diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index bde36aa896..0f99cc6274 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -37,7 +37,7 @@ include(PreventInSourceBuilds) if(NOT CMAKE_BUILD_TYPE AND NOT CMAKE_CXX_FLAGS) #release comes with -O3 by default - set(CMAKE_BUILD_TYPE Release CACHE STRING "Choose the type of build, options are: None Debug Release RelWithDebInfo MinSizeRel." FORCE) + set(CMAKE_BUILD_TYPE RelWithDebInfo CACHE STRING "Choose the type of build, options are: None Debug Release RelWithDebInfo MinSizeRel." FORCE) endif(NOT CMAKE_BUILD_TYPE AND NOT CMAKE_CXX_FLAGS) string(TOUPPER "${CMAKE_BUILD_TYPE}" BTYPE) @@ -673,5 +673,10 @@ if(PKG_KOKKOS) message(STATUS "Kokkos Arch: ${KOKKOS_ARCH}") endif() if(PKG_KSPACE) - message(STATUS "Using ${FFT} as FFT") + message(STATUS "Using ${FFT} as primary FFT library") + if(FFT_SINGLE) + message(STATUS "Using single precision FFTs") + else() + message(STATUS "Using double precision FFTs") + endif() endif() diff --git a/cmake/Modules/Packages/KSPACE.cmake b/cmake/Modules/Packages/KSPACE.cmake index 6938a93a36..63c42baf2d 100644 --- a/cmake/Modules/Packages/KSPACE.cmake +++ b/cmake/Modules/Packages/KSPACE.cmake @@ -1,5 +1,5 @@ if(PKG_KSPACE) - option(FFT_SINGLE "Use single precision FFT instead of double" OFF) + option(FFT_SINGLE "Use single precision FFTs instead of double precision FFTs" OFF) set(FFTW "FFTW3") if(FFT_SINGLE) set(FFTW "FFTW3F") @@ -7,26 +7,30 @@ if(PKG_KSPACE) endif() find_package(${FFTW} QUIET) if(${FFTW}_FOUND) - set(FFT "${FFTW}" CACHE STRING "FFT library for KSPACE package") + set(FFT "FFTW3" CACHE STRING "FFT library for KSPACE package") else() set(FFT "KISS" CACHE STRING "FFT library for KSPACE package") endif() - set(FFT_VALUES KISS ${FFTW} MKL) + set(FFT_VALUES KISS FFTW3 MKL) set_property(CACHE FFT PROPERTY STRINGS ${FFT_VALUES}) validate_option(FFT FFT_VALUES) string(TOUPPER ${FFT} FFT) - if(NOT FFT STREQUAL "KISS") - find_package(${FFT} REQUIRED) - if(NOT FFT STREQUAL "FFTW3F") - add_definitions(-DFFT_FFTW) - else() - add_definitions(-DFFT_${FFT}) - endif() - include_directories(${${FFT}_INCLUDE_DIRS}) - list(APPEND LAMMPS_LINK_LIBS ${${FFT}_LIBRARIES}) + + if(FFT STREQUAL "FFTW3") + find_package(${FFTW} REQUIRED) + add_definitions(-DFFT_FFTW3) + include_directories(${${FFTW}_INCLUDE_DIRS}) + list(APPEND LAMMPS_LINK_LIBS ${${FFTW}_LIBRARIES}) + elseif(FFT STREQUAL "MKL") + find_package(MKL REQUIRED) + add_definitions(-DFFT_MKL) + include_directories(${MKL_INCLUDE_DIRS}) + list(APPEND LAMMPS_LINK_LIBS ${MKL_LIBRARIES}) else() + # last option is KISSFFT add_definitions(-DFFT_KISS) endif() + set(FFT_PACK "array" CACHE STRING "Optimization for FFT") set(FFT_PACK_VALUES array pointer memcpy) set_property(CACHE FFT_PACK PROPERTY STRINGS ${FFT_PACK_VALUES}) diff --git a/doc/lammps.1 b/doc/lammps.1 index 7ba31bfd06..4685ad22a3 100644 --- a/doc/lammps.1 +++ b/doc/lammps.1 @@ -1,4 +1,4 @@ -.TH LAMMPS "18 June 2019" "2019-06-18" +.TH LAMMPS "19 July 2019" "2019-07-19" .SH NAME .B LAMMPS \- Molecular Dynamics Simulator. diff --git a/doc/src/Errors_messages.txt b/doc/src/Errors_messages.txt index 7de7b6213b..8cc8c5102b 100644 --- a/doc/src/Errors_messages.txt +++ b/doc/src/Errors_messages.txt @@ -5900,6 +5900,11 @@ The element names in the ADP file do not match those requested. :dd The element names in the EAM file do not match those requested. :dd +{Incorrect format of ... section in data file} :dt + +Number or type of values per line in the given section of the data file +is not consistent with the requirements for this section. :dd + {Incorrect format in COMB potential file} :dt Incorrect number of words per line in the potential file. :dd diff --git a/doc/src/Manual.txt b/doc/src/Manual.txt index ba6ab8aac7..80d72aac57 100644 --- a/doc/src/Manual.txt +++ b/doc/src/Manual.txt @@ -1,7 +1,7 @@ LAMMPS Users Manual - + @@ -21,7 +21,7 @@ :line LAMMPS Documentation :c,h1 -18 Jun 2019 version :c,h2 +19 Jul 2019 version :c,h2 "What is a LAMMPS version?"_Manual_version.html diff --git a/doc/src/PDF/USER-CGDNA.pdf b/doc/src/PDF/USER-CGDNA.pdf index 7fcf366015..2577875f68 100644 Binary files a/doc/src/PDF/USER-CGDNA.pdf and b/doc/src/PDF/USER-CGDNA.pdf differ diff --git a/doc/src/compute.txt b/doc/src/compute.txt index 87dbee57d6..53ed373aa5 100644 --- a/doc/src/compute.txt +++ b/doc/src/compute.txt @@ -171,42 +171,40 @@ The individual style names on the "Commands compute"_Commands_compute.html doc page are followed by one or more of (g,i,k,o,t) to indicate which accelerated styles exist. -"ackland/atom"_compute_ackland_atom.html - +"ackland/atom"_compute_ackland_atom.html - determines the local lattice structure based on the Ackland formulation "adf"_compute_adf.html - angular distribution function of triples of atoms "aggregate/atom"_compute_cluster_atom.html - aggregate ID for each atom -"angle"_compute_angle.html - -"angle/local"_compute_angle_local.html - -"angle/local"_compute_bond_local.html - theta and energy of each angle +"angle"_compute_angle.html - energy of each angle sub-style +"angle/local"_compute_angle_local.html - theta and energy of each angle "angmom/chunk"_compute_angmom_chunk.html - angular momentum for each chunk -"basal/atom"_compute_basal_atom.html - +"basal/atom"_compute_basal_atom.html - calculates the hexagonal close-packed ā€œcā€ lattice vector of each atom "body/local"_compute_body_local.html - attributes of body sub-particles -"bond"_compute_bond.html - values computed by a bond style +"bond"_compute_bond.html - energy of each bond sub-style "bond/local"_compute_bond_local.html - distance and energy of each bond "centro/atom"_compute_centro_atom.html - centro-symmetry parameter for each atom "chunk/atom"_compute_chunk_atom.html - assign chunk IDs to each atom "chunk/spread/atom"_compute_chunk_spread_atom.html - spreads chunk values to each atom in chunk "cluster/atom"_compute_cluster_atom.html - cluster ID for each atom "cna/atom"_compute_cna_atom.html - common neighbor analysis (CNA) for each atom -"cnp/atom"_compute_cnp_atom.html - +"cnp/atom"_compute_cnp_atom.html - common neighborhood parameter (CNP) for each atom "com"_compute_com.html - center-of-mass of group of atoms "com/chunk"_compute_com_chunk.html - center-of-mass for each chunk "contact/atom"_compute_contact_atom.html - contact count for each spherical particle "coord/atom"_compute_coord_atom.html - coordination number for each atom "damage/atom"_compute_damage_atom.html - Peridynamic damage for each atom -"dihedral"_compute_dihedral.html - +"dihedral"_compute_dihedral.html - energy of each dihedral sub-style "dihedral/local"_compute_dihedral_local.html - angle of each dihedral "dilatation/atom"_compute_dilatation_atom.html - Peridynamic dilatation for each atom -"dipole/chunk"_compute_dipole_chunk.html - +"dipole/chunk"_compute_dipole_chunk.html - dipole vector and total dipole for each chunk "displace/atom"_compute_displace_atom.html - displacement of each atom "dpd"_compute_dpd.html - "dpd/atom"_compute_dpd_atom.html - -"edpd/temp/atom"_compute_edpd_temp_atom.html - -"entropy/atom"_compute_entropy_atom.html - +"edpd/temp/atom"_compute_edpd_temp_atom.html - per-atom temperature for each eDPD particle in a group +"entropy/atom"_compute_entropy_atom.html - pair entropy fingerprint of each atom "erotate/asphere"_compute_erotate_asphere.html - rotational energy of aspherical particles "erotate/rigid"_compute_erotate_rigid.html - rotational energy of rigid bodies "erotate/sphere"_compute_erotate_sphere.html - rotational energy of spherical particles -"erotate/sphere/atom"_compute_erotate_sphere.html - rotational energy for each spherical particle -"erotate/sphere/atom"_compute_erotate_sphere_atom.html - +"erotate/sphere/atom"_compute_erotate_sphere_atom.html - rotational energy for each spherical particle "event/displace"_compute_event_displace.html - detect event on atom displacement "fep"_compute_fep.html - "force/tally"_compute_tally.html - @@ -218,17 +216,17 @@ compute"_Commands_compute.html doc page are followed by one or more of "heat/flux"_compute_heat_flux.html - heat flux through a group of atoms "heat/flux/tally"_compute_tally.html - "hexorder/atom"_compute_hexorder_atom.html - bond orientational order parameter q6 -"improper"_compute_improper.html - +"improper"_compute_improper.html - energy of each improper sub-style "improper/local"_compute_improper_local.html - angle of each improper "inertia/chunk"_compute_inertia_chunk.html - inertia tensor for each chunk "ke"_compute_ke.html - translational kinetic energy "ke/atom"_compute_ke_atom.html - kinetic energy for each atom -"ke/atom/eff"_compute_ke_atom_eff.html - -"ke/eff"_compute_ke_eff.html - +"ke/atom/eff"_compute_ke_atom_eff.html - per-atom translational and radial kinetic energy in the electron force field model +"ke/eff"_compute_ke_eff.html - kinetic energy of a group of nuclei and electrons in the electron force field model "ke/rigid"_compute_ke_rigid.html - translational kinetic energy of rigid bodies -"meso/e/atom"_compute_meso_e_atom.html - -"meso/rho/atom"_compute_meso_rho_atom.html - -"meso/t/atom"_compute_meso_t_atom.html - +"meso/e/atom"_compute_meso_e_atom.html - per-atom internal energy of Smooth-Particle Hydrodynamics atoms +"meso/rho/atom"_compute_meso_rho_atom.html - per-atom mesoscopic density of Smooth-Particle Hydrodynamics atoms +"meso/t/atom"_compute_meso_t_atom.html - per-atom internal temperature of Smooth-Particle Hydrodynamics atoms "msd"_compute_msd.html - mean-squared displacement of group of atoms "msd/chunk"_compute_msd_chunk.html - mean-squared displacement for each chunk "msd/nongauss"_compute_msd_nongauss.html - MSD and non-Gaussian parameter of group of atoms @@ -242,73 +240,72 @@ compute"_Commands_compute.html doc page are followed by one or more of "pe/tally"_compute_tally.html - "plasticity/atom"_compute_plasticity_atom.html - Peridynamic plasticity for each atom "pressure"_compute_pressure.html - total pressure and pressure tensor -"pressure/cylinder"_compute_pressure_cylinder.html - -"pressure/uef"_compute_pressure_uef.html - +"pressure/cylinder"_compute_pressure_cylinder.html - pressure tensor in cylindrical coordinates +"pressure/uef"_compute_pressure_uef.html - pressure tensor in the reference frame of an applied flow field "property/atom"_compute_property_atom.html - convert atom attributes to per-atom vectors/arrays "property/chunk"_compute_property_chunk.html - extract various per-chunk attributes "property/local"_compute_property_local.html - convert local attributes to localvectors/arrays -"ptm/atom"_compute_ptm_atom.html - +"ptm/atom"_compute_ptm_atom.html - determines the local lattice structure based on the Polyhedral Template Matching method "rdf"_compute_rdf.html - radial distribution function g(r) histogram of group of atoms "reduce"_compute_reduce.html - combine per-atom quantities into a single global value "reduce/chunk"_compute_reduce_chunk.html - reduce per-atom quantities within each chunk "reduce/region"_compute_reduce.html - same as compute reduce, within a region "rigid/local"_compute_rigid_local.html - extract rigid body attributes -"saed"_compute_saed.html - +"saed"_compute_saed.html - electron diffraction intensity on a mesh of reciprocal lattice nodes "slice"_compute_slice.html - extract values from global vector or array "smd/contact/radius"_compute_smd_contact_radius.html - -"smd/damage"_compute_smd_damage.html - +"smd/damage"_compute_smd_damage.html - damage status of SPH particles in Smooth Mach Dynamics "smd/hourglass/error"_compute_smd_hourglass_error.html - -"smd/internal/energy"_compute_smd_internal_energy.html - -"smd/plastic/strain"_compute_smd_plastic_strain.html - -"smd/plastic/strain/rate"_compute_smd_plastic_strain_rate.html - -"smd/rho"_compute_smd_rho.html - -"smd/tlsph/defgrad"_compute_smd_tlsph_defgrad.html - -"smd/tlsph/dt"_compute_smd_tlsph_dt.html - +"smd/internal/energy"_compute_smd_internal_energy.html - per-particle enthalpy in Smooth Mach Dynamics +"smd/plastic/strain"_compute_smd_plastic_strain.html - equivalent plastic strain per particle in Smooth Mach Dynamics +"smd/plastic/strain/rate"_compute_smd_plastic_strain_rate.html - time rate of the equivalent plastic strain in Smooth Mach Dynamics +"smd/rho"_compute_smd_rho.html - per-particle mass density in Smooth Mach Dynamics +"smd/tlsph/defgrad"_compute_smd_tlsph_defgrad.html - deformation gradient in Smooth Mach Dynamics +"smd/tlsph/dt"_compute_smd_tlsph_dt.html - CFL-stable time increment per particle in Smooth Mach Dynamics "smd/tlsph/num/neighs"_compute_smd_tlsph_num_neighs.html - "smd/tlsph/shape"_compute_smd_tlsph_shape.html - "smd/tlsph/strain"_compute_smd_tlsph_strain.html - "smd/tlsph/strain/rate"_compute_smd_tlsph_strain_rate.html - -"smd/tlsph/stress"_compute_smd_tlsph_stress.html - -"smd/triangle/vertices"_compute_smd_triangle_vertices.html - +"smd/tlsph/stress"_compute_smd_tlsph_stress.html - per-particle Cauchy stress tensor for SPH particles "smd/triangle/vertices"_compute_smd_triangle_vertices.html - "smd/ulsph/num/neighs"_compute_smd_ulsph_num_neighs.html - "smd/ulsph/strain"_compute_smd_ulsph_strain.html - "smd/ulsph/strain/rate"_compute_smd_ulsph_strain_rate.html - -"smd/ulsph/stress"_compute_smd_ulsph_stress.html - -"smd/vol"_compute_smd_vol.html - +"smd/ulsph/stress"_compute_smd_ulsph_stress.html - per-particle Cauchy stress tensor and von Mises equivalent stress in Smooth Mach Dynamics +"smd/vol"_compute_smd_vol.html - per-particle volumes and their sum in Smooth Mach Dynamics "sna/atom"_compute_sna_atom.html - calculate bispectrum coefficients for each atom "snad/atom"_compute_sna_atom.html - derivative of bispectrum coefficients for each atom "snav/atom"_compute_sna_atom.html - virial contribution from bispectrum coefficients for each atom -"spin"_compute_spin.html - +"spin"_compute_spin.html - magnetic quantities for a system of atoms having spins "stress/atom"_compute_stress_atom.html - stress tensor for each atom -"stress/mop"_compute_stress_mop.html - -"stress/mop/profile"_compute_stress_mop.html - +"stress/mop"_compute_stress_mop.html - normal components of the local stress tensor using the method of planes +"stress/mop/profile"_compute_stress_mop.html - profile of the normal components of the local stress tensor using the method of planes "stress/tally"_compute_tally.html - -"tdpd/cc/atom"_compute_tdpd_cc_atom.html - +"tdpd/cc/atom"_compute_tdpd_cc_atom.html - per-atom chemical concentration of a specified species for each tDPD particle "temp"_compute_temp.html - temperature of group of atoms "temp/asphere"_compute_temp_asphere.html - temperature of aspherical particles "temp/body"_compute_temp_body.html - temperature of body particles "temp/chunk"_compute_temp_chunk.html - temperature of each chunk "temp/com"_compute_temp_com.html - temperature after subtracting center-of-mass velocity -"temp/cs"_compute_temp_cs.html - +"temp/cs"_compute_temp_cs.html - temperature based on the center-of-mass velocity of atom pairs that are bonded to each other "temp/deform"_compute_temp_deform.html - temperature excluding box deformation velocity -"temp/deform/eff"_compute_temp_deform_eff.html - -"temp/drude"_compute_temp_drude.html - -"temp/eff"_compute_temp_eff.html - +"temp/deform/eff"_compute_temp_deform_eff.html - temperature excluding box deformation velocity in the electron force field model +"temp/drude"_compute_temp_drude.html - temperature of Core-Drude pairs +"temp/eff"_compute_temp_eff.html - temperature of a group of nuclei and electrons in the electron force field model "temp/partial"_compute_temp_partial.html - temperature excluding one or more dimensions of velocity "temp/profile"_compute_temp_profile.html - temperature excluding a binned velocity profile "temp/ramp"_compute_temp_ramp.html - temperature excluding ramped velocity component "temp/region"_compute_temp_region.html - temperature of a region of atoms -"temp/region/eff"_compute_temp_region_eff.html - -"temp/rotate"_compute_temp_rotate.html - +"temp/region/eff"_compute_temp_region_eff.html - temperature of a region of nuclei and electrons in the electron force field model +"temp/rotate"_compute_temp_rotate.html - temperature of a group of atoms after subtracting out their center-of-mass and angular velocities "temp/sphere"_compute_temp_sphere.html - temperature of spherical particles -"temp/uef"_compute_temp_uef.html - +"temp/uef"_compute_temp_uef.html - kinetic energy tensor in the reference frame of an applied flow field "ti"_compute_ti.html - thermodynamic integration free energy values "torque/chunk"_compute_torque_chunk.html - torque applied on each chunk "vacf"_compute_vacf.html - velocity auto-correlation function of group of atoms "vcm/chunk"_compute_vcm_chunk.html - velocity of center-of-mass for each chunk "voronoi/atom"_compute_voronoi_atom.html - Voronoi volume and neighbors for each atom -"xrd"_compute_xrd.html - :ul +"xrd"_compute_xrd.html - x-ray diffraction intensity on a mesh of reciprocal lattice nodes :ul [Restrictions:] none diff --git a/doc/src/if.txt b/doc/src/if.txt index 20caf1a1ef..ceec8f55db 100644 --- a/doc/src/if.txt +++ b/doc/src/if.txt @@ -57,8 +57,7 @@ Boolean expression is FALSE, then no commands are executed. The syntax for Boolean expressions is described below. Each command (t1, f1, e1, etc) can be any valid LAMMPS input script -command, except an "include"_include.html command, which is not -allowed. If the command is more than one word, it must enclosed in +command. If the command is more than one word, it must enclosed in quotes, so it will be treated as a single argument, as in the examples above. diff --git a/doc/src/pair_meamc.txt b/doc/src/pair_meamc.txt index 80f69b1a46..7c42e9d2f2 100644 --- a/doc/src/pair_meamc.txt +++ b/doc/src/pair_meamc.txt @@ -147,7 +147,8 @@ asub = "A" parameter for MEAM (see e.g. "(Baskes)"_#Baskes) :pre The alpha, b0, b1, b2, b3, t0, t1, t2, t3 parameters correspond to the standard MEAM parameters in the literature "(Baskes)"_#Baskes (the b -parameters are the standard beta parameters). The rozero parameter is +parameters are the standard beta parameters). Note that only parameters +normalized to t0 = 1.0 are supported. The rozero parameter is an element-dependent density scaling that weights the reference background density (see e.g. equation 4.5 in "(Gullet)"_#Gullet) and is typically 1.0 for single-element systems. The ibar parameter diff --git a/doc/src/pair_oxdna.txt b/doc/src/pair_oxdna.txt index b63b5371cf..dfcd93c9a8 100644 --- a/doc/src/pair_oxdna.txt +++ b/doc/src/pair_oxdna.txt @@ -23,9 +23,11 @@ style1 = {hybrid/overlay oxdna/excv oxdna/stk oxdna/hbond oxdna/xstk oxdna/coaxs style2 = {oxdna/excv} or {oxdna/stk} or {oxdna/hbond} or {oxdna/xstk} or {oxdna/coaxstk} args = list of arguments for these particular styles :ul - {oxdna/stk} args = seq T 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 + {oxdna/stk} args = seq T xi kappa 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 seq = seqav (for average sequence stacking strength) or seqdep (for sequence-dependent stacking strength) T = temperature (oxDNA units, 0.1 = 300 K) + xi = temperature-independent coefficient in stacking strength + kappa = coefficient of linear temperature dependence in stacking strength {oxdna/hbond} args = seq eps 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 seq = seqav (for average sequence base-pairing strength) or seqdep (for sequence-dependent base-pairing strength) eps = 1.077 (between base pairs A-T and C-G) or 0 (all other pairs) :pre @@ -34,7 +36,7 @@ args = list of arguments for these particular styles :ul 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 seqdep 0.1 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/stk seqdep 0.1 1.3448 2.6568 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 seqdep 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 seqdep 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 seqdep 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 @@ -62,7 +64,7 @@ NOTE: These pair styles have to be used together with the related oxDNA bond sty {oxdna/fene} for the connectivity of the phosphate backbone (see also documentation of "bond_style oxdna/fene"_bond_oxdna.html). Most of the coefficients in the above example have to be kept fixed and cannot be changed without reparameterizing the entire model. -Exceptions are the first and second coefficient after {oxdna/stk} (seq=seqdep and T=0.1 in the above example) +Exceptions are the first four coefficients after {oxdna/stk} (seq=seqdep, T=0.1, xi=1.3448 and kappa=2.6568 in the above example) and the first coefficient after {oxdna/hbond} (seq=seqdep in the above example). When using a Langevin thermostat, e.g. through "fix langevin"_fix_langevin.html or "fix nve/dotc/langevin"_fix_nve_dotc_langevin.html diff --git a/doc/src/pair_oxdna2.txt b/doc/src/pair_oxdna2.txt index f2963f7b17..3e462f384d 100644 --- a/doc/src/pair_oxdna2.txt +++ b/doc/src/pair_oxdna2.txt @@ -24,10 +24,12 @@ style1 = {hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/ style2 = {oxdna2/excv} or {oxdna2/stk} or {oxdna2/hbond} or {oxdna2/xstk} or {oxdna2/coaxstk} or {oxdna2/dh} args = list of arguments for these particular styles :ul - {oxdna2/stk} args = seq T 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 + {oxdna2/stk} args = seq T xi kappa 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 seq = seqav (for average sequence stacking strength) or seqdep (for sequence-dependent stacking strength) T = temperature (oxDNA units, 0.1 = 300 K) - {oxdna/hbond} args = seq eps 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 + xi = temperature-independent coefficient in stacking strength + kappa = coefficient of linear temperature dependence in stacking strength + {oxdna2/hbond} args = seq eps 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 seq = seqav (for average sequence base-pairing strength) or seqdep (for sequence-dependent base-pairing strength) eps = 1.0678 (between base pairs A-T and C-G) or 0 (all other pairs) {oxdna2/dh} args = T rhos qeff @@ -39,7 +41,7 @@ args = list of arguments for these particular styles :ul pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh pair_coeff * * oxdna2/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 -pair_coeff * * oxdna2/stk seqdep 0.1 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 * * oxdna2/stk seqdep 0.1 1.3523 2.6717 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 * * oxdna2/hbond seqdep 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 oxdna2/hbond seqdep 1.0678 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 oxdna2/hbond seqdep 1.0678 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 @@ -68,8 +70,8 @@ NOTE: These pair styles have to be used together with the related oxDNA2 bond st {oxdna2/fene} for the connectivity of the phosphate backbone (see also documentation of "bond_style oxdna2/fene"_bond_oxdna.html). Most of the coefficients in the above example have to be kept fixed and cannot be changed without reparameterizing the entire model. -Exceptions are the first and the second coefficient after {oxdna2/stk} (seq=seqdep and T=0.1 in the above example), -the first coefficient after {oxdna/hbond} (seq=seqdep in the above example) and the three coefficients +Exceptions are the first four coefficients after {oxdna2/stk} (seq=seqdep, T=0.1, xi=1.3523 and kappa=2.6717 in the above example), +the first coefficient after {oxdna2/hbond} (seq=seqdep in the above example) and the three coefficients after {oxdna2/dh} (T=0.1, rhos=1.0, qeff=0.815 in the above example). When using a Langevin thermostat e.g. through "fix langevin"_fix_langevin.html or "fix nve/dotc/langevin"_fix_nve_dotc_langevin.html the temperature coefficients have to be matched to the one used in the fix. diff --git a/doc/src/read_data.txt b/doc/src/read_data.txt index 62112ea886..5fb91ba797 100644 --- a/doc/src/read_data.txt +++ b/doc/src/read_data.txt @@ -565,6 +565,7 @@ molecular: atom-ID molecule-ID atom-type x y z peri: atom-ID atom-type volume density x y z smd: atom-ID atom-type molecule volume mass kernel-radius contact-radius x y z sphere: atom-ID atom-type diameter density x y z +spin: atom-ID atom-type sp x y z spx spy spz template: atom-ID molecule-ID template-index template-atom atom-type x y z tri: atom-ID molecule-ID atom-type triangleflag density x y z wavepacket: atom-ID atom-type charge spin eradius etag cs_re cs_im x y z @@ -595,6 +596,8 @@ mux,muy,muz = components of dipole moment of atom (dipole units) q = charge on atom (charge units) rho = density (need units) for SPH particles spin = electron spin (+1/-1), 0 = nuclei, 2 = fixed-core, 3 = pseudo-cores (i.e. ECP) +sp = norm of magnetic spin of atom (in number of Bohr magnetons) +spx,spy,spz = components of magnetic spin of atom (adim normalized vector) template-atom = which atom within a template molecule the atom is template-index = which molecule within the molecule template the atom is part of theta = internal temperature of a DPD particle diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt index e168235565..e383fddfa9 100644 --- a/doc/utils/sphinx-config/false_positives.txt +++ b/doc/utils/sphinx-config/false_positives.txt @@ -1525,6 +1525,7 @@ Magdeburg magelec Maginn magneton +magnetons mainboard mainboards makefile diff --git a/examples/USER/cgdna/README b/examples/USER/cgdna/README index 7b05418661..8a9dc44359 100644 --- a/examples/USER/cgdna/README +++ b/examples/USER/cgdna/README @@ -22,6 +22,17 @@ A - C - G - T - A - C - G - T | | | | | | | | T - G - C - A T - G - C - A +/examples/duplex3: +This is basically the duplex1 run with sequence-dependent stacking +and hydrogen-bonding strengths enabled and both nucleotide mass and +moment of inertia set to the value of the standalone implementation +of oxDNA (M = I = 1). To achieve this, the masses can be set directly +in the input and data file, whereas the moment of inertia is set via +the diameter of the ellipsoid in the data file and has a value of 3.16227766. +The change of mass and moment of inertia allows direct comparision of +e.g. trajectory data, energies or time-dependent observables on a per-timestep +basis until numerical noise causes deviations at later simulation times. + /util: This directory contains a simple python setup tool which creates single straight or helical DNA strands, DNA duplexes or arrays of DNA diff --git a/examples/USER/cgdna/examples/oxDNA/duplex1/data.duplex1 b/examples/USER/cgdna/examples/oxDNA/duplex1/data.duplex1 index 6aee3233dd..0ef671c603 100644 --- a/examples/USER/cgdna/examples/oxDNA/duplex1/data.duplex1 +++ b/examples/USER/cgdna/examples/oxDNA/duplex1/data.duplex1 @@ -32,7 +32,7 @@ Atoms 9 3 4.860249842674775e-01 3.518234140414733e-01 3.897628551303121e-01 2 1 1 10 4 5.999999999999996e-01 -1.332267629550188e-16 -1.110223024625157e-16 2 1 1 -# Atom-ID, translational, rotational velocity +# Atom-ID, translational velocity, angular momentum Velocities 1 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 diff --git a/examples/USER/cgdna/examples/oxDNA/duplex1/in.duplex1 b/examples/USER/cgdna/examples/oxDNA/duplex1/in.duplex1 index 6485312731..34e17380af 100644 --- a/examples/USER/cgdna/examples/oxDNA/duplex1/in.duplex1 +++ b/examples/USER/cgdna/examples/oxDNA/duplex1/in.duplex1 @@ -1,6 +1,7 @@ variable number equal 1 variable ofreq equal 1000 variable efreq equal 1000 +variable T equal 0.1 units lj @@ -30,7 +31,7 @@ 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 seqav 0.1 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/stk seqav ${T} 1.3448 2.6568 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 seqav 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 seqav 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 seqav 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 @@ -39,9 +40,9 @@ pair_coeff * * oxdna/coaxstk 46.0 0.4 0.6 0.22 0.58 2.0 2.541592653589793 0.65 1 # NVE ensemble fix 1 all nve/dot -#fix 1 all nve/dotc/langevin 0.1 0.1 0.03 457145 angmom 10 +#fix 1 all nve/dotc/langevin ${T} ${T} 0.03 457145 angmom 10 #fix 1 all nve/asphere -#fix 2 all langevin 0.1 0.1 0.03 457145 angmom 10 +#fix 2 all langevin ${T} ${T} 0.03 457145 angmom 10 timestep 1e-5 @@ -72,6 +73,6 @@ fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${e #dump_modify out sort id #dump_modify out format line "%d %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le" -run 10000 +run 1000000 #write_restart config.${number}.