2360716260003 | etot = -19.1455627200237 +868000 ekin = 2.70081953361796 | erot = 1.88587601372857 | epot = -23.2217958296175 | etot = -18.635100282271 +869000 ekin = 3.06159345596289 | erot = 2.92918875475904 | epot = -23.1470839955207 | etot = -17.1563017847987 +870000 ekin = 1.88957600126101 | erot = 2.27111020914674 | epot = -23.0116160658304 | etot = -18.8509298554226 +871000 ekin = 2.5147800392944 | erot = 1.48450384429488 | epot = -22.9544724434633 | etot = -18.955188559874 +872000 ekin = 2.57870067257392 | erot = 2.22362793081825 | epot = -22.9912507193793 | etot = -18.1889221159872 +873000 ekin = 2.00133674990562 | erot = 2.56792058431514 | epot = -23.0604928635353 | etot = -18.4912355293145 +874000 ekin = 2.5603546820059 | erot = 2.38039157553107 | epot = -23.1287411720349 | etot = -18.187994914498 +875000 ekin = 2.80529206413493 | erot = 2.75239967130928 | epot = -23.2569623892906 | etot = -17.6992706538464 +876000 ekin = 2.43689331782791 | erot = 2.38435804825875 | epot = -23.3163837352579 | etot = -18.4951323691712 +877000 ekin = 2.82058768422146 | erot = 2.13089007973462 | epot = -23.3752262638668 | etot = -18.4237484999107 +878000 ekin = 3.37039250341359 | erot = 2.03158464552554 | epot = -23.3511977844882 | etot = -17.9492206355491 +879000 ekin = 2.60832050058352 | erot = 1.84814711546816 | epot = -23.2558100624137 | etot = -18.799342446362 +880000 ekin = 2.55542720590043 | erot = 3.51013326572815 | epot = -23.1829265560429 | etot = -17.1173660844143 +881000 ekin = 2.65220120502847 | erot = 2.82462332450222 | epot = -23.1733675772615 | etot = -17.6965430477308 +882000 ekin = 2.25043071742513 | erot = 2.31638939006932 | epot = -23.2498057175221 | etot = -18.6829856100277 +883000 ekin = 2.42485009720783 | erot = 1.90847656398556 | epot = -23.2860889298883 | etot = -18.9527622686949 +884000 ekin = 2.40522334162545 | erot = 1.71187421434492 | epot = -23.2709950426279 | etot = -19.1538974866576 +885000 ekin = 2.52858284634169 | erot = 2.11154470867524 | epot = -23.3301503414905 | etot = -18.6900227864735 +886000 ekin = 2.68505459122434 | erot = 3.39783703082354 | epot = -23.4793148204256 | etot = -17.3964231983778 +887000 ekin = 3.45412456758412 | erot = 2.97063417026009 | epot = -23.5299903489821 | etot = -17.1052316111379 +888000 ekin = 2.68367187202863 | erot = 2.12631808287117 | epot = -23.5357461279739 | etot = -18.7257561730741 +889000 ekin = 2.28365757347223 | erot = 2.5701469991106 | epot = -23.5014161716874 | etot = -18.6476115991046 +890000 ekin = 2.01975000661294 | erot = 2.23672787094795 | epot = -23.4100257627466 | etot = -19.1535478851857 +891000 ekin = 2.17220921762317 | erot = 2.568660891986 | epot = -23.3410727650013 | etot = -18.6002026553921 +892000 ekin = 2.1231276203139 | erot = 2.28534535559295 | epot = -23.3043425398922 | etot = -18.8958695639854 +893000 ekin = 1.91101899487293 | erot = 2.43111743634485 | epot = -23.2637285824173 | etot = -18.9215921511995 +894000 ekin = 2.0718285790849 | erot = 2.10719216572074 | epot = -23.2062878619239 | etot = -19.0272671171182 +895000 ekin = 2.131103169801 | erot = 1.46353768973437 | epot = -23.1937523572689 | etot = -19.5991114977335 +896000 ekin = 2.33171485149795 | erot = 2.12832896356233 | epot = -23.1468515693959 | etot = -18.6868077543356 +897000 ekin = 2.14161949732737 | erot = 2.46016491991119 | epot = -23.1588283305803 | etot = -18.5570439133417 +898000 ekin = 2.42980238156711 | erot = 3.57990045843235 | epot = -23.2175377773287 | etot = -17.2078349373292 +899000 ekin = 2.31744482541932 | erot = 2.28462982896919 | epot = -23.2661419295585 | etot = -18.66406727517 +900000 ekin = 2.84692827927241 | erot = 2.47202800653018 | epot = -23.2950957696718 | etot = -17.9761394838692 +901000 ekin = 2.21852331363264 | erot = 2.65627526298757 | epot = -23.2578689845557 | etot = -18.3830704079355 +902000 ekin = 1.95481243575375 | erot = 2.38559988261088 | epot = -23.2208963407288 | etot = -18.8804840223642 +903000 ekin = 2.05314876303438 | erot = 3.04365917753404 | epot = -23.2247265711304 | etot = -18.127918630562 +904000 ekin = 2.38371987490591 | erot = 2.12017951752636 | epot = -23.1847495066535 | etot = -18.6808501142212 +905000 ekin = 2.76178496234243 | erot = 2.46080831812349 | epot = -23.2396877635423 | etot = -18.0170944830764 +906000 ekin = 2.04948834920154 | erot = 1.37593529801242 | epot = -23.2748037476921 | etot = -19.8493801004781 +907000 ekin = 2.10258573657643 | erot = 2.10681226193307 | epot = -23.2626642287098 | etot = -19.0532662302003 +908000 ekin = 1.99372553251604 | erot = 1.92578569954597 | epot = -23.2779689697189 | etot = -19.3584577376569 +909000 ekin = 2.43395581912738 | erot = 2.75992943342883 | epot = -23.325115140702 | etot = -18.1312298881458 +910000 ekin = 2.08953842008171 | erot = 3.23417757654831 | epot = -23.3536474867456 | etot = -18.0299314901156 +911000 ekin = 2.48887255363204 | erot = 2.51579365196255 | epot = -23.2840023768339 | etot = -18.2793361712393 +912000 ekin = 2.8400877895528 | erot = 1.90301614875625 | epot = -23.2870009350988 | etot = -18.5438969967897 +913000 ekin = 2.2881297663047 | erot = 2.9099856629255 | epot = -23.3179764397087 | etot = -18.1198610104785 +914000 ekin = 1.73226772612228 | erot = 2.72332483016824 | epot = -23.2730383320784 | etot = -18.8174457757879 +915000 ekin = 1.91981968865517 | erot = 2.66760279337539 | epot = -23.1921471422618 | etot = -18.6047246602312 +916000 ekin = 2.42130436663556 | erot = 2.74401231479531 | epot = -23.1842680646943 | etot = -18.0189513832634 +917000 ekin = 1.54457792523622 | erot = 2.88455336348223 | epot = -23.2036983581099 | etot = -18.7745670693914 +918000 ekin = 2.73741289535258 | erot = 2.23421066621267 | epot = -23.1801809178119 | etot = -18.2085573562466 +919000 ekin = 2.89742352969386 | erot = 2.25566880649733 | epot = -23.0870082283795 | etot = -17.9339158921883 +920000 ekin = 2.2499035461723 | erot = 2.46395112512832 | epot = -23.0048007511275 | etot = -18.2909460798269 +921000 ekin = 2.26908045068795 | erot = 1.62660113710154 | epot = -22.819663817207 | etot = -18.9239822294175 +922000 ekin = 1.60117238463478 | erot = 2.12406235259928 | epot = -22.7253528071821 | etot = -19.000118069948 +923000 ekin = 1.90220584067468 | erot = 2.52322372759051 | epot = -22.6724874562968 | etot = -18.2470578880316 +924000 ekin = 2.09437292352356 | erot = 2.50132528026762 | epot = -22.6354957025619 | etot = -18.0397974987708 +925000 ekin = 2.4409865037026 | erot = 2.70955960965592 | epot = -22.6597845179525 | etot = -17.509238404594 +926000 ekin = 2.2111991098906 | erot = 2.78990681462234 | epot = -22.7169860973214 | etot = -17.7158801728085 +927000 ekin = 2.51762684146444 | erot = 2.71112097411363 | epot = -22.677470895454 | etot = -17.448723079876 +928000 ekin = 2.52409276003306 | erot = 2.63462022662073 | epot = -22.6525947351682 | etot = -17.4938817485144 +929000 ekin = 1.9718002841942 | erot = 2.99949970979185 | epot = -22.6127654676124 | etot = -17.6414654736263 +930000 ekin = 2.34054058569668 | erot = 4.54613002994702 | epot = -22.5615271749986 | etot = -15.674856559355 +931000 ekin = 2.45178239686002 | erot = 2.49455530277473 | epot = -22.4844122644531 | etot = -17.5380745648183 +932000 ekin = 2.52874035587247 | erot = 1.60990579382435 | epot = -22.4387296661246 | etot = -18.3000835164278 +933000 ekin = 2.44124326635996 | erot = 1.74571973235618 | epot = -22.3919290445253 | etot = -18.2049660458091 +934000 ekin = 2.26549941739479 | erot = 1.75687299804782 | epot = -22.275118695629 | etot = -18.2527462801864 +935000 ekin = 2.77301974592668 | erot = 2.4044015237369 | epot = -22.2325854081191 | etot = -17.0551641384555 +936000 ekin = 2.26243348194645 | erot = 2.75942744800114 | epot = -22.2138370410918 | etot = -17.1919761111442 +937000 ekin = 2.51909921170286 | erot = 2.79623852238412 | epot = -22.2039675657028 | etot = -16.8886298316159 +938000 ekin = 2.30694202480758 | erot = 1.56205023095551 | epot = -22.2779211331731 | etot = -18.40892887741 +939000 ekin = 2.57637161382526 | erot = 1.62020637633478 | epot = -22.3514911969691 | etot = -18.1549132068091 +940000 ekin = 2.36862747349823 | erot = 2.32310837760068 | epot = -22.4057961078841 | etot = -17.7140602567852 +941000 ekin = 2.33955834860942 | erot = 2.76079509068041 | epot = -22.3979524992242 | etot = -17.2975990599344 +942000 ekin = 2.60783279083629 | erot = 1.79471211805187 | epot = -22.3632665753577 | etot = -17.9607216664696 +943000 ekin = 2.88620623500052 | erot = 3.18368529094265 | epot = -22.2829350760992 | etot = -16.213043550156 +944000 ekin = 3.13073510635641 | erot = 2.63962363015674 | epot = -22.2421564569939 | etot = -16.4717977204807 +945000 ekin = 2.42933800678202 | erot = 3.28016592775963 | epot = -22.0757690364279 | etot = -16.3662651018862 +946000 ekin = 2.15635093463445 | erot = 2.25192340928755 | epot = -21.7881739409191 | etot = -17.3798995969971 +947000 ekin = 1.53756863683642 | erot = 2.45393295793789 | epot = -21.4903423820276 | etot = -17.4988407872533 +948000 ekin = 2.19492781266048 | erot = 2.31112571781869 | epot = -21.2905134044211 | etot = -16.784459873942 +949000 ekin = 2.3489792072145 | erot = 2.48765093587365 | epot = -21.2900117971266 | etot = -16.4533816540384 +950000 ekin = 2.58212531153596 | erot = 2.65068220135902 | epot = -21.2602771570255 | etot = -16.0274696441305 +951000 ekin = 2.34952417812448 | erot = 1.44565219571012 | epot = -21.2117156176672 | etot = -17.4165392438326 +952000 ekin = 2.53863277405248 | erot = 2.35166178002796 | epot = -21.2309308423878 | etot = -16.3406362883073 +953000 ekin = 2.08657040622345 | erot = 2.41955903398013 | epot = -21.3620229707413 | etot = -16.8558935305377 +954000 ekin = 2.42222584922635 | erot = 2.53369816133855 | epot = -21.5275377830703 | etot = -16.5716137725054 +955000 ekin = 1.65744222346036 | erot = 2.80281154352747 | epot = -21.7396556487621 | etot = -17.2794018817742 +956000 ekin = 1.77191851446304 | erot = 2.54239220634236 | epot = -21.7711310316204 | etot = -17.456820310815 +957000 ekin = 1.87288139138427 | erot = 3.10327544194826 | epot = -21.761115448321 | etot = -16.7849586149884 +958000 ekin = 1.96884371878469 | erot = 2.40625182616326 | epot = -21.6845570006075 | etot = -17.3094614556595 +959000 ekin = 2.09461232670333 | erot = 1.96239498287944 | epot = -21.6985620074324 | etot = -17.6415546978496 +960000 ekin = 3.17685943520315 | erot = 1.90755104683951 | epot = -21.6175210404031 | etot = -16.5331105583604 +961000 ekin = 3.15064072536975 | erot = 2.40692473978385 | epot = -21.703723759862 | etot = -16.1461582947084 +962000 ekin = 2.24455934580552 | erot = 2.08109097463709 | epot = -21.7478470188923 | etot = -17.4221966984497 +963000 ekin = 2.06804018563741 | erot = 3.09303085086515 | epot = -21.737138928003 | etot = -16.5760678915005 +964000 ekin = 1.87088349958937 | erot = 3.75905348255723 | epot = -21.7086711131673 | etot = -16.0787341310207 +965000 ekin = 1.27097289714539 | erot = 2.73177999840539 | epot = -21.7663603618424 | etot = -17.7636074662916 +966000 ekin = 2.2332929928435 | erot = 2.32086636088101 | epot = -21.9007011784032 | etot = -17.3465418246787 +967000 ekin = 2.99898101850316 | erot = 2.43334981741812 | epot = -22.0525938468446 | etot = -16.6202630109233 +968000 ekin = 3.60260454020469 | erot = 3.64242805162001 | epot = -22.1858143346182 | etot = -14.9407817427935 +969000 ekin = 2.9678619318668 | erot = 2.4938164747463 | epot = -22.3313195542782 | etot = -16.8696411476651 +970000 ekin = 3.09376209133724 | erot = 2.40665704857279 | epot = -22.4211204317802 | etot = -16.9207012918702 +971000 ekin = 3.44027428093712 | erot = 2.0086413406498 | epot = -22.5870133937992 | etot = -17.1380977722122 +972000 ekin = 2.5337606715023 | erot = 2.50340634869177 | epot = -22.7499430085437 | etot = -17.7127759883497 +973000 ekin = 2.70690399640581 | erot = 2.59481707026224 | epot = -22.8472121282243 | etot = -17.5454910615563 +974000 ekin = 2.24527835527989 | erot = 2.60555199429626 | epot = -22.9068215625058 | etot = -18.0559912129297 +975000 ekin = 2.102598941342 | erot = 2.17289030362349 | epot = -22.9302709134756 | etot = -18.6547816685102 +976000 ekin = 2.44858193835071 | erot = 2.57748800092888 | epot = -23.0148497680392 | etot = -17.9887798287596 +977000 ekin = 2.15139911097555 | erot = 2.64679565204092 | epot = -23.0595932921817 | etot = -18.2613985291652 +978000 ekin = 2.51477117419258 | erot = 2.51870345248027 | epot = -23.1996922673779 | etot = -18.1662176407051 +979000 ekin = 3.18129981162461 | erot = 2.71901619643653 | epot = -23.1908117422476 | etot = -17.2904957341865 +980000 ekin = 3.0489551883162 | erot = 2.68799975257101 | epot = -23.1978932286236 | etot = -17.4609382877364 +981000 ekin = 2.87360552223013 | erot = 1.66906297262993 | epot = -23.1771129055016 | etot = -18.6344444106415 +982000 ekin = 3.82031788644139 | erot = 2.46388265922872 | epot = -23.1108572603011 | etot = -16.826656714631 +983000 ekin = 3.03452787397817 | erot = 2.0085689736541 | epot = -23.1173726800618 | etot = -18.0742758324296 +984000 ekin = 2.67810319181673 | erot = 1.95506286270525 | epot = -23.1325763216534 | etot = -18.4994102671314 +985000 ekin = 2.48562923464141 | erot = 2.16304200628287 | epot = -23.1129464393012 | etot = -18.4642751983769 +986000 ekin = 3.17879324064299 | erot = 2.3540556439937 | epot = -23.0500785721572 | etot = -17.5172296875205 +987000 ekin = 2.74446513061618 | erot = 2.55796395500723 | epot = -22.9906245340648 | etot = -17.6881954484413 +988000 ekin = 1.97798193166603 | erot = 1.82905688032363 | epot = -23.0088812042561 | etot = -19.2018423922664 +989000 ekin = 2.43991604705249 | erot = 2.98911687899405 | epot = -23.1181394302361 | etot = -17.6891065041896 +990000 ekin = 2.65919257798783 | erot = 1.91859939767648 | epot = -23.2451986752095 | etot = -18.6674066995451 +991000 ekin = 3.09995489704287 | erot = 2.01405970208147 | epot = -23.4122899475391 | etot = -18.2982753484147 +992000 ekin = 1.9635841603279 | erot = 2.16459605840147 | epot = -23.5661906859127 | etot = -19.4380104671833 +993000 ekin = 2.67429662303472 | erot = 3.03450598411517 | epot = -23.673719659396 | etot = -17.9649170522461 +994000 ekin = 2.40032718286312 | erot = 2.70291983041505 | epot = -23.7450441969666 | etot = -18.6417971836885 +995000 ekin = 1.63972802959978 | erot = 2.8335065054979 | epot = -23.7892819387434 | etot = -19.3160474036457 +996000 ekin = 2.08581836626353 | erot = 2.76939048323606 | epot = -23.8475173352097 | etot = -18.9923084857101 +997000 ekin = 1.78386396212422 | erot = 2.41870788153599 | epot = -23.7845167671017 | etot = -19.5819449234415 +998000 ekin = 1.82690480182732 | erot = 2.34976665927469 | epot = -23.7621940383475 | etot = -19.5855225772455 +999000 ekin = 1.68174549418958 | erot = 1.92314914319671 | epot = -23.7077528595213 | etot = -20.1028582221351 +1000000 ekin = 2.11297634467067 | erot = 2.45870502017926 | epot = -23.6924324104249 | etot = -19.120751045575 + 1000000 0.09391006 -1.5124757 0.031698691 -1.348716 -0.00016294275 +Loop time of 80.5136 on 8 procs for 1000000 steps with 16 atoms + +Performance: 10731.101 tau/day, 12420.256 timesteps/s +99.8% CPU use with 8 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.92264 | 14.934 | 60.347 | 628.3 | 18.55 +Bond | 0.1135 | 0.45408 | 1.4627 | 85.4 | 0.56 +Neigh | 0 | 0 | 0 | -nan | 0.00 +Comm | 3.8794 | 4.585 | 5.1634 | 20.2 | 5.69 +Output | 0.33285 | 0.34004 | 0.36176 | 1.5 | 0.42 +Modify | 0.35856 | 2.6994 | 10.739 | 247.6 | 3.35 +Other | | 57.5 | | | 71.42 + +Nlocal: 2 ave 9 max 0 min +Histogram: 6 0 0 0 0 0 0 1 0 1 +Nghost: 12 ave 16 max 7 min +Histogram: 1 0 1 0 0 4 0 0 0 2 +Neighs: 17.625 ave 75 max 0 min +Histogram: 6 0 0 0 0 0 0 0 1 1 + +Total # of neighbors = 141 +Ave neighs/atom = 8.8125 +Ave special neighs/atom = 3.75 +Neighbor list builds = 0 +Dangerous builds = 0 + +#write_restart config.${number}.* +Total wall time: 0:01:20 diff --git a/examples/USER/cgdna/util/generate_input.py b/examples/USER/cgdna/util/generate_input.py new file mode 100644 index 0000000000..25cfedaae2 --- /dev/null +++ b/examples/USER/cgdna/util/generate_input.py @@ -0,0 +1,388 @@ +# Setup tool for oxDNA input in LAMMPS format. + +import math,numpy as np,sys,os + +# system size +lxmin = -115.0 +lxmax = +115.0 +lymin = -115.0 +lymax = +115.0 +lzmin = -115.0 +lzmax = +115.0 + +# rise in z-direction +r0 = 0.7 + +# definition of single untwisted strand +def single(): + + strand = inp[1].split(':') + + com_start=strand[0].split(',') + + posx=float(com_start[0]) + posy=float(com_start[1]) + posz=float(com_start[2]) + risex=0 + risey=0 + risez=r0 + + strandstart=len(nucleotide)+1 + + for letter in strand[2]: + temp=[] + + temp.append(nt2num[letter]) + temp.append([posx,posy,posz]) + vel=[0,0,0,0,0,0] + temp.append(vel) + temp.append(shape) + + quat=[1,0,0,0] + temp.append(quat) + + posx=posx+risex + posy=posy+risey + posz=posz+risez + + if (len(nucleotide)+1 > strandstart): + topology.append([1,len(nucleotide),len(nucleotide)+1]) + + nucleotide.append(temp) + + return + +# definition of single twisted strand +def single_helix(): + + strand = inp[1].split(':') + + com_start=strand[0].split(',') + twist=float(strand[1]) + + posx = float(com_start[0]) + posy = float(com_start[1]) + posz = float(com_start[2]) + risex=0 + risey=0 + risez=math.sqrt(r0**2-4.0*math.sin(0.5*twist)**2) + + dcomh=0.76 + axisx=dcomh + posx + axisy=posy + + strandstart=len(nucleotide)+1 + quat=[1,0,0,0] + + qrot0=math.cos(0.5*twist) + qrot1=0 + qrot2=0 + qrot3=math.sin(0.5*twist) + + for letter in strand[2]: + temp=[] + + temp.append(nt2num[letter]) + temp.append([posx,posy,posz]) + vel=[0,0,0,0,0,0] + temp.append(vel) + temp.append(shape) + + temp.append(quat) + + quat0 = quat[0]*qrot0 - quat[1]*qrot1 - quat[2]*qrot2 - quat[3]*qrot3 + quat1 = quat[0]*qrot1 + quat[1]*qrot0 + quat[2]*qrot3 - quat[3]*qrot2 + quat2 = quat[0]*qrot2 + quat[2]*qrot0 + quat[3]*qrot1 - quat[1]*qrot3 + quat3 = quat[0]*qrot3 + quat[3]*qrot0 + quat[1]*qrot2 + quat[2]*qrot1 + + quat = [quat0,quat1,quat2,quat3] + + posx=axisx - dcomh*(quat[0]**2+quat[1]**2-quat[2]**2-quat[3]**2) + posy=axisy - dcomh*(2*(quat[1]*quat[2]+quat[0]*quat[3])) + posz=posz+risez + + if (len(nucleotide)+1 > strandstart): + topology.append([1,len(nucleotide),len(nucleotide)+1]) + + nucleotide.append(temp) + + return + +# definition of twisted duplex +def duplex(): + + strand = inp[1].split(':') + + com_start=strand[0].split(',') + twist=float(strand[1]) + + compstrand=[] + comptopo=[] + + posx1 = float(com_start[0]) + posy1 = float(com_start[1]) + posz1 = float(com_start[2]) + + risex=0 + risey=0 + risez=math.sqrt(r0**2-4.0*math.sin(0.5*twist)**2) + + dcomh=0.76 + axisx=dcomh + posx1 + axisy=posy1 + + posx2 = axisx + dcomh + posy2 = posy1 + posz2 = posz1 + + strandstart=len(nucleotide)+1 + + quat1=[1,0,0,0] + quat2=[0,0,-1,0] + + qrot0=math.cos(0.5*twist) + qrot1=0 + qrot2=0 + qrot3=math.sin(0.5*twist) + + for letter in strand[2]: + temp1=[] + temp2=[] + + temp1.append(nt2num[letter]) + temp2.append(compnt2num[letter]) + + temp1.append([posx1,posy1,posz1]) + temp2.append([posx2,posy2,posz2]) + + vel=[0,0,0,0,0,0] + temp1.append(vel) + temp2.append(vel) + + temp1.append(shape) + temp2.append(shape) + + temp1.append(quat1) + temp2.append(quat2) + + quat1_0 = quat1[0]*qrot0 - quat1[1]*qrot1 - quat1[2]*qrot2 - quat1[3]*qrot3 + quat1_1 = quat1[0]*qrot1 + quat1[1]*qrot0 + quat1[2]*qrot3 - quat1[3]*qrot2 + quat1_2 = quat1[0]*qrot2 + quat1[2]*qrot0 + quat1[3]*qrot1 - quat1[1]*qrot3 + quat1_3 = quat1[0]*qrot3 + quat1[3]*qrot0 + quat1[1]*qrot2 + quat1[2]*qrot1 + + quat1 = [quat1_0,quat1_1,quat1_2,quat1_3] + + posx1=axisx - dcomh*(quat1[0]**2+quat1[1]**2-quat1[2]**2-quat1[3]**2) + posy1=axisy - dcomh*(2*(quat1[1]*quat1[2]+quat1[0]*quat1[3])) + posz1=posz1+risez + + quat2_0 = quat2[0]*qrot0 - quat2[1]*qrot1 - quat2[2]*qrot2 + quat2[3]*qrot3 + quat2_1 = quat2[0]*qrot1 + quat2[1]*qrot0 - quat2[2]*qrot3 - quat2[3]*qrot2 + quat2_2 = quat2[0]*qrot2 + quat2[2]*qrot0 + quat2[3]*qrot1 + quat2[1]*qrot3 + quat2_3 =-quat2[0]*qrot3 + quat2[3]*qrot0 + quat2[1]*qrot2 + quat2[2]*qrot1 + + quat2 = [quat2_0,quat2_1,quat2_2,quat2_3] + + posx2=axisx + dcomh*(quat1[0]**2+quat1[1]**2-quat1[2]**2-quat1[3]**2) + posy2=axisy + dcomh*(2*(quat1[1]*quat1[2]+quat1[0]*quat1[3])) + posz2=posz1 + + if (len(nucleotide)+1 > strandstart): + topology.append([1,len(nucleotide),len(nucleotide)+1]) + comptopo.append([1,len(nucleotide)+len(strand[2]),len(nucleotide)+len(strand[2])+1]) + + nucleotide.append(temp1) + compstrand.append(temp2) + + for ib in range(len(compstrand)): + nucleotide.append(compstrand[len(compstrand)-1-ib]) + + for ib in range(len(comptopo)): + topology.append(comptopo[ib]) + + return + +# definition of array of duplexes +def duplex_array(): + + strand = inp[1].split(':') + number=strand[0].split(',') + posz1_0 = float(strand[1]) + twist=float(strand[2]) + + nx = int(number[0]) + ny = int(number[1]) + + dx = (lxmax-lxmin)/nx + dy = (lymax-lymin)/ny + + risex=0 + risey=0 + risez=math.sqrt(r0**2-4.0*math.sin(0.5*twist)**2) + dcomh=0.76 + + for ix in range(nx): + + axisx=lxmin + dx/2 + ix * dx + + for iy in range(ny): + + axisy=lymin + dy/2 + iy * dy + + compstrand=[] + comptopo=[] + + posx1 = axisx - dcomh + posy1 = axisy + posz1 = posz1_0 + + posx2 = axisx + dcomh + posy2 = posy1 + posz2 = posz1 + + strandstart=len(nucleotide)+1 + quat1=[1,0,0,0] + quat2=[0,0,-1,0] + + qrot0=math.cos(0.5*twist) + qrot1=0 + qrot2=0 + qrot3=math.sin(0.5*twist) + + for letter in strand[3]: + temp1=[] + temp2=[] + + temp1.append(nt2num[letter]) + temp2.append(compnt2num[letter]) + + temp1.append([posx1,posy1,posz1]) + temp2.append([posx2,posy2,posz2]) + + vel=[0,0,0,0,0,0] + temp1.append(vel) + temp2.append(vel) + + temp1.append(shape) + temp2.append(shape) + + temp1.append(quat1) + temp2.append(quat2) + + quat1_0 = quat1[0]*qrot0 - quat1[1]*qrot1 - quat1[2]*qrot2 - quat1[3]*qrot3 + quat1_1 = quat1[0]*qrot1 + quat1[1]*qrot0 + quat1[2]*qrot3 - quat1[3]*qrot2 + quat1_2 = quat1[0]*qrot2 + quat1[2]*qrot0 + quat1[3]*qrot1 - quat1[1]*qrot3 + quat1_3 = quat1[0]*qrot3 + quat1[3]*qrot0 + quat1[1]*qrot2 + quat1[2]*qrot1 + + quat1 = [quat1_0,quat1_1,quat1_2,quat1_3] + + posx1=axisx - dcomh*(quat1[0]**2+quat1[1]**2-quat1[2]**2-quat1[3]**2) + posy1=axisy - dcomh*(2*(quat1[1]*quat1[2]+quat1[0]*quat1[3])) + posz1=posz1+risez + + quat2_0 = quat2[0]*qrot0 - quat2[1]*qrot1 - quat2[2]*qrot2 + quat2[3]*qrot3 + quat2_1 = quat2[0]*qrot1 + quat2[1]*qrot0 - quat2[2]*qrot3 - quat2[3]*qrot2 + quat2_2 = quat2[0]*qrot2 + quat2[2]*qrot0 + quat2[3]*qrot1 + quat2[1]*qrot3 + quat2_3 =-quat2[0]*qrot3 + quat2[3]*qrot0 + quat2[1]*qrot2 + quat2[2]*qrot1 + + quat2 = [quat2_0,quat2_1,quat2_2,quat2_3] + + posx2=axisx + dcomh*(quat1[0]**2+quat1[1]**2-quat1[2]**2-quat1[3]**2) + posy2=axisy + dcomh*(2*(quat1[1]*quat1[2]+quat1[0]*quat1[3])) + posz2=posz1 + + if (len(nucleotide)+1 > strandstart): + topology.append([1,len(nucleotide),len(nucleotide)+1]) + comptopo.append([1,len(nucleotide)+len(strand[3]),len(nucleotide)+len(strand[3])+1]) + + nucleotide.append(temp1) + compstrand.append(temp2) + + for ib in range(len(compstrand)): + nucleotide.append(compstrand[len(compstrand)-1-ib]) + + for ib in range(len(comptopo)): + topology.append(comptopo[ib]) + + return + +# main part +nt2num = {'A':1, 'C':2, 'G':3, 'T':4} +compnt2num = {'T':1, 'G':2, 'C':3, 'A':4} +shape = [1.1739845031423408,1.1739845031423408,1.1739845031423408] + +nucleotide=[] +topology=[] + +seqfile = open(sys.argv[1],'r') + +# process sequence file line by line +for line in seqfile: + + inp = line.split() + if inp[0] == 'single': + single() + if inp[0] == 'single_helix': + single_helix() + if inp[0] == 'duplex': + duplex() + if inp[0] == 'duplex_array': + duplex_array() + +# output atom data in LAMMPS format +out = open(sys.argv[2],'w') + +out.write('# LAMMPS data file\n') +out.write('%d atoms\n' % len(nucleotide)) +out.write('%d ellipsoids\n' % len(nucleotide)) +out.write('%d bonds\n' % len(topology)) +out.write('\n') +out.write('4 atom types\n') +out.write('1 bond types\n') +out.write('\n') +out.write('# System size\n') +out.write('%f %f xlo xhi\n' % (lxmin,lxmax)) +out.write('%f %f ylo yhi\n' % (lymin,lymax)) +out.write('%f %f zlo zhi\n' % (lzmin,lzmax)) +out.write('\n') +out.write('Masses\n') +out.write('\n') +out.write('1 3.1575\n') +out.write('2 3.1575\n') +out.write('3 3.1575\n') +out.write('4 3.1575\n') + +out.write('\n') +out.write('# Atom-ID, type, position, molecule-ID, ellipsoid flag, density\n') +out.write('Atoms\n') +out.write('\n') +for ib in range(len(nucleotide)): + out.write("%d %d %22.16le %22.16le %22.16le 1 1 1\n" % (ib+1,nucleotide[ib][0],nucleotide[ib][1][0],nucleotide[ib][1][1],nucleotide[ib][1][2])) + +out.write('\n') +out.write('# Atom-ID, translational, rotational velocity\n') +out.write('Velocities\n') +out.write('\n') +for ib in range(len(nucleotide)): + out.write("%d %22.16le %22.16le %22.16le %22.16le %22.16le %22.16le\n" % (ib+1,nucleotide[ib][2][0],nucleotide[ib][2][1],nucleotide[ib][2][2],nucleotide[ib][2][3],nucleotide[ib][2][4],nucleotide[ib][2][5])) + +out.write('\n') +out.write('# Atom-ID, shape, quaternion\n') +out.write('Ellipsoids\n') +out.write('\n') +for ib in range(len(nucleotide)): + out.write("%d %22.16le %22.16le %22.16le %22.16le %22.16le %22.16le %22.16le\n" % (ib+1,nucleotide[ib][3][0],nucleotide[ib][3][1],nucleotide[ib][3][2],nucleotide[ib][4][0],nucleotide[ib][4][1],nucleotide[ib][4][2],nucleotide[ib][4][3])) + +out.write('\n') +out.write('# Bond topology\n') +out.write('Bonds\n') +out.write('\n') +for ib in range(len(topology)): + out.write("%d %d %d %d\n" % (ib+1,topology[ib][0],topology[ib][1],topology[ib][2])) + +out.close() + +seqfile.close() +sys.exit(0) + + diff --git a/examples/USER/cgdna/util/input.ref b/examples/USER/cgdna/util/input.ref new file mode 100644 index 0000000000..8dc4748751 --- /dev/null +++ b/examples/USER/cgdna/util/input.ref @@ -0,0 +1,77 @@ +variable number equal 8 +variable ofreq equal 1000 +variable efreq equal 1000 + +units lj + +dimension 3 + +newton off + +processors 1 1 1 + +boundary p p p + +atom_style hybrid bond ellipsoid +atom_modify sort 0 1.0 + +# Pair interactions require lists of neighbours to be calculated +neighbor 1.0 bin +neigh_modify every 1 delay 0 check yes + +read_data data.duplex2 + +set atom * mass 3.1575 + +group all type 1 4 + +# oxDNA bond interactions - FENE backbone +bond_style oxdna_fene +bond_coeff * 2.0 0.25 0.7525 + +# oxDNA pair interactions +pair_style hybrid/overlay oxdna_excv oxdna_stk oxdna_hbond oxdna_xstk oxdna_coaxstk +pair_coeff * * oxdna_excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 +pair_coeff * * oxdna_stk 1.61048 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna_hbond 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 1 4 oxdna_hbond 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 2 3 oxdna_hbond 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff * * oxdna_xstk 47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 +pair_coeff * * oxdna_coaxstk 46.0 0.4 0.6 0.22 0.58 2.0 2.541592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 -0.65 2.0 -0.65 + +# NVE ensemble +#fix 1 all nve/dotc/langevin 0.1 0.1 0.03 457145 angmom 10 +fix 1 all nve/dot + +timestep 1e-5 + +#comm_style tiled +#fix 3 all balance 10000 1.1 rcb + +#compute mol all chunk/atom molecule +#compute mychunk all vcm/chunk mol +#fix 4 all ave/time 10000 1 10000 c_mychunk[1] c_mychunk[2] c_mychunk[3] file vcm.txt mode vector + +#dump pos all xyz ${ofreq} traj.${number}.xyz + +#compute quat all property/atom quatw quati quatj quatk +#dump quat all custom ${ofreq} quat.${number}.txt id c_quat[1] c_quat[2] c_quat[3] c_quat[4] +#dump_modify quat sort id +#dump_modify quat format line "%d %13.6le %13.6le %13.6le %13.6le" + +compute erot all erotate/asphere +compute ekin all ke +compute epot all pe +variable erot equal c_erot +variable ekin equal c_ekin +variable epot equal c_epot +variable etot equal c_erot+c_ekin+c_epot +fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes + +dump out all custom ${ofreq} out.${number}.txt id x y z vx vy vz fx fy fz tqx tqy tqz +dump_modify out sort id +dump_modify out format line "%d %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le" + +run 1000000 + +#write_restart config.${number}.* diff --git a/examples/USER/cgdna/util/sequence.txt b/examples/USER/cgdna/util/sequence.txt new file mode 100644 index 0000000000..fff469c8be --- /dev/null +++ b/examples/USER/cgdna/util/sequence.txt @@ -0,0 +1,4 @@ +single 0,0,0:0.6:AAAAA +single_helix 0,0,0:0.6:AAAAA +duplex 0,0,0:0.6:AAAAA +duplex_array 10,10:-112.0:0.6:AAAAA diff --git a/src/USER-CGDNA/README b/src/USER-CGDNA/README new file mode 100644 index 0000000000..8415e12fc9 --- /dev/null +++ b/src/USER-CGDNA/README @@ -0,0 +1,69 @@ +This package contains a LAMMPS implementation of coarse-grained +models of DNA, which can be used to model sequence-specific +DNA strands. + +See the doc pages and [1,2] for the individual bond and pair styles. +The packages contains also a new Langevin-type rigid-body integrator, +which has also its own doc page and is explained in [3]. + +[1] T. Ouldridge, A. Louis, J. Doye, "Structural, mechanical, +and thermodynamic properties of a coarse-grained DNA model", +J. Chem. Phys. 134, 085101 (2011). + +[2] T.E. Ouldridge, Coarse-grained modelling of DNA and DNA +self-assembly, DPhil. University of Oxford (2011). + +[3] R. Davidchack, T. Ouldridge, M. Tretyakov, "New Langevin and +gradient thermostats for rigid body dynamics", J. Chem. Phys. 142, +144114 (2015). + +Example input and data files can be found in +/examples/USER/cgdna/examples/duplex1/ and /duplex2/. +A simple python setup tool which creates single straight or helical DNA +strands as well as DNA duplexes and arrays of duplexes can be found in +/examples/USER/cgdna/util/. +A technical report with more information on the model, the structure +of the input and data file, the setup tool and the performance of the +LAMMPS-implementation of oxDNA can be found in +/doc/src/PDF/USER-CGDNA-overview.pdf. + +IMPORTANT NOTE: This package can only be used if LAMMPS is compiled +with the MOLECULE and ASPHERE packages. These should be included +in the LAMMPS build by typing "make yes-asphere yes-molecule" prior +to the usual compilation (see the "Including/excluding packages" +section of the LAMMPS manual). + +The creator of this package is: + +Dr Oliver Henrich +University of Edinburgh, UK +ohenrich@ph.ed.ac.uk +o.henrich@epcc.ed.ac.uk +-------------------------------------------------------------------------- + +Bond styles provided by this package: + +bond_oxdna_fene.cpp: backbone connectivity, a modified FENE potential + + +Pair styles provided by this package: + +pair_oxdna_excv.cpp: excluded volume interaction between the nucleotides + +pair_oxdna_stk.cpp: stacking interaction between consecutive nucleotides + on the same strand + +pair_oxdna_hbond.cpp: hydrogen-bonding interaction between complementary + nucleotides on different strands, e.g. A-T and C-G + +pair_oxdna_xstk.cpp: cross-stacking interaction between nucleotides + +pair_oxdna_coaxstk.cpp: coaxial stacking interaction between nucleotides + + +Fixes provided by this package: + +fix_nve_dotc_langevin.cpp: fix for Langevin-type rigid body integrator "C" + in above Ref. [3] + +fix_nve_dot.cpp: NVE-type rigid body integrator without noise diff --git a/src/USER-CGDNA/bond_oxdna_fene.cpp b/src/USER-CGDNA/bond_oxdna_fene.cpp new file mode 100644 index 0000000000..64fbe4cf7c --- /dev/null +++ b/src/USER-CGDNA/bond_oxdna_fene.cpp @@ -0,0 +1,335 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ +/* ---------------------------------------------------------------------- + Contributing author: Oliver Henrich (EPCC, University of Edinburgh) +------------------------------------------------------------------------- */ + +#include "math.h" +#include "stdlib.h" +#include "bond_oxdna_fene.h" +#include "atom.h" +#include "neighbor.h" +#include "domain.h" +#include "comm.h" +#include "update.h" +#include "force.h" +#include "memory.h" +#include "error.h" +#include "atom_vec_ellipsoid.h" +#include "math_extra.h" + +using namespace LAMMPS_NS; + +/* ---------------------------------------------------------------------- */ + +BondOxdnaFene::BondOxdnaFene(LAMMPS *lmp) : Bond(lmp) +{ + +} + +/* ---------------------------------------------------------------------- */ + +BondOxdnaFene::~BondOxdnaFene() +{ + if (allocated) { + + memory->destroy(setflag); + memory->destroy(k); + memory->destroy(Delta); + memory->destroy(r0); + + } +} + +/* ---------------------------------------------------------------------- + compute function for oxDNA FENE-bond interaction + s=sugar-phosphate backbone site, b=base site, st=stacking site +------------------------------------------------------------------------- */ +void BondOxdnaFene::compute(int eflag, int vflag) +{ + int a,b,in,type; + double delf[3],delta[3],deltb[3]; // force, torque increment;; + double delr[3],ebond,fbond; + double rsq,Deltasq,rlogarg; + double r,rr0,rr0sq; + // distances COM-backbone site + double d_cs=-0.24; + // vectors COM-backbone site in lab frame + double ra_cs[3],rb_cs[3]; + + double *qa,ax[3],ay[3],az[3]; + double *qb,bx[3],by[3],bz[3]; + + double **x = atom->x; + double **f = atom->f; + double **torque = atom->torque; + + AtomVecEllipsoid *avec = (AtomVecEllipsoid *) atom->style_match("ellipsoid"); + AtomVecEllipsoid::Bonus *bonus = avec->bonus; + + int **bondlist = neighbor->bondlist; + int nbondlist = neighbor->nbondlist; + int nlocal = atom->nlocal; + int newton_bond = force->newton_bond; + + ebond = 0.0; + if (eflag || vflag) ev_setup(eflag,vflag); + else evflag = 0; + + // loop over FENE bonds + + for (in = 0; in < nbondlist; in++) { + + a = bondlist[in][1]; + b = bondlist[in][0]; + type = bondlist[in][2]; + + qa=bonus[a].quat; + MathExtra::q_to_exyz(qa,ax,ay,az); + qb=bonus[b].quat; + MathExtra::q_to_exyz(qb,bx,by,bz); + + // vector COM-backbone site a and b + ra_cs[0] = d_cs*ax[0]; + ra_cs[1] = d_cs*ax[1]; + ra_cs[2] = d_cs*ax[2]; + rb_cs[0] = d_cs*bx[0]; + rb_cs[1] = d_cs*bx[1]; + rb_cs[2] = d_cs*bx[2]; + + // vector backbone site b to a + delr[0] = x[a][0] + ra_cs[0] - x[b][0] - rb_cs[0]; + delr[1] = x[a][1] + ra_cs[1] - x[b][1] - rb_cs[1]; + delr[2] = x[a][2] + ra_cs[2] - x[b][2] - rb_cs[2]; + rsq = delr[0]*delr[0] + delr[1]*delr[1] + delr[2]*delr[2]; + r = sqrt(rsq); + + rr0 = r - r0[type]; + rr0sq = rr0*rr0; + Deltasq = Delta[type] * Delta[type]; + rlogarg = 1.0 - rr0sq/Deltasq; + + // if r -> Delta, then rlogarg < 0.0 which is an error + // issue a warning and reset rlogarg = epsilon + // if r > 2*Delta something serious is wrong, abort + + if (rlogarg < 0.1) { + char str[128]; + sprintf(str,"FENE bond too long: " BIGINT_FORMAT " " + TAGINT_FORMAT " " TAGINT_FORMAT " %g", + update->ntimestep,atom->tag[a],atom->tag[b],r); + error->warning(FLERR,str,0); + if (rlogarg <= -3.0) error->one(FLERR,"Bad FENE bond"); + } + + fbond = -k[type]*rr0/rlogarg/Deltasq/r; + delf[0] = delr[0]*fbond; + delf[1] = delr[1]*fbond; + delf[2] = delr[2]*fbond; + + // energy + + if (eflag) { + ebond = -0.5 * k[type]*log(rlogarg); + } + + // apply force and torque to each of 2 atoms + + if (newton_bond || a < nlocal) { + + f[a][0] += delf[0]; + f[a][1] += delf[1]; + f[a][2] += delf[2]; + + MathExtra::cross3(ra_cs,delf,delta); + + torque[a][0] += delta[0]; + torque[a][1] += delta[1]; + torque[a][2] += delta[2]; + + } + + if (newton_bond || b < nlocal) { + + f[b][0] -= delf[0]; + f[b][1] -= delf[1]; + f[b][2] -= delf[2]; + + MathExtra::cross3(rb_cs,delf,deltb); + + torque[b][0] -= deltb[0]; + torque[b][1] -= deltb[1]; + torque[b][2] -= deltb[2]; + + } + + // increment energy and virial + if (evflag) ev_tally(a,b,nlocal,newton_bond,ebond,fbond,delr[0],delr[1],delr[2]); + + } + +} + +/* ---------------------------------------------------------------------- */ + +void BondOxdnaFene::allocate() +{ + allocated = 1; + int n = atom->nbondtypes; + + memory->create(k,n+1,"bond:k"); + memory->create(Delta,n+1,"bond:Delta"); + memory->create(r0,n+1,"bond:r0"); + memory->create(setflag,n+1,"bond:setflag"); + + for (int i = 1; i <= n; i++) setflag[i] = 0; + +} + +/* ---------------------------------------------------------------------- + set coeffs for one type +------------------------------------------------------------------------- */ + +void BondOxdnaFene::coeff(int narg, char **arg) +{ + if (narg != 4) error->all(FLERR,"Incorrect args for bond coefficients in oxdna_fene"); + if (!allocated) allocate(); + + int ilo,ihi; + force->bounds(FLERR,arg[0],atom->nbondtypes,ilo,ihi); + + double k_one = force->numeric(FLERR,arg[1]); + double Delta_one = force->numeric(FLERR,arg[2]); + double r0_one = force->numeric(FLERR,arg[3]); + + int count = 0; + + for (int i = ilo; i <= ihi; i++) { + k[i] = k_one; + Delta[i] = Delta_one; + r0[i] = r0_one; + setflag[i] = 1; + count++; + } + + if (count == 0) error->all(FLERR,"Incorrect args for bond coefficients in oxdna_fene"); + +} + +/* ---------------------------------------------------------------------- + set special_bond settings and check if valid +------------------------------------------------------------------------- */ + +void BondOxdnaFene::init_style() +{ + /* special bonds have to be lj = 0 1 1 and coul = 1 1 1 to exclude + the ss excluded volume interaction between nearest neighbours */ + + force->special_lj[1] = 0.0; + force->special_lj[2] = 1.0; + force->special_lj[3] = 1.0; + force->special_coul[1] = 1.0; + force->special_coul[2] = 1.0; + force->special_coul[3] = 1.0; + + fprintf(screen,"Finding 1-2 1-3 1-4 neighbors ...