* diff --git a/examples/USER/cgdna/examples/oxDNA/duplex1/log.18Jun19.duplex1.g++.1 b/examples/USER/cgdna/examples/oxDNA/duplex1/log.18Jun19.duplex1.g++.1 new file mode 100644 index 0000000000..8b1c5c3807 --- /dev/null +++ b/examples/USER/cgdna/examples/oxDNA/duplex1/log.18Jun19.duplex1.g++.1 @@ -0,0 +1,1165 @@ +LAMMPS (18 Jun 2019) +variable number equal 1 +variable ofreq equal 1000 +variable efreq equal 1000 +variable T equal 0.1 + +units lj + +dimension 3 + +newton off + +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 + special bonds CPU = 5e-05 secs + read_data CPU = 0.001522 secs + +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 seqav ${T} 1.3448 2.6568 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/stk seqav 0.1 1.3448 2.6568 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 seqav 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 seqav 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 seqav 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/dot +#fix 1 all nve/dotc/langevin ${T} ${T} 0.03 457145 angmom 10 +#fix 1 all nve/asphere +#fix 2 all langevin ${T} ${T} 0.03 457145 angmom 10 + +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 = ${etot}" screen yes +fix 5 all print 1000 "$(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_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 + attributes: half, newton off + pair build: half/bin/newtoff + stencil: half/bin/3d/newtoff + bin: standard + (2) pair oxdna/stk, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (3) pair oxdna/hbond, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (4) pair oxdna/xstk, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (5) pair oxdna/coaxstk, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 2.859 | 2.859 | 2.859 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0 -1.4711818 0.0069384985 -1.4642433 2.5836586e-06 +1000 ekin = 0.00113448721737003 | erot = 0.00413455947734281 | epot = -14.6477022915193 | etot = -14.6424332448246 +2000 ekin = 0.00449927223902336 | erot = 0.0164446434455805 | epot = -14.6633771605337 | etot = -14.6424332448491 +3000 ekin = 0.00997964450841065 | erot = 0.0366523356056461 | epot = -14.6890652250033 | etot = -14.6424332448892 +4000 ekin = 0.0173888111295073 | erot = 0.0643039804300224 | epot = -14.7241260365031 | etot = -14.6424332449436 +5000 ekin = 0.0264744514136619 | erot = 0.0987844033142069 | epot = -14.7676920997383 | etot = -14.6424332450104 +6000 ekin = 0.0369277948556079 | erot = 0.139336571052566 | epot = -14.8186976109956 | etot = -14.6424332450875 +7000 ekin = 0.04839505571915 | erot = 0.185086295692081 | epot = -14.8759145965832 | etot = -14.642433245172 +8000 ekin = 0.0604909336920643 | erot = 0.235071307523532 | epot = -14.9379954864767 | etot = -14.6424332452611 +9000 ekin = 0.0728137406440561 | erot = 0.288273694501538 | epot = -15.003520680497 | etot = -14.6424332453514 +10000 ekin = 0.0849615563085878 | erot = 0.343654369293473 | epot = -15.0710491710418 | etot = -14.6424332454398 +11000 ekin = 0.0965486715045649 | erot = 0.400187932108223 | epot = -15.1391698491357 | etot = -14.6424332455229 +12000 ekin = 0.10722146628289 | erot = 0.456896095459165 | epot = -15.20655080734 | etot = -14.642433245598 +13000 ekin = 0.116672809719548 | erot = 0.512877765427643 | epot = -15.2719838208099 | etot = -14.6424332456627 +14000 ekin = 0.12465407373104 | erot = 0.567333962045116 | epot = -15.3344212814913 | etot = -14.6424332457151 +15000 ekin = 0.13098393968427 | erot = 0.619586028256667 | epot = -15.3930032136954 | etot = -14.6424332457544 +16000 ekin = 0.135553354544872 | erot = 0.669086028489761 | epot = -15.447072628815 | etot = -14.6424332457804 +17000 ekin = 0.138326263958247 | erot = 0.715418858085449 | epot = -15.4961783678372 | etot = -14.6424332457935 +18000 ekin = 0.139336096664052 | erot = 0.758296324627745 | epot = -15.5400656670872 | etot = -14.6424332457954 +19000 ekin = 0.138678360045177 | erot = 0.797544234275864 | epot = -15.5786558401088 | etot = -14.6424332457878 +20000 ekin = 0.136500074655373 | erot = 0.83308420441103 | epot = -15.6120175248394 | etot = -14.642433245773 +21000 ekin = 0.132987065285671 | erot = 0.864912408452581 | epot = -15.6403327194916 | etot = -14.6424332457533 +22000 ekin = 0.128350288213556 | erot = 0.893077649557994 | epot = -15.6638611835027 | etot = -14.6424332457311 +23000 ekin = 0.122812385135508 | erot = 0.917661024683964 | epot = -15.6829066555277 | etot = -14.6424332457083 +24000 ekin = 0.116595521408284 | erot = 0.938759014332096 | epot = -15.6977877814267 | etot = -14.6424332456863 +25000 ekin = 0.109911323474816 | erot = 0.956471207347236 | epot = -15.7088157764882 | etot = -14.6424332456662 +26000 ekin = 0.102953426207644 | erot = 0.970893163953198 | epot = -15.7162798358091 | etot = -14.6424332456483 +27000 ekin = 0.0958928250746637 | erot = 0.982114250194049 | epot = -15.7204403209013 | etot = -14.6424332456326 +28000 ekin = 0.0888759410950343 | erot = 0.990219731539835 | epot = -15.7215289182535 | etot = -14.6424332456186 +29000 ekin = 0.0820250748773376 | erot = 0.995296041202909 | epot = -15.719754361686 | etot = -14.6424332456058 +30000 ekin = 0.0754407616839748 | erot = 0.997437949320991 | epot = -15.7153119565981 | etot = -14.6424332455932 +31000 ekin = 0.0692054432610605 | erot = 0.996756332762285 | epot = -15.7083950216035 | etot = -14.6424332455802 +32000 ekin = 0.0633878377978472 | erot = 0.993385345349211 | epot = -15.699206428713 | etot = -14.6424332455659 +33000 ekin = 0.0580474070871663 | erot = 0.987487973309961 | epot = -15.6879686259471 | etot = -14.64243324555 +34000 ekin = 0.0532383791888181 | erot = 0.979259192921736 | epot = -15.6749308176426 | etot = -14.642433245532 +35000 ekin = 0.0490128758307997 | erot = 0.968926197407215 | epot = -15.66037231875 | etot = -14.642433245512 +36000 ekin = 0.0454228081410747 | erot = 0.95674540962595 | epot = -15.6446014632576 | etot = -14.6424332454906 +37000 ekin = 0.0425203357176436 | erot = 0.942996238000708 | epot = -15.6279498191869 | etot = -14.6424332454685 +38000 ekin = 0.0403568280949567 | erot = 0.92797176661665 | epot = -15.6107618401582 | etot = -14.6424332454466 +39000 ekin = 0.0389804214212708 | erot = 0.911966804110001 | epot = -15.5933804709572 | etot = -14.642433245426 +40000 ekin = 0.0384324238856422 | erot = 0.8952639595629 | epot = -15.5761296288567 | etot = -14.6424332454081 +41000 ekin = 0.0387429860408521 | erot = 0.878118672838247 | epot = -15.5592949042733 | etot = -14.6424332453942 +42000 ekin = 0.0399266053637504 | erot = 0.860744395135471 | epot = -15.5431042458848 | etot = -14.6424332453856 +43000 ekin = 0.0419781561011205 | erot = 0.843299365355946 | epot = -15.52771076684 | etot = -14.6424332453829 +44000 ekin = 0.0448701894086706 | erot = 0.825876603312506 | epot = -15.5131800381079 | etot = -14.6424332453867 +45000 ekin = 0.0485521857411509 | erot = 0.808498758184836 | epot = -15.4994841893228 | etot = -14.6424332453969 +46000 ekin = 0.0529522094031963 | erot = 0.791119212186772 | epot = -15.4865046670025 | etot = -14.6424332454125 +47000 ekin = 0.0579809824236739 | erot = 0.773630265882115 | epot = -15.4740444937379 | etot = -14.6424332454321 +48000 ekin = 0.063537784649307 | erot = 0.755878310836066 | epot = -15.4618493409392 | etot = -14.6424332454538 +49000 ekin = 0.0695169124457283 | erot = 0.737684732482629 | epot = -15.4496348904038 | etot = -14.6424332454754 +50000 ekin = 0.0758129058454745 | erot = 0.718870126218063 | epot = -15.4371162775588 | etot = -14.6424332454952 +51000 ekin = 0.082322663864191 | erot = 0.69927859951883 | epot = -15.4240345088949 | etot = -14.6424332455119 +52000 ekin = 0.0889431481334984 | erot = 0.67879880709845 | epot = -15.4101752007568 | etot = -14.6424332455248 +53000 ekin = 0.0955646689255781 | erot = 0.657379086769954 | epot = -15.3953770012299 | etot = -14.6424332455344 +54000 ekin = 0.102061477509349 | erot = 0.635035489168609 | epot = -15.3795302122192 | etot = -14.6424332455412 +55000 ekin = 0.108282960174 | erot = 0.611853171347129 | epot = -15.3625693770671 | etot = -14.6424332455459 +56000 ekin = 0.114049426281782 | erot = 0.58798294592476 | epot = -15.3444656177551 | etot = -14.6424332455485 +57000 ekin = 0.119155806186856 | erot = 0.563635255923989 | epot = -15.3252243076595 | etot = -14.6424332455486 +58000 ekin = 0.123384552305436 | erot = 0.539073355224011 | epot = -15.3048911530747 | etot = -14.6424332455453 +59000 ekin = 0.126526300954942 | erot = 0.514606324860975 | epot = -15.2835658713528 | etot = -14.6424332455369 +60000 ekin = 0.128404399836505 | erot = 0.490581338842491 | epot = -15.2614189842015 | etot = -14.6424332455225 +61000 ekin = 0.128898142362338 | erot = 0.46737389240369 | epot = -15.2387052802676 | etot = -14.6424332455016 +62000 ekin = 0.127959880290304 | erot = 0.445374820089083 | epot = -15.2157679458544 | etot = -14.642433245475 +63000 ekin = 0.125622870624957 | erot = 0.424973765390021 | epot = -15.1930298814589 | etot = -14.6424332454439 +64000 ekin = 0.121999044843205 | erot = 0.406539918574829 | epot = -15.1709722088285 | etot = -14.6424332454105 +65000 ekin = 0.117268056619305 | erot = 0.390401831022814 | epot = -15.1501031330194 | etot = -14.6424332453773 +66000 ekin = 0.111660385257246 | erot = 0.376828594080988 | epot = -15.1309222246848 | etot = -14.6424332453465 +67000 ekin = 0.105437746905138 | erot = 0.366014539812675 | epot = -15.1138855320384 | etot = -14.6424332453205 +68000 ekin = 0.0988737375607886 | erot = 0.3580690141562 | epot = -15.0993759970177 | etot = -14.6424332453007 +69000 ekin = 0.0922368286502271 | erot = 0.353011948772473 | epot = -15.0876820227105 | etot = -14.6424332452878 +70000 ekin = 0.085776901527448 | erot = 0.350775174164851 | epot = -15.0789853209745 | etot = -14.6424332452822 +71000 ekin = 0.0797156921642142 | erot = 0.351208844244805 | epot = -15.0733577816926 | etot = -14.6424332452835 +72000 ekin = 0.0742409440406418 | erot = 0.354092037745935 | epot = -15.0707662270776 | etot = -14.6424332452911 +73000 ekin = 0.0695037498701448 | erot = 0.359146526959505 | epot = -15.0710835221334 | etot = -14.6424332453038 +74000 ekin = 0.0656184497423043 | erot = 0.366052769876549 | epot = -15.0741044649392 | etot = -14.6424332453204 +75000 ekin = 0.0626644690389266 | erot = 0.374467290031506 | epot = -15.07956500441 | etot = -14.6424332453396 +76000 ekin = 0.0606895535086054 | erot = 0.384040683400738 | epot = -15.0871634822693 | etot = -14.64243324536 +77000 ekin = 0.0597139401235012 | erot = 0.394435495890075 | epot = -15.0965826813934 | etot = -14.6424332453798 +78000 ekin = 0.059735062986913 | erot = 0.405343151479082 | epot = -15.1075114598642 | etot = -14.6424332453982 +79000 ekin = 0.0607324264355555 | erot = 0.416499017639937 | epot = -15.1196646894892 | etot = -14.6424332454137 +80000 ekin = 0.06267229049498 | erot = 0.427694630236126 | epot = -15.1328001661568 | etot = -14.6424332454257 +81000 ekin = 0.0655118235328765 | erot = 0.438786127846728 | epot = -15.1467311968131 | etot = -14.6424332454335 +82000 ekin = 0.0692024020835893 | erot = 0.449698113828473 | epot = -15.1613337613493 | etot = -14.6424332454372 +83000 ekin = 0.0736917936906618 | erot = 0.460422490738957 | epot = -15.1765475298665 | etot = -14.6424332454369 +84000 ekin = 0.0789250526546722 | erot = 0.471012272293582 | epot = -15.1923705703818 | etot = -14.6424332454336 +85000 ekin = 0.0848440878750035 | erot = 0.481570908649162 | epot = -15.2088482419522 | etot = -14.642433245428 +86000 ekin = 0.0913860133254624 | erot = 0.492238169205216 | epot = -15.2260574279521 | etot = -14.6424332454214 +87000 ekin = 0.0984805441200046 | erot = 0.503174014616525 | epot = -15.2440878041518 | etot = -14.6424332454153 +88000 ekin = 0.106046830304297 | erot = 0.514542076496056 | epot = -15.263022152211 | etot = -14.6424332454106 +89000 ekin = 0.113990204127984 | erot = 0.526494309539207 | epot = -15.2829177590758 | etot = -14.6424332454087 +90000 ekin = 0.122199339151894 | erot = 0.539158097285698 | epot = -15.3037906818477 | etot = -14.6424332454101 +91000 ekin = 0.130544275971403 | erot = 0.552626637865723 | epot = -15.3256041592524 | etot = -14.6424332454152 +92000 ekin = 0.138875666148815 | erot = 0.566952900962156 | epot = -15.3482618125355 | etot = -14.6424332454245 +93000 ekin = 0.147025440614642 | erot = 0.582146933737432 | epot = -15.3716056197897 | etot = -14.6424332454376 +94000 ekin = 0.154808946847822 | erot = 0.598175891801207 | epot = -15.3954180841032 | etot = -14.6424332454542 +95000 ekin = 0.162028449602152 | erot = 0.614965942453837 | epot = -15.4194276375299 | etot = -14.6424332454739 +96000 ekin = 0.168477779667818 | erot = 0.632405154082029 | epot = -15.4433161792459 | etot = -14.642433245496 +97000 ekin = 0.17394786302672 | erot = 0.650346631628325 | epot = -15.4667277401752 | etot = -14.6424332455201 +98000 ekin = 0.178232875004242 | erot = 0.668611435745948 | epot = -15.4892775562957 | etot = -14.6424332455455 +99000 ekin = 0.181136831926353 | erot = 0.686991165056211 | epot = -15.5105612425543 | etot = -14.6424332455718 +100000 ekin = 0.182480533643598 | erot = 0.705250413407778 | epot = -15.5301641926495 | etot = -14.6424332455981 +101000 ekin = 0.182108871451935 | erot = 0.723129571003179 | epot = -15.547671688079 | etot = -14.6424332456239 +102000 ekin = 0.179898581170268 | erot = 0.740348571090314 | epot = -15.5626803979088 | etot = -14.6424332456482 +103000 ekin = 0.175766517608084 | erot = 0.756612167825837 | epot = -15.5748119311039 | etot = -14.64243324567 +104000 ekin = 0.169678431535445 | erot = 0.771617166851602 | epot = -15.5837288440751 | etot = -14.6424332456881 +105000 ekin = 0.161658036036865 | erot = 0.785061742962005 | epot = -15.5891530247 | etot = -14.6424332457012 +106000 ekin = 0.151795867650478 | erot = 0.796656613424597 | epot = -15.5908857267829 | etot = -14.6424332457078 +107000 ekin = 0.140257112952727 | erot = 0.806137449197231 | epot = -15.5888278078568 | etot = -14.6424332457068 +108000 ekin = 0.127287240201241 | erot = 0.813277564481104 | epot = -15.5829980503796 | etot = -14.6424332456973 +109000 ekin = 0.113214025490917 | erot = 0.817899691734432 | epot = -15.573546962904 | etot = -14.6424332456787 +110000 ekin = 0.0984444823805213 | erot = 0.819885578053921 | epot = -15.5607633060856 | etot = -14.6424332456512 +111000 ekin = 0.0834553769364569 | erot = 0.819182262545785 | epot = -15.545070885098 | etot = -14.6424332456157 +112000 ekin = 0.0687764915871027 | erot = 0.815804215094415 | epot = -15.5270139522555 | etot = -14.642433245574 +113000 ekin = 0.0549665904028903 | erot = 0.809830999844441 | epot = -15.5072308357759 | etot = -14.6424332455285 +114000 ekin = 0.0425830583120619 | erot = 0.801400700350953 | epot = -15.4864170041452 | etot = -14.6424332454821 +115000 ekin = 0.032147280213263 | erot = 0.790699910049051 | epot = -15.4652804357003 | etot = -14.642433245438 +116000 ekin = 0.024108778034577 | erot = 0.777951546674724 | epot = -15.4444935701085 | etot = -14.6424332453992 +117000 ekin = 0.0188117102728931 | erot = 0.763402004774069 | epot = -15.4246469604154 | etot = -14.6424332453684 +118000 ekin = 0.0164673894159043 | erot = 0.747309167856945 | epot = -15.4062098026203 | etot = -14.6424332453474 +119000 ekin = 0.0171359296532898 | erot = 0.729932564575393 | epot = -15.3895017395657 | etot = -14.642433245337 +120000 ekin = 0.0207190822430497 | erot = 0.711526526250247 | epot = -15.3746788538305 | etot = -14.6424332453372 +121000 ekin = 0.0269649552319816 | erot = 0.692336677373422 | epot = -15.3617348779522 | etot = -14.6424332453468 +122000 ekin = 0.0354839220297736 | erot = 0.672599570214091 | epot = -15.3505167376079 | etot = -14.642433245364 +123000 ekin = 0.0457738626451366 | erot = 0.652544850165416 | epot = -15.3407519581971 | etot = -14.6424332453865 +124000 ekin = 0.0572521324296466 | erot = 0.632399068066114 | epot = -15.3320844459074 | etot = -14.6424332454117 +125000 ekin = 0.0692913736002564 | erot = 0.612390156186006 | epot = -15.324114775223 | etot = -14.6424332454368 +126000 ekin = 0.0812564128172846 | erot = 0.592751635109578 | epot = -15.3164412933862 | etot = -14.6424332454593 +127000 ekin = 0.0925398817823717 | erot = 0.573725774407888 | epot = -15.3086989016675 | etot = -14.6424332454772 +128000 ekin = 0.102594692018529 | erot = 0.55556513894369 | epot = -15.3005930764509 | etot = -14.6424332454887 +129000 ekin = 0.110961953873462 | erot = 0.538532171478003 | epot = -15.291927370844 | etot = -14.6424332454925 +130000 ekin = 0.117293279472125 | erot = 0.52289666445339 | epot = -15.2826231894136 | etot = -14.642433245488 +131000 ekin = 0.121366644774014 | erot = 0.508931150171021 | epot = -15.2727310404203 | etot = -14.6424332454752 +132000 ekin = 0.123095155538848 | erot = 0.49690439090507 | epot = -15.2624327918984 | etot = -14.6424332454545 +133000 ekin = 0.122528239670491 | erot = 0.487073282996463 | epot = -15.2520347680938 | etot = -14.6424332454268 +134000 ekin = 0.119845042600695 | erot = 0.47967360116923 | epot = -15.2419518891638 | etot = -14.6424332453939 +135000 ekin = 0.115340171966309 | erot = 0.474910093714588 | epot = -15.2326835110385 | etot = -14.6424332453576 +136000 ekin = 0.10940241928465 | erot = 0.472946484072521 | epot = -15.2247821486777 | etot = -14.6424332453205 +137000 ekin = 0.102487634021818 | erot = 0.473895929917005 | epot = -15.2188168092237 | etot = -14.6424332452849 +138000 ekin = 0.0950874634047233 | erot = 0.477812435582745 | epot = -15.2153331442409 | etot = -14.6424332452534 +139000 ekin = 0.0876961121512815 | erot = 0.484683617748011 | epot = -15.2148129751279 | etot = -14.6424332452286 +140000 ekin = 0.0807775418431626 | erot = 0.494425108537478 | epot = -15.2176358955931 | etot = -14.6424332452125 +141000 ekin = 0.0747355681577817 | erot = 0.50687677080795 | epot = -15.2240455841725 | etot = -14.6424332452068 +142000 ekin = 0.0698891098450116 | erot = 0.521800821238808 | epot = -15.2341231762965 | etot = -14.6424332452127 +143000 ekin = 0.0664544171866063 | erot = 0.538881922424094 | epot = -15.2477695848413 | etot = -14.6424332452306 +144000 ekin = 0.0645355104692083 | erot = 0.557729316020225 | epot = -15.2646980717496 | etot = -14.6424332452602 +145000 ekin = 0.0641233595162911 | erot = 0.577881111412627 | epot = -15.2844377162297 | etot = -14.6424332453008 +146000 ekin = 0.0651036077515188 | erot = 0.598810893851628 | epot = -15.3063477469538 | etot = -14.6424332453507 +147000 ekin = 0.0672719578973601 | erot = 0.619936843681753 | epot = -15.3296420469868 | etot = -14.6424332454077 +148000 ekin = 0.0703557492692045 | erot = 0.640633538190902 | epot = -15.3534225329294 | etot = -14.6424332454693 +149000 ekin = 0.0740398128642427 | erot = 0.660246523237691 | epot = -15.3767195816347 | etot = -14.6424332455328 +150000 ekin = 0.0779944201058678 | erot = 0.678109590376156 | epot = -15.398537256077 | etot = -14.642433245595 +151000 ekin = 0.0819030604172323 | erot = 0.693564488648094 | epot = -15.4179007947185 | etot = -14.6424332456531 +152000 ekin = 0.0854878938552624 | erot = 0.705982563003889 | epot = -15.4339037025634 | etot = -14.6424332457043 +153000 ekin = 0.0885310147328532 | erot = 0.714787575382088 | epot = -15.4457518358609 | etot = -14.6424332457459 +154000 ekin = 0.0908901012887555 | erot = 0.719478762727528 | epot = -15.4528021097924 | etot = -14.6424332457761 +155000 ekin = 0.092507570371455 | erot = 0.719653046097721 | epot = -15.4545938622626 | etot = -14.6424332457934 +156000 ekin = 0.0934129479728847 | erot = 0.715025243753982 | epot = -15.4508714375239 | etot = -14.642433245797 +157000 ekin = 0.0937187435779626 | erot = 0.705445163946324 | epot = -15.4415971533109 | etot = -14.6424332457866 +158000 ekin = 0.0936106185393401 | erot = 0.690910554325706 | epot = -15.4269544186278 | etot = -14.6424332457627 +159000 ekin = 0.0933330174010987 | erot = 0.671575051659785 | epot = -15.4073413147871 | etot = -14.6424332457262 +160000 ekin = 0.0931716565242322 | erot = 0.647750492120645 | epot = -15.3833553943234 | etot = -14.6424332456785 +161000 ekin = 0.0934343296231438 | erot = 0.619903194016586 | epot = -15.3557707692612 | etot = -14.6424332456215 +162000 ekin = 0.0944314104804186 | erot = 0.588644098979611 | epot = -15.3255087550173 | etot = -14.6424332455572 +163000 ekin = 0.0964572425739502 | erot = 0.55471294345392 | epot = -15.2936034315161 | etot = -14.6424332454882 +164000 ekin = 0.0997733472806136 | erot = 0.518956918561936 | epot = -15.2611635112594 | etot = -14.6424332454169 +165000 ekin = 0.104594102019911 | erot = 0.482304549422426 | epot = -15.2293318967882 | etot = -14.6424332453459 +166000 ekin = 0.11107527651625 | erot = 0.445735768512381 | epot = -15.1992442903065 | etot = -14.6424332452778 +167000 ekin = 0.11930559751358 | erot = 0.410249354728318 | epot = -15.1719881974571 | etot = -14.6424332452152 +168000 ekin = 0.129301354725086 | erot = 0.37682904617874 | epot = -15.1485636460642 | etot = -14.6424332451604 +169000 ekin = 0.14100396578975 | erot = 0.346409702527097 | epot = -15.1298469134321 | etot = -14.6424332451152 +170000 ekin = 0.154280377439942 | erot = 0.319844892417961 | epot = -15.1165585149394 | etot = -14.6424332450815 +171000 ekin = 0.168926178621544 | erot = 0.297877221606916 | epot = -15.109236645289 | etot = -14.6424332450606 +172000 ekin = 0.184671319364511 | erot = 0.281112611137243 | epot = -15.108217175555 | etot = -14.6424332450532 +173000 ekin = 0.201188345437118 | erot = 0.269999595570268 | epot = -15.1136211860672 | etot = -14.6424332450598 +174000 ekin = 0.218103052207035 | erot = 0.264814547402982 | epot = -15.12535084469 | etot = -14.6424332450799 +175000 ekin = 0.235007413035623 | erot = 0.265653545950115 | epot = -15.1430942040986 | etot = -14.6424332451129 +176000 ekin = 0.251474534267915 | erot = 0.272431389432266 | epot = -15.1663391688573 | etot = -14.6424332451571 +177000 ekin = 0.267075225143436 | erot = 0.284887984978803 | epot = -15.1943964553329 | etot = -14.6424332452107 +178000 ekin = 0.281395553895287 | erot = 0.302602030915412 | epot = -15.2264308300819 | etot = -14.6424332452712 +179000 ekin = 0.294054514411866 | erot = 0.325011526057904 | epot = -15.2614992858055 | etot = -14.6424332453358 +180000 ekin = 0.304720692896942 | erot = 0.351440214935852 | epot = -15.2985941532343 | etot = -14.6424332454015 +181000 ekin = 0.313126658918426 | erot = 0.381128639602688 | epot = -15.3366885439866 | etot = -14.6424332454655 +182000 ekin = 0.319079775823621 | erot = 0.413268071114152 | epot = -15.374781092463 | etot = -14.6424332455252 +183000 ekin = 0.322468290005762 | erot = 0.447035301736728 | epot = -15.4119368373208 | etot = -14.6424332455783 +184000 ekin = 0.323261947554671 | erot = 0.48162615508044 | epot = -15.4473213482583 | etot = -14.6424332456231 +185000 ekin = 0.321506983530827 | erot = 0.516285658867815 | epot = -15.4802258880574 | etot = -14.6424332456588 +186000 ekin = 0.317316057633682 | erot = 0.550333132629112 | epot = -15.5100824359478 | etot = -14.642433245685 +187000 ekin = 0.310854440590084 | erot = 0.583180936761968 | epot = -15.5364686230541 | etot = -14.642433245702 +188000 ekin = 0.302324329763947 | erot = 0.614346238385429 | epot = -15.55910381386 | etot = -14.6424332457106 +189000 ekin = 0.291949445197116 | erot = 0.64345577901281 | epot = -15.5778384699217 | etot = -14.6424332457118 +190000 ekin = 0.279961942768254 | erot = 0.67024418570442 | epot = -15.5926393741794 | etot = -14.6424332457067 +191000 ekin = 0.266593185653664 | erot = 0.694546781233348 | epot = -15.6035732125832 | etot = -14.6424332456962 +192000 ekin = 0.252069141623363 | erot = 0.716288088786984 | epot = -15.6107904760917 | etot = -14.6424332456814 +193000 ekin = 0.236610293254145 | erot = 0.735467302242536 | epot = -15.6145108411597 | etot = -14.642433245663 +194000 ekin = 0.22043514940511 | erot = 0.75214194302714 | epot = -15.615010338074 | etot = -14.6424332456418 +195000 ekin = 0.20376588009334 | erot = 0.76641079902996 | epot = -15.6126099247417 | etot = -14.6424332456184 +196000 ekin = 0.186834339037366 | erot = 0.778397083250806 | epot = -15.6076646678817 | etot = -14.6424332455935 +197000 ekin = 0.169886782294183 | erot = 0.788232586070618 | epot = -15.6005526139326 | etot = -14.6424332455678 +198000 ekin = 0.153185871077985 | erot = 0.796043434538987 | epot = -15.5916625511591 | etot = -14.6424332455421 +199000 ekin = 0.137008972987403 | erot = 0.801937915798979 | epot = -15.581380134304 | etot = -14.6424332455176 +200000 ekin = 0.121642272364804 | erot = 0.805996673261661 | epot = -15.5700721911217 | etot = -14.6424332454953 +201000 ekin = 0.107370722656483 | erot = 0.808265456806726 | epot = -15.5580694249396 | etot = -14.6424332454764 +202000 ekin = 0.0944644042392164 | erot = 0.808750524310001 | epot = -15.5456481740113 | etot = -14.6424332454621 +203000 ekin = 0.0831623790893979 | erot = 0.807416772443554 | epot = -15.5330123969865 | etot = -14.6424332454535 +204000 ekin = 0.0736556272335549 | erot = 0.80418872541979 | epot = -15.5202775981049 | etot = -14.6424332454516 +205000 ekin = 0.0660710401675949 | erot = 0.79895460735586 | epot = -15.50745889298 | etot = -14.6424332454565 +206000 ekin = 0.0604586317681684 | erot = 0.791573809424189 | epot = -15.4944656866607 | etot = -14.6424332454683 +207000 ekin = 0.0567840026883034 | erot = 0.781888054798422 | epot = -15.4811053029728 | etot = -14.642433245486 +208000 ekin = 0.0549275971601569 | erot = 0.769736381379661 | epot = -15.4670972240478 | etot = -14.642433245508 +209000 ekin = 0.054691444753805 | erot = 0.754973659533912 | epot = -15.4520983498196 | etot = -14.6424332455319 +210000 ekin = 0.055813012677523 | erot = 0.737491764374765 | epot = -15.4357380226072 | etot = -14.6424332455549 +211000 ekin = 0.0579847210238433 | erot = 0.717241838880031 | epot = -15.417659805478 | etot = -14.6424332455742 +212000 ekin = 0.0608768356205362 | erot = 0.694255492639193 | epot = -15.3975655738466 | etot = -14.6424332455869 +213000 ekin = 0.06416104270831 | erot = 0.668662476163316 | epot = -15.3752567644624 | etot = -14.6424332455907 +214000 ekin = 0.0675321043587428 | erot = 0.64070249551798 | epot = -15.3506678454611 | etot = -14.6424332455844 +215000 ekin = 0.070725533636788 | erot = 0.610729417267909 | epot = -15.3238881964721 | etot = -14.6424332455674 +216000 ekin = 0.0735300437834057 | erot = 0.579207054837054 | epot = -15.2951703441606 | etot = -14.6424332455401 +217000 ekin = 0.0757943994895767 | erot = 0.546696813208958 | epot = -15.2649244582023 | etot = -14.6424332455037 +218000 ekin = 0.0774290394184473 | erot = 0.513838451215592 | epot = -15.2337007360942 | etot = -14.6424332454601 +219000 ekin = 0.0784033323161932 | erot = 0.481325894960063 | epot = -15.2021624726878 | etot = -14.6424332454116 +220000 ekin = 0.0787395495628362 | erot = 0.449880299616975 | epot = -15.1710530945401 | etot = -14.6424332453603 +221000 ekin = 0.0785046319692606 | erot = 0.420222425154575 | epot = -15.1411603024325 | etot = -14.6424332453087 +222000 ekin = 0.0778006814288784 | erot = 0.393045972165179 | epot = -15.1132798988531 | etot = -14.642433245259 +223000 ekin = 0.0767549035403029 | erot = 0.368992968905302 | epot = -15.0881811176588 | etot = -14.6424332452132 +224000 ekin = 0.0755095293719489 | erot = 0.348631757026569 | epot = -15.0665745315716 | etot = -14.6424332451731 +225000 ekin = 0.0742120885680923 | erot = 0.332437700423116 | epot = -15.0490830341315 | etot = -14.6424332451403 +226000 ekin = 0.0730063028703669 | erot = 0.320776497496383 | epot = -15.0362160454828 | etot = -14.6424332451161 +227000 ekin = 0.072023814088989 | erot = 0.313889923623787 | epot = -15.0283469828147 | etot = -14.642433245102 +228000 ekin = 0.0713769419944175 | erot = 0.31188394524302 | epot = -15.025694132336 | etot = -14.6424332450985 +229000 ekin = 0.0711526728859894 | erot = 0.314719386436074 | epot = -15.0283053044287 | etot = -14.6424332451066 +230000 ekin = 0.0714080974064438 | erot = 0.322205638587393 | epot = -15.0360469811206 | etot = -14.6424332451268 +231000 ekin = 0.0721675361185073 | erot = 0.333998222200335 | epot = -15.0485990034776 | etot = -14.6424332451588 +232000 ekin = 0.073421602289788 | erot = 0.349601270465542 | epot = -15.0654561179573 | etot = -14.6424332452019 +233000 ekin = 0.0751284397495051 | erot = 0.368376135876568 | epot = -15.0859378208814 | etot = -14.6424332452553 +234000 ekin = 0.0772173235430231 | erot = 0.389557254435346 | epot = -15.1092078232955 | etot = -14.6424332453172 +235000 ekin = 0.0795947059788063 | erot = 0.412276079792834 | epot = -15.1343040311561 | etot = -14.6424332453845 +236000 ekin = 0.0821526186131156 | erot = 0.435593295650787 | epot = -15.1601791597182 | etot = -14.6424332454543 +237000 ekin = 0.084779101422344 | erot = 0.458538653868273 | epot = -15.1857510008135 | etot = -14.6424332455229 +238000 ekin = 0.0873700423841441 | erot = 0.480156759890549 | epot = -15.2099600478608 | etot = -14.6424332455861 +239000 ekin = 0.0898415153120331 | erot = 0.499556095556538 | epot = -15.2318308565087 | etot = -14.6424332456401 +240000 ekin = 0.0921414623518645 | erot = 0.515957735404849 | epot = -15.2505324434381 | etot = -14.6424332456814 +241000 ekin = 0.0942594490127862 | erot = 0.528739776890127 | epot = -15.2654324716098 | etot = -14.6424332457069 +242000 ekin = 0.0962332805866192 | erot = 0.537473606139427 | epot = -15.276140132441 | etot = -14.6424332457149 +243000 ekin = 0.0981515319325858 | erot = 0.541948785982857 | epot = -15.2825335636204 | etot = -14.642433245705 +244000 ekin = 0.100151482350114 | erot = 0.542184479376275 | epot = -15.2847692074041 | etot = -14.6424332456777 +245000 ekin = 0.102412491094951 | erot = 0.538426702319034 | epot = -15.2832724390489 | etot = -14.642433245635 +246000 ekin = 0.105145395544293 | erot = 0.531132085866979 | epot = -15.2787107269906 | etot = -14.6424332455793 +247000 ekin = 0.108578961411821 | erot = 0.52093999420686 | epot = -15.271952201133 | etot = -14.6424332455143 +248000 ekin = 0.112944688754725 | erot = 0.50863565229471 | epot = -15.2640135864931 | etot = -14.6424332454436 +249000 ekin = 0.118461348905719 | erot = 0.495107336752391 | epot = -15.2560019310293 | etot = -14.6424332453712 +250000 ekin = 0.125320510714173 | erot = 0.481300713195434 | epot = -15.2490544692103 | etot = -14.6424332453007 +251000 ekin = 0.133674056956427 | erot = 0.468173145421896 | epot = -15.2442804476139 | etot = -14.6424332452356 +252000 ekin = 0.143624355874461 | erot = 0.456650355971834 | epot = -15.2427079570251 | etot = -14.6424332451788 +253000 ekin = 0.155217400156353 | erot = 0.447587277163379 | epot = -15.2452379224523 | etot = -14.6424332451326 +254000 ekin = 0.168438906846637 | erot = 0.441734376015244 | epot = -15.2526065279605 | etot = -14.6424332450987 +255000 ekin = 0.183213121646734 | erot = 0.439710227351439 | epot = -15.2653565940763 | etot = -14.6424332450781 +256000 ekin = 0.199403908834921 | erot = 0.441980689731424 | epot = -15.283817843638 | etot = -14.6424332450717 +257000 ekin = 0.216817638464824 | erot = 0.448844730303074 | epot = -15.3080956138475 | etot = -14.6424332450796 +258000 ekin = 0.235207399038843 | erot = 0.460426746273175 | epot = -15.3380673904137 | etot = -14.6424332451017 +259000 ekin = 0.254278151369354 | erot = 0.476675120646266 | epot = -15.3733865171527 | etot = -14.6424332451371 +260000 ekin = 0.273692576680278 | erot = 0.497366691704049 | epot = -15.4134925135692 | etot = -14.6424332451849 +261000 ekin = 0.293077534076593 | erot = 0.522116767902341 | epot = -15.4576275472227 | etot = -14.6424332452438 +262000 ekin = 0.312031202024041 | erot = 0.550394247117889 | epot = -15.5048586944538 | etot = -14.6424332453119 +263000 ekin = 0.330131107619666 | erot = 0.58154128199589 | epot = -15.5541056350029 | etot = -14.6424332453873 +264000 ekin = 0.346943319973835 | erot = 0.614796773442864 | epot = -15.6041733388843 | etot = -14.6424332454676 +265000 ekin = 0.36203307825833 | erot = 0.649322794992431 | epot = -15.6537891188012 | etot = -14.6424332455505 +266000 ekin = 0.374977027500473 | erot = 0.684232889055386 | epot = -15.7016431621889 | etot = -14.6424332456331 +267000 ekin = 0.385377045185273 | erot = 0.718621072058621 | epot = -15.7464313629566 | etot = -14.6424332457127 +268000 ekin = 0.392875374680177 | erot = 0.751590369461549 | epot = -15.7868989899282 | etot = -14.6424332457865 +269000 ekin = 0.397170471139152 | erot = 0.782279784272065 | epot = -15.8218835012632 | etot = -14.6424332458519 +270000 ekin = 0.398032662028036 | erot = 0.809888771673587 | epot = -15.8503546796086 | etot = -14.642433245907 +271000 ekin = 0.395318487598681 | erot = 0.833698516709737 | epot = -15.8714502502579 | etot = -14.6424332459495 +272000 ekin = 0.388982474352113 | erot = 0.853089551908481 | epot = -15.8845052722386 | etot = -14.642433245978 +273000 ekin = 0.379085147931406 | erot = 0.867555470405084 | epot = -15.8890738643282 | etot = -14.6424332459917 +274000 ekin = 0.36579632219322 | erot = 0.876712662629334 | epot = -15.8849422308128 | etot = -14.6424332459903 +275000 ekin = 0.349393082921511 | erot = 0.880306121913819 | epot = -15.8721324508092 | etot = -14.6424332459739 +276000 ekin = 0.330252358905648 | erot = 0.878211432148985 | epot = -15.8508970369982 | etot = -14.6424332459435 +277000 ekin = 0.308838461220188 | erot = 0.870433084876957 | epot = -15.8217047919976 | etot = -14.6424332459005 +278000 ekin = 0.285686394604086 | erot = 0.857099294885159 | epot = -15.7852189353358 | etot = -14.6424332458466 +279000 ekin = 0.261382042766412 | erot = 0.838453513181032 | epot = -15.7422688017312 | etot = -14.6424332457837 +280000 ekin = 0.23654047332595 | erot = 0.814842890587961 | epot = -15.6938166096284 | etot = -14.6424332457145 +281000 ekin = 0.211783602608016 | erot = 0.78670403285839 | epot = -15.6409208811076 | etot = -14.6424332456411 +282000 ekin = 0.187718337271894 | erot = 0.754546508157669 | epot = -15.5846980909958 | etot = -14.6424332455662 +283000 ekin = 0.164916115090795 | erot = 0.718934708845181 | epot = -15.5262840694281 | etot = -14.6424332454921 +284000 ekin = 0.143894549221715 | erot = 0.680468811939352 | epot = -15.4667966065823 | etot = -14.6424332454213 +285000 ekin = 0.125101678372295 | erot = 0.639765701847641 | epot = -15.4073006255757 | etot = -14.6424332453557 +286000 ekin = 0.108903164107394 | erot = 0.597440790010453 | epot = -15.3487771994148 | etot = -14.6424332452969 +287000 ekin = 0.0955726645551815 | erot = 0.554091668604978 | epot = -15.2920975784066 | etot = -14.6424332452464 +288000 ekin = 0.0852855448006968 | erot = 0.510284456822097 | epot = -15.2380032468277 | etot = -14.6424332452049 +289000 ekin = 0.07811604131029 | erot = 0.466543535623142 | epot = -15.1870928221065 | etot = -14.6424332451731 +290000 ekin = 0.0740379578618433 | erot = 0.423345127589082 | epot = -15.1398163306018 | etot = -14.6424332451509 +291000 ekin = 0.072928910063375 | erot = 0.381114879437431 | epot = -15.0964770346385 | etot = -14.6424332451377 +292000 ekin = 0.0745780357927571 | erot = 0.340229271737873 | epot = -15.0572405526631 | etot = -14.6424332451325 +293000 ekin = 0.0786969407539254 | erot = 0.301020346548472 | epot = -15.0221505324365 | etot = -14.6424332451341 +294000 ekin = 0.0849334564702411 | erot = 0.263782947588667 | epot = -14.9911496491996 | etot = -14.6424332451407 +295000 ekin = 0.0928875723607584 | erot = 0.228783448806939 | epot = -14.9641042663184 | etot = -14.6424332451507 +296000 ekin = 0.102128697507195 | erot = 0.19626884038738 | epot = -14.9408307830571 | etot = -14.6424332451625 +297000 ekin = 0.112213252496717 | erot = 0.166475068218863 | epot = -14.9211215658901 | etot = -14.6424332451745 +298000 ekin = 0.122701527066801 | erot = 0.139633685446912 | epot = -14.9047684576991 | etot = -14.6424332451854 +299000 ekin = 0.13317279291057 | erot = 0.115976150690173 | epot = -14.8915821887951 | etot = -14.6424332451943 +300000 ekin = 0.143237839707087 | erot = 0.0957354521215326 | epot = -14.8814065370293 | etot = -14.6424332452007 +301000 ekin = 0.152548387988438 | erot = 0.0791450908732747 | epot = -14.8741267240661 | etot = -14.6424332452044 +302000 ekin = 0.160803184299453 | erot = 0.0664357608561943 | epot = -14.8696721903613 | etot = -14.6424332452057 +303000 ekin = 0.167750948486611 | erot = 0.0578302677257495 | epot = -14.868014461417 | etot = -14.6424332452046 +304000 ekin = 0.173190665587053 | erot = 0.0535373136372916 | epot = -14.8691612244265 | etot = -14.6424332452022 +305000 ekin = 0.176969952948865 | erot = 0.0537447402909072 | epot = -14.8731479384385 | etot = -14.6424332451988 +306000 ekin = 0.178982363290529 | erot = 0.0586126977876584 | epot = -14.8800283062732 | etot = -14.642433245195 +307000 ekin = 0.179164502944002 | erot = 0.0682670321056827 | epot = -14.8898647802413 | etot = -14.6424332451916 +308000 ekin = 0.177493763288021 | erot = 0.0827930029186529 | epot = -14.9027200113955 | etot = -14.6424332451889 +309000 ekin = 0.173987301150961 | erot = 0.102229291870645 | epot = -14.9186498382089 | etot = -14.6424332451873 +310000 ekin = 0.168702678647172 | erot = 0.126562162216051 | epot = -14.9376980860502 | etot = -14.642433245187 +311000 ekin = 0.16174029700891 | erot = 0.155719593406526 | epot = -14.9598931356034 | etot = -14.642433245188 +312000 ekin = 0.15324744012492 | erot = 0.189565237977728 | epot = -14.985245923293 | etot = -14.6424332451904 +313000 ekin = 0.14342338999696 | erot = 0.227892126760383 | epot = -15.0137487619518 | etot = -14.6424332451944 +314000 ekin = 0.132524706018464 | erot = 0.270416174780403 | epot = -15.0453741259986 | etot = -14.6424332451998 +315000 ekin = 0.120869409552541 | erot = 0.31676970828902 | epot = -15.0800723630488 | etot = -14.6424332452072 +316000 ekin = 0.108838546104728 | erot = 0.366495437994318 | epot = -15.1177672293161 | etot = -14.642433245217 +317000 ekin = 0.0968734934277246 | erot = 0.419041536809129 | epot = -15.1583482754668 | etot = -14.6424332452299 +318000 ekin = 0.0854675378549793 | erot = 0.47375872576408 | epot = -15.2016595088657 | etot = -14.6424332452467 +319000 ekin = 0.0751507271451901 | erot = 0.529900497448216 | epot = -15.247484469862 | etot = -14.6424332452686 +320000 ekin = 0.0664678443364345 | erot = 0.586627760739854 | epot = -15.2955288503729 | etot = -14.6424332452966 +321000 ekin = 0.0599504590563252 | erot = 0.643019202691537 | epot = -15.3454029070798 | etot = -14.6424332453319 +322000 ekin = 0.0560852142800011 | erot = 0.698088453267024 | epot = -15.3966069129217 | etot = -14.6424332453747 +323000 ekin = 0.0552815181248971 | erot = 0.750808639916102 | epot = -15.4485234034659 | etot = -14.6424332454249 +324000 ekin = 0.057842325520568 | erot = 0.800144112657426 | epot = -15.5004196836595 | etot = -14.6424332454815 +325000 ekin = 0.0639414864634492 | erot = 0.845088070114938 | epot = -15.5514628021208 | etot = -14.6424332455424 +326000 ekin = 0.0736101694210054 | erot = 0.884703689967212 | epot = -15.6007471049934 | etot = -14.6424332456052 +327000 ekin = 0.0867333560896964 | erot = 0.91816541981297 | epot = -15.6473320215697 | etot = -14.642433245667 +328000 ekin = 0.103055779603987 | erot = 0.944796600223873 | epot = -15.6902856255527 | etot = -14.6424332457249 +329000 ekin = 0.12219544617078 | erot = 0.964099781594463 | epot = -15.7287284735416 | etot = -14.6424332457764 +330000 ekin = 0.143662406710238 | erot = 0.975776996237359 | epot = -15.7618726487672 | etot = -14.6424332458196 +331000 ekin = 0.166880785133575 | erot = 0.979738667517989 | epot = -15.7890526985047 | etot = -14.6424332458532 +332000 ekin = 0.191212923969923 | erot = 0.976101405902871 | epot = -15.8097475757491 | etot = -14.6424332458763 +333000 ekin = 0.215985355319577 | erot = 0.965176233539036 | epot = -15.8235948347474 | etot = -14.6424332458887 +334000 ekin = 0.240516656831147 | erot = 0.947449485112495 | epot = -15.8303993878336 | etot = -14.64243324589 +335000 ekin = 0.264146896086235 | erot = 0.923558676868035 | epot = -15.8301388188342 | etot = -14.6424332458799 +336000 ekin = 0.286267467754231 | erot = 0.894265184760612 | epot = -15.8229658983734 | etot = -14.6424332458586 +337000 ekin = 0.306349134750088 | erot = 0.860424939336672 | epot = -15.809207319913 | etot = -14.6424332458262 +338000 ekin = 0.323965497674696 | erot = 0.822957838322753 | epot = -15.7893565817813 | etot = -14.6424332457838 +339000 ekin = 0.338809250788985 | erot = 0.782816380150479 | epot = -15.7640588766724 | etot = -14.6424332457329 +340000 ekin = 0.35069944423374 | erot = 0.740954141303117 | epot = -15.7340868312125 | etot = -14.6424332456757 +341000 ekin = 0.359579293536495 | erot = 0.698295027831847 | epot = -15.700307566983 | etot = -14.6424332456147 +342000 ekin = 0.365505462154926 | erot = 0.655704542034982 | epot = -15.6636432497426 | etot = -14.6424332455527 +343000 ekin = 0.368630832661383 | erot = 0.613964463465552 | epot = -15.6250285416195 | etot = -14.6424332454926 +344000 ekin = 0.369183369589215 | erot = 0.573752273080787 | epot = -15.5853688881069 | etot = -14.6424332454369 +345000 ekin = 0.367443732824289 | erot = 0.535626361233146 | epot = -15.5455033394448 | etot = -14.6424332453874 +346000 ekin = 0.36372393313177 | erot = 0.500017626276193 | epot = -15.5061748047535 | etot = -14.6424332453455 +347000 ekin = 0.358348705277679 | erot = 0.467227585427262 | epot = -15.4680095360169 | etot = -14.642433245312 +348000 ekin = 0.351640582954838 | erot = 0.437432666908102 | epot = -15.4315064951499 | etot = -14.642433245287 +349000 ekin = 0.343909024694815 | erot = 0.410693986169929 | epot = -15.3970362561344 | etot = -14.6424332452696 +350000 ekin = 0.335443435968793 | erot = 0.386971649880727 | epot = -15.3648483311092 | etot = -14.6424332452597 +351000 ekin = 0.326509584093778 | erot = 0.366142474251511 | epot = -15.3350853036005 | etot = -14.6424332452552 +352000 ekin = 0.317348699022207 | erot = 0.34801993040111 | epot = -15.3078018746784 | etot = -14.6424332452551 +353000 ekin = 0.30817846664876 | erot = 0.332375117501944 | epot = -15.2829868294085 | etot = -14.6424332452578 +354000 ekin = 0.299195119854399 | erot = 0.318957598139001 | epot = -15.2605859632553 | etot = -14.6424332452619 +355000 ekin = 0.290575888248862 | erot = 0.307515001370356 | epot = -15.2405241348854 | etot = -14.6424332452662 +356000 ekin = 0.282481160312497 | erot = 0.29781040621721 | epot = -15.2227248117992 | etot = -14.6424332452695 +357000 ekin = 0.275055828993789 | erot = 0.289636664277857 | epot = -15.2071257385429 | etot = -14.6424332452713 +358000 ekin = 0.26842942725494 | erot = 0.282827006912222 | epot = -15.1936896794383 | etot = -14.6424332452711 +359000 ekin = 0.262714810201762 | erot = 0.277261507858003 | epot = -15.1824095633288 | etot = -14.642433245269 +360000 ekin = 0.258005302569436 | erot = 0.272869227748658 | epot = -15.1733077755836 | etot = -14.6424332452655 +361000 ekin = 0.254370400621781 | erot = 0.269626137802017 | epot = -15.1664297836851 | etot = -14.6424332452613 +362000 ekin = 0.251850290178651 | erot = 0.267549186087959 | epot = -15.1618327215239 | etot = -14.6424332452573 +363000 ekin = 0.250449609862751 | erot = 0.266687109597485 | epot = -15.159569964715 | etot = -14.6424332452548 +364000 ekin = 0.250131041863336 | erot = 0.267108788857729 | epot = -15.1596730759762 | etot = -14.6424332452551 +365000 ekin = 0.250809442162066 | erot = 0.268890073928026 | epot = -15.1621327613494 | etot = -14.6424332452593 +366000 ekin = 0.25234731876335 | erot = 0.272100073006091 | epot = -15.1668806370379 | etot = -14.6424332452684 +367000 ekin = 0.254552520178511 | erot = 0.276787886819413 | epot = -15.1737736522811 | etot = -14.6424332452832 +368000 ekin = 0.257178996153298 | erot = 0.282970699523766 | epot = -15.1825829409812 | etot = -14.6424332453042 +369000 ekin = 0.259931424908708 | erot = 0.29062401114344 | epot = -15.1929886813832 | etot = -14.642433245331 +370000 ekin = 0.262474349326632 | erot = 0.299674631814998 | epot = -15.2045822265049 | etot = -14.6424332453633 +371000 ekin = 0.264446209428301 | erot = 0.309996869297344 | epot = -15.2168763241253 | etot = -14.6424332453996 +372000 ekin = 0.265478281861433 | erot = 0.321412142686654 | epot = -15.2293236699864 | etot = -14.6424332454383 +373000 ekin = 0.265218028290041 | erot = 0.333692059448718 | epot = -15.2413433332161 | etot = -14.6424332454774 +374000 ekin = 0.26335572124772 | erot = 0.346564809671271 | epot = -15.2523537764331 | etot = -14.6424332455141 +375000 ekin = 0.259652497500777 | erot = 0.359724567998165 | epot = -15.2618103110451 | etot = -14.6424332455462 +376000 ekin = 0.253967268934319 | erot = 0.372843454384699 | epot = -15.2692439688902 | etot = -14.6424332455711 +377000 ekin = 0.246279333497663 | erot = 0.385585491299193 | epot = -15.2742980703837 | etot = -14.6424332455868 +378000 ekin = 0.236703249874173 | erot = 0.397621906702965 | epot = -15.2767584021691 | etot = -14.642433245592 +379000 ekin = 0.22549275694072 | erot = 0.408647066936832 | epot = -15.2765730694637 | etot = -14.6424332455862 +380000 ekin = 0.213031377534934 | erot = 0.418394279001949 | epot = -15.2738589021069 | etot = -14.64243324557 +381000 ekin = 0.19980887731166 | erot = 0.426650676217107 | epot = -15.2688927990735 | etot = -14.6424332455448 +382000 ekin = 0.186384809014969 | erot = 0.433270396060972 | epot = -15.2620884505889 | etot = -14.642433245513 +383000 ekin = 0.173342616140343 | erot = 0.4381852790555 | epot = -15.2539611406731 | etot = -14.6424332454773 +384000 ekin = 0.161239700828087 | erot = 0.441412371407271 | epot = -15.2450853176757 | etot = -14.6424332454403 +385000 ekin = 0.15055995464474 | erot = 0.443057612556821 | epot = -15.2360508126064 | etot = -14.6424332454049 +386000 ekin = 0.141675129696877 | erot = 0.443315241526503 | epot = -15.2274236165962 | etot = -14.6424332453728 +387000 ekin = 0.134820015696259 | erot = 0.442462667351556 | epot = -15.2197159283931 | etot = -14.6424332453452 +388000 ekin = 0.130083976412379 | erot = 0.44085081351593 | epot = -15.2133680352507 | etot = -14.6424332453224 +389000 ekin = 0.12741857023722 | erot = 0.43889024628032 | epot = -15.2087420618216 | etot = -14.6424332453041 +390000 ekin = 0.126658423092956 | erot = 0.43703370208669 | epot = -15.2061253704692 | etot = -14.6424332452895 +391000 ekin = 0.127550804261056 | erot = 0.435755902066133 | epot = -15.2057399516053 | etot = -14.6424332452781 +392000 ekin = 0.129788752936039 | erot = 0.435531744058152 | epot = -15.2077537422634 | etot = -14.6424332452692 +393000 ekin = 0.133043055316541 | erot = 0.43681406507717 | epot = -15.2122903656559 | etot = -14.6424332452622 +394000 ekin = 0.136989561466299 | erot = 0.440012156509965 | epot = -15.2194349632336 | etot = -14.6424332452574 +395000 ekin = 0.141329833042564 | erot = 0.445472096884898 | epot = -15.2292351751821 | etot = -14.6424332452547 +396000 ekin = 0.145804542777373 | erot = 0.45345976764831 | epot = -15.2416975556805 | etot = -14.6424332452548 +397000 ekin = 0.150200153188676 | erot = 0.464147173461378 | epot = -15.2567805719085 | etot = -14.6424332452585 +398000 ekin = 0.154350089766152 | erot = 0.477602441558481 | epot = -15.2743857765906 | etot = -14.642433245266 +399000 ekin = 0.158131920622366 | erot = 0.493783661155649 | epot = -15.2943488270562 | etot = -14.6424332452782 +400000 ekin = 0.161462056173796 | erot = 0.512536568006325 | epot = -15.3164318694755 | etot = -14.6424332452953 +401000 ekin = 0.164289301181072 | erot = 0.533595989002473 | epot = -15.3403185355012 | etot = -14.6424332453177 +402000 ekin = 0.166588323050693 | erot = 0.556590928839834 | epot = -15.3656124972355 | etot = -14.642433245345 +403000 ekin = 0.168353810379696 | erot = 0.581053183644485 | epot = -15.3918402394011 | etot = -14.6424332453769 +404000 ekin = 0.169595821301193 | erot = 0.606429376023291 | epot = -15.4184584427372 | etot = -14.6424332454127 +405000 ekin = 0.170336578562018 | erot = 0.63209629254071 | epot = -15.444866116554 | etot = -14.6424332454513 +406000 ekin = 0.170608761978812 | erot = 0.65737934451496 | epot = -15.4704213519851 | etot = -14.6424332454913 +407000 ekin = 0.170455178567329 | erot = 0.681573854094723 | epot = -15.4944622781935 | etot = -14.6424332455315 +408000 ekin = 0.169929554809759 | erot = 0.703968692151394 | epot = -15.5163314925311 | etot = -14.64243324557 +409000 ekin = 0.169098093451394 | erot = 0.723871579521683 | epot = -15.5354029185781 | etot = -14.6424332456051 +410000 ekin = 0.168041369040759 | erot = 0.740635137248624 | epot = -15.5511097519242 | etot = -14.6424332456348 +411000 ekin = 0.166856102809036 | erot = 0.753682569971393 | epot = -15.5629719184382 | etot = -14.6424332456577 +412000 ekin = 0.165656359033239 | erot = 0.762531725093238 | epot = -15.5706213297988 | etot = -14.6424332456724 +413000 ekin = 0.164573741711749 | erot = 0.766816218739624 | epot = -15.5738232061291 | etot = -14.6424332456777 +414000 ekin = 0.163756240957875 | erot = 0.766302377571564 | epot = -15.5724918642026 | etot = -14.6424332456732 +415000 ekin = 0.163365479945837 | erot = 0.76090092022446 | epot = -15.5666996458289 | etot = -14.6424332456586 +416000 ekin = 0.16357224009456 | erot = 0.750672586698944 | epot = -15.556678072428 | etot = -14.6424332456345 +417000 ekin = 0.164550286199954 | erot = 0.7358272978906 | epot = -15.5428108296923 | etot = -14.6424332456018 +418000 ekin = 0.166468663393413 | erot = 0.716716857299939 | epot = -15.5256187662552 | etot = -14.6424332455618 +419000 ekin = 0.169482781127082 | erot = 0.693821649098591 | epot = -15.5057376757421 | etot = -14.6424332455164 +420000 ekin = 0.173724722667737 | erot = 0.66773219168281 | epot = -15.4838901598182 | etot = -14.6424332454677 +421000 ekin = 0.179293310761201 | erot = 0.639126725581016 | epot = -15.4608532817598 | etot = -14.6424332454176 +422000 ekin = 0.18624451452154 | erot = 0.608746211198834 | epot = -15.437423971089 | etot = -14.6424332453687 +423000 ekin = 0.194582798147166 | erot = 0.577368165576623 | epot = -15.4143842090466 | etot = -14.6424332453228 +424000 ekin = 0.204253993032127 | erot = 0.545780680985215 | epot = -15.3924679192995 | etot = -14.6424332452822 +425000 ekin = 0.215140228919709 | erot = 0.514757766830984 | epot = -15.3723312409989 | etot = -14.6424332452482 +426000 ekin = 0.227057395200028 | erot = 0.485036881514174 | epot = -15.354527521936 | etot = -14.6424332452218 +427000 ekin = 0.239755526228602 | erot = 0.457299221560653 | epot = -15.3394879929934 | etot = -14.6424332452042 +428000 ekin = 0.252922416271923 | erot = 0.432153058134052 | epot = -15.3275087196016 | etot = -14.6424332451956 +429000 ekin = 0.266190667181531 | erot = 0.410120192007372 | epot = -15.3187441043849 | etot = -14.642433245196 +430000 ekin = 0.279148248287616 | erot = 0.391625457761957 | epot = -15.3132069512549 | etot = -14.6424332452053 +431000 ekin = 0.291352495295092 | erot = 0.376989149810484 | epot = -15.3107748903279 | etot = -14.6424332452223 +432000 ekin = 0.302347287571197 | erot = 0.366422254466197 | epot = -15.311202787284 | etot = -14.6424332452466 +433000 ekin = 0.311682921771834 | erot = 0.360024429012416 | epot = -15.3141405960599 | etot = -14.6424332452756 +434000 ekin = 0.318937954387398 | erot = 0.357784738270779 | epot = -15.3191559379664 | etot = -14.6424332453082 +435000 ekin = 0.323742037714837 | erot = 0.359585207272863 | epot = -15.3257604903308 | etot = -14.6424332453431 +436000 ekin = 0.325798554031316 | erot = 0.365207245305789 | epot = -15.3334390447156 | etot = -14.6424332453785 +437000 ekin = 0.324905697097303 | erot = 0.374340922349983 | epot = -15.3416798648586 | etot = -14.6424332454113 +438000 ekin = 0.320974589858357 | erot = 0.386596930160468 | epot = -15.3500047654588 | etot = -14.64243324544 +439000 ekin = 0.314043077746361 | erot = 0.401520852185505 | epot = -15.3579971753956 | etot = -14.6424332454637 +440000 ekin = 0.304283988020539 | erot = 0.41860913221399 | epot = -15.3653263657148 | etot = -14.6424332454802 +441000 ekin = 0.292006859111611 | erot = 0.437325916193047 | epot = -15.3717660207934 | etot = -14.6424332454888 +442000 ekin = 0.277652365815072 | erot = 0.457119792518877 | epot = -15.3772054038232 | etot = -14.6424332454893 +443000 ekin = 0.261778853590747 | erot = 0.477439412175799 | epot = -15.3816515112488 | etot = -14.6424332454822 +444000 ekin = 0.245040553434245 | erot = 0.497747053376455 | epot = -15.3852208522799 | etot = -14.6424332454692 +445000 ekin = 0.22815726042029 | erot = 0.517529408202492 | epot = -15.3881199140742 | etot = -14.6424332454515 +446000 ekin = 0.211875681729375 | erot = 0.536305196856599 | epot = -15.3906141240179 | etot = -14.6424332454319 +447000 ekin = 0.196923472681452 | erot = 0.553629632753464 | epot = -15.3929863508487 | etot = -14.6424332454138 +448000 ekin = 0.183958277880794 | erot = 0.569096233371 | epot = -15.3954877566523 | etot = -14.6424332454005 +449000 ekin = 0.173515771313211 | erot = 0.582336947151656 | epot = -15.3982859638601 | etot = -14.6424332453953 +450000 ekin = 0.16596236119942 | erot = 0.593021970145928 | epot = -15.4014175767459 | etot = -14.6424332454006 +451000 ekin = 0.161459280835239 | erot = 0.600860851249481 | epot = -15.4047533775022 | etot = -14.6424332454175 +452000 ekin = 0.159944578253891 | erot = 0.605606408076383 | epot = -15.4079842317757 | etot = -14.6424332454454 +453000 ekin = 0.161137653115343 | erot = 0.607062496368097 | epot = -15.410633394965 | etot = -14.6424332454815 +454000 ekin = 0.164567591513362 | erot = 0.605095779306141 | epot = -15.4120966163413 | etot = -14.6424332455218 +455000 ekin = 0.169622334209561 | erot = 0.599650455421321 | epot = -15.4117060351916 | etot = -14.6424332455607 +456000 ekin = 0.175611802350685 | erot = 0.590763702894581 | epot = -15.4088087508385 | etot = -14.6424332455932 +457000 ekin = 0.181835621982265 | erot = 0.578578749363229 | epot = -15.40284761696 | etot = -14.6424332456146 +458000 ekin = 0.187645727030889 | erot = 0.563352302649372 | epot = -15.3934312753016 | etot = -14.6424332456214 +459000 ekin = 0.192495880384907 | erot = 0.54545371714964 | epot = -15.380382843147 | etot = -14.6424332456124 +460000 ekin = 0.195973381637234 | erot = 0.525354597712022 | epot = -15.3637612249374 | etot = -14.6424332455881 +461000 ekin = 0.197811920991222 | erot = 0.503609203464283 | epot = -15.3438543700064 | etot = -14.6424332455509 +462000 ekin = 0.197887724919133 | erot = 0.480827560284776 | epot = -15.3211485307076 | etot = -14.6424332455037 +463000 ekin = 0.196203198485172 | erot = 0.457644248439133 | epot = -15.2962806923751 | etot = -14.6424332454508 +464000 ekin = 0.192863034125905 | erot = 0.434686220431894 | epot = -15.2699824999537 | etot = -14.6424332453959 +465000 ekin = 0.188047435822221 | erot = 0.412542760094015 | epot = -15.2430234412586 | etot = -14.6424332453423 +466000 ekin = 0.181986107552773 | erot = 0.39174001067487 | epot = -15.2161593635207 | etot = -14.642433245293 +467000 ekin = 0.174935400197984 | erot = 0.372721626737719 | epot = -15.1900902721857 | etot = -14.64243324525 +468000 ekin = 0.167159826102143 | erot = 0.355836258353913 | epot = -15.1654293296704 | etot = -14.6424332452144 +469000 ekin = 0.158918218022589 | erot = 0.34133189076746 | epot = -15.1426833539768 | etot = -14.6424332451868 +470000 ekin = 0.150454185653206 | erot = 0.329356584635659 | epot = -15.1222440154559 | etot = -14.642433245167 +471000 ekin = 0.141990180749416 | erot = 0.319964871778407 | epot = -15.1043882976824 | etot = -14.6424332451545 +472000 ekin = 0.13372435386821 | erot = 0.313128906246327 | epot = -15.089286505263 | etot = -14.6424332451484 +473000 ekin = 0.12582939810187 | erot = 0.308753392325055 | epot = -15.0770160355743 | etot = -14.6424332451474 +474000 ekin = 0.118452666363187 | erot = 0.306693264414364 | epot = -15.0675791759277 | etot = -14.6424332451502 +475000 ekin = 0.111716976218892 | erot = 0.306773053291038 | epot = -15.0609232746652 | etot = -14.6424332451553 +476000 ekin = 0.105721655633223 | erot = 0.308806833537935 | epot = -15.0569617343327 | etot = -14.6424332451616 +477000 ekin = 0.100543523675713 | erot = 0.312617617130682 | epot = -15.055594385974 | etot = -14.6424332451676 +478000 ekin = 0.0962376398644524 | erot = 0.31805505563592 | epot = -15.0567259406729 | etot = -14.6424332451726 +479000 ekin = 0.0928377950023796 | erot = 0.325010357031072 | epot = -15.0602813972091 | etot = -14.6424332451757 +480000 ekin = 0.0903568546344123 | erot = 0.333427427764652 | epot = -15.0662175275756 | etot = -14.6424332451766 +481000 ekin = 0.0887871989354825 | erot = 0.343309423711621 | epot = -15.074529867822 | etot = -14.6424332451749 +482000 ekin = 0.0881016191313879 | erot = 0.354720133059457 | epot = -15.085254997362 | etot = -14.6424332451711 +483000 ekin = 0.0882551127429667 | erot = 0.367779908275293 | epot = -15.0984682661837 | etot = -14.6424332451655 +484000 ekin = 0.0891880440123837 | erot = 0.382656193510863 | epot = -15.1142774826819 | etot = -14.6424332451586 +485000 ekin = 0.0908310739090695 | erot = 0.399549033149904 | epot = -15.1328133522102 | etot = -14.6424332451512 +486000 ekin = 0.0931120890965809 | erot = 0.418672269926982 | epot = -15.1542176041678 | etot = -14.6424332451442 +487000 ekin = 0.0959650526362282 | erot = 0.440231422324969 | epot = -15.1786297200997 | etot = -14.6424332451385 +488000 ekin = 0.09934026138313 | erot = 0.464399451388414 | epot = -15.2061729579063 | etot = -14.6424332451348 +489000 ekin = 0.103214957393528 | erot = 0.491291775407016 | epot = -15.2369399779348 | etot = -14.6424332451343 +490000 ekin = 0.107602676592561 | erot = 0.520941965501655 | epot = -15.2709778872321 | etot = -14.6424332451379 +491000 ekin = 0.112559247659633 | erot = 0.553279563919971 | epot = -15.3082720567263 | etot = -14.6424332451467 +492000 ekin = 0.118183136718381 | erot = 0.588111425310919 | epot = -15.3487278071915 | etot = -14.6424332451622 +493000 ekin = 0.124608040121107 | erot = 0.625107908280808 | epot = -15.3921491935878 | etot = -14.6424332451858 +494000 ekin = 0.131986393307421 | erot = 0.663795156036237 | epot = -15.4382147945631 | etot = -14.6424332452194 +495000 ekin = 0.140463823895351 | erot = 0.703554605722113 | epot = -15.4864516748821 | etot = -14.6424332452647 +496000 ekin = 0.150146408031555 | erot = 0.743630741562816 | epot = -15.5362103949171 | etot = -14.6424332453228 +497000 ekin = 0.161064579067727 | erot = 0.783147917316502 | epot = -15.5866457417786 | etot = -14.6424332453944 +498000 ekin = 0.173139219154636 | erot = 0.821136754971001 | epot = -15.6367092196045 | etot = -14.6424332454789 +499000 ekin = 0.186156317831577 | erot = 0.856570103854305 | epot = -15.6851596672597 | etot = -14.6424332455738 +500000 ekin = 0.199756195068125 | erot = 0.888407758271075 | epot = -15.7305971990145 | etot = -14.6424332456753 +501000 ekin = 0.213441517837528 | erot = 0.915648078729389 | epot = -15.7715228423447 | etot = -14.6424332457778 +502000 ekin = 0.226605416599141 | erot = 0.93738343364528 | epot = -15.8064220961188 | etot = -14.6424332458744 +503000 ekin = 0.238577508979596 | erot = 0.952855183120654 | epot = -15.833865938058 | etot = -14.6424332459578 +504000 ekin = 0.24868234701908 | erot = 0.961503066783773 | epot = -15.852618659824 | etot = -14.6424332460212 +505000 ekin = 0.256302488972939 | erot = 0.96300365636181 | epot = -15.8617393913938 | etot = -14.6424332460591 +506000 ekin = 0.26093758314799 | erot = 0.957293217915516 | epot = -15.8606640471316 | etot = -14.6424332460681 +507000 ekin = 0.262251679303339 | erot = 0.944571918253385 | epot = -15.8492568436041 | etot = -14.6424332460474 +508000 ekin = 0.260103184115661 | erot = 0.92528856492912 | epot = -15.8278249950432 | etot = -14.6424332459984 +509000 ekin = 0.254554875284732 | erot = 0.900107536932478 | epot = -15.7970956581425 | etot = -14.6424332459253 +510000 ekin = 0.245864483352381 | erot = 0.86986171798002 | epot = -15.7581594471659 | etot = -14.6424332458335 +511000 ekin = 0.234458914530907 | erot = 0.835496660121178 | epot = -15.7123888203816 | etot = -14.6424332457296 +512000 ekin = 0.220896820243755 | erot = 0.798011684060757 | epot = -15.6613417499247 | etot = -14.6424332456202 +513000 ekin = 0.205824805091356 | erot = 0.758403224573394 | epot = -15.6066612751765 | etot = -14.6424332455118 +514000 ekin = 0.189932244119312 | erot = 0.717614706855625 | epot = -15.5499801963846 | etot = -14.6424332454096 +515000 ekin = 0.173908748202557 | erot = 0.676495918868222 | epot = -15.4928379123889 | etot = -14.6424332453181 +516000 ekin = 0.158407108511411 | erot = 0.63577351602134 | epot = -15.4366138697731 | etot = -14.6424332452404 +517000 ekin = 0.144013350185933 | erot = 0.596033149114553 | epot = -15.3824797444789 | etot = -14.6424332451784 +518000 ekin = 0.131224514119668 | erot = 0.55771282568585 | epot = -15.3313705849382 | etot = -14.6424332451327 +519000 ekin = 0.120434042407116 | erot = 0.521106495595107 | epot = -15.2839737831051 | etot = -14.6424332451028 +520000 ekin = 0.111924165177635 | erot = 0.486376443197646 | epot = -15.240733853463 | etot = -14.6424332450877 +521000 ekin = 0.105864424816456 | erot = 0.453572806058813 | epot = -15.2018704759605 | etot = -14.6424332450853 +522000 ekin = 0.102315362067633 | erot = 0.422658367130362 | epot = -15.1674069742913 | etot = -14.6424332450933 +523000 ekin = 0.101236366465094 | erot = 0.393536647096269 | epot = -15.1372062586706 | etot = -14.6424332451092 +524000 ekin = 0.102496717236358 | erot = 0.366081244307823 | epot = -15.1110112066744 | etot = -14.6424332451302 +525000 ekin = 0.105888887335355 | erot = 0.340164343214516 | epot = -15.0884864757035 | etot = -14.6424332451536 +526000 ekin = 0.111143247849968 | erot = 0.315682368378613 | epot = -15.0692588614059 | etot = -14.6424332451774 +527000 ekin = 0.117943398961207 | erot = 0.292576937806905 | epot = -15.0529535819675 | etot = -14.6424332451994 +528000 ekin = 0.125941474254371 | erot = 0.270849598243589 | epot = -15.0392243177162 | etot = -14.6424332452183 +529000 ekin = 0.134772916008756 | erot = 0.250569317238961 | epot = -15.0277754784808 | etot = -14.642433245233 +530000 ekin = 0.144070383401965 | erot = 0.231872340651302 | epot = -15.0183759692967 | etot = -14.6424332452434 +531000 ekin = 0.153476601968781 | erot = 0.214954741433939 | epot = -15.0108645886523 | etot = -14.6424332452495 +532000 ekin = 0.162656054076991 | erot = 0.200058697647332 | epot = -15.0051479969763 | etot = -14.642433245252 +533000 ekin = 0.171305419079578 | erot = 0.18745414318241 | epot = -15.0011928075133 | etot = -14.6424332452513 +534000 ekin = 0.179162595538559 | erot = 0.177417842692309 | epot = -14.9990136834797 | etot = -14.6424332452488 +535000 ekin = 0.186014006484955 | erot = 0.17021209444076 | epot = -14.9986593461708 | etot = -14.6424332452451 +536000 ekin = 0.191699759238898 | erot = 0.166065149224471 | epot = -15.0001981537044 | etot = -14.642433245241 +537000 ekin = 0.196116169930243 | erot = 0.165155084977473 | epot = -15.003704500145 | etot = -14.6424332452373 +538000 ekin = 0.199215220532696 | erot = 0.167598364569312 | epot = -15.0092468303365 | etot = -14.6424332452345 +539000 ekin = 0.20100070966893 | erot = 0.173443713615195 | epot = -15.0168776685174 | etot = -14.6424332452333 +540000 ekin = 0.201521164037735 | erot = 0.182671367030132 | epot = -15.0266257763018 | etot = -14.6424332452339 +541000 ekin = 0.200859940141596 | erot = 0.195197211440065 | epot = -15.0384903968184 | etot = -14.6424332452368 +542000 ekin = 0.199123298889485 | erot = 0.210880936221535 | epot = -15.0524374803529 | etot = -14.6424332452419 +543000 ekin = 0.196427519384798 | erot = 0.229537017788165 | epot = -15.0683977824221 | etot = -14.6424332452492 +544000 ekin = 0.192886294946265 | erot = 0.25094720200201 | epot = -15.0862667422075 | etot = -14.6424332452593 +545000 ekin = 0.188599710888656 | erot = 0.274873110236005 | epot = -15.1059060663961 | etot = -14.6424332452715 +546000 ekin = 0.18364604524401 | erot = 0.301067663120887 | epot = -15.1271469536507 | etot = -14.6424332452858 +547000 ekin = 0.178077473819964 | erot = 0.329284179376543 | epot = -15.1497948984983 | etot = -14.6424332453018 +548000 ekin = 0.171920510268456 | erot = 0.359282253787671 | epot = -15.1736360093753 | etot = -14.6424332453191 +549000 ekin = 0.165181670578856 | erot = 0.390829837836003 | epot = -15.1984447537518 | etot = -14.6424332453369 +550000 ekin = 0.15785840865594 | erot = 0.423701326923092 | epot = -15.2239929809337 | etot = -14.6424332453547 +551000 ekin = 0.149954809005835 | erot = 0.457671882722257 | epot = -15.2500599370996 | etot = -14.6424332453715 +552000 ekin = 0.141500835822419 | erot = 0.492508662666464 | epot = -15.2764427438757 | etot = -14.6424332453869 +553000 ekin = 0.132573145480449 | erot = 0.527960055130273 | epot = -15.3029664460107 | etot = -14.6424332453999 +554000 ekin = 0.123314645146749 | erot = 0.563744383275372 | epot = -15.3294922738325 | etot = -14.6424332454104 +555000 ekin = 0.113949270900195 | erot = 0.599539792628959 | epot = -15.3559223089471 | etot = -14.642433245418 +556000 ekin = 0.104788088804118 | erot = 0.634977129568407 | epot = -15.3821984637958 | etot = -14.6424332454232 +557000 ekin = 0.0962230654738397 | erot = 0.669637513728588 | epot = -15.4082938246296 | etot = -14.6424332454272 +558000 ekin = 0.0887059614381524 | erot = 0.703055990484034 | epot = -15.4341951973535 | etot = -14.6424332454313 +559000 ekin = 0.0827118847692362 | erot = 0.734732129426798 | epot = -15.4598772596337 | etot = -14.6424332454377 +560000 ekin = 0.0786899547209647 | erot = 0.764147748400966 | epot = -15.4852709485704 | etot = -14.6424332454485 +561000 ekin = 0.0770067720584792 | erot = 0.790791153077553 | epot = -15.5102311706015 | etot = -14.6424332454654 +562000 ekin = 0.0778911706718854 | erot = 0.814186471630276 | epot = -15.5345108877916 | etot = -14.6424332454895 +563000 ekin = 0.0813901113631692 | erot = 0.833925925483943 | epot = -15.5577492823672 | etot = -14.6424332455201 +564000 ekin = 0.0873448530183735 | erot = 0.849702302566485 | epot = -15.5794804011401 | etot = -14.6424332455553 +565000 ekin = 0.0953935152513606 | erot = 0.861338569497979 | epot = -15.5991653303409 | etot = -14.6424332455915 +566000 ekin = 0.105001366117363 | erot = 0.868811531658242 | epot = -15.6162461434002 | etot = -14.6424332456246 +567000 ekin = 0.11551478920907 | erot = 0.872266750929345 | epot = -15.6302147857879 | etot = -14.6424332456494 +568000 ekin = 0.126230320989268 | erot = 0.872022546762513 | epot = -15.6406861134138 | etot = -14.642433245662 +569000 ekin = 0.13646757520452 | erot = 0.868561781939776 | epot = -15.6474626028035 | etot = -14.6424332456592 +570000 ekin = 0.145634823228517 | erot = 0.862511177264942 | epot = -15.6505792461335 | etot = -14.6424332456401 +571000 ekin = 0.153278250259444 | erot = 0.85460899135856 | epot = -15.6503204872235 | etot = -14.6424332456055 +572000 ekin = 0.159109636953228 | erot = 0.845662918619192 | epot = -15.6472058011307 | etot = -14.6424332455583 +573000 ekin = 0.163011362016512 | erot = 0.836500892322368 | epot = -15.6419454998419 | etot = -14.642433245503 +574000 ekin = 0.165021239079037 | erot = 0.827918058207513 | epot = -15.6353725427317 | etot = -14.6424332454451 +575000 ekin = 0.165302195907189 | erot = 0.820623479706097 | epot = -15.6283589210035 | etot = -14.6424332453902 +576000 ekin = 0.164102988099436 | erot = 0.815190165400348 | epot = -15.6217263988437 | etot = -14.642433245344 +577000 ekin = 0.161716152385033 | erot = 0.812011817945282 | epot = -15.6161612156414 | etot = -14.6424332453111 +578000 ekin = 0.158438569369342 | erot = 0.811269345694562 | epot = -15.6121411603589 | etot = -14.642433245295 +579000 ekin = 0.154538688866582 | erot = 0.812909695779756 | epot = -15.609881629944 | etot = -14.6424332452977 +580000 ekin = 0.150232988451456 | erot = 0.816638977239882 | epot = -15.6093052110108 | etot = -14.6424332453195 +581000 ekin = 0.145672809811769 | erot = 0.821931135408107 | epot = -15.610037190579 | etot = -14.6424332453591 +582000 ekin = 0.140941476788221 | erot = 0.828052590347089 | epot = -15.6114273125489 | etot = -14.6424332454136 +583000 ekin = 0.136060602595884 | erot = 0.834102246891801 | epot = -15.6125960949663 | etot = -14.6424332454786 +584000 ekin = 0.131003759893416 | erot = 0.839065139153076 | epot = -15.6125021445954 | etot = -14.6424332455489 +585000 ekin = 0.125715216480047 | erot = 0.841876757443314 | epot = -15.610025219542 | etot = -14.6424332456187 +586000 ekin = 0.120131224766283 | erot = 0.841493945660697 | epot = -15.6040584161089 | etot = -14.6424332456819 +587000 ekin = 0.114201380569862 | erot = 0.836967317747552 | epot = -15.5936019440503 | etot = -14.6424332457329 +588000 ekin = 0.107907808224941 | erot = 0.82750959597709 | epot = -15.577850649969 | etot = -14.642433245767 +589000 ekin = 0.101280337908465 | erot = 0.812554260667714 | epot = -15.5562678443569 | etot = -14.6424332457808 +590000 ekin = 0.0944063548781498 | erot = 0.791799488415112 | epot = -15.5286390890655 | etot = -14.6424332457722 +591000 ekin = 0.0874345511051164 | erot = 0.765233519218438 | epot = -15.4951013160648 | etot = -14.6424332457413 +592000 ekin = 0.0805723392090151 | erot = 0.733139214281057 | epot = -15.4561447991796 | etot = -14.6424332456895 +593000 ekin = 0.0740771594091624 | erot = 0.696077455345293 | epot = -15.4125878603745 | etot = -14.6424332456201 +594000 ekin = 0.0682423089615835 | erot = 0.654850963355498 | epot = -15.3655265178546 | etot = -14.6424332455375 +595000 ekin = 0.0633782539035135 | erot = 0.610451848321739 | epot = -15.3162633476725 | etot = -14.6424332454472 +596000 ekin = 0.0597906540673872 | erot = 0.563997548399991 | epot = -15.2662214478226 | etot = -14.6424332453552 +597000 ekin = 0.0577565493651072 | erot = 0.516660644083797 | epot = -15.2168504387165 | etot = -14.6424332452676 +598000 ekin = 0.0575003158564822 | erot = 0.469598294353737 | epot = -15.1695318554 | etot = -14.6424332451897 +599000 ekin = 0.0591710965315271 | erot = 0.423886769451641 | epot = -15.1254911111098 | etot = -14.6424332451266 +600000 ekin = 0.0628234356919084 | erot = 0.380465849282374 | epot = -15.085722530056 | etot = -14.6424332450817 +601000 ekin = 0.0684027903404234 | erot = 0.340096852290236 | epot = -15.0509328876879 | etot = -14.6424332450572 +602000 ekin = 0.0757374499151454 | erot = 0.303336891510158 | epot = -15.0215075864789 | etot = -14.6424332450536 +603000 ekin = 0.0845381560125067 | erot = 0.270530726253859 | epot = -14.9975021273365 | etot = -14.6424332450701 +604000 ekin = 0.0944063594091286 | erot = 0.241820347964902 | epot = -14.9786599524778 | etot = -14.6424332451038 +605000 ekin = 0.10485156246129 | erot = 0.217171224792453 | epot = -14.9644560324042 | etot = -14.6424332451505 +606000 ekin = 0.115317556389963 | erot = 0.19641293035746 | epot = -14.9541637319522 | etot = -14.6424332452047 +607000 ekin = 0.125216580352814 | erot = 0.179290709848685 | epot = -14.9469405354619 | etot = -14.6424332452604 +608000 ekin = 0.133969542489555 | erot = 0.165523445158836 | epot = -14.9419262329593 | etot = -14.6424332453109 +609000 ekin = 0.141049537027034 | erot = 0.154862582266178 | epot = -14.9383453646431 | etot = -14.6424332453499 +610000 ekin = 0.146025095174092 | erot = 0.1471460408894 | epot = -14.9356043814358 | etot = -14.6424332453723 +611000 ekin = 0.148599079333654 | erot = 0.142341118194537 | epot = -14.9333734429025 | etot = -14.6424332453743 +612000 ekin = 0.148639027540038 | erot = 0.140571068728109 | epot = -14.9316433416225 | etot = -14.6424332453543 +613000 ekin = 0.146195193891189 | erot = 0.14212144139606 | epot = -14.9307498806004 | etot = -14.6424332453132 +614000 ekin = 0.141503544703117 | erot = 0.147424293659367 | epot = -14.9313610836164 | etot = -14.6424332452539 +615000 ekin = 0.134972482667994 | erot = 0.157020849768205 | epot = -14.9344265776182 | etot = -14.642433245182 +616000 ekin = 0.127153892886345 | erot = 0.171505679771382 | epot = -14.9410928177621 | etot = -14.6424332451044 +617000 ekin = 0.118700960496639 | erot = 0.191457667913243 | epot = -14.9525918734392 | etot = -14.6424332450293 +618000 ekin = 0.110316794781978 | erot = 0.217364584488656 | epot = -14.9701146242355 | etot = -14.6424332449648 +619000 ekin = 0.102698942666746 | erot = 0.249548776229802 | epot = -14.9946809638153 | etot = -14.6424332449188 +620000 ekin = 0.0964852203328029 | erot = 0.28810131748882 | epot = -15.0270197827189 | etot = -14.6424332448972 +621000 ekin = 0.0922059091543824 | erot = 0.332831044361685 | epot = -15.0674701984207 | etot = -14.6424332449047 +622000 ekin = 0.0902463647122828 | erot = 0.383233451857076 | epot = -15.1159130615124 | etot = -14.6424332449431 +623000 ekin = 0.0908226920728038 | erot = 0.438482716259981 | epot = -15.1717386533448 | etot = -14.642433245012 +624000 ekin = 0.0939716062548715 | erot = 0.497448307331879 | epot = -15.2338531586956 | etot = -14.6424332451088 +625000 ekin = 0.0995541611252495 | erot = 0.55873588677621 | epot = -15.3007232931297 | etot = -14.6424332452283 +626000 ekin = 0.107271859328467 | erot = 0.620750477447864 | epot = -15.37045558214 | etot = -14.6424332453637 +627000 ekin = 0.116692826740179 | erot = 0.681778220892588 | epot = -15.4409042931397 | etot = -14.642433245507 +628000 ekin = 0.127285245275851 | erot = 0.740081431761277 | epot = -15.5097999226863 | etot = -14.6424332456492 +629000 ekin = 0.138455039155779 | erot = 0.794000196762996 | epot = -15.5748884817003 | etot = -14.6424332457815 +630000 ekin = 0.14958484293864 | erot = 0.842052640233787 | epot = -15.6340707290682 | etot = -14.6424332458958 +631000 ekin = 0.160071499854153 | erot = 0.883025442872994 | epot = -15.6855301887124 | etot = -14.6424332459852 +632000 ekin = 0.169359720293479 | erot = 0.916046503422886 | epot = -15.7278394697615 | etot = -14.6424332460451 +633000 ekin = 0.176970053692838 | erot = 0.940632922938759 | epot = -15.7600362227044 | etot = -14.6424332460728 +634000 ekin = 0.18251996128985 | erot = 0.956709735133355 | epot = -15.7816629424915 | etot = -14.6424332460683 +635000 ekin = 0.185737466035171 | erot = 0.964597760207225 | epot = -15.7927684722762 | etot = -14.6424332460338 +636000 ekin = 0.186467519302491 | erot = 0.964972204258569 | epot = -15.7938729695347 | etot = -14.6424332459737 +637000 ekin = 0.184671774603369 | erot = 0.958796660379843 | epot = -15.7859016808768 | etot = -14.6424332458936 +638000 ekin = 0.18042282577668 | erot = 0.947239527077098 | epot = -15.770095598654 | etot = -14.6424332458002 +639000 ekin = 0.173894119063272 | erot = 0.931581224200833 | epot = -15.7479085889646 | etot = -14.6424332457005 +640000 ekin = 0.165346701826059 | erot = 0.913120838758217 | epot = -15.720900786185 | etot = -14.6424332456007 +641000 ekin = 0.155113786101867 | erot = 0.893090060094414 | epot = -15.6906370917029 | etot = -14.6424332455066 +642000 ekin = 0.143583869242346 | erot = 0.872580710310524 | epot = -15.6585978249756 | etot = -14.6424332454227 +643000 ekin = 0.131182953687712 | erot = 0.85249016805802 | epot = -15.626106367098 | etot = -14.6424332453522 +644000 ekin = 0.118356305759397 | erot = 0.833486853993089 | epot = -15.5942764050497 | etot = -14.6424332452972 +645000 ekin = 0.105550209083444 | erot = 0.815995971214604 | epot = -15.5639794255564 | etot = -14.6424332452583 +646000 ekin = 0.0931942744180207 | erot = 0.800204061931992 | epot = -15.5358315815853 | etot = -14.6424332452353 +647000 ekin = 0.0816850001788838 | erot = 0.786079744440617 | epot = -15.5101979898464 | etot = -14.6424332452269 +648000 ekin = 0.0713713598428998 | erot = 0.773407243191854 | epot = -15.4872118482658 | etot = -14.6424332452311 +649000 ekin = 0.0625431628711437 | erot = 0.761828976528577 | epot = -15.466805384645 | etot = -14.6424332452453 +650000 ekin = 0.0554227735501042 | erot = 0.750893453411344 | epot = -15.4487494722283 | etot = -14.6424332452669 +651000 ekin = 0.0501605027659902 | erot = 0.740104978445366 | epot = -15.4326987265041 | etot = -14.6424332452927 +652000 ekin = 0.0468336713668948 | erot = 0.728972100417369 | epot = -15.4182390171042 | etot = -14.64243324532 +653000 ekin = 0.0454490492583012 | erot = 0.71705228594169 | epot = -15.4049345805459 | etot = -14.6424332453459 +654000 ekin = 0.0459481524956013 | erot = 0.703990869780751 | epot = -15.3923722676445 | etot = -14.6424332453682 +655000 ekin = 0.0482147495301563 | erot = 0.689552835103781 | epot = -15.3802008300186 | etot = -14.6424332453846 +656000 ekin = 0.052083876127999 | erot = 0.6736463327468 | epot = -15.3681634542687 | etot = -14.6424332453939 +657000 ekin = 0.0573516620867098 | erot = 0.656337023113139 | epot = -15.3561219305948 | etot = -14.6424332453949 +658000 ekin = 0.0637853134946659 | erot = 0.637852348218005 | epot = -15.3440709071003 | etot = -14.6424332453876 +659000 ekin = 0.0711326702887129 | erot = 0.618574815847064 | epot = -15.3321407315083 | etot = -14.6424332453725 +660000 ekin = 0.0791308828116024 | erot = 0.599023454708815 | epot = -15.3205875828713 | etot = -14.6424332453509 +661000 ekin = 0.0875139366244679 | erot = 0.579822939748233 | epot = -15.3097701216978 | etot = -14.6424332453251 +662000 ekin = 0.0960190004205311 | erot = 0.561660610348993 | epot = -15.3001128560677 | etot = -14.6424332452982 +663000 ekin = 0.104391848885269 | erot = 0.54523274605647 | epot = -15.2920578402154 | etot = -14.6424332452737 +664000 ekin = 0.112391863389534 | erot = 0.531182949320087 | epot = -15.286008057965 | etot = -14.6424332452554 +665000 ekin = 0.119797262719802 | erot = 0.520037124798746 | epot = -15.2822676327654 | etot = -14.6424332452468 +666000 ekin = 0.126411190061237 | erot = 0.512141060962394 | epot = -15.2809854962748 | etot = -14.6424332452511 +667000 ekin = 0.132069035722096 | erot = 0.507607681730268 | epot = -15.2821099627224 | etot = -14.64243324527 +668000 ekin = 0.13664691453854 | erot = 0.506281315754884 | epot = -15.2853614755972 | etot = -14.6424332453038 +669000 ekin = 0.140070616008884 | erot = 0.507725566171511 | epot = -15.2902294275315 | etot = -14.6424332453511 +670000 ekin = 0.142323740902266 | erot = 0.511239425097731 | epot = -15.2959964114084 | etot = -14.6424332454084 +671000 ekin = 0.143453306298606 | erot = 0.515903234043229 | epot = -15.3017897858128 | etot = -14.642433245471 +672000 ekin = 0.143571012728166 | erot = 0.520652256715664 | epot = -15.3066565149767 | etot = -14.6424332455328 +673000 ekin = 0.142848733833156 | erot = 0.52437156335394 | epot = -15.3096535427749 | etot = -14.6424332455878 +674000 ekin = 0.1415076132746 | erot = 0.526002362927187 | epot = -15.3099432218319 | etot = -14.6424332456301 +675000 ekin = 0.13980130282334 | erot = 0.524647629020819 | epot = -15.3068821774991 | etot = -14.6424332456549 +676000 ekin = 0.137995095209388 | erot = 0.519664439037725 | epot = -15.3000927799067 | etot = -14.6424332456596 +677000 ekin = 0.136343677284998 | erot = 0.510732098514415 | epot = -15.2895090214424 | etot = -14.642433245643 +678000 ekin = 0.135070664123473 | erot = 0.497888575253319 | epot = -15.2753924849829 | etot = -14.6424332456061 +679000 ekin = 0.134352810446714 | erot = 0.481532294129922 | epot = -15.2583183501282 | etot = -14.6424332455516 +680000 ekin = 0.134310862658442 | erot = 0.462390968603332 | epot = -15.2391350767452 | etot = -14.6424332454834 +681000 ekin = 0.135007638926465 | erot = 0.441462941783532 | epot = -15.2189038261164 | etot = -14.6424332454064 +682000 ekin = 0.136452461528359 | erot = 0.419938865037162 | epot = -15.1988245718911 | etot = -14.6424332453256 +683000 ekin = 0.138609887401901 | erot = 0.399112293315355 | epot = -15.1801554259633 | etot = -14.642433245246 +684000 ekin = 0.141410065652158 | erot = 0.380287181762659 | epot = -15.1641304925878 | etot = -14.642433245173 +685000 ekin = 0.144758102725849 | erot = 0.364688846299896 | epot = -15.1518801941367 | etot = -14.6424332451109 +686000 ekin = 0.148540467122542 | erot = 0.353383275614958 | epot = -15.1443569878014 | etot = -14.6424332450639 +687000 ekin = 0.152627512101174 | erot = 0.347208212231079 | epot = -15.1422689693677 | etot = -14.6424332450355 +688000 ekin = 0.156872371009907 | erot = 0.346718408270883 | epot = -15.1460240243093 | etot = -14.6424332450285 +689000 ekin = 0.161107527975576 | erot = 0.352146941114484 | epot = -15.1556877141346 | etot = -14.6424332450445 +690000 ekin = 0.165141087380535 | erot = 0.363384304940302 | epot = -15.1709586374048 | etot = -14.642433245084 +691000 ekin = 0.16875504264806 | erot = 0.379976931153832 | epot = -15.1911652189475 | etot = -14.6424332451456 +692000 ekin = 0.171707649701815 | erot = 0.401146558394006 | epot = -15.2152874533222 | etot = -14.6424332452264 +693000 ekin = 0.173741393440444 | erot = 0.425831232783773 | epot = -15.2420058715459 | etot = -14.6424332453217 +694000 ekin = 0.174597110621473 | erot = 0.452747528134232 | epot = -15.2697778841809 | etot = -14.6424332454252 +695000 ekin = 0.174033757468432 | erot = 0.480471830915669 | epot = -15.2969388339132 | etot = -14.6424332455291 +696000 ekin = 0.171852263360605 | erot = 0.507536398150921 | epot = -15.3218219071368 | etot = -14.6424332456253 +697000 ekin = 0.167921065286616 | erot = 0.532533688685243 | epot = -15.3428879996772 | etot = -14.6424332457054 +698000 ekin = 0.162200409472727 | erot = 0.55422061991701 | epot = -15.3588542751519 | etot = -14.6424332457621 +699000 ekin = 0.15476241571153 | erot = 0.5716133610199 | epot = -15.3688090225212 | etot = -14.6424332457897 +700000 ekin = 0.14580423000504 | erot = 0.584063387080082 | epot = -15.3723008628698 | etot = -14.6424332457847 +701000 ekin = 0.135652269555348 | erot = 0.591306922713837 | epot = -15.3693924380155 | etot = -14.6424332457463 +702000 ekin = 0.124756460204831 | erot = 0.59348246434204 | epot = -15.3606721702235 | etot = -14.6424332456766 +703000 ekin = 0.113674325949313 | erot = 0.591114401850656 | epot = -15.3472219733804 | etot = -14.6424332455805 +704000 ekin = 0.10304567594439 | erot = 0.585064323190966 | epot = -15.3305432446002 | etot = -14.6424332454648 +705000 ekin = 0.0935593581958762 | erot = 0.576454826529771 | epot = -15.3124474300639 | etot = -14.6424332453383 +706000 ekin = 0.0859140824287833 | erot = 0.566573150252444 | epot = -15.2949204778916 | etot = -14.6424332452103 +707000 ekin = 0.0807756759567746 | erot = 0.556763427605772 | epot = -15.2799723486536 | etot = -14.642433245091 +708000 ekin = 0.0787333622616091 | erot = 0.548316855287971 | epot = -15.2694834625388 | etot = -14.6424332449892 +709000 ekin = 0.0802577669172368 | erot = 0.542368667950884 | epot = -15.2650596797811 | etot = -14.642433244913 +710000 ekin = 0.0856633545554253 | erot = 0.539809747046289 | epot = -15.2679063464703 | etot = -14.6424332448686 +711000 ekin = 0.0950778519056264 | erot = 0.541219180888341 | epot = -15.2787302776541 | etot = -14.6424332448601 +712000 ekin = 0.108420876625267 | erot = 0.546822307908336 | epot = -15.2976764294225 | etot = -14.6424332448889 +713000 ekin = 0.125393451698069 | erot = 0.556476834654442 | epot = -15.3243035313066 | etot = -14.642433244954 +714000 ekin = 0.145479367624701 | erot = 0.569687600115953 | epot = -15.3576002127927 | etot = -14.642433245052 +715000 ekin = 0.167958541120038 | erot = 0.585648522299648 | epot = -15.3960403085969 | etot = -14.6424332451773 +716000 ekin = 0.191931735854292 | erot = 0.603308292527993 | epot = -15.4376732737045 | etot = -14.6424332453222 +717000 ekin = 0.216355400179768 | erot = 0.621454592033853 | epot = -15.4802432376918 | etot = -14.6424332454782 +718000 ekin = 0.240085056513064 | erot = 0.638810139728766 | epot = -15.5213284418775 | etot = -14.6424332456357 +719000 ekin = 0.261925698577658 | erot = 0.654132895983949 | epot = -15.5584918403468 | etot = -14.6424332457852 +720000 ekin = 0.280687969313511 | erot = 0.666312379865697 | epot = -15.5894335950967 | etot = -14.6424332459175 +721000 ekin = 0.295249345590605 | erot = 0.674454385927248 | epot = -15.6121369775423 | etot = -14.6424332460244 +722000 ekin = 0.304619886334631 | erot = 0.677947410255691 | epot = -15.625000542689 | etot = -14.6424332460987 +723000 ekin = 0.308011983728238 | erot = 0.676505724572098 | epot = -15.626950954435 | etot = -14.6424332461346 +724000 ekin = 0.304912667283913 | erot = 0.670186105902335 | epot = -15.6175320193145 | etot = -14.6424332461282 +725000 ekin = 0.295155116710332 | erot = 0.659377522493187 | epot = -15.5969658852808 | etot = -14.6424332460772 +726000 ekin = 0.278983134898071 | erot = 0.644765363163033 | epot = -15.5661817440431 | etot = -14.642433245982 +727000 ekin = 0.257098790791563 | erot = 0.627273860368268 | epot = -15.5268058970054 | etot = -14.6424332458455 +728000 ekin = 0.230680158271426 | erot = 0.607992016186298 | epot = -15.4811054201321 | etot = -14.6424332456743 +729000 ekin = 0.201354496272596 | erot = 0.588089464040467 | epot = -15.431877205792 | etot = -14.6424332454789 +730000 ekin = 0.171114103974836 | erot = 0.568729214721698 | epot = -15.3822765639703 | etot = -14.6424332452738 +731000 ekin = 0.142168923907651 | erot = 0.550984135076315 | epot = -15.3355863040605 | etot = -14.6424332450765 +732000 ekin = 0.116742007096091 | erot = 0.535763349049021 | epot = -15.2949386010514 | etot = -14.6424332449063 +733000 ekin = 0.0968293027534119 | erot = 0.523753647326195 | epot = -15.2630161948611 | etot = -14.6424332447815 +734000 ekin = 0.0839596135584089 | erot = 0.515379592342255 | epot = -15.2417724506168 | etot = -14.6424332447161 +735000 ekin = 0.0789983701762997 | erot = 0.510784464198618 | epot = -15.2322160790924 | etot = -14.6424332447175 +736000 ekin = 0.0820355551921124 | erot = 0.509832642267912 | epot = -15.2343014422445 | etot = -14.6424332447845 +737000 ekin = 0.092382712385484 | erot = 0.512132550856022 | epot = -15.246948508149 | etot = -14.6424332449075 +738000 ekin = 0.108680448513128 | erot = 0.517077971027173 | epot = -15.2681916646103 | etot = -14.64243324507 +739000 ekin = 0.129093715682691 | erot = 0.523904364925655 | epot = -15.2954313258603 | etot = -14.642433245252 +740000 ekin = 0.151555277793326 | erot = 0.531755895778055 | epot = -15.3257444190045 | etot = -14.6424332454331 +741000 ekin = 0.174012721806035 | erot = 0.539758083451399 | epot = -15.3562040508525 | etot = -14.6424332455951 +742000 ekin = 0.194640916830793 | erot = 0.547090549697037 | epot = -15.384164712252 | etot = -14.6424332457242 +743000 ekin = 0.211995737397977 | erot = 0.553054125335024 | epot = -15.4074831085446 | etot = -14.6424332458116 +744000 ekin = 0.225100508722008 | erot = 0.557126762307225 | epot = -15.4246605168831 | etot = -14.6424332458539 +745000 ekin = 0.233469424485825 | erot = 0.559003260236789 | epot = -15.4349059305745 | etot = -14.6424332458519 +746000 ekin = 0.23707991346408 | erot = 0.558614810498058 | epot = -15.4381279697723 | etot = -14.6424332458102 +747000 ekin = 0.236308652983949 | erot = 0.556125790081372 | epot = -15.4348676888016 | etot = -14.6424332457363 +748000 ekin = 0.231845097886983 | erot = 0.551907079329025 | epot = -15.4261854228555 | etot = -14.6424332456395 +749000 ekin = 0.224593843483339 | erot = 0.546487360028757 | epot = -15.4135144490424 | etot = -14.6424332455303 +750000 ekin = 0.215574369391403 | erot = 0.540486233484167 | epot = -15.3984938482956 | etot = -14.64243324542 +751000 ekin = 0.205824583426058 | erot = 0.534535356763698 | epot = -15.382793185509 | etot = -14.6424332453192 +752000 ekin = 0.196313335741561 | erot = 0.52919581521731 | epot = -15.3679423961964 | etot = -14.6424332452375 +753000 ekin = 0.187866475787076 | erot = 0.524881252730185 | epot = -15.3551809736995 | etot = -14.6424332451822 +754000 ekin = 0.181110613625657 | erot = 0.521796491095279 | epot = -15.345340349879 | etot = -14.6424332451581 +755000 ekin = 0.176438042203778 | erot = 0.519900210803623 | epot = -15.3387714981735 | etot = -14.6424332451661 +756000 ekin = 0.173994962646486 | erot = 0.518897676280608 | epot = -15.3353258841311 | etot = -14.642433245204 +757000 ekin = 0.173693190270073 | erot = 0.518265706177119 | epot = -15.3343921417132 | etot = -14.642433245266 +758000 ekin = 0.175243155014324 | erot = 0.517307659815294 | epot = -15.3349840601735 | etot = -14.6424332453439 +759000 ekin = 0.178203703092602 | erot = 0.515231902157482 | epot = -15.3358688506779 | etot = -14.6424332454278 +760000 ekin = 0.182042463548487 | erot = 0.51124383794149 | epot = -15.3357195469977 | etot = -14.6424332455077 +761000 ekin = 0.186199747761053 | erot = 0.50463982554006 | epot = -15.3332728188755 | etot = -14.6424332455744 +762000 ekin = 0.190149235945104 | erot = 0.494891409026585 | epot = -15.3274738905921 | etot = -14.6424332456204 +763000 ekin = 0.193449921094625 | erot = 0.481710238280476 | epot = -15.3175934050158 | etot = -14.6424332456407 +764000 ekin = 0.195785552426496 | erot = 0.465087294345703 | epot = -15.3033060924053 | etot = -14.6424332456331 +765000 ekin = 0.196989678184872 | erot = 0.445303873487263 | epot = -15.2847267972702 | etot = -14.6424332455981 +766000 ekin = 0.197055919182987 | erot = 0.422915440288454 | epot = -15.2624046050099 | etot = -14.6424332455385 +767000 ekin = 0.19613407649406 | erot = 0.398712320920584 | epot = -15.2372796428736 | etot = -14.6424332454589 +768000 ekin = 0.194513096652813 | erot = 0.37366293895697 | epot = -15.2106092809754 | etot = -14.6424332453656 +769000 ekin = 0.192592017627635 | erot = 0.348845887484862 | epot = -15.183871150378 | etot = -14.6424332452655 +770000 ekin = 0.190840163686923 | erot = 0.325376840212478 | epot = -15.1586502490658 | etot = -14.6424332451664 +771000 ekin = 0.189748397228249 | erot = 0.304335529900872 | epot = -15.1365171722054 | etot = -14.6424332450763 +772000 ekin = 0.18977434185156 | erot = 0.286697153922422 | epot = -15.1189047407765 | etot = -14.6424332450026 +773000 ekin = 0.191286034501482 | erot = 0.273271857838015 | epot = -15.1069911372911 | etot = -14.6424332449516 +774000 ekin = 0.194510000609465 | erot = 0.264655458971731 | epot = -15.1015987045099 | etot = -14.6424332449287 +775000 ekin = 0.199490639679827 | erot = 0.261194193157327 | epot = -15.1031180777734 | etot = -14.6424332449363 +776000 ekin = 0.206067477065984 | erot = 0.26296580393673 | epot = -15.1114665259772 | etot = -14.6424332449745 +777000 ekin = 0.213875019086146 | erot = 0.269778568413633 | epot = -15.1260868325404 | etot = -14.6424332450407 +778000 ekin = 0.222366868965164 | erot = 0.281188790676632 | epot = -15.1459889047712 | etot = -14.6424332451294 +779000 ekin = 0.230862102268941 | erot = 0.2965359441758 | epot = -15.1698312916782 | etot = -14.6424332452334 +780000 ekin = 0.238608567019415 | erot = 0.314993169090579 | epot = -15.1960349814538 | etot = -14.6424332453438 +781000 ekin = 0.244855557741695 | erot = 0.335629445234049 | epot = -15.222918248427 | etot = -14.6424332454513 +782000 ekin = 0.248927612478521 | erot = 0.357478674283205 | epot = -15.2488395323088 | etot = -14.642433245547 +783000 ekin = 0.250291897529516 | erot = 0.379610269023755 | epot = -15.2723354121766 | etot = -14.6424332456234 +784000 ekin = 0.248613283253053 | erot = 0.401195731117637 | epot = -15.2922422600447 | etot = -14.642433245674 +785000 ekin = 0.243793133450592 | erot = 0.421566090460737 | epot = -15.3077924696064 | etot = -14.6424332456951 +786000 ekin = 0.23598950185229 | erot = 0.440255905200772 | epot = -15.3186786527377 | etot = -14.6424332456846 +787000 ekin = 0.225617610784087 | erot = 0.457030673426299 | epot = -15.3250815298539 | etot = -14.6424332456436 +788000 ekin = 0.213330260901152 | erot = 0.471895861690097 | epot = -15.3276593681662 | etot = -14.642433245575 +789000 ekin = 0.19997849967651 | erot = 0.485087183877581 | epot = -15.3274989290384 | etot = -14.6424332454844 +790000 ekin = 0.186553834702627 | erot = 0.497043141237974 | epot = -15.3260302213197 | etot = -14.6424332453791 +791000 ekin = 0.174114766792028 | erot = 0.508362048565589 | epot = -15.3249100606257 | etot = -14.6424332452681 +792000 ekin = 0.163702420431615 | erot = 0.519746739177318 | epot = -15.3258824047698 | etot = -14.6424332451609 +793000 ekin = 0.156252224966357 | erot = 0.531940822986537 | epot = -15.3306262930203 | etot = -14.6424332450674 +794000 ekin = 0.152510350035351 | erot = 0.545660777312736 | epot = -15.3406043723442 | etot = -14.6424332449961 +795000 ekin = 0.152964251158983 | erot = 0.561528326979184 | epot = -15.3569258230923 | etot = -14.6424332449541 +796000 ekin = 0.157795747358379 | erot = 0.58000757877651 | epot = -15.3802365710807 | etot = -14.6424332449459 +797000 ekin = 0.166862457859208 | erot = 0.601351255568297 | epot = -15.4106469584007 | etot = -14.6424332449732 +798000 ekin = 0.179709603433377 | erot = 0.625560121844245 | epot = -15.4477029703127 | etot = -14.642433245035 +799000 ekin = 0.195609966062416 | erot = 0.65235924717518 | epot = -15.4904024583651 | etot = -14.6424332451275 +800000 ekin = 0.213626158791744 | erot = 0.681194021872009 | epot = -15.5372534259083 | etot = -14.6424332452445 +801000 ekin = 0.232687040193829 | erot = 0.711247726384584 | epot = -15.5863680119569 | etot = -14.6424332453785 +802000 ekin = 0.251669429106226 | erot = 0.741480919833726 | epot = -15.6355835944605 | etot = -14.6424332455205 +803000 ekin = 0.269477067858271 | erot = 0.77069100841835 | epot = -15.6826013219381 | etot = -14.6424332456615 +804000 ekin = 0.2851105414574 | erot = 0.797588259155217 | epot = -15.7251320464048 | etot = -14.6424332457922 +805000 ekin = 0.297723982505655 | erot = 0.82088252879607 | epot = -15.7610397572062 | etot = -14.6424332459044 +806000 ekin = 0.306666387686443 | erot = 0.839373432909784 | epot = -15.7884730665875 | etot = -14.6424332459913 +807000 ekin = 0.311506975554881 | erot = 0.852035914442116 | epot = -15.8059761360445 | etot = -14.6424332460475 +808000 ekin = 0.31204517625202 | erot = 0.858093398524567 | epot = -15.8125718208467 | etot = -14.6424332460701 +809000 ekin = 0.308306642386009 | erot = 0.857071970755237 | epot = -15.8078118591995 | etot = -14.6424332460582 +810000 ekin = 0.3005272205585 | erot = 0.848831113925777 | epot = -15.7917915804977 | etot = -14.6424332460134 +811000 ekin = 0.289127204417746 | erot = 0.83356913861968 | epot = -15.7651295889766 | etot = -14.6424332459392 +812000 ekin = 0.274678427598231 | erot = 0.811804116491095 | epot = -15.7289157899298 | etot = -14.6424332458404 +813000 ekin = 0.257866835579171 | erot = 0.784333459541309 | epot = -15.684633540844 | etot = -14.6424332457235 +814000 ekin = 0.23945308058907 | erot = 0.752176980195558 | epot = -15.63406330638 | etot = -14.6424332455953 +815000 ekin = 0.220233415146299 | erot = 0.716509170266206 | epot = -15.5791758308753 | etot = -14.6424332454628 +816000 ekin = 0.201002751041202 | erot = 0.678586569747871 | epot = -15.5220225661217 | etot = -14.6424332453326 +817000 ekin = 0.18252126107488 | erot = 0.639675603864852 | epot = -15.4646301101504 | etot = -14.6424332452107 +818000 ekin = 0.165485401522705 | erot = 0.600985363831257 | epot = -15.4089040104563 | etot = -14.6424332451023 +819000 ekin = 0.150503789775637 | erot = 0.563608719248849 | epot = -15.356545754036 | etot = -14.6424332450115 +820000 ekin = 0.138078032174191 | erot = 0.528474068971486 | epot = -15.3089853460871 | etot = -14.6424332449414 +821000 ekin = 0.128588386726458 | erot = 0.496309093116269 | epot = -15.2673307247368 | etot = -14.6424332448941 +822000 ekin = 0.122284066133841 | erot = 0.467617125513468 | epot = -15.2323344365177 | etot = -14.6424332448704 +823000 ekin = 0.119278020922153 | erot = 0.442666228475553 | epot = -15.2043774942682 | etot = -14.6424332448705 +824000 ekin = 0.119546158602336 | erot = 0.421490682734476 | epot = -15.1834700862298 | etot = -14.642433244893 +825000 ekin = 0.122931110514093 | erot = 0.403904342218594 | epot = -15.1692686976687 | etot = -14.6424332449361 +826000 ekin = 0.129150803764777 | erot = 0.389525074993895 | epot = -15.1611091237552 | etot = -14.6424332449966 +827000 ekin = 0.137812176400527 | erot = 0.377809252263535 | epot = -15.1580546737348 | etot = -14.6424332450707 +828000 ekin = 0.148430331610601 | erot = 0.368094906955077 | epot = -15.1589584837195 | etot = -14.6424332451538 +829000 ekin = 0.160453205764727 | erot = 0.359651737503703 | epot = -15.1625381885089 | etot = -14.6424332452404 +830000 ekin = 0.173291382900529 | erot = 0.351735589536635 | epot = -15.1674602177621 | etot = -14.642433245325 +831000 ekin = 0.186352012967339 | erot = 0.343644456321088 | epot = -15.17242971469 | etot = -14.6424332454015 +832000 ekin = 0.199074924610278 | erot = 0.334772487912379 | epot = -15.1762806579876 | etot = -14.6424332454649 +833000 ekin = 0.210968084885577 | erot = 0.324658115180513 | epot = -15.1780594455764 | etot = -14.6424332455103 +834000 ekin = 0.22163875726204 | erot = 0.313022323434694 | epot = -15.1770943262316 | etot = -14.6424332455348 +835000 ekin = 0.230816330006794 | erot = 0.299793483319765 | epot = -15.1730430588635 | etot = -14.6424332455369 +836000 ekin = 0.238363132178559 | erot = 0.285116039954826 | epot = -15.1659124176508 | etot = -14.6424332455174 +837000 ekin = 0.244270841534548 | erot = 0.269341751254572 | epot = -15.1560458382684 | etot = -14.6424332454793 +838000 ekin = 0.248642320238245 | erot = 0.253003904099761 | epot = -15.144079469765 | etot = -14.642433245427 +839000 ekin = 0.251661569328948 | erot = 0.236776758984022 | epot = -15.1308715736795 | etot = -14.6424332453665 +840000 ekin = 0.253557306828097 | erot = 0.221424057159249 | epot = -15.1174146092912 | etot = -14.6424332453038 +841000 ekin = 0.254567562695129 | erot = 0.20774147574213 | epot = -15.1047422836817 | etot = -14.6424332452444 +842000 ekin = 0.254912814680555 | erot = 0.196498262353486 | epot = -15.0938443222266 | etot = -14.6424332451926 +843000 ekin = 0.25478313076125 | erot = 0.188382921786766 | epot = -15.0855992976989 | etot = -14.6424332451509 +844000 ekin = 0.254340789692162 | erot = 0.183956927272162 | epot = -15.0807309620847 | etot = -14.6424332451204 +845000 ekin = 0.253734932885183 | erot = 0.183619247980868 | epot = -15.0797874259671 | etot = -14.6424332451011 +846000 ekin = 0.253120504189248 | erot = 0.187583282240197 | epot = -15.0831370315218 | etot = -14.6424332450923 +847000 ekin = 0.252671650081459 | erot = 0.195866742639432 | epot = -15.0909716378146 | etot = -14.6424332450937 +848000 ekin = 0.252580915304066 | erot = 0.208294222463377 | epot = -15.103308382873 | etot = -14.6424332451056 +849000 ekin = 0.253039966843089 | erot = 0.224511555531961 | epot = -15.1199847675035 | etot = -14.6424332451285 +850000 ekin = 0.254204001794782 | erot = 0.244010590097847 | epot = -15.1406478370558 | etot = -14.6424332451632 +851000 ekin = 0.256148339024743 | erot = 0.266162563602639 | epot = -15.1647441478372 | etot = -14.6424332452098 +852000 ekin = 0.258829686440357 | erot = 0.290257858698255 | epot = -15.1915207904057 | etot = -14.6424332452671 +853000 ekin = 0.262064657830147 | erot = 0.315549558167899 | epot = -15.2200474613301 | etot = -14.642433245332 +854000 ekin = 0.265534116125842 | erot = 0.341297947736774 | epot = -15.2492653092626 | etot = -14.6424332454 +855000 ekin = 0.268815174658127 | erot = 0.36681300443161 | epot = -15.2780614245547 | etot = -14.642433245465 +856000 ekin = 0.271435486960143 | erot = 0.391492007902569 | epot = -15.3053607403836 | etot = -14.6424332455209 +857000 ekin = 0.272939108069131 | erot = 0.414849750475003 | epot = -15.3302221041064 | etot = -14.6424332455623 +858000 ekin = 0.272951155046072 | erot = 0.436539390690098 | epot = -15.3519237913214 | etot = -14.6424332455852 +859000 ekin = 0.271229880682515 | erot = 0.456362750061876 | epot = -15.3700258763321 | etot = -14.6424332455877 +860000 ekin = 0.267698633839345 | erot = 0.474269718463609 | epot = -15.3844015978732 | etot = -14.6424332455702 +861000 ekin = 0.262455001757423 | erot = 0.490347316011031 | epot = -15.3952355633033 | etot = -14.6424332455349 +862000 ekin = 0.255758797180063 | erot = 0.504799761302306 | epot = -15.4029918039677 | etot = -14.6424332454854 +863000 ekin = 0.248003564343451 | erot = 0.517921532815844 | epot = -15.4083583425857 | etot = -14.6424332454264 +864000 ekin = 0.239677655585439 | erot = 0.530065823506495 | epot = -15.412176724455 | etot = -14.642433245363 +865000 ekin = 0.23132088944446 | erot = 0.541610953536998 | epot = -15.4153650882816 | etot = -14.6424332453002 +866000 ekin = 0.223481813673878 | erot = 0.552927233334005 | epot = -15.41884229225 | etot = -14.6424332452421 +867000 ekin = 0.216679174488124 | erot = 0.564346499433549 | epot = -15.4234589191144 | etot = -14.6424332451927 +868000 ekin = 0.211369750013082 | erot = 0.576136138939065 | epot = -15.4299391341069 | etot = -14.6424332451547 +869000 ekin = 0.207923502302006 | erot = 0.588478941150607 | epot = -15.4388356885827 | etot = -14.64243324513 +870000 ekin = 0.206606152993159 | erot = 0.601459626888393 | epot = -15.4504990250012 | etot = -14.6424332451197 +871000 ekin = 0.207568796750574 | erot = 0.615058451102447 | epot = -15.4650604929769 | etot = -14.6424332451239 +872000 ekin = 0.210843969893514 | erot = 0.629151875755212 | epot = -15.4824290907906 | etot = -14.6424332451419 +873000 ekin = 0.216347593110671 | erot = 0.643519970828197 | epot = -15.5023008091114 | etot = -14.6424332451726 +874000 ekin = 0.223886305134761 | erot = 0.65785990972427 | epot = -15.5241794600729 | etot = -14.6424332452139 +875000 ekin = 0.233169807544781 | erot = 0.671804662203727 | epot = -15.5474077150118 | etot = -14.6424332452633 +876000 ekin = 0.243827877955837 | erot = 0.684945735792129 | epot = -15.5712068590658 | etot = -14.6424332453179 +877000 ekin = 0.255431632539029 | erot = 0.69685856734628 | epot = -15.5947234452596 | etot = -14.6424332453743 +878000 ekin = 0.267518408507424 | erot = 0.707128927380235 | epot = -15.6170805813169 | etot = -14.6424332454292 +879000 ekin = 0.279619300254511 | erot = 0.715378495712557 | epot = -15.6374310414462 | etot = -14.6424332454792 +880000 ekin = 0.291287955017456 | erot = 0.721287639190631 | epot = -15.6550088397293 | etot = -14.6424332455213 +881000 ekin = 0.302128778463176 | erot = 0.724613422802369 | epot = -15.6691754468184 | etot = -14.6424332455529 +882000 ekin = 0.311822304069024 | erot = 0.725201068168812 | epot = -15.6794566178103 | etot = -14.6424332455725 +883000 ekin = 0.320145243789556 | erot = 0.722987481096488 | epot = -15.6855659704653 | etot = -14.6424332455793 +884000 ekin = 0.326982762202337 | erot = 0.717996120151906 | epot = -15.6874121279283 | etot = -14.642433245574 +885000 ekin = 0.332330882217347 | erot = 0.710323349665211 | epot = -15.6850874774409 | etot = -14.6424332455584 +886000 ekin = 0.336287673337102 | erot = 0.700117442969765 | epot = -15.6788383618422 | etot = -14.6424332455353 +887000 ekin = 0.33903296415872 | erot = 0.687552454430858 | epot = -15.6690186640981 | etot = -14.6424332455086 +888000 ekin = 0.340797654552155 | erot = 0.67280010093964 | epot = -15.6560310009741 | etot = -14.6424332454823 +889000 ekin = 0.341825106167166 | erot = 0.656003407096678 | epot = -15.6402617587246 | etot = -14.6424332454608 +890000 ekin = 0.342328347583419 | erot = 0.637256013160556 | epot = -15.6220176061914 | etot = -14.6424332454474 +891000 ekin = 0.342447730500021 | erot = 0.616590618565289 | epot = -15.6014715945102 | etot = -14.6424332454449 +892000 ekin = 0.342214057419104 | erot = 0.593979026501831 | epot = -15.5786263293753 | etot = -14.6424332454543 +893000 ekin = 0.34152200491664 | erot = 0.569344767729407 | epot = -15.5533000181212 | etot = -14.6424332454752 +894000 ekin = 0.340117934122997 | erot = 0.542587519912816 | epot = -15.525138699541 | etot = -14.6424332455052 +895000 ekin = 0.337605044786637 | erot = 0.513616778977938 | epot = -15.4936550693051 | etot = -14.6424332455405 +896000 ekin = 0.333467462875054 | erot = 0.48239077517223 | epot = -15.4582914836235 | etot = -14.6424332455762 +897000 ekin = 0.327113397523327 | erot = 0.448955709001807 | epot = -15.4185023521314 | etot = -14.6424332456062 +898000 ekin = 0.317936017621265 | erot = 0.413480165458539 | epot = -15.3738494287041 | etot = -14.6424332456243 +899000 ekin = 0.305389123795979 | erot = 0.376280077469313 | epot = -15.3241024468894 | etot = -14.6424332456241 +900000 ekin = 0.289072881395148 | erot = 0.337830752319287 | epot = -15.2693368793143 | etot = -14.6424332455999 +901000 ekin = 0.268822686259622 | erot = 0.298764046957452 | epot = -15.2100199787646 | etot = -14.6424332455475 +902000 ekin = 0.244791653968919 | erot = 0.259850521118035 | epot = -15.1470754205513 | etot = -14.6424332454644 +903000 ekin = 0.217514571462472 | erot = 0.221968047210473 | epot = -15.0819158640236 | etot = -14.6424332453507 +904000 ekin = 0.187939204411346 | erot = 0.186059692012592 | epot = -15.0164321416341 | etot = -14.6424332452102 +905000 ekin = 0.157410847731204 | erot = 0.153084564883822 | epot = -14.9529286576653 | etot = -14.6424332450503 +906000 ekin = 0.127599356271268 | erot = 0.123965703545286 | epot = -14.8939983046991 | etot = -14.6424332448825 +907000 ekin = 0.100365589130667 | erot = 0.0995389863896931 | epot = -14.8423378202422 | etot = -14.6424332447218 +908000 ekin = 0.0775759855945855 | erot = 0.0805066337401435 | epot = -14.800515863919 | etot = -14.6424332445842 +909000 ekin = 0.0608876950034 | erot = 0.0673982354567511 | epot = -14.7707191749454 | etot = -14.6424332444853 +910000 ekin = 0.0515382922989042 | erot = 0.0605415547706379 | epot = -14.7545130915067 | etot = -14.6424332444371 +911000 ekin = 0.0501789452911252 | erot = 0.0600446989620123 | epot = -14.7526568886991 | etot = -14.642433244446 +912000 ekin = 0.0567846925755769 | erot = 0.0657906450221707 | epot = -14.7650085821085 | etot = -14.6424332445108 +913000 ekin = 0.0706603747975489 | erot = 0.0774445361855688 | epot = -14.790538155607 | etot = -14.6424332446239 +914000 ekin = 0.0905398584143666 | erot = 0.0944735694282315 | epot = -14.8274466726145 | etot = -14.6424332447719 +915000 ekin = 0.114756144633904 | erot = 0.116178630204502 | epot = -14.8733680197774 | etot = -14.642433244939 +916000 ekin = 0.141447043407684 | erot = 0.141736093135102 | epot = -14.9256163816514 | etot = -14.6424332451087 +917000 ekin = 0.168758535424836 | erot = 0.170247440483737 | epot = -14.9814392211754 | etot = -14.6424332452668 +918000 ekin = 0.195014913443954 | erot = 0.200793639362701 | epot = -15.0382417982093 | etot = -14.6424332454026 +919000 ekin = 0.218837422087121 | erot = 0.232490666329554 | epot = -15.0937613339258 | etot = -14.6424332455091 +920000 ekin = 0.239206641026195 | erot = 0.264542267085039 | epot = -15.1461821536945 | etot = -14.6424332455832 +921000 ekin = 0.25547457715008 | erot = 0.296286050795184 | epot = -15.1941938735701 | etot = -14.6424332456248 +922000 ekin = 0.267338631216139 | erot = 0.327229363198297 | epot = -15.2370012400506 | etot = -14.6424332456361 +923000 ekin = 0.274791412213564 | erot = 0.357072039930916 | epot = -15.2742966977653 | etot = -14.6424332456208 +924000 ekin = 0.278059017514789 | erot = 0.385714059426418 | epot = -15.306206322525 | etot = -14.6424332455838 +925000 ekin = 0.277537405165931 | erot = 0.413247220089643 | epot = -15.333217870786 | etot = -14.6424332455304 +926000 ekin = 0.273733135235124 | erot = 0.439931173656047 | epot = -15.3560975543575 | etot = -14.6424332454664 +927000 ekin = 0.267211859637652 | erot = 0.466155363877246 | epot = -15.3758004689123 | etot = -14.6424332453974 +928000 ekin = 0.258555847531632 | erot = 0.492389553497958 | epot = -15.3933786463587 | etot = -14.6424332453291 +929000 ekin = 0.248330567886967 | erot = 0.519126582977394 | epot = -15.4098903961312 | etot = -14.6424332452668 +930000 ekin = 0.23705974716086 | erot = 0.546821711627624 | epot = -15.4263147040038 | etot = -14.6424332452153 +931000 ekin = 0.225208144800234 | erot = 0.575833282919438 | epot = -15.4434746728981 | etot = -14.6424332451784 +932000 ekin = 0.213171319360063 | erot = 0.606369490847652 | epot = -15.4619740553666 | etot = -14.6424332451589 +933000 ekin = 0.201271722990057 | erot = 0.638445690374705 | epot = -15.4821506585231 | etot = -14.6424332451583 +934000 ekin = 0.189760460104366 | erot = 0.67185600669489 | epot = -15.5040497119762 | etot = -14.6424332451769 +935000 ekin = 0.178823941832753 | erot = 0.706161996583042 | epot = -15.5274191836291 | etot = -14.6424332452133 +936000 ekin = 0.168594479109611 | erot = 0.74069986583281 | epot = -15.5517275902074 | etot = -14.642433245265 +937000 ekin = 0.159163635629916 | erot = 0.774606336201627 | epot = -15.5762032171597 | etot = -14.6424332453281 +938000 ekin = 0.150596971910416 | erot = 0.806861786791798 | epot = -15.5998920041003 | etot = -14.6424332453981 +939000 ekin = 0.142948711628538 | erot = 0.83634788352242 | epot = -15.6217298406206 | etot = -14.6424332454696 +940000 ekin = 0.136274889167971 | erot = 0.861915676024924 | epot = -15.6406238107303 | etot = -14.6424332455374 +941000 ekin = 0.130643703196498 | erot = 0.882459199117052 | epot = -15.6555361479098 | etot = -14.6424332455962 +942000 ekin = 0.126142088159105 | erot = 0.896989065169274 | epot = -15.66556439897 | etot = -14.6424332456417 +943000 ekin = 0.122877886109369 | erot = 0.904700444356692 | epot = -15.6700115761362 | etot = -14.6424332456702 +944000 ekin = 0.120977407412015 | erot = 0.905030230235472 | epot = -15.6684408833271 | etot = -14.6424332456797 +945000 ekin = 0.120578563691314 | erot = 0.897699054744981 | epot = -15.6607108641056 | etot = -14.6424332456693 +946000 ekin = 0.121820103594724 | erot = 0.882735070928503 | epot = -15.646988420163 | etot = -14.6424332456398 +947000 ekin = 0.124827761130805 | erot = 0.860477935596992 | epot = -15.6277389423211 | etot = -14.6424332455933 +948000 ekin = 0.129698334170726 | erot = 0.831563037038998 | epot = -15.6036946167428 | etot = -14.642433245533 +949000 ekin = 0.136482857560392 | erot = 0.796887554723542 | epot = -15.5758036577472 | etot = -14.6424332454633 +950000 ekin = 0.145170138933426 | erot = 0.757561255989732 | epot = -15.5451646403121 | etot = -14.642433245389 +951000 ekin = 0.155672002997215 | erot = 0.714845916095059 | epot = -15.5129511644075 | etot = -14.6424332453152 +952000 ekin = 0.167811650837965 | erot = 0.67008783325118 | epot = -15.480332729336 | etot = -14.6424332452469 +953000 ekin = 0.181316579472455 | erot = 0.624648095212333 | epot = -15.4483979198734 | etot = -14.6424332451886 +954000 ekin = 0.195817500701693 | erot = 0.579835080695355 | epot = -15.4180858265408 | etot = -14.6424332451437 +955000 ekin = 0.210854606876419 | erot = 0.536843219767442 | epot = -15.3901310717585 | etot = -14.6424332451147 +956000 ekin = 0.22589229983617 | erot = 0.496701376789191 | epot = -15.3650269217278 | etot = -14.6424332451025 +957000 ekin = 0.240343066496498 | erot = 0.460233438090612 | epot = -15.3430097496938 | etot = -14.6424332451067 +958000 ekin = 0.253600493836355 | erot = 0.428032849889929 | epot = -15.3240665888515 | etot = -14.6424332451252 +959000 ekin = 0.265080433744447 | erot = 0.400452005453988 | epot = -15.3079656843532 | etot = -14.6424332451548 +960000 ekin = 0.274268068126047 | erot = 0.37760654944402 | epot = -15.294307862761 | etot = -14.6424332451909 +961000 ekin = 0.280767177998564 | erot = 0.359393861243516 | epot = -15.2825942844706 | etot = -14.6424332452285 +962000 ekin = 0.284346484058158 | erot = 0.34552419881024 | epot = -15.2723039281308 | etot = -14.6424332452624 +963000 ekin = 0.284976816084592 | erot = 0.335562232322765 | epot = -15.2629722936953 | etot = -14.6424332452879 +964000 ekin = 0.282852494243092 | erot = 0.328975986490651 | epot = -15.2542617260353 | etot = -14.6424332453015 +965000 ekin = 0.278391086611333 | erot = 0.325189577593016 | epot = -15.2460139095058 | etot = -14.6424332453015 +966000 ekin = 0.272207924676324 | erot = 0.323635640145639 | epot = -15.2382768101098 | etot = -14.6424332452879 +967000 ekin = 0.265065367868708 | erot = 0.323803079983033 | epot = -15.2313016931144 | etot = -14.6424332452627 +968000 ekin = 0.257801293713459 | erot = 0.325275872287221 | epot = -15.2255104112304 | etot = -14.6424332452297 +969000 ekin = 0.251245661475255 | erot = 0.327759142573571 | epot = -15.2214380492424 | etot = -14.6424332451936 +970000 ekin = 0.246137008995617 | erot = 0.331089781179348 | epot = -15.2196600353345 | etot = -14.6424332451595 +971000 ekin = 0.243051319619918 | erot = 0.335230325664218 | epot = -15.220714890416 | etot = -14.6424332451318 +972000 ekin = 0.242353409643632 | erot = 0.340246678804405 | epot = -15.2250333335622 | etot = -14.6424332451142 +973000 ekin = 0.2441763381681 | erot = 0.346272190710886 | epot = -15.2328817739879 | etot = -14.642433245109 +974000 ekin = 0.248428661663904 | erot = 0.353462430362299 | epot = -15.2443243371435 | etot = -14.6424332451173 +975000 ekin = 0.254824314808745 | erot = 0.361946299431111 | epot = -15.2592038593792 | etot = -14.6424332451394 +976000 ekin = 0.26292684882563 | erot = 0.371779749930331 | epot = -15.2771398439303 | etot = -14.6424332451743 +977000 ekin = 0.27219923533505 | erot = 0.382908123264369 | epot = -15.29754060382 | etot = -14.6424332452206 +978000 ekin = 0.282052066854694 | erot = 0.395142048097406 | epot = -15.3196273602282 | etot = -14.6424332452761 +979000 ekin = 0.291885751915604 | erot = 0.408150081470976 | epot = -15.3424690787245 | etot = -14.6424332453379 +980000 ekin = 0.301125083790157 | erot = 0.421469125221772 | epot = -15.3650274544147 | etot = -14.6424332454028 +981000 ekin = 0.309246535916217 | erot = 0.434531423655031 | epot = -15.3862112050381 | etot = -14.6424332454669 +982000 ekin = 0.315799497488439 | erot = 0.446704965614828 | epot = -15.4049377086292 | etot = -14.642433245526 +983000 ekin = 0.320422573217629 | erot = 0.457342632741568 | epot = -15.4201984515353 | etot = -14.6424332455761 +984000 ekin = 0.322855465254252 | erot = 0.465834622596749 | epot = -15.4311233334646 | etot = -14.6424332456136 +985000 ekin = 0.322946302470394 | erot = 0.47165859097122 | epot = -15.4370381390773 | etot = -14.6424332456357 +986000 ekin = 0.320653917800696 | erot = 0.474422556587648 | epot = -15.437509720029 | etot = -14.6424332456406 +987000 ekin = 0.31604462735714 | erot = 0.473896755512796 | epot = -15.4323746284979 | etot = -14.642433245628 +988000 ekin = 0.309283477263999 | erot = 0.470032116942454 | epot = -15.4217488398048 | etot = -14.6424332455984 +989000 ekin = 0.300620522164939 | erot = 0.462964620619315 | epot = -15.406018388338 | etot = -14.6424332455537 +990000 ekin = 0.290373280687637 | erot = 0.453006262992374 | epot = -15.3858127891766 | etot = -14.6424332454965 +991000 ekin = 0.278906915702925 | erot = 0.440624526216757 | epot = -15.3619646873499 | etot = -14.6424332454302 +992000 ekin = 0.266613826413316 | erot = 0.42641300688875 | epot = -15.3354600786602 | etot = -14.6424332453582 +993000 ekin = 0.253894212445666 | erot = 0.411056197521998 | epot = -15.3073836552517 | etot = -14.6424332452841 +994000 ekin = 0.241138837000196 | erot = 0.395291372385701 | epot = -15.2788634545969 | etot = -14.642433245211 +995000 ekin = 0.228714768908018 | erot = 0.379870207852185 | epot = -15.2510182219023 | etot = -14.6424332451421 +996000 ekin = 0.216954417472331 | erot = 0.365522282703969 | epot = -15.2249099452561 | etot = -14.6424332450798 +997000 ekin = 0.206147766458768 | erot = 0.352922066134627 | epot = -15.2015030776195 | etot = -14.6424332450261 +998000 ekin = 0.196537413161314 | erot = 0.34266049598664 | epot = -15.1816311541306 | etot = -14.6424332449827 +999000 ekin = 0.188315843917132 | erot = 0.335221830000276 | epot = -15.1659709188677 | etot = -14.6424332449503 +1000000 ekin = 0.181624323072266 | erot = 0.330966139643081 | epot = -15.1550237076453 | etot = -14.6424332449299 + 1000000 0.013453654 -1.5270261 0.011523695 -1.4973399 -8.4815516e-05 +Loop time of 18.9591 on 1 procs for 1000000 steps with 10 atoms + +Performance: 45571.887 tau/day, 52745.239 timesteps/s +98.5% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 15.272 | 15.272 | 15.272 | 0.0 | 80.55 +Bond | 0.58511 | 0.58511 | 0.58511 | 0.0 | 3.09 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.19027 | 0.19027 | 0.19027 | 0.0 | 1.00 +Output | 8e-06 | 8e-06 | 8e-06 | 0.0 | 0.00 +Modify | 2.6225 | 2.6225 | 2.6225 | 0.0 | 13.83 +Other | | 0.2893 | | | 1.53 + +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: 0:00:18 diff --git a/examples/USER/cgdna/examples/oxDNA/duplex1/log.18Jun19.duplex1.g++.4 b/examples/USER/cgdna/examples/oxDNA/duplex1/log.18Jun19.duplex1.g++.4 new file mode 100644 index 0000000000..59800043d3 --- /dev/null +++ b/examples/USER/cgdna/examples/oxDNA/duplex1/log.18Jun19.duplex1.g++.4 @@ -0,0 +1,1165 @@ +LAMMPS (18 Jun 2019) +variable number equal 1 +variable ofreq equal 1000 +variable efreq equal 1000 +variable T equal 0.1 + +units lj + +dimension 3 + +newton off + +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 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 + special bonds CPU = 0.000462 secs + read_data CPU = 0.004857 secs + +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 seqav ${T} 1.3448 2.6568 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/stk seqav 0.1 1.3448 2.6568 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 seqav 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 seqav 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 seqav 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/dot +#fix 1 all nve/dotc/langevin ${T} ${T} 0.03 457145 angmom 10 +#fix 1 all nve/asphere +#fix 2 all langevin ${T} ${T} 0.03 457145 angmom 10 + +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 = ${etot}" screen yes +fix 5 all print 1000 "$(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_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 + attributes: half, newton off + pair build: half/bin/newtoff + stencil: half/bin/3d/newtoff + bin: standard + (2) pair oxdna/stk, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (3) pair oxdna/hbond, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (4) pair oxdna/xstk, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (5) pair oxdna/coaxstk, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 7.341 | 7.523 | 7.705 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0 -1.4711818 0.0069384985 -1.4642433 2.5836586e-06 +1000 ekin = 0.00113448721737009 | erot = 0.0041345594773427 | epot = -14.6477022915193 | etot = -14.6424332448246 +2000 ekin = 0.00449927223902292 | erot = 0.0164446434455803 | epot = -14.6633771605337 | etot = -14.6424332448491 +3000 ekin = 0.00997964450840756 | erot = 0.0366523356056466 | epot = -14.6890652250033 | etot = -14.6424332448892 +4000 ekin = 0.017388811129498 | erot = 0.0643039804300251 | epot = -14.7241260365031 | etot = -14.6424332449436 +5000 ekin = 0.0264744514136422 | erot = 0.0987844033142134 | epot = -14.7676920997383 | etot = -14.6424332450104 +6000 ekin = 0.0369277948555727 | erot = 0.13933657105258 | epot = -14.8186976109956 | etot = -14.6424332450875 +7000 ekin = 0.0483950557190949 | erot = 0.18508629569211 | epot = -14.8759145965832 | etot = -14.642433245172 +8000 ekin = 0.0604909336919856 | erot = 0.235071307523581 | epot = -14.9379954864767 | etot = -14.6424332452611 +9000 ekin = 0.0728137406439518 | erot = 0.288273694501614 | epot = -15.003520680497 | etot = -14.6424332453514 +10000 ekin = 0.0849615563084574 | erot = 0.343654369293588 | epot = -15.0710491710418 | etot = -14.6424332454398 +11000 ekin = 0.0965486715044103 | erot = 0.400187932108392 | epot = -15.1391698491357 | etot = -14.6424332455229 +12000 ekin = 0.107221466282716 | erot = 0.456896095459393 | epot = -15.2065508073401 | etot = -14.642433245598 +13000 ekin = 0.116672809719361 | erot = 0.512877765427946 | epot = -15.27198382081 | etot = -14.6424332456627 +14000 ekin = 0.124654073730849 | erot = 0.567333962045503 | epot = -15.3344212814915 | etot = -14.6424332457151 +15000 ekin = 0.130983939684084 | erot = 0.619586028257146 | epot = -15.3930032136957 | etot = -14.6424332457544 +16000 ekin = 0.135553354544703 | erot = 0.66908602849033 | epot = -15.4470726288154 | etot = -14.6424332457804 +17000 ekin = 0.138326263958104 | erot = 0.715418858086103 | epot = -15.4961783678378 | etot = -14.6424332457936 +18000 ekin = 0.139336096663942 | erot = 0.758296324628468 | epot = -15.5400656670878 | etot = -14.6424332457954 +19000 ekin = 0.138678360045107 | erot = 0.797544234276629 | epot = -15.5786558401095 | etot = -14.6424332457878 +20000 ekin = 0.136500074655344 | erot = 0.83308420441182 | epot = -15.6120175248401 | etot = -14.642433245773 +21000 ekin = 0.13298706528568 | erot = 0.864912408453368 | epot = -15.6403327194924 | etot = -14.6424332457533 +22000 ekin = 0.128350288213599 | erot = 0.893077649558725 | epot = -15.6638611835035 | etot = -14.6424332457311 +23000 ekin = 0.122812385135574 | erot = 0.917661024684598 | epot = -15.6829066555285 | etot = -14.6424332457083 +24000 ekin = 0.116595521408358 | erot = 0.938759014332585 | epot = -15.6977877814273 | etot = -14.6424332456863 +25000 ekin = 0.109911323474882 | erot = 0.95647120734756 | epot = -15.7088157764886 | etot = -14.6424332456662 +26000 ekin = 0.102953426207684 | erot = 0.970893163953299 | epot = -15.7162798358093 | etot = -14.6424332456483 +27000 ekin = 0.0958928250746602 | erot = 0.982114250193902 | epot = -15.7204403209011 | etot = -14.6424332456326 +28000 ekin = 0.08887594109497 | erot = 0.990219731539409 | epot = -15.721528918253 | etot = -14.6424332456186 +29000 ekin = 0.0820250748771992 | erot = 0.995296041202176 | epot = -15.7197543616852 | etot = -14.6424332456058 +30000 ekin = 0.0754407616837525 | erot = 0.997437949319921 | epot = -15.7153119565969 | etot = -14.6424332455933 +31000 ekin = 0.0692054432607511 | erot = 0.996756332760935 | epot = -15.708395021602 | etot = -14.6424332455803 +32000 ekin = 0.0633878377974532 | erot = 0.993385345347625 | epot = -15.6992064287111 | etot = -14.6424332455661 +33000 ekin = 0.0580474070866977 | erot = 0.987487973308193 | epot = -15.6879686259451 | etot = -14.6424332455502 +34000 ekin = 0.0532383791882916 | erot = 0.979259192919847 | epot = -15.6749308176403 | etot = -14.6424332455322 +35000 ekin = 0.0490128758302373 | erot = 0.96892619740531 | epot = -15.6603723187477 | etot = -14.6424332455122 +36000 ekin = 0.0454228081405034 | erot = 0.956745409624112 | epot = -15.6446014632554 | etot = -14.6424332454908 +37000 ekin = 0.0425203357170931 | erot = 0.942996237999014 | epot = -15.6279498191848 | etot = -14.6424332454687 +38000 ekin = 0.0403568280944582 | erot = 0.927971766615185 | epot = -15.6107618401563 | etot = -14.6424332454467 +39000 ekin = 0.0389804214208553 | erot = 0.911966804108842 | epot = -15.5933804709559 | etot = -14.6424332454262 +40000 ekin = 0.0384324238853386 | erot = 0.89526395956212 | epot = -15.5761296288558 | etot = -14.6424332454083 +41000 ekin = 0.0387429860406854 | erot = 0.878118672837898 | epot = -15.559294904273 | etot = -14.6424332453944 +42000 ekin = 0.0399266053637397 | erot = 0.860744395135588 | epot = -15.543104245885 | etot = -14.6424332453857 +43000 ekin = 0.041978156101278 | erot = 0.84329936535652 | epot = -15.5277107668409 | etot = -14.6424332453831 +44000 ekin = 0.044870189409001 | erot = 0.825876603313516 | epot = -15.5131800381094 | etot = -14.6424332453868 +45000 ekin = 0.0485521857416513 | erot = 0.808498758186241 | epot = -15.4994841893249 | etot = -14.642433245397 +46000 ekin = 0.0529522094038552 | erot = 0.791119212188506 | epot = -15.486504667005 | etot = -14.6424332454127 +47000 ekin = 0.0579809824244721 | erot = 0.773630265884098 | epot = -15.4740444937409 | etot = -14.6424332454323 +48000 ekin = 0.0635377846502182 | erot = 0.755878310838203 | epot = -15.4618493409424 | etot = -14.6424332454539 +49000 ekin = 0.0695169124467202 | erot = 0.737684732484798 | epot = -15.4496348904071 | etot = -14.6424332454756 +50000 ekin = 0.0758129058465097 | erot = 0.718870126220151 | epot = -15.437116277562 | etot = -14.6424332454953 +51000 ekin = 0.0823226638652294 | erot = 0.699278599520714 | epot = -15.424034508898 | etot = -14.642433245512 +52000 ekin = 0.0889431481344998 | erot = 0.67879880710002 | epot = -15.4101752007595 | etot = -14.642433245525 +53000 ekin = 0.0955646689265025 | erot = 0.657379086771117 | epot = -15.3953770012321 | etot = -14.6424332455345 +54000 ekin = 0.10206147751016 | erot = 0.635035489169276 | epot = -15.3795302122208 | etot = -14.6424332455414 +55000 ekin = 0.108282960174665 | erot = 0.611853171347244 | epot = -15.362569377068 | etot = -14.6424332455461 +56000 ekin = 0.114049426282277 | erot = 0.587982945924297 | epot = -15.3444656177552 | etot = -14.6424332455486 +57000 ekin = 0.119155806187163 | erot = 0.563635255922951 | epot = -15.3252243076589 | etot = -14.6424332455488 +58000 ekin = 0.123384552305545 | erot = 0.539073355222428 | epot = -15.3048911530734 | etot = -14.6424332455454 +59000 ekin = 0.126526300954853 | erot = 0.514606324858911 | epot = -15.2835658713509 | etot = -14.6424332455371 +60000 ekin = 