\n" + " Special bond factors lj: %-10g %-10g %-10g\n" + " Special bond factors coul: %-10g %-10g %-10g\n", + force->special_lj[1],force->special_lj[2],force->special_lj[3], + force->special_coul[1],force->special_coul[2],force->special_coul[3]); + + if (force->special_lj[1] != 0.0 || force->special_lj[2] != 1.0 || force->special_lj[3] != 1.0 || + force->special_coul[1] != 1.0 || force->special_coul[2] != 1.0 || force->special_coul[3] != 1.0) + { + if (comm->me == 0) + error->warning(FLERR,"Use special bonds lj = 0,1,1 and coul = 1,1,1 with bond style oxdna_fene"); + } + +} + +/* ---------------------------------------------------------------------- */ + +double BondOxdnaFene::equilibrium_distance(int i) +{ + return r0[i]; +} + +/* ---------------------------------------------------------------------- + proc 0 writes to restart file +------------------------------------------------------------------------- */ + +void BondOxdnaFene::write_restart(FILE *fp) +{ + fwrite(&k[1],sizeof(double),atom->nbondtypes,fp); + fwrite(&Delta[1],sizeof(double),atom->nbondtypes,fp); + fwrite(&r0[1],sizeof(double),atom->nbondtypes,fp); +} + +/* ---------------------------------------------------------------------- + proc 0 reads from restart file, bcasts +------------------------------------------------------------------------- */ + +void BondOxdnaFene::read_restart(FILE *fp) +{ + allocate(); + + if (comm->me == 0) { + fread(&k[1],sizeof(double),atom->nbondtypes,fp); + fread(&Delta[1],sizeof(double),atom->nbondtypes,fp); + fread(&r0[1],sizeof(double),atom->nbondtypes,fp); + } + MPI_Bcast(&k[1],atom->nbondtypes,MPI_DOUBLE,0,world); + MPI_Bcast(&Delta[1],atom->nbondtypes,MPI_DOUBLE,0,world); + MPI_Bcast(&r0[1],atom->nbondtypes,MPI_DOUBLE,0,world); + + for (int i = 1; i <= atom->nbondtypes; i++) setflag[i] = 1; +} + +/* ---------------------------------------------------------------------- + proc 0 writes to data file +------------------------------------------------------------------------- */ + +void BondOxdnaFene::write_data(FILE *fp) +{ + for (int i = 1; i <= atom->nbondtypes; i++) + fprintf(fp,"%d %g %g %g\n",i,k[i],r0[i],Delta[i]); +} + +/* ---------------------------------------------------------------------- */ + +double BondOxdnaFene::single(int type, double rsq, int i, int j, + double &fforce) +{ + double r = sqrt(rsq); + double rr0 = r - r0[type]; + double rr0sq = rr0*rr0; + double Deltasq = Delta[type] * Delta[type]; + double rlogarg = 1.0 - rr0sq/Deltasq; + + // if r -> Delta, then rlogarg < 0.0 which is an error + // issue a warning and reset rlogarg = epsilon + // if r > 2*Delta something serious is wrong, abort + + if (rlogarg < 0.1) { + char str[128]; + sprintf(str,"FENE bond too long: " BIGINT_FORMAT " %g", + update->ntimestep,sqrt(rsq)); + error->warning(FLERR,str,0); + if (rlogarg <= -3.0) error->one(FLERR,"Bad FENE bond"); + } + + double eng = -0.5 * k[type]*log(rlogarg); + fforce = -k[type]*rr0/rlogarg/Deltasq/r; + + return eng; +} diff --git a/src/USER-CGDNA/bond_oxdna_fene.h b/src/USER-CGDNA/bond_oxdna_fene.h new file mode 100644 index 0000000000..6d61f4452a --- /dev/null +++ b/src/USER-CGDNA/bond_oxdna_fene.h @@ -0,0 +1,80 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ +/* ---------------------------------------------------------------------- + Contributing author: Oliver Henrich (EPCC, University of Edinburgh) +------------------------------------------------------------------------- */ + +#ifdef BOND_CLASS + +BondStyle(oxdna_fene,BondOxdnaFene) + +#else + +#ifndef LMP_BOND_OXDNA_FENE_H +#define LMP_BOND_OXDNA_FENE_H + +#include "stdio.h" +#include "bond.h" + +namespace LAMMPS_NS { + +class BondOxdnaFene : public Bond { + public: + BondOxdnaFene(class LAMMPS *); + virtual ~BondOxdnaFene(); + virtual void compute(int, int); + void coeff(int, char **); + void init_style(); + double equilibrium_distance(int); + void write_restart(FILE *); + void read_restart(FILE *); + void write_data(FILE *); + double single(int, double, int, int, double &); + + protected: + double *k,*Delta,*r0; // FENE + + void allocate(); +}; + +} + +#endif +#endif + +/* ERROR/WARNING messages: + +W: FENE bond too long: %ld %d %d %g + +A FENE bond has stretched dangerously far. It's interaction strength +will be truncated to attempt to prevent the bond from blowing up. + +E: Bad FENE bond + +Two atoms in a FENE bond have become so far apart that the bond cannot +be computed. + +E: Incorrect args for bond coefficients + +Self-explanatory. Check the input script or data file. + +W: Use special bonds = 0,1,1 with bond style oxdna + +Most FENE models need this setting for the special_bonds command. + +W: FENE bond too long: %ld %g + +A FENE bond has stretched dangerously far. It's interaction strength +will be truncated to attempt to prevent the bond from blowing up. + +*/ diff --git a/src/USER-CGDNA/fix_nve_dot.cpp b/src/USER-CGDNA/fix_nve_dot.cpp new file mode 100644 index 0000000000..c387681259 --- /dev/null +++ b/src/USER-CGDNA/fix_nve_dot.cpp @@ -0,0 +1,212 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing author: Oliver Henrich (EPCC, University of Edinburgh) +------------------------------------------------------------------------- */ + +#include +#include +#include +#include "fix_nve_dot.h" +#include "math_extra.h" +#include "atom.h" +#include "atom_vec_ellipsoid.h" +#include "force.h" +#include "update.h" +#include "memory.h" +#include "error.h" + +using namespace LAMMPS_NS; +using namespace FixConst; +using namespace MathExtra; + +#define INERTIA 0.2 // moment of inertia prefactor for ellipsoid + +/* ---------------------------------------------------------------------- */ + +FixNVEDot::FixNVEDot(LAMMPS *lmp, int narg, char **arg) : + FixNVE(lmp, narg, arg) {} + +/* ---------------------------------------------------------------------- */ + +void FixNVEDot::init() +{ + avec = (AtomVecEllipsoid *) atom->style_match("ellipsoid"); + if (!avec) + error->all(FLERR,"Compute nve/dot requires atom style ellipsoid"); + + // check that all particles are finite-size ellipsoids + // no point particles allowed, spherical is OK + + int *ellipsoid = atom->ellipsoid; + int *mask = atom->mask; + int nlocal = atom->nlocal; + + for (int i = 0; i < nlocal; i++) + if (mask[i] & groupbit) + if (ellipsoid[i] < 0) + error->one(FLERR,"Fix nve/dot requires extended particles"); + + FixNVE::init(); +} + +/* ---------------------------------------------------------------------- */ + +void FixNVEDot::initial_integrate(int vflag) +{ + double *shape,*quat; + double fquat[4],conjqm[4],inertia[3]; + + AtomVecEllipsoid::Bonus *bonus = avec->bonus; + int *ellipsoid = atom->ellipsoid; + double **x = atom->x; + double **v = atom->v; + double **f = atom->f; + double **angmom = atom->angmom; + double **torque = atom->torque; + double *rmass = atom->rmass; + int *mask = atom->mask; + int nlocal = atom->nlocal; + if (igroup == atom->firstgroup) nlocal = atom->nfirst; + + // set timestep here since dt may have changed or come via rRESPA + + dt = update->dt; + dthlf = 0.5 * dt; + + for (int i = 0; i < nlocal; i++) + if (mask[i] & groupbit) { + + dthlfm = dthlf / rmass[i]; + quat = bonus[ellipsoid[i]].quat; + shape = bonus[ellipsoid[i]].shape; + + // update momentum by 1/2 step + v[i][0] += dthlfm * f[i][0]; + v[i][1] += dthlfm * f[i][1]; + v[i][2] += dthlfm * f[i][2]; + + // update position by full step + x[i][0] += dt * v[i][0]; + x[i][1] += dt * v[i][1]; + x[i][2] += dt * v[i][2]; + + // convert angular momentum and torque in space frame into + // quaternion 4-momentum and 1/2 of 4-torque in body frame + vec3_to_vec4(quat,angmom[i],conjqm); + conjqm[0] *= 2.0; + conjqm[1] *= 2.0; + conjqm[2] *= 2.0; + conjqm[3] *= 2.0; + vec3_to_vec4(quat,torque[i],fquat); + + // update quaternion 4-momentum by 1/2 step + conjqm[0] += dt * fquat[0]; + conjqm[1] += dt * fquat[1]; + conjqm[2] += dt * fquat[2]; + conjqm[3] += dt * fquat[3]; + + // principal moments of inertia + inertia[0] = INERTIA*rmass[i] * (shape[1]*shape[1]+shape[2]*shape[2]); + inertia[1] = INERTIA*rmass[i] * (shape[0]*shape[0]+shape[2]*shape[2]); + inertia[2] = INERTIA*rmass[i] * (shape[0]*shape[0]+shape[1]*shape[1]); + + // rotate quaternion and quaternion 4-momentum by full step + no_squish_rotate(3,conjqm,quat,inertia,dthlf); + no_squish_rotate(2,conjqm,quat,inertia,dthlf); + no_squish_rotate(1,conjqm,quat,inertia,dt); + no_squish_rotate(2,conjqm,quat,inertia,dthlf); + no_squish_rotate(3,conjqm,quat,inertia,dthlf); + + qnormalize(quat); + + // convert quaternion 4-momentum in body frame back to angular momentum in space frame + vec4_to_vec3(quat,conjqm,angmom[i]); + + angmom[i][0] *= 0.5; + angmom[i][1] *= 0.5; + angmom[i][2] *= 0.5; + + } +} + +/* ---------------------------------------------------------------------- */ + +void FixNVEDot::final_integrate() +{ + + double *shape,*quat; + double fquat[4],conjqm[4]; + double conjqm_dot_quat; + + AtomVecEllipsoid::Bonus *bonus = avec->bonus; + int *ellipsoid = atom->ellipsoid; + double **v = atom->v; + double **f = atom->f; + double **angmom = atom->angmom; + double **torque = atom->torque; + double *rmass = atom->rmass; + int *mask = atom->mask; + int nlocal = atom->nlocal; + if (igroup == atom->firstgroup) nlocal = atom->nfirst; + + // set timestep here since dt may have changed or come via rRESPA + + dt = update->dt; + dthlf = 0.5 * dt; + + for (int i = 0; i < nlocal; i++) + if (mask[i] & groupbit) { + + dthlfm = dthlf / rmass[i]; + quat = bonus[ellipsoid[i]].quat; + shape = bonus[ellipsoid[i]].shape; + + // update momentum + v[i][0] += dthlfm * f[i][0]; + v[i][1] += dthlfm * f[i][1]; + v[i][2] += dthlfm * f[i][2]; + + // convert angular momentum and torque in space frame into + // quaternion 4-momentum and 1/2 of 4-torque in body frame + vec3_to_vec4(quat,angmom[i],conjqm); + conjqm[0] *= 2.0; + conjqm[1] *= 2.0; + conjqm[2] *= 2.0; + conjqm[3] *= 2.0; + vec3_to_vec4(quat,torque[i],fquat); + + // update quaternion 4-momentum by 1/2 step + conjqm[0] += dt * fquat[0]; + conjqm[1] += dt * fquat[1]; + conjqm[2] += dt * fquat[2]; + conjqm[3] += dt * fquat[3]; + + // subtract component parallel to quaternion for improved numerical accuracy + conjqm_dot_quat = conjqm[0]*quat[0] + conjqm[1]*quat[1] + conjqm[2]*quat[2] + conjqm[3]*quat[3]; + + conjqm[0] -= conjqm_dot_quat * quat[0]; + conjqm[1] -= conjqm_dot_quat * quat[1]; + conjqm[2] -= conjqm_dot_quat * quat[2]; + conjqm[3] -= conjqm_dot_quat * quat[3]; + + // convert quaternion 4-momentum in body frame back to angular momentum in space frame + vec4_to_vec3(quat,conjqm,angmom[i]); + + angmom[i][0] *= 0.5; + angmom[i][1] *= 0.5; + angmom[i][2] *= 0.5; + + } +} diff --git a/src/USER-CGDNA/fix_nve_dot.h b/src/USER-CGDNA/fix_nve_dot.h new file mode 100644 index 0000000000..f09c8e68e2 --- /dev/null +++ b/src/USER-CGDNA/fix_nve_dot.h @@ -0,0 +1,68 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef FIX_CLASS + +FixStyle(nve/dot,FixNVEDot) + +#else + +#ifndef LMP_FIX_NVE_DOT_H +#define LMP_FIX_NVE_DOT_H + +#include "fix_nve.h" + +namespace LAMMPS_NS { + +class FixNVEDot : public FixNVE { + public: + FixNVEDot(class LAMMPS *, int, char **); + void init(); + void initial_integrate(int); + void final_integrate(); + + private: + double dt,dthlf,dthlfm; + class AtomVecEllipsoid *avec; + // conversion from 3-vector in space frame to 4-vector in body frame + inline void vec3_to_vec4(const double * q, const double * v3, double * v4) + { + v4[0] = -q[1]*v3[0] - q[2]*v3[1] - q[3]*v3[2]; + v4[1] = q[0]*v3[0] + q[3]*v3[1] - q[2]*v3[2]; + v4[2] = -q[3]*v3[0] + q[0]*v3[1] + q[1]*v3[2]; + v4[3] = q[2]*v3[0] - q[1]*v3[1] + q[0]*v3[2]; + } + // conversion from 4-vector in body frame to 3-vector in space frame + inline void vec4_to_vec3(const double * q, const double * v4, double * v3) + { + v3[0] = -q[1]*v4[0] + q[0]*v4[1] - q[3]*v4[2] + q[2]*v4[3]; + v3[1] = -q[2]*v4[0] + q[3]*v4[1] + q[0]*v4[2] - q[1]*v4[3]; + v3[2] = -q[3]*v4[0] - q[2]*v4[1] + q[1]*v4[2] + q[0]*v4[3]; + } +}; + +} +#endif +#endif + +/* ERROR/WARNING messages: + +E: Compute nve/dot requires atom style ellipsoid + +Self-explanatory. + +E: Fix nve/dot requires extended particles + +This fix can only be used for particles with a shape setting. + +*/ diff --git a/src/USER-CGDNA/fix_nve_dotc_langevin.cpp b/src/USER-CGDNA/fix_nve_dotc_langevin.cpp new file mode 100644 index 0000000000..b26132950f --- /dev/null +++ b/src/USER-CGDNA/fix_nve_dotc_langevin.cpp @@ -0,0 +1,330 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing author: Oliver Henrich (EPCC, University of Edinburgh) +------------------------------------------------------------------------- */ + +#include +#include +#include +#include "fix_nve_dotc_langevin.h" +#include "math_extra.h" +#include "atom.h" +#include "atom_vec_ellipsoid.h" +#include "force.h" +#include "update.h" +#include "comm.h" +#include "random_mars.h" +#include "memory.h" +#include "error.h" + +using namespace LAMMPS_NS; +using namespace FixConst; +using namespace MathExtra; + +#define INERTIA 0.2 // moment of inertia prefactor for ellipsoid + +/* ---------------------------------------------------------------------- */ + +FixNVEDotcLangevin::FixNVEDotcLangevin(LAMMPS *lmp, int narg, char **arg) : + FixNVE(lmp, narg, arg) +{ + if (narg != 9) error->all(FLERR,"Illegal fix nve/dotc/langevin command"); + + t_start = force->numeric(FLERR,arg[3]); + t_target = t_start; + t_stop = force->numeric(FLERR,arg[4]); + t_period = force->numeric(FLERR,arg[5]); + if (t_period <= 0.0) error->all(FLERR,"Fix nve/dotc/langevin period must be > 0.0"); + gamma = 1.0/t_period; + seed = force->inumeric(FLERR,arg[6]); + if (seed <= 0) error->all(FLERR,"Illegal fix nve/dotc/langevin command"); + + if (strcmp(arg[7],"angmom") == 0) { + if (9 > narg) error->all(FLERR,"Illegal fix nve/dotc/langevin command"); + if (strcmp(arg[8],"no") == 0) { + ascale = 0.0; + Gamma = 0.0; + } + else { + ascale = force->numeric(FLERR,arg[8]); + Gamma = gamma * ascale; + } + + } + + // initialize Marsaglia RNG with processor-unique seed + + random = new RanMars(lmp,seed + comm->me); + +} + +/* ---------------------------------------------------------------------- */ + +FixNVEDotcLangevin::~FixNVEDotcLangevin() +{ + + delete random; + +} + + +/* ---------------------------------------------------------------------- */ + +void FixNVEDotcLangevin::init() +{ + + int *ellipsoid = atom->ellipsoid; + int *mask = atom->mask; + int nlocal = atom->nlocal; + + avec = (AtomVecEllipsoid *) atom->style_match("ellipsoid"); + + if (!avec) + error->all(FLERR,"Fix nve/dotc/langevin requires atom style ellipsoid"); + + for (int i = 0; i < nlocal; i++) + if (mask[i] & groupbit) + if (ellipsoid[i] < 0) + error->one(FLERR,"Fix nve/dotc/langevin requires extended particles"); + + + // set prefactor + gfactor1 = exp(-gamma*update->dt); + + // set square root of temperature + compute_target(); + + FixNVE::init(); +} + +/* ---------------------------------------------------------------------- + set current t_target and t_sqrt +------------------------------------------------------------------------- */ + +void FixNVEDotcLangevin::compute_target() +{ + double delta = update->ntimestep - update->beginstep; + if (delta != 0.0) delta /= update->endstep - update->beginstep; + + // Only homogeneous temperature supported + t_target = t_start + delta * (t_stop-t_start); + tsqrt = sqrt(t_target); + +} + + +/* ---------------------------------------------------------------------- */ + +void FixNVEDotcLangevin::initial_integrate(int vflag) +{ + double *shape,*quat; + double fquat[4],conjqm[4],inertia[3]; + double slq_conjqm[3]; + + AtomVecEllipsoid::Bonus *bonus = avec->bonus; + int *ellipsoid = atom->ellipsoid; + double **x = atom->x; + double **v = atom->v; + double **f = atom->f; + double **angmom = atom->angmom; + double **torque = atom->torque; + double *rmass = atom->rmass; + int *mask = atom->mask; + int nlocal = atom->nlocal; + + if (igroup == atom->firstgroup) nlocal = atom->nfirst; + + // set timestep here since dt may have changed or come via rRESPA + + dt = update->dt; + dthlf = 0.5 * dt; + dtqrt = 0.25 * dt; + + // set square root of temperature + compute_target(); + + for (int i = 0; i < nlocal; i++) + if (mask[i] & groupbit) { + + dthlfm = dthlf / rmass[i]; + quat = bonus[ellipsoid[i]].quat; + shape = bonus[ellipsoid[i]].shape; + + // update momentum by 1/2 step + v[i][0] += dthlfm * f[i][0]; + v[i][1] += dthlfm * f[i][1]; + v[i][2] += dthlfm * f[i][2]; + + // update position by 1/2 step + x[i][0] += dthlf * v[i][0]; + x[i][1] += dthlf * v[i][1]; + x[i][2] += dthlf * v[i][2]; + + // convert angular momentum and torque in space frame into + // quaternion 4-momentum and 1/2 of 4-torque in body frame + vec3_to_vec4(quat,angmom[i],conjqm); + conjqm[0] *= 2.0; + conjqm[1] *= 2.0; + conjqm[2] *= 2.0; + conjqm[3] *= 2.0; + vec3_to_vec4(quat,torque[i],fquat); + + // update quaternion 4-momentum by 1/2 step + conjqm[0] += dt * fquat[0]; + conjqm[1] += dt * fquat[1]; + conjqm[2] += dt * fquat[2]; + conjqm[3] += dt * fquat[3]; + + // principal moments of inertia + inertia[0] = INERTIA*rmass[i] * (shape[1]*shape[1]+shape[2]*shape[2]); + inertia[1] = INERTIA*rmass[i] * (shape[0]*shape[0]+shape[2]*shape[2]); + inertia[2] = INERTIA*rmass[i] * (shape[0]*shape[0]+shape[1]*shape[1]); + + M = inertia[0]*inertia[1]*inertia[2]; + M /= inertia[1]*inertia[2]+inertia[0]*inertia[2]+inertia[0]*inertia[1]; + + // set prefactors + // factors 12 and 48 reflect the variance of the uniform distribution: + // var = 1/12*(b-a)^2 + gfactor2 = sqrt(12.0*(1.0-gfactor1*gfactor1)/rmass[i])*tsqrt; + + gfactor3[0] = exp(-Gamma*M*dt/inertia[0]); + gfactor3[1] = exp(-Gamma*M*dt/inertia[1]); + gfactor3[2] = exp(-Gamma*M*dt/inertia[2]); + + gfactor4[0] = sqrt(48.0*inertia[0]*(1.0-gfactor3[0]*gfactor3[0]))*tsqrt; + gfactor4[1] = sqrt(48.0*inertia[1]*(1.0-gfactor3[1]*gfactor3[1]))*tsqrt; + gfactor4[2] = sqrt(48.0*inertia[2]*(1.0-gfactor3[2]*gfactor3[2]))*tsqrt; + + // rotate quaternion and quaternion 4-momentum by 1/2 step + no_squish_rotate(3,conjqm,quat,inertia,dtqrt); + no_squish_rotate(2,conjqm,quat,inertia,dtqrt); + no_squish_rotate(1,conjqm,quat,inertia,dthlf); + no_squish_rotate(2,conjqm,quat,inertia,dtqrt); + no_squish_rotate(3,conjqm,quat,inertia,dtqrt); + + // apply stochastic force to velocities + v[i][0] = v[i][0] * gfactor1 + gfactor2 * (random->uniform()-0.5); + v[i][1] = v[i][1] * gfactor1 + gfactor2 * (random->uniform()-0.5); + v[i][2] = v[i][2] * gfactor1 + gfactor2 * (random->uniform()-0.5); + + // update position by 1/2 step + x[i][0] += dthlf * v[i][0]; + x[i][1] += dthlf * v[i][1]; + x[i][2] += dthlf * v[i][2]; + + // apply stochastic force to quaternion 4-momentum + slq_conjqm[0] = -quat[1]*conjqm[0] + quat[0]*conjqm[1] + quat[3]*conjqm[2] - quat[2]*conjqm[3]; + slq_conjqm[1] = -quat[2]*conjqm[0] - quat[3]*conjqm[1] + quat[0]*conjqm[2] + quat[1]*conjqm[3]; + slq_conjqm[2] = -quat[3]*conjqm[0] + quat[2]*conjqm[1] - quat[1]*conjqm[2] + quat[0]*conjqm[3]; + + gfactor5[0] = gfactor3[0] * slq_conjqm[0] + gfactor4[0] * (random->uniform()-0.5); + gfactor5[1] = gfactor3[1] * slq_conjqm[1] + gfactor4[1] * (random->uniform()-0.5); + gfactor5[2] = gfactor3[2] * slq_conjqm[2] + gfactor4[2] * (random->uniform()-0.5); + + conjqm[0] = -quat[1] * gfactor5[0] - quat[2] * gfactor5[1] - quat[3] * gfactor5[2]; + conjqm[1] = quat[0] * gfactor5[0] - quat[3] * gfactor5[1] + quat[2] * gfactor5[2]; + conjqm[2] = quat[3] * gfactor5[0] + quat[0] * gfactor5[1] - quat[1] * gfactor5[2]; + conjqm[3] = -quat[2] * gfactor5[0] + quat[1] * gfactor5[1] + quat[0] * gfactor5[2]; + + // rotate quaternion and quaternion 4-momentum by 1/2 step + no_squish_rotate(3,conjqm,quat,inertia,dtqrt); + no_squish_rotate(2,conjqm,quat,inertia,dtqrt); + no_squish_rotate(1,conjqm,quat,inertia,dthlf); + no_squish_rotate(2,conjqm,quat,inertia,dtqrt); + no_squish_rotate(3,conjqm,quat,inertia,dtqrt); + qnormalize(quat); + + // convert quaternion 4-momentum in body frame back to angular momentum in space frame + vec4_to_vec3(quat,conjqm,angmom[i]); + + angmom[i][0] *= 0.5; + angmom[i][1] *= 0.5; + angmom[i][2] *= 0.5; + + } + +} + +/* ---------------------------------------------------------------------- */ + +void FixNVEDotcLangevin::final_integrate() +{ + + double *shape,*quat; + double fquat[4],conjqm[4]; + double conjqm_dot_quat; + + AtomVecEllipsoid::Bonus *bonus = avec->bonus; + int *ellipsoid = atom->ellipsoid; + double **v = atom->v; + double **f = atom->f; + double **angmom = atom->angmom; + double **torque = atom->torque; + double *rmass = atom->rmass; + int *mask = atom->mask; + int nlocal = atom->nlocal; + if (igroup == atom->firstgroup) nlocal = atom->nfirst; + + // set timestep here since dt may have changed or come via rRESPA + + dt = update->dt; + dthlf = 0.5 * dt; + + for (int i = 0; i < nlocal; i++) + if (mask[i] & groupbit) { + + dthlfm = dthlf / rmass[i]; + quat = bonus[ellipsoid[i]].quat; + shape = bonus[ellipsoid[i]].shape; + + // update momentum by 1/2 step + v[i][0] += dthlfm * f[i][0]; + v[i][1] += dthlfm * f[i][1]; + v[i][2] += dthlfm * f[i][2]; + + // convert angular momentum and torque in space frame into + // quaternion 4-momentum and 1/2 of 4-torque in body frame + vec3_to_vec4(quat,angmom[i],conjqm); + conjqm[0] *= 2.0; + conjqm[1] *= 2.0; + conjqm[2] *= 2.0; + conjqm[3] *= 2.0; + vec3_to_vec4(quat,torque[i],fquat); + + // update quaternion 4-momentum by 1/2 step + conjqm[0] += dt * fquat[0]; + conjqm[1] += dt * fquat[1]; + conjqm[2] += dt * fquat[2]; + conjqm[3] += dt * fquat[3]; + + // subtract component parallel to quaternion for improved numerical accuracy + + conjqm_dot_quat = conjqm[0]*quat[0] + conjqm[1]*quat[1] + conjqm[2]*quat[2] + conjqm[3]*quat[3]; + + conjqm[0] -= conjqm_dot_quat * quat[0]; + conjqm[1] -= conjqm_dot_quat * quat[1]; + conjqm[2] -= conjqm_dot_quat * quat[2]; + conjqm[3] -= conjqm_dot_quat * quat[3]; + + // convert quaternion 4-momentum in body frame back to angular momentum in space frame + vec4_to_vec3(quat,conjqm,angmom[i]); + + angmom[i][0] *= 0.5; + angmom[i][1] *= 0.5; + angmom[i][2] *= 0.5; + + } +} diff --git a/src/USER-CGDNA/fix_nve_dotc_langevin.h b/src/USER-CGDNA/fix_nve_dotc_langevin.h new file mode 100644 index 0000000000..09715d3c2f --- /dev/null +++ b/src/USER-CGDNA/fix_nve_dotc_langevin.h @@ -0,0 +1,77 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef FIX_CLASS + +FixStyle(nve/dotc/langevin,FixNVEDotcLangevin) + +#else + +#ifndef LMP_FIX_NVE_DOTC_LANGEVIN_H +#define LMP_FIX_NVE_DOTC_LANGEVIN_H + +#include "fix_nve.h" + +namespace LAMMPS_NS { + +class FixNVEDotcLangevin : public FixNVE { + public: + FixNVEDotcLangevin(class LAMMPS *, int, char **); + virtual ~FixNVEDotcLangevin(); + void init(); + void initial_integrate(int); + void final_integrate(); + + private: + double dt,dthlf,dthlfm,dtqrt; + // conversion from 3-vector in space frame to 4-vector in body frame + inline void vec3_to_vec4(const double * q, const double * v3, double * v4) + { + v4[0] = -q[1]*v3[0] - q[2]*v3[1] - q[3]*v3[2]; + v4[1] = q[0]*v3[0] + q[3]*v3[1] - q[2]*v3[2]; + v4[2] = -q[3]*v3[0] + q[0]*v3[1] + q[1]*v3[2]; + v4[3] = q[2]*v3[0] - q[1]*v3[1] + q[0]*v3[2]; + } + // conversion from 4-vector in body frame to 3-vector in space frame + inline void vec4_to_vec3(const double * q, const double * v4, double * v3) + { + v3[0] = -q[1]*v4[0] + q[0]*v4[1] - q[3]*v4[2] + q[2]*v4[3]; + v3[1] = -q[2]*v4[0] + q[3]*v4[1] + q[0]*v4[2] - q[1]*v4[3]; + v3[2] = -q[3]*v4[0] - q[2]*v4[1] + q[1]*v4[2] + q[0]*v4[3]; + } + protected: + int seed; + class AtomVecEllipsoid *avec; + double t_start,t_stop,t_period,t_target,tsqrt; + double gamma,Gamma,ascale; + double M,gfactor1,gfactor2; + double gfactor3[3],gfactor4[3],gfactor5[3]; + class RanMars *random; + void compute_target(); +}; + +} +#endif +#endif + +/* ERROR/WARNING messages: + +E: Compute nve/dotc/langevin requires atom style ellipsoid + +Self-explanatory. + +E: Fix nve/dotc/langevin requires extended particles + +This fix can only be used for particles with a shape setting. + +*/ diff --git a/src/USER-CGDNA/mf_oxdna.h b/src/USER-CGDNA/mf_oxdna.h new file mode 100644 index 0000000000..56be0f7217 --- /dev/null +++ b/src/USER-CGDNA/mf_oxdna.h @@ -0,0 +1,261 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ +/* ---------------------------------------------------------------------- + Contributing author: Oliver Henrich (EPCC, University of Edinburgh) +------------------------------------------------------------------------- */ + +#ifndef MF_OXDNA_H +#define MF_OXDNA_H + +#include +#include "math_extra.h" + +namespace MFOxdna { + + inline double F1(double, double, double, double, double, double, double, double, double, double, double); + inline double DF1(double, double, double, double, double, double, double, double, double, double); + inline double F2(double, double, double, double, double, double, double, double, double, double); + inline double DF2(double, double, double, double, double, double, double, double, double); + inline double F3(double, double, double, double, double, double, double, double &); + inline double F4(double, double, double, double, double, double); + inline double DF4(double, double, double, double, double, double); + inline double F5(double, double, double, double, double); + inline double DF5(double, double, double, double, double); + inline double is_3pto5p(const double *, const double *); + +} + +/* ---------------------------------------------------------------------- + f1 modulation factor +------------------------------------------------------------------------- */ +inline double MFOxdna::F1(double r, double eps, double a, double cut_0, + double cut_lc, double cut_hc, double cut_lo, double cut_hi, + double b_lo, double b_hi, double shift) +{ + + if (r > cut_hc) { + return 0.0; + } + else if (r > cut_hi) { + return eps * b_hi * (r-cut_hc) * (r-cut_hc); + } + else if (r > cut_lo) { + double tmp = 1 - exp(-(r-cut_0) * a); + return eps * tmp * tmp - shift; + } + else if (r > cut_lc) { + return eps * b_lo * (r-cut_lc) * (r-cut_lc); + } + else { + return 0.0; + } + +} + +/* ---------------------------------------------------------------------- + derivative of f1 modulation factor +------------------------------------------------------------------------- */ +inline double MFOxdna::DF1(double r, double eps, double a, double cut_0, + double cut_lc, double cut_hc, double cut_lo, double cut_hi, + double b_lo, double b_hi) +{ + + if (r > cut_hc) { + return 0.0; + } + else if (r > cut_hi) { + return 2 * eps * b_hi * (1 - cut_hc / r); + } + else if (r > cut_lo) { + double tmp = exp(-(r-cut_0) * a); + return 2 * eps * (1 - tmp) * tmp * a / r; + } + else if (r > cut_lc) { + return 2 * eps * b_lo * (1 - cut_lc / r); + } + else { + return 0.0; + } + +} + +/* ---------------------------------------------------------------------- + f2 modulation factor +------------------------------------------------------------------------- */ +inline double MFOxdna::F2(double r, double k, double cut_0, + double cut_lc, double cut_hc, double cut_lo, double cut_hi, + double b_lo, double b_hi, double cut_c) +{ + + if(r < cut_lc || r > cut_hc){ + return 0; + } + else if(r < cut_lo){ + return k * b_lo * (cut_lc - r)*(cut_lc-r); + } + else if(r < cut_hi){ + return k * 0.5 * ((r - cut_0)*(r-cut_0) - (cut_0 - cut_c)*(cut_0 - cut_c)); + } + else{ + return k * b_hi * (cut_hc - r) * (cut_hc - r); + } + +} + +/* ---------------------------------------------------------------------- + derivative of f2 modulation factor +------------------------------------------------------------------------- */ +inline double MFOxdna::DF2(double r, double k, double cut_0, + double cut_lc, double cut_hc, double cut_lo, double cut_hi, + double b_lo, double b_hi) +{ + if(r < cut_lc || r > cut_hc){ + return 0; + } + else if(r < cut_lo){ + return 2*k * b_lo * (r - cut_lc); + } + else if(r < cut_hi){ + return k * (r - cut_0); + } + else{ + return 2*k * b_hi * (r - cut_hc); + } + +} + +/* ---------------------------------------------------------------------- + f3 modulation factor, force and energy calculation +------------------------------------------------------------------------- */ +inline double MFOxdna::F3(double rsq, double cutsq_ast, double cut_c, + double lj1, double lj2, double eps, double b, double & fpair) +{ + double evdwl = 0.0; + + if (rsq < cutsq_ast) { + double r2inv = 1.0/rsq; + double r6inv = r2inv*r2inv*r2inv; + fpair = r2inv*r6inv*(12*lj1*r6inv - 6*lj2); + evdwl = r6inv*(lj1*r6inv-lj2); + } + else { + double r = sqrt(rsq); + double rinv = 1.0/r; + fpair = 2*eps*b*(cut_c*rinv - 1); + evdwl = eps*b*(cut_c-r)*(cut_c-r); + } + return evdwl; +} + +/* ---------------------------------------------------------------------- + f4 modulation factor +------------------------------------------------------------------------- */ +inline double MFOxdna::F4(double theta, double a, double theta_0, + double dtheta_ast, double b, double dtheta_c) +{ + double dtheta = theta-theta_0; + + if (fabs(dtheta) > dtheta_c) { + return 0.0; + } + else if (dtheta > dtheta_ast) { + return b * (dtheta-dtheta_c)*(dtheta-dtheta_c); + } + else if(dtheta > -dtheta_ast) { + return 1 - a * dtheta*dtheta; + } + else { + return b * (dtheta+dtheta_c)*(dtheta+dtheta_c); + } + +} + +/* ---------------------------------------------------------------------- + derivative of f4 modulation factor + + NOTE: We handle the sin(theta) factor from the partial derivative + of d(cos(theta))/dtheta externally. The reason for this is + because the sign of DF4 depends on the sign of theta in the + function call. It is also more efficient to store sin(theta). +------------------------------------------------------------------------- */ +inline double MFOxdna::DF4(double theta, double a, double theta_0, + double dtheta_ast, double b, double dtheta_c) +{ + double dtheta = theta-theta_0; + + if (fabs(dtheta) > dtheta_c) { + return 0.0; + } + else if (dtheta > dtheta_ast) { + return 2*b* (dtheta-dtheta_c); + } + else if (dtheta > -dtheta_ast) { + return -2*a * dtheta; + } + else { + return 2*b* (dtheta+dtheta_c); + } + +} + +/* ---------------------------------------------------------------------- + f5 modulation factor +------------------------------------------------------------------------- */ +inline double MFOxdna::F5(double x, double a, double x_ast, + double b, double x_c) +{ + + if (x >= 0) { + return 1.0; + } + else if (x > x_ast) { + return 1 - a * x * x; + } + else if (x > x_c) { + return b * (x-x_c) * (x-x_c); + } + else { + return 0.0; + } +} + +/* ---------------------------------------------------------------------- + derivative of f5 modulation factor +------------------------------------------------------------------------- */ +inline double MFOxdna::DF5(double x, double a, double x_ast, + double b, double x_c) +{ + if(x >= 0) { + return 0.0; + } + else if (x > x_ast) { + return -2 * a * x; + } + else if(x > x_c) { + return 2 * b * (x-x_c); + } + else { + return 0.0; + } + return 0; +} + +/* ---------------------------------------------------------------------- + test for directionality by projecting base normal n onto delr, + returns 1 if nucleotide a to nucleotide b is 3' to 5', otherwise -1 +------------------------------------------------------------------------- */ +inline double MFOxdna::is_3pto5p(const double * delr, const double * n) +{ + return copysign(1.0,MathExtra::dot3(delr,n)); +} +#endif diff --git a/src/USER-CGDNA/pair_oxdna_coaxstk.cpp b/src/USER-CGDNA/pair_oxdna_coaxstk.cpp new file mode 100644 index 0000000000..43cbe82b86 --- /dev/null +++ b/src/USER-CGDNA/pair_oxdna_coaxstk.cpp @@ -0,0 +1,1223 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ +/* ---------------------------------------------------------------------- + Contributing author: Oliver Henrich (EPCC, University of Edinburgh) +------------------------------------------------------------------------- */ + +#include "math.h" +#include "stdio.h" +#include "stdlib.h" +#include "string.h" +#include "pair_oxdna_coaxstk.h" +#include "mf_oxdna.h" +#include "atom.h" +#include "comm.h" +#include "force.h" +#include "neighbor.h" +#include "neigh_list.h" +#include "neigh_request.h" +#include "update.h" +#include "integrate.h" +#include "math_const.h" +#include "memory.h" +#include "error.h" +#include "atom_vec_ellipsoid.h" +#include "math_extra.h" + +using namespace LAMMPS_NS; +using namespace MathConst; +using namespace MFOxdna; + +/* ---------------------------------------------------------------------- */ + +PairOxdnaCoaxstk::PairOxdnaCoaxstk(LAMMPS *lmp) : Pair(lmp) +{ + single_enable = 0; + writedata = 1; +} + +/* ---------------------------------------------------------------------- */ + +PairOxdnaCoaxstk::~PairOxdnaCoaxstk() +{ + if (allocated) { + + memory->destroy(setflag); + memory->destroy(cutsq); + + memory->destroy(k_cxst); + memory->destroy(cut_cxst_0); + memory->destroy(cut_cxst_c); + memory->destroy(cut_cxst_lo); + memory->destroy(cut_cxst_hi); + memory->destroy(cut_cxst_lc); + memory->destroy(cut_cxst_hc); + memory->destroy(b_cxst_lo); + memory->destroy(b_cxst_hi); + + memory->destroy(a_cxst1); + memory->destroy(theta_cxst1_0); + memory->destroy(dtheta_cxst1_ast); + memory->destroy(b_cxst1); + memory->destroy(dtheta_cxst1_c); + + memory->destroy(a_cxst4); + memory->destroy(theta_cxst4_0); + memory->destroy(dtheta_cxst4_ast); + memory->destroy(b_cxst4); + memory->destroy(dtheta_cxst4_c); + + memory->destroy(a_cxst5); + memory->destroy(theta_cxst5_0); + memory->destroy(dtheta_cxst5_ast); + memory->destroy(b_cxst5); + memory->destroy(dtheta_cxst5_c); + + memory->destroy(a_cxst6); + memory->destroy(theta_cxst6_0); + memory->destroy(dtheta_cxst6_ast); + memory->destroy(b_cxst6); + memory->destroy(dtheta_cxst6_c); + + memory->destroy(a_cxst3p); + memory->destroy(cosphi_cxst3p_ast); + memory->destroy(b_cxst3p); + memory->destroy(cosphi_cxst3p_c); + memory->destroy(a_cxst4p); + memory->destroy(cosphi_cxst4p_ast); + memory->destroy(b_cxst4p); + memory->destroy(cosphi_cxst4p_c); + + } +} + +/* ---------------------------------------------------------------------- + compute function for oxDNA pair interactions + st=stacking site +------------------------------------------------------------------------- */ + +void PairOxdnaCoaxstk::compute(int eflag, int vflag) +{ + + double delf[3],delt[3],delta[3],deltb[3]; // force, torque increment; + double evdwl,fpair,finc,tpair,factor_lj; + double v1tmp[3],v2tmp[3],v3tmp[3]; + double delr_ss[3],delr_ss_norm[3],rsq_ss,r_ss,rinv_ss; + double delr_st[3],delr_st_norm[3],rsq_st,r_st,rinv_st; + double theta1,theta1p,t1dir[3],cost1; + double theta4,t4dir[3],cost4; + double theta5,theta5p,t5dir[3],cost5; + double theta6,theta6p,t6dir[3],cost6; + double cosphi3; + + double gamma,gammacub,rinv_ss_cub,fac; + double aybx,azbx,rax,ray,raz,rbx; + double dcdr,dcdrbx; + double dcdaxbx,dcdaybx,dcdazbx; + double dcdrax,dcdray,dcdraz; + + // distances COM-backbone site, COM-stacking site + double d_cs=-0.24, d_cst=0.5; + // vectors COM-backbone site, COM-stacking site in lab frame + double ra_cs[3],ra_cst[3]; + double rb_cs[3],rb_cst[3]; + + // quaternions and Cartesian unit vectors in lab frame + double *qa,ax[3],ay[3],az[3]; + double *qb,bx[3],by[3],bz[3]; + + double **x = atom->x; + double **f = atom->f; + double **torque = atom->torque; + int *type = atom->type; + + int nlocal = atom->nlocal; + int newton_pair = force->newton_pair; + int *alist,*blist,*numneigh,**firstneigh; + double *special_lj = force->special_lj; + + AtomVecEllipsoid *avec = (AtomVecEllipsoid *) atom->style_match("ellipsoid"); + AtomVecEllipsoid::Bonus *bonus = avec->bonus; + + int a,b,ia,ib,anum,bnum,atype,btype; + + double f2,f4t1,f4t4,f4t5,f4t6,f5c3; + double df2,df4t1,df4t4,df4t5,df4t6,df5c3,rsint; + + evdwl = 0.0; + if (eflag || vflag) ev_setup(eflag,vflag); + else evflag = vflag_fdotr = 0; + + anum = list->inum; + alist = list->ilist; + numneigh = list->numneigh; + firstneigh = list->firstneigh; + + // loop over pair interaction neighbours of my atoms + + for (ia = 0; ia < anum; ia++) { + + a = alist[ia]; + atype = type[a]; + + qa=bonus[a].quat; + MathExtra::q_to_exyz(qa,ax,ay,az); + + // vector COM a - stacking site a + ra_cst[0] = d_cst*ax[0]; + ra_cst[1] = d_cst*ax[1]; + ra_cst[2] = d_cst*ax[2]; + + // vector COM a - backbone site a + ra_cs[0] = d_cs*ax[0]; + ra_cs[1] = d_cs*ax[1]; + ra_cs[2] = d_cs*ax[2]; + + blist = firstneigh[a]; + bnum = numneigh[a]; + + for (ib = 0; ib < bnum; ib++) { + + b = blist[ib]; + factor_lj = special_lj[sbmask(b)]; // = 0 for nearest neighbours + b &= NEIGHMASK; + + btype = type[b]; + + qb=bonus[b].quat; + MathExtra::q_to_exyz(qb,bx,by,bz); + + // vector COM b - stacking site b + rb_cst[0] = d_cst*bx[0]; + rb_cst[1] = d_cst*bx[1]; + rb_cst[2] = d_cst*bx[2]; + + // vector stacking site b to a + delr_st[0] = x[a][0] + ra_cst[0] - x[b][0] - rb_cst[0]; + delr_st[1] = x[a][1] + ra_cst[1] - x[b][1] - rb_cst[1]; + delr_st[2] = x[a][2] + ra_cst[2] - x[b][2] - rb_cst[2]; + + rsq_st = delr_st[0]*delr_st[0] + delr_st[1]*delr_st[1] + delr_st[2]*delr_st[2]; + r_st = sqrt(rsq_st); + rinv_st = 1.0/r_st; + + delr_st_norm[0] = delr_st[0] * rinv_st; + delr_st_norm[1] = delr_st[1] * rinv_st; + delr_st_norm[2] = delr_st[2] * rinv_st; + + // vector COM b - backbone site b + rb_cs[0] = d_cs*bx[0]; + rb_cs[1] = d_cs*bx[1]; + rb_cs[2] = d_cs*bx[2]; + + // vector backbone site b to a + delr_ss[0] = (x[a][0] + ra_cs[0] - x[b][0] - rb_cs[0]); + delr_ss[1] = (x[a][1] + ra_cs[1] - x[b][1] - rb_cs[1]); + delr_ss[2] = (x[a][2] + ra_cs[2] - x[b][2] - rb_cs[2]); + + rsq_ss = delr_ss[0]*delr_ss[0] + delr_ss[1]*delr_ss[1] + delr_ss[2]*delr_ss[2]; + r_ss = sqrt(rsq_ss); + rinv_ss = 1.0/r_ss; + + delr_ss_norm[0] = delr_ss[0] * rinv_ss; + delr_ss_norm[1] = delr_ss[1] * rinv_ss; + delr_ss_norm[2] = delr_ss[2] * rinv_ss; + + cost1 = -1.0*MathExtra::dot3(ax,bx); + if (cost1 > 1.0) cost1 = 1.0; + if (cost1 < -1.0) cost1 = -1.0; + theta1 = acos(cost1); + theta1p = 2 * MY_PI - theta1; + + f4t1 = F4(theta1, a_cxst1[atype][btype], theta_cxst1_0[atype][btype], dtheta_cxst1_ast[atype][btype], + b_cxst1[atype][btype], dtheta_cxst1_c[atype][btype]) + + F4(theta1p, a_cxst1[atype][btype], theta_cxst1_0[atype][btype], dtheta_cxst1_ast[atype][btype], + b_cxst1[atype][btype], dtheta_cxst1_c[atype][btype]); + + // early rejection criterium + if (f4t1) { + + cost4 = MathExtra::dot3(az,bz); + if (cost4 > 1.0) cost4 = 1.0; + if (cost4 < -1.0) cost4 = -1.0; + theta4 = acos(cost4); + + f4t4 = F4(theta4, a_cxst4[atype][btype], theta_cxst4_0[atype][btype], dtheta_cxst4_ast[atype][btype], + b_cxst4[atype][btype], dtheta_cxst4_c[atype][btype]); + + // early rejection criterium + if (f4t4) { + + cost5 = MathExtra::dot3(delr_st_norm,az); + if (cost5 > 1.0) cost5 = 1.0; + if (cost5 < -1.0) cost5 = -1.0; + theta5 = acos(cost5); + theta5p = MY_PI - theta5; + + f4t5 = F4(theta5, a_cxst5[atype][btype], theta_cxst5_0[atype][btype], dtheta_cxst5_ast[atype][btype], + b_cxst5[atype][btype], dtheta_cxst5_c[atype][btype]) + + F4(theta5p, a_cxst5[atype][btype], theta_cxst5_0[atype][btype], dtheta_cxst5_ast[atype][btype], + b_cxst5[atype][btype], dtheta_cxst5_c[atype][btype]); + + // early rejection criterium + if (f4t5) { + + cost6 = MathExtra::dot3(delr_st_norm,bz); + if (cost6 > 1.0) cost6 = 1.0; + if (cost6 < -1.0) cost6 = -1.0; + theta6 = acos(cost6); + theta6p = MY_PI - theta6; + + f4t6 = F4(theta6, a_cxst6[atype][btype], theta_cxst6_0[atype][btype], dtheta_cxst6_ast[atype][btype], + b_cxst6[atype][btype], dtheta_cxst6_c[atype][btype]) + + F4(theta6p, a_cxst6[atype][btype], theta_cxst6_0[atype][btype], dtheta_cxst6_ast[atype][btype], + b_cxst6[atype][btype], dtheta_cxst6_c[atype][btype]); + + MathExtra::cross3(delr_ss_norm,ax,v1tmp); + cosphi3 = MathExtra::dot3(delr_st_norm,v1tmp); + if (cosphi3 > 1.0) cosphi3 = 1.0; + if (cosphi3 < -1.0) cosphi3 = -1.0; + + f2 = F2(r_st, k_cxst[atype][btype], cut_cxst_0[atype][btype], + cut_cxst_lc[atype][btype], cut_cxst_hc[atype][btype], cut_cxst_lo[atype][btype], cut_cxst_hi[atype][btype], + b_cxst_lo[atype][btype], b_cxst_hi[atype][btype], cut_cxst_c[atype][btype]); + + + f5c3 = F5(cosphi3, a_cxst3p[atype][btype], cosphi_cxst3p_ast[atype][btype], b_cxst3p[atype][btype], + cosphi_cxst3p_c[atype][btype]); + + evdwl = f2 * f4t1 * f4t4 * f4t5 * f4t6 * f5c3 * f5c3 * factor_lj; + + // early rejection criterium + if (evdwl) { + + df2 = DF2(r_st, k_cxst[atype][btype], cut_cxst_0[atype][btype], + cut_cxst_lc[atype][btype], cut_cxst_hc[atype][btype], cut_cxst_lo[atype][btype], cut_cxst_hi[atype][btype], + b_cxst_lo[atype][btype], b_cxst_hi[atype][btype]); + + rsint = 1.0/sin(theta1); + df4t1 = DF4(theta1, a_cxst1[atype][btype], theta_cxst1_0[atype][btype], dtheta_cxst1_ast[atype][btype], + b_cxst1[atype][btype], dtheta_cxst1_c[atype][btype])*rsint - + DF4(theta1p, a_cxst1[atype][btype], theta_cxst1_0[atype][btype], dtheta_cxst1_ast[atype][btype], + b_cxst1[atype][btype], dtheta_cxst1_c[atype][btype])*rsint; + + df4t4 = DF4(theta4, a_cxst4[atype][btype], theta_cxst4_0[atype][btype], dtheta_cxst4_ast[atype][btype], + b_cxst4[atype][btype], dtheta_cxst4_c[atype][btype])/sin(theta4); + + rsint = 1.0/sin(theta5); + df4t5 = DF4(theta5, a_cxst5[atype][btype], theta_cxst5_0[atype][btype], dtheta_cxst5_ast[atype][btype], + b_cxst5[atype][btype], dtheta_cxst5_c[atype][btype])*rsint - + DF4(theta5p, a_cxst5[atype][btype], theta_cxst5_0[atype][btype], dtheta_cxst5_ast[atype][btype], + b_cxst5[atype][btype], dtheta_cxst5_c[atype][btype])*rsint; + + rsint = 1.0/sin(theta6); + df4t6 = DF4(theta6, a_cxst6[atype][btype], theta_cxst6_0[atype][btype], dtheta_cxst6_ast[atype][btype], + b_cxst6[atype][btype], dtheta_cxst6_c[atype][btype])*rsint - + DF4(theta6p, a_cxst6[atype][btype], theta_cxst6_0[atype][btype], dtheta_cxst6_ast[atype][btype], + b_cxst6[atype][btype], dtheta_cxst6_c[atype][btype])*rsint; + + df5c3 = DF5(cosphi3, a_cxst3p[atype][btype], cosphi_cxst3p_ast[atype][btype], b_cxst3p[atype][btype], + cosphi_cxst3p_c[atype][btype]); + + + // force, torque and virial contribution for forces between stacking sites + + fpair = 0.0; + + delf[0] = 0.0; + delf[1] = 0.0; + delf[2] = 0.0; + + delta[0] = 0.0; + delta[1] = 0.0; + delta[2] = 0.0; + + deltb[0] = 0.0; + deltb[1] = 0.0; + deltb[2] = 0.0; + + // radial force + finc = -df2 * f4t1 * f4t4 * f4t5 * f4t6 * f5c3 * f5c3 * rinv_st * factor_lj; + fpair += finc; + + delf[0] += delr_st[0] * finc; + delf[1] += delr_st[1] * finc; + delf[2] += delr_st[2] * finc; + + // theta5 force + if (theta5 && theta5p) { + + finc = -f2 * f4t1 * f4t4 * df4t5 * f4t6 * f5c3 * f5c3 * rinv_st * factor_lj; + fpair += finc; + + delf[0] += (delr_st_norm[0]*cost5 - az[0]) * finc; + delf[1] += (delr_st_norm[1]*cost5 - az[1]) * finc; + delf[2] += (delr_st_norm[2]*cost5 - az[2]) * finc; + + } + + // theta6 force + if (theta6 && theta6p) { + + finc = -f2 * f4t1* f4t4 * f4t5 * df4t6 * f5c3 * f5c3 * rinv_st * factor_lj; + fpair += finc; + + delf[0] += (delr_st_norm[0]*cost6 - bz[0]) * finc; + delf[1] += (delr_st_norm[1]*cost6 - bz[1]) * finc; + delf[2] += (delr_st_norm[2]*cost6 - bz[2]) * finc; + + } + + + // cosphi3 and cosphi4 (=cosphi3) force and virial + if (cosphi3) { + + finc = -f2 * f4t1* f4t4 * f4t5 * f4t6 * 2.0 * f5c3 * df5c3 * factor_lj; + fpair += finc; + + gamma = d_cs - d_cst; + gammacub = gamma * gamma * gamma; + rinv_ss_cub = rinv_ss * rinv_ss * rinv_ss; + aybx = MathExtra::dot3(ay,bx); + azbx = MathExtra::dot3(az,bx); + rax = MathExtra::dot3(delr_st_norm,ax); + ray = MathExtra::dot3(delr_st_norm,ay); + raz = MathExtra::dot3(delr_st_norm,az); + rbx = MathExtra::dot3(delr_st_norm,bx); + + fac = (raz * aybx - ray * azbx); + + dcdr = -gamma * fac * (gamma * (rax - rbx) + r_st) * rinv_ss_cub; + dcdaxbx = gammacub * fac * rinv_ss_cub; + dcdaybx = gamma * raz * rinv_ss; + dcdazbx = -gamma * ray * rinv_ss; + dcdrax = -gamma*gamma * fac * r_st * rinv_ss_cub; + dcdray = -gamma * azbx * rinv_ss; + dcdraz = gamma * aybx * rinv_ss; + dcdrbx = gamma*gamma * fac * r_st * rinv_ss_cub; + + delf[0] += (delr_st_norm[0] * dcdr + ((ax[0] - delr_st_norm[0] * rax) * dcdrax + + (ay[0] - delr_st_norm[0] * ray) * dcdray + + (az[0] - delr_st_norm[0] * raz) * dcdraz + + (bx[0] - delr_st_norm[0] * rbx) * dcdrbx) * rinv_st) * finc * factor_lj; + + delf[1] += (delr_st_norm[1] * dcdr + ((ax[1] - delr_st_norm[1] * rax) * dcdrax + + (ay[1] - delr_st_norm[1] * ray) * dcdray + + (az[1] - delr_st_norm[1] * raz) * dcdraz + + (bx[1] - delr_st_norm[1] * rbx) * dcdrbx) * rinv_st) * finc * factor_lj; + + delf[2] += (delr_st_norm[2] * dcdr + ((ax[2] - delr_st_norm[2] * rax) * dcdrax + + (ay[2] - delr_st_norm[2] * ray) * dcdray + + (az[2] - delr_st_norm[2] * raz) * dcdraz + + (bx[2] - delr_st_norm[2] * rbx) * dcdrbx) * rinv_st) * finc * factor_lj; + + } + + // increment forces and torques + + f[a][0] += delf[0]; + f[a][1] += delf[1]; + f[a][2] += delf[2]; + + MathExtra::cross3(ra_cst,delf,delta); + + torque[a][0] += delta[0]; + torque[a][1] += delta[1]; + torque[a][2] += delta[2]; + + if (newton_pair || b < nlocal) { + + f[b][0] -= delf[0]; + f[b][1] -= delf[1]; + f[b][2] -= delf[2]; + + MathExtra::cross3(rb_cst,delf,deltb); + + torque[b][0] -= deltb[0]; + torque[b][1] -= deltb[1]; + torque[b][2] -= deltb[2]; + + } + + // increment energy and virial + if (evflag) ev_tally(a,b,nlocal,newton_pair,evdwl,0.0,fpair,delr_st[0],delr_st[1],delr_st[2]); + + // pure torques not expressible as r x f + + delta[0] = 0.0; + delta[1] = 0.0; + delta[2] = 0.0; + deltb[0] = 0.0; + deltb[1] = 0.0; + deltb[2] = 0.0; + + // theta1 torque + if (theta1 && theta1p) { + + tpair = -f2 * df4t1 * f4t4 * f4t5 * f4t6 * f5c3 * f5c3 * factor_lj; + MathExtra::cross3(ax,bx,t1dir); + + delta[0] += t1dir[0]*tpair; + delta[1] += t1dir[1]*tpair; + delta[2] += t1dir[2]*tpair; + + deltb[0] += t1dir[0]*tpair; + deltb[1] += t1dir[1]*tpair; + deltb[2] += t1dir[2]*tpair; + + } + + // theta4 torque + if (theta4) { + + tpair = -f2 * f4t1 * df4t4 * f4t5 * f4t6 * f5c3 * f5c3 * factor_lj; + MathExtra::cross3(bz,az,t4dir); + + delta[0] += t4dir[0]*tpair; + delta[1] += t4dir[1]*tpair; + delta[2] += t4dir[2]*tpair; + + deltb[0] += t4dir[0]*tpair; + deltb[1] += t4dir[1]*tpair; + deltb[2] += t4dir[2]*tpair; + + } + + // theta5 torque + if (theta5 && theta5p) { + + tpair = -f2 * f4t1 * f4t4 * df4t5 * f4t6 * f5c3 * f5c3 * factor_lj; + MathExtra::cross3(delr_st_norm,az,t5dir); + + delta[0] += t5dir[0] * tpair; + delta[1] += t5dir[1] * tpair; + delta[2] += t5dir[2] * tpair; + + } + + // theta6 torque + if (theta6 && theta6p) { + + tpair = -f2 * f4t1 * f4t4 * f4t5 * df4t6 * f5c3 * f5c3 * factor_lj; + MathExtra::cross3(delr_st_norm,bz,t6dir); + + deltb[0] -= t6dir[0] * tpair; + deltb[1] -= t6dir[1] * tpair; + deltb[2] -= t6dir[2] * tpair; + + } + + // Full cosphi3 and cosphi4 (=cosphi3) contribution to the torque + if (cosphi3) { + + gamma = d_cs - d_cst; + gammacub = gamma * gamma * gamma; + rinv_ss_cub = rinv_ss * rinv_ss * rinv_ss; + aybx = MathExtra::dot3(ay,bx); + azbx = MathExtra::dot3(az,bx); + rax = MathExtra::dot3(delr_st_norm,ax); + ray = MathExtra::dot3(delr_st_norm,ay); + raz = MathExtra::dot3(delr_st_norm,az); + rbx = MathExtra::dot3(delr_st_norm,bx); + + fac = (raz * aybx - ray * azbx); + + dcdr = -gamma * fac * (gamma * (rax - rbx) + r_st) * rinv_ss_cub; + dcdaxbx = gammacub * fac * rinv_ss_cub; + dcdaybx = gamma * raz * rinv_ss; + dcdazbx = -gamma * ray * rinv_ss; + dcdrax = -gamma*gamma * fac * r_st * rinv_ss_cub; + dcdray = -gamma * azbx * rinv_ss; + dcdraz = gamma * aybx * rinv_ss; + dcdrbx = gamma*gamma * fac * r_st * rinv_ss_cub; + + tpair = -f2 * f4t1 * f4t4 * f4t5 * f4t6 * 2.0 * f5c3 * df5c3 * factor_lj; + + MathExtra::cross3(ax,bx,v1tmp); + MathExtra::cross3(ay,bx,v2tmp); + MathExtra::cross3(az,bx,v3tmp); + + delt[0] = (v1tmp[0] * dcdaxbx + v2tmp[0] * dcdaybx + v3tmp[0] * dcdazbx) * tpair; + delt[1] = (v1tmp[1] * dcdaxbx + v2tmp[1] * dcdaybx + v3tmp[1] * dcdazbx) * tpair; + delt[2] = (v1tmp[2] * dcdaxbx + v2tmp[2] * dcdaybx + v3tmp[2] * dcdazbx) * tpair; + + delta[0] += delt[0]; + delta[1] += delt[1]; + delta[2] += delt[2]; + deltb[0] += delt[0]; + deltb[1] += delt[1]; + deltb[2] += delt[2]; + + MathExtra::cross3(ax,delr_st_norm,v1tmp); + MathExtra::cross3(ay,delr_st_norm,v2tmp); + MathExtra::cross3(az,delr_st_norm,v3tmp); + + delta[0] += (v1tmp[0] * dcdrax + v2tmp[0] * dcdray + v3tmp[0] * dcdraz) * tpair; + delta[1] += (v1tmp[1] * dcdrax + v2tmp[1] * dcdray + v3tmp[1] * dcdraz) * tpair; + delta[2] += (v1tmp[2] * dcdrax + v2tmp[2] * dcdray + v3tmp[2] * dcdraz) * tpair; + + MathExtra::cross3(bx,delr_st_norm,v1tmp); + + deltb[0] -= v1tmp[0] * dcdrbx * tpair; + deltb[1] -= v1tmp[1] * dcdrbx * tpair; + deltb[2] -= v1tmp[2] * dcdrbx * tpair; + + } + + // increment torques + + torque[a][0] += delta[0]; + torque[a][1] += delta[1]; + torque[a][2] += delta[2]; + + if (newton_pair || b < nlocal) { + + torque[b][0] -= deltb[0]; + torque[b][1] -= deltb[1]; + torque[b][2] -= deltb[2]; + + } + + } + } + } + }// end early rejection criteria + + + } + } + + if (vflag_fdotr) virial_fdotr_compute(); +} + +/* ---------------------------------------------------------------------- + allocate all arrays +------------------------------------------------------------------------- */ + +void PairOxdnaCoaxstk::allocate() +{ + allocated = 1; + int n = atom->ntypes; + + memory->create(setflag,n+1,n+1,"pair:setflag"); + for (int i = 1; i <= n; i++) + for (int j = i; j <= n; j++) + setflag[i][j] = 0; + + memory->create(cutsq,n+1,n+1,"pair:cutsq"); + + memory->create(k_cxst,n+1,n+1,"pair:k_cxst"); + memory->create(cut_cxst_0,n+1,n+1,"pair:cut_cxst_0"); + memory->create(cut_cxst_c,n+1,n+1,"pair:cut_cxst_c"); + memory->create(cut_cxst_lo,n+1,n+1,"pair:cut_cxst_lo"); + memory->create(cut_cxst_hi,n+1,n+1,"pair:cut_cxst_hi"); + memory->create(cut_cxst_lc,n+1,n+1,"pair:cut_cxst_lc"); + memory->create(cut_cxst_hc,n+1,n+1,"pair:cut_cxst_hc"); + memory->create(b_cxst_lo,n+1,n+1,"pair:b_cxst_lo"); + memory->create(b_cxst_hi,n+1,n+1,"pair:b_cxst_hi"); + memory->create(cutsq_cxst_hc,n+1,n+1,"pair:cutsq_cxst_hc"); + + memory->create(a_cxst1,n+1,n+1,"pair:a_cxst1"); + memory->create(theta_cxst1_0,n+1,n+1,"pair:theta_cxst1_0"); + memory->create(dtheta_cxst1_ast,n+1,n+1,"pair:dtheta_cxst1_ast"); + memory->create(b_cxst1,n+1,n+1,"pair:b_cxst1"); + memory->create(dtheta_cxst1_c,n+1,n+1,"pair:dtheta_cxst1_c"); + + memory->create(a_cxst4,n+1,n+1,"pair:a_cxst4"); + memory->create(theta_cxst4_0,n+1,n+1,"pair:theta_cxst4_0"); + memory->create(dtheta_cxst4_ast,n+1,n+1,"pair:dtheta_cxst4_ast"); + memory->create(b_cxst4,n+1,n+1,"pair:b_cxst4"); + memory->create(dtheta_cxst4_c,n+1,n+1,"pair:dtheta_cxst4_c"); + + memory->create(a_cxst5,n+1,n+1,"pair:a_cxst5"); + memory->create(theta_cxst5_0,n+1,n+1,"pair:theta_cxst5_0"); + memory->create(dtheta_cxst5_ast,n+1,n+1,"pair:dtheta_cxst5_ast"); + memory->create(b_cxst5,n+1,n+1,"pair:b_cxst5"); + memory->create(dtheta_cxst5_c,n+1,n+1,"pair:dtheta_cxst5_c"); + + memory->create(a_cxst6,n+1,n+1,"pair:a_cxst6"); + memory->create(theta_cxst6_0,n+1,n+1,"pair:theta_cxst6_0"); + memory->create(dtheta_cxst6_ast,n+1,n+1,"pair:dtheta_cxst6_ast"); + memory->create(b_cxst6,n+1,n+1,"pair:b_cxst6"); + memory->create(dtheta_cxst6_c,n+1,n+1,"pair:dtheta_cxst6_c"); + + memory->create(a_cxst3p,n+1,n+1,"pair:a_cxst3p"); + memory->create(cosphi_cxst3p_ast,n+1,n+1,"pair:cosphi_cxst3p_ast"); + memory->create(b_cxst3p,n+1,n+1,"pair:b_cxst3p"); + memory->create(cosphi_cxst3p_c,n+1,n+1,"pair:cosphi_cxst3p_c"); + memory->create(a_cxst4p,n+1,n+1,"pair:a_cxst4p"); + memory->create(cosphi_cxst4p_ast,n+1,n+1,"pair:cosphi_cxst4p_ast"); + memory->create(b_cxst4p,n+1,n+1,"pair:b_cxst4p"); + memory->create(cosphi_cxst4p_c,n+1,n+1,"pair:cosphi_cxst4p_c"); + +} + +/* ---------------------------------------------------------------------- + global settings +------------------------------------------------------------------------- */ + +void PairOxdnaCoaxstk::settings(int narg, char **arg) +{ + if (narg != 0) error->all(FLERR,"Illegal pair_style command"); + +} + +/* ---------------------------------------------------------------------- + set coeffs for one or more type pairs +------------------------------------------------------------------------- */ + +void PairOxdnaCoaxstk::coeff(int narg, char **arg) +{ + int count; + + if (narg != 23) error->all(FLERR,"Incorrect args for pair coefficients in oxdna_xstack"); + if (!allocated) allocate(); + + int ilo,ihi,jlo,jhi; + force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi); + force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi); + + // cross-stacking interaction + count = 0; + + double k_cxst_one, cut_cxst_0_one, cut_cxst_c_one, cut_cxst_lo_one, cut_cxst_hi_one; + double b_cxst_lo_one, b_cxst_hi_one, cut_cxst_lc_one, cut_cxst_hc_one; + + double a_cxst1_one, theta_cxst1_0_one, dtheta_cxst1_ast_one; + double b_cxst1_one, dtheta_cxst1_c_one; + + double a_cxst4_one, theta_cxst4_0_one, dtheta_cxst4_ast_one; + double b_cxst4_one, dtheta_cxst4_c_one; + + double a_cxst5_one, theta_cxst5_0_one, dtheta_cxst5_ast_one; + double b_cxst5_one, dtheta_cxst5_c_one; + + double a_cxst6_one, theta_cxst6_0_one, dtheta_cxst6_ast_one; + double b_cxst6_one, dtheta_cxst6_c_one; + + double a_cxst3p_one, cosphi_cxst3p_ast_one, b_cxst3p_one, cosphi_cxst3p_c_one; + double a_cxst4p_one, cosphi_cxst4p_ast_one, b_cxst4p_one, cosphi_cxst4p_c_one; + + k_cxst_one = force->numeric(FLERR,arg[2]); + cut_cxst_0_one = force->numeric(FLERR,arg[3]); + cut_cxst_c_one = force->numeric(FLERR,arg[4]); + cut_cxst_lo_one = force->numeric(FLERR,arg[5]); + cut_cxst_hi_one = force->numeric(FLERR,arg[6]); + + a_cxst1_one = force->numeric(FLERR,arg[7]); + theta_cxst1_0_one = force->numeric(FLERR,arg[8]); + dtheta_cxst1_ast_one = force->numeric(FLERR,arg[9]); + + a_cxst4_one = force->numeric(FLERR,arg[10]); + theta_cxst4_0_one = force->numeric(FLERR,arg[11]); + dtheta_cxst4_ast_one = force->numeric(FLERR,arg[12]); + + a_cxst5_one = force->numeric(FLERR,arg[13]); + theta_cxst5_0_one = force->numeric(FLERR,arg[14]); + dtheta_cxst5_ast_one = force->numeric(FLERR,arg[15]); + + a_cxst6_one = force->numeric(FLERR,arg[16]); + theta_cxst6_0_one = force->numeric(FLERR,arg[17]); + dtheta_cxst6_ast_one = force->numeric(FLERR,arg[18]); + + a_cxst3p_one = force->numeric(FLERR,arg[19]); + cosphi_cxst3p_ast_one = force->numeric(FLERR,arg[20]); + a_cxst4p_one = force->numeric(FLERR,arg[21]); + cosphi_cxst4p_ast_one = force->numeric(FLERR,arg[22]); + + b_cxst_lo_one = 0.25 * (cut_cxst_lo_one - cut_cxst_0_one) * (cut_cxst_lo_one - cut_cxst_0_one)/ + (0.5 * (cut_cxst_lo_one - cut_cxst_0_one) * (cut_cxst_lo_one - cut_cxst_0_one) - + k_cxst_one * 0.5 * (cut_cxst_0_one -cut_cxst_c_one) * (cut_cxst_0_one - cut_cxst_c_one)/k_cxst_one); + + cut_cxst_lc_one = cut_cxst_lo_one - 0.5 * (cut_cxst_lo_one - cut_cxst_0_one)/b_cxst_lo_one;; + + b_cxst_hi_one = 0.25 * (cut_cxst_hi_one - cut_cxst_0_one) * (cut_cxst_hi_one - cut_cxst_0_one)/ + (0.5 * (cut_cxst_hi_one - cut_cxst_0_one) * (cut_cxst_hi_one - cut_cxst_0_one) - + k_cxst_one * 0.5 * (cut_cxst_0_one -cut_cxst_c_one) * (cut_cxst_0_one - cut_cxst_c_one)/k_cxst_one); + + cut_cxst_hc_one = cut_cxst_hi_one - 0.5* (cut_cxst_hi_one - cut_cxst_0_one)/b_cxst_hi_one; + + + b_cxst1_one = a_cxst1_one*a_cxst1_one*dtheta_cxst1_ast_one*dtheta_cxst1_ast_one/(1-a_cxst1_one*dtheta_cxst1_ast_one*dtheta_cxst1_ast_one); + dtheta_cxst1_c_one = 1/(a_cxst1_one*dtheta_cxst1_ast_one); + + b_cxst4_one = a_cxst4_one*a_cxst4_one*dtheta_cxst4_ast_one*dtheta_cxst4_ast_one/(1-a_cxst4_one*dtheta_cxst4_ast_one*dtheta_cxst4_ast_one); + dtheta_cxst4_c_one = 1/(a_cxst4_one*dtheta_cxst4_ast_one); + + b_cxst5_one = a_cxst5_one*a_cxst5_one*dtheta_cxst5_ast_one*dtheta_cxst5_ast_one/(1-a_cxst5_one*dtheta_cxst5_ast_one*dtheta_cxst5_ast_one); + dtheta_cxst5_c_one = 1/(a_cxst5_one*dtheta_cxst5_ast_one); + + b_cxst6_one = a_cxst6_one*a_cxst6_one*dtheta_cxst6_ast_one*dtheta_cxst6_ast_one/(1-a_cxst6_one*dtheta_cxst6_ast_one*dtheta_cxst6_ast_one); + dtheta_cxst6_c_one = 1/(a_cxst6_one*dtheta_cxst6_ast_one); + + b_cxst3p_one = a_cxst3p_one*a_cxst3p_one*cosphi_cxst3p_ast_one*cosphi_cxst3p_ast_one/(1-a_cxst3p_one*cosphi_cxst3p_ast_one*cosphi_cxst3p_ast_one); + cosphi_cxst3p_c_one=1/(a_cxst3p_one*cosphi_cxst3p_ast_one); + + b_cxst4p_one = a_cxst4p_one*a_cxst4p_one*cosphi_cxst4p_ast_one*cosphi_cxst4p_ast_one/(1-a_cxst4p_one*cosphi_cxst4p_ast_one*cosphi_cxst4p_ast_one); + cosphi_cxst4p_c_one=1/(a_cxst4p_one*cosphi_cxst4p_ast_one); + + for (int i = ilo; i <= ihi; i++) { + for (int j = MAX(jlo,i); j <= jhi; j++) { + + k_cxst[i][j] = k_cxst_one; + cut_cxst_0[i][j] = cut_cxst_0_one; + cut_cxst_c[i][j] = cut_cxst_c_one; + cut_cxst_lo[i][j] = cut_cxst_lo_one; + cut_cxst_hi[i][j] = cut_cxst_hi_one; + cut_cxst_lc[i][j] = cut_cxst_lc_one; + cut_cxst_hc[i][j] = cut_cxst_hc_one; + b_cxst_lo[i][j] = b_cxst_lo_one; + b_cxst_hi[i][j] = b_cxst_hi_one; + + a_cxst1[i][j] = a_cxst1_one; + theta_cxst1_0[i][j] = theta_cxst1_0_one; + dtheta_cxst1_ast[i][j] = dtheta_cxst1_ast_one; + b_cxst1[i][j] = b_cxst1_one; + dtheta_cxst1_c[i][j] = dtheta_cxst1_c_one; + + a_cxst4[i][j] = a_cxst4_one; + theta_cxst4_0[i][j] = theta_cxst4_0_one; + dtheta_cxst4_ast[i][j] = dtheta_cxst4_ast_one; + b_cxst4[i][j] = b_cxst4_one; + dtheta_cxst4_c[i][j] = dtheta_cxst4_c_one; + + a_cxst5[i][j] = a_cxst5_one; + theta_cxst5_0[i][j] = theta_cxst5_0_one; + dtheta_cxst5_ast[i][j] = dtheta_cxst5_ast_one; + b_cxst5[i][j] = b_cxst5_one; + dtheta_cxst5_c[i][j] = dtheta_cxst5_c_one; + + a_cxst6[i][j] = a_cxst6_one; + theta_cxst6_0[i][j] = theta_cxst6_0_one; + dtheta_cxst6_ast[i][j] = dtheta_cxst6_ast_one; + b_cxst6[i][j] = b_cxst6_one; + dtheta_cxst6_c[i][j] = dtheta_cxst6_c_one; + + a_cxst3p[i][j] = a_cxst3p_one; + cosphi_cxst3p_ast[i][j] = cosphi_cxst3p_ast_one; + b_cxst3p[i][j] = b_cxst3p_one; + cosphi_cxst3p_c[i][j] = cosphi_cxst3p_c_one; + + a_cxst4p[i][j] = a_cxst4p_one; + cosphi_cxst4p_ast[i][j] = cosphi_cxst4p_ast_one; + b_cxst4p[i][j] = b_cxst4p_one; + cosphi_cxst4p_c[i][j] = cosphi_cxst4p_c_one; + + setflag[i][j] = 1; + count++; + } + } + + if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients in oxdna_xstack"); + +} + +/* ---------------------------------------------------------------------- + init specific to this pair style +------------------------------------------------------------------------- */ + +void PairOxdnaCoaxstk::init_style() +{ + int irequest; + + // request regular neighbor lists + + irequest = neighbor->request(this,instance_me); + +} + +/* ---------------------------------------------------------------------- + neighbor callback to inform pair style of neighbor list to use regular +------------------------------------------------------------------------- */ + +void PairOxdnaCoaxstk::init_list(int id, NeighList *ptr) +{ + if (id == 0) list = ptr; + if (id > 0) error->all(FLERR,"Respa not supported"); + +} + + +/* ---------------------------------------------------------------------- + init for one type pair i,j and corresponding j,i +------------------------------------------------------------------------- */ + +double PairOxdnaCoaxstk::init_one(int i, int j) +{ + + if (setflag[i][j] == 0) { + error->all(FLERR,"Coefficient mixing not defined in oxDNA"); + } + if (offset_flag) { + error->all(FLERR,"Offset not supported in oxDNA"); + } + + k_cxst[j][i] = k_cxst[i][j]; + cut_cxst_0[j][i] = cut_cxst_0[i][j]; + cut_cxst_c[j][i] = cut_cxst_c[i][j]; + cut_cxst_lo[j][i] = cut_cxst_lo[i][j]; + cut_cxst_hi[j][i] = cut_cxst_hi[i][j]; + b_cxst_lo[j][i] = b_cxst_lo[i][j]; + b_cxst_hi[j][i] = b_cxst_hi[i][j]; + cut_cxst_lc[j][i] = cut_cxst_lc[i][j]; + cut_cxst_hc[j][i] = cut_cxst_hc[i][j]; + + a_cxst1[j][i] = a_cxst1[i][j]; + theta_cxst1_0[j][i] = theta_cxst1_0[i][j]; + dtheta_cxst1_ast[j][i] = dtheta_cxst1_ast[i][j]; + b_cxst1[j][i] = b_cxst1[i][j]; + dtheta_cxst1_c[j][i] = dtheta_cxst1_c[i][j]; + + a_cxst4[j][i] = a_cxst4[i][j]; + theta_cxst4_0[j][i] = theta_cxst4_0[i][j]; + dtheta_cxst4_ast[j][i] = dtheta_cxst4_ast[i][j]; + b_cxst4[j][i] = b_cxst4[i][j]; + dtheta_cxst4_c[j][i] = dtheta_cxst4_c[i][j]; + + a_cxst5[j][i] = a_cxst5[i][j]; + theta_cxst5_0[j][i] = theta_cxst5_0[i][j]; + dtheta_cxst5_ast[j][i] = dtheta_cxst5_ast[i][j]; + b_cxst5[j][i] = b_cxst5[i][j]; + dtheta_cxst5_c[j][i] = dtheta_cxst5_c[i][j]; + + a_cxst6[j][i] = a_cxst6[i][j]; + theta_cxst6_0[j][i] = theta_cxst6_0[i][j]; + dtheta_cxst6_ast[j][i] = dtheta_cxst6_ast[i][j]; + b_cxst6[j][i] = b_cxst6[i][j]; + dtheta_cxst6_c[j][i] = dtheta_cxst6_c[i][j]; + + a_cxst3p[j][i] = a_cxst3p[i][j]; + cosphi_cxst3p_ast[j][i] = cosphi_cxst3p_ast[i][j]; + b_cxst3p[j][i] = b_cxst3p[i][j]; + cosphi_cxst3p_c[j][i] = cosphi_cxst3p_c[i][j]; + + a_cxst4p[j][i] = a_cxst4p[i][j]; + cosphi_cxst4p_ast[j][i] = cosphi_cxst4p_ast[i][j]; + b_cxst4p[j][i] = b_cxst4p[i][j]; + cosphi_cxst4p_c[j][i] = cosphi_cxst4p_c[i][j]; + + cutsq_cxst_hc[i][j] = cut_cxst_hc[i][j]*cut_cxst_hc[i][j]; + cutsq_cxst_hc[j][i] = cutsq_cxst_hc[i][j]; + + // set the master list distance cutoff + return cut_cxst_hc[i][j]; + +} + +/* ---------------------------------------------------------------------- + proc 0 writes to restart file +------------------------------------------------------------------------- */ + +void PairOxdnaCoaxstk::write_restart(FILE *fp) +{ + write_restart_settings(fp); + + int i,j; + for (i = 1; i <= atom->ntypes; i++) + for (j = i; j <= atom->ntypes; j++) { + fwrite(&setflag[i][j],sizeof(int),1,fp); + if (setflag[i][j]) { + + fwrite(&k_cxst[i][j],sizeof(double),1,fp); + fwrite(&cut_cxst_0[i][j],sizeof(double),1,fp); + fwrite(&cut_cxst_c[i][j],sizeof(double),1,fp); + fwrite(&cut_cxst_lo[i][j],sizeof(double),1,fp); + fwrite(&cut_cxst_hi[i][j],sizeof(double),1,fp); + fwrite(&cut_cxst_lc[i][j],sizeof(double),1,fp); + fwrite(&cut_cxst_hc[i][j],sizeof(double),1,fp); + fwrite(&b_cxst_lo[i][j],sizeof(double),1,fp); + fwrite(&b_cxst_hi[i][j],sizeof(double),1,fp); + + fwrite(&a_cxst1[i][j],sizeof(double),1,fp); + fwrite(&theta_cxst1_0[i][j],sizeof(double),1,fp); + fwrite(&dtheta_cxst1_ast[i][j],sizeof(double),1,fp); + fwrite(&b_cxst1[i][j],sizeof(double),1,fp); + fwrite(&dtheta_cxst1_c[i][j],sizeof(double),1,fp); + + fwrite(&a_cxst4[i][j],sizeof(double),1,fp); + fwrite(&theta_cxst4_0[i][j],sizeof(double),1,fp); + fwrite(&dtheta_cxst4_ast[i][j],sizeof(double),1,fp); + fwrite(&b_cxst4[i][j],sizeof(double),1,fp); + fwrite(&dtheta_cxst4_c[i][j],sizeof(double),1,fp); + + fwrite(&a_cxst5[i][j],sizeof(double),1,fp); + fwrite(&theta_cxst5_0[i][j],sizeof(double),1,fp); + fwrite(&dtheta_cxst5_ast[i][j],sizeof(double),1,fp); + fwrite(&b_cxst5[i][j],sizeof(double),1,fp); + fwrite(&dtheta_cxst5_c[i][j],sizeof(double),1,fp); + + fwrite(&a_cxst6[i][j],sizeof(double),1,fp); + fwrite(&theta_cxst6_0[i][j],sizeof(double),1,fp); + fwrite(&dtheta_cxst6_ast[i][j],sizeof(double),1,fp); + fwrite(&b_cxst6[i][j],sizeof(double),1,fp); + fwrite(&dtheta_cxst6_c[i][j],sizeof(double),1,fp); + + fwrite(&a_cxst3p[i][j],sizeof(double),1,fp); + fwrite(&cosphi_cxst3p_ast[i][j],sizeof(double),1,fp); + fwrite(&b_cxst3p[i][j],sizeof(double),1,fp); + fwrite(&cosphi_cxst3p_c[i][j],sizeof(double),1,fp); + fwrite(&a_cxst4p[i][j],sizeof(double),1,fp); + fwrite(&cosphi_cxst4p_ast[i][j],sizeof(double),1,fp); + fwrite(&b_cxst4p[i][j],sizeof(double),1,fp); + fwrite(&cosphi_cxst4p_c[i][j],sizeof(double),1,fp); + + } + } +} + +/* ---------------------------------------------------------------------- + proc 0 reads from restart file, bcasts +------------------------------------------------------------------------- */ + +void PairOxdnaCoaxstk::read_restart(FILE *fp) +{ + read_restart_settings(fp); + allocate(); + + int i,j; + int me = comm->me; + for (i = 1; i <= atom->ntypes; i++) + for (j = i; j <= atom->ntypes; j++) { + if (me == 0) fread(&setflag[i][j],sizeof(int),1,fp); + MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world); + if (setflag[i][j]) { + if (me == 0) { + + fread(&k_cxst[i][j],sizeof(double),1,fp); + fread(&cut_cxst_0[i][j],sizeof(double),1,fp); + fread(&cut_cxst_c[i][j],sizeof(double),1,fp); + fread(&cut_cxst_lo[i][j],sizeof(double),1,fp); + fread(&cut_cxst_hi[i][j],sizeof(double),1,fp); + fread(&cut_cxst_lc[i][j],sizeof(double),1,fp); + fread(&cut_cxst_hc[i][j],sizeof(double),1,fp); + fread(&b_cxst_lo[i][j],sizeof(double),1,fp); + fread(&b_cxst_hi[i][j],sizeof(double),1,fp); + + fread(&a_cxst1[i][j],sizeof(double),1,fp); + fread(&theta_cxst1_0[i][j],sizeof(double),1,fp); + fread(&dtheta_cxst1_ast[i][j],sizeof(double),1,fp); + fread(&b_cxst1[i][j],sizeof(double),1,fp); + fread(&dtheta_cxst1_c[i][j],sizeof(double),1,fp); + + fread(&a_cxst4[i][j],sizeof(double),1,fp); + fread(&theta_cxst4_0[i][j],sizeof(double),1,fp); + fread(&dtheta_cxst4_ast[i][j],sizeof(double),1,fp); + fread(&b_cxst4[i][j],sizeof(double),1,fp); + fread(&dtheta_cxst4_c[i][j],sizeof(double),1,fp); + + fread(&a_cxst5[i][j],sizeof(double),1,fp); + fread(&theta_cxst5_0[i][j],sizeof(double),1,fp); + fread(&dtheta_cxst5_ast[i][j],sizeof(double),1,fp); + fread(&b_cxst5[i][j],sizeof(double),1,fp); + fread(&dtheta_cxst5_c[i][j],sizeof(double),1,fp); + + fread(&a_cxst6[i][j],sizeof(double),1,fp); + fread(&theta_cxst6_0[i][j],sizeof(double),1,fp); + fread(&dtheta_cxst6_ast[i][j],sizeof(double),1,fp); + fread(&b_cxst6[i][j],sizeof(double),1,fp); + fread(&dtheta_cxst6_c[i][j],sizeof(double),1,fp); + + fread(&a_cxst3p[i][j],sizeof(double),1,fp); + fread(&cosphi_cxst3p_ast[i][j],sizeof(double),1,fp); + fread(&b_cxst3p[i][j],sizeof(double),1,fp); + fread(&cosphi_cxst3p_c[i][j],sizeof(double),1,fp); + fread(&a_cxst4p[i][j],sizeof(double),1,fp); + fread(&cosphi_cxst4p_ast[i][j],sizeof(double),1,fp); + fread(&b_cxst4p[i][j],sizeof(double),1,fp); + fread(&cosphi_cxst4p_c[i][j],sizeof(double),1,fp); + + } + + MPI_Bcast(&k_cxst[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&cut_cxst_0[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&cut_cxst_c[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&cut_cxst_lo[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&cut_cxst_hi[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&cut_cxst_lc[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&cut_cxst_hc[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&b_cxst_lo[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&b_cxst_hi[i][j],1,MPI_DOUBLE,0,world); + + MPI_Bcast(&a_cxst1[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&theta_cxst1_0[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&dtheta_cxst1_ast[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&b_cxst1[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&dtheta_cxst1_c[i][j],1,MPI_DOUBLE,0,world); + + MPI_Bcast(&a_cxst4[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&theta_cxst4_0[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&dtheta_cxst4_ast[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&b_cxst4[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&dtheta_cxst4_c[i][j],1,MPI_DOUBLE,0,world); + + MPI_Bcast(&a_cxst5[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&theta_cxst5_0[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&dtheta_cxst5_ast[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&b_cxst5[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&dtheta_cxst5_c[i][j],1,MPI_DOUBLE,0,world); + + MPI_Bcast(&a_cxst6[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&theta_cxst6_0[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&dtheta_cxst6_ast[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&b_cxst6[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&dtheta_cxst6_c[i][j],1,MPI_DOUBLE,0,world); + + MPI_Bcast(&a_cxst3p[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&cosphi_cxst3p_ast[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&b_cxst3p[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&cosphi_cxst3p_c[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&a_cxst4p[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&cosphi_cxst4p_ast[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&b_cxst4p[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&cosphi_cxst4p_c[i][j],1,MPI_DOUBLE,0,world); + + } + } +} + +/* ---------------------------------------------------------------------- + proc 0 writes to restart file +------------------------------------------------------------------------- */ + +void PairOxdnaCoaxstk::write_restart_settings(FILE *fp) +{ + fwrite(&offset_flag,sizeof(int),1,fp); + fwrite(&mix_flag,sizeof(int),1,fp); + fwrite(&tail_flag,sizeof(int),1,fp); +} + +/* ---------------------------------------------------------------------- + proc 0 reads from restart file, bcasts +------------------------------------------------------------------------- */ + +void PairOxdnaCoaxstk::read_restart_settings(FILE *fp) +{ + int me = comm->me; + if (me == 0) { + fread(&offset_flag,sizeof(int),1,fp); + fread(&mix_flag,sizeof(int),1,fp); + fread(&tail_flag,sizeof(int),1,fp); + } + MPI_Bcast(&offset_flag,1,MPI_INT,0,world); + MPI_Bcast(&mix_flag,1,MPI_INT,0,world); + MPI_Bcast(&tail_flag,1,MPI_INT,0,world); +} + +/* ---------------------------------------------------------------------- + proc 0 writes to data file +------------------------------------------------------------------------- */ + +void PairOxdnaCoaxstk::write_data(FILE *fp) +{ + for (int i = 1; i <= atom->ntypes; i++) + fprintf(fp,"%d\ + %g %g %g %g %g\ + %g %g %g %g\ + %g %g %g %g %g\ + %g %g %g %g %g\ + %g %g %g %g %g\ + %g %g %g %g %g\ + %g %g %g %g\ + %g %g %g %g\ + \n",i, + k_cxst[i][i],cut_cxst_0[i][i],cut_cxst_c[i][i],cut_cxst_lo[i][i],cut_cxst_hi[i][i], + cut_cxst_lc[i][i],cut_cxst_hc[i][i],b_cxst_lo[i][i],b_cxst_hi[i][i], + a_cxst1[i][i],theta_cxst1_0[i][i],dtheta_cxst1_ast[i][i],b_cxst1[i][i],dtheta_cxst1_c[i][i], + a_cxst4[i][i],theta_cxst4_0[i][i],dtheta_cxst4_ast[i][i],b_cxst4[i][i],dtheta_cxst4_c[i][i], + a_cxst5[i][i],theta_cxst5_0[i][i],dtheta_cxst5_ast[i][i],b_cxst5[i][i],dtheta_cxst5_c[i][i], + a_cxst6[i][i],theta_cxst6_0[i][i],dtheta_cxst6_ast[i][i],b_cxst6[i][i],dtheta_cxst6_c[i][i], + a_cxst3p[i][i],cosphi_cxst3p_ast[i][i],b_cxst3p[i][i], cosphi_cxst3p_c[i][i], + a_cxst4p[i][i],cosphi_cxst4p_ast[i][i],b_cxst4p[i][i], cosphi_cxst4p_c[i][i]); +} + +/* ---------------------------------------------------------------------- + proc 0 writes all pairs to data file +------------------------------------------------------------------------- */ + +void PairOxdnaCoaxstk::write_data_all(FILE *fp) +{ + for (int i = 1; i <= atom->ntypes; i++) + for (int j = i; j <= atom->ntypes; j++) + fprintf(fp,"%d %d\ + %g %g %g %g %g\ + %g %g %g %g\ + %g %g %g %g %g\ + %g %g %g %g %g\ + %g %g %g %g %g\ + %g %g %g %g %g\ + %g %g %g %g\ + %g %g %g %g\ + \n",i,j, + k_cxst[i][j],cut_cxst_0[i][j],cut_cxst_c[i][j],cut_cxst_lo[i][j],cut_cxst_hi[i][j], + cut_cxst_lc[i][j],cut_cxst_hc[i][j],b_cxst_lo[i][j],b_cxst_hi[i][j], + a_cxst1[i][j],theta_cxst1_0[i][j],dtheta_cxst1_ast[i][j],b_cxst1[i][j],dtheta_cxst1_c[i][j], + a_cxst4[i][j],theta_cxst4_0[i][j],dtheta_cxst4_ast[i][j],b_cxst4[i][j],dtheta_cxst4_c[i][j], + a_cxst5[i][j],theta_cxst5_0[i][j],dtheta_cxst5_ast[i][j],b_cxst5[i][j],dtheta_cxst5_c[i][j], + a_cxst6[i][j],theta_cxst6_0[i][j],dtheta_cxst6_ast[i][j],b_cxst6[i][j],dtheta_cxst6_c[i][j], + a_cxst3p[i][j],cosphi_cxst3p_ast[i][j],b_cxst3p[i][j],cosphi_cxst3p_c[i][j], + a_cxst4p[i][j],cosphi_cxst4p_ast[i][j],b_cxst4p[i][j],cosphi_cxst4p_c[i][j]); + +} + +/* ---------------------------------------------------------------------- */ + +void *PairOxdnaCoaxstk::extract(const char *str, int &dim) +{ + dim = 2; + + if (strcmp(str,"k_cxst") == 0) return (void *) k_cxst; + if (strcmp(str,"cut_cxst_0") == 0) return (void *) cut_cxst_0; + if (strcmp(str,"cut_cxst_c") == 0) return (void *) cut_cxst_c; + if (strcmp(str,"cut_cxst_lo") == 0) return (void *) cut_cxst_lo; + if (strcmp(str,"cut_cxst_hi") == 0) return (void *) cut_cxst_hi; + if (strcmp(str,"cut_cxst_lc") == 0) return (void *) cut_cxst_lc; + if (strcmp(str,"cut_cxst_hc") == 0) return (void *) cut_cxst_hc; + if (strcmp(str,"b_cxst_lo") == 0) return (void *) b_cxst_lo; + if (strcmp(str,"b_cxst_hi") == 0) return (void *) b_cxst_hi; + + if (strcmp(str,"a_cxst1") == 0) return (void *) a_cxst1; + if (strcmp(str,"theta_cxst1_0") == 0) return (void *) theta_cxst1_0; + if (strcmp(str,"dtheta_cxst1_ast") == 0) return (void *) dtheta_cxst1_ast; + if (strcmp(str,"b_cxst1") == 0) return (void *) b_cxst1; + if (strcmp(str,"dtheta_cxst1_c") == 0) return (void *) dtheta_cxst1_c; + + if (strcmp(str,"a_cxst4") == 0) return (void *) a_cxst4; + if (strcmp(str,"theta_cxst4_0") == 0) return (void *) theta_cxst4_0; + if (strcmp(str,"dtheta_cxst4_ast") == 0) return (void *) dtheta_cxst4_ast; + if (strcmp(str,"b_cxst4") == 0) return (void *) b_cxst4; + if (strcmp(str,"dtheta_cxst4_c") == 0) return (void *) dtheta_cxst4_c; + + if (strcmp(str,"a_cxst5") == 0) return (void *) a_cxst5; + if (strcmp(str,"theta_cxst5_0") == 0) return (void *) theta_cxst5_0; + if (strcmp(str,"dtheta_cxst5_ast") == 0) return (void *) dtheta_cxst5_ast; + if (strcmp(str,"b_cxst5") == 0) return (void *) b_cxst5; + if (strcmp(str,"dtheta_cxst5_c") == 0) return (void *) dtheta_cxst5_c; + + if (strcmp(str,"a_cxst6") == 0) return (void *) a_cxst6; + if (strcmp(str,"theta_cxst6_0") == 0) return (void *) theta_cxst6_0; + if (strcmp(str,"dtheta_cxst6_ast") == 0) return (void *) dtheta_cxst6_ast; + if (strcmp(str,"b_cxst6") == 0) return (void *) b_cxst6; + if (strcmp(str,"dtheta_cxst6_c") == 0) return (void *) dtheta_cxst6_c; + + if (strcmp(str,"a_cxst3p") == 0) return (void *) a_cxst3p; + if (strcmp(str,"cosphi_cxst3p_ast") == 0) return (void *) cosphi_cxst3p_ast; + if (strcmp(str,"b_cxst3p") == 0) return (void *) b_cxst3p; + if (strcmp(str,"cosphi_cxst3p_c") == 0) return (void *) cosphi_cxst3p_c; + + if (strcmp(str,"a_cxst4p") == 0) return (void *) a_cxst4p; + if (strcmp(str,"cosphi_cxst4p_ast") == 0) return (void *) cosphi_cxst4p_ast; + if (strcmp(str,"b_cxst4p") == 0) return (void *) b_cxst4p; + if (strcmp(str,"cosphi_cxst4p_c") == 0) return (void *) cosphi_cxst4p_c; + + return NULL; +} diff --git a/src/USER-CGDNA/pair_oxdna_coaxstk.h b/src/USER-CGDNA/pair_oxdna_coaxstk.h new file mode 100644 index 0000000000..ef5df70bc5 --- /dev/null +++ b/src/USER-CGDNA/pair_oxdna_coaxstk.h @@ -0,0 +1,89 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ +/* ---------------------------------------------------------------------- + Contributing author: Oliver Henrich (EPCC, University of Edinburgh) +------------------------------------------------------------------------- */ + +#ifdef PAIR_CLASS + +PairStyle(oxdna_coaxstk,PairOxdnaCoaxstk) + +#else + +#ifndef LMP_PAIR_OXDNA_COAXSTK_H +#define LMP_PAIR_OXDNA_COAXSTK_H + +#include "pair.h" + +namespace LAMMPS_NS { + +class PairOxdnaCoaxstk : public Pair { + public: + PairOxdnaCoaxstk(class LAMMPS *); + virtual ~PairOxdnaCoaxstk(); + virtual void compute(int, int); + void settings(int, char **); + void coeff(int, char **); + void init_style(); + void init_list(int, class NeighList *); + double init_one(int, int); + void write_restart(FILE *); + void read_restart(FILE *); + void write_restart_settings(FILE *); + void read_restart_settings(FILE *); + void write_data(FILE *); + void write_data_all(FILE *); + void *extract(const char *, int &); + + protected: + // coaxial stacking interaction + double **k_cxst, **cut_cxst_0, **cut_cxst_c, **cut_cxst_lo, **cut_cxst_hi; + double **cut_cxst_lc, **cut_cxst_hc, **b_cxst_lo, **b_cxst_hi; + double **cutsq_cxst_hc; + + double **a_cxst1, **theta_cxst1_0, **dtheta_cxst1_ast; + double **b_cxst1, **dtheta_cxst1_c; + + double **a_cxst4, **theta_cxst4_0, **dtheta_cxst4_ast; + double **b_cxst4, **dtheta_cxst4_c; + + double **a_cxst5, **theta_cxst5_0, **dtheta_cxst5_ast; + double **b_cxst5, **dtheta_cxst5_c; + + double **a_cxst6, **theta_cxst6_0, **dtheta_cxst6_ast; + double **b_cxst6, **dtheta_cxst6_c; + + double **a_cxst3p, **cosphi_cxst3p_ast, **b_cxst3p, **cosphi_cxst3p_c; + double **a_cxst4p, **cosphi_cxst4p_ast, **b_cxst4p, **cosphi_cxst4p_c; + + virtual void allocate(); +}; + +} + +#endif +#endif + +/* ERROR/WARNING messages: + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Incorrect args for pair coefficients + +Self-explanatory. Check the input script or data file. + +*/ diff --git a/src/USER-CGDNA/pair_oxdna_excv.cpp b/src/USER-CGDNA/pair_oxdna_excv.cpp new file mode 100644 index 0000000000..74e93b5886 --- /dev/null +++ b/src/USER-CGDNA/pair_oxdna_excv.cpp @@ -0,0 +1,840 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ +/* ---------------------------------------------------------------------- + Contributing author: Oliver Henrich (EPCC, University of Edinburgh) +------------------------------------------------------------------------- */ + +#include "math.h" +#include "stdio.h" +#include "stdlib.h" +#include "string.h" +#include "pair_oxdna_excv.h" +#include "mf_oxdna.h" +#include "atom.h" +#include "comm.h" +#include "force.h" +#include "neighbor.h" +#include "neigh_list.h" +#include "neigh_request.h" +#include "update.h" +#include "integrate.h" +#include "math_const.h" +#include "memory.h" +#include "error.h" +#include "atom_vec_ellipsoid.h" +#include "math_extra.h" + +using namespace LAMMPS_NS; +using namespace MathConst; +using namespace MFOxdna; + +/* ---------------------------------------------------------------------- */ + +PairOxdnaExcv::PairOxdnaExcv(LAMMPS *lmp) : Pair(lmp) +{ + single_enable = 0; + writedata = 1; +} + +/* ---------------------------------------------------------------------- */ + +PairOxdnaExcv::~PairOxdnaExcv() +{ + if (allocated) { + + memory->destroy(setflag); + memory->destroy(cutsq); + + memory->destroy(epsilon_ss); + memory->destroy(sigma_ss); + memory->destroy(cut_ss_ast); + memory->destroy(b_ss); + memory->destroy(cut_ss_c); + memory->destroy(lj1_ss); + memory->destroy(lj2_ss); + memory->destroy(cutsq_ss_ast); + memory->destroy(cutsq_ss_c); + + memory->destroy(epsilon_sb); + memory->destroy(sigma_sb); + memory->destroy(cut_sb_ast); + memory->destroy(b_sb); + memory->destroy(cut_sb_c); + memory->destroy(lj1_sb); + memory->destroy(lj2_sb); + memory->destroy(cutsq_sb_ast); + memory->destroy(cutsq_sb_c); + + memory->destroy(epsilon_bb); + memory->destroy(sigma_bb); + memory->destroy(cut_bb_ast); + memory->destroy(b_bb); + memory->destroy(cut_bb_c); + memory->destroy(lj1_bb); + memory->destroy(lj2_bb); + memory->destroy(cutsq_bb_ast); + memory->destroy(cutsq_bb_c); + + } +} + +/* ---------------------------------------------------------------------- + compute function for oxDNA pair interactions + s=sugar-phosphate backbone site, b=base site, st=stacking site +------------------------------------------------------------------------- */ + +void PairOxdnaExcv::compute(int eflag, int vflag) +{ + + double delf[3],delta[3],deltb[3]; // force, torque increment; + double evdwl,fpair,factor_lj; + double rtmp_s[3],rtmp_b[3]; + double delr_ss[3],rsq_ss,delr_sb[3],rsq_sb; + double delr_bs[3],rsq_bs,delr_bb[3],rsq_bb; + + // distances COM-backbone site, COM-base site + double d_cs=-0.24, d_cb=0.56; + // vectors COM-backbone site, COM-base site in lab frame + double ra_cs[3],ra_cb[3]; + double rb_cs[3],rb_cb[3]; + + // quaternions and Cartesian unit vectors in lab frame + double *qa,ax[3],ay[3],az[3]; + double *qb,bx[3],by[3],bz[3]; + double *special_lj = force->special_lj; + + double **x = atom->x; + double **f = atom->f; + double **torque = atom->torque; + int *type = atom->type; + + int nlocal = atom->nlocal; + int newton_pair = force->newton_pair; + int *alist,*blist,*numneigh,**firstneigh; + + AtomVecEllipsoid *avec = (AtomVecEllipsoid *) atom->style_match("ellipsoid"); + AtomVecEllipsoid::Bonus *bonus = avec->bonus; + + int a,b,ia,ib,anum,bnum,atype,btype; + + evdwl = 0.0; + if (eflag || vflag) ev_setup(eflag,vflag); + else evflag = vflag_fdotr = 0; + + anum = list->inum; + alist = list->ilist; + numneigh = list->numneigh; + firstneigh = list->firstneigh; + + // loop over pair interaction neighbours of my atoms + + for (ia = 0; ia < anum; ia++) { + + a = alist[ia]; + atype = type[a]; + + qa=bonus[a].quat; + MathExtra::q_to_exyz(qa,ax,ay,az); + + // position of backbone site a + ra_cs[0] = d_cs*ax[0]; + ra_cs[1] = d_cs*ax[1]; + ra_cs[2] = d_cs*ax[2]; + rtmp_s[0] = x[a][0] + ra_cs[0]; + rtmp_s[1] = x[a][1] + ra_cs[1]; + rtmp_s[2] = x[a][2] + ra_cs[2]; + + // position of base site a + ra_cb[0] = d_cb*ax[0]; + ra_cb[1] = d_cb*ax[1]; + ra_cb[2] = d_cb*ax[2]; + rtmp_b[0] = x[a][0] + ra_cb[0]; + rtmp_b[1] = x[a][1] + ra_cb[1]; + rtmp_b[2] = x[a][2] + ra_cb[2]; + + blist = firstneigh[a]; + bnum = numneigh[a]; + + for (ib = 0; ib < bnum; ib++) { + + b = blist[ib]; + factor_lj = special_lj[sbmask(b)]; // = 0 for nearest neighbours + b &= NEIGHMASK; + + btype = type[b]; + + qb=bonus[b].quat; + MathExtra::q_to_exyz(qb,bx,by,bz); + + rb_cs[0] = d_cs*bx[0]; + rb_cs[1] = d_cs*bx[1]; + rb_cs[2] = d_cs*bx[2]; + rb_cb[0] = d_cb*bx[0]; + rb_cb[1] = d_cb*bx[1]; + rb_cb[2] = d_cb*bx[2]; + + // vector backbone site b to a + delr_ss[0] = rtmp_s[0] - (x[b][0] + rb_cs[0]); + delr_ss[1] = rtmp_s[1] - (x[b][1] + rb_cs[1]); + delr_ss[2] = rtmp_s[2] - (x[b][2] + rb_cs[2]); + rsq_ss = delr_ss[0]*delr_ss[0] + delr_ss[1]*delr_ss[1] + delr_ss[2]*delr_ss[2]; + + // vector base site b to backbone site a + delr_sb[0] = rtmp_s[0] - (x[b][0] + rb_cb[0]); + delr_sb[1] = rtmp_s[1] - (x[b][1] + rb_cb[1]); + delr_sb[2] = rtmp_s[2] - (x[b][2] + rb_cb[2]); + rsq_sb = delr_sb[0]*delr_sb[0] + delr_sb[1]*delr_sb[1] + delr_sb[2]*delr_sb[2]; + + // vector backbone site b to base site a + delr_bs[0] = rtmp_b[0] - (x[b][0] + rb_cs[0]); + delr_bs[1] = rtmp_b[1] - (x[b][1] + rb_cs[1]); + delr_bs[2] = rtmp_b[2] - (x[b][2] + rb_cs[2]); + rsq_bs = delr_bs[0]*delr_bs[0] + delr_bs[1]*delr_bs[1] + delr_bs[2]*delr_bs[2]; + + // vector base site b to a + delr_bb[0] = rtmp_b[0] - (x[b][0] + rb_cb[0]); + delr_bb[1] = rtmp_b[1] - (x[b][1] + rb_cb[1]); + delr_bb[2] = rtmp_b[2] - (x[b][2] + rb_cb[2]); + rsq_bb = delr_bb[0]*delr_bb[0] + delr_bb[1]*delr_bb[1] + delr_bb[2]*delr_bb[2]; + + // excluded volume interaction + + // backbone-backbone + if (rsq_ss < cutsq_ss_c[atype][btype]) { + + evdwl = F3(rsq_ss,cutsq_ss_ast[atype][btype],cut_ss_c[atype][btype],lj1_ss[atype][btype], + lj2_ss[atype][btype],epsilon_ss[atype][btype],b_ss[atype][btype],fpair); + + // knock out nearest-neighbour interaction between ss + fpair *= factor_lj; + evdwl *= factor_lj; + + // increment energy and virial + if (evflag) ev_tally(a,b,nlocal,newton_pair, + evdwl,0.0,fpair,delr_ss[0],delr_ss[1],delr_ss[2]); + + delf[0] = delr_ss[0]*fpair; + delf[1] = delr_ss[1]*fpair; + delf[2] = delr_ss[2]*fpair; + + f[a][0] += delf[0]; + f[a][1] += delf[1]; + f[a][2] += delf[2]; + + MathExtra::cross3(ra_cs,delf,delta); + + torque[a][0] += delta[0]; + torque[a][1] += delta[1]; + torque[a][2] += delta[2]; + + if (newton_pair || b < nlocal) { + + f[b][0] -= delf[0]; + f[b][1] -= delf[1]; + f[b][2] -= delf[2]; + + MathExtra::cross3(rb_cs,delf,deltb); + + torque[b][0] -= deltb[0]; + torque[b][1] -= deltb[1]; + torque[b][2] -= deltb[2]; + + } + + } + + + // backbone-base + if (rsq_sb < cutsq_sb_c[atype][btype]) { + + evdwl = F3(rsq_sb,cutsq_sb_ast[atype][btype],cut_sb_c[atype][btype],lj1_sb[atype][btype], + lj2_sb[atype][btype],epsilon_sb[atype][btype],b_sb[atype][btype],fpair); + + // increment energy and virial + if (evflag) ev_tally(a,b,nlocal,newton_pair, + evdwl,0.0,fpair,delr_sb[0],delr_sb[1],delr_sb[2]); + + delf[0] = delr_sb[0]*fpair; + delf[1] = delr_sb[1]*fpair; + delf[2] = delr_sb[2]*fpair; + + f[a][0] += delf[0]; + f[a][1] += delf[1]; + f[a][2] += delf[2]; + + MathExtra::cross3(ra_cs,delf,delta); + + torque[a][0] += delta[0]; + torque[a][1] += delta[1]; + torque[a][2] += delta[2]; + + if (newton_pair || b < nlocal) { + + f[b][0] -= delf[0]; + f[b][1] -= delf[1]; + f[b][2] -= delf[2]; + + MathExtra::cross3(rb_cb,delf,deltb); + + torque[b][0] -= deltb[0]; + torque[b][1] -= deltb[1]; + torque[b][2] -= deltb[2]; + + } + + } + + // base-backbone + if (rsq_bs < cutsq_sb_c[atype][btype]) { + + evdwl = F3(rsq_bs,cutsq_sb_ast[atype][btype],cut_sb_c[atype][btype],lj1_sb[atype][btype], + lj2_sb[atype][btype],epsilon_sb[atype][btype],b_sb[atype][btype],fpair); + + // increment energy and virial + if (evflag) ev_tally(a,b,nlocal,newton_pair, + evdwl,0.0,fpair,delr_bs[0],delr_bs[1],delr_bs[2]); + + delf[0] = delr_bs[0]*fpair; + delf[1] = delr_bs[1]*fpair; + delf[2] = delr_bs[2]*fpair; + + f[a][0] += delf[0]; + f[a][1] += delf[1]; + f[a][2] += delf[2]; + + MathExtra::cross3(ra_cb,delf,delta); + + torque[a][0] += delta[0]; + torque[a][1] += delta[1]; + torque[a][2] += delta[2]; + + if (newton_pair || b < nlocal) { + + f[b][0] -= delf[0]; + f[b][1] -= delf[1]; + f[b][2] -= delf[2]; + + MathExtra::cross3(rb_cs,delf,deltb); + + torque[b][0] -= deltb[0]; + torque[b][1] -= deltb[1]; + torque[b][2] -= deltb[2]; + + } + + } + + // base-base + if (rsq_bb < cutsq_bb_c[atype][btype]) { + + evdwl = F3(rsq_bb,cutsq_bb_ast[atype][btype],cut_bb_c[atype][btype],lj1_bb[atype][btype], + lj2_bb[atype][btype],epsilon_bb[atype][btype],b_bb[atype][btype],fpair); + + // increment energy and virial + if (evflag) ev_tally(a,b,nlocal,newton_pair, + evdwl,0.0,fpair,delr_bb[0],delr_bb[1],delr_bb[2]); + + delf[0] = delr_bb[0]*fpair; + delf[1] = delr_bb[1]*fpair; + delf[2] = delr_bb[2]*fpair; + + f[a][0] += delf[0]; + f[a][1] += delf[1]; + f[a][2] += delf[2]; + + MathExtra::cross3(ra_cb,delf,delta); + + torque[a][0] += delta[0]; + torque[a][1] += delta[1]; + torque[a][2] += delta[2]; + + if (newton_pair || b < nlocal) { + + f[b][0] -= delf[0]; + f[b][1] -= delf[1]; + f[b][2] -= delf[2]; + + MathExtra::cross3(rb_cb,delf,deltb); + + torque[b][0] -= deltb[0]; + torque[b][1] -= deltb[1]; + torque[b][2] -= deltb[2]; + + } + + } + // end excluded volume interaction + + } + } + + if (vflag_fdotr) virial_fdotr_compute(); + +} + +/* ---------------------------------------------------------------------- + allocate all arrays +------------------------------------------------------------------------- */ + +void PairOxdnaExcv::allocate() +{ + allocated = 1; + int n = atom->ntypes; + + memory->create(setflag,n+1,n+1,"pair:setflag"); + for (int i = 1; i <= n; i++) + for (int j = i; j <= n; j++) + setflag[i][j] = 0; + + memory->create(cutsq,n+1,n+1,"pair:cutsq"); + + memory->create(epsilon_ss,n+1,n+1,"pair:epsilon_ss"); + memory->create(sigma_ss,n+1,n+1,"pair:sigma_ss"); + memory->create(cut_ss_ast,n+1,n+1,"pair:cut_ss_ast"); + memory->create(b_ss,n+1,n+1,"pair:b_ss"); + memory->create(cut_ss_c,n+1,n+1,"pair:cut_ss_c"); + memory->create(lj1_ss,n+1,n+1,"pair:lj1_ss"); + memory->create(lj2_ss,n+1,n+1,"pair:lj2_ss"); + memory->create(cutsq_ss_ast,n+1,n+1,"pair:cutsq_ss_ast"); + memory->create(cutsq_ss_c,n+1,n+1,"pair:cutsq_ss_c"); + + memory->create(epsilon_sb,n+1,n+1,"pair:epsilon_sb"); + memory->create(sigma_sb,n+1,n+1,"pair:sigma_sb"); + memory->create(cut_sb_ast,n+1,n+1,"pair:cut_sb_ast"); + memory->create(b_sb,n+1,n+1,"pair:b_sb"); + memory->create(cut_sb_c,n+1,n+1,"pair:cut_sb_c"); + memory->create(lj1_sb,n+1,n+1,"pair:lj1_sb"); + memory->create(lj2_sb,n+1,n+1,"pair:lj2_sb"); + memory->create(cutsq_sb_ast,n+1,n+1,"pair:cutsq_sb_ast"); + memory->create(cutsq_sb_c,n+1,n+1,"pair:cutsq_sb_c"); + + memory->create(epsilon_bb,n+1,n+1,"pair:epsilon_bb"); + memory->create(sigma_bb,n+1,n+1,"pair:sigma_bb"); + memory->create(cut_bb_ast,n+1,n+1,"pair:cut_bb_ast"); + memory->create(b_bb,n+1,n+1,"pair:b_bb"); + memory->create(cut_bb_c,n+1,n+1,"pair:cut_bb_c"); + memory->create(lj1_bb,n+1,n+1,"pair:lj1_bb"); + memory->create(lj2_bb,n+1,n+1,"pair:lj2_bb"); + memory->create(cutsq_bb_ast,n+1,n+1,"pair:cutsq_bb_ast"); + memory->create(cutsq_bb_c,n+1,n+1,"pair:cutsq_bb_c"); + +} + +/* ---------------------------------------------------------------------- + global settings +------------------------------------------------------------------------- */ + +void PairOxdnaExcv::settings(int narg, char **arg) +{ + if (narg != 0) error->all(FLERR,"Illegal pair_style command"); + +} + +/* ---------------------------------------------------------------------- + set coeffs for one or more type pairs +------------------------------------------------------------------------- */ + +void PairOxdnaExcv::coeff(int narg, char **arg) +{ + int count; + + if (narg != 11) error->all(FLERR,"Incorrect args for pair coefficients in oxdna_excv"); + if (!allocated) allocate(); + + int ilo,ihi,jlo,jhi; + force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi); + force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi); + + count = 0; + + double epsilon_ss_one, sigma_ss_one; + double cut_ss_ast_one, cut_ss_c_one, b_ss_one; + + double epsilon_sb_one, sigma_sb_one; + double cut_sb_ast_one, cut_sb_c_one, b_sb_one; + + double epsilon_bb_one, sigma_bb_one; + double cut_bb_ast_one, cut_bb_c_one, b_bb_one; + + // Excluded volume interaction + // LJ parameters + epsilon_ss_one = force->numeric(FLERR,arg[2]); + sigma_ss_one = force->numeric(FLERR,arg[3]); + cut_ss_ast_one = force->numeric(FLERR,arg[4]); + + // smoothing - determined through continuity and differentiability + b_ss_one = 4.0/sigma_ss_one + *(6.0*pow(sigma_ss_one/cut_ss_ast_one,7)-12.0*pow(sigma_ss_one/cut_ss_ast_one,13)) + *4.0/sigma_ss_one*(6.0*pow(sigma_ss_one/cut_ss_ast_one,7)-12.0*pow(sigma_ss_one/cut_ss_ast_one,13)) + /4.0/(4.0*(pow(sigma_ss_one/cut_ss_ast_one,12)-pow(sigma_ss_one/cut_ss_ast_one,6))); + + cut_ss_c_one = cut_ss_ast_one + - 2.0*4.0*(pow(sigma_ss_one/cut_ss_ast_one,12)-pow(sigma_ss_one/cut_ss_ast_one,6)) + /(4.0/sigma_ss_one*(6.0*pow(sigma_ss_one/cut_ss_ast_one,7)-12.0*pow(sigma_ss_one/cut_ss_ast_one,13))); + + for (int i = ilo; i <= ihi; i++) { + for (int j = MAX(jlo,i); j <= jhi; j++) { + epsilon_ss[i][j] = epsilon_ss_one; + sigma_ss[i][j] = sigma_ss_one; + cut_ss_ast[i][j] = cut_ss_ast_one; + b_ss[i][j] = b_ss_one; + cut_ss_c[i][j] = cut_ss_c_one; + setflag[i][j] = 1; + count++; + } + } + + if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients in oxdna_excv"); + + count = 0; + + // LJ parameters + epsilon_sb_one = force->numeric(FLERR,arg[5]); + sigma_sb_one = force->numeric(FLERR,arg[6]); + cut_sb_ast_one = force->numeric(FLERR,arg[7]); + + // smoothing - determined through continuity and differentiability + b_sb_one = 4.0/sigma_sb_one + *(6.0*pow(sigma_sb_one/cut_sb_ast_one,7)-12.0*pow(sigma_sb_one/cut_sb_ast_one,13)) + *4.0/sigma_sb_one*(6.0*pow(sigma_sb_one/cut_sb_ast_one,7)-12.0*pow(sigma_sb_one/cut_sb_ast_one,13)) + /4.0/(4.0*(pow(sigma_sb_one/cut_sb_ast_one,12)-pow(sigma_sb_one/cut_sb_ast_one,6))); + + cut_sb_c_one = cut_sb_ast_one + - 2.0*4.0*(pow(sigma_sb_one/cut_sb_ast_one,12)-pow(sigma_sb_one/cut_sb_ast_one,6)) + /(4.0/sigma_sb_one*(6.0*pow(sigma_sb_one/cut_sb_ast_one,7)-12.0*pow(sigma_sb_one/cut_sb_ast_one,13))); + + for (int i = ilo; i <= ihi; i++) { + for (int j = MAX(jlo,i); j <= jhi; j++) { + epsilon_sb[i][j] = epsilon_sb_one; + sigma_sb[i][j] = sigma_sb_one; + cut_sb_ast[i][j] = cut_sb_ast_one; + b_sb[i][j] = b_sb_one; + cut_sb_c[i][j] = cut_sb_c_one; + setflag[i][j] = 1; + count++; + } + } + + if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients in oxdna_excv"); + + count = 0; + + // LJ parameters + epsilon_bb_one = force->numeric(FLERR,arg[8]); + sigma_bb_one = force->numeric(FLERR,arg[9]); + cut_bb_ast_one = force->numeric(FLERR,arg[10]); + + // smoothing - determined through continuity and differentiability + b_bb_one = 4.0/sigma_bb_one + *(6.0*pow(sigma_bb_one/cut_bb_ast_one,7)-12.0*pow(sigma_bb_one/cut_bb_ast_one,13)) + *4.0/sigma_bb_one*(6.0*pow(sigma_bb_one/cut_bb_ast_one,7)-12.0*pow(sigma_bb_one/cut_bb_ast_one,13)) + /4.0/(4.0*(pow(sigma_bb_one/cut_bb_ast_one,12)-pow(sigma_bb_one/cut_bb_ast_one,6))); + + cut_bb_c_one = cut_bb_ast_one + - 2.0*4.0*(pow(sigma_bb_one/cut_bb_ast_one,12)-pow(sigma_bb_one/cut_bb_ast_one,6)) + /(4.0/sigma_bb_one*(6.0*pow(sigma_bb_one/cut_bb_ast_one,7)-12.0*pow(sigma_bb_one/cut_bb_ast_one,13))); + + for (int i = ilo; i <= ihi; i++) { + for (int j = MAX(jlo,i); j <= jhi; j++) { + epsilon_bb[i][j] = epsilon_bb_one; + sigma_bb[i][j] = sigma_bb_one; + cut_bb_ast[i][j] = cut_bb_ast_one; + b_bb[i][j] = b_bb_one; + cut_bb_c[i][j] = cut_bb_c_one; + setflag[i][j] = 1; + count++; + } + } + + if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients in oxdna_excv"); + +} + +/* ---------------------------------------------------------------------- + init specific to this pair style +------------------------------------------------------------------------- */ + +void PairOxdnaExcv::init_style() +{ + int irequest; + + // request regular neighbor lists + + irequest = neighbor->request(this,instance_me); + +} + +/* ---------------------------------------------------------------------- + neighbor callback to inform pair style of neighbor list to use regular +------------------------------------------------------------------------- */ + +void PairOxdnaExcv::init_list(int id, NeighList *ptr) +{ + if (id == 0) list = ptr; + if (id > 0) error->all(FLERR,"Respa not supported"); + +} + + +/* ---------------------------------------------------------------------- + init for one type pair i,j and corresponding j,i +------------------------------------------------------------------------- */ + +double PairOxdnaExcv::init_one(int i, int j) +{ + + if (setflag[i][j] == 0) { + error->all(FLERR,"Coefficient mixing not defined in oxDNA"); + } + if (offset_flag) { + error->all(FLERR,"Offset not supported in oxDNA"); + } + + epsilon_ss[j][i] = epsilon_ss[i][j]; + sigma_ss[j][i] = sigma_ss[i][j]; + cut_ss_ast[j][i] = cut_ss_ast[i][j]; + cut_ss_c[j][i] = cut_ss_c[i][j]; + b_ss[j][i] = b_ss[i][j]; + + epsilon_sb[j][i] = epsilon_sb[i][j]; + sigma_sb[j][i] = sigma_sb[i][j]; + cut_sb_ast[j][i] = cut_sb_ast[i][j]; + cut_sb_c[j][i] = cut_sb_c[i][j]; + b_sb[j][i] = b_sb[i][j]; + + epsilon_bb[j][i] = epsilon_bb[i][j]; + sigma_bb[j][i] = sigma_bb[i][j]; + cut_bb_ast[j][i] = cut_bb_ast[i][j]; + cut_bb_c[j][i] = cut_bb_c[i][j]; + b_bb[j][i] = b_bb[i][j]; + + // excluded volume auxiliary parameters + + lj1_ss[i][j] = 4.0 * epsilon_ss[i][j] * pow(sigma_ss[i][j],12.0); + lj2_ss[i][j] = 4.0 * epsilon_ss[i][j] * pow(sigma_ss[i][j],6.0); + + lj1_sb[i][j] = 4.0 * epsilon_sb[i][j] * pow(sigma_sb[i][j],12.0); + lj2_sb[i][j] = 4.0 * epsilon_sb[i][j] * pow(sigma_sb[i][j],6.0); + + lj1_bb[i][j] = 4.0 * epsilon_bb[i][j] * pow(sigma_bb[i][j],12.0); + lj2_bb[i][j] = 4.0 * epsilon_bb[i][j] * pow(sigma_bb[i][j],6.0); + + lj1_ss[j][i] = lj1_ss[i][j]; + lj2_ss[j][i] = lj2_ss[i][j]; + + lj1_sb[j][i] = lj1_sb[i][j]; + lj2_sb[j][i] = lj2_sb[i][j]; + + lj1_bb[j][i] = lj1_bb[i][j]; + lj2_bb[j][i] = lj2_bb[i][j]; + + cutsq_ss_ast[i][j] = cut_ss_ast[i][j]*cut_ss_ast[i][j]; + cutsq_ss_c[i][j] = cut_ss_c[i][j]*cut_ss_c[i][j]; + + cutsq_sb_ast[i][j] = cut_sb_ast[i][j]*cut_sb_ast[i][j]; + cutsq_sb_c[i][j] = cut_sb_c[i][j]*cut_sb_c[i][j]; + + cutsq_bb_ast[i][j] = cut_bb_ast[i][j]*cut_bb_ast[i][j]; + cutsq_bb_c[i][j] = cut_bb_c[i][j]*cut_bb_c[i][j]; + + cutsq_ss_ast[j][i] = cutsq_ss_ast[i][j]; + cutsq_ss_c[j][i] = cutsq_ss_c[i][j]; + + cutsq_sb_ast[j][i] = cutsq_sb_ast[i][j]; + cutsq_sb_c[j][i] = cutsq_sb_c[i][j]; + + cutsq_bb_ast[j][i] = cutsq_bb_ast[i][j]; + cutsq_bb_c[j][i] = cutsq_bb_c[i][j]; + + // set the master list distance cutoff + return cut_ss_ast[i][j]; + +} + +/* ---------------------------------------------------------------------- + proc 0 writes to restart file +------------------------------------------------------------------------- */ + +void PairOxdnaExcv::write_restart(FILE *fp) +{ + write_restart_settings(fp); + + int i,j; + for (i = 1; i <= atom->ntypes; i++) + for (j = i; j <= atom->ntypes; j++) { + fwrite(&setflag[i][j],sizeof(int),1,fp); + if (setflag[i][j]) { + + fwrite(&epsilon_ss[i][j],sizeof(double),1,fp); + fwrite(&sigma_ss[i][j],sizeof(double),1,fp); + fwrite(&cut_ss_ast[i][j],sizeof(double),1,fp); + fwrite(&b_ss[i][j],sizeof(double),1,fp); + fwrite(&cut_ss_c[i][j],sizeof(double),1,fp); + fwrite(&epsilon_sb[i][j],sizeof(double),1,fp); + fwrite(&sigma_sb[i][j],sizeof(double),1,fp); + fwrite(&cut_sb_ast[i][j],sizeof(double),1,fp); + fwrite(&b_sb[i][j],sizeof(double),1,fp); + fwrite(&cut_sb_c[i][j],sizeof(double),1,fp); + fwrite(&epsilon_bb[i][j],sizeof(double),1,fp); + fwrite(&sigma_bb[i][j],sizeof(double),1,fp); + fwrite(&cut_bb_ast[i][j],sizeof(double),1,fp); + fwrite(&b_bb[i][j],sizeof(double),1,fp); + fwrite(&cut_bb_c[i][j],sizeof(double),1,fp); + + } + } +} + +/* ---------------------------------------------------------------------- + proc 0 reads from restart file, bcasts +------------------------------------------------------------------------- */ + +void PairOxdnaExcv::read_restart(FILE *fp) +{ + read_restart_settings(fp); + allocate(); + + int i,j; + int me = comm->me; + for (i = 1; i <= atom->ntypes; i++) + for (j = i; j <= atom->ntypes; j++) { + if (me == 0) fread(&setflag[i][j],sizeof(int),1,fp); + MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world); + if (setflag[i][j]) { + if (me == 0) { + + fread(&epsilon_ss[i][j],sizeof(double),1,fp); + fread(&sigma_ss[i][j],sizeof(double),1,fp); + fread(&cut_ss_ast[i][j],sizeof(double),1,fp); + fread(&b_ss[i][j],sizeof(double),1,fp); + fread(&cut_ss_c[i][j],sizeof(double),1,fp); + fread(&epsilon_sb[i][j],sizeof(double),1,fp); + fread(&sigma_sb[i][j],sizeof(double),1,fp); + fread(&cut_sb_ast[i][j],sizeof(double),1,fp); + fread(&b_sb[i][j],sizeof(double),1,fp); + fread(&cut_sb_c[i][j],sizeof(double),1,fp); + fread(&epsilon_bb[i][j],sizeof(double),1,fp); + fread(&sigma_bb[i][j],sizeof(double),1,fp); + fread(&cut_bb_ast[i][j],sizeof(double),1,fp); + fread(&b_bb[i][j],sizeof(double),1,fp); + fread(&cut_bb_c[i][j],sizeof(double),1,fp); + + } + + MPI_Bcast(&epsilon_ss[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&sigma_ss[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&cut_ss_ast[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&b_ss[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&cut_ss_c[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&epsilon_sb[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&sigma_sb[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&cut_sb_ast[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&b_sb[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&cut_sb_c[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&epsilon_bb[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&sigma_bb[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&cut_bb_ast[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&b_bb[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&cut_bb_c[i][j],1,MPI_DOUBLE,0,world); + + } + } +} + +/* ---------------------------------------------------------------------- + proc 0 writes to restart file +------------------------------------------------------------------------- */ + +void PairOxdnaExcv::write_restart_settings(FILE *fp) +{ + fwrite(&offset_flag,sizeof(int),1,fp); + fwrite(&mix_flag,sizeof(int),1,fp); + fwrite(&tail_flag,sizeof(int),1,fp); +} + +/* ---------------------------------------------------------------------- + proc 0 reads from restart file, bcasts +------------------------------------------------------------------------- */ + +void PairOxdnaExcv::read_restart_settings(FILE *fp) +{ + int me = comm->me; + if (me == 0) { + fread(&offset_flag,sizeof(int),1,fp); + fread(&mix_flag,sizeof(int),1,fp); + fread(&tail_flag,sizeof(int),1,fp); + } + MPI_Bcast(&offset_flag,1,MPI_INT,0,world); + MPI_Bcast(&mix_flag,1,MPI_INT,0,world); + MPI_Bcast(&tail_flag,1,MPI_INT,0,world); +} + +/* ---------------------------------------------------------------------- + proc 0 writes to data file +------------------------------------------------------------------------- */ + +void PairOxdnaExcv::write_data(FILE *fp) +{ + for (int i = 1; i <= atom->ntypes; i++) + fprintf(fp,"%d\ + %g %g %g %g %g\ + %g %g %g %g %g\ + %g %g %g %g %g\ + \n",i, + epsilon_ss[i][i],sigma_ss[i][i],cut_ss_ast[i][i],b_ss[i][i],cut_ss_c[i][i], + epsilon_sb[i][i],sigma_sb[i][i],cut_sb_ast[i][i],b_sb[i][i],cut_sb_c[i][i], + epsilon_bb[i][i],sigma_bb[i][i],cut_bb_ast[i][i],b_bb[i][i],cut_bb_c[i][i]); +} + +/* ---------------------------------------------------------------------- + proc 0 writes all pairs to data file +------------------------------------------------------------------------- */ + +void PairOxdnaExcv::write_data_all(FILE *fp) +{ + for (int i = 1; i <= atom->ntypes; i++) + for (int j = i; j <= atom->ntypes; j++) + fprintf(fp,"%d %d\ + %g %g %g %g %g\ + %g %g %g %g %g\ + %g %g %g %g %g\ + \n",i,j, + epsilon_ss[i][j],sigma_ss[i][j],cut_ss_ast[i][j],b_ss[i][j],cut_ss_c[i][j], + epsilon_sb[i][j],sigma_sb[i][j],cut_sb_ast[i][j],b_sb[i][j],cut_sb_c[i][j], + epsilon_bb[i][j],sigma_bb[i][j],cut_bb_ast[i][j],b_bb[i][j],cut_bb_c[i][j]); +} + +/* ---------------------------------------------------------------------- */ + +void *PairOxdnaExcv::extract(const char *str, int &dim) +{ + dim = 2; + + if (strcmp(str,"epsilon_ss") == 0) return (void *) epsilon_ss; + if (strcmp(str,"sigma_ss") == 0) return (void *) sigma_ss; + if (strcmp(str,"cut_ss_ast") == 0) return (void *) cut_ss_ast; + if (strcmp(str,"b_ss") == 0) return (void *) b_ss; + if (strcmp(str,"cut_ss_c") == 0) return (void *) cut_ss_c; + if (strcmp(str,"epsilon_sb") == 0) return (void *) epsilon_sb; + if (strcmp(str,"sigma_sb") == 0) return (void *) sigma_sb; + if (strcmp(str,"cut_sb_ast") == 0) return (void *) cut_sb_ast; + if (strcmp(str,"b_sb") == 0) return (void *) b_sb; + if (strcmp(str,"cut_sb_c") == 0) return (void *) cut_sb_c; + if (strcmp(str,"epsilon_bb") == 0) return (void *) epsilon_bb; + if (strcmp(str,"sigma_bb") == 0) return (void *) sigma_bb; + if (strcmp(str,"cut_bb_ast") == 0) return (void *) cut_bb_ast; + if (strcmp(str,"b_bb") == 0) return (void *) b_bb; + if (strcmp(str,"cut_bb_c") == 0) return (void *) cut_bb_c; + + return NULL; +} diff --git a/src/USER-CGDNA/pair_oxdna_excv.h b/src/USER-CGDNA/pair_oxdna_excv.h new file mode 100644 index 0000000000..c210402e84 --- /dev/null +++ b/src/USER-CGDNA/pair_oxdna_excv.h @@ -0,0 +1,80 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ +/* ---------------------------------------------------------------------- + Contributing author: Oliver Henrich (EPCC, University of Edinburgh) +------------------------------------------------------------------------- */ + +#ifdef PAIR_CLASS + +PairStyle(oxdna_excv,PairOxdnaExcv) + +#else + +#ifndef LMP_PAIR_OXDNA_EXCV_H +#define LMP_PAIR_OXDNA_EXCV_H + +#include "pair.h" + +namespace LAMMPS_NS { + +class PairOxdnaExcv : public Pair { + public: + PairOxdnaExcv(class LAMMPS *); + virtual ~PairOxdnaExcv(); + virtual void compute(int, int); + void settings(int, char **); + void coeff(int, char **); + void init_style(); + void init_list(int, class NeighList *); + double init_one(int, int); + void write_restart(FILE *); + void read_restart(FILE *); + void write_restart_settings(FILE *); + void read_restart_settings(FILE *); + void write_data(FILE *); + void write_data_all(FILE *); + void *extract(const char *, int &); + + protected: + // s=sugar-phosphate backbone site, b=base site, st=stacking site + + // excluded volume interaction + double **epsilon_ss, **sigma_ss, **cut_ss_ast, **cutsq_ss_ast; + double **lj1_ss, **lj2_ss, **b_ss, **cut_ss_c, **cutsq_ss_c; + double **epsilon_sb, **sigma_sb, **cut_sb_ast, **cutsq_sb_ast; + double **lj1_sb, **lj2_sb, **b_sb, **cut_sb_c, **cutsq_sb_c; + double **epsilon_bb, **sigma_bb, **cut_bb_ast, **cutsq_bb_ast; + double **lj1_bb, **lj2_bb, **b_bb, **cut_bb_c, **cutsq_bb_c; + + virtual void allocate(); + +}; + +} + +#endif +#endif + +/* ERROR/WARNING messages: + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Incorrect args for pair coefficients + +Self-explanatory. Check the input script or data file. + +*/ diff --git a/src/USER-CGDNA/pair_oxdna_hbond.cpp b/src/USER-CGDNA/pair_oxdna_hbond.cpp new file mode 100644 index 0000000000..3bf6eb37d4 --- /dev/null +++ b/src/USER-CGDNA/pair_oxdna_hbond.cpp @@ -0,0 +1,1199 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ +/* ---------------------------------------------------------------------- + Contributing author: Oliver Henrich (EPCC, University of Edinburgh) +------------------------------------------------------------------------- */ + +#include "math.h" +#include "stdio.h" +#include "stdlib.h" +#include "string.h" +#include "pair_oxdna_hbond.h" +#include "mf_oxdna.h" +#include "atom.h" +#include "comm.h" +#include "force.h" +#include "neighbor.h" +#include "neigh_list.h" +#include "neigh_request.h" +#include "update.h" +#include "integrate.h" +#include "math_const.h" +#include "memory.h" +#include "error.h" +#include "atom_vec_ellipsoid.h" +#include "math_extra.h" + +using namespace LAMMPS_NS; +using namespace MathConst; +using namespace MFOxdna; + +/* ---------------------------------------------------------------------- */ + +PairOxdnaHbond::PairOxdnaHbond(LAMMPS *lmp) : Pair(lmp) +{ + single_enable = 0; + writedata = 1; +} + +/* ---------------------------------------------------------------------- */ + +PairOxdnaHbond::~PairOxdnaHbond() +{ + if (allocated) { + + memory->destroy(setflag); + memory->destroy(cutsq); + + memory->destroy(epsilon_hb); + memory->destroy(a_hb); + memory->destroy(cut_hb_0); + memory->destroy(cut_hb_c); + memory->destroy(cut_hb_lo); + memory->destroy(cut_hb_hi); + memory->destroy(cut_hb_lc); + memory->destroy(cut_hb_hc); + memory->destroy(b_hb_lo); + memory->destroy(b_hb_hi); + memory->destroy(shift_hb); + + memory->destroy(a_hb1); + memory->destroy(theta_hb1_0); + memory->destroy(dtheta_hb1_ast); + memory->destroy(b_hb1); + memory->destroy(dtheta_hb1_c); + + memory->destroy(a_hb2); + memory->destroy(theta_hb2_0); + memory->destroy(dtheta_hb2_ast); + memory->destroy(b_hb2); + memory->destroy(dtheta_hb2_c); + + memory->destroy(a_hb3); + memory->destroy(theta_hb3_0); + memory->destroy(dtheta_hb3_ast); + memory->destroy(b_hb3); + memory->destroy(dtheta_hb3_c); + + memory->destroy(a_hb4); + memory->destroy(theta_hb4_0); + memory->destroy(dtheta_hb4_ast); + memory->destroy(b_hb4); + memory->destroy(dtheta_hb4_c); + + memory->destroy(a_hb7); + memory->destroy(theta_hb7_0); + memory->destroy(dtheta_hb7_ast); + memory->destroy(b_hb7); + memory->destroy(dtheta_hb7_c); + + memory->destroy(a_hb8); + memory->destroy(theta_hb8_0); + memory->destroy(dtheta_hb8_ast); + memory->destroy(b_hb8); + memory->destroy(dtheta_hb8_c); + + } +} + +/* ---------------------------------------------------------------------- + compute function for oxDNA pair interactions + hb=hydrogen bonding site +------------------------------------------------------------------------- */ + +void PairOxdnaHbond::compute(int eflag, int vflag) +{ + + double delf[3],delta[3],deltb[3]; // force, torque increment; + double evdwl,fpair,finc,tpair,factor_lj; + double delr_hb[3],delr_hb_norm[3],rsq_hb,r_hb,rinv_hb; + double theta1,t1dir[3],cost1; + double theta2,t2dir[3],cost2; + double theta3,t3dir[3],cost3; + double theta4,t4dir[3],cost4; + double theta7,t7dir[3],cost7; + double theta8,t8dir[3],cost8; + + // distance COM-hbonding site + double d_chb=0.56; + // vectors COM-h-bonding site in lab frame + double ra_chb[3],rb_chb[3]; + + // quaternions and Cartesian unit vectors in lab frame + double *qa,ax[3],ay[3],az[3]; + double *qb,bx[3],by[3],bz[3]; + + double **x = atom->x; + double **f = atom->f; + double **torque = atom->torque; + int *type = atom->type; + + int nlocal = atom->nlocal; + int newton_pair = force->newton_pair; + int *alist,*blist,*numneigh,**firstneigh; + double *special_lj = force->special_lj; + + AtomVecEllipsoid *avec = (AtomVecEllipsoid *) atom->style_match("ellipsoid"); + AtomVecEllipsoid::Bonus *bonus = avec->bonus; + + int a,b,ia,ib,anum,bnum,atype,btype; + + double f1,f4t1,f4t4,f4t2,f4t3,f4t7,f4t8; + double df1,df4t1,df4t4,df4t2,df4t3,df4t7,df4t8; + + evdwl = 0.0; + if (eflag || vflag) ev_setup(eflag,vflag); + else evflag = vflag_fdotr = 0; + + anum = list->inum; + alist = list->ilist; + numneigh = list->numneigh; + firstneigh = list->firstneigh; + + // loop over pair interaction neighbours of my atoms + + for (ia = 0; ia < anum; ia++) { + + a = alist[ia]; + atype = type[a]; + + qa=bonus[a].quat; + MathExtra::q_to_exyz(qa,ax,ay,az); + + ra_chb[0] = d_chb*ax[0]; + ra_chb[1] = d_chb*ax[1]; + ra_chb[2] = d_chb*ax[2]; + + blist = firstneigh[a]; + bnum = numneigh[a]; + + for (ib = 0; ib < bnum; ib++) { + + b = blist[ib]; + factor_lj = special_lj[sbmask(b)]; // = 0 for nearest neighbours + b &= NEIGHMASK; + + btype = type[b]; + + qb=bonus[b].quat; + MathExtra::q_to_exyz(qb,bx,by,bz); + + rb_chb[0] = d_chb*bx[0]; + rb_chb[1] = d_chb*bx[1]; + rb_chb[2] = d_chb*bx[2]; + + // vector h-bonding site b to a + delr_hb[0] = x[a][0] + ra_chb[0] - x[b][0] - rb_chb[0]; + delr_hb[1] = x[a][1] + ra_chb[1] - x[b][1] - rb_chb[1]; + delr_hb[2] = x[a][2] + ra_chb[2] - x[b][2] - rb_chb[2]; + + rsq_hb = delr_hb[0]*delr_hb[0] + delr_hb[1]*delr_hb[1] + delr_hb[2]*delr_hb[2]; + r_hb = sqrt(rsq_hb); + rinv_hb = 1.0/r_hb; + + delr_hb_norm[0] = delr_hb[0] * rinv_hb; + delr_hb_norm[1] = delr_hb[1] * rinv_hb; + delr_hb_norm[2] = delr_hb[2] * rinv_hb; + + f1 = F1(r_hb, epsilon_hb[atype][btype], a_hb[atype][btype], cut_hb_0[atype][btype], + cut_hb_lc[atype][btype], cut_hb_hc[atype][btype], cut_hb_lo[atype][btype], cut_hb_hi[atype][btype], + b_hb_lo[atype][btype], b_hb_hi[atype][btype], shift_hb[atype][btype]); + + // early rejection criterium + if (f1) { + + cost1 = -1.0*MathExtra::dot3(ax,bx); + if (cost1 > 1.0) cost1 = 1.0; + if (cost1 < -1.0) cost1 = -1.0; + theta1 = acos(cost1); + + f4t1 = F4(theta1, a_hb1[atype][btype], theta_hb1_0[atype][btype], dtheta_hb1_ast[atype][btype], + b_hb1[atype][btype], dtheta_hb1_c[atype][btype]); + + // early rejection criterium + if (f4t1) { + + cost2 = -1.0*MathExtra::dot3(ax,delr_hb_norm); + if (cost2 > 1.0) cost2 = 1.0; + if (cost2 < -1.0) cost2 = -1.0; + theta2 = acos(cost2); + + f4t2 = F4(theta2, a_hb2[atype][btype], theta_hb2_0[atype][btype], dtheta_hb2_ast[atype][btype], + b_hb2[atype][btype], dtheta_hb2_c[atype][btype]); + + // early rejection criterium + if (f4t2) { + + cost3 = MathExtra::dot3(bx,delr_hb_norm); + if (cost3 > 1.0) cost3 = 1.0; + if (cost3 < -1.0) cost3 = -1.0; + theta3 = acos(cost3); + + f4t3 = F4(theta3, a_hb3[atype][btype], theta_hb3_0[atype][btype], dtheta_hb3_ast[atype][btype], + b_hb3[atype][btype], dtheta_hb3_c[atype][btype]); + + // early rejection criterium + if (f4t3) { + + cost4 = MathExtra::dot3(az,bz); + if (cost4 > 1.0) cost4 = 1.0; + if (cost4 < -1.0) cost4 = -1.0; + theta4 = acos(cost4); + + f4t4 = F4(theta4, a_hb4[atype][btype], theta_hb4_0[atype][btype], dtheta_hb4_ast[atype][btype], + b_hb4[atype][btype], dtheta_hb4_c[atype][btype]); + + // early rejection criterium + if (f4t4) { + + cost7 = -1.0*MathExtra::dot3(az,delr_hb_norm); + if (cost7 > 1.0) cost7 = 1.0; + if (cost7 < -1.0) cost7 = -1.0; + theta7 = acos(cost7); + + f4t7 = F4(theta7, a_hb7[atype][btype], theta_hb7_0[atype][btype], dtheta_hb7_ast[atype][btype], + b_hb7[atype][btype], dtheta_hb7_c[atype][btype]); + + // early rejection criterium + if (f4t7) { + + cost8 = MathExtra::dot3(bz,delr_hb_norm); + if (cost8 > 1.0) cost8 = 1.0; + if (cost8 < -1.0) cost8 = -1.0; + theta8 = acos(cost8); + + f4t8 = F4(theta8, a_hb8[atype][btype], theta_hb8_0[atype][btype], dtheta_hb8_ast[atype][btype], + b_hb8[atype][btype], dtheta_hb8_c[atype][btype]); + + evdwl = f1 * f4t1 * f4t2 * f4t3 * f4t4 * f4t7 * f4t8 * factor_lj; + + // early rejection criterium + if (evdwl) { + + df1 = DF1(r_hb, epsilon_hb[atype][btype], a_hb[atype][btype], cut_hb_0[atype][btype], + cut_hb_lc[atype][btype], cut_hb_hc[atype][btype], cut_hb_lo[atype][btype], cut_hb_hi[atype][btype], + b_hb_lo[atype][btype], b_hb_hi[atype][btype]); + + df4t1 = DF4(theta1, a_hb1[atype][btype], theta_hb1_0[atype][btype], dtheta_hb1_ast[atype][btype], + b_hb1[atype][btype], dtheta_hb1_c[atype][btype])/sin(theta1); + + df4t2 = DF4(theta2, a_hb2[atype][btype], theta_hb2_0[atype][btype], dtheta_hb2_ast[atype][btype], + b_hb2[atype][btype], dtheta_hb2_c[atype][btype])/sin(theta2); + + df4t3 = DF4(theta3, a_hb3[atype][btype], theta_hb3_0[atype][btype], dtheta_hb3_ast[atype][btype], + b_hb3[atype][btype], dtheta_hb3_c[atype][btype])/sin(theta3); + + df4t4 = DF4(theta4, a_hb4[atype][btype], theta_hb4_0[atype][btype], dtheta_hb4_ast[atype][btype], + b_hb4[atype][btype], dtheta_hb4_c[atype][btype])/sin(theta4); + + df4t7 = DF4(theta7, a_hb7[atype][btype], theta_hb7_0[atype][btype], dtheta_hb7_ast[atype][btype], + b_hb7[atype][btype], dtheta_hb7_c[atype][btype])/sin(theta7); + + df4t8 = DF4(theta8, a_hb8[atype][btype], theta_hb8_0[atype][btype], dtheta_hb8_ast[atype][btype], + b_hb8[atype][btype], dtheta_hb8_c[atype][btype])/sin(theta8); + + // force, torque and virial contribution for forces between h-bonding sites + + fpair = 0.0; + + delf[0] = 0.0; + delf[1] = 0.0; + delf[2] = 0.0; + + delta[0] = 0.0; + delta[1] = 0.0; + delta[2] = 0.0; + + deltb[0] = 0.0; + deltb[1] = 0.0; + deltb[2] = 0.0; + + // radial force + finc = -df1 * f4t1 * f4t2 * f4t3 * f4t4 * f4t7 * f4t8 * factor_lj; + fpair += finc; + + delf[0] += delr_hb[0] * finc; + delf[1] += delr_hb[1] * finc; + delf[2] += delr_hb[2] * finc; + + // theta2 force + if (theta2) { + + finc = -f1 * f4t1 * df4t2 * f4t3 * f4t4 * f4t7 * f4t8 * rinv_hb * factor_lj; + fpair += finc; + + delf[0] += (delr_hb_norm[0]*cost2 + ax[0]) * finc; + delf[1] += (delr_hb_norm[1]*cost2 + ax[1]) * finc; + delf[2] += (delr_hb_norm[2]*cost2 + ax[2]) * finc; + + } + + // theta3 force + if (theta3) { + + finc = -f1 * f4t1 * f4t2 * df4t3 * f4t4 * f4t7 * f4t8 * rinv_hb * factor_lj; + fpair += finc; + + delf[0] += (delr_hb_norm[0]*cost3 - bx[0]) * finc; + delf[1] += (delr_hb_norm[1]*cost3 - bx[1]) * finc; + delf[2] += (delr_hb_norm[2]*cost3 - bx[2]) * finc; + + } + + // theta7 force + if (theta7) { + + finc = -f1 * f4t1 * f4t2 * f4t3 * f4t4 * df4t7 * f4t8 * rinv_hb * factor_lj; + fpair += finc; + + delf[0] += (delr_hb_norm[0]*cost7 + az[0]) * finc; + delf[1] += (delr_hb_norm[1]*cost7 + az[1]) * finc; + delf[2] += (delr_hb_norm[2]*cost7 + az[2]) * finc; + + } + + // theta8 force + if (theta8) { + + finc = -f1 * f4t1 * f4t2 * f4t3 * f4t4 * f4t7 * df4t8 * rinv_hb * factor_lj; + fpair += finc; + + delf[0] += (delr_hb_norm[0]*cost8 - bz[0]) * finc; + delf[1] += (delr_hb_norm[1]*cost8 - bz[1]) * finc; + delf[2] += (delr_hb_norm[2]*cost8 - bz[2]) * finc; + + } + + // increment forces and torques + + f[a][0] += delf[0]; + f[a][1] += delf[1]; + f[a][2] += delf[2]; + + MathExtra::cross3(ra_chb,delf,delta); + + torque[a][0] += delta[0]; + torque[a][1] += delta[1]; + torque[a][2] += delta[2]; + + if (newton_pair || b < nlocal) { + + f[b][0] -= delf[0]; + f[b][1] -= delf[1]; + f[b][2] -= delf[2]; + + + MathExtra::cross3(rb_chb,delf,deltb); + + torque[b][0] -= deltb[0]; + torque[b][1] -= deltb[1]; + torque[b][2] -= deltb[2]; + + } + + // increment energy and virial + if (evflag) ev_tally(a,b,nlocal,newton_pair,evdwl,0.0,fpair,delr_hb[0],delr_hb[1],delr_hb[2]); + + // pure torques not expressible as r x f + + delta[0] = 0.0; + delta[1] = 0.0; + delta[2] = 0.0; + deltb[0] = 0.0; + deltb[1] = 0.0; + deltb[2] = 0.0; + + // theta1 torque + if (theta1) { + + tpair = -f1 * df4t1 * f4t2 * f4t3 * f4t4 * f4t7 * f4t8 * factor_lj; + MathExtra::cross3(ax,bx,t1dir); + + delta[0] += t1dir[0]*tpair; + delta[1] += t1dir[1]*tpair; + delta[2] += t1dir[2]*tpair; + + deltb[0] += t1dir[0]*tpair; + deltb[1] += t1dir[1]*tpair; + deltb[2] += t1dir[2]*tpair; + + } + + // theta2 torque + if (theta2) { + + tpair = -f1 * f4t1 * df4t2 * f4t3 * f4t4 * f4t7 * f4t8 * factor_lj; + MathExtra::cross3(ax,delr_hb_norm,t2dir); + + delta[0] += t2dir[0]*tpair; + delta[1] += t2dir[1]*tpair; + delta[2] += t2dir[2]*tpair; + + } + + // theta3 torque + if (theta3) { + + tpair = -f1 * f4t1 * f4t2 * df4t3 * f4t4 * f4t7 * f4t8 * factor_lj; + MathExtra::cross3(bx,delr_hb_norm,t3dir); + + deltb[0] += t3dir[0]*tpair; + deltb[1] += t3dir[1]*tpair; + deltb[2] += t3dir[2]*tpair; + + } + + // theta4 torque + if (theta4) { + + tpair = -f1 * f4t1 * f4t2 * f4t3 * df4t4 * f4t7 * f4t8 * factor_lj; + MathExtra::cross3(bz,az,t4dir); + + delta[0] += t4dir[0]*tpair; + delta[1] += t4dir[1]*tpair; + delta[2] += t4dir[2]*tpair; + + deltb[0] += t4dir[0]*tpair; + deltb[1] += t4dir[1]*tpair; + deltb[2] += t4dir[2]*tpair; + + } + + // theta7 torque + if (theta7) { + + tpair = -f1 * f4t1 * f4t2 * f4t3 * f4t4 * df4t7 * f4t8 * factor_lj; + MathExtra::cross3(az,delr_hb_norm,t7dir); + + delta[0] += t7dir[0]*tpair; + delta[1] += t7dir[1]*tpair; + delta[2] += t7dir[2]*tpair; + + } + + // theta8 torque + if (theta8) { + + tpair = -f1 * f4t1 * f4t2 * f4t3 * f4t4 * f4t7 * df4t8 * factor_lj; + MathExtra::cross3(bz,delr_hb_norm,t8dir); + + deltb[0] += t8dir[0]*tpair; + deltb[1] += t8dir[1]*tpair; + deltb[2] += t8dir[2]*tpair; + + } + + // increment torques + + torque[a][0] += delta[0]; + torque[a][1] += delta[1]; + torque[a][2] += delta[2]; + + if (newton_pair || b < nlocal) { + + torque[b][0] -= deltb[0]; + torque[b][1] -= deltb[1]; + torque[b][2] -= deltb[2]; + + } + + } + } + } + } + } + } + }// end early rejection criteria + + } + + } + + if (vflag_fdotr) virial_fdotr_compute(); +} + +/* ---------------------------------------------------------------------- + allocate all arrays +------------------------------------------------------------------------- */ + +void PairOxdnaHbond::allocate() +{ + allocated = 1; + int n = atom->ntypes; + + memory->create(setflag,n+1,n+1,"pair:setflag"); + for (int i = 1; i <= n; i++) + for (int j = i; j <= n; j++) + setflag[i][j] = 0; + + memory->create(cutsq,n+1,n+1,"pair:cutsq"); + + memory->create(epsilon_hb,n+1,n+1,"pair:epsilon_hb"); + memory->create(a_hb,n+1,n+1,"pair:a_hb"); + memory->create(cut_hb_0,n+1,n+1,"pair:cut_hb_0"); + memory->create(cut_hb_c,n+1,n+1,"pair:cut_hb_c"); + memory->create(cut_hb_lo,n+1,n+1,"pair:cut_hb_lo"); + memory->create(cut_hb_hi,n+1,n+1,"pair:cut_hb_hi"); + memory->create(cut_hb_lc,n+1,n+1,"pair:cut_hb_lc"); + memory->create(cut_hb_hc,n+1,n+1,"pair:cut_hb_hc"); + memory->create(b_hb_lo,n+1,n+1,"pair:b_hb_lo"); + memory->create(b_hb_hi,n+1,n+1,"pair:b_hb_hi"); + memory->create(shift_hb,n+1,n+1,"pair:shift_hb"); + memory->create(cutsq_hb_hc,n+1,n+1,"pair:cutsq_hb_hc"); + + memory->create(a_hb1,n+1,n+1,"pair:a_hb1"); + memory->create(theta_hb1_0,n+1,n+1,"pair:theta_hb1_0"); + memory->create(dtheta_hb1_ast,n+1,n+1,"pair:dtheta_hb1_ast"); + memory->create(b_hb1,n+1,n+1,"pair:b_hb1"); + memory->create(dtheta_hb1_c,n+1,n+1,"pair:dtheta_hb1_c"); + + memory->create(a_hb2,n+1,n+1,"pair:a_hb2"); + memory->create(theta_hb2_0,n+1,n+1,"pair:theta_hb2_0"); + memory->create(dtheta_hb2_ast,n+1,n+1,"pair:dtheta_hb2_ast"); + memory->create(b_hb2,n+1,n+1,"pair:b_hb2"); + memory->create(dtheta_hb2_c,n+1,n+1,"pair:dtheta_hb2_c"); + + memory->create(a_hb3,n+1,n+1,"pair:a_hb3"); + memory->create(theta_hb3_0,n+1,n+1,"pair:theta_hb3_0"); + memory->create(dtheta_hb3_ast,n+1,n+1,"pair:dtheta_hb3_ast"); + memory->create(b_hb3,n+1,n+1,"pair:b_hb3"); + memory->create(dtheta_hb3_c,n+1,n+1,"pair:dtheta_hb3_c"); + + memory->create(a_hb4,n+1,n+1,"pair:a_hb4"); + memory->create(theta_hb4_0,n+1,n+1,"pair:theta_hb4_0"); + memory->create(dtheta_hb4_ast,n+1,n+1,"pair:dtheta_hb4_ast"); + memory->create(b_hb4,n+1,n+1,"pair:b_hb4"); + memory->create(dtheta_hb4_c,n+1,n+1,"pair:dtheta_hb4_c"); + + memory->create(a_hb7,n+1,n+1,"pair:a_hb7"); + memory->create(theta_hb7_0,n+1,n+1,"pair:theta_hb7_0"); + memory->create(dtheta_hb7_ast,n+1,n+1,"pair:dtheta_hb7_ast"); + memory->create(b_hb7,n+1,n+1,"pair:b_hb7"); + memory->create(dtheta_hb7_c,n+1,n+1,"pair:dtheta_hb7_c"); + + memory->create(a_hb8,n+1,n+1,"pair:a_hb8"); + memory->create(theta_hb8_0,n+1,n+1,"pair:theta_hb8_0"); + memory->create(dtheta_hb8_ast,n+1,n+1,"pair:dtheta_hb8_ast"); + memory->create(b_hb8,n+1,n+1,"pair:b_hb8"); + memory->create(dtheta_hb8_c,n+1,n+1,"pair:dtheta_hb8_c"); + +} + +/* ---------------------------------------------------------------------- + global settings +------------------------------------------------------------------------- */ + +void PairOxdnaHbond::settings(int narg, char **arg) +{ + if (narg != 0) error->all(FLERR,"Illegal pair_style command"); + +} + +/* ---------------------------------------------------------------------- + set coeffs for one or more type pairs +------------------------------------------------------------------------- */ + +void PairOxdnaHbond::coeff(int narg, char **arg) +{ + int count; + + if (narg != 26) error->all(FLERR,"Incorrect args for pair coefficients in oxdna_hbond"); + if (!allocated) allocate(); + + int ilo,ihi,jlo,jhi; + force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi); + force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi); + + // h-bonding interaction + count = 0; + + double epsilon_hb_one, a_hb_one, cut_hb_0_one, cut_hb_c_one, cut_hb_lo_one, cut_hb_hi_one; + double b_hb_lo_one, b_hb_hi_one, cut_hb_lc_one, cut_hb_hc_one, tmp, shift_hb_one; + + double a_hb1_one, theta_hb1_0_one, dtheta_hb1_ast_one; + double b_hb1_one, dtheta_hb1_c_one; + + double a_hb2_one, theta_hb2_0_one, dtheta_hb2_ast_one; + double b_hb2_one, dtheta_hb2_c_one; + + double a_hb3_one, theta_hb3_0_one, dtheta_hb3_ast_one; + double b_hb3_one, dtheta_hb3_c_one; + + double a_hb4_one, theta_hb4_0_one, dtheta_hb4_ast_one; + double b_hb4_one, dtheta_hb4_c_one; + + double a_hb7_one, theta_hb7_0_one, dtheta_hb7_ast_one; + double b_hb7_one, dtheta_hb7_c_one; + + double a_hb8_one, theta_hb8_0_one, dtheta_hb8_ast_one; + double b_hb8_one, dtheta_hb8_c_one; + + epsilon_hb_one = force->numeric(FLERR,arg[2]); + a_hb_one = force->numeric(FLERR,arg[3]); + cut_hb_0_one = force->numeric(FLERR,arg[4]); + cut_hb_c_one = force->numeric(FLERR,arg[5]); + cut_hb_lo_one = force->numeric(FLERR,arg[6]); + cut_hb_hi_one = force->numeric(FLERR,arg[7]); + + a_hb1_one = force->numeric(FLERR,arg[8]); + theta_hb1_0_one = force->numeric(FLERR,arg[9]); + dtheta_hb1_ast_one = force->numeric(FLERR,arg[10]); + + a_hb2_one = force->numeric(FLERR,arg[11]); + theta_hb2_0_one = force->numeric(FLERR,arg[12]); + dtheta_hb2_ast_one = force->numeric(FLERR,arg[13]); + + a_hb3_one = force->numeric(FLERR,arg[14]); + theta_hb3_0_one = force->numeric(FLERR,arg[15]); + dtheta_hb3_ast_one = force->numeric(FLERR,arg[16]); + + a_hb4_one = force->numeric(FLERR,arg[17]); + theta_hb4_0_one = force->numeric(FLERR,arg[18]); + dtheta_hb4_ast_one = force->numeric(FLERR,arg[19]); + + a_hb7_one = force->numeric(FLERR,arg[20]); + theta_hb7_0_one = force->numeric(FLERR,arg[21]); + dtheta_hb7_ast_one = force->numeric(FLERR,arg[22]); + + a_hb8_one = force->numeric(FLERR,arg[23]); + theta_hb8_0_one = force->numeric(FLERR,arg[24]); + dtheta_hb8_ast_one = force->numeric(FLERR,arg[25]); + + b_hb_lo_one = 2*a_hb_one*exp(-a_hb_one*(cut_hb_lo_one-cut_hb_0_one))* + 2*a_hb_one*exp(-a_hb_one*(cut_hb_lo_one-cut_hb_0_one))* + (1-exp(-a_hb_one*(cut_hb_lo_one-cut_hb_0_one)))* + (1-exp(-a_hb_one*(cut_hb_lo_one-cut_hb_0_one)))/ + (4*((1-exp(-a_hb_one*(cut_hb_lo_one -cut_hb_0_one)))* + (1-exp(-a_hb_one*(cut_hb_lo_one-cut_hb_0_one)))- + (1-exp(-a_hb_one*(cut_hb_c_one -cut_hb_0_one)))* + (1-exp(-a_hb_one*(cut_hb_c_one-cut_hb_0_one))))); + + cut_hb_lc_one = cut_hb_lo_one - a_hb_one*exp(-a_hb_one*(cut_hb_lo_one-cut_hb_0_one))* + (1-exp(-a_hb_one*(cut_hb_lo_one-cut_hb_0_one)))/b_hb_lo_one; + + b_hb_hi_one = 2*a_hb_one*exp(-a_hb_one*(cut_hb_hi_one-cut_hb_0_one))* + 2*a_hb_one*exp(-a_hb_one*(cut_hb_hi_one-cut_hb_0_one))* + (1-exp(-a_hb_one*(cut_hb_hi_one-cut_hb_0_one)))* + (1-exp(-a_hb_one*(cut_hb_hi_one-cut_hb_0_one)))/ + (4*((1-exp(-a_hb_one*(cut_hb_hi_one -cut_hb_0_one)))* + (1-exp(-a_hb_one*(cut_hb_hi_one-cut_hb_0_one)))- + (1-exp(-a_hb_one*(cut_hb_c_one -cut_hb_0_one)))* + (1-exp(-a_hb_one*(cut_hb_c_one-cut_hb_0_one))))); + + cut_hb_hc_one = cut_hb_hi_one - a_hb_one*exp(-a_hb_one*(cut_hb_hi_one-cut_hb_0_one))* + (1-exp(-a_hb_one*(cut_hb_hi_one-cut_hb_0_one)))/b_hb_hi_one; + + tmp = 1 - exp(-(cut_hb_c_one-cut_hb_0_one) * a_hb_one); + shift_hb_one = epsilon_hb_one * tmp * tmp; + + b_hb1_one = a_hb1_one*a_hb1_one*dtheta_hb1_ast_one*dtheta_hb1_ast_one/(1-a_hb1_one*dtheta_hb1_ast_one*dtheta_hb1_ast_one); + dtheta_hb1_c_one = 1/(a_hb1_one*dtheta_hb1_ast_one); + + b_hb2_one = a_hb2_one*a_hb2_one*dtheta_hb2_ast_one*dtheta_hb2_ast_one/(1-a_hb2_one*dtheta_hb2_ast_one*dtheta_hb2_ast_one); + dtheta_hb2_c_one = 1/(a_hb2_one*dtheta_hb2_ast_one); + + b_hb3_one = a_hb3_one*a_hb3_one*dtheta_hb3_ast_one*dtheta_hb3_ast_one/(1-a_hb3_one*dtheta_hb3_ast_one*dtheta_hb3_ast_one); + dtheta_hb3_c_one = 1/(a_hb3_one*dtheta_hb3_ast_one); + + b_hb4_one = a_hb4_one*a_hb4_one*dtheta_hb4_ast_one*dtheta_hb4_ast_one/(1-a_hb4_one*dtheta_hb4_ast_one*dtheta_hb4_ast_one); + dtheta_hb4_c_one = 1/(a_hb4_one*dtheta_hb4_ast_one); + + b_hb7_one = a_hb7_one*a_hb7_one*dtheta_hb7_ast_one*dtheta_hb7_ast_one/(1-a_hb7_one*dtheta_hb7_ast_one*dtheta_hb7_ast_one); + dtheta_hb7_c_one = 1/(a_hb7_one*dtheta_hb7_ast_one); + + b_hb8_one = a_hb8_one*a_hb8_one*dtheta_hb8_ast_one*dtheta_hb8_ast_one/(1-a_hb8_one*dtheta_hb8_ast_one*dtheta_hb8_ast_one); + dtheta_hb8_c_one = 1/(a_hb8_one*dtheta_hb8_ast_one); + + for (int i = ilo; i <= ihi; i++) { + for (int j = MAX(jlo,i); j <= jhi; j++) { + + epsilon_hb[i][j] = epsilon_hb_one; + a_hb[i][j] = a_hb_one; + cut_hb_0[i][j] = cut_hb_0_one; + cut_hb_c[i][j] = cut_hb_c_one; + cut_hb_lo[i][j] = cut_hb_lo_one; + cut_hb_hi[i][j] = cut_hb_hi_one; + cut_hb_lc[i][j] = cut_hb_lc_one; + cut_hb_hc[i][j] = cut_hb_hc_one; + b_hb_lo[i][j] = b_hb_lo_one; + b_hb_hi[i][j] = b_hb_hi_one; + shift_hb[i][j] = shift_hb_one; + + a_hb1[i][j] = a_hb1_one; + theta_hb1_0[i][j] = theta_hb1_0_one; + dtheta_hb1_ast[i][j] = dtheta_hb1_ast_one; + b_hb1[i][j] = b_hb1_one; + dtheta_hb1_c[i][j] = dtheta_hb1_c_one; + + a_hb2[i][j] = a_hb2_one; + theta_hb2_0[i][j] = theta_hb2_0_one; + dtheta_hb2_ast[i][j] = dtheta_hb2_ast_one; + b_hb2[i][j] = b_hb2_one; + dtheta_hb2_c[i][j] = dtheta_hb2_c_one; + + a_hb3[i][j] = a_hb3_one; + theta_hb3_0[i][j] = theta_hb3_0_one; + dtheta_hb3_ast[i][j] = dtheta_hb3_ast_one; + b_hb3[i][j] = b_hb3_one; + dtheta_hb3_c[i][j] = dtheta_hb3_c_one; + + a_hb4[i][j] = a_hb4_one; + theta_hb4_0[i][j] = theta_hb4_0_one; + dtheta_hb4_ast[i][j] = dtheta_hb4_ast_one; + b_hb4[i][j] = b_hb4_one; + dtheta_hb4_c[i][j] = dtheta_hb4_c_one; + + a_hb7[i][j] = a_hb7_one; + theta_hb7_0[i][j] = theta_hb7_0_one; + dtheta_hb7_ast[i][j] = dtheta_hb7_ast_one; + b_hb7[i][j] = b_hb7_one; + dtheta_hb7_c[i][j] = dtheta_hb7_c_one; + + a_hb8[i][j] = a_hb8_one; + theta_hb8_0[i][j] = theta_hb8_0_one; + dtheta_hb8_ast[i][j] = dtheta_hb8_ast_one; + b_hb8[i][j] = b_hb8_one; + dtheta_hb8_c[i][j] = dtheta_hb8_c_one; + + setflag[i][j] = 1; + count++; + } + } + + if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients in oxdna_hbond"); + +} + +/* ---------------------------------------------------------------------- + init specific to this pair style +------------------------------------------------------------------------- */ + +void PairOxdnaHbond::init_style() +{ + int irequest; + + // request regular neighbor lists + + irequest = neighbor->request(this,instance_me); + +} + +/* ---------------------------------------------------------------------- + neighbor callback to inform pair style of neighbor list to use regular +------------------------------------------------------------------------- */ + +void PairOxdnaHbond::init_list(int id, NeighList *ptr) +{ + if (id == 0) list = ptr; + if (id > 0) error->all(FLERR,"Respa not supported"); + +} + + +/* ---------------------------------------------------------------------- + init for one type pair i,j and corresponding j,i +------------------------------------------------------------------------- */ + +double PairOxdnaHbond::init_one(int i, int j) +{ + + if (setflag[i][j] == 0) { + error->all(FLERR,"Coefficient mixing not defined in oxDNA"); + } + if (offset_flag) { + error->all(FLERR,"Offset not supported in oxDNA"); + } + + epsilon_hb[j][i] = epsilon_hb[i][j]; + a_hb[j][i] = a_hb[i][j]; + cut_hb_0[j][i] = cut_hb_0[i][j]; + cut_hb_c[j][i] = cut_hb_c[i][j]; + cut_hb_lo[j][i] = cut_hb_lo[i][j]; + cut_hb_hi[j][i] = cut_hb_hi[i][j]; + b_hb_lo[j][i] = b_hb_lo[i][j]; + b_hb_hi[j][i] = b_hb_hi[i][j]; + cut_hb_lc[j][i] = cut_hb_lc[i][j]; + cut_hb_hc[j][i] = cut_hb_hc[i][j]; + shift_hb[j][i] = shift_hb[i][j]; + + a_hb1[j][i] = a_hb1[i][j]; + theta_hb1_0[j][i] = theta_hb1_0[i][j]; + dtheta_hb1_ast[j][i] = dtheta_hb1_ast[i][j]; + b_hb1[j][i] = b_hb1[i][j]; + dtheta_hb1_c[j][i] = dtheta_hb1_c[i][j]; + + a_hb2[j][i] = a_hb2[i][j]; + theta_hb2_0[j][i] = theta_hb2_0[i][j]; + dtheta_hb2_ast[j][i] = dtheta_hb2_ast[i][j]; + b_hb2[j][i] = b_hb2[i][j]; + dtheta_hb2_c[j][i] = dtheta_hb2_c[i][j]; + + a_hb3[j][i] = a_hb3[i][j]; + theta_hb3_0[j][i] = theta_hb3_0[i][j]; + dtheta_hb3_ast[j][i] = dtheta_hb3_ast[i][j]; + b_hb3[j][i] = b_hb3[i][j]; + dtheta_hb3_c[j][i] = dtheta_hb3_c[i][j]; + + a_hb4[j][i] = a_hb4[i][j]; + theta_hb4_0[j][i] = theta_hb4_0[i][j]; + dtheta_hb4_ast[j][i] = dtheta_hb4_ast[i][j]; + b_hb4[j][i] = b_hb4[i][j]; + dtheta_hb4_c[j][i] = dtheta_hb4_c[i][j]; + + a_hb7[j][i] = a_hb7[i][j]; + theta_hb7_0[j][i] = theta_hb7_0[i][j]; + dtheta_hb7_ast[j][i] = dtheta_hb7_ast[i][j]; + b_hb7[j][i] = b_hb7[i][j]; + dtheta_hb7_c[j][i] = dtheta_hb7_c[i][j]; + + a_hb8[j][i] = a_hb8[i][j]; + theta_hb8_0[j][i] = theta_hb8_0[i][j]; + dtheta_hb8_ast[j][i] = dtheta_hb8_ast[i][j]; + b_hb8[j][i] = b_hb8[i][j]; + dtheta_hb8_c[j][i] = dtheta_hb8_c[i][j]; + + cutsq_hb_hc[i][j] = cut_hb_hc[i][j]*cut_hb_hc[i][j]; + cutsq_hb_hc[j][i] = cutsq_hb_hc[i][j]; + + // set the master list distance cutoff + return cut_hb_hc[i][j]; + +} + +/* ---------------------------------------------------------------------- + proc 0 writes to restart file +------------------------------------------------------------------------- */ + +void PairOxdnaHbond::write_restart(FILE *fp) +{ + write_restart_settings(fp); + + int i,j; + for (i = 1; i <= atom->ntypes; i++) + for (j = i; j <= atom->ntypes; j++) { + fwrite(&setflag[i][j],sizeof(int),1,fp); + if (setflag[i][j]) { + + fwrite(&epsilon_hb[i][j],sizeof(double),1,fp); + fwrite(&a_hb[i][j],sizeof(double),1,fp); + fwrite(&cut_hb_0[i][j],sizeof(double),1,fp); + fwrite(&cut_hb_c[i][j],sizeof(double),1,fp); + fwrite(&cut_hb_lo[i][j],sizeof(double),1,fp); + fwrite(&cut_hb_hi[i][j],sizeof(double),1,fp); + fwrite(&cut_hb_lc[i][j],sizeof(double),1,fp); + fwrite(&cut_hb_hc[i][j],sizeof(double),1,fp); + fwrite(&b_hb_lo[i][j],sizeof(double),1,fp); + fwrite(&b_hb_hi[i][j],sizeof(double),1,fp); + fwrite(&shift_hb[i][j],sizeof(double),1,fp); + + fwrite(&a_hb1[i][j],sizeof(double),1,fp); + fwrite(&theta_hb1_0[i][j],sizeof(double),1,fp); + fwrite(&dtheta_hb1_ast[i][j],sizeof(double),1,fp); + fwrite(&b_hb1[i][j],sizeof(double),1,fp); + fwrite(&dtheta_hb1_c[i][j],sizeof(double),1,fp); + + fwrite(&a_hb2[i][j],sizeof(double),1,fp); + fwrite(&theta_hb2_0[i][j],sizeof(double),1,fp); + fwrite(&dtheta_hb2_ast[i][j],sizeof(double),1,fp); + fwrite(&b_hb2[i][j],sizeof(double),1,fp); + fwrite(&dtheta_hb2_c[i][j],sizeof(double),1,fp); + + fwrite(&a_hb3[i][j],sizeof(double),1,fp); + fwrite(&theta_hb3_0[i][j],sizeof(double),1,fp); + fwrite(&dtheta_hb3_ast[i][j],sizeof(double),1,fp); + fwrite(&b_hb3[i][j],sizeof(double),1,fp); + fwrite(&dtheta_hb3_c[i][j],sizeof(double),1,fp); + + fwrite(&a_hb4[i][j],sizeof(double),1,fp); + fwrite(&theta_hb4_0[i][j],sizeof(double),1,fp); + fwrite(&dtheta_hb4_ast[i][j],sizeof(double),1,fp); + fwrite(&b_hb4[i][j],sizeof(double),1,fp); + fwrite(&dtheta_hb4_c[i][j],sizeof(double),1,fp); + + fwrite(&a_hb7[i][j],sizeof(double),1,fp); + fwrite(&theta_hb7_0[i][j],sizeof(double),1,fp); + fwrite(&dtheta_hb7_ast[i][j],sizeof(double),1,fp); + fwrite(&b_hb7[i][j],sizeof(double),1,fp); + fwrite(&dtheta_hb7_c[i][j],sizeof(double),1,fp); + + fwrite(&a_hb8[i][j],sizeof(double),1,fp); + fwrite(&theta_hb8_0[i][j],sizeof(double),1,fp); + fwrite(&dtheta_hb8_ast[i][j],sizeof(double),1,fp); + fwrite(&b_hb8[i][j],sizeof(double),1,fp); + fwrite(&dtheta_hb8_c[i][j],sizeof(double),1,fp); + + } + } +} + +/* ---------------------------------------------------------------------- + proc 0 reads from restart file, bcasts +------------------------------------------------------------------------- */ + +void PairOxdnaHbond::read_restart(FILE *fp) +{ + read_restart_settings(fp); + allocate(); + + int i,j; + int me = comm->me; + for (i = 1; i <= atom->ntypes; i++) + for (j = i; j <= atom->ntypes; j++) { + if (me == 0) fread(&setflag[i][j],sizeof(int),1,fp); + MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world); + if (setflag[i][j]) { + if (me == 0) { + + fread(&epsilon_hb[i][j],sizeof(double),1,fp); + fread(&a_hb[i][j],sizeof(double),1,fp); + fread(&cut_hb_0[i][j],sizeof(double),1,fp); + fread(&cut_hb_c[i][j],sizeof(double),1,fp); + fread(&cut_hb_lo[i][j],sizeof(double),1,fp); + fread(&cut_hb_hi[i][j],sizeof(double),1,fp); + fread(&cut_hb_lc[i][j],sizeof(double),1,fp); + fread(&cut_hb_hc[i][j],sizeof(double),1,fp); + fread(&b_hb_lo[i][j],sizeof(double),1,fp); + fread(&b_hb_hi[i][j],sizeof(double),1,fp); + fread(&shift_hb[i][j],sizeof(double),1,fp); + + fread(&a_hb1[i][j],sizeof(double),1,fp); + fread(&theta_hb1_0[i][j],sizeof(double),1,fp); + fread(&dtheta_hb1_ast[i][j],sizeof(double),1,fp); + fread(&b_hb1[i][j],sizeof(double),1,fp); + fread(&dtheta_hb1_c[i][j],sizeof(double),1,fp); + + fread(&a_hb2[i][j],sizeof(double),1,fp); + fread(&theta_hb2_0[i][j],sizeof(double),1,fp); + fread(&dtheta_hb2_ast[i][j],sizeof(double),1,fp); + fread(&b_hb2[i][j],sizeof(double),1,fp); + fread(&dtheta_hb2_c[i][j],sizeof(double),1,fp); + + fread(&a_hb3[i][j],sizeof(double),1,fp); + fread(&theta_hb3_0[i][j],sizeof(double),1,fp); + fread(&dtheta_hb3_ast[i][j],sizeof(double),1,fp); + fread(&b_hb3[i][j],sizeof(double),1,fp); + fread(&dtheta_hb3_c[i][j],sizeof(double),1,fp); + + fread(&a_hb4[i][j],sizeof(double),1,fp); + fread(&theta_hb4_0[i][j],sizeof(double),1,fp); + fread(&dtheta_hb4_ast[i][j],sizeof(double),1,fp); + fread(&b_hb4[i][j],sizeof(double),1,fp); + fread(&dtheta_hb4_c[i][j],sizeof(double),1,fp); + + fread(&a_hb7[i][j],sizeof(double),1,fp); + fread(&theta_hb7_0[i][j],sizeof(double),1,fp); + fread(&dtheta_hb7_ast[i][j],sizeof(double),1,fp); + fread(&b_hb7[i][j],sizeof(double),1,fp); + fread(&dtheta_hb7_c[i][j],sizeof(double),1,fp); + + fread(&a_hb8[i][j],sizeof(double),1,fp); + fread(&theta_hb8_0[i][j],sizeof(double),1,fp); + fread(&dtheta_hb8_ast[i][j],sizeof(double),1,fp); + fread(&b_hb8[i][j],sizeof(double),1,fp); + fread(&dtheta_hb8_c[i][j],sizeof(double),1,fp); + + } + + MPI_Bcast(&epsilon_hb[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&a_hb[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&cut_hb_0[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&cut_hb_c[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&cut_hb_lo[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&cut_hb_hi[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&cut_hb_lc[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&cut_hb_hc[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&b_hb_lo[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&b_hb_hi[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&shift_hb[i][j],1,MPI_DOUBLE,0,world); + + MPI_Bcast(&a_hb1[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&theta_hb1_0[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&dtheta_hb1_ast[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&b_hb1[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&dtheta_hb1_c[i][j],1,MPI_DOUBLE,0,world); + + MPI_Bcast(&a_hb2[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&theta_hb2_0[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&dtheta_hb2_ast[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&b_hb2[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&dtheta_hb2_c[i][j],1,MPI_DOUBLE,0,world); + + MPI_Bcast(&a_hb3[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&theta_hb3_0[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&dtheta_hb3_ast[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&b_hb3[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&dtheta_hb3_c[i][j],1,MPI_DOUBLE,0,world); + + MPI_Bcast(&a_hb4[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&theta_hb4_0[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&dtheta_hb4_ast[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&b_hb4[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&dtheta_hb4_c[i][j],1,MPI_DOUBLE,0,world); + + MPI_Bcast(&a_hb7[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&theta_hb7_0[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&dtheta_hb7_ast[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&b_hb7[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&dtheta_hb7_c[i][j],1,MPI_DOUBLE,0,world); + + MPI_Bcast(&a_hb8[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&theta_hb8_0[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&dtheta_hb8_ast[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&b_hb8[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&dtheta_hb8_c[i][j],1,MPI_DOUBLE,0,world); + + } + } +} + +/* ---------------------------------------------------------------------- + proc 0 writes to restart file +------------------------------------------------------------------------- */ + +void PairOxdnaHbond::write_restart_settings(FILE *fp) +{ + fwrite(&offset_flag,sizeof(int),1,fp); + fwrite(&mix_flag,sizeof(int),1,fp); + fwrite(&tail_flag,sizeof(int),1,fp); +} + +/* ---------------------------------------------------------------------- + proc 0 reads from restart file, bcasts +------------------------------------------------------------------------- */ + +void PairOxdnaHbond::read_restart_settings(FILE *fp) +{ + int me = comm->me; + if (me == 0) { + fread(&offset_flag,sizeof(int),1,fp); + fread(&mix_flag,sizeof(int),1,fp); + fread(&tail_flag,sizeof(int),1,fp); + } + MPI_Bcast(&offset_flag,1,MPI_INT,0,world); + MPI_Bcast(&mix_flag,1,MPI_INT,0,world); + MPI_Bcast(&tail_flag,1,MPI_INT,0,world); +} + +/* ---------------------------------------------------------------------- + proc 0 writes to data file +------------------------------------------------------------------------- */ + +void PairOxdnaHbond::write_data(FILE *fp) +{ + for (int i = 1; i <= atom->ntypes; i++) + fprintf(fp,"%d\ + %g %g %g %g %g %g\ + %g %g %g %g %g\ + %g %g %g %g %g\ + %g %g %g %g %g\ + %g %g %g %g %g\ + %g %g %g %g %g\ + %g %g %g %g %g\ + %g %g %g %g %g\ + \n",i, + epsilon_hb[i][i],a_hb[i][i],cut_hb_0[i][i],cut_hb_c[i][i],cut_hb_lo[i][i],cut_hb_hi[i][i], + cut_hb_lc[i][i],cut_hb_hc[i][i],b_hb_lo[i][i],b_hb_hi[i][i],shift_hb[i][i], + a_hb1[i][i],theta_hb1_0[i][i],dtheta_hb1_ast[i][i],b_hb1[i][i],dtheta_hb1_c[i][i], + a_hb2[i][i],theta_hb2_0[i][i],dtheta_hb2_ast[i][i],b_hb2[i][i],dtheta_hb2_c[i][i], + a_hb3[i][i],theta_hb3_0[i][i],dtheta_hb3_ast[i][i],b_hb3[i][i],dtheta_hb3_c[i][i], + a_hb4[i][i],theta_hb4_0[i][i],dtheta_hb4_ast[i][i],b_hb4[i][i],dtheta_hb4_c[i][i], + a_hb7[i][i],theta_hb7_0[i][i],dtheta_hb7_ast[i][i],b_hb7[i][i],dtheta_hb7_c[i][i], + a_hb8[i][i],theta_hb8_0[i][i],dtheta_hb8_ast[i][i],b_hb8[i][i],dtheta_hb8_c[i][i]); + +} + +/* ---------------------------------------------------------------------- + proc 0 writes all pairs to data file +------------------------------------------------------------------------- */ + +void PairOxdnaHbond::write_data_all(FILE *fp) +{ + for (int i = 1; i <= atom->ntypes; i++) + for (int j = i; j <= atom->ntypes; j++) + fprintf(fp,"%d %d\ + %g %g %g %g %g %g\ + %g %g %g %g %g\ + %g %g %g %g %g\ + %g %g %g %g %g\ + %g %g %g %g %g\ + %g %g %g %g %g\ + %g %g %g %g %g\ + %g %g %g %g %g\ + \n",i,j, + epsilon_hb[i][j],a_hb[i][j],cut_hb_0[i][j],cut_hb_c[i][j],cut_hb_lo[i][j],cut_hb_hi[i][j], + cut_hb_lc[i][j],cut_hb_hc[i][j],b_hb_lo[i][j],b_hb_hi[i][j],shift_hb[i][j], + a_hb1[i][j],theta_hb1_0[i][j],dtheta_hb1_ast[i][j],b_hb1[i][j],dtheta_hb1_c[i][j], + a_hb2[i][j],theta_hb2_0[i][j],dtheta_hb2_ast[i][j],b_hb2[i][j],dtheta_hb2_c[i][j], + a_hb3[i][j],theta_hb3_0[i][j],dtheta_hb3_ast[i][j],b_hb3[i][j],dtheta_hb3_c[i][j], + a_hb4[i][j],theta_hb4_0[i][j],dtheta_hb4_ast[i][j],b_hb4[i][j],dtheta_hb4_c[i][j], + a_hb7[i][j],theta_hb7_0[i][j],dtheta_hb7_ast[i][j],b_hb7[i][j],dtheta_hb7_c[i][j], + a_hb8[i][j],theta_hb8_0[i][j],dtheta_hb8_ast[i][j],b_hb8[i][j],dtheta_hb8_c[i][j]); + +} + +/* ---------------------------------------------------------------------- */ + +void *PairOxdnaHbond::extract(const char *str, int &dim) +{ + dim = 2; + + if (strcmp(str,"epsilon_hb") == 0) return (void *) epsilon_hb; + if (strcmp(str,"a_hb") == 0) return (void *) a_hb; + if (strcmp(str,"cut_hb_0") == 0) return (void *) cut_hb_0; + if (strcmp(str,"cut_hb_c") == 0) return (void *) cut_hb_c; + if (strcmp(str,"cut_hb_lo") == 0) return (void *) cut_hb_lo; + if (strcmp(str,"cut_hb_hi") == 0) return (void *) cut_hb_hi; + if (strcmp(str,"cut_hb_lc") == 0) return (void *) cut_hb_lc; + if (strcmp(str,"cut_hb_hc") == 0) return (void *) cut_hb_hc; + if (strcmp(str,"b_hb_lo") == 0) return (void *) b_hb_lo; + if (strcmp(str,"b_hb_hi") == 0) return (void *) b_hb_hi; + if (strcmp(str,"shift_hb") == 0) return (void *) shift_hb; + + if (strcmp(str,"a_hb1") == 0) return (void *) a_hb1; + if (strcmp(str,"theta_hb1_0") == 0) return (void *) theta_hb1_0; + if (strcmp(str,"dtheta_hb1_ast") == 0) return (void *) dtheta_hb1_ast; + if (strcmp(str,"b_hb1") == 0) return (void *) b_hb1; + if (strcmp(str,"dtheta_hb1_c") == 0) return (void *) dtheta_hb1_c; + + if (strcmp(str,"a_hb2") == 0) return (void *) a_hb2; + if (strcmp(str,"theta_hb2_0") == 0) return (void *) theta_hb2_0; + if (strcmp(str,"dtheta_hb2_ast") == 0) return (void *) dtheta_hb2_ast; + if (strcmp(str,"b_hb2") == 0) return (void *) b_hb2; + if (strcmp(str,"dtheta_hb2_c") == 0) return (void *) dtheta_hb2_c; + + if (strcmp(str,"a_hb3") == 0) return (void *) a_hb3; + if (strcmp(str,"theta_hb3_0") == 0) return (void *) theta_hb3_0; + if (strcmp(str,"dtheta_hb3_ast") == 0) return (void *) dtheta_hb3_ast; + if (strcmp(str,"b_hb3") == 0) return (void *) b_hb3; + if (strcmp(str,"dtheta_hb3_c") == 0) return (void *) dtheta_hb3_c; + + if (strcmp(str,"a_hb4") == 0) return (void *) a_hb4; + if (strcmp(str,"theta_hb4_0") == 0) return (void *) theta_hb4_0; + if (strcmp(str,"dtheta_hb4_ast") == 0) return (void *) dtheta_hb4_ast; + if (strcmp(str,"b_hb4") == 0) return (void *) b_hb4; + if (strcmp(str,"dtheta_hb4_c") == 0) return (void *) dtheta_hb4_c; + + if (strcmp(str,"a_hb7") == 0) return (void *) a_hb7; + if (strcmp(str,"theta_hb7_0") == 0) return (void *) theta_hb7_0; + if (strcmp(str,"dtheta_hb7_ast") == 0) return (void *) dtheta_hb7_ast; + if (strcmp(str,"b_hb7") == 0) return (void *) b_hb7; + if (strcmp(str,"dtheta_hb7_c") == 0) return (void *) dtheta_hb7_c; + + if (strcmp(str,"a_hb8") == 0) return (void *) a_hb8; + if (strcmp(str,"theta_hb8_0") == 0) return (void *) theta_hb8_0; + if (strcmp(str,"dtheta_hb8_ast") == 0) return (void *) dtheta_hb8_ast; + if (strcmp(str,"b_hb8") == 0) return (void *) b_hb8; + if (strcmp(str,"dtheta_hb8_c") == 0) return (void *) dtheta_hb8_c; + + return NULL; +} diff --git a/src/USER-CGDNA/pair_oxdna_hbond.h b/src/USER-CGDNA/pair_oxdna_hbond.h new file mode 100644 index 0000000000..0fbcc457eb --- /dev/null +++ b/src/USER-CGDNA/pair_oxdna_hbond.h @@ -0,0 +1,92 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ +/* ---------------------------------------------------------------------- + Contributing author: Oliver Henrich (EPCC, University of Edinburgh) +------------------------------------------------------------------------- */ + +#ifdef PAIR_CLASS + +PairStyle(oxdna_hbond,PairOxdnaHbond) + +#else + +#ifndef LMP_PAIR_OXDNA_HBOND_H +#define LMP_PAIR_OXDNA_HBOND_H + +#include "pair.h" + +namespace LAMMPS_NS { + +class PairOxdnaHbond : public Pair { + public: + PairOxdnaHbond(class LAMMPS *); + virtual ~PairOxdnaHbond(); + virtual void compute(int, int); + void settings(int, char **); + void coeff(int, char **); + void init_style(); + void init_list(int, class NeighList *); + double init_one(int, int); + void write_restart(FILE *); + void read_restart(FILE *); + void write_restart_settings(FILE *); + void read_restart_settings(FILE *); + void write_data(FILE *); + void write_data_all(FILE *); + void *extract(const char *, int &); + + protected: + // h-bonding interaction + double **epsilon_hb, **a_hb, **cut_hb_0, **cut_hb_c, **cut_hb_lo, **cut_hb_hi; + double **cut_hb_lc, **cut_hb_hc, **b_hb_lo, **b_hb_hi, **shift_hb; + double **cutsq_hb_hc; + + double **a_hb1, **theta_hb1_0, **dtheta_hb1_ast; + double **b_hb1, **dtheta_hb1_c; + + double **a_hb2, **theta_hb2_0, **dtheta_hb2_ast; + double **b_hb2, **dtheta_hb2_c; + + double **a_hb3, **theta_hb3_0, **dtheta_hb3_ast; + double **b_hb3, **dtheta_hb3_c; + + double **a_hb4, **theta_hb4_0, **dtheta_hb4_ast; + double **b_hb4, **dtheta_hb4_c; + + double **a_hb7, **theta_hb7_0, **dtheta_hb7_ast; + double **b_hb7, **dtheta_hb7_c; + + double **a_hb8, **theta_hb8_0, **dtheta_hb8_ast; + double **b_hb8, **dtheta_hb8_c; + + virtual void allocate(); +}; + +} + +#endif +#endif + +/* ERROR/WARNING messages: + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Incorrect args for pair coefficients + +Self-explanatory. Check the input script or data file. + +*/ diff --git a/src/USER-CGDNA/pair_oxdna_stk.cpp b/src/USER-CGDNA/pair_oxdna_stk.cpp new file mode 100644 index 0000000000..f4867ec510 --- /dev/null +++ b/src/USER-CGDNA/pair_oxdna_stk.cpp @@ -0,0 +1,1170 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ +/* ---------------------------------------------------------------------- + Contributing author: Oliver Henrich (EPCC, University of Edinburgh) +------------------------------------------------------------------------- */ + +#include "math.h" +#include "stdio.h" +#include "stdlib.h" +#include "string.h" +#include "pair_oxdna_stk.h" +#include "mf_oxdna.h" +#include "atom.h" +#include "comm.h" +#include "force.h" +#include "neighbor.h" +#include "neigh_list.h" +#include "neigh_request.h" +#include "update.h" +#include "integrate.h" +#include "math_const.h" +#include "memory.h" +#include "error.h" +#include "atom_vec_ellipsoid.h" +#include "math_extra.h" + +using namespace LAMMPS_NS; +using namespace MathConst; +using namespace MFOxdna; + +/* ---------------------------------------------------------------------- */ + +PairOxdnaStk::PairOxdnaStk(LAMMPS *lmp) : Pair(lmp) +{ + single_enable = 0; + writedata = 1; +} + +/* ---------------------------------------------------------------------- */ + +PairOxdnaStk::~PairOxdnaStk() +{ + if (allocated) { + + memory->destroy(setflag); + memory->destroy(cutsq); + + memory->destroy(epsilon_st); + memory->destroy(a_st); + memory->destroy(cut_st_0); + memory->destroy(cut_st_c); + memory->destroy(cut_st_lo); + memory->destroy(cut_st_hi); + memory->destroy(cut_st_lc); + memory->destroy(cut_st_hc); + memory->destroy(b_st_lo); + memory->destroy(b_st_hi); + memory->destroy(shift_st); + memory->destroy(cutsq_st_hc); + + memory->destroy(a_st4); + memory->destroy(theta_st4_0); + memory->destroy(dtheta_st4_ast); + memory->destroy(b_st4); + memory->destroy(dtheta_st4_c); + + memory->destroy(a_st5); + memory->destroy(theta_st5_0); + memory->destroy(dtheta_st5_ast); + memory->destroy(b_st5); + memory->destroy(dtheta_st5_c); + + memory->destroy(a_st6); + memory->destroy(theta_st6_0); + memory->destroy(dtheta_st6_ast); + memory->destroy(b_st6); + memory->destroy(dtheta_st6_c); + + memory->destroy(a_st1); + memory->destroy(cosphi_st1_ast); + memory->destroy(b_st1); + memory->destroy(cosphi_st1_c); + memory->destroy(a_st2); + memory->destroy(cosphi_st2_ast); + memory->destroy(b_st2); + memory->destroy(cosphi_st2_c); + + } +} + +/* ---------------------------------------------------------------------- + compute function for oxDNA pair interactions + s=sugar-phosphate backbone site, b=base site, st=stacking site +------------------------------------------------------------------------- */ + +void PairOxdnaStk::compute(int eflag, int vflag) +{ + + double delf[3],delta[3],deltb[3]; // force, torque increment; + double evdwl,fpair,finc,tpair; + double delr_ss[3],delr_ss_norm[3],rsq_ss,r_ss,rinv_ss; + double delr_st[3],delr_st_norm[3],rsq_st,r_st,rinv_st; + double theta4,t4dir[3],cost4; + double theta5p,t5pdir[3],cost5p; + double theta6p,t6pdir[3],cost6p; + double cosphi1,cosphi2,cosphi1dir[3],cosphi2dir[3]; + + // distances COM-backbone site, COM-stacking site + double d_cs=-0.24, d_cst=0.5; + // vectors COM-backbone site, COM-stacking site in lab frame + double ra_cs[3],ra_cst[3]; + double rb_cs[3],rb_cst[3]; + + // quaternions and Cartesian unit vectors in lab frame + double *qa,ax[3],ay[3],az[3]; + double *qb,bx[3],by[3],bz[3]; + + double **x = atom->x; + double **f = atom->f; + double **torque = atom->torque; + int *type = atom->type; + + int nlocal = atom->nlocal; + int newton_bond = force->newton_bond; + + int **bondlist = neighbor->bondlist; + int nbondlist = neighbor->nbondlist; + + AtomVecEllipsoid *avec = (AtomVecEllipsoid *) atom->style_match("ellipsoid"); + AtomVecEllipsoid::Bonus *bonus = avec->bonus; + + int a,b,in,atype,btype; + + double f1,f4t4,f4t5,f4t6,f5c1,f5c2; + double df1,df4t4,df4t5,df4t6,df5c1,df5c2; + double tptofp; + + evdwl = 0.0; + if (eflag || vflag) ev_setup(eflag,vflag); + else evflag = vflag_fdotr = 0; + + // loop over stacking interaction neighours using bond topology + + for (in = 0; in < nbondlist; in++) { + + a = bondlist[in][1]; + b = bondlist[in][0]; + + qa=bonus[a].quat; + MathExtra::q_to_exyz(qa,ax,ay,az); + qb=bonus[b].quat; + MathExtra::q_to_exyz(qb,bx,by,bz); + + // vector COM a - stacking site a + ra_cst[0] = d_cst*ax[0]; + ra_cst[1] = d_cst*ax[1]; + ra_cst[2] = d_cst*ax[2]; + + // vector COM b - stacking site b + rb_cst[0] = d_cst*bx[0]; + rb_cst[1] = d_cst*bx[1]; + rb_cst[2] = d_cst*bx[2]; + + // vector stacking site b to a + delr_st[0] = x[a][0] + ra_cst[0] - x[b][0] - rb_cst[0]; + delr_st[1] = x[a][1] + ra_cst[1] - x[b][1] - rb_cst[1]; + delr_st[2] = x[a][2] + ra_cst[2] - x[b][2] - rb_cst[2]; + + // test for directionality of vector b to a + tptofp = MFOxdna::is_3pto5p(delr_st,bz); + + // if b to a is 5' to 3' we need to swap roles of a and b + if (tptofp == -1) { + + std::swap(a,b); + std::swap(ax,bx); + std::swap(ay,by); + std::swap(az,bz); + std::swap(ra_cst,rb_cst); + + delr_st[0] *= -1; + delr_st[1] *= -1; + delr_st[2] *= -1; + + } + + atype = type[a]; + btype = type[b]; + + rsq_st = delr_st[0]*delr_st[0] + delr_st[1]*delr_st[1] + delr_st[2]*delr_st[2]; + r_st = sqrt(rsq_st); + rinv_st = 1.0/r_st; + + delr_st_norm[0] = delr_st[0] * rinv_st; + delr_st_norm[1] = delr_st[1] * rinv_st; + delr_st_norm[2] = delr_st[2] * rinv_st; + + // vector COM a - backbone site a + ra_cs[0] = d_cs*ax[0]; + ra_cs[1] = d_cs*ax[1]; + ra_cs[2] = d_cs*ax[2]; + + // vector COM b - backbone site b + rb_cs[0] = d_cs*bx[0]; + rb_cs[1] = d_cs*bx[1]; + rb_cs[2] = d_cs*bx[2]; + + // vector backbone site b to a + delr_ss[0] = (x[a][0] + ra_cs[0] - x[b][0] - rb_cs[0]); + delr_ss[1] = (x[a][1] + ra_cs[1] - x[b][1] - rb_cs[1]); + delr_ss[2] = (x[a][2] + ra_cs[2] - x[b][2] - rb_cs[2]); + + rsq_ss = delr_ss[0]*delr_ss[0] + delr_ss[1]*delr_ss[1] + delr_ss[2]*delr_ss[2]; + r_ss = sqrt(rsq_ss); + rinv_ss = 1.0/r_ss; + + delr_ss_norm[0] = delr_ss[0] * rinv_ss; + delr_ss_norm[1] = delr_ss[1] * rinv_ss; + delr_ss_norm[2] = delr_ss[2] * rinv_ss; + + f1 = F1(r_st, epsilon_st[atype][btype], a_st[atype][btype], cut_st_0[atype][btype], + cut_st_lc[atype][btype], cut_st_hc[atype][btype], cut_st_lo[atype][btype], cut_st_hi[atype][btype], + b_st_lo[atype][btype], b_st_hi[atype][btype], shift_st[atype][btype]); + + // early rejection criterium + if (f1) { + + // theta4 angle and correction + cost4 = MathExtra::dot3(az,bz); + if (cost4 > 1.0) cost4 = 1.0; + if (cost4 < -1.0) cost4 = -1.0; + theta4 = acos(cost4); + + f4t4 = F4(theta4, a_st4[atype][btype], theta_st4_0[atype][btype], dtheta_st4_ast[atype][btype], + b_st4[atype][btype], dtheta_st4_c[atype][btype]); + + // early rejection criterium + if (f4t4) { + + // theta5 angle and correction + cost5p = MathExtra::dot3(delr_st_norm,az); + if (cost5p > 1.0) cost5p = 1.0; + if (cost5p < -1.0) cost5p = -1.0; + theta5p = acos(cost5p); + + f4t5 = F4(theta5p, a_st5[atype][btype], theta_st5_0[atype][btype], dtheta_st5_ast[atype][btype], + b_st5[atype][btype], dtheta_st5_c[atype][btype]); + + // early rejection criterium + if (f4t5) { + + cost6p = MathExtra::dot3(delr_st_norm,bz); + if (cost6p > 1.0) cost6p = 1.0; + if (cost6p < -1.0) cost6p = -1.0; + theta6p = acos(cost6p); + + cosphi1 = MathExtra::dot3(delr_ss_norm,ay); + if (cosphi1 > 1.0) cosphi1 = 1.0; + if (cosphi1 < -1.0) cosphi1 = -1.0; + + cosphi2 = MathExtra::dot3(delr_ss_norm,by); + if (cosphi2 > 1.0) cosphi2 = 1.0; + if (cosphi2 < -1.0) cosphi2 = -1.0; + + f4t6 = F4(theta6p, a_st6[atype][btype], theta_st6_0[atype][btype], dtheta_st6_ast[atype][btype], + b_st6[atype][btype], dtheta_st6_c[atype][btype]); + + f5c1 = F5(-cosphi1, a_st1[atype][btype], -cosphi_st1_ast[atype][btype], b_st1[atype][btype], + cosphi_st1_c[atype][btype]); + + f5c2 = F5(-cosphi2, a_st2[atype][btype], -cosphi_st2_ast[atype][btype], b_st2[atype][btype], + cosphi_st2_c[atype][btype]); + + + evdwl = f1 * f4t4 * f4t5 * f4t6 * f5c1 * f5c2; + + // early rejection criterium + if (evdwl) { + + // increment energy + if (evflag) ev_tally(a,b,nlocal,newton_bond,evdwl,0.0,0.0,0.0,0.0,0.0); + + df1 = DF1(r_st, epsilon_st[atype][btype], a_st[atype][btype], cut_st_0[atype][btype], + cut_st_lc[atype][btype], cut_st_hc[atype][btype], cut_st_lo[atype][btype], cut_st_hi[atype][btype], + b_st_lo[atype][btype], b_st_hi[atype][btype]); + + df4t4 = DF4(theta4, a_st4[atype][btype], theta_st4_0[atype][btype], dtheta_st4_ast[atype][btype], + b_st4[atype][btype], dtheta_st4_c[atype][btype])/sin(theta4); + + df4t5 = DF4(theta5p, a_st5[atype][btype], theta_st5_0[atype][btype], dtheta_st5_ast[atype][btype], + b_st5[atype][btype], dtheta_st5_c[atype][btype])/sin(theta5p); + + df4t6 = DF4(theta6p, a_st6[atype][btype], theta_st6_0[atype][btype], dtheta_st6_ast[atype][btype], + b_st6[atype][btype], dtheta_st6_c[atype][btype])/sin(theta6p); + + df5c1 = DF5(-cosphi1, a_st1[atype][btype], -cosphi_st1_ast[atype][btype], b_st1[atype][btype], + cosphi_st1_c[atype][btype]); + + df5c2 = DF5(-cosphi2, a_st2[atype][btype], -cosphi_st2_ast[atype][btype], b_st2[atype][btype], + cosphi_st2_c[atype][btype]); + + + // force, torque and virial contribution for forces between stacking sites + + fpair = 0.0; + + delf[0] = 0.0; + delf[1] = 0.0; + delf[2] = 0.0; + + delta[0] = 0.0; + delta[1] = 0.0; + delta[2] = 0.0; + + deltb[0] = 0.0; + deltb[1] = 0.0; + deltb[2] = 0.0; + + // radial force + finc = -df1 * f4t4 * f4t5 * f4t6 * f5c1 * f5c2; + fpair += finc; + + delf[0] += delr_st[0] * finc; + delf[1] += delr_st[1] * finc; + delf[2] += delr_st[2] * finc; + + // theta5p force + if (theta5p) { + + finc = -f1 * f4t4 * df4t5 * f4t6 * f5c1 * f5c2 * rinv_st; + fpair += finc; + + delf[0] += (delr_st_norm[0]*cost5p - az[0]) * finc; + delf[1] += (delr_st_norm[1]*cost5p - az[1]) * finc; + delf[2] += (delr_st_norm[2]*cost5p - az[2]) * finc; + + } + + // theta6p force + if (theta6p) { + + finc = -f1 * f4t4 * f4t5 * df4t6 * f5c1 * f5c2 * rinv_st; + fpair += finc; + + delf[0] += (delr_st_norm[0]*cost6p - bz[0]) * finc; + delf[1] += (delr_st_norm[1]*cost6p - bz[1]) * finc; + delf[2] += (delr_st_norm[2]*cost6p - bz[2]) * finc; + + } + + // increment forces, torques and virial + + if (newton_bond || a < nlocal) { + + f[a][0] += delf[0]; + f[a][1] += delf[1]; + f[a][2] += delf[2]; + + MathExtra::cross3(ra_cst,delf,delta); + + } + if (newton_bond || b < nlocal) { + + f[b][0] -= delf[0]; + f[b][1] -= delf[1]; + f[b][2] -= delf[2]; + + MathExtra::cross3(rb_cst,delf,deltb); + + } + + if (newton_bond || a < nlocal) { + + torque[a][0] += delta[0]; + torque[a][1] += delta[1]; + torque[a][2] += delta[2]; + + } + if (newton_bond || b < nlocal) { + + torque[b][0] -= deltb[0]; + torque[b][1] -= deltb[1]; + torque[b][2] -= deltb[2]; + + } + + if (evflag) ev_tally(a,b,nlocal,newton_bond,0.0,0.0,fpair,delr_st[0],delr_st[1],delr_st[2]); + + // force, torque and virial contribution for forces between backbone sites + + fpair = 0.0; + + delf[0] = 0.0; + delf[1] = 0.0; + delf[2] = 0.0; + + delta[0] = 0.0; + delta[1] = 0.0; + delta[2] = 0.0; + + deltb[0] = 0.0; + deltb[1] = 0.0; + deltb[2] = 0.0; + + // cosphi1 force + if (cosphi1) { + + finc = -f1 * f4t4 * f4t5 * f4t6 * df5c1 * f5c2 * rinv_ss; + fpair += finc; + + delf[0] += (delr_ss_norm[0]*cosphi1 - ay[0]) * finc; + delf[1] += (delr_ss_norm[1]*cosphi1 - ay[1]) * finc; + delf[2] += (delr_ss_norm[2]*cosphi1 - ay[2]) * finc; + + } + + // cosphi2 force + if (cosphi2) { + + finc = -f1 * f4t4 * f4t5 * f4t6 * f5c1 * df5c2 * rinv_ss; + fpair += finc; + + delf[0] += (delr_ss_norm[0]*cosphi2 - by[0]) * finc; + delf[1] += (delr_ss_norm[1]*cosphi2 - by[1]) * finc; + delf[2] += (delr_ss_norm[2]*cosphi2 - by[2]) * finc; + + } + + // increment forces, torques and virial + + if (newton_bond || a < nlocal) { + + f[a][0] += delf[0]; + f[a][1] += delf[1]; + f[a][2] += delf[2]; + + MathExtra::cross3(ra_cs,delf,delta); + + } + if (newton_bond || b < nlocal) { + + f[b][0] -= delf[0]; + f[b][1] -= delf[1]; + f[b][2] -= delf[2]; + + MathExtra::cross3(rb_cs,delf,deltb); + + } + + if (newton_bond || a < nlocal) { + + torque[a][0] += delta[0]; + torque[a][1] += delta[1]; + torque[a][2] += delta[2]; + + } + if (newton_bond || b < nlocal) { + + torque[b][0] -= deltb[0]; + torque[b][1] -= deltb[1]; + torque[b][2] -= deltb[2]; + + } + + if (evflag) ev_tally(a,b,nlocal,newton_bond,0.0,0.0,fpair,delr_ss[0],delr_ss[1],delr_ss[2]); + + + // pure torques not expressible as r x f + + delta[0] = 0.0; + delta[1] = 0.0; + delta[2] = 0.0; + deltb[0] = 0.0; + deltb[1] = 0.0; + deltb[2] = 0.0; + + // theta4 torque + if (theta4) { + + tpair = -f1 * df4t4 * f4t5 * f4t6 * f5c1 * f5c2; + MathExtra::cross3(bz,az,t4dir); + + delta[0] += t4dir[0]*tpair; + delta[1] += t4dir[1]*tpair; + delta[2] += t4dir[2]*tpair; + + deltb[0] += t4dir[0]*tpair; + deltb[1] += t4dir[1]*tpair; + deltb[2] += t4dir[2]*tpair; + + } + + // theta5p torque + if (theta5p) { + + tpair = -f1 * f4t4 * df4t5 * f4t6 * f5c1 * f5c2; + MathExtra::cross3(delr_st_norm,az,t5pdir); + + delta[0] += t5pdir[0] * tpair; + delta[1] += t5pdir[1] * tpair; + delta[2] += t5pdir[2] * tpair; + + } + + // theta6p torque + if (theta6p) { + + tpair = -f1 * f4t4 * f4t5 * df4t6 * f5c1 * f5c2; + MathExtra::cross3(delr_st_norm,bz,t6pdir); + + deltb[0] -= t6pdir[0] * tpair; + deltb[1] -= t6pdir[1] * tpair; + deltb[2] -= t6pdir[2] * tpair; + + } + + // cosphi1 torque + if (cosphi1) { + + tpair = -f1 * f4t4 * f4t5 * f4t6 * df5c1 * f5c2; + MathExtra::cross3(delr_ss_norm,ay,cosphi1dir); + + delta[0] += cosphi1dir[0] * tpair; + delta[1] += cosphi1dir[1] * tpair; + delta[2] += cosphi1dir[2] * tpair; + + } + + // cosphi2 torque + if (cosphi2) { + + tpair = -f1 * f4t4 * f4t5 * f4t6 * f5c1 * df5c2; + MathExtra::cross3(delr_ss_norm,by,cosphi2dir); + + deltb[0] -= cosphi2dir[0] * tpair; + deltb[1] -= cosphi2dir[1] * tpair; + deltb[2] -= cosphi2dir[2] * tpair; + + } + + // increment torques + if (newton_bond || a < nlocal) { + + torque[a][0] += delta[0]; + torque[a][1] += delta[1]; + torque[a][2] += delta[2]; + + } + if (newton_bond || b < nlocal) { + + torque[b][0] -= deltb[0]; + torque[b][1] -= deltb[1]; + torque[b][2] -= deltb[2]; + + } + + } + } + } + } + // end early rejection criteria + + } + // end stacking interaction + + if (vflag_fdotr) virial_fdotr_compute(); +} + +/* ---------------------------------------------------------------------- + allocate all arrays +------------------------------------------------------------------------- */ + +void PairOxdnaStk::allocate() +{ + allocated = 1; + int n = atom->ntypes; + + memory->create(setflag,n+1,n+1,"pair:setflag"); + for (int i = 1; i <= n; i++) + for (int j = i; j <= n; j++) + setflag[i][j] = 0; + + memory->create(cutsq,n+1,n+1,"pair:cutsq"); + + memory->create(epsilon_st,n+1,n+1,"pair:epsilon_st"); + memory->create(a_st,n+1,n+1,"pair:a_st"); + memory->create(cut_st_0,n+1,n+1,"pair:cut_st_0"); + memory->create(cut_st_c,n+1,n+1,"pair:cut_st_c"); + memory->create(cut_st_lo,n+1,n+1,"pair:cut_st_lo"); + memory->create(cut_st_hi,n+1,n+1,"pair:cut_st_hi"); + memory->create(cut_st_lc,n+1,n+1,"pair:cut_st_lc"); + memory->create(cut_st_hc,n+1,n+1,"pair:cut_st_hc"); + memory->create(b_st_lo,n+1,n+1,"pair:b_st_lo"); + memory->create(b_st_hi,n+1,n+1,"pair:b_st_hi"); + memory->create(shift_st,n+1,n+1,"pair:shift_st"); + memory->create(cutsq_st_hc,n+1,n+1,"pair:cutsq_st_hc"); + + memory->create(a_st4,n+1,n+1,"pair:a_st4"); + memory->create(theta_st4_0,n+1,n+1,"pair:theta_st4_0"); + memory->create(dtheta_st4_ast,n+1,n+1,"pair:dtheta_st4_ast"); + memory->create(b_st4,n+1,n+1,"pair:b_st4"); + memory->create(dtheta_st4_c,n+1,n+1,"pair:dtheta_st4_c"); + + memory->create(a_st5,n+1,n+1,"pair:a_st5"); + memory->create(theta_st5_0,n+1,n+1,"pair:theta_st5_0"); + memory->create(dtheta_st5_ast,n+1,n+1,"pair:dtheta_st5_ast"); + memory->create(b_st5,n+1,n+1,"pair:b_st5"); + memory->create(dtheta_st5_c,n+1,n+1,"pair:dtheta_st5_c"); + + memory->create(a_st6,n+1,n+1,"pair:a_st6"); + memory->create(theta_st6_0,n+1,n+1,"pair:theta_st6_0"); + memory->create(dtheta_st6_ast,n+1,n+1,"pair:dtheta_st6_ast"); + memory->create(b_st6,n+1,n+1,"pair:b_st6"); + memory->create(dtheta_st6_c,n+1,n+1,"pair:dtheta_st6_c"); + + memory->create(a_st1,n+1,n+1,"pair:a_st1"); + memory->create(cosphi_st1_ast,n+1,n+1,"pair:cosphi_st1_ast"); + memory->create(b_st1,n+1,n+1,"pair:b_st1"); + memory->create(cosphi_st1_c,n+1,n+1,"pair:cosphi_st1_c"); + memory->create(a_st2,n+1,n+1,"pair:a_st2"); + memory->create(cosphi_st2_ast,n+1,n+1,"pair:cosphi_st2_ast"); + memory->create(b_st2,n+1,n+1,"pair:b_st2"); + memory->create(cosphi_st2_c,n+1,n+1,"pair:cosphi_st2_c"); + +} + +/* ---------------------------------------------------------------------- + global settings +------------------------------------------------------------------------- */ + +void PairOxdnaStk::settings(int narg, char **arg) +{ + if (narg != 0) error->all(FLERR,"Illegal pair_style command"); + +} + +/* ---------------------------------------------------------------------- + set coeffs for one or more type pairs +------------------------------------------------------------------------- */ + +void PairOxdnaStk::coeff(int narg, char **arg) +{ + int count; + + if (narg != 21) error->all(FLERR,"Incorrect args for pair coefficients in oxdna_stk"); + if (!allocated) allocate(); + + int ilo,ihi,jlo,jhi; + force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi); + force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi); + + // stacking interaction + count = 0; + + double epsilon_st_one, a_st_one, b_st_lo_one, b_st_hi_one; + double cut_st_0_one, cut_st_c_one, cut_st_lo_one, cut_st_hi_one; + double cut_st_lc_one, cut_st_hc_one, tmp, shift_st_one; + + double a_st4_one, theta_st4_0_one, dtheta_st4_ast_one; + double b_st4_one, dtheta_st4_c_one; + + double a_st5_one, theta_st5_0_one, dtheta_st5_ast_one; + double b_st5_one, dtheta_st5_c_one; + + double a_st6_one, theta_st6_0_one, dtheta_st6_ast_one; + double b_st6_one, dtheta_st6_c_one; + + double a_st1_one, cosphi_st1_ast_one, b_st1_one, cosphi_st1_c_one; + double a_st2_one, cosphi_st2_ast_one, b_st2_one, cosphi_st2_c_one; + + epsilon_st_one = force->numeric(FLERR,arg[2]); + a_st_one = force->numeric(FLERR,arg[3]); + cut_st_0_one = force->numeric(FLERR,arg[4]); + cut_st_c_one = force->numeric(FLERR,arg[5]); + cut_st_lo_one = force->numeric(FLERR,arg[6]); + cut_st_hi_one = force->numeric(FLERR,arg[7]); + + a_st4_one = force->numeric(FLERR,arg[8]); + theta_st4_0_one = force->numeric(FLERR,arg[9]); + dtheta_st4_ast_one = force->numeric(FLERR,arg[10]); + a_st5_one = force->numeric(FLERR,arg[11]); + theta_st5_0_one = force->numeric(FLERR,arg[12]); + dtheta_st5_ast_one = force->numeric(FLERR,arg[13]); + a_st6_one = force->numeric(FLERR,arg[14]); + theta_st6_0_one = force->numeric(FLERR,arg[15]); + dtheta_st6_ast_one = force->numeric(FLERR,arg[16]); + a_st1_one = force->numeric(FLERR,arg[17]); + cosphi_st1_ast_one = force->numeric(FLERR,arg[18]); + a_st2_one = force->numeric(FLERR,arg[19]); + cosphi_st2_ast_one = force->numeric(FLERR,arg[20]); + + b_st_lo_one = 2*a_st_one*exp(-a_st_one*(cut_st_lo_one-cut_st_0_one))* + 2*a_st_one*exp(-a_st_one*(cut_st_lo_one-cut_st_0_one))* + (1-exp(-a_st_one*(cut_st_lo_one-cut_st_0_one)))* + (1-exp(-a_st_one*(cut_st_lo_one-cut_st_0_one)))/ + (4*((1-exp(-a_st_one*(cut_st_lo_one -cut_st_0_one)))* + (1-exp(-a_st_one*(cut_st_lo_one-cut_st_0_one)))- + (1-exp(-a_st_one*(cut_st_c_one -cut_st_0_one)))* + (1-exp(-a_st_one*(cut_st_c_one-cut_st_0_one))))); + + cut_st_lc_one = cut_st_lo_one - a_st_one*exp(-a_st_one*(cut_st_lo_one-cut_st_0_one))* + (1-exp(-a_st_one*(cut_st_lo_one-cut_st_0_one)))/b_st_lo_one; + + b_st_hi_one = 2*a_st_one*exp(-a_st_one*(cut_st_hi_one-cut_st_0_one))* + 2*a_st_one*exp(-a_st_one*(cut_st_hi_one-cut_st_0_one))* + (1-exp(-a_st_one*(cut_st_hi_one-cut_st_0_one)))* + (1-exp(-a_st_one*(cut_st_hi_one-cut_st_0_one)))/ + (4*((1-exp(-a_st_one*(cut_st_hi_one -cut_st_0_one)))* + (1-exp(-a_st_one*(cut_st_hi_one-cut_st_0_one)))- + (1-exp(-a_st_one*(cut_st_c_one -cut_st_0_one)))* + (1-exp(-a_st_one*(cut_st_c_one-cut_st_0_one))))); + + cut_st_hc_one = cut_st_hi_one - a_st_one*exp(-a_st_one*(cut_st_hi_one-cut_st_0_one))* + (1-exp(-a_st_one*(cut_st_hi_one-cut_st_0_one)))/b_st_hi_one; + + tmp = 1 - exp(-(cut_st_c_one-cut_st_0_one) * a_st_one); + shift_st_one = epsilon_st_one * tmp * tmp; + + b_st4_one = a_st4_one*a_st4_one*dtheta_st4_ast_one*dtheta_st4_ast_one/(1-a_st4_one*dtheta_st4_ast_one*dtheta_st4_ast_one); + dtheta_st4_c_one = 1/(a_st4_one*dtheta_st4_ast_one); + + b_st5_one = a_st5_one*a_st5_one*dtheta_st5_ast_one*dtheta_st5_ast_one/(1-a_st5_one*dtheta_st5_ast_one*dtheta_st5_ast_one); + dtheta_st5_c_one = 1/(a_st5_one*dtheta_st5_ast_one); + + b_st6_one = a_st6_one*a_st6_one*dtheta_st6_ast_one*dtheta_st6_ast_one/(1-a_st6_one*dtheta_st6_ast_one*dtheta_st6_ast_one); + dtheta_st6_c_one = 1/(a_st6_one*dtheta_st6_ast_one); + + b_st1_one = a_st1_one*a_st1_one*cosphi_st1_ast_one*cosphi_st1_ast_one/(1-a_st1_one*cosphi_st1_ast_one*cosphi_st1_ast_one); + cosphi_st1_c_one=1/(a_st1_one*cosphi_st1_ast_one); + + b_st2_one = a_st2_one*a_st2_one*cosphi_st2_ast_one*cosphi_st2_ast_one/(1-a_st2_one*cosphi_st2_ast_one*cosphi_st2_ast_one); + cosphi_st2_c_one=1/(a_st2_one*cosphi_st2_ast_one); + + + for (int i = ilo; i <= ihi; i++) { + for (int j = MAX(jlo,i); j <= jhi; j++) { + + epsilon_st[i][j] = epsilon_st_one; + a_st[i][j] = a_st_one; + cut_st_0[i][j] = cut_st_0_one; + cut_st_c[i][j] = cut_st_c_one; + cut_st_lo[i][j] = cut_st_lo_one; + cut_st_hi[i][j] = cut_st_hi_one; + cut_st_lc[i][j] = cut_st_lc_one; + cut_st_hc[i][j] = cut_st_hc_one; + b_st_lo[i][j] = b_st_lo_one; + b_st_hi[i][j] = b_st_hi_one; + shift_st[i][j] = shift_st_one; + + a_st4[i][j] = a_st4_one; + theta_st4_0[i][j] = theta_st4_0_one; + dtheta_st4_ast[i][j] = dtheta_st4_ast_one; + b_st4[i][j] = b_st4_one; + dtheta_st4_c[i][j] = dtheta_st4_c_one; + + a_st5[i][j] = a_st5_one; + theta_st5_0[i][j] = theta_st5_0_one; + dtheta_st5_ast[i][j] = dtheta_st5_ast_one; + b_st5[i][j] = b_st5_one; + dtheta_st5_c[i][j] = dtheta_st5_c_one; + + a_st6[i][j] = a_st6_one; + theta_st6_0[i][j] = theta_st6_0_one; + dtheta_st6_ast[i][j] = dtheta_st6_ast_one; + b_st6[i][j] = b_st6_one; + dtheta_st6_c[i][j] = dtheta_st6_c_one; + + a_st1[i][j] = a_st1_one; + cosphi_st1_ast[i][j] = cosphi_st1_ast_one; + b_st1[i][j] = b_st1_one; + cosphi_st1_c[i][j] = cosphi_st1_c_one; + + a_st2[i][j] = a_st2_one; + cosphi_st2_ast[i][j] = cosphi_st2_ast_one; + b_st2[i][j] = b_st2_one; + cosphi_st2_c[i][j] = cosphi_st2_c_one; + + setflag[i][j] = 1; + count++; + } + } + + if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients in oxdna_stk"); + +} + +/* ---------------------------------------------------------------------- + init specific to this pair style +------------------------------------------------------------------------- */ + +void PairOxdnaStk::init_style() +{ + int irequest; + + // request regular neighbor lists + + irequest = neighbor->request(this,instance_me); + +} + +/* ---------------------------------------------------------------------- + neighbor callback to inform pair style of neighbor list to use regular +------------------------------------------------------------------------- */ + +void PairOxdnaStk::init_list(int id, NeighList *ptr) +{ + if (id == 0) list = ptr; + if (id > 0) error->all(FLERR,"Respa not supported"); + +} + + +/* ---------------------------------------------------------------------- + init for one type pair i,j and corresponding j,i +------------------------------------------------------------------------- */ + +double PairOxdnaStk::init_one(int i, int j) +{ + + if (setflag[i][j] == 0) { + error->all(FLERR,"Coefficient mixing not defined in oxDNA"); + } + if (offset_flag) { + error->all(FLERR,"Offset not supported in oxDNA"); + } + + epsilon_st[j][i] = epsilon_st[i][j]; + a_st[j][i] = a_st[i][j]; + b_st_lo[j][i] = b_st_lo[i][j]; + b_st_hi[j][i] = b_st_hi[i][j]; + cut_st_0[j][i] = cut_st_0[i][j]; + cut_st_c[j][i] = cut_st_c[i][j]; + cut_st_lo[j][i] = cut_st_lo[i][j]; + cut_st_hi[j][i] = cut_st_hi[i][j]; + cut_st_lc[j][i] = cut_st_lc[i][j]; + cut_st_hc[j][i] = cut_st_hc[i][j]; + shift_st[j][i] = shift_st[i][j]; + + a_st4[j][i] = a_st4[i][j]; + theta_st4_0[j][i] = theta_st4_0[i][j]; + dtheta_st4_ast[j][i] = dtheta_st4_ast[i][j]; + b_st4[j][i] = b_st4[i][j]; + dtheta_st4_c[j][i] = dtheta_st4_c[i][j]; + + a_st5[j][i] = a_st5[i][j]; + theta_st5_0[j][i] = theta_st5_0[i][j]; + dtheta_st5_ast[j][i] = dtheta_st5_ast[i][j]; + b_st5[j][i] = b_st5[i][j]; + dtheta_st5_c[j][i] = dtheta_st5_c[i][j]; + + a_st6[j][i] = a_st6[i][j]; + theta_st6_0[j][i] = theta_st6_0[i][j]; + dtheta_st6_ast[j][i] = dtheta_st6_ast[i][j]; + b_st6[j][i] = b_st6[i][j]; + dtheta_st6_c[j][i] = dtheta_st6_c[i][j]; + + a_st1[j][i] = a_st1[i][j]; + cosphi_st1_ast[j][i] = cosphi_st1_ast[i][j]; + b_st1[j][i] = b_st1[i][j]; + cosphi_st1_c[j][i] = cosphi_st1_c[i][j]; + + a_st2[j][i] = a_st2[i][j]; + cosphi_st2_ast[j][i] = cosphi_st2_ast[i][j]; + b_st2[j][i] = b_st2[i][j]; + cosphi_st2_c[j][i] = cosphi_st2_c[i][j]; + + cutsq_st_hc[i][j] = cut_st_hc[i][j]*cut_st_hc[i][j]; + cutsq_st_hc[j][i] = cutsq_st_hc[i][j]; + + // set the master list distance cutoff + return cut_st_hc[i][j]; + +} + +/* ---------------------------------------------------------------------- + proc 0 writes to restart file +------------------------------------------------------------------------- */ + +void PairOxdnaStk::write_restart(FILE *fp) +{ + write_restart_settings(fp); + + int i,j; + for (i = 1; i <= atom->ntypes; i++) + for (j = i; j <= atom->ntypes; j++) { + fwrite(&setflag[i][j],sizeof(int),1,fp); + if (setflag[i][j]) { + + fwrite(&epsilon_st[i][j],sizeof(double),1,fp); + fwrite(&a_st[i][j],sizeof(double),1,fp); + fwrite(&cut_st_0[i][j],sizeof(double),1,fp); + fwrite(&cut_st_c[i][j],sizeof(double),1,fp); + fwrite(&cut_st_lo[i][j],sizeof(double),1,fp); + fwrite(&cut_st_hi[i][j],sizeof(double),1,fp); + fwrite(&cut_st_lc[i][j],sizeof(double),1,fp); + fwrite(&cut_st_hc[i][j],sizeof(double),1,fp); + fwrite(&b_st_lo[i][j],sizeof(double),1,fp); + fwrite(&b_st_hi[i][j],sizeof(double),1,fp); + fwrite(&shift_st[i][j],sizeof(double),1,fp); + + fwrite(&a_st4[i][j],sizeof(double),1,fp); + fwrite(&theta_st4_0[i][j],sizeof(double),1,fp); + fwrite(&dtheta_st4_ast[i][j],sizeof(double),1,fp); + fwrite(&b_st4[i][j],sizeof(double),1,fp); + fwrite(&dtheta_st4_c[i][j],sizeof(double),1,fp); + + fwrite(&a_st5[i][j],sizeof(double),1,fp); + fwrite(&theta_st5_0[i][j],sizeof(double),1,fp); + fwrite(&dtheta_st5_ast[i][j],sizeof(double),1,fp); + fwrite(&b_st5[i][j],sizeof(double),1,fp); + fwrite(&dtheta_st5_c[i][j],sizeof(double),1,fp); + + fwrite(&a_st6[i][j],sizeof(double),1,fp); + fwrite(&theta_st6_0[i][j],sizeof(double),1,fp); + fwrite(&dtheta_st6_ast[i][j],sizeof(double),1,fp); + fwrite(&b_st6[i][j],sizeof(double),1,fp); + fwrite(&dtheta_st6_c[i][j],sizeof(double),1,fp); + + fwrite(&a_st1[i][j],sizeof(double),1,fp); + fwrite(&cosphi_st1_ast[i][j],sizeof(double),1,fp); + fwrite(&b_st1[i][j],sizeof(double),1,fp); + fwrite(&cosphi_st1_c[i][j],sizeof(double),1,fp); + fwrite(&a_st2[i][j],sizeof(double),1,fp); + fwrite(&cosphi_st2_ast[i][j],sizeof(double),1,fp); + fwrite(&b_st2[i][j],sizeof(double),1,fp); + fwrite(&cosphi_st2_c[i][j],sizeof(double),1,fp); + + } + } +} + +/* ---------------------------------------------------------------------- + proc 0 reads from restart file, bcasts +------------------------------------------------------------------------- */ + +void PairOxdnaStk::read_restart(FILE *fp) +{ + read_restart_settings(fp); + allocate(); + + int i,j; + int me = comm->me; + for (i = 1; i <= atom->ntypes; i++) + for (j = i; j <= atom->ntypes; j++) { + if (me == 0) fread(&setflag[i][j],sizeof(int),1,fp); + MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world); + if (setflag[i][j]) { + if (me == 0) { + + fread(&epsilon_st[i][j],sizeof(double),1,fp); + fread(&a_st[i][j],sizeof(double),1,fp); + fread(&cut_st_0[i][j],sizeof(double),1,fp); + fread(&cut_st_c[i][j],sizeof(double),1,fp); + fread(&cut_st_lo[i][j],sizeof(double),1,fp); + fread(&cut_st_hi[i][j],sizeof(double),1,fp); + fread(&cut_st_lc[i][j],sizeof(double),1,fp); + fread(&cut_st_hc[i][j],sizeof(double),1,fp); + fread(&b_st_lo[i][j],sizeof(double),1,fp); + fread(&b_st_hi[i][j],sizeof(double),1,fp); + fread(&shift_st[i][j],sizeof(double),1,fp); + + fread(&a_st4[i][j],sizeof(double),1,fp); + fread(&theta_st4_0[i][j],sizeof(double),1,fp); + fread(&dtheta_st4_ast[i][j],sizeof(double),1,fp); + fread(&b_st4[i][j],sizeof(double),1,fp); + fread(&dtheta_st4_c[i][j],sizeof(double),1,fp); + + fread(&a_st5[i][j],sizeof(double),1,fp); + fread(&theta_st5_0[i][j],sizeof(double),1,fp); + fread(&dtheta_st5_ast[i][j],sizeof(double),1,fp); + fread(&b_st5[i][j],sizeof(double),1,fp); + fread(&dtheta_st5_c[i][j],sizeof(double),1,fp); + + fread(&a_st6[i][j],sizeof(double),1,fp); + fread(&theta_st6_0[i][j],sizeof(double),1,fp); + fread(&dtheta_st6_ast[i][j],sizeof(double),1,fp); + fread(&b_st6[i][j],sizeof(double),1,fp); + fread(&dtheta_st6_c[i][j],sizeof(double),1,fp); + + fread(&a_st1[i][j],sizeof(double),1,fp); + fread(&cosphi_st1_ast[i][j],sizeof(double),1,fp); + fread(&b_st1[i][j],sizeof(double),1,fp); + fread(&cosphi_st1_c[i][j],sizeof(double),1,fp); + fread(&a_st2[i][j],sizeof(double),1,fp); + fread(&cosphi_st2_ast[i][j],sizeof(double),1,fp); + fread(&b_st2[i][j],sizeof(double),1,fp); + fread(&cosphi_st2_c[i][j],sizeof(double),1,fp); + + } + + MPI_Bcast(&epsilon_st[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&a_st[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&cut_st_0[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&cut_st_c[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&cut_st_lo[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&cut_st_hi[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&cut_st_lc[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&cut_st_hc[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&b_st_lo[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&b_st_hi[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&shift_st[i][j],1,MPI_DOUBLE,0,world); + + MPI_Bcast(&a_st4[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&theta_st4_0[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&dtheta_st4_ast[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&b_st4[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&dtheta_st4_c[i][j],1,MPI_DOUBLE,0,world); + + MPI_Bcast(&a_st5[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&theta_st5_0[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&dtheta_st5_ast[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&b_st5[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&dtheta_st5_c[i][j],1,MPI_DOUBLE,0,world); + + MPI_Bcast(&a_st6[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&theta_st6_0[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&dtheta_st6_ast[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&b_st6[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&dtheta_st6_c[i][j],1,MPI_DOUBLE,0,world); + + MPI_Bcast(&a_st1[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&cosphi_st1_ast[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&b_st1[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&cosphi_st1_c[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&a_st2[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&cosphi_st2_ast[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&b_st2[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&cosphi_st2_c[i][j],1,MPI_DOUBLE,0,world); + + } + } +} + +/* ---------------------------------------------------------------------- + proc 0 writes to restart file +------------------------------------------------------------------------- */ + +void PairOxdnaStk::write_restart_settings(FILE *fp) +{ + fwrite(&offset_flag,sizeof(int),1,fp); + fwrite(&mix_flag,sizeof(int),1,fp); + fwrite(&tail_flag,sizeof(int),1,fp); +} + +/* ---------------------------------------------------------------------- + proc 0 reads from restart file, bcasts +------------------------------------------------------------------------- */ + +void PairOxdnaStk::read_restart_settings(FILE *fp) +{ + int me = comm->me; + if (me == 0) { + fread(&offset_flag,sizeof(int),1,fp); + fread(&mix_flag,sizeof(int),1,fp); + fread(&tail_flag,sizeof(int),1,fp); + } + MPI_Bcast(&offset_flag,1,MPI_INT,0,world); + MPI_Bcast(&mix_flag,1,MPI_INT,0,world); + MPI_Bcast(&tail_flag,1,MPI_INT,0,world); +} + +/* ---------------------------------------------------------------------- + proc 0 writes to data file +------------------------------------------------------------------------- */ + +void PairOxdnaStk::write_data(FILE *fp) +{ + for (int i = 1; i <= atom->ntypes; i++) + fprintf(fp,"%d\ + %g %g %g %g %g %g\ + %g %g %g %g %g\ + %g %g %g %g %g\ + %g %g %g %g %g\ + %g %g %g %g %g\ + %g %g %g %g\ + %g %g %g %g\ + \n",i, + epsilon_st[i][i],a_st[i][i],cut_st_0[i][i],cut_st_c[i][i],cut_st_lo[i][i],cut_st_hi[i][i], + cut_st_lc[i][i],cut_st_hc[i][i],b_st_lo[i][i],b_st_hi[i][i],shift_st[i][i], + a_st4[i][i],theta_st4_0[i][i],dtheta_st4_ast[i][i],b_st4[i][i],dtheta_st4_c[i][i], + a_st5[i][i],theta_st5_0[i][i],dtheta_st5_ast[i][i],b_st5[i][i],dtheta_st5_c[i][i], + a_st6[i][i],theta_st6_0[i][i],dtheta_st6_ast[i][i],b_st6[i][i],dtheta_st6_c[i][i], + a_st1[i][i],cosphi_st1_ast[i][i],b_st1[i][i], cosphi_st1_c[i][i], + a_st2[i][i],cosphi_st2_ast[i][i],b_st2[i][i], cosphi_st2_c[i][i]); +} + +/* ---------------------------------------------------------------------- + proc 0 writes all pairs to data file +------------------------------------------------------------------------- */ + +void PairOxdnaStk::write_data_all(FILE *fp) +{ + for (int i = 1; i <= atom->ntypes; i++) + for (int j = i; j <= atom->ntypes; j++) + fprintf(fp,"%d %d\ + %g %g %g %g %g %g\ + %g %g %g %g %g\ + %g %g %g %g %g\ + %g %g %g %g %g\ + %g %g %g %g %g\ + %g %g %g %g\ + %g %g %g %g\ + \n",i,j, + epsilon_st[i][j],a_st[i][j],cut_st_0[i][j],cut_st_c[i][j],cut_st_lo[i][j],cut_st_hi[i][j], + cut_st_lc[i][j],cut_st_hc[i][j],b_st_lo[i][j],b_st_hi[i][j],shift_st[i][j], + a_st4[i][j],theta_st4_0[i][j],dtheta_st4_ast[i][j],b_st4[i][j],dtheta_st4_c[i][j], + a_st5[i][j],theta_st5_0[i][j],dtheta_st5_ast[i][j],b_st5[i][j],dtheta_st5_c[i][j], + a_st6[i][j],theta_st6_0[i][j],dtheta_st6_ast[i][j],b_st6[i][j],dtheta_st6_c[i][j], + a_st1[i][j],cosphi_st1_ast[i][j],b_st1[i][j],cosphi_st1_c[i][j], + a_st2[i][j],cosphi_st2_ast[i][j],b_st2[i][j],cosphi_st2_c[i][j]); +} + +/* ---------------------------------------------------------------------- */ + +void *PairOxdnaStk::extract(const char *str, int &dim) +{ + dim = 2; + + if (strcmp(str,"epsilon_st") == 0) return (void *) epsilon_st; + if (strcmp(str,"a_st") == 0) return (void *) a_st; + if (strcmp(str,"cut_st_0") == 0) return (void *) cut_st_0; + if (strcmp(str,"cut_st_c") == 0) return (void *) cut_st_c; + if (strcmp(str,"cut_st_lo") == 0) return (void *) cut_st_lo; + if (strcmp(str,"cut_st_hi") == 0) return (void *) cut_st_hi; + if (strcmp(str,"cut_st_lc") == 0) return (void *) cut_st_lc; + if (strcmp(str,"cut_st_hc") == 0) return (void *) cut_st_hc; + if (strcmp(str,"b_st_lo") == 0) return (void *) b_st_lo; + if (strcmp(str,"b_st_hi") == 0) return (void *) b_st_hi; + if (strcmp(str,"shift_st") == 0) return (void *) shift_st; + + if (strcmp(str,"a_st4") == 0) return (void *) a_st4; + if (strcmp(str,"theta_st4_0") == 0) return (void *) theta_st4_0; + if (strcmp(str,"dtheta_st4_ast") == 0) return (void *) dtheta_st4_ast; + if (strcmp(str,"b_st4") == 0) return (void *) b_st4; + if (strcmp(str,"dtheta_st4_c") == 0) return (void *) dtheta_st4_c; + + if (strcmp(str,"a_st5") == 0) return (void *) a_st5; + if (strcmp(str,"theta_st5_0") == 0) return (void *) theta_st5_0; + if (strcmp(str,"dtheta_st5_ast") == 0) return (void *) dtheta_st5_ast; + if (strcmp(str,"b_st5") == 0) return (void *) b_st5; + if (strcmp(str,"dtheta_st5_c") == 0) return (void *) dtheta_st5_c; + + if (strcmp(str,"a_st6") == 0) return (void *) a_st6; + if (strcmp(str,"theta_st6_0") == 0) return (void *) theta_st6_0; + if (strcmp(str,"dtheta_st6_ast") == 0) return (void *) dtheta_st6_ast; + if (strcmp(str,"b_st6") == 0) return (void *) b_st6; + if (strcmp(str,"dtheta_st6_c") == 0) return (void *) dtheta_st6_c; + + if (strcmp(str,"a_st1") == 0) return (void *) a_st1; + if (strcmp(str,"cosphi_st1_ast") == 0) return (void *) cosphi_st1_ast; + if (strcmp(str,"b_st1") == 0) return (void *) b_st1; + if (strcmp(str,"cosphi_st1_c") == 0) return (void *) cosphi_st1_c; + + if (strcmp(str,"a_st2") == 0) return (void *) a_st2; + if (strcmp(str,"cosphi_st2_ast") == 0) return (void *) cosphi_st2_ast; + if (strcmp(str,"b_st2") == 0) return (void *) b_st2; + if (strcmp(str,"cosphi_st2_c") == 0) return (void *) cosphi_st2_c; + + return NULL; +} diff --git a/src/USER-CGDNA/pair_oxdna_stk.h b/src/USER-CGDNA/pair_oxdna_stk.h new file mode 100644 index 0000000000..0a4917e48a --- /dev/null +++ b/src/USER-CGDNA/pair_oxdna_stk.h @@ -0,0 +1,83 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ +/* ---------------------------------------------------------------------- + Contributing author: Oliver Henrich (EPCC, University of Edinburgh) +------------------------------------------------------------------------- */ + +#ifdef PAIR_CLASS + +PairStyle(oxdna_stk,PairOxdnaStk) + +#else + +#ifndef LMP_PAIR_OXDNA_STK_H +#define LMP_PAIR_OXDNA_STK_H + +#include "pair.h" + +namespace LAMMPS_NS { + +class PairOxdnaStk : public Pair { + public: + PairOxdnaStk(class LAMMPS *); + virtual ~PairOxdnaStk(); + virtual void compute(int, int); + void settings(int, char **); + void coeff(int, char **); + void init_style(); + void init_list(int, class NeighList *); + double init_one(int, int); + void write_restart(FILE *); + void read_restart(FILE *); + void write_restart_settings(FILE *); + void read_restart_settings(FILE *); + void write_data(FILE *); + void write_data_all(FILE *); + void *extract(const char *, int &); + + protected: + // stacking interaction + double **epsilon_st, **a_st, **cut_st_0, **cut_st_c; + double **cut_st_lo, **cut_st_hi; + double **cut_st_lc, **cut_st_hc, **b_st_lo, **b_st_hi, **shift_st; + double **cutsq_st_hc; + double **a_st4, **theta_st4_0, **dtheta_st4_ast; + double **b_st4, **dtheta_st4_c; + double **a_st5, **theta_st5_0, **dtheta_st5_ast; + double **b_st5, **dtheta_st5_c; + double **a_st6, **theta_st6_0, **dtheta_st6_ast; + double **b_st6, **dtheta_st6_c; + double **a_st1, **cosphi_st1_ast, **b_st1, **cosphi_st1_c; + double **a_st2, **cosphi_st2_ast, **b_st2, **cosphi_st2_c; + + virtual void allocate(); +}; + +} + +#endif +#endif + +/* ERROR/WARNING messages: + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Incorrect args for pair coefficients + +Self-explanatory. Check the input script or data file. + +*/ diff --git a/src/USER-CGDNA/pair_oxdna_xstk.cpp b/src/USER-CGDNA/pair_oxdna_xstk.cpp new file mode 100644 index 0000000000..4b8c844346 --- /dev/null +++ b/src/USER-CGDNA/pair_oxdna_xstk.cpp @@ -0,0 +1,1191 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ +/* ---------------------------------------------------------------------- + Contributing author: Oliver Henrich (EPCC, University of Edinburgh) +------------------------------------------------------------------------- */ + +#include "math.h" +#include "stdio.h" +#include "stdlib.h" +#include "string.h" +#include "pair_oxdna_xstk.h" +#include "mf_oxdna.h" +#include "atom.h" +#include "comm.h" +#include "force.h" +#include "neighbor.h" +#include "neigh_list.h" +#include "neigh_request.h" +#include "update.h" +#include "integrate.h" +#include "math_const.h" +#include "memory.h" +#include "error.h" +#include "atom_vec_ellipsoid.h" +#include "math_extra.h" + +using namespace LAMMPS_NS; +using namespace MathConst; +using namespace MFOxdna; + +/* ---------------------------------------------------------------------- */ + +PairOxdnaXstk::PairOxdnaXstk(LAMMPS *lmp) : Pair(lmp) +{ + single_enable = 0; + writedata = 1; +} + +/* ---------------------------------------------------------------------- */ + +PairOxdnaXstk::~PairOxdnaXstk() +{ + if (allocated) { + + memory->destroy(setflag); + memory->destroy(cutsq); + + memory->destroy(k_xst); + memory->destroy(cut_xst_0); + memory->destroy(cut_xst_c); + memory->destroy(cut_xst_lo); + memory->destroy(cut_xst_hi); + memory->destroy(cut_xst_lc); + memory->destroy(cut_xst_hc); + memory->destroy(b_xst_lo); + memory->destroy(b_xst_hi); + + memory->destroy(a_xst1); + memory->destroy(theta_xst1_0); + memory->destroy(dtheta_xst1_ast); + memory->destroy(b_xst1); + memory->destroy(dtheta_xst1_c); + + memory->destroy(a_xst2); + memory->destroy(theta_xst2_0); + memory->destroy(dtheta_xst2_ast); + memory->destroy(b_xst2); + memory->destroy(dtheta_xst2_c); + + memory->destroy(a_xst3); + memory->destroy(theta_xst3_0); + memory->destroy(dtheta_xst3_ast); + memory->destroy(b_xst3); + memory->destroy(dtheta_xst3_c); + + memory->destroy(a_xst4); + memory->destroy(theta_xst4_0); + memory->destroy(dtheta_xst4_ast); + memory->destroy(b_xst4); + memory->destroy(dtheta_xst4_c); + + memory->destroy(a_xst7); + memory->destroy(theta_xst7_0); + memory->destroy(dtheta_xst7_ast); + memory->destroy(b_xst7); + memory->destroy(dtheta_xst7_c); + + memory->destroy(a_xst8); + memory->destroy(theta_xst8_0); + memory->destroy(dtheta_xst8_ast); + memory->destroy(b_xst8); + memory->destroy(dtheta_xst8_c); + + } +} + +/* ---------------------------------------------------------------------- + compute function for oxDNA pair interactions + hb=hydrogen bonding site + + NOTE: The cross-stacking interaction takes place between hb sites +------------------------------------------------------------------------- */ + +void PairOxdnaXstk::compute(int eflag, int vflag) +{ + + double delf[3],delta[3],deltb[3]; // force, torque increment; + double evdwl,fpair,finc,tpair,factor_lj; + double delr_hb[3],delr_hb_norm[3],rsq_hb,r_hb,rinv_hb; + double theta1,t1dir[3],cost1; + double theta2,t2dir[3],cost2; + double theta3,t3dir[3],cost3; + double theta4,theta4p,t4dir[3],cost4; + double theta7,theta7p,t7dir[3],cost7; + double theta8,theta8p,t8dir[3],cost8; + + // distance COM-h-bonding site + double d_chb=0.56; + // vectors COM-h-bonding site in lab frame + double ra_chb[3],rb_chb[3]; + + // quaternions and Cartesian unit vectors in lab frame + double *qa,ax[3],ay[3],az[3]; + double *qb,bx[3],by[3],bz[3]; + + double **x = atom->x; + double **f = atom->f; + double **torque = atom->torque; + int *type = atom->type; + + int nlocal = atom->nlocal; + int newton_pair = force->newton_pair; + int *alist,*blist,*numneigh,**firstneigh; + double *special_lj = force->special_lj; + + AtomVecEllipsoid *avec = (AtomVecEllipsoid *) atom->style_match("ellipsoid"); + AtomVecEllipsoid::Bonus *bonus = avec->bonus; + + int a,b,ia,ib,anum,bnum,atype,btype; + + double f2,f4t1,f4t4,f4t2,f4t3,f4t7,f4t8; + double df2,df4t1,df4t4,df4t2,df4t3,df4t7,df4t8,rsint; + + evdwl = 0.0; + if (eflag || vflag) ev_setup(eflag,vflag); + else evflag = vflag_fdotr = 0; + + anum = list->inum; + alist = list->ilist; + numneigh = list->numneigh; + firstneigh = list->firstneigh; + + // loop over pair interaction neighbours of my atoms + + for (ia = 0; ia < anum; ia++) { + + a = alist[ia]; + atype = type[a]; + + qa=bonus[a].quat; + MathExtra::q_to_exyz(qa,ax,ay,az); + + ra_chb[0] = d_chb*ax[0]; + ra_chb[1] = d_chb*ax[1]; + ra_chb[2] = d_chb*ax[2]; + + blist = firstneigh[a]; + bnum = numneigh[a]; + + for (ib = 0; ib < bnum; ib++) { + + b = blist[ib]; + factor_lj = special_lj[sbmask(b)]; // = 0 for nearest neighbours + b &= NEIGHMASK; + + btype = type[b]; + + qb=bonus[b].quat; + MathExtra::q_to_exyz(qb,bx,by,bz); + + rb_chb[0] = d_chb*bx[0]; + rb_chb[1] = d_chb*bx[1]; + rb_chb[2] = d_chb*bx[2]; + + // vector h-bonding site b to a + delr_hb[0] = x[a][0] + ra_chb[0] - x[b][0] - rb_chb[0]; + delr_hb[1] = x[a][1] + ra_chb[1] - x[b][1] - rb_chb[1]; + delr_hb[2] = x[a][2] + ra_chb[2] - x[b][2] - rb_chb[2]; + + rsq_hb = delr_hb[0]*delr_hb[0] + delr_hb[1]*delr_hb[1] + delr_hb[2]*delr_hb[2]; + r_hb = sqrt(rsq_hb); + rinv_hb = 1.0/r_hb; + + delr_hb_norm[0] = delr_hb[0] * rinv_hb; + delr_hb_norm[1] = delr_hb[1] * rinv_hb; + delr_hb_norm[2] = delr_hb[2] * rinv_hb; + + f2 = F2(r_hb, k_xst[atype][btype], cut_xst_0[atype][btype], + cut_xst_lc[atype][btype], cut_xst_hc[atype][btype], cut_xst_lo[atype][btype], cut_xst_hi[atype][btype], + b_xst_lo[atype][btype], b_xst_hi[atype][btype], cut_xst_c[atype][btype]); + + // early rejection criterium + if (f2) { + + cost1 = -1.0*MathExtra::dot3(ax,bx); + if (cost1 > 1.0) cost1 = 1.0; + if (cost1 < -1.0) cost1 = -1.0; + theta1 = acos(cost1); + + f4t1 = F4(theta1, a_xst1[atype][btype], theta_xst1_0[atype][btype], dtheta_xst1_ast[atype][btype], + b_xst1[atype][btype], dtheta_xst1_c[atype][btype]); + + // early rejection criterium + if (f4t1) { + + cost2 = -1.0*MathExtra::dot3(ax,delr_hb_norm); + if (cost2 > 1.0) cost2 = 1.0; + if (cost2 < -1.0) cost2 = -1.0; + theta2 = acos(cost2); + + f4t2 = F4(theta2, a_xst2[atype][btype], theta_xst2_0[atype][btype], dtheta_xst2_ast[atype][btype], + b_xst2[atype][btype], dtheta_xst2_c[atype][btype]); + + // early rejection criterium + if (f4t2) { + + cost3 = MathExtra::dot3(bx,delr_hb_norm); + if (cost3 > 1.0) cost3 = 1.0; + if (cost3 < -1.0) cost3 = -1.0; + theta3 = acos(cost3); + + f4t3 = F4(theta3, a_xst3[atype][btype], theta_xst3_0[atype][btype], dtheta_xst3_ast[atype][btype], + b_xst3[atype][btype], dtheta_xst3_c[atype][btype]); + + // early rejection criterium + if (f4t3) { + + cost4 = MathExtra::dot3(az,bz); + if (cost4 > 1.0) cost4 = 1.0; + if (cost4 < -1.0) cost4 = -1.0; + theta4 = acos(cost4); + theta4p = MY_PI - theta4; + + f4t4 = F4(theta4, a_xst4[atype][btype], theta_xst4_0[atype][btype], dtheta_xst4_ast[atype][btype], + b_xst4[atype][btype], dtheta_xst4_c[atype][btype]) + + F4(theta4p, a_xst4[atype][btype], theta_xst4_0[atype][btype], dtheta_xst4_ast[atype][btype], + b_xst4[atype][btype], dtheta_xst4_c[atype][btype]); + + // early rejection criterium + if (f4t4) { + + cost7 = -1.0*MathExtra::dot3(az,delr_hb_norm); + if (cost7 > 1.0) cost7 = 1.0; + if (cost7 < -1.0) cost7 = -1.0; + theta7 = acos(cost7); + theta7p = MY_PI - theta7; + + f4t7 = F4(theta7, a_xst7[atype][btype], theta_xst7_0[atype][btype], dtheta_xst7_ast[atype][btype], + b_xst7[atype][btype], dtheta_xst7_c[atype][btype]) + + F4(theta7p, a_xst7[atype][btype], theta_xst7_0[atype][btype], dtheta_xst7_ast[atype][btype], + b_xst7[atype][btype], dtheta_xst7_c[atype][btype]); + + // early rejection criterium + if (f4t7) { + + cost8 = MathExtra::dot3(bz,delr_hb_norm); + if (cost8 > 1.0) cost8 = 1.0; + if (cost8 < -1.0) cost8 = -1.0; + theta8 = acos(cost8); + theta8p = MY_PI -theta8; + + f4t8 = F4(theta8, a_xst8[atype][btype], theta_xst8_0[atype][btype], dtheta_xst8_ast[atype][btype], + b_xst8[atype][btype], dtheta_xst8_c[atype][btype]) + + F4(theta8p, a_xst8[atype][btype], theta_xst8_0[atype][btype], dtheta_xst8_ast[atype][btype], + b_xst8[atype][btype], dtheta_xst8_c[atype][btype]); + + + evdwl = f2 * f4t1 * f4t2 * f4t3 * f4t4 * f4t7 * f4t8 * factor_lj; + + + // early rejection criterium + if (evdwl) { + + df2 = DF2(r_hb, k_xst[atype][btype], cut_xst_0[atype][btype], + cut_xst_lc[atype][btype], cut_xst_hc[atype][btype], cut_xst_lo[atype][btype], cut_xst_hi[atype][btype], + b_xst_lo[atype][btype], b_xst_hi[atype][btype]); + + df4t1 = DF4(theta1, a_xst1[atype][btype], theta_xst1_0[atype][btype], dtheta_xst1_ast[atype][btype], + b_xst1[atype][btype], dtheta_xst1_c[atype][btype])/sin(theta1); + + df4t2 = DF4(theta2, a_xst2[atype][btype], theta_xst2_0[atype][btype], dtheta_xst2_ast[atype][btype], + b_xst2[atype][btype], dtheta_xst2_c[atype][btype])/sin(theta2); + + df4t3 = DF4(theta3, a_xst3[atype][btype], theta_xst3_0[atype][btype], dtheta_xst3_ast[atype][btype], + b_xst3[atype][btype], dtheta_xst3_c[atype][btype])/sin(theta3); + + rsint = 1.0/sin(theta4); + df4t4 = DF4(theta4, a_xst4[atype][btype], theta_xst4_0[atype][btype], dtheta_xst4_ast[atype][btype], + b_xst4[atype][btype], dtheta_xst4_c[atype][btype])*rsint - + DF4(theta4p, a_xst4[atype][btype], theta_xst4_0[atype][btype], dtheta_xst4_ast[atype][btype], + b_xst4[atype][btype], dtheta_xst4_c[atype][btype])*rsint; + + rsint = 1.0/sin(theta7); + df4t7 = DF4(theta7, a_xst7[atype][btype], theta_xst7_0[atype][btype], dtheta_xst7_ast[atype][btype], + b_xst7[atype][btype], dtheta_xst7_c[atype][btype])*rsint - + DF4(theta7p, a_xst7[atype][btype], theta_xst7_0[atype][btype], dtheta_xst7_ast[atype][btype], + b_xst7[atype][btype], dtheta_xst7_c[atype][btype])*rsint; + + rsint = 1.0/sin(theta8); + df4t8 = DF4(theta8, a_xst8[atype][btype], theta_xst8_0[atype][btype], dtheta_xst8_ast[atype][btype], + b_xst8[atype][btype], dtheta_xst8_c[atype][btype])*rsint - + DF4(theta8p, a_xst8[atype][btype], theta_xst8_0[atype][btype], dtheta_xst8_ast[atype][btype], + b_xst8[atype][btype], dtheta_xst8_c[atype][btype])*rsint; + + // force, torque and virial contribution for forces between h-bonding sites + + fpair = 0.0; + + delf[0] = 0.0; + delf[1] = 0.0; + delf[2] = 0.0; + + delta[0] = 0.0; + delta[1] = 0.0; + delta[2] = 0.0; + + deltb[0] = 0.0; + deltb[1] = 0.0; + deltb[2] = 0.0; + + // radial force + finc = -df2 * f4t1 * f4t2 * f4t3 * f4t4 * f4t7 * f4t8 * rinv_hb *factor_lj; + fpair += finc; + + delf[0] += delr_hb[0] * finc; + delf[1] += delr_hb[1] * finc; + delf[2] += delr_hb[2] * finc; + + // theta2 force + if (theta2) { + + finc = -f2 * f4t1 * df4t2 * f4t3 * f4t4 * f4t7 * f4t8 * rinv_hb * factor_lj; + fpair += finc; + + delf[0] += (delr_hb_norm[0]*cost2 + ax[0]) * finc; + delf[1] += (delr_hb_norm[1]*cost2 + ax[1]) * finc; + delf[2] += (delr_hb_norm[2]*cost2 + ax[2]) * finc; + + } + + // theta3 force + if (theta3) { + + finc = -f2 * f4t1 * f4t2 * df4t3 * f4t4 * f4t7 * f4t8 * rinv_hb * factor_lj; + fpair += finc; + + delf[0] += (delr_hb_norm[0]*cost3 - bx[0]) * finc; + delf[1] += (delr_hb_norm[1]*cost3 - bx[1]) * finc; + delf[2] += (delr_hb_norm[2]*cost3 - bx[2]) * finc; + + } + + // theta7 force + if (theta7) { + + finc = -f2 * f4t1 * f4t2 * f4t3 * f4t4 * df4t7 * f4t8 * rinv_hb * factor_lj; + fpair += finc; + + delf[0] += (delr_hb_norm[0]*cost7 + az[0]) * finc; + delf[1] += (delr_hb_norm[1]*cost7 + az[1]) * finc; + delf[2] += (delr_hb_norm[2]*cost7 + az[2]) * finc; + + } + + // theta8 force + if (theta8) { + + finc = -f2 * f4t1 * f4t2 * f4t3 * f4t4 * f4t7 * df4t8 * rinv_hb * factor_lj; + fpair += finc; + + delf[0] += (delr_hb_norm[0]*cost8 - bz[0]) * finc; + delf[1] += (delr_hb_norm[1]*cost8 - bz[1]) * finc; + delf[2] += (delr_hb_norm[2]*cost8 - bz[2]) * finc; + + } + + // increment forces and torques + + f[a][0] += delf[0]; + f[a][1] += delf[1]; + f[a][2] += delf[2]; + + MathExtra::cross3(ra_chb,delf,delta); + + torque[a][0] += delta[0]; + torque[a][1] += delta[1]; + torque[a][2] += delta[2]; + + if (newton_pair || b < nlocal) { + + f[b][0] -= delf[0]; + f[b][1] -= delf[1]; + f[b][2] -= delf[2]; + + + MathExtra::cross3(rb_chb,delf,deltb); + + torque[b][0] -= deltb[0]; + torque[b][1] -= deltb[1]; + torque[b][2] -= deltb[2]; + + } + + // increment energy and virial + if (evflag) ev_tally(a,b,nlocal,newton_pair,evdwl,0.0,fpair,delr_hb[0],delr_hb[1],delr_hb[2]); + + // pure torques not expressible as r x f + + delta[0] = 0.0; + delta[1] = 0.0; + delta[2] = 0.0; + deltb[0] = 0.0; + deltb[1] = 0.0; + deltb[2] = 0.0; + + // theta1 torque + if (theta1) { + + tpair = -f2 * df4t1 * f4t2 * f4t3 * f4t4 * f4t7 * f4t8 * factor_lj; + MathExtra::cross3(ax,bx,t1dir); + + delta[0] += t1dir[0]*tpair; + delta[1] += t1dir[1]*tpair; + delta[2] += t1dir[2]*tpair; + + deltb[0] += t1dir[0]*tpair; + deltb[1] += t1dir[1]*tpair; + deltb[2] += t1dir[2]*tpair; + + } + + // theta2 torque + if (theta2) { + + tpair = -f2 * f4t1 * df4t2 * f4t3 * f4t4 * f4t7 * f4t8 * factor_lj; + MathExtra::cross3(ax,delr_hb_norm,t2dir); + + delta[0] += t2dir[0]*tpair; + delta[1] += t2dir[1]*tpair; + delta[2] += t2dir[2]*tpair; + + } + + // theta3 torque + if (theta3) { + + tpair = -f2 * f4t1 * f4t2 * df4t3 * f4t4 * f4t7 * f4t8 * factor_lj; + MathExtra::cross3(bx,delr_hb_norm,t3dir); + + deltb[0] += t3dir[0]*tpair; + deltb[1] += t3dir[1]*tpair; + deltb[2] += t3dir[2]*tpair; + + } + + // theta4 torque + if (theta4 && theta4p) { + + tpair = -f2 * f4t1 * f4t2 * f4t3 * df4t4 * f4t7 * f4t8 * factor_lj; + MathExtra::cross3(bz,az,t4dir); + + delta[0] += t4dir[0]*tpair; + delta[1] += t4dir[1]*tpair; + delta[2] += t4dir[2]*tpair; + + deltb[0] += t4dir[0]*tpair; + deltb[1] += t4dir[1]*tpair; + deltb[2] += t4dir[2]*tpair; + + } + + // theta7 torque + if (theta7) { + + tpair = -f2 * f4t1 * f4t2 * f4t3 * f4t4 * df4t7 * f4t8 * factor_lj; + MathExtra::cross3(az,delr_hb_norm,t7dir); + + delta[0] += t7dir[0]*tpair; + delta[1] += t7dir[1]*tpair; + delta[2] += t7dir[2]*tpair; + + } + + // theta8 torque + if (theta8) { + + tpair = -f2 * f4t1 * f4t2 * f4t3 * f4t4 * f4t7 * df4t8 * factor_lj; + MathExtra::cross3(bz,delr_hb_norm,t8dir); + + deltb[0] += t8dir[0]*tpair; + deltb[1] += t8dir[1]*tpair; + deltb[2] += t8dir[2]*tpair; + + } + + // increment torques + + torque[a][0] += delta[0]; + torque[a][1] += delta[1]; + torque[a][2] += delta[2]; + + if (newton_pair || b < nlocal) { + + torque[b][0] -= deltb[0]; + torque[b][1] -= deltb[1]; + torque[b][2] -= deltb[2]; + + } + + + } + } + } + } + } + } + }// end early rejection criteria + + } + } + + if (vflag_fdotr) virial_fdotr_compute(); +} + +/* ---------------------------------------------------------------------- + allocate all arrays +------------------------------------------------------------------------- */ + +void PairOxdnaXstk::allocate() +{ + allocated = 1; + int n = atom->ntypes; + + memory->create(setflag,n+1,n+1,"pair:setflag"); + for (int i = 1; i <= n; i++) + for (int j = i; j <= n; j++) + setflag[i][j] = 0; + + memory->create(cutsq,n+1,n+1,"pair:cutsq"); + + memory->create(k_xst,n+1,n+1,"pair:k_xst"); + memory->create(cut_xst_0,n+1,n+1,"pair:cut_xst_0"); + memory->create(cut_xst_c,n+1,n+1,"pair:cut_xst_c"); + memory->create(cut_xst_lo,n+1,n+1,"pair:cut_xst_lo"); + memory->create(cut_xst_hi,n+1,n+1,"pair:cut_xst_hi"); + memory->create(cut_xst_lc,n+1,n+1,"pair:cut_xst_lc"); + memory->create(cut_xst_hc,n+1,n+1,"pair:cut_xst_hc"); + memory->create(b_xst_lo,n+1,n+1,"pair:b_xst_lo"); + memory->create(b_xst_hi,n+1,n+1,"pair:b_xst_hi"); + memory->create(cutsq_xst_hc,n+1,n+1,"pair:cutsq_xst_hc"); + + memory->create(a_xst1,n+1,n+1,"pair:a_xst1"); + memory->create(theta_xst1_0,n+1,n+1,"pair:theta_xst1_0"); + memory->create(dtheta_xst1_ast,n+1,n+1,"pair:dtheta_xst1_ast"); + memory->create(b_xst1,n+1,n+1,"pair:b_xst1"); + memory->create(dtheta_xst1_c,n+1,n+1,"pair:dtheta_xst1_c"); + + memory->create(a_xst2,n+1,n+1,"pair:a_xst2"); + memory->create(theta_xst2_0,n+1,n+1,"pair:theta_xst2_0"); + memory->create(dtheta_xst2_ast,n+1,n+1,"pair:dtheta_xst2_ast"); + memory->create(b_xst2,n+1,n+1,"pair:b_xst2"); + memory->create(dtheta_xst2_c,n+1,n+1,"pair:dtheta_xst2_c"); + + memory->create(a_xst3,n+1,n+1,"pair:a_xst3"); + memory->create(theta_xst3_0,n+1,n+1,"pair:theta_xst3_0"); + memory->create(dtheta_xst3_ast,n+1,n+1,"pair:dtheta_xst3_ast"); + memory->create(b_xst3,n+1,n+1,"pair:b_xst3"); + memory->create(dtheta_xst3_c,n+1,n+1,"pair:dtheta_xst3_c"); + + memory->create(a_xst4,n+1,n+1,"pair:a_xst4"); + memory->create(theta_xst4_0,n+1,n+1,"pair:theta_xst4_0"); + memory->create(dtheta_xst4_ast,n+1,n+1,"pair:dtheta_xst4_ast"); + memory->create(b_xst4,n+1,n+1,"pair:b_xst4"); + memory->create(dtheta_xst4_c,n+1,n+1,"pair:dtheta_xst4_c"); + + memory->create(a_xst7,n+1,n+1,"pair:a_xst7"); + memory->create(theta_xst7_0,n+1,n+1,"pair:theta_xst7_0"); + memory->create(dtheta_xst7_ast,n+1,n+1,"pair:dtheta_xst7_ast"); + memory->create(b_xst7,n+1,n+1,"pair:b_xst7"); + memory->create(dtheta_xst7_c,n+1,n+1,"pair:dtheta_xst7_c"); + + memory->create(a_xst8,n+1,n+1,"pair:a_xst8"); + memory->create(theta_xst8_0,n+1,n+1,"pair:theta_xst8_0"); + memory->create(dtheta_xst8_ast,n+1,n+1,"pair:dtheta_xst8_ast"); + memory->create(b_xst8,n+1,n+1,"pair:b_xst8"); + memory->create(dtheta_xst8_c,n+1,n+1,"pair:dtheta_xst8_c"); + +} + +/* ---------------------------------------------------------------------- + global settings +------------------------------------------------------------------------- */ + +void PairOxdnaXstk::settings(int narg, char **arg) +{ + if (narg != 0) error->all(FLERR,"Illegal pair_style command"); + +} + +/* ---------------------------------------------------------------------- + set coeffs for one or more type pairs +------------------------------------------------------------------------- */ + +void PairOxdnaXstk::coeff(int narg, char **arg) +{ + int count; + + if (narg != 25) error->all(FLERR,"Incorrect args for pair coefficients in oxdna_xstk"); + if (!allocated) allocate(); + + int ilo,ihi,jlo,jhi; + force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi); + force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi); + + // cross-stacking interaction + count = 0; + + double k_xst_one, cut_xst_0_one, cut_xst_c_one, cut_xst_lo_one, cut_xst_hi_one; + double b_xst_lo_one, b_xst_hi_one, cut_xst_lc_one, cut_xst_hc_one; + + double a_xst1_one, theta_xst1_0_one, dtheta_xst1_ast_one; + double b_xst1_one, dtheta_xst1_c_one; + + double a_xst2_one, theta_xst2_0_one, dtheta_xst2_ast_one; + double b_xst2_one, dtheta_xst2_c_one; + + double a_xst3_one, theta_xst3_0_one, dtheta_xst3_ast_one; + double b_xst3_one, dtheta_xst3_c_one; + + double a_xst4_one, theta_xst4_0_one, dtheta_xst4_ast_one; + double b_xst4_one, dtheta_xst4_c_one; + + double a_xst7_one, theta_xst7_0_one, dtheta_xst7_ast_one; + double b_xst7_one, dtheta_xst7_c_one; + + double a_xst8_one, theta_xst8_0_one, dtheta_xst8_ast_one; + double b_xst8_one, dtheta_xst8_c_one; + + k_xst_one = force->numeric(FLERR,arg[2]); + cut_xst_0_one = force->numeric(FLERR,arg[3]); + cut_xst_c_one = force->numeric(FLERR,arg[4]); + cut_xst_lo_one = force->numeric(FLERR,arg[5]); + cut_xst_hi_one = force->numeric(FLERR,arg[6]); + + a_xst1_one = force->numeric(FLERR,arg[7]); + theta_xst1_0_one = force->numeric(FLERR,arg[8]); + dtheta_xst1_ast_one = force->numeric(FLERR,arg[9]); + + a_xst2_one = force->numeric(FLERR,arg[10]); + theta_xst2_0_one = force->numeric(FLERR,arg[11]); + dtheta_xst2_ast_one = force->numeric(FLERR,arg[12]); + + a_xst3_one = force->numeric(FLERR,arg[13]); + theta_xst3_0_one = force->numeric(FLERR,arg[14]); + dtheta_xst3_ast_one = force->numeric(FLERR,arg[15]); + + a_xst4_one = force->numeric(FLERR,arg[16]); + theta_xst4_0_one = force->numeric(FLERR,arg[17]); + dtheta_xst4_ast_one = force->numeric(FLERR,arg[18]); + + a_xst7_one = force->numeric(FLERR,arg[19]); + theta_xst7_0_one = force->numeric(FLERR,arg[20]); + dtheta_xst7_ast_one = force->numeric(FLERR,arg[21]); + + a_xst8_one = force->numeric(FLERR,arg[22]); + theta_xst8_0_one = force->numeric(FLERR,arg[23]); + dtheta_xst8_ast_one = force->numeric(FLERR,arg[24]); + + + b_xst_lo_one = 0.25 * (cut_xst_lo_one - cut_xst_0_one) * (cut_xst_lo_one - cut_xst_0_one)/ + (0.5 * (cut_xst_lo_one - cut_xst_0_one) * (cut_xst_lo_one - cut_xst_0_one) - + k_xst_one * 0.5 * (cut_xst_0_one -cut_xst_c_one) * (cut_xst_0_one - cut_xst_c_one)/k_xst_one); + + cut_xst_lc_one = cut_xst_lo_one - 0.5 * (cut_xst_lo_one - cut_xst_0_one)/b_xst_lo_one;; + + b_xst_hi_one = 0.25 * (cut_xst_hi_one - cut_xst_0_one) * (cut_xst_hi_one - cut_xst_0_one)/ + (0.5 * (cut_xst_hi_one - cut_xst_0_one) * (cut_xst_hi_one - cut_xst_0_one) - + k_xst_one * 0.5 * (cut_xst_0_one -cut_xst_c_one) * (cut_xst_0_one - cut_xst_c_one)/k_xst_one); + + cut_xst_hc_one = cut_xst_hi_one - 0.5* (cut_xst_hi_one - cut_xst_0_one)/b_xst_hi_one; + + + b_xst1_one = a_xst1_one*a_xst1_one*dtheta_xst1_ast_one*dtheta_xst1_ast_one/(1-a_xst1_one*dtheta_xst1_ast_one*dtheta_xst1_ast_one); + dtheta_xst1_c_one = 1/(a_xst1_one*dtheta_xst1_ast_one); + + b_xst2_one = a_xst2_one*a_xst2_one*dtheta_xst2_ast_one*dtheta_xst2_ast_one/(1-a_xst2_one*dtheta_xst2_ast_one*dtheta_xst2_ast_one); + dtheta_xst2_c_one = 1/(a_xst2_one*dtheta_xst2_ast_one); + + b_xst3_one = a_xst3_one*a_xst3_one*dtheta_xst3_ast_one*dtheta_xst3_ast_one/(1-a_xst3_one*dtheta_xst3_ast_one*dtheta_xst3_ast_one); + dtheta_xst3_c_one = 1/(a_xst3_one*dtheta_xst3_ast_one); + + b_xst4_one = a_xst4_one*a_xst4_one*dtheta_xst4_ast_one*dtheta_xst4_ast_one/(1-a_xst4_one*dtheta_xst4_ast_one*dtheta_xst4_ast_one); + dtheta_xst4_c_one = 1/(a_xst4_one*dtheta_xst4_ast_one); + + b_xst7_one = a_xst7_one*a_xst7_one*dtheta_xst7_ast_one*dtheta_xst7_ast_one/(1-a_xst7_one*dtheta_xst7_ast_one*dtheta_xst7_ast_one); + dtheta_xst7_c_one = 1/(a_xst7_one*dtheta_xst7_ast_one); + + b_xst8_one = a_xst8_one*a_xst8_one*dtheta_xst8_ast_one*dtheta_xst8_ast_one/(1-a_xst8_one*dtheta_xst8_ast_one*dtheta_xst8_ast_one); + dtheta_xst8_c_one = 1/(a_xst8_one*dtheta_xst8_ast_one); + + for (int i = ilo; i <= ihi; i++) { + for (int j = MAX(jlo,i); j <= jhi; j++) { + + k_xst[i][j] = k_xst_one; + cut_xst_0[i][j] = cut_xst_0_one; + cut_xst_c[i][j] = cut_xst_c_one; + cut_xst_lo[i][j] = cut_xst_lo_one; + cut_xst_hi[i][j] = cut_xst_hi_one; + cut_xst_lc[i][j] = cut_xst_lc_one; + cut_xst_hc[i][j] = cut_xst_hc_one; + b_xst_lo[i][j] = b_xst_lo_one; + b_xst_hi[i][j] = b_xst_hi_one; + + a_xst1[i][j] = a_xst1_one; + theta_xst1_0[i][j] = theta_xst1_0_one; + dtheta_xst1_ast[i][j] = dtheta_xst1_ast_one; + b_xst1[i][j] = b_xst1_one; + dtheta_xst1_c[i][j] = dtheta_xst1_c_one; + + a_xst2[i][j] = a_xst2_one; + theta_xst2_0[i][j] = theta_xst2_0_one; + dtheta_xst2_ast[i][j] = dtheta_xst2_ast_one; + b_xst2[i][j] = b_xst2_one; + dtheta_xst2_c[i][j] = dtheta_xst2_c_one; + + a_xst3[i][j] = a_xst3_one; + theta_xst3_0[i][j] = theta_xst3_0_one; + dtheta_xst3_ast[i][j] = dtheta_xst3_ast_one; + b_xst3[i][j] = b_xst3_one; + dtheta_xst3_c[i][j] = dtheta_xst3_c_one; + + a_xst4[i][j] = a_xst4_one; + theta_xst4_0[i][j] = theta_xst4_0_one; + dtheta_xst4_ast[i][j] = dtheta_xst4_ast_one; + b_xst4[i][j] = b_xst4_one; + dtheta_xst4_c[i][j] = dtheta_xst4_c_one; + + a_xst7[i][j] = a_xst7_one; + theta_xst7_0[i][j] = theta_xst7_0_one; + dtheta_xst7_ast[i][j] = dtheta_xst7_ast_one; + b_xst7[i][j] = b_xst7_one; + dtheta_xst7_c[i][j] = dtheta_xst7_c_one; + + a_xst8[i][j] = a_xst8_one; + theta_xst8_0[i][j] = theta_xst8_0_one; + dtheta_xst8_ast[i][j] = dtheta_xst8_ast_one; + b_xst8[i][j] = b_xst8_one; + dtheta_xst8_c[i][j] = dtheta_xst8_c_one; + + setflag[i][j] = 1; + count++; + } + } + + if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients in oxdna_xstk"); + +} + +/* ---------------------------------------------------------------------- + init specific to this pair style +------------------------------------------------------------------------- */ + +void PairOxdnaXstk::init_style() +{ + int irequest; + + // request regular neighbor lists + + irequest = neighbor->request(this,instance_me); + +} + +/* ---------------------------------------------------------------------- + neighbor callback to inform pair style of neighbor list to use regular +------------------------------------------------------------------------- */ + +void PairOxdnaXstk::init_list(int id, NeighList *ptr) +{ + if (id == 0) list = ptr; + if (id > 0) error->all(FLERR,"Respa not supported"); + +} + + +/* ---------------------------------------------------------------------- + init for one type pair i,j and corresponding j,i +------------------------------------------------------------------------- */ + +double PairOxdnaXstk::init_one(int i, int j) +{ + + if (setflag[i][j] == 0) { + error->all(FLERR,"Coefficient mixing not defined in oxDNA"); + } + if (offset_flag) { + error->all(FLERR,"Offset not supported in oxDNA"); + } + + k_xst[j][i] = k_xst[i][j]; + cut_xst_0[j][i] = cut_xst_0[i][j]; + cut_xst_c[j][i] = cut_xst_c[i][j]; + cut_xst_lo[j][i] = cut_xst_lo[i][j]; + cut_xst_hi[j][i] = cut_xst_hi[i][j]; + b_xst_lo[j][i] = b_xst_lo[i][j]; + b_xst_hi[j][i] = b_xst_hi[i][j]; + cut_xst_lc[j][i] = cut_xst_lc[i][j]; + cut_xst_hc[j][i] = cut_xst_hc[i][j]; + + a_xst1[j][i] = a_xst1[i][j]; + theta_xst1_0[j][i] = theta_xst1_0[i][j]; + dtheta_xst1_ast[j][i] = dtheta_xst1_ast[i][j]; + b_xst1[j][i] = b_xst1[i][j]; + dtheta_xst1_c[j][i] = dtheta_xst1_c[i][j]; + + a_xst2[j][i] = a_xst2[i][j]; + theta_xst2_0[j][i] = theta_xst2_0[i][j]; + dtheta_xst2_ast[j][i] = dtheta_xst2_ast[i][j]; + b_xst2[j][i] = b_xst2[i][j]; + dtheta_xst2_c[j][i] = dtheta_xst2_c[i][j]; + + a_xst3[j][i] = a_xst3[i][j]; + theta_xst3_0[j][i] = theta_xst3_0[i][j]; + dtheta_xst3_ast[j][i] = dtheta_xst3_ast[i][j]; + b_xst3[j][i] = b_xst3[i][j]; + dtheta_xst3_c[j][i] = dtheta_xst3_c[i][j]; + + a_xst4[j][i] = a_xst4[i][j]; + theta_xst4_0[j][i] = theta_xst4_0[i][j]; + dtheta_xst4_ast[j][i] = dtheta_xst4_ast[i][j]; + b_xst4[j][i] = b_xst4[i][j]; + dtheta_xst4_c[j][i] = dtheta_xst4_c[i][j]; + + a_xst7[j][i] = a_xst7[i][j]; + theta_xst7_0[j][i] = theta_xst7_0[i][j]; + dtheta_xst7_ast[j][i] = dtheta_xst7_ast[i][j]; + b_xst7[j][i] = b_xst7[i][j]; + dtheta_xst7_c[j][i] = dtheta_xst7_c[i][j]; + + a_xst8[j][i] = a_xst8[i][j]; + theta_xst8_0[j][i] = theta_xst8_0[i][j]; + dtheta_xst8_ast[j][i] = dtheta_xst8_ast[i][j]; + b_xst8[j][i] = b_xst8[i][j]; + dtheta_xst8_c[j][i] = dtheta_xst8_c[i][j]; + + cutsq_xst_hc[i][j] = cut_xst_hc[i][j]*cut_xst_hc[i][j]; + cutsq_xst_hc[j][i] = cutsq_xst_hc[i][j]; + + // set the master list distance cutoff + return cut_xst_hc[i][j]; + +} + +/* ---------------------------------------------------------------------- + proc 0 writes to restart file +------------------------------------------------------------------------- */ + +void PairOxdnaXstk::write_restart(FILE *fp) +{ + write_restart_settings(fp); + + int i,j; + for (i = 1; i <= atom->ntypes; i++) + for (j = i; j <= atom->ntypes; j++) { + fwrite(&setflag[i][j],sizeof(int),1,fp); + if (setflag[i][j]) { + + fwrite(&k_xst[i][j],sizeof(double),1,fp); + fwrite(&cut_xst_0[i][j],sizeof(double),1,fp); + fwrite(&cut_xst_c[i][j],sizeof(double),1,fp); + fwrite(&cut_xst_lo[i][j],sizeof(double),1,fp); + fwrite(&cut_xst_hi[i][j],sizeof(double),1,fp); + fwrite(&cut_xst_lc[i][j],sizeof(double),1,fp); + fwrite(&cut_xst_hc[i][j],sizeof(double),1,fp); + fwrite(&b_xst_lo[i][j],sizeof(double),1,fp); + fwrite(&b_xst_hi[i][j],sizeof(double),1,fp); + + fwrite(&a_xst1[i][j],sizeof(double),1,fp); + fwrite(&theta_xst1_0[i][j],sizeof(double),1,fp); + fwrite(&dtheta_xst1_ast[i][j],sizeof(double),1,fp); + fwrite(&b_xst1[i][j],sizeof(double),1,fp); + fwrite(&dtheta_xst1_c[i][j],sizeof(double),1,fp); + + fwrite(&a_xst2[i][j],sizeof(double),1,fp); + fwrite(&theta_xst2_0[i][j],sizeof(double),1,fp); + fwrite(&dtheta_xst2_ast[i][j],sizeof(double),1,fp); + fwrite(&b_xst2[i][j],sizeof(double),1,fp); + fwrite(&dtheta_xst2_c[i][j],sizeof(double),1,fp); + + fwrite(&a_xst3[i][j],sizeof(double),1,fp); + fwrite(&theta_xst3_0[i][j],sizeof(double),1,fp); + fwrite(&dtheta_xst3_ast[i][j],sizeof(double),1,fp); + fwrite(&b_xst3[i][j],sizeof(double),1,fp); + fwrite(&dtheta_xst3_c[i][j],sizeof(double),1,fp); + + fwrite(&a_xst4[i][j],sizeof(double),1,fp); + fwrite(&theta_xst4_0[i][j],sizeof(double),1,fp); + fwrite(&dtheta_xst4_ast[i][j],sizeof(double),1,fp); + fwrite(&b_xst4[i][j],sizeof(double),1,fp); + fwrite(&dtheta_xst4_c[i][j],sizeof(double),1,fp); + + fwrite(&a_xst7[i][j],sizeof(double),1,fp); + fwrite(&theta_xst7_0[i][j],sizeof(double),1,fp); + fwrite(&dtheta_xst7_ast[i][j],sizeof(double),1,fp); + fwrite(&b_xst7[i][j],sizeof(double),1,fp); + fwrite(&dtheta_xst7_c[i][j],sizeof(double),1,fp); + + fwrite(&a_xst8[i][j],sizeof(double),1,fp); + fwrite(&theta_xst8_0[i][j],sizeof(double),1,fp); + fwrite(&dtheta_xst8_ast[i][j],sizeof(double),1,fp); + fwrite(&b_xst8[i][j],sizeof(double),1,fp); + fwrite(&dtheta_xst8_c[i][j],sizeof(double),1,fp); + + } + } +} + +/* ---------------------------------------------------------------------- + proc 0 reads from restart file, bcasts +------------------------------------------------------------------------- */ + +void PairOxdnaXstk::read_restart(FILE *fp) +{ + read_restart_settings(fp); + allocate(); + + int i,j; + int me = comm->me; + for (i = 1; i <= atom->ntypes; i++) + for (j = i; j <= atom->ntypes; j++) { + if (me == 0) fread(&setflag[i][j],sizeof(int),1,fp); + MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world); + if (setflag[i][j]) { + if (me == 0) { + + fread(&k_xst[i][j],sizeof(double),1,fp); + fread(&cut_xst_0[i][j],sizeof(double),1,fp); + fread(&cut_xst_c[i][j],sizeof(double),1,fp); + fread(&cut_xst_lo[i][j],sizeof(double),1,fp); + fread(&cut_xst_hi[i][j],sizeof(double),1,fp); + fread(&cut_xst_lc[i][j],sizeof(double),1,fp); + fread(&cut_xst_hc[i][j],sizeof(double),1,fp); + fread(&b_xst_lo[i][j],sizeof(double),1,fp); + fread(&b_xst_hi[i][j],sizeof(double),1,fp); + + fread(&a_xst1[i][j],sizeof(double),1,fp); + fread(&theta_xst1_0[i][j],sizeof(double),1,fp); + fread(&dtheta_xst1_ast[i][j],sizeof(double),1,fp); + fread(&b_xst1[i][j],sizeof(double),1,fp); + fread(&dtheta_xst1_c[i][j],sizeof(double),1,fp); + + fread(&a_xst2[i][j],sizeof(double),1,fp); + fread(&theta_xst2_0[i][j],sizeof(double),1,fp); + fread(&dtheta_xst2_ast[i][j],sizeof(double),1,fp); + fread(&b_xst2[i][j],sizeof(double),1,fp); + fread(&dtheta_xst2_c[i][j],sizeof(double),1,fp); + + fread(&a_xst3[i][j],sizeof(double),1,fp); + fread(&theta_xst3_0[i][j],sizeof(double),1,fp); + fread(&dtheta_xst3_ast[i][j],sizeof(double),1,fp); + fread(&b_xst3[i][j],sizeof(double),1,fp); + fread(&dtheta_xst3_c[i][j],sizeof(double),1,fp); + + fread(&a_xst4[i][j],sizeof(double),1,fp); + fread(&theta_xst4_0[i][j],sizeof(double),1,fp); + fread(&dtheta_xst4_ast[i][j],sizeof(double),1,fp); + fread(&b_xst4[i][j],sizeof(double),1,fp); + fread(&dtheta_xst4_c[i][j],sizeof(double),1,fp); + + fread(&a_xst7[i][j],sizeof(double),1,fp); + fread(&theta_xst7_0[i][j],sizeof(double),1,fp); + fread(&dtheta_xst7_ast[i][j],sizeof(double),1,fp); + fread(&b_xst7[i][j],sizeof(double),1,fp); + fread(&dtheta_xst7_c[i][j],sizeof(double),1,fp); + + fread(&a_xst8[i][j],sizeof(double),1,fp); + fread(&theta_xst8_0[i][j],sizeof(double),1,fp); + fread(&dtheta_xst8_ast[i][j],sizeof(double),1,fp); + fread(&b_xst8[i][j],sizeof(double),1,fp); + fread(&dtheta_xst8_c[i][j],sizeof(double),1,fp); + + } + + MPI_Bcast(&k_xst[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&cut_xst_0[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&cut_xst_c[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&cut_xst_lo[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&cut_xst_hi[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&cut_xst_lc[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&cut_xst_hc[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&b_xst_lo[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&b_xst_hi[i][j],1,MPI_DOUBLE,0,world); + + MPI_Bcast(&a_xst1[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&theta_xst1_0[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&dtheta_xst1_ast[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&b_xst1[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&dtheta_xst1_c[i][j],1,MPI_DOUBLE,0,world); + + MPI_Bcast(&a_xst2[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&theta_xst2_0[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&dtheta_xst2_ast[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&b_xst2[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&dtheta_xst2_c[i][j],1,MPI_DOUBLE,0,world); + + MPI_Bcast(&a_xst3[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&theta_xst3_0[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&dtheta_xst3_ast[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&b_xst3[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&dtheta_xst3_c[i][j],1,MPI_DOUBLE,0,world); + + MPI_Bcast(&a_xst4[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&theta_xst4_0[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&dtheta_xst4_ast[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&b_xst4[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&dtheta_xst4_c[i][j],1,MPI_DOUBLE,0,world); + + MPI_Bcast(&a_xst7[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&theta_xst7_0[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&dtheta_xst7_ast[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&b_xst7[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&dtheta_xst7_c[i][j],1,MPI_DOUBLE,0,world); + + MPI_Bcast(&a_xst8[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&theta_xst8_0[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&dtheta_xst8_ast[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&b_xst8[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&dtheta_xst8_c[i][j],1,MPI_DOUBLE,0,world); + + } + } +} + +/* ---------------------------------------------------------------------- + proc 0 writes to restart file +------------------------------------------------------------------------- */ + +void PairOxdnaXstk::write_restart_settings(FILE *fp) +{ + fwrite(&offset_flag,sizeof(int),1,fp); + fwrite(&mix_flag,sizeof(int),1,fp); + fwrite(&tail_flag,sizeof(int),1,fp); +} + +/* ---------------------------------------------------------------------- + proc 0 reads from restart file, bcasts +------------------------------------------------------------------------- */ + +void PairOxdnaXstk::read_restart_settings(FILE *fp) +{ + int me = comm->me; + if (me == 0) { + fread(&offset_flag,sizeof(int),1,fp); + fread(&mix_flag,sizeof(int),1,fp); + fread(&tail_flag,sizeof(int),1,fp); + } + MPI_Bcast(&offset_flag,1,MPI_INT,0,world); + MPI_Bcast(&mix_flag,1,MPI_INT,0,world); + MPI_Bcast(&tail_flag,1,MPI_INT,0,world); +} + +/* ---------------------------------------------------------------------- + proc 0 writes to data file +------------------------------------------------------------------------- */ + +void PairOxdnaXstk::write_data(FILE *fp) +{ + for (int i = 1; i <= atom->ntypes; i++) + fprintf(fp,"%d\ + %g %g %g %g %g\ + %g %g %g %g\ + %g %g %g %g %g\ + %g %g %g %g %g\ + %g %g %g %g %g\ + %g %g %g %g %g\ + %g %g %g %g %g\ + %g %g %g %g %g\ + \n",i, + k_xst[i][i],cut_xst_0[i][i],cut_xst_c[i][i],cut_xst_lo[i][i],cut_xst_hi[i][i], + cut_xst_lc[i][i],cut_xst_hc[i][i],b_xst_lo[i][i],b_xst_hi[i][i], + a_xst1[i][i],theta_xst1_0[i][i],dtheta_xst1_ast[i][i],b_xst1[i][i],dtheta_xst1_c[i][i], + a_xst2[i][i],theta_xst2_0[i][i],dtheta_xst2_ast[i][i],b_xst2[i][i],dtheta_xst2_c[i][i], + a_xst3[i][i],theta_xst3_0[i][i],dtheta_xst3_ast[i][i],b_xst3[i][i],dtheta_xst3_c[i][i], + a_xst4[i][i],theta_xst4_0[i][i],dtheta_xst4_ast[i][i],b_xst4[i][i],dtheta_xst4_c[i][i], + a_xst7[i][i],theta_xst7_0[i][i],dtheta_xst7_ast[i][i],b_xst7[i][i],dtheta_xst7_c[i][i], + a_xst8[i][i],theta_xst8_0[i][i],dtheta_xst8_ast[i][i],b_xst8[i][i],dtheta_xst8_c[i][i]); + +} + +/* ---------------------------------------------------------------------- + proc 0 writes all pairs to data file +------------------------------------------------------------------------- */ + +void PairOxdnaXstk::write_data_all(FILE *fp) +{ + for (int i = 1; i <= atom->ntypes; i++) + for (int j = i; j <= atom->ntypes; j++) + fprintf(fp,"%d %d\ + %g %g %g %g %g\ + %g %g %g %g\ + %g %g %g %g %g\ + %g %g %g %g %g\ + %g %g %g %g %g\ + %g %g %g %g %g\ + %g %g %g %g %g\ + %g %g %g %g %g\ + \n",i,j, + k_xst[i][j],cut_xst_0[i][j],cut_xst_c[i][j],cut_xst_lo[i][j],cut_xst_hi[i][j], + cut_xst_lc[i][j],cut_xst_hc[i][j],b_xst_lo[i][j],b_xst_hi[i][j], + a_xst1[i][j],theta_xst1_0[i][j],dtheta_xst1_ast[i][j],b_xst1[i][j],dtheta_xst1_c[i][j], + a_xst2[i][j],theta_xst2_0[i][j],dtheta_xst2_ast[i][j],b_xst2[i][j],dtheta_xst2_c[i][j], + a_xst3[i][j],theta_xst3_0[i][j],dtheta_xst3_ast[i][j],b_xst3[i][j],dtheta_xst3_c[i][j], + a_xst4[i][j],theta_xst4_0[i][j],dtheta_xst4_ast[i][j],b_xst4[i][j],dtheta_xst4_c[i][j], + a_xst7[i][j],theta_xst7_0[i][j],dtheta_xst7_ast[i][j],b_xst7[i][j],dtheta_xst7_c[i][j], + a_xst8[i][j],theta_xst8_0[i][j],dtheta_xst8_ast[i][j],b_xst8[i][j],dtheta_xst8_c[i][j]); + +} + +/* ---------------------------------------------------------------------- */ + +void *PairOxdnaXstk::extract(const char *str, int &dim) +{ + dim = 2; + + if (strcmp(str,"k_xst") == 0) return (void *) k_xst; + if (strcmp(str,"cut_xst_0") == 0) return (void *) cut_xst_0; + if (strcmp(str,"cut_xst_c") == 0) return (void *) cut_xst_c; + if (strcmp(str,"cut_xst_lo") == 0) return (void *) cut_xst_lo; + if (strcmp(str,"cut_xst_hi") == 0) return (void *) cut_xst_hi; + if (strcmp(str,"cut_xst_lc") == 0) return (void *) cut_xst_lc; + if (strcmp(str,"cut_xst_hc") == 0) return (void *) cut_xst_hc; + if (strcmp(str,"b_xst_lo") == 0) return (void *) b_xst_lo; + if (strcmp(str,"b_xst_hi") == 0) return (void *) b_xst_hi; + + if (strcmp(str,"a_xst1") == 0) return (void *) a_xst1; + if (strcmp(str,"theta_xst1_0") == 0) return (void *) theta_xst1_0; + if (strcmp(str,"dtheta_xst1_ast") == 0) return (void *) dtheta_xst1_ast; + if (strcmp(str,"b_xst1") == 0) return (void *) b_xst1; + if (strcmp(str,"dtheta_xst1_c") == 0) return (void *) dtheta_xst1_c; + + if (strcmp(str,"a_xst2") == 0) return (void *) a_xst2; + if (strcmp(str,"theta_xst2_0") == 0) return (void *) theta_xst2_0; + if (strcmp(str,"dtheta_xst2_ast") == 0) return (void *) dtheta_xst2_ast; + if (strcmp(str,"b_xst2") == 0) return (void *) b_xst2; + if (strcmp(str,"dtheta_xst2_c") == 0) return (void *) dtheta_xst2_c; + + if (strcmp(str,"a_xst3") == 0) return (void *) a_xst3; + if (strcmp(str,"theta_xst3_0") == 0) return (void *) theta_xst3_0; + if (strcmp(str,"dtheta_xst3_ast") == 0) return (void *) dtheta_xst3_ast; + if (strcmp(str,"b_xst3") == 0) return (void *) b_xst3; + if (strcmp(str,"dtheta_xst3_c") == 0) return (void *) dtheta_xst3_c; + + if (strcmp(str,"a_xst4") == 0) return (void *) a_xst4; + if (strcmp(str,"theta_xst4_0") == 0) return (void *) theta_xst4_0; + if (strcmp(str,"dtheta_xst4_ast") == 0) return (void *) dtheta_xst4_ast; + if (strcmp(str,"b_xst4") == 0) return (void *) b_xst4; + if (strcmp(str,"dtheta_xst4_c") == 0) return (void *) dtheta_xst4_c; + + if (strcmp(str,"a_xst7") == 0) return (void *) a_xst7; + if (strcmp(str,"theta_xst7_0") == 0) return (void *) theta_xst7_0; + if (strcmp(str,"dtheta_xst7_ast") == 0) return (void *) dtheta_xst7_ast; + if (strcmp(str,"b_xst7") == 0) return (void *) b_xst7; + if (strcmp(str,"dtheta_xst7_c") == 0) return (void *) dtheta_xst7_c; + + if (strcmp(str,"a_xst8") == 0) return (void *) a_xst8; + if (strcmp(str,"theta_xst8_0") == 0) return (void *) theta_xst8_0; + if (strcmp(str,"dtheta_xst8_ast") == 0) return (void *) dtheta_xst8_ast; + if (strcmp(str,"b_xst8") == 0) return (void *) b_xst8; + if (strcmp(str,"dtheta_xst8_c") == 0) return (void *) dtheta_xst8_c; + + return NULL; +} diff --git a/src/USER-CGDNA/pair_oxdna_xstk.h b/src/USER-CGDNA/pair_oxdna_xstk.h new file mode 100644 index 0000000000..4de02a062c --- /dev/null +++ b/src/USER-CGDNA/pair_oxdna_xstk.h @@ -0,0 +1,92 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ +/* ---------------------------------------------------------------------- + Contributing author: Oliver Henrich (EPCC, University of Edinburgh) +------------------------------------------------------------------------- */ + +#ifdef PAIR_CLASS + +PairStyle(oxdna_xstk,PairOxdnaXstk) + +#else + +#ifndef LMP_PAIR_OXDNA_XSTK_H +#define LMP_PAIR_OXDNA_XSTK_H + +#include "pair.h" + +namespace LAMMPS_NS { + +class PairOxdnaXstk : public Pair { + public: + PairOxdnaXstk(class LAMMPS *); + virtual ~PairOxdnaXstk(); + virtual void compute(int, int); + void settings(int, char **); + void coeff(int, char **); + void init_style(); + void init_list(int, class NeighList *); + double init_one(int, int); + void write_restart(FILE *); + void read_restart(FILE *); + void write_restart_settings(FILE *); + void read_restart_settings(FILE *); + void write_data(FILE *); + void write_data_all(FILE *); + void *extract(const char *, int &); + + protected: + // cross-stacking interaction + double **k_xst, **cut_xst_0, **cut_xst_c, **cut_xst_lo, **cut_xst_hi; + double **cut_xst_lc, **cut_xst_hc, **b_xst_lo, **b_xst_hi; + double **cutsq_xst_hc; + + double **a_xst1, **theta_xst1_0, **dtheta_xst1_ast; + double **b_xst1, **dtheta_xst1_c; + + double **a_xst2, **theta_xst2_0, **dtheta_xst2_ast; + double **b_xst2, **dtheta_xst2_c; + + double **a_xst3, **theta_xst3_0, **dtheta_xst3_ast; + double **b_xst3, **dtheta_xst3_c; + + double **a_xst4, **theta_xst4_0, **dtheta_xst4_ast; + double **b_xst4, **dtheta_xst4_c; + + double **a_xst7, **theta_xst7_0, **dtheta_xst7_ast; + double **b_xst7, **dtheta_xst7_c; + + double **a_xst8, **theta_xst8_0, **dtheta_xst8_ast; + double **b_xst8, **dtheta_xst8_c; + + virtual void allocate(); +}; + +} + +#endif +#endif + +/* ERROR/WARNING messages: + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Incorrect args for pair coefficients + +Self-explanatory. Check the input script or data file. + +*/