0.128404399836229 | erot = 0.490581338840044 | epot = -15.261418984199 | etot = -14.6424332455227 +61000 ekin = 0.128898142361897 | erot = 0.467373892400972 | epot = -15.2387052802646 | etot = -14.6424332455018 +62000 ekin = 0.127959880289726 | erot = 0.445374820086222 | epot = -15.2157679458511 | etot = -14.6424332454752 +63000 ekin = 0.125622870624277 | erot = 0.424973765387148 | epot = -15.1930298814554 | etot = -14.642433245444 +64000 ekin = 0.121999044842466 | erot = 0.406539918572074 | epot = -15.1709722088251 | etot = -14.6424332454105 +65000 ekin = 0.117268056618551 | erot = 0.390401831020312 | epot = -15.1501031330161 | etot = -14.6424332453772 +66000 ekin = 0.11166038525652 | erot = 0.376828594078856 | epot = -15.1309222246818 | etot = -14.6424332453464 +67000 ekin = 0.105437746904482 | erot = 0.366014539811009 | epot = -15.1138855320359 | etot = -14.6424332453204 +68000 ekin = 0.0988737375602389 | erot = 0.358069014155077 | epot = -15.0993759970158 | etot = -14.6424332453005 +69000 ekin = 0.0922368286498126 | erot = 0.353011948771943 | epot = -15.0876820227093 | etot = -14.6424332452876 +70000 ekin = 0.0857769015271899 | erot = 0.350775174164931 | epot = -15.078985320974 | etot = -14.6424332452819 +71000 ekin = 0.0797156921641249 | erot = 0.351208844245481 | epot = -15.0733577816927 | etot = -14.6424332452831 +72000 ekin = 0.0742409440407228 | erot = 0.354092037747166 | epot = -15.0707662270784 | etot = -14.6424332452906 +73000 ekin = 0.069503749870388 | erot = 0.359146526961232 | epot = -15.0710835221349 | etot = -14.6424332453033 +74000 ekin = 0.065618449742691 | erot = 0.366052769878692 | epot = -15.0741044649412 | etot = -14.6424332453199 +75000 ekin = 0.0626644690394284 | erot = 0.374467290033975 | epot = -15.0795650044124 | etot = -14.642433245339 +76000 ekin = 0.0606895535091863 | erot = 0.384040683403432 | epot = -15.087163482272 | etot = -14.6424332453594 +77000 ekin = 0.0597139401241188 | erot = 0.394435495892894 | epot = -15.0965826813962 | etot = -14.6424332453792 +78000 ekin = 0.0597350629875199 | erot = 0.405343151481916 | epot = -15.107511459867 | etot = -14.6424332453975 +79000 ekin = 0.0607324264361021 | erot = 0.4164990176427 | epot = -15.1196646894919 | etot = -14.6424332454131 +80000 ekin = 0.0626722904954161 | erot = 0.427694630238743 | epot = -15.1328001661592 | etot = -14.6424332454251 +81000 ekin = 0.0655118235331528 | erot = 0.438786127849131 | epot = -15.1467311968152 | etot = -14.6424332454329 +82000 ekin = 0.0692024020836604 | erot = 0.449698113830624 | epot = -15.1613337613509 | etot = -14.6424332454366 +83000 ekin = 0.0736917936904884 | erot = 0.460422490740831 | epot = -15.1765475298676 | etot = -14.6424332454363 +84000 ekin = 0.0789250526542207 | erot = 0.471012272295187 | epot = -15.1923705703823 | etot = -14.6424332454329 +85000 ekin = 0.0848440878742484 | erot = 0.481570908650517 | epot = -15.2088482419521 | etot = -14.6424332454273 +86000 ekin = 0.0913860133243867 | erot = 0.492238169206351 | epot = -15.2260574279515 | etot = -14.6424332454207 +87000 ekin = 0.0984805441186007 | erot = 0.503174014617495 | epot = -15.2440878041506 | etot = -14.6424332454146 +88000 ekin = 0.106046830302566 | erot = 0.514542076496893 | epot = -15.2630221522094 | etot = -14.6424332454099 +89000 ekin = 0.113990204125935 | erot = 0.526494309539958 | epot = -15.2829177590739 | etot = -14.642433245408 +90000 ekin = 0.122199339149549 | erot = 0.539158097286396 | epot = -15.3037906818453 | etot = -14.6424332454094 +91000 ekin = 0.130544275968789 | erot = 0.552626637866402 | epot = -15.3256041592497 | etot = -14.6424332454146 +92000 ekin = 0.138875666145969 | erot = 0.566952900962838 | epot = -15.3482618125326 | etot = -14.6424332454238 +93000 ekin = 0.14702544061161 | erot = 0.582146933738122 | epot = -15.3716056197866 | etot = -14.6424332454369 +94000 ekin = 0.154808946844654 | erot = 0.598175891801918 | epot = -15.3954180841001 | etot = -14.6424332454535 +95000 ekin = 0.162028449598908 | erot = 0.614965942454569 | epot = -15.4194276375267 | etot = -14.6424332454732 +96000 ekin = 0.168477779664562 | erot = 0.632405154082769 | epot = -15.4433161792427 | etot = -14.6424332454953 +97000 ekin = 0.173947863023519 | erot = 0.650346631629065 | epot = -15.466727740172 | etot = -14.6424332455194 +98000 ekin = 0.178232875001165 | erot = 0.668611435746703 | epot = -15.4892775562927 | etot = -14.6424332455449 +99000 ekin = 0.181136831923469 | erot = 0.686991165056991 | epot = -15.5105612425515 | etot = -14.6424332455711 +100000 ekin = 0.182480533640974 | erot = 0.705250413408614 | epot = -15.530164192647 | etot = -14.6424332455974 +101000 ekin = 0.182108871449632 | erot = 0.723129571004103 | epot = -15.5476716880769 | etot = -14.6424332456232 +102000 ekin = 0.179898581168339 | erot = 0.740348571091352 | epot = -15.5626803979071 | etot = -14.6424332456474 +103000 ekin = 0.17576651760657 | erot = 0.756612167827034 | epot = -15.5748119311029 | etot = -14.6424332456693 +104000 ekin = 0.169678431534372 | erot = 0.771617166852996 | epot = -15.5837288440748 | etot = -14.6424332456874 +105000 ekin = 0.161658036036246 | erot = 0.785061742963598 | epot = -15.5891530247003 | etot = -14.6424332457005 +106000 ekin = 0.151795867650305 | erot = 0.796656613426427 | epot = -15.5908857267839 | etot = -14.6424332457071 +107000 ekin = 0.140257112952978 | erot = 0.806137449199291 | epot = -15.5888278078584 | etot = -14.6424332457061 +108000 ekin = 0.127287240201874 | erot = 0.813277564483374 | epot = -15.5829980503819 | etot = -14.6424332456966 +109000 ekin = 0.113214025491877 | erot = 0.817899691736857 | epot = -15.5735469629067 | etot = -14.642433245678 +110000 ekin = 0.0984444823817425 | erot = 0.819885578056442 | epot = -15.5607633060887 | etot = -14.6424332456505 +111000 ekin = 0.0834553769378644 | erot = 0.819182262548316 | epot = -15.5450708851012 | etot = -14.6424332456151 +112000 ekin = 0.0687764915886182 | erot = 0.815804215096852 | epot = -15.5270139522588 | etot = -14.6424332455734 +113000 ekin = 0.0549665904044371 | erot = 0.809830999846678 | epot = -15.507230835779 | etot = -14.6424332455279 +114000 ekin = 0.04258305831357 | erot = 0.801400700352889 | epot = -15.486417004148 | etot = -14.6424332454815 +115000 ekin = 0.0321472802146729 | erot = 0.790699910050576 | epot = -15.4652804357026 | etot = -14.6424332454374 +116000 ekin = 0.0241087780358441 | erot = 0.77795154667576 | epot = -15.4444935701102 | etot = -14.6424332453986 +117000 ekin = 0.0188117102739907 | erot = 0.763402004774545 | epot = -15.4246469604164 | etot = -14.6424332453678 +118000 ekin = 0.0164673894168237 | erot = 0.747309167856841 | epot = -15.4062098026205 | etot = -14.6424332453468 +119000 ekin = 0.0171359296540399 | erot = 0.72993256457469 | epot = -15.3895017395652 | etot = -14.6424332453364 +120000 ekin = 0.0207190822436548 | erot = 0.711526526248979 | epot = -15.3746788538292 | etot = -14.6424332453366 +121000 ekin = 0.0269649552324778 | erot = 0.692336677371657 | epot = -15.3617348779503 | etot = -14.6424332453462 +122000 ekin = 0.0354839220302051 | erot = 0.672599570211917 | epot = -15.3505167376055 | etot = -14.6424332453634 +123000 ekin = 0.0457738626455503 | erot = 0.652544850162978 | epot = -15.3407519581944 | etot = -14.6424332453859 +124000 ekin = 0.0572521324300892 | erot = 0.632399068063538 | epot = -15.3320844459047 | etot = -14.6424332454111 +125000 ekin = 0.0692913736007693 | erot = 0.612390156183436 | epot = -15.3241147752204 | etot = -14.6424332454362 +126000 ekin = 0.0812564128179015 | erot = 0.592751635107163 | epot = -15.3164412933838 | etot = -14.6424332454587 +127000 ekin = 0.0925398817831139 | erot = 0.573725774405781 | epot = -15.3086989016655 | etot = -14.6424332454766 +128000 ekin = 0.102594692019405 | erot = 0.555565138942023 | epot = -15.3005930764495 | etot = -14.6424332454881 +129000 ekin = 0.110961953874467 | erot = 0.538532171476875 | epot = -15.2919273708433 | etot = -14.6424332454919 +130000 ekin = 0.117293279473242 | erot = 0.52289666445288 | epot = -15.2826231894136 | etot = -14.6424332454874 +131000 ekin = 0.121366644775211 | erot = 0.508931150171171 | epot = -15.272731040421 | etot = -14.6424332454746 +132000 ekin = 0.123095155540088 | erot = 0.496904390905875 | epot = -15.2624327918998 | etot = -14.6424332454539 +133000 ekin = 0.122528239671731 | erot = 0.487073282997897 | epot = -15.2520347680959 | etot = -14.6424332454262 +134000 ekin = 0.119845042601891 | erot = 0.47967360117123 | epot = -15.2419518891664 | etot = -14.6424332453933 +135000 ekin = 0.115340171967418 | erot = 0.474910093717058 | epot = -15.2326835110415 | etot = -14.642433245357 +136000 ekin = 0.109402419285639 | erot = 0.472946484075354 | epot = -15.2247821486809 | etot = -14.6424332453199 +137000 ekin = 0.102487634022662 | erot = 0.473895929920083 | epot = -15.218816809227 | etot = -14.6424332452843 +138000 ekin = 0.0950874634054098 | erot = 0.477812435585943 | epot = -15.2153331442442 | etot = -14.6424332452528 +139000 ekin = 0.0876961121518108 | erot = 0.484683617751208 | epot = -15.2148129751311 | etot = -14.6424332452281 +140000 ekin = 0.0807775418435451 | erot = 0.494425108540545 | epot = -15.217635895596 | etot = -14.6424332452119 +141000 ekin = 0.0747355681580393 | erot = 0.506876770810791 | epot = -15.2240455841751 | etot = -14.6424332452063 +142000 ekin = 0.0698891098451726 | erot = 0.521800821241339 | epot = -15.2341231762987 | etot = -14.6424332452121 +143000 ekin = 0.0664544171867034 | erot = 0.538881922426252 | epot = -15.247769584843 | etot = -14.64243324523 +144000 ekin = 0.064535510469277 | erot = 0.557729316021967 | epot = -15.2646980717509 | etot = -14.6424332452596 +145000 ekin = 0.0641233595163659 | erot = 0.577881111413926 | epot = -15.2844377162305 | etot = -14.6424332453002 +146000 ekin = 0.065103607751629 | erot = 0.598810893852487 | epot = -15.3063477469542 | etot = -14.6424332453501 +147000 ekin = 0.0672719578975296 | erot = 0.619936843682188 | epot = -15.3296420469869 | etot = -14.6424332454072 +148000 ekin = 0.0703557492694474 | erot = 0.64063353819095 | epot = -15.3534225329292 | etot = -14.6424332454688 +149000 ekin = 0.0740398128645644 | erot = 0.660246523237392 | epot = -15.3767195816342 | etot = -14.6424332455323 +150000 ekin = 0.0779944201062649 | erot = 0.67810959037558 | epot = -15.3985372560763 | etot = -14.6424332455945 +151000 ekin = 0.0819030604176924 | erot = 0.693564488647308 | epot = -15.4179007947176 | etot = -14.6424332456526 +152000 ekin = 0.0854878938557652 | erot = 0.705982563002958 | epot = -15.4339037025624 | etot = -14.6424332457037 +153000 ekin = 0.0885310147333713 | erot = 0.714787575381071 | epot = -15.4457518358598 | etot = -14.6424332457454 +154000 ekin = 0.0908901012892559 | erot = 0.719478762726488 | epot = -15.4528021097913 | etot = -14.6424332457756 +155000 ekin = 0.0925075703719017 | erot = 0.719653046096719 | epot = -15.4545938622615 | etot = -14.6424332457929 +156000 ekin = 0.0934129479732407 | erot = 0.715025243753081 | epot = -15.4508714375228 | etot = -14.6424332457965 +157000 ekin = 0.0937187435781918 | erot = 0.70544516394557 | epot = -15.4415971533099 | etot = -14.6424332457861 +158000 ekin = 0.093610618539412 | erot = 0.690910554325135 | epot = -15.4269544186267 | etot = -14.6424332457622 +159000 ekin = 0.093333017400989 | erot = 0.671575051659432 | epot = -15.4073413147861 | etot = -14.6424332457257 +160000 ekin = 0.0931716565239226 | erot = 0.647750492120542 | epot = -15.3833553943224 | etot = -14.642433245678 +161000 ekin = 0.0934343296226242 | erot = 0.619903194016743 | epot = -15.3557707692603 | etot = -14.6424332456209 +162000 ekin = 0.0944314104796886 | erot = 0.588644098980031 | epot = -15.3255087550164 | etot = -14.6424332455567 +163000 ekin = 0.0964572425730171 | erot = 0.554712943454593 | epot = -15.2936034315153 | etot = -14.6424332454877 +164000 ekin = 0.0997733472794941 | erot = 0.518956918562839 | epot = -15.2611635112587 | etot = -14.6424332454164 +165000 ekin = 0.10459410201863 | erot = 0.482304549423526 | epot = -15.2293318967876 | etot = -14.6424332453454 +166000 ekin = 0.111075276514836 | erot = 0.445735768513645 | epot = -15.1992442903058 | etot = -14.6424332452774 +167000 ekin = 0.119305597512064 | erot = 0.410249354729672 | epot = -15.1719881974565 | etot = -14.6424332452148 +168000 ekin = 0.129301354723501 | erot = 0.376829046180125 | epot = -15.1485636460635 | etot = -14.6424332451599 +169000 ekin = 0.141003965788129 | erot = 0.346409702528434 | epot = -15.1298469134313 | etot = -14.6424332451147 +170000 ekin = 0.154280377438315 | erot = 0.319844892419163 | epot = -15.1165585149384 | etot = -14.642433245081 +171000 ekin = 0.168926178619937 | erot = 0.297877221607912 | epot = -15.1092366452878 | etot = -14.64243324506 +172000 ekin = 0.184671319362945 | erot = 0.281112611137957 | epot = -15.1082171755535 | etot = -14.6424332450526 +173000 ekin = 0.201188345435608 | erot = 0.269999595570643 | epot = -15.1136211860654 | etot = -14.6424332450591 +174000 ekin = 0.218103052205593 | erot = 0.264814547402958 | epot = -15.1253508446879 | etot = -14.6424332450793 +175000 ekin = 0.235007413034248 | erot = 0.26565354594967 | epot = -15.1430942040961 | etot = -14.6424332451122 +176000 ekin = 0.251474534266605 | erot = 0.272431389431399 | epot = -15.1663391688545 | etot = -14.6424332451565 +177000 ekin = 0.267075225142185 | erot = 0.284887984977542 | epot = -15.1943964553297 | etot = -14.64243324521 +178000 ekin = 0.281395553894086 | erot = 0.302602030913814 | epot = -15.2264308300784 | etot = -14.6424332452705 +179000 ekin = 0.294054514410706 | erot = 0.325011526056047 | epot = -15.2614992858018 | etot = -14.642433245335 +180000 ekin = 0.304720692895809 | erot = 0.351440214933843 | epot = -15.2985941532305 | etot = -14.6424332454008 +181000 ekin = 0.31312665891731 | erot = 0.381128639600658 | epot = -15.3366885439828 | etot = -14.6424332454648 +182000 ekin = 0.319079775822511 | erot = 0.413268071112237 | epot = -15.3747810924591 | etot = -14.6424332455244 +183000 ekin = 0.322468290004652 | erot = 0.447035301735071 | epot = -15.4119368373172 | etot = -14.6424332455774 +184000 ekin = 0.323261947553553 | erot = 0.481626155079182 | epot = -15.447321348255 | etot = -14.6424332456223 +185000 ekin = 0.321506983529694 | erot = 0.516285658867092 | epot = -15.4802258880547 | etot = -14.6424332456579 +186000 ekin = 0.317316057632528 | erot = 0.55033313262905 | epot = -15.5100824359457 | etot = -14.6424332456841 +187000 ekin = 0.310854440588901 | erot = 0.583180936762646 | epot = -15.5364686230527 | etot = -14.6424332457011 +188000 ekin = 0.302324329762727 | erot = 0.614346238386904 | epot = -15.5591038138593 | etot = -14.6424332457097 +189000 ekin = 0.291949445195851 | erot = 0.643455779015123 | epot = -15.5778384699218 | etot = -14.6424332457108 +190000 ekin = 0.279961942766932 | erot = 0.670244185707557 | epot = -15.5926393741802 | etot = -14.6424332457057 +191000 ekin = 0.266593185652274 | erot = 0.694546781237238 | epot = -15.6035732125847 | etot = -14.6424332456952 +192000 ekin = 0.252069141621898 | erot = 0.716288088791539 | epot = -15.6107904760939 | etot = -14.6424332456804 +193000 ekin = 0.236610293252604 | erot = 0.735467302247627 | epot = -15.6145108411624 | etot = -14.6424332456621 +194000 ekin = 0.220435149403497 | erot = 0.752141943032621 | epot = -15.615010338077 | etot = -14.6424332456409 +195000 ekin = 0.203765880091669 | erot = 0.766410799035668 | epot = -15.6126099247448 | etot = -14.6424332456175 +196000 ekin = 0.18683433903566 | erot = 0.778397083256566 | epot = -15.6076646678848 | etot = -14.6424332455926 +197000 ekin = 0.169886782292475 | erot = 0.788232586076231 | epot = -15.6005526139356 | etot = -14.6424332455669 +198000 ekin = 0.153185871076313 | erot = 0.796043434544288 | epot = -15.5916625511618 | etot = -14.6424332455412 +199000 ekin = 0.137008972985806 | erot = 0.801937915803797 | epot = -15.5813801343063 | etot = -14.6424332455167 +200000 ekin = 0.121642272363325 | erot = 0.805996673265862 | epot = -15.5700721911235 | etot = -14.6424332454943 +201000 ekin = 0.107370722655158 | erot = 0.80826545681021 | epot = -15.5580694249408 | etot = -14.6424332454755 +202000 ekin = 0.0944644042380686 | erot = 0.808750524312687 | epot = -15.5456481740119 | etot = -14.6424332454612 +203000 ekin = 0.0831623790884404 | erot = 0.807416772445398 | epot = -15.5330123969864 | etot = -14.6424332454526 +204000 ekin = 0.0736556272327849 | erot = 0.80418872542083 | epot = -15.5202775981042 | etot = -14.6424332454506 +205000 ekin = 0.066071040166992 | erot = 0.798954607356127 | epot = -15.5074588929787 | etot = -14.6424332454556 +206000 ekin = 0.0604586317676969 | erot = 0.791573809423779 | epot = -15.4944656866589 | etot = -14.6424332454674 +207000 ekin = 0.0567840026879154 | erot = 0.781888054797448 | epot = -15.4811053029705 | etot = -14.6424332454851 +208000 ekin = 0.0549275971597956 | erot = 0.769736381378278 | epot = -15.4670972240452 | etot = -14.6424332455071 +209000 ekin = 0.0546914447534107 | erot = 0.754973659532307 | epot = -15.4520983498168 | etot = -14.642433245531 +210000 ekin = 0.0558130126770382 | erot = 0.737491764373139 | epot = -15.4357380226042 | etot = -14.642433245554 +211000 ekin = 0.0579847210232175 | erot = 0.717241838878594 | epot = -15.4176598054751 | etot = -14.6424332455733 +212000 ekin = 0.0608768356197291 | erot = 0.694255492638144 | epot = -15.3975655738438 | etot = -14.642433245586 +213000 ekin = 0.0641610427072956 | erot = 0.668662476162839 | epot = -15.37525676446 | etot = -14.6424332455898 +214000 ekin = 0.06753210435751 | erot = 0.640702495518234 | epot = -15.3506678454592 | etot = -14.6424332455835 +215000 ekin = 0.0707255336353407 | erot = 0.610729417269012 | epot = -15.3238881964708 | etot = -14.6424332455665 +216000 ekin = 0.0735300437817614 | erot = 0.579207054839078 | epot = -15.2951703441601 | etot = -14.6424332455392 +217000 ekin = 0.0757943994877656 | erot = 0.546696813211925 | epot = -15.2649244582025 | etot = -14.6424332455028 +218000 ekin = 0.0774290394165114 | erot = 0.51383845121948 | epot = -15.2337007360952 | etot = -14.6424332454592 +219000 ekin = 0.0784033323141814 | erot = 0.481325894964792 | epot = -15.2021624726897 | etot = -14.6424332454107 +220000 ekin = 0.0787395495608023 | erot = 0.449880299622429 | epot = -15.1710530945426 | etot = -14.6424332453594 +221000 ekin = 0.0785046319672615 | erot = 0.420222425160601 | epot = -15.1411603024356 | etot = -14.6424332453078 +222000 ekin = 0.0778006814269721 | erot = 0.39304597217159 | epot = -15.1132798988567 | etot = -14.6424332452581 +223000 ekin = 0.0767549035385447 | erot = 0.368992968911897 | epot = -15.0881811176628 | etot = -14.6424332452123 +224000 ekin = 0.0755095293703893 | erot = 0.348631757033145 | epot = -15.0665745315757 | etot = -14.6424332451722 +225000 ekin = 0.0742120885667742 | erot = 0.332437700429458 | epot = -15.0490830341357 | etot = -14.6424332451395 +226000 ekin = 0.073006302869323 | erot = 0.320776497502283 | epot = -15.0362160454868 | etot = -14.6424332451152 +227000 ekin = 0.0720238140882433 | erot = 0.313889923629061 | epot = -15.0283469828184 | etot = -14.6424332451011 +228000 ekin = 0.0713769419939847 | erot = 0.311883945247506 | epot = -15.0256941323392 | etot = -14.6424332450977 +229000 ekin = 0.0711526728858743 | erot = 0.314719386439641 | epot = -15.0283053044313 | etot = -14.6424332451058 +230000 ekin = 0.0714080974066408 | erot = 0.322205638589943 | epot = -15.0360469811226 | etot = -14.642433245126 +231000 ekin = 0.0721675361190023 | erot = 0.333998222201819 | epot = -15.0485990034788 | etot = -14.642433245158 +232000 ekin = 0.0734216022905603 | erot = 0.349601270465958 | epot = -15.0654561179576 | etot = -14.6424332452011 +233000 ekin = 0.0751284397505271 | erot = 0.368376135875951 | epot = -15.085937820881 | etot = -14.6424332452545 +234000 ekin = 0.0772173235442621 | erot = 0.389557254433776 | epot = -15.1092078232944 | etot = -14.6424332453164 +235000 ekin = 0.0795947059802265 | erot = 0.412276079790441 | epot = -15.1343040311543 | etot = -14.6424332453836 +236000 ekin = 0.0821526186146775 | erot = 0.43559329564772 | epot = -15.160179159716 | etot = -14.6424332454536 +237000 ekin = 0.0847791014240061 | erot = 0.458538653864716 | epot = -15.1857510008108 | etot = -14.6424332455221 +238000 ekin = 0.0873700423858637 | erot = 0.480156759886701 | epot = -15.2099600478579 | etot = -14.6424332455853 +239000 ekin = 0.0898415153137649 | erot = 0.499556095552604 | epot = -15.2318308565057 | etot = -14.6424332456393 +240000 ekin = 0.0921414623535621 | erot = 0.515957735401017 | epot = -15.2505324434351 | etot = -14.6424332456806 +241000 ekin = 0.0942594490144011 | erot = 0.528739776886579 | epot = -15.2654324716071 | etot = -14.6424332457061 +242000 ekin = 0.0962332805881029 | erot = 0.537473606136305 | epot = -15.2761401324386 | etot = -14.6424332457142 +243000 ekin = 0.0981515319338902 | erot = 0.541948785980292 | epot = -15.2825335636184 | etot = -14.6424332457042 +244000 ekin = 0.100151482351193 | erot = 0.542184479374338 | epot = -15.2847692074024 | etot = -14.6424332456769 +245000 ekin = 0.102412491095761 | erot = 0.538426702317763 | epot = -15.2832724390477 | etot = -14.6424332456342 +246000 ekin = 0.105145395544795 | erot = 0.531132085866374 | epot = -15.2787107269897 | etot = -14.6424332455785 +247000 ekin = 0.108578961411983 | erot = 0.520939994206881 | epot = -15.2719522011324 | etot = -14.6424332455135 +248000 ekin = 0.112944688754523 | erot = 0.508635652295277 | epot = -15.2640135864926 | etot = -14.6424332454428 +249000 ekin = 0.11846134890514 | erot = 0.495107336753422 | epot = -15.2560019310289 | etot = -14.6424332453704 +250000 ekin = 0.125320510713214 | erot = 0.48130071319683 | epot = -15.2490544692099 | etot = -14.6424332452999 +251000 ekin = 0.133674056955099 | erot = 0.468173145423569 | epot = -15.2442804476134 | etot = -14.6424332452347 +252000 ekin = 0.143624355872782 | erot = 0.456650355973676 | epot = -15.2427079570244 | etot = -14.6424332451779 +253000 ekin = 0.155217400154351 | erot = 0.447587277165331 | epot = -15.2452379224514 | etot = -14.6424332451318 +254000 ekin = 0.168438906844348 | erot = 0.441734376017242 | epot = -15.2526065279594 | etot = -14.6424332450978 +255000 ekin = 0.183213121644194 | erot = 0.43971022735347 | epot = -15.2653565940749 | etot = -14.6424332450772 +256000 ekin = 0.199403908832166 | erot = 0.441980689733479 | epot = -15.2838178436365 | etot = -14.6424332450708 +257000 ekin = 0.216817638461889 | erot = 0.448844730305189 | epot = -15.3080956138459 | etot = -14.6424332450788 +258000 ekin = 0.235207399035754 | erot = 0.460426746275392 | epot = -15.338067390412 | etot = -14.6424332451008 +259000 ekin = 0.254278151366129 | erot = 0.476675120648644 | epot = -15.373386517151 | etot = -14.6424332451362 +260000 ekin = 0.273692576676924 | erot = 0.49736669170667 | epot = -15.4134925135676 | etot = -14.642433245184 +261000 ekin = 0.293077534073102 | erot = 0.522116767905281 | epot = -15.4576275472213 | etot = -14.6424332452429 +262000 ekin = 0.312031202020399 | erot = 0.550394247121215 | epot = -15.5048586944527 | etot = -14.642433245311 +263000 ekin = 0.330131107615849 | erot = 0.581541281999657 | epot = -15.554105635002 | etot = -14.6424332453865 +264000 ekin = 0.346943319969814 | erot = 0.614796773447099 | epot = -15.6041733388837 | etot = -14.6424332454667 +265000 ekin = 0.362033078254078 | erot = 0.64932279499714 | epot = -15.6537891188008 | etot = -14.6424332455496 +266000 ekin = 0.374977027495969 | erot = 0.684232889060528 | epot = -15.7016431621888 | etot = -14.6424332456323 +267000 ekin = 0.385377045180505 | erot = 0.718621072064159 | epot = -15.7464313629565 | etot = -14.6424332457118 +268000 ekin = 0.392875374675151 | erot = 0.75159036946739 | epot = -15.7868989899282 | etot = -14.6424332457857 +269000 ekin = 0.397170471133891 | erot = 0.782279784278107 | epot = -15.8218835012631 | etot = -14.6424332458511 +270000 ekin = 0.398032662022584 | erot = 0.809888771679725 | epot = -15.8503546796085 | etot = -14.6424332459062 +271000 ekin = 0.395318487593106 | erot = 0.833698516715849 | epot = -15.8714502502576 | etot = -14.6424332459487 +272000 ekin = 0.3889824743465 | erot = 0.853089551914417 | epot = -15.8845052722381 | etot = -14.6424332459772 +273000 ekin = 0.379085147925856 | erot = 0.867555470410714 | epot = -15.8890738643275 | etot = -14.6424332459909 +274000 ekin = 0.365796322187845 | erot = 0.876712662634537 | epot = -15.8849422308118 | etot = -14.6424332459894 +275000 ekin = 0.349393082916426 | erot = 0.880306121918472 | epot = -15.872132450808 | etot = -14.6424332459731 +276000 ekin = 0.330252358900968 | erot = 0.878211432153003 | epot = -15.8508970369967 | etot = -14.6424332459427 +277000 ekin = 0.308838461216024 | erot = 0.870433084880285 | epot = -15.821704791996 | etot = -14.6424332458996 +278000 ekin = 0.285686394600537 | erot = 0.857099294887754 | epot = -15.785218935334 | etot = -14.6424332458457 +279000 ekin = 0.261382042763559 | erot = 0.838453513182875 | epot = -15.7422688017293 | etot = -14.6424332457829 +280000 ekin = 0.236540473323853 | erot = 0.814842890589049 | epot = -15.6938166096265 | etot = -14.6424332457136 +281000 ekin = 0.211783602606715 | erot = 0.786704032858738 | epot = -15.6409208811057 | etot = -14.6424332456403 +282000 ekin = 0.187718337271409 | erot = 0.754546508157302 | epot = -15.5846980909941 | etot = -14.6424332455654 +283000 ekin = 0.16491611509112 | erot = 0.718934708844168 | epot = -15.5262840694266 | etot = -14.6424332454913 +284000 ekin = 0.143894549222822 | erot = 0.680468811937736 | epot = -15.466796606581 | etot = -14.6424332454204 +285000 ekin = 0.125101678374138 | erot = 0.639765701845489 | epot = -15.4073006255745 | etot = -14.6424332453549 +286000 ekin = 0.108903164109909 | erot = 0.597440790007828 | epot = -15.3487771994138 | etot = -14.6424332452961 +287000 ekin = 0.0955726645582895 | erot = 0.554091668601936 | epot = -15.2920975784057 | etot = -14.6424332452455 +288000 ekin = 0.0852855448043095 | erot = 0.510284456818714 | epot = -15.2380032468271 | etot = -14.6424332452041 +289000 ekin = 0.0781160413143099 | erot = 0.466543535619487 | epot = -15.187092822106 | etot = -14.6424332451722 +290000 ekin = 0.0740379578661698 | erot = 0.423345127585219 | epot = -15.1398163306013 | etot = -14.6424332451499 +291000 ekin = 0.0729289100679055 | erot = 0.38111487943343 | epot = -15.0964770346381 | etot = -14.6424332451368 +292000 ekin = 0.07457803579739 | erot = 0.340229271733799 | epot = -15.0572405526628 | etot = -14.6424332451316 +293000 ekin = 0.0786969407585632 | erot = 0.301020346544403 | epot = -15.0221505324361 | etot = -14.6424332451332 +294000 ekin = 0.0849334564747931 | erot = 0.263782947584683 | epot = -14.9911496491992 | etot = -14.6424332451397 +295000 ekin = 0.0928875723651433 | erot = 0.228783448803118 | epot = -14.964104266318 | etot = -14.6424332451498 +296000 ekin = 0.102128697511344 | erot = 0.196268840383812 | epot = -14.9408307830567 | etot = -14.6424332451616 +297000 ekin = 0.112213252500573 | erot = 0.166475068215632 | epot = -14.9211215658898 | etot = -14.6424332451736 +298000 ekin = 0.122701527070322 | erot = 0.139633685444096 | epot = -14.9047684576989 | etot = -14.6424332451845 +299000 ekin = 0.133172792913731 | erot = 0.115976150687847 | epot = -14.891582188795 | etot = -14.6424332451934 +300000 ekin = 0.143237839709879 | erot = 0.0957354521197614 | epot = -14.8814065370294 | etot = -14.6424332451998 +301000 ekin = 0.152548387990868 | erot = 0.079145090872109 | epot = -14.8741267240665 | etot = -14.6424332452036 +302000 ekin = 0.160803184301541 | erot = 0.0664357608556664 | epot = -14.869672190362 | etot = -14.6424332452048 +303000 ekin = 0.167750948488392 | erot = 0.0578302677258683 | epot = -14.8680144614181 | etot = -14.6424332452038 +304000 ekin = 0.173190665588574 | erot = 0.053537313638039 | epot = -14.869161224428 | etot = -14.6424332452014 +305000 ekin = 0.17696995295018 | erot = 0.0537447402922378 | epot = -14.8731479384404 | etot = -14.642433245198 +306000 ekin = 0.178982363291699 | erot = 0.0586126977894969 | epot = -14.8800283062755 | etot = -14.6424332451943 +307000 ekin = 0.179164502945091 | erot = 0.0682670321079287 | epot = -14.8898647802439 | etot = -14.6424332451908 +308000 ekin = 0.177493763289092 | erot = 0.0827930029211812 | epot = -14.9027200113984 | etot = -14.6424332451881 +309000 ekin = 0.173987301152073 | erot = 0.102229291873313 | epot = -14.9186498382119 | etot = -14.6424332451865 +310000 ekin = 0.168702678648375 | erot = 0.126562162218708 | epot = -14.9376980860533 | etot = -14.6424332451862 +311000 ekin = 0.161740297010248 | erot = 0.155719593409014 | epot = -14.9598931356065 | etot = -14.6424332451872 +312000 ekin = 0.153247440126422 | erot = 0.189565237979898 | epot = -14.985245923296 | etot = -14.6424332451897 +313000 ekin = 0.143423389998644 | erot = 0.227892126762103 | epot = -15.0137487619544 | etot = -14.6424332451937 +314000 ekin = 0.132524706020331 | erot = 0.270416174781571 | epot = -15.0453741260009 | etot = -14.642433245199 +315000 ekin = 0.120869409554577 | erot = 0.316769708289568 | epot = -15.0800723630506 | etot = -14.6424332452064 +316000 ekin = 0.1088385461069 | erot = 0.366495437994219 | epot = -15.1177672293174 | etot = -14.6424332452162 +317000 ekin = 0.0968734934299854 | erot = 0.419041536808397 | epot = -15.1583482754675 | etot = -14.6424332452291 +318000 ekin = 0.0854675378572642 | erot = 0.473758725762781 | epot = -15.2016595088659 | etot = -14.6424332452459 +319000 ekin = 0.0751507271474209 | erot = 0.529900497446471 | epot = -15.2474844698617 | etot = -14.6424332452678 +320000 ekin = 0.0664678443385232 | erot = 0.586627760737817 | epot = -15.2955288503722 | etot = -14.6424332452959 +321000 ekin = 0.0599504590581789 | erot = 0.643019202689382 | epot = -15.3454029070786 | etot = -14.6424332453311 +322000 ekin = 0.0560852142815269 | erot = 0.698088453264983 | epot = -15.3966069129204 | etot = -14.6424332453739 +323000 ekin = 0.0552815181260071 | erot = 0.750808639914411 | epot = -15.4485234034645 | etot = -14.6424332454241 +324000 ekin = 0.057842325521187 | erot = 0.800144112656294 | epot = -15.5004196836582 | etot = -14.6424332454807 +325000 ekin = 0.063941486463515 | erot = 0.845088070114582 | epot = -15.5514628021197 | etot = -14.6424332455416 +326000 ekin = 0.0736101694204757 | erot = 0.8847036899678 | epot = -15.6007471049927 | etot = -14.6424332456044 +327000 ekin = 0.0867333560885493 | erot = 0.918165419814647 | epot = -15.6473320215694 | etot = -14.6424332456662 +328000 ekin = 0.103055779602218 | erot = 0.944796600226722 | epot = -15.690285625553 | etot = -14.642433245724 +329000 ekin = 0.122195446168401 | erot = 0.964099781598492 | epot = -15.7287284735425 | etot = -14.6424332457756 +330000 ekin = 0.143662406707274 | erot = 0.97577699624252 | epot = -15.7618726487685 | etot = -14.6424332458188 +331000 ekin = 0.166880785130066 | erot = 0.979738667524184 | epot = -15.7890526985066 | etot = -14.6424332458523 +332000 ekin = 0.191212923965916 | erot = 0.976101405909932 | epot = -15.8097475757513 | etot = -14.6424332458755 +333000 ekin = 0.215985355315126 | erot = 0.96517623354676 | epot = -15.8235948347498 | etot = -14.6424332458879 +334000 ekin = 0.240516656826312 | erot = 0.947449485120633 | epot = -15.8303993878361 | etot = -14.6424332458891 +335000 ekin = 0.264146896081082 | erot = 0.923558676876312 | epot = -15.8301388188364 | etot = -14.642433245879 +336000 ekin = 0.286267467748831 | erot = 0.894265184768772 | epot = -15.8229658983753 | etot = -14.6424332458577 +337000 ekin = 0.306349134744516 | erot = 0.86042493934443 | epot = -15.8092073199143 | etot = -14.6424332458253 +338000 ekin = 0.323965497669028 | erot = 0.822957838329898 | epot = -15.7893565817819 | etot = -14.642433245783 +339000 ekin = 0.338809250783309 | erot = 0.782816380156821 | epot = -15.7640588766722 | etot = -14.6424332457321 +340000 ekin = 0.350699444228147 | erot = 0.740954141308479 | epot = -15.7340868312114 | etot = -14.6424332456748 +341000 ekin = 0.359579293531077 | erot = 0.698295027836124 | epot = -15.700307566981 | etot = -14.6424332456138 +342000 ekin = 0.365505462149771 | erot = 0.65570454203815 | epot = -15.6636432497397 | etot = -14.6424332455518 +343000 ekin = 0.368630832656574 | erot = 0.613964463467596 | epot = -15.6250285416159 | etot = -14.6424332454917 +344000 ekin = 0.369183369584824 | erot = 0.573752273081762 | epot = -15.5853688881025 | etot = -14.6424332454359 +345000 ekin = 0.367443732820381 | erot = 0.535626361233121 | epot = -15.5455033394399 | etot = -14.6424332453864 +346000 ekin = 0.363723933128391 | erot = 0.500017626275295 | epot = -15.5061748047483 | etot = -14.6424332453446 +347000 ekin = 0.358348705274855 | erot = 0.467227585425635 | epot = -15.4680095360116 | etot = -14.6424332453111 +348000 ekin = 0.351640582952574 | erot = 0.437432666905905 | epot = -15.4315064951445 | etot = -14.642433245286 +349000 ekin = 0.343909024693095 | erot = 0.41069398616735 | epot = -15.3970362561291 | etot = -14.6424332452687 +350000 ekin = 0.335443435967589 | erot = 0.386971649877954 | epot = -15.3648483311043 | etot = -14.6424332452587 +351000 ekin = 0.326509584093047 | erot = 0.366142474248719 | epot = -15.335085303596 | etot = -14.6424332452542 +352000 ekin = 0.31734869902189 | erot = 0.348019930398469 | epot = -15.3078018746744 | etot = -14.642433245254 +353000 ekin = 0.308178466648795 | erot = 0.332375117499601 | epot = -15.2829868294052 | etot = -14.6424332452568 +354000 ekin = 0.299195119854714 | erot = 0.318957598137068 | epot = -15.2605859632527 | etot = -14.6424332452609 +355000 ekin = 0.290575888249386 | erot = 0.307515001368932 | epot = -15.2405241348834 | etot = -14.6424332452651 +356000 ekin = 0.282481160313163 | erot = 0.297810406216367 | epot = -15.222724811798 | etot = -14.6424332452684 +357000 ekin = 0.275055828994536 | erot = 0.289636664277623 | epot = -15.2071257385424 | etot = -14.6424332452702 +358000 ekin = 0.268429427255716 | erot = 0.2828270069126 | epot = -15.1936896794383 | etot = -14.64243324527 +359000 ekin = 0.262714810202527 | erot = 0.277261507858961 | epot = -15.1824095633294 | etot = -14.6424332452679 +360000 ekin = 0.258005302570158 | erot = 0.272869227750137 | epot = -15.1733077755847 | etot = -14.6424332452644 +361000 ekin = 0.254370400622446 | erot = 0.269626137803926 | epot = -15.1664297836866 | etot = -14.6424332452602 +362000 ekin = 0.251850290179257 | erot = 0.267549186090192 | epot = -15.1618327215256 | etot = -14.6424332452562 +363000 ekin = 0.250449609863309 | erot = 0.266687109599918 | epot = -15.1595699647169 | etot = -14.6424332452537 +364000 ekin = 0.250131041863869 | erot = 0.267108788860229 | epot = -15.1596730759781 | etot = -14.642433245254 +365000 ekin = 0.250809442162608 | erot = 0.268890073930453 | epot = -15.1621327613513 | etot = -14.6424332452583 +366000 ekin = 0.252347318763942 | erot = 0.272100073008303 | epot = -15.1668806370396 | etot = -14.6424332452674 +367000 ekin = 0.254552520179202 | erot = 0.276787886821285 | epot = -15.1737736522826 | etot = -14.6424332452822 +368000 ekin = 0.257178996154138 | erot = 0.282970699525187 | epot = -15.1825829409824 | etot = -14.6424332453031 +369000 ekin = 0.259931424909754 | erot = 0.290624011144305 | epot = -15.192988681384 | etot = -14.64243324533 +370000 ekin = 0.262474349327938 | erot = 0.299674631815232 | epot = -15.2045822265054 | etot = -14.6424332453622 +371000 ekin = 0.264446209429919 | erot = 0.30999686929688 | epot = -15.2168763241253 | etot = -14.6424332453985 +372000 ekin = 0.265478281863403 | erot = 0.321412142685467 | epot = -15.2293236699861 | etot = -14.6424332454372 +373000 ekin = 0.265218028292392 | erot = 0.333692059446794 | epot = -15.2413433332155 | etot = -14.6424332454763 +374000 ekin = 0.263355721250465 | erot = 0.346564809668633 | epot = -15.2523537764321 | etot = -14.642433245513 +375000 ekin = 0.259652497503914 | erot = 0.35972456799486 | epot = -15.2618103110439 | etot = -14.6424332455451 +376000 ekin = 0.253967268937827 | erot = 0.372843454380799 | epot = -15.2692439688887 | etot = -14.6424332455701 +377000 ekin = 0.246279333501497 | erot = 0.385585491294786 | epot = -15.274298070382 | etot = -14.6424332455857 +378000 ekin = 0.236703249878266 | erot = 0.397621906698155 | epot = -15.2767584021673 | etot = -14.6424332455909 +379000 ekin = 0.225492756944983 | erot = 0.408647066931749 | epot = -15.2765730694618 | etot = -14.6424332455851 +380000 ekin = 0.213031377539262 | erot = 0.418394278996725 | epot = -15.2738589021049 | etot = -14.6424332455689 +381000 ekin = 0.199808877315933 | erot = 0.42665067621188 | epot = -15.2688927990715 | etot = -14.6424332455437 +382000 ekin = 0.186384809019062 | erot = 0.433270396055884 | epot = -15.2620884505868 | etot = -14.6424332455119 +383000 ekin = 0.173342616144133 | erot = 0.438185279050674 | epot = -15.2539611406711 | etot = -14.6424332454762 +384000 ekin = 0.161239700831467 | erot = 0.441412371402834 | epot = -15.2450853176736 | etot = -14.6424332454393 +385000 ekin = 0.15055995464762 | erot = 0.44305761255288 | epot = -15.2360508126044 | etot = -14.6424332454039 +386000 ekin = 0.1416751296992 | erot = 0.443315241523152 | epot = -15.2274236165942 | etot = -14.6424332453718 +387000 ekin = 0.134820015698004 | erot = 0.442462667348858 | epot = -15.2197159283911 | etot = -14.6424332453442 +388000 ekin = 0.130083976413563 | erot = 0.440850813513923 | epot = -15.2133680352489 | etot = -14.6424332453214 +389000 ekin = 0.127418570237896 | erot = 0.438890246279034 | epot = -15.20874206182 | etot = -14.6424332453031 +390000 ekin = 0.126658423093211 | erot = 0.437033702086108 | epot = -15.2061253704679 | etot = -14.6424332452886 +391000 ekin = 0.127550804261002 | erot = 0.435755902066214 | epot = -15.2057399516043 | etot = -14.6424332452771 +392000 ekin = 0.129788752935804 | erot = 0.435531744058807 | epot = -15.2077537422628 | etot = -14.6424332452682 +393000 ekin = 0.13304305531626 | erot = 0.436814065078312 | epot = -15.2122903656558 | etot = -14.6424332452612 +394000 ekin = 0.136989561466103 | erot = 0.440012156511487 | epot = -15.2194349632339 | etot = -14.6424332452563 +395000 ekin = 0.14132983304257 | erot = 0.44547209688668 | epot = -15.2292351751828 | etot = -14.6424332452536 +396000 ekin = 0.145804542777681 | erot = 0.453459767650225 | epot = -15.2416975556816 | etot = -14.6424332452537 +397000 ekin = 0.150200153189366 | erot = 0.464147173463303 | epot = -15.25678057191 | etot = -14.6424332452573 +398000 ekin = 0.154350089767278 | erot = 0.477602441560288 | epot = -15.2743857765924 | etot = -14.6424332452648 +399000 ekin = 0.158131920623957 | erot = 0.49378366115725 | epot = -15.2943488270583 | etot = -14.6424332452771 +400000 ekin = 0.161462056175852 | erot = 0.512536568007638 | epot = -15.3164318694777 | etot = -14.6424332452942 +401000 ekin = 0.164289301183564 | erot = 0.533595989003432 | epot = -15.3403185355036 | etot = -14.6424332453166 +402000 ekin = 0.16658832305357 | erot = 0.556590928840415 | epot = -15.3656124972378 | etot = -14.6424332453438 +403000 ekin = 0.168353810382888 | erot = 0.581053183644666 | epot = -15.3918402394033 | etot = -14.6424332453758 +404000 ekin = 0.169595821304612 | erot = 0.606429376023098 | epot = -15.4184584427392 | etot = -14.6424332454115 +405000 ekin = 0.170336578565562 | erot = 0.63209629254019 | epot = -15.4448661165559 | etot = -14.6424332454501 +406000 ekin = 0.170608761982373 | erot = 0.657379344514174 | epot = -15.4704213519868 | etot = -14.6424332454903 +407000 ekin = 0.170455178570794 | erot = 0.681573854093766 | epot = -15.494462278195 | etot = -14.6424332455304 +408000 ekin = 0.169929554813017 | erot = 0.703968692150334 | epot = -15.5163314925322 | etot = -14.6424332455689 +409000 ekin = 0.169098093454334 | erot = 0.723871579520639 | epot = -15.5354029185788 | etot = -14.6424332456039 +410000 ekin = 0.168041369043284 | erot = 0.740635137247676 | epot = -15.5511097519246 | etot = -14.6424332456336 +411000 ekin = 0.16685610281106 | erot = 0.753682569970645 | epot = -15.5629719184382 | etot = -14.6424332456565 +412000 ekin = 0.165656359034691 | erot = 0.762531725092763 | epot = -15.5706213297985 | etot = -14.6424332456711 +413000 ekin = 0.16457374171258 | erot = 0.766816218739503 | epot = -15.5738232061285 | etot = -14.6424332456764 +414000 ekin = 0.163756240958051 | erot = 0.766302377571847 | epot = -15.5724918642017 | etot = -14.6424332456718 +415000 ekin = 0.163365479945346 | erot = 0.760900920225164 | epot = -15.5666996458277 | etot = -14.6424332456572 +416000 ekin = 0.16357224009341 | erot = 0.75067258670007 | epot = -15.5566780724265 | etot = -14.642433245633 +417000 ekin = 0.164550286198177 | erot = 0.735827297892157 | epot = -15.5428108296905 | etot = -14.6424332456002 +418000 ekin = 0.166468663391054 | erot = 0.71671685730188 | epot = -15.5256187662531 | etot = -14.6424332455602 +419000 ekin = 0.169482781124205 | erot = 0.69382164910088 | epot = -15.5057376757398 | etot = -14.6424332455147 +420000 ekin = 0.17372472266442 | erot = 0.667732191685371 | epot = -15.4838901598156 | etot = -14.6424332454658 +421000 ekin = 0.179293310757533 | erot = 0.639126725583772 | epot = -15.460853281757 | etot = -14.6424332454157 +422000 ekin = 0.18624451451762 | erot = 0.608746211201687 | epot = -15.437423971086 | etot = -14.6424332453667 +423000 ekin = 0.194582798143094 | erot = 0.577368165579487 | epot = -15.4143842090434 | etot = -14.6424332453208 +424000 ekin = 0.204253993028008 | erot = 0.545780680988006 | epot = -15.392467919296 | etot = -14.64243324528 +425000 ekin = 0.215140228915644 | erot = 0.514757766833632 | epot = -15.3723312409951 | etot = -14.6424332452459 +426000 ekin = 0.22705739519611 | erot = 0.485036881516617 | epot = -15.3545275219322 | etot = -14.6424332452194 +427000 ekin = 0.239755526224917 | erot = 0.457299221562847 | epot = -15.3394879929896 | etot = -14.6424332452018 +428000 ekin = 0.252922416268543 | erot = 0.432153058135964 | epot = -15.3275087195978 | etot = -14.6424332451933 +429000 ekin = 0.266190667178511 | erot = 0.410120192008996 | epot = -15.3187441043811 | etot = -14.6424332451936 +430000 ekin = 0.279148248284993 | erot = 0.391625457763317 | epot = -15.3132069512512 | etot = -14.6424332452029 +431000 ekin = 0.291352495292879 | erot = 0.376989149811629 | epot = -15.3107748903245 | etot = -14.64243324522 +432000 ekin = 0.302347287569384 | erot = 0.366422254467196 | epot = -15.3112027872808 | etot = -14.6424332452442 +433000 ekin = 0.311682921770386 | erot = 0.360024429013363 | epot = -15.314140596057 | etot = -14.6424332452733 +434000 ekin = 0.318937954386255 | erot = 0.357784738271778 | epot = -15.3191559379639 | etot = -14.6424332453059 +435000 ekin = 0.323742037713914 | erot = 0.359585207274041 | epot = -15.3257604903287 | etot = -14.6424332453407 +436000 ekin = 0.325798554030506 | erot = 0.365207245307274 | epot = -15.3334390447139 | etot = -14.6424332453761 +437000 ekin = 0.324905697096481 | erot = 0.374340922351912 | epot = -15.3416798648573 | etot = -14.642433245409 +438000 ekin = 0.320974589857387 | erot = 0.38659693016297 | epot = -15.350004765458 | etot = -14.6424332454377 +439000 ekin = 0.314043077745106 | erot = 0.401520852188694 | epot = -15.3579971753951 | etot = -14.6424332454613 +440000 ekin = 0.304283988018871 | erot = 0.418609132217954 | epot = -15.3653263657147 | etot = -14.6424332454779 +441000 ekin = 0.292006859109421 | erot = 0.437325916197858 | epot = -15.3717660207937 | etot = -14.6424332454864 +442000 ekin = 0.277652365812285 | erot = 0.457119792524558 | epot = -15.3772054038237 | etot = -14.6424332454869 +443000 ekin = 0.261778853587334 | erot = 0.477439412182338 | epot = -15.3816515112496 | etot = -14.6424332454799 +444000 ekin = 0.245040553430229 | erot = 0.497747053383812 | epot = -15.3852208522809 | etot = -14.6424332454669 +445000 ekin = 0.228157260415745 | erot = 0.517529408210577 | epot = -15.3881199140755 | etot = -14.6424332454491 +446000 ekin = 0.211875681724426 | erot = 0.536305196865301 | epot = -15.3906141240194 | etot = -14.6424332454296 +447000 ekin = 0.196923472676264 | erot = 0.553629632762624 | epot = -15.3929863508503 | etot = -14.6424332454114 +448000 ekin = 0.183958277875564 | erot = 0.569096233380439 | epot = -15.3954877566541 | etot = -14.6424332453981 +449000 ekin = 0.173515771308145 | erot = 0.582336947161166 | epot = -15.3982859638623 | etot = -14.6424332453929 +450000 ekin = 0.165962361194716 | erot = 0.593021970155278 | epot = -15.4014175767483 | etot = -14.6424332453983 +451000 ekin = 0.161459280831071 | erot = 0.600860851258448 | epot = -15.4047533775048 | etot = -14.6424332454152 +452000 ekin = 0.159944578250394 | erot = 0.605606408084745 | epot = -15.4079842317782 | etot = -14.6424332454431 +453000 ekin = 0.161137653112604 | erot = 0.607062496375647 | epot = -15.4106333949675 | etot = -14.6424332454792 +454000 ekin = 0.164567591511419 | erot = 0.605095779312697 | epot = -15.4120966163436 | etot = -14.6424332455194 +455000 ekin = 0.169622334208404 | erot = 0.599650455426745 | epot = -15.4117060351936 | etot = -14.6424332455584 +456000 ekin = 0.175611802350263 | erot = 0.590763702898767 | epot = -15.4088087508399 | etot = -14.6424332455909 +457000 ekin = 0.181835621982496 | erot = 0.578578749366124 | epot = -15.4028476169608 | etot = -14.6424332456122 +458000 ekin = 0.18764572703167 | erot = 0.563352302650977 | epot = -15.3934312753017 | etot = -14.6424332456191 +459000 ekin = 0.192495880386128 | erot = 0.545453717150014 | epot = -15.3803828431463 | etot = -14.6424332456101 +460000 ekin = 0.19597338163879 | erot = 0.525354597711273 | epot = -15.3637612249358 | etot = -14.6424332455858 +461000 ekin = 0.197811920993009 | erot = 0.503609203462558 | epot = -15.3438543700042 | etot = -14.6424332455486 +462000 ekin = 0.19788772492106 | erot = 0.480827560282267 | epot = -15.3211485307047 | etot = -14.6424332455014 +463000 ekin = 0.196203198487162 | erot = 0.457644248436047 | epot = -15.2962806923717 | etot = -14.6424332454485 +464000 ekin = 0.192863034127886 | erot = 0.434686220428428 | epot = -15.2699824999498 | etot = -14.6424332453935 +465000 ekin = 0.188047435824139 | erot = 0.412542760090385 | epot = -15.2430234412545 | etot = -14.64243324534 +466000 ekin = 0.181986107554585 | erot = 0.391740010671268 | epot = -15.2161593635165 | etot = -14.6424332452907 +467000 ekin = 0.174935400199653 | erot = 0.372721626734306 | epot = -15.1900902721816 | etot = -14.6424332452476 +468000 ekin = 0.167159826103645 | erot = 0.355836258350829 | epot = -15.1654293296665 | etot = -14.642433245212 +469000 ekin = 0.158918218023908 | erot = 0.341331890764793 | epot = -15.1426833539731 | etot = -14.6424332451844 +470000 ekin = 0.15045418565433 | erot = 0.32935658463347 | epot = -15.1222440154524 | etot = -14.6424332451646 +471000 ekin = 0.141990180750341 | erot = 0.319964871776709 | epot = -15.1043882976792 | etot = -14.6424332451522 +472000 ekin = 0.133724353868939 | erot = 0.313128906245089 | epot = -15.08928650526 | etot = -14.642433245146 +473000 ekin = 0.125829398102414 | erot = 0.308753392324214 | epot = -15.0770160355716 | etot = -14.642433245145 +474000 ekin = 0.118452666363562 | erot = 0.306693264413826 | epot = -15.0675791759251 | etot = -14.6424332451477 +475000 ekin = 0.111716976219122 | erot = 0.306773053290683 | epot = -15.0609232746627 | etot = -14.6424332451529 +476000 ekin = 0.10572165563334 | erot = 0.308806833537627 | epot = -15.0569617343301 | etot = -14.6424332451591 +477000 ekin = 0.100543523675759 | erot = 0.312617617130285 | epot = -15.0555943859712 | etot = -14.6424332451652 +478000 ekin = 0.0962376398644792 | erot = 0.31805505563531 | epot = -15.0567259406699 | etot = -14.6424332451701 +479000 ekin = 0.0928377950024481 | erot = 0.325010357030128 | epot = -15.0602813972058 | etot = -14.6424332451732 +480000 ekin = 0.0903568546345918 | erot = 0.33342742776329 | epot = -15.066217527572 | etot = -14.6424332451741 +481000 ekin = 0.0887871989358495 | erot = 0.343309423709778 | epot = -15.0745298678181 | etot = -14.6424332451725 +482000 ekin = 0.0881016191320247 | erot = 0.354720133057113 | epot = -15.0852549973578 | etot = -14.6424332451687 +483000 ekin = 0.0882551127439553 | erot = 0.367779908272464 | epot = -15.0984682661794 | etot = -14.642433245163 +484000 ekin = 0.0891880440138003 | erot = 0.382656193507601 | epot = -15.1142774826776 | etot = -14.6424332451562 +485000 ekin = 0.0908310739109808 | erot = 0.399549033146284 | epot = -15.1328133522061 | etot = -14.6424332451488 +486000 ekin = 0.0931120890990374 | erot = 0.418672269923129 | epot = -15.1542176041639 | etot = -14.6424332451417 +487000 ekin = 0.0959650526392593 | erot = 0.440231422321011 | epot = -15.1786297200963 | etot = -14.642433245136 +488000 ekin = 0.0993402613867364 | erot = 0.464399451384487 | epot = -15.2061729579036 | etot = -14.6424332451324 +489000 ekin = 0.103214957397678 | erot = 0.491291775403258 | epot = -15.2369399779328 | etot = -14.6424332451318 +490000 ekin = 0.107602676597184 | erot = 0.520941965498208 | epot = -15.2709778872308 | etot = -14.6424332451354 +491000 ekin = 0.112559247664622 | erot = 0.553279563916956 | epot = -15.3082720567259 | etot = -14.6424332451443 +492000 ekin = 0.118183136723597 | erot = 0.588111425308452 | epot = -15.3487278071918 | etot = -14.6424332451598 +493000 ekin = 0.12460804012638 | erot = 0.62510790827898 | epot = -15.3921491935888 | etot = -14.6424332451834 +494000 ekin = 0.131986393312561 | erot = 0.663795156035111 | epot = -15.4382147945646 | etot = -14.6424332452169 +495000 ekin = 0.140463823900159 | erot = 0.703554605721736 | epot = -15.4864516748841 | etot = -14.6424332452622 +496000 ekin = 0.15014640803584 | erot = 0.743630741563187 | epot = -15.5362103949193 | etot = -14.6424332453203 +497000 ekin = 0.161064579071316 | erot = 0.783147917317585 | epot = -15.5866457417809 | etot = -14.642433245392 +498000 ekin = 0.173139219157384 | erot = 0.821136754972775 | epot = -15.6367092196065 | etot = -14.6424332454764 +499000 ekin = 0.186156317833383 | erot = 0.856570103856722 | epot = -15.6851596672614 | etot = -14.6424332455713 +500000 ekin = 0.199756195068936 | erot = 0.888407758274067 | epot = -15.7305971990159 | etot = -14.6424332456729 +501000 ekin = 0.21344151783734 | erot = 0.915648078732879 | epot = -15.7715228423456 | etot = -14.6424332457754 +502000 ekin = 0.226605416598004 | erot = 0.937383433649205 | epot = -15.8064220961192 | etot = -14.642433245872 +503000 ekin = 0.238577508977599 | erot = 0.952855183124955 | epot = -15.833865938058 | etot = -14.6424332459554 +504000 ekin = 0.248682347016341 | erot = 0.961503066788411 | epot = -15.8526186598236 | etot = -14.6424332460188 +505000 ekin = 0.256302488969601 | erot = 0.963003656366721 | epot = -15.8617393913931 | etot = -14.6424332460567 +506000 ekin = 0.260937583144201 | erot = 0.957293217920631 | epot = -15.8606640471306 | etot = -14.6424332460658 +507000 ekin = 0.262251679299254 | erot = 0.944571918258648 | epot = -15.8492568436029 | etot = -14.642433246045 +508000 ekin = 0.260103184111419 | erot = 0.925288564934488 | epot = -15.827824995042 | etot = -14.6424332459961 +509000 ekin = 0.254554875280464 | erot = 0.90010753693787 | epot = -15.7970956581413 | etot = -14.642433245923 +510000 ekin = 0.245864483348196 | erot = 0.869861717985383 | epot = -15.7581594471648 | etot = -14.6424332458312 +511000 ekin = 0.234458914526896 | erot = 0.835496660126456 | epot = -15.7123888203806 | etot = -14.6424332457273 +512000 ekin = 0.22089682023999 | erot = 0.798011684065881 | epot = -15.6613417499238 | etot = -14.642433245618 +513000 ekin = 0.205824805087888 | erot = 0.758403224578321 | epot = -15.6066612751757 | etot = -14.6424332455095 +514000 ekin = 0.189932244116178 | erot = 0.717614706860286 | epot = -15.5499801963839 | etot = -14.6424332454074 +515000 ekin = 0.17390874819978 | erot = 0.676495918872563 | epot = -15.4928379123882 | etot = -14.6424332453159 +516000 ekin = 0.158407108509004 | erot = 0.635773516025323 | epot = -15.4366138697724 | etot = -14.6424332452381 +517000 ekin = 0.1440133501839 | erot = 0.596033149118113 | epot = -15.3824797444781 | etot = -14.6424332451761 +518000 ekin = 0.131224514118008 | erot = 0.557712825688944 | epot = -15.3313705849373 | etot = -14.6424332451304 +519000 ekin = 0.120434042405821 | erot = 0.521106495597703 | epot = -15.283973783104 | etot = -14.6424332451005 +520000 ekin = 0.111924165176696 | erot = 0.48637644319974 | epot = -15.2407338534618 | etot = -14.6424332450854 +521000 ekin = 0.105864424815862 | erot = 0.453572806060421 | epot = -15.2018704759592 | etot = -14.6424332450829 +522000 ekin = 0.102315362067372 | erot = 0.422658367131508 | epot = -15.1674069742899 | etot = -14.642433245091 +523000 ekin = 0.101236366465152 | erot = 0.393536647097 | epot = -15.137206258669 | etot = -14.6424332451069 +524000 ekin = 0.102496717236721 | erot = 0.366081244308229 | epot = -15.1110112066728 | etot = -14.6424332451279 +525000 ekin = 0.105888887336008 | erot = 0.340164343214705 | epot = -15.088486475702 | etot = -14.6424332451513 +526000 ekin = 0.111143247850893 | erot = 0.315682368378702 | epot = -15.0692588614046 | etot = -14.642433245175 +527000 ekin = 0.117943398962381 | erot = 0.292576937807028 | epot = -15.0529535819665 | etot = -14.6424332451971 +528000 ekin = 0.125941474255768 | erot = 0.270849598243881 | epot = -15.0392243177156 | etot = -14.6424332452159 +529000 ekin = 0.134772916010344 | erot = 0.250569317239541 | epot = -15.0277754784805 | etot = -14.6424332452306 +530000 ekin = 0.144070383403707 | erot = 0.231872340652279 | epot = -15.0183759692969 | etot = -14.6424332452409 +531000 ekin = 0.153476601970632 | erot = 0.214954741435395 | epot = -15.010864588653 | etot = -14.642433245247 +532000 ekin = 0.1626560540789 | erot = 0.200058697649321 | epot = -15.0051479969777 | etot = -14.6424332452495 +533000 ekin = 0.171305419081489 | erot = 0.187454143184939 | epot = -15.0011928075153 | etot = -14.6424332452489 +534000 ekin = 0.179162595540411 | erot = 0.177417842695355 | epot = -14.9990136834822 | etot = -14.6424332452464 +535000 ekin = 0.186014006486684 | erot = 0.170212094444257 | epot = -14.9986593461736 | etot = -14.6424332452427 +536000 ekin = 0.191699759240443 | erot = 0.166065149228308 | epot = -15.0001981537074 | etot = -14.6424332452386 +537000 ekin = 0.196116169931545 | erot = 0.165155084981508 | epot = -15.0037045001479 | etot = -14.6424332452349 +538000 ekin = 0.199215220533704 | erot = 0.167598364573368 | epot = -15.0092468303392 | etot = -14.6424332452321 +539000 ekin = 0.201000709669604 | erot = 0.173443713619075 | epot = -15.0168776685195 | etot = -14.6424332452308 +540000 ekin = 0.201521164038046 | erot = 0.182671367033628 | epot = -15.026625776303 | etot = -14.6424332452313 +541000 ekin = 0.200859940141535 | erot = 0.195197211442984 | epot = -15.0384903968185 | etot = -14.642433245234 +542000 ekin = 0.199123298889063 | erot = 0.210880936223687 | epot = -15.0524374803519 | etot = -14.6424332452391 +543000 ekin = 0.196427519384046 | erot = 0.2295370177894 | epot = -15.0683977824198 | etot = -14.6424332452464 +544000 ekin = 0.192886294945241 | erot = 0.25094720200222 | epot = -15.0862667422039 | etot = -14.6424332452565 +545000 ekin = 0.188599710887441 | erot = 0.274873110235132 | epot = -15.1059060663912 | etot = -14.6424332452687 +546000 ekin = 0.183646045242704 | erot = 0.301067663118917 | epot = -15.1271469536446 | etot = -14.642433245283 +547000 ekin = 0.178077473818685 | erot = 0.329284179373518 | epot = -15.1497948984912 | etot = -14.642433245299 +548000 ekin = 0.171920510267331 | erot = 0.359282253783689 | epot = -15.1736360093672 | etot = -14.6424332453162 +549000 ekin = 0.165181670578021 | erot = 0.390829837831202 | epot = -15.1984447537431 | etot = -14.6424332453339 +550000 ekin = 0.157858408655527 | erot = 0.423701326917663 | epot = -15.2239929809248 | etot = -14.6424332453516 +551000 ekin = 0.149954809005965 | erot = 0.457671882716405 | epot = -15.2500599370908 | etot = -14.6424332453685 +552000 ekin = 0.141500835823196 | erot = 0.492508662660419 | epot = -15.2764427438674 | etot = -14.6424332453838 +553000 ekin = 0.132573145481942 | erot = 0.527960055124252 | epot = -15.3029664460031 | etot = -14.6424332453969 +554000 ekin = 0.123314645148993 | erot = 0.563744383269579 | epot = -15.329492273826 | etot = -14.6424332454074 +555000 ekin = 0.11394927090318 | erot = 0.599539792623581 | epot = -15.3559223089418 | etot = -14.642433245415 +556000 ekin = 0.104788088807789 | erot = 0.634977129563578 | epot = -15.3821984637916 | etot = -14.6424332454203 +557000 ekin = 0.0962230654780937 | erot = 0.669637513724418 | epot = -15.4082938246266 | etot = -14.6424332454241 +558000 ekin = 0.0887059614428439 | erot = 0.703055990480566 | epot = -15.4341951973516 | etot = -14.6424332454282 +559000 ekin = 0.0827118847741871 | erot = 0.734732129424035 | epot = -15.4598772596329 | etot = -14.6424332454346 +560000 ekin = 0.0786899547259807 | erot = 0.764147748398847 | epot = -15.4852709485702 | etot = -14.6424332454454 +561000 ekin = 0.0770067720633659 | erot = 0.790791153075989 | epot = -15.5102311706017 | etot = -14.6424332454624 +562000 ekin = 0.0778911706764631 | erot = 0.814186471629129 | epot = -15.534510887792 | etot = -14.6424332454864 +563000 ekin = 0.0813901113672907 | erot = 0.833925925483065 | epot = -15.5577492823675 | etot = -14.6424332455171 +564000 ekin = 0.0873448530219359 | erot = 0.849702302565726 | epot = -15.57948040114 | etot = -14.6424332455523 +565000 ekin = 0.0953935152543113 | erot = 0.861338569497175 | epot = -15.5991653303401 | etot = -14.6424332455886 +566000 ekin = 0.105001366119702 | erot = 0.868811531657282 | epot = -15.6162461433985 | etot = -14.6424332456215 +567000 ekin = 0.115514789210848 | erot = 0.872266750928135 | epot = -15.6302147857853 | etot = -14.6424332456464 +568000 ekin = 0.126230320990576 | erot = 0.872022546760986 | epot = -15.6406861134105 | etot = -14.6424332456589 +569000 ekin = 0.136467575205475 | erot = 0.868561781937934 | epot = -15.6474626027995 | etot = -14.6424332456561 +570000 ekin = 0.145634823229257 | erot = 0.862511177262809 | epot = -15.650579246129 | etot = -14.642433245637 +571000 ekin = 0.153278250260102 | erot = 0.854608991356203 | epot = -15.6503204872187 | etot = -14.6424332456024 +572000 ekin = 0.159109636953932 | erot = 0.845662918616737 | epot = -15.6472058011258 | etot = -14.6424332455552 +573000 ekin = 0.163011362017374 | erot = 0.836500892319944 | epot = -15.6419454998372 | etot = -14.6424332454999 +574000 ekin = 0.165021239080146 | erot = 0.82791805820528 | epot = -15.6353725427274 | etot = -14.642433245442 +575000 ekin = 0.165302195908609 | erot = 0.820623479704234 | epot = -15.628358921 | etot = -14.6424332453872 +576000 ekin = 0.164102988101204 | erot = 0.815190165399022 | epot = -15.6217263988411 | etot = -14.6424332453409 +577000 ekin = 0.16171615238716 | erot = 0.812011817944629 | epot = -15.6161612156398 | etot = -14.642433245308 +578000 ekin = 0.158438569371814 | erot = 0.811269345694708 | epot = -15.6121411603584 | etot = -14.6424332452919 +579000 ekin = 0.154538688869361 | erot = 0.812909695780807 | epot = -15.6098816299448 | etot = -14.6424332452946 +580000 ekin = 0.150232988454484 | erot = 0.816638977241892 | epot = -15.6093052110128 | etot = -14.6424332453164 +581000 ekin = 0.145672809814972 | erot = 0.821931135411058 | epot = -15.610037190582 | etot = -14.642433245356 +582000 ekin = 0.140941476791515 | erot = 0.828052590350937 | epot = -15.6114273125529 | etot = -14.6424332454104 +583000 ekin = 0.136060602599172 | erot = 0.834102246896438 | epot = -15.6125960949711 | etot = -14.6424332454755 +584000 ekin = 0.131003759896596 | erot = 0.839065139158377 | epot = -15.6125021446008 | etot = -14.6424332455458 +585000 ekin = 0.125715216483019 | erot = 0.841876757449112 | epot = -15.6100252195477 | etot = -14.6424332456156 +586000 ekin = 0.120131224768949 | erot = 0.841493945666844 | epot = -15.6040584161145 | etot = -14.6424332456787 +587000 ekin = 0.114201380572134 | erot = 0.836967317753832 | epot = -15.5936019440557 | etot = -14.6424332457297 +588000 ekin = 0.107907808226742 | erot = 0.827509595983301 | epot = -15.5778506499739 | etot = -14.6424332457638 +589000 ekin = 0.101280337909734 | erot = 0.81255426067366 | epot = -15.5562678443609 | etot = -14.6424332457776 +590000 ekin = 0.0944063548788447 | erot = 0.791799488420614 | epot = -15.5286390890685 | etot = -14.642433245769 +591000 ekin = 0.0874345511052151 | erot = 0.76523351922336 | epot = -15.4951013160666 | etot = -14.642433245738 +592000 ekin = 0.0805723392085189 | erot = 0.733139214285282 | epot = -15.45614479918 | etot = -14.6424332456862 +593000 ekin = 0.0740771594080953 | erot = 0.696077455348749 | epot = -15.4125878603736 | etot = -14.6424332456168 +594000 ekin = 0.0682423089599914 | erot = 0.654850963358167 | epot = -15.3655265178524 | etot = -14.6424332455342 +595000 ekin = 0.0633782539014622 | erot = 0.610451848323624 | epot = -15.316263347669 | etot = -14.6424332454439 +596000 ekin = 0.0597906540649622 | erot = 0.563997548401124 | epot = -15.266221447818 | etot = -14.6424332453519 +597000 ekin = 0.0577565493624107 | erot = 0.516660644084268 | epot = -15.2168504387109 | etot = -14.6424332452643 +598000 ekin = 0.0575003158536292 | erot = 0.46959829435364 | epot = -15.1695318553937 | etot = -14.6424332451864 +599000 ekin = 0.0591710965286411 | erot = 0.423886769451092 | epot = -15.125491111103 | etot = -14.6424332451233 +600000 ekin = 0.0628234356891151 | erot = 0.380465849281473 | epot = -15.085722530049 | etot = -14.6424332450784 +601000 ekin = 0.0684027903378462 | erot = 0.340096852289088 | epot = -15.0509328876808 | etot = -14.6424332450539 +602000 ekin = 0.0757374499128992 | erot = 0.303336891508859 | epot = -15.0215075864721 | etot = -14.6424332450503 +603000 ekin = 0.0845381560106908 | erot = 0.270530726252483 | epot = -14.9975021273299 | etot = -14.6424332450667 +604000 ekin = 0.0944063594078219 | erot = 0.241820347963514 | epot = -14.9786599524718 | etot = -14.6424332451004 +605000 ekin = 0.104851562460546 | erot = 0.217171224791095 | epot = -14.9644560323987 | etot = -14.6424332451471 +606000 ekin = 0.115317556389809 | erot = 0.196412930356164 | epot = -14.9541637319473 | etot = -14.6424332452013 +607000 ekin = 0.125216580353243 | erot = 0.179290709847465 | epot = -14.9469405354577 | etot = -14.6424332452569 +608000 ekin = 0.133969542490526 | erot = 0.165523445157702 | epot = -14.9419262329557 | etot = -14.6424332453075 +609000 ekin = 0.141049537028475 | erot = 0.154862582265136 | epot = -14.9383453646401 | etot = -14.6424332453465 +610000 ekin = 0.146025095175903 | erot = 0.147146040888474 | epot = -14.9356043814332 | etot = -14.6424332453689 +611000 ekin = 0.148599079335708 | erot = 0.142341118193759 | epot = -14.9333734429004 | etot = -14.6424332453709 +612000 ekin = 0.148639027542189 | erot = 0.140571068727531 | epot = -14.9316433416207 | etot = -14.6424332453509 +613000 ekin = 0.146195193893286 | erot = 0.142121441395761 | epot = -14.9307498805988 | etot = -14.6424332453097 +614000 ekin = 0.141503544705005 | erot = 0.147424293659447 | epot = -14.931361083615 | etot = -14.6424332452505 +615000 ekin = 0.134972482669537 | erot = 0.157020849768784 | epot = -14.9344265776169 | etot = -14.6424332451786 +616000 ekin = 0.127153892887427 | erot = 0.171505679772597 | epot = -14.941092817761 | etot = -14.642433245101 +617000 ekin = 0.11870096049717 | erot = 0.191457667915229 | epot = -14.9525918734383 | etot = -14.6424332450259 +618000 ekin = 0.110316794781908 | erot = 0.217364584491545 | epot = -14.9701146242349 | etot = -14.6424332449614 +619000 ekin = 0.102698942666063 | erot = 0.24954877623369 | epot = -14.9946809638151 | etot = -14.6424332449153 +620000 ekin = 0.0964852203315362 | erot = 0.288101317493775 | epot = -15.0270197827191 | etot = -14.6424332448938 +621000 ekin = 0.0922059091525968 | erot = 0.332831044367712 | epot = -15.0674701984216 | etot = -14.6424332449013 +622000 ekin = 0.0902463647100715 | erot = 0.38323345186412 | epot = -15.1159130615138 | etot = -14.6424332449397 +623000 ekin = 0.0908226920702821 | erot = 0.438482716267927 | epot = -15.1717386533468 | etot = -14.6424332450086 +624000 ekin = 0.0939716062521676 | erot = 0.497448307340542 | epot = -15.2338531586981 | etot = -14.6424332451054 +625000 ekin = 0.0995541611224928 | erot = 0.558735886785353 | epot = -15.3007232931327 | etot = -14.6424332452249 +626000 ekin = 0.10727185932578 | erot = 0.620750477457182 | epot = -15.3704555821433 | etot = -14.6424332453603 +627000 ekin = 0.11669282673767 | erot = 0.681778220901769 | epot = -15.440904293143 | etot = -14.6424332455036 +628000 ekin = 0.127285245273611 | erot = 0.740081431769978 | epot = -15.5097999226894 | etot = -14.6424332456458 +629000 ekin = 0.138455039153878 | erot = 0.794000196770909 | epot = -15.574888481703 | etot = -14.6424332457782 +630000 ekin = 0.149584842937125 | erot = 0.842052640240603 | epot = -15.6340707290701 | etot = -14.6424332458924 +631000 ekin = 0.16007149985305 | erot = 0.883025442878479 | epot = -15.6855301887134 | etot = -14.6424332459819 +632000 ekin = 0.169359720292797 | erot = 0.916046503426873 | epot = -15.7278394697614 | etot = -14.6424332460418 +633000 ekin = 0.17697005369257 | erot = 0.940632922941154 | epot = -15.7600362227032 | etot = -14.6424332460695 +634000 ekin = 0.182519961289978 | erot = 0.956709735134137 | epot = -15.781662942489 | etot = -14.6424332460649 +635000 ekin = 0.185737466035669 | erot = 0.964597760206484 | epot = -15.7927684722726 | etot = -14.6424332460304 +636000 ekin = 0.186467519303327 | erot = 0.964972204256472 | epot = -15.7938729695301 | etot = -14.6424332459703 +637000 ekin = 0.184671774604503 | erot = 0.958796660376594 | epot = -15.7859016808714 | etot = -14.6424332458903 +638000 ekin = 0.180422825778069 | erot = 0.947239527072976 | epot = -15.770095598648 | etot = -14.6424332457969 +639000 ekin = 0.173894119064868 | erot = 0.931581224196161 | epot = -15.7479085889582 | etot = -14.6424332456971 +640000 ekin = 0.165346701827808 | erot = 0.913120838753317 | epot = -15.7209007861785 | etot = -14.6424332455974 +641000 ekin = 0.155113786103713 | erot = 0.893090060089577 | epot = -15.6906370916966 | etot = -14.6424332455033 +642000 ekin = 0.143583869244232 | erot = 0.872580710306069 | epot = -15.6585978249697 | etot = -14.6424332454194 +643000 ekin = 0.131182953689577 | erot = 0.852490168054228 | epot = -15.6261063670927 | etot = -14.6424332453489 +644000 ekin = 0.11835630576118 | erot = 0.833486853990155 | epot = -15.5942764050452 | etot = -14.6424332452939 +645000 ekin = 0.105550209085084 | erot = 0.815995971212681 | epot = -15.5639794255528 | etot = -14.642433245255 +646000 ekin = 0.093194274419463 | erot = 0.800204061931152 | epot = -15.5358315815826 | etot = -14.642433245232 +647000 ekin = 0.0816850001800759 | erot = 0.786079744440879 | epot = -15.5101979898445 | etot = -14.6424332452235 +648000 ekin = 0.0713713598437969 | erot = 0.773407243193161 | epot = -15.4872118482646 | etot = -14.6424332452277 +649000 ekin = 0.0625431628717073 | erot = 0.761828976530834 | epot = -15.4668053846445 | etot = -14.642433245242 +650000 ekin = 0.0554227735503065 | erot = 0.750893453414394 | epot = -15.4487494722282 | etot = -14.6424332452635 +651000 ekin = 0.0501605027658154 | erot = 0.740104978449003 | epot = -15.4326987265042 | etot = -14.6424332452894 +652000 ekin = 0.0468336713663407 | erot = 0.728972100421355 | epot = -15.4182390171044 | etot = -14.6424332453167 +653000 ekin = 0.0454490492573823 | erot = 0.717052285945779 | epot = -15.4049345805458 | etot = -14.6424332453426 +654000 ekin = 0.0459481524943509 | erot = 0.70399086978471 | epot = -15.392372267644 | etot = -14.6424332453649 +655000 ekin = 0.0482147495286276 | erot = 0.689552835107397 | epot = -15.3802008300174 | etot = -14.6424332453814 +656000 ekin = 0.0520838761262644 | erot = 0.673646332749874 | epot = -15.3681634542669 | etot = -14.6424332453908 +657000 ekin = 0.0573516620848622 | erot = 0.656337023115527 | epot = -15.3561219305923 | etot = -14.6424332453919 +658000 ekin = 0.0637853134928166 | erot = 0.637852348219607 | epot = -15.344070907097 | etot = -14.6424332453846 +659000 ekin = 0.0711326702869886 | erot = 0.618574815847844 | epot = -15.3321407315043 | etot = -14.6424332453694 +660000 ekin = 0.0791308828101371 | erot = 0.599023454708784 | epot = -15.3205875828668 | etot = -14.6424332453479 +661000 ekin = 0.0875139366233974 | erot = 0.57982293974748 | epot = -15.309770121693 | etot = -14.6424332453222 +662000 ekin = 0.0960190004199823 | erot = 0.561660610347651 | epot = -15.3001128560629 | etot = -14.6424332452952 +663000 ekin = 0.104391848885353 | erot = 0.545232746054702 | epot = -15.2920578402108 | etot = -14.6424332452707 +664000 ekin = 0.112391863390337 | erot = 0.531182949318112 | epot = -15.2860080579609 | etot = -14.6424332452524 +665000 ekin = 0.119797262721372 | erot = 0.520037124796779 | epot = -15.2822676327621 | etot = -14.6424332452439 +666000 ekin = 0.126411190063575 | erot = 0.512141060960667 | epot = -15.2809854962725 | etot = -14.6424332452483 +667000 ekin = 0.132069035725156 | erot = 0.50760768172899 | epot = -15.2821099627212 | etot = -14.6424332452671 +668000 ekin = 0.136646914542223 | erot = 0.506281315754211 | epot = -15.2853614755972 | etot = -14.6424332453008 +669000 ekin = 0.140070616013037 | erot = 0.507725566171581 | epot = -15.2902294275325 | etot = -14.6424332453479 +670000 ekin = 0.142323740906691 | erot = 0.511239425098608 | epot = -15.2959964114102 | etot = -14.6424332454049 +671000 ekin = 0.143453306303075 | erot = 0.515903234044913 | epot = -15.3017897858151 | etot = -14.6424332454671 +672000 ekin = 0.143571012732429 | erot = 0.520652256718095 | epot = -15.3066565149792 | etot = -14.6424332455287 +673000 ekin = 0.142848733836965 | erot = 0.524371563356991 | epot = -15.3096535427773 | etot = -14.6424332455833 +674000 ekin = 0.141507613277731 | erot = 0.526002362930676 | epot = -15.3099432218337 | etot = -14.6424332456253 +675000 ekin = 0.139801302825604 | erot = 0.524647629024546 | epot = -15.3068821775003 | etot = -14.6424332456501 +676000 ekin = 0.137995095210655 | erot = 0.519664439041476 | epot = -15.3000927799068 | etot = -14.6424332456546 +677000 ekin = 0.136343677285201 | erot = 0.510732098517963 | epot = -15.2895090214411 | etot = -14.6424332456379 +678000 ekin = 0.135070664122621 | erot = 0.497888575256477 | epot = -15.2753924849801 | etot = -14.642433245601 +679000 ekin = 0.134352810444884 | erot = 0.481532294132544 | epot = -15.2583183501238 | etot = -14.6424332455464 +680000 ekin = 0.134310862655773 | erot = 0.462390968605323 | epot = -15.2391350767392 | etot = -14.6424332454781 +681000 ekin = 0.135007638923145 | erot = 0.441462941784857 | epot = -15.218903826109 | etot = -14.642433245401 +682000 ekin = 0.13645246152461 | erot = 0.419938865037855 | epot = -15.1988245718826 | etot = -14.6424332453201 +683000 ekin = 0.138609887397967 | erot = 0.399112293315506 | epot = -15.180155425954 | etot = -14.6424332452405 +684000 ekin = 0.141410065648281 | erot = 0.38028718176242 | epot = -15.164130492578 | etot = -14.6424332451673 +685000 ekin = 0.144758102722259 | erot = 0.364688846299456 | epot = -15.1518801941268 | etot = -14.6424332451051 +686000 ekin = 0.148540467119441 | erot = 0.353383275614529 | epot = -15.1443569877921 | etot = -14.6424332450581 +687000 ekin = 0.152627512098729 | erot = 0.347208212230897 | epot = -15.1422689693592 | etot = -14.6424332450296 +688000 ekin = 0.156872371008247 | erot = 0.346718408271177 | epot = -15.1460240243021 | etot = -14.6424332450226 +689000 ekin = 0.161107527974783 | erot = 0.35214694111545 | epot = -15.1556877141289 | etot = -14.6424332450387 +690000 ekin = 0.165141087380649 | erot = 0.36338430494212 | epot = -15.1709586374008 | etot = -14.6424332450781 +691000 ekin = 0.168755042649078 | erot = 0.379976931156632 | epot = -15.1911652189454 | etot = -14.6424332451396 +692000 ekin = 0.171707649703689 | erot = 0.401146558397852 | epot = -15.215287453322 | etot = -14.6424332452204 +693000 ekin = 0.173741393443089 | erot = 0.42583123278867 | epot = -15.2420058715475 | etot = -14.6424332453157 +694000 ekin = 0.174597110624771 | erot = 0.452747528140126 | epot = -15.2697778841841 | etot = -14.6424332454192 +695000 ekin = 0.174033757472238 | erot = 0.480471830922422 | epot = -15.2969388339178 | etot = -14.6424332455232 +696000 ekin = 0.171852263364757 | erot = 0.507536398158356 | epot = -15.3218219071425 | etot = -14.6424332456194 +697000 ekin = 0.167921065290933 | erot = 0.532533688693164 | epot = -15.3428879996837 | etot = -14.6424332456996 +698000 ekin = 0.162200409477029 | erot = 0.554220619925199 | epot = -15.3588542751586 | etot = -14.6424332457564 +699000 ekin = 0.154762415715643 | erot = 0.571613361028106 | epot = -15.3688090225278 | etot = -14.642433245784 +700000 ekin = 0.145804230008803 | erot = 0.584063387088072 | epot = -15.3723008628759 | etot = -14.6424332457791 +701000 ekin = 0.135652269558616 | erot = 0.591306922721422 | epot = -15.3693924380207 | etot = -14.6424332457407 +702000 ekin = 0.124756460207487 | erot = 0.593482464349051 | epot = -15.3606721702277 | etot = -14.6424332456711 +703000 ekin = 0.113674325951271 | erot = 0.591114401856995 | epot = -15.3472219733833 | etot = -14.642433245575 +704000 ekin = 0.1030456759456 | erot = 0.585064323196589 | epot = -15.3305432446015 | etot = -14.6424332454593 +705000 ekin = 0.0935593581963262 | erot = 0.576454826534689 | epot = -15.3124474300639 | etot = -14.6424332453329 +706000 ekin = 0.0859140824284925 | erot = 0.566573150256724 | epot = -15.2949204778902 | etot = -14.642433245205 +707000 ekin = 0.0807756759557919 | erot = 0.556763427609511 | epot = -15.279972348651 | etot = -14.6424332450857 +708000 ekin = 0.0787333622600079 | erot = 0.548316855291324 | epot = -15.2694834625352 | etot = -14.6424332449839 +709000 ekin = 0.0802577669151073 | erot = 0.542368667954005 | epot = -15.2650596797768 | etot = -14.6424332449077 +710000 ekin = 0.0856633545528672 | erot = 0.539809747049325 | epot = -15.2679063464655 | etot = -14.6424332448633 +711000 ekin = 0.095077851902745 | erot = 0.541219180891425 | epot = -15.278730277649 | etot = -14.6424332448548 +712000 ekin = 0.108420876622167 | erot = 0.546822307911541 | epot = -15.2976764294173 | etot = -14.6424332448836 +713000 ekin = 0.125393451694849 | erot = 0.556476834657793 | epot = -15.3243035313014 | etot = -14.6424332449487 +714000 ekin = 0.145479367621451 | erot = 0.56968760011942 | epot = -15.3576002127876 | etot = -14.6424332450467 +715000 ekin = 0.167958541116837 | erot = 0.585648522303156 | epot = -15.396040308592 | etot = -14.642433245172 +716000 ekin = 0.191931735851211 | erot = 0.603308292531433 | epot = -15.4376732736996 | etot = -14.6424332453169 +717000 ekin = 0.216355400176877 | erot = 0.621454592037058 | epot = -15.4802432376869 | etot = -14.6424332454729 +718000 ekin = 0.24008505651043 | erot = 0.638810139731555 | epot = -15.5213284418724 | etot = -14.6424332456304 +719000 ekin = 0.261925698575348 | erot = 0.654132895986132 | epot = -15.5584918403414 | etot = -14.6424332457799 +720000 ekin = 0.280687969311602 | erot = 0.6663123798671 | epot = -15.5894335950909 | etot = -14.6424332459122 +721000 ekin = 0.295249345589177 | erot = 0.674454385927726 | epot = -15.612136977536 | etot = -14.6424332460191 +722000 ekin = 0.304619886333769 | erot = 0.677947410255128 | epot = -15.6250005426823 | etot = -14.6424332460934 +723000 ekin = 0.308011983728025 | erot = 0.676505724570436 | epot = -15.6269509544278 | etot = -14.6424332461294 +724000 ekin = 0.304912667284422 | erot = 0.670186105899586 | epot = -15.617532019307 | etot = -14.642433246123 +725000 ekin = 0.295155116711621 | erot = 0.659377522489412 | epot = -15.596965885273 | etot = -14.642433246072 +726000 ekin = 0.278983134900163 | erot = 0.644765363158375 | epot = -15.5661817440352 | etot = -14.6424332459767 +727000 ekin = 0.257098790794435 | erot = 0.627273860362892 | epot = -15.5268058969976 | etot = -14.6424332458402 +728000 ekin = 0.230680158274999 | erot = 0.607992016180427 | epot = -15.4811054201245 | etot = -14.6424332456691 +729000 ekin = 0.201354496276734 | erot = 0.588089464034349 | epot = -15.4318772057847 | etot = -14.6424332454737 +730000 ekin = 0.171114103979347 | erot = 0.56872921471559 | epot = -15.3822765639634 | etot = -14.6424332452685 +731000 ekin = 0.142168923912302 | erot = 0.55098413507048 | epot = -15.335586304054 | etot = -14.6424332450712 +732000 ekin = 0.116742007100633 | erot = 0.535763349043665 | epot = -15.2949386010453 | etot = -14.642433244901 +733000 ekin = 0.09682930275761 | erot = 0.523753647321524 | epot = -15.2630161948552 | etot = -14.6424332447761 +734000 ekin = 0.0839596135620733 | erot = 0.515379592338451 | epot = -15.2417724506113 | etot = -14.6424332447107 +735000 ekin = 0.0789983701793142 | erot = 0.510784464195818 | epot = -15.2322160790872 | etot = -14.6424332447121 +736000 ekin = 0.0820355551944443 | erot = 0.509832642266179 | epot = -15.2343014422398 | etot = -14.6424332447791 +737000 ekin = 0.0923827123871823 | erot = 0.512132550855379 | epot = -15.2469485081446 | etot = -14.642433244902 +738000 ekin = 0.10868044851431 | erot = 0.517077971027559 | epot = -15.2681916646065 | etot = -14.6424332450646 +739000 ekin = 0.129093715683514 | erot = 0.523904364926965 | epot = -15.2954313258571 | etot = -14.6424332452466 +740000 ekin = 0.151555277793959 | erot = 0.531755895780137 | epot = -15.3257444190018 | etot = -14.6424332454277 +741000 ekin = 0.174012721806636 | erot = 0.539758083454087 | epot = -15.3562040508504 | etot = -14.6424332455896 +742000 ekin = 0.194640916831482 | erot = 0.54709054970013 | epot = -15.3841647122503 | etot = -14.6424332457187 +743000 ekin = 0.211995737398838 | erot = 0.553054125338314 | epot = -15.4074831085433 | etot = -14.6424332458062 +744000 ekin = 0.225100508723079 | erot = 0.557126762310524 | epot = -15.424660516882 | etot = -14.6424332458484 +745000 ekin = 0.233469424487108 | erot = 0.559003260239957 | epot = -15.4349059305735 | etot = -14.6424332458464 +746000 ekin = 0.237079913465558 | erot = 0.558614810500983 | epot = -15.4381279697713 | etot = -14.6424332458048 +747000 ekin = 0.236308652985589 | erot = 0.556125790084016 | epot = -15.4348676888005 | etot = -14.6424332457309 +748000 ekin = 0.231845097888752 | erot = 0.55190707933143 | epot = -15.4261854228542 | etot = -14.642433245634 +749000 ekin = 0.224593843485221 | erot = 0.546487360031015 | epot = -15.4135144490412 | etot = -14.6424332455249 +750000 ekin = 0.215574369393402 | erot = 0.540486233486425 | epot = -15.3984938482944 | etot = -14.6424332454146 +751000 ekin = 0.205824583428198 | erot = 0.534535356766148 | epot = -15.3827931855081 | etot = -14.6424332453138 +752000 ekin = 0.196313335743884 | erot = 0.52919581522017 | epot = -15.3679423961961 | etot = -14.642433245232 +753000 ekin = 0.187866475789629 | erot = 0.524881252733656 | epot = -15.3551809737001 | etot = -14.6424332451768 +754000 ekin = 0.181110613628486 | erot = 0.521796491099562 | epot = -15.3453403498807 | etot = -14.6424332451526 +755000 ekin = 0.176438042206913 | erot = 0.519900210808863 | epot = -15.3387714981765 | etot = -14.6424332451607 +756000 ekin = 0.173994962649932 | erot = 0.518897676286876 | epot = -15.3353258841353 | etot = -14.6424332451985 +757000 ekin = 0.173693190273803 | erot = 0.518265706184404 | epot = -15.3343921417187 | etot = -14.6424332452605 +758000 ekin = 0.175243155018275 | erot = 0.517307659823502 | epot = -15.3349840601801 | etot = -14.6424332453383 +759000 ekin = 0.178203703096672 | erot = 0.515231902166426 | epot = -15.3358688506853 | etot = -14.6424332454222 +760000 ekin = 0.182042463552542 | erot = 0.511243837950911 | epot = -15.3357195470056 | etot = -14.6424332455021 +761000 ekin = 0.186199747764937 | erot = 0.504639825549636 | epot = -15.3332728188833 | etot = -14.6424332455687 +762000 ekin = 0.190149235948647 | erot = 0.494891409035961 | epot = -15.3274738905993 | etot = -14.6424332456147 +763000 ekin = 0.193449921097656 | erot = 0.48171023828929 | epot = -15.3175934050219 | etot = -14.642433245635 +764000 ekin = 0.195785552428858 | erot = 0.465087294353624 | epot = -15.3033060924099 | etot = -14.6424332456274 +765000 ekin = 0.196989678186435 | erot = 0.445303873494018 | epot = -15.2847267972728 | etot = -14.6424332455924 +766000 ekin = 0.197055919183657 | erot = 0.422915440293833 | epot = -15.2624046050103 | etot = -14.6424332455328 +767000 ekin = 0.196134076493791 | erot = 0.398712320924463 | epot = -15.2372796428714 | etot = -14.6424332454532 +768000 ekin = 0.19451309665161 | erot = 0.373662938959324 | epot = -15.2106092809708 | etot = -14.6424332453598 +769000 ekin = 0.192592017625545 | erot = 0.348845887485747 | epot = -15.183871150371 | etot = -14.6424332452597 +770000 ekin = 0.190840163684042 | erot = 0.325376840212043 | epot = -15.1586502490567 | etot = -14.6424332451606 +771000 ekin = 0.189748397224706 | erot = 0.304335529899335 | epot = -15.1365171721945 | etot = -14.6424332450705 +772000 ekin = 0.189774341847512 | erot = 0.286697153920059 | epot = -15.1189047407643 | etot = -14.6424332449968 +773000 ekin = 0.191286034497103 | erot = 0.273271857835136 | epot = -15.1069911372781 | etot = -14.6424332449458 +774000 ekin = 0.194510000604928 | erot = 0.264655458968671 | epot = -15.1015987044965 | etot = -14.6424332449229 +775000 ekin = 0.1994906396753 | erot = 0.261194193154413 | epot = -15.1031180777602 | etot = -14.6424332449305 +776000 ekin = 0.20606747706162 | erot = 0.262965803934266 | epot = -15.1114665259645 | etot = -14.6424332449687 +777000 ekin = 0.213875019082075 | erot = 0.269778568411878 | epot = -15.1260868325288 | etot = -14.6424332450348 +778000 ekin = 0.222366868961501 | erot = 0.281188790675803 | epot = -15.1459889047609 | etot = -14.6424332451236 +779000 ekin = 0.23086210226578 | erot = 0.296535944176041 | epot = -15.1698312916694 | etot = -14.6424332452276 +780000 ekin = 0.238608567016832 | erot = 0.314993169091967 | epot = -15.1960349814467 | etot = -14.6424332453379 +781000 ekin = 0.244855557739749 | erot = 0.335629445236581 | epot = -15.2229182484218 | etot = -14.6424332454454 +782000 ekin = 0.24892761247725 | erot = 0.357478674286814 | epot = -15.2488395323052 | etot = -14.6424332455412 +783000 ekin = 0.250291897528933 | erot = 0.379610269028307 | epot = -15.2723354121746 | etot = -14.6424332456174 +784000 ekin = 0.248613283253142 | erot = 0.401195731122951 | epot = -15.2922422600441 | etot = -14.642433245668 +785000 ekin = 0.243793133451306 | erot = 0.421566090466591 | epot = -15.307792469607 | etot = -14.6424332456891 +786000 ekin = 0.235989501853544 | erot = 0.440255905206922 | epot = -15.3186786527391 | etot = -14.6424332456787 +787000 ekin = 0.225617610785755 | erot = 0.457030673432498 | epot = -15.3250815298558 | etot = -14.6424332456375 +788000 ekin = 0.213330260903068 | erot = 0.471895861696116 | epot = -15.3276593681681 | etot = -14.6424332455689 +789000 ekin = 0.199978499678474 | erot = 0.485087183883212 | epot = -15.3274989290401 | etot = -14.6424332454784 +790000 ekin = 0.186553834704413 | erot = 0.497043141243068 | epot = -15.3260302213206 | etot = -14.6424332453731 +791000 ekin = 0.174114766793401 | erot = 0.508362048570016 | epot = -15.3249100606255 | etot = -14.6424332452621 +792000 ekin = 0.163702420432354 | erot = 0.519746739181041 | epot = -15.3258824047684 | etot = -14.642433245155 +793000 ekin = 0.156252224966272 | erot = 0.531940822989567 | epot = -15.3306262930174 | etot = -14.6424332450615 +794000 ekin = 0.152510350034305 | erot = 0.545660777315136 | epot = -15.3406043723396 | etot = -14.6424332449902 +795000 ekin = 0.15296425115691 | erot = 0.561528326981077 | epot = -15.3569258230862 | etot = -14.6424332449482 +796000 ekin = 0.157795747355293 | erot = 0.58000757877803 | epot = -15.3802365710733 | etot = -14.64243324494 +797000 ekin = 0.166862457855209 | erot = 0.601351255569628 | epot = -15.4106469583921 | etot = -14.6424332449673 +798000 ekin = 0.179709603428639 | erot = 0.625560121845548 | epot = -15.4477029703033 | etot = -14.6424332450291 +799000 ekin = 0.195609966057174 | erot = 0.652359247176621 | epot = -15.4904024583554 | etot = -14.6424332451216 +800000 ekin = 0.213626158786275 | erot = 0.681194021873727 | epot = -15.5372534258987 | etot = -14.6424332452387 +801000 ekin = 0.23268704018842 | erot = 0.711247726386662 | epot = -15.5863680119477 | etot = -14.6424332453727 +802000 ekin = 0.251669429101161 | erot = 0.74148091983623 | epot = -15.6355835944521 | etot = -14.6424332455147 +803000 ekin = 0.269477067853805 | erot = 0.77069100842129 | epot = -15.6826013219308 | etot = -14.6424332456557 +804000 ekin = 0.285110541453744 | erot = 0.797588259158567 | epot = -15.7251320463987 | etot = -14.6424332457864 +805000 ekin = 0.297723982502972 | erot = 0.820882528799733 | epot = -15.7610397572013 | etot = -14.6424332458986 +806000 ekin = 0.306666387684833 | erot = 0.839373432913609 | epot = -15.7884730665839 | etot = -14.6424332459854 +807000 ekin = 0.31150697555439 | erot = 0.852035914445983 | epot = -15.805976136042 | etot = -14.6424332460416 +808000 ekin = 0.312045176252642 | erot = 0.858093398528306 | epot = -15.8125718208452 | etot = -14.6424332460642 +809000 ekin = 0.308306642387692 | erot = 0.857071970758726 | epot = -15.8078118591988 | etot = -14.6424332460524 +810000 ekin = 0.300527220561155 | erot = 0.848831113928873 | epot = -15.7917915804976 | etot = -14.6424332460076 +811000 ekin = 0.289127204421254 | erot = 0.833569138622274 | epot = -15.7651295889768 | etot = -14.6424332459333 +812000 ekin = 0.274678427602453 | erot = 0.81180411649313 | epot = -15.7289157899302 | etot = -14.6424332458346 +813000 ekin = 0.25786683558395 | erot = 0.784333459542784 | epot = -15.6846335408444 | etot = -14.6424332457177 +814000 ekin = 0.239453080594243 | erot = 0.752176980196514 | epot = -15.6340633063802 | etot = -14.6424332455895 +815000 ekin = 0.220233415151703 | erot = 0.716509170266734 | epot = -15.5791758308754 | etot = -14.642433245457 +816000 ekin = 0.201002751046678 | erot = 0.678586569748113 | epot = -15.5220225661216 | etot = -14.6424332453268 +817000 ekin = 0.182521261080269 | erot = 0.639675603864976 | epot = -15.4646301101501 | etot = -14.6424332452049 +818000 ekin = 0.16548540152786 | erot = 0.600985363831456 | epot = -15.4089040104558 | etot = -14.6424332450964 +819000 ekin = 0.15050378978042 | erot = 0.563608719249299 | epot = -15.3565457540354 | etot = -14.6424332450057 +820000 ekin = 0.138078032178478 | erot = 0.528474068972393 | epot = -15.3089853460865 | etot = -14.6424332449356 +821000 ekin = 0.128588386730135 | erot = 0.496309093117806 | epot = -15.2673307247362 | etot = -14.6424332448883 +822000 ekin = 0.122284066136812 | erot = 0.467617125515789 | epot = -15.2323344365172 | etot = -14.6424332448646 +823000 ekin = 0.119278020924339 | erot = 0.44266622847877 | epot = -15.2043774942677 | etot = -14.6424332448646 +824000 ekin = 0.119546158603677 | erot = 0.421490682738665 | epot = -15.1834700862295 | etot = -14.6424332448872 +825000 ekin = 0.122931110514549 | erot = 0.403904342223771 | epot = -15.1692686976685 | etot = -14.6424332449302 +826000 ekin = 0.129150803764327 | erot = 0.389525075000029 | epot = -15.161109123755 | etot = -14.6424332449907 +827000 ekin = 0.137812176399179 | erot = 0.377809252270532 | epot = -15.1580546737345 | etot = -14.6424332450648 +828000 ekin = 0.148430331608382 | erot = 0.368094906962796 | epot = -15.1589584837191 | etot = -14.6424332451479 +829000 ekin = 0.160453205761696 | erot = 0.359651737511967 | epot = -15.1625381885082 | etot = -14.6424332452346 +830000 ekin = 0.17329138289678 | erot = 0.351735589545236 | epot = -15.1674602177611 | etot = -14.6424332453191 +831000 ekin = 0.186352012962992 | erot = 0.343644456329796 | epot = -15.1724297146884 | etot = -14.6424332453957 +832000 ekin = 0.19907492460549 | erot = 0.334772487920949 | epot = -15.1762806579855 | etot = -14.642433245459 +833000 ekin = 0.21096808488054 | erot = 0.324658115188717 | epot = -15.1780594455737 | etot = -14.6424332455044 +834000 ekin = 0.22163875725698 | erot = 0.313022323442326 | epot = -15.1770943262282 | etot = -14.6424332455289 +835000 ekin = 0.230816330001966 | erot = 0.299793483326653 | epot = -15.1730430588596 | etot = -14.642433245531 +836000 ekin = 0.238363132174234 | erot = 0.28511603996084 | epot = -15.1659124176466 | etot = -14.6424332455115 +837000 ekin = 0.244270841530998 | erot = 0.269341751259632 | epot = -15.1560458382641 | etot = -14.6424332454734 +838000 ekin = 0.248642320235733 | erot = 0.25300390410384 | epot = -15.1440794697607 | etot = -14.6424332454212 +839000 ekin = 0.251661569327697 | erot = 0.23677675898714 | epot = -15.1308715736755 | etot = -14.6424332453607 +840000 ekin = 0.253557306828274 | erot = 0.221424057161473 | epot = -15.1174146092878 | etot = -14.642433245298 +841000 ekin = 0.254567562696821 | erot = 0.207741475743574 | epot = -15.104742283679 | etot = -14.6424332452386 +842000 ekin = 0.254912814683751 | erot = 0.196498262354278 | epot = -15.0938443222248 | etot = -14.6424332451868 +843000 ekin = 0.254783130765828 | erot = 0.188382921787058 | epot = -15.085599297698 | etot = -14.6424332451451 +844000 ekin = 0.254340789697888 | erot = 0.183956927272106 | epot = -15.0807309620847 | etot = -14.6424332451147 +845000 ekin = 0.253734932891713 | erot = 0.183619247980611 | epot = -15.0797874259676 | etot = -14.6424332450953 +846000 ekin = 0.253120504196155 | erot = 0.187583282239862 | epot = -15.0831370315226 | etot = -14.6424332450866 +847000 ekin = 0.252671650088266 | erot = 0.195866742639111 | epot = -15.0909716378154 | etot = -14.642433245088 +848000 ekin = 0.25258091531028 | erot = 0.20829422246314 | epot = -15.1033083828732 | etot = -14.6424332450998 +849000 ekin = 0.253039966848252 | erot = 0.224511555531826 | epot = -15.1199847675027 | etot = -14.6424332451227 +850000 ekin = 0.254204001798515 | erot = 0.244010590097797 | epot = -15.1406478370536 | etot = -14.6424332451573 +851000 ekin = 0.256148339026787 | erot = 0.26616256360263 | epot = -15.1647441478333 | etot = -14.6424332452039 +852000 ekin = 0.258829686440588 | erot = 0.290257858698213 | epot = -15.1915207904 | etot = -14.6424332452612 +853000 ekin = 0.262064657828587 | erot = 0.315549558167727 | epot = -15.2200474613225 | etot = -14.6424332453262 +854000 ekin = 0.265534116122648 | erot = 0.341297947736379 | epot = -15.2492653092531 | etot = -14.6424332453941 +855000 ekin = 0.26881517465358 | erot = 0.366813004430893 | epot = -15.2780614245436 | etot = -14.6424332454591 +856000 ekin = 0.271435486954603 | erot = 0.391492007901445 | epot = -15.305360740371 | etot = -14.642433245515 +857000 ekin = 0.272939108063008 | erot = 0.414849750473414 | epot = -15.3302221040928 | etot = -14.6424332455564 +858000 ekin = 0.272951155039785 | erot = 0.436539390688027 | epot = -15.3519237913071 | etot = -14.6424332455793 +859000 ekin = 0.271229880676472 | erot = 0.456362750059341 | epot = -15.3700258763176 | etot = -14.6424332455817 +860000 ekin = 0.267698633833911 | erot = 0.474269718460682 | epot = -15.3844015978589 | etot = -14.6424332455643 +861000 ekin = 0.262455001752904 | erot = 0.490347316007815 | epot = -15.3952355632896 | etot = -14.6424332455289 +862000 ekin = 0.255758797176706 | erot = 0.504799761298941 | epot = -15.402991803955 | etot = -14.6424332454794 +863000 ekin = 0.248003564341433 | erot = 0.517921532812514 | epot = -15.4083583425743 | etot = -14.6424332454204 +864000 ekin = 0.23967765558487 | erot = 0.5300658235034 | epot = -15.4121767244453 | etot = -14.642433245357 +865000 ekin = 0.23132088944539 | erot = 0.541610953534341 | epot = -15.4153650882739 | etot = -14.6424332452941 +866000 ekin = 0.223481813676297 | erot = 0.552927233331988 | epot = -15.4188422922445 | etot = -14.6424332452362 +867000 ekin = 0.216679174491969 | erot = 0.564346499432351 | epot = -15.4234589191111 | etot = -14.6424332451867 +868000 ekin = 0.211369750018244 | erot = 0.57613613893885 | epot = -15.4299391341058 | etot = -14.6424332451487 +869000 ekin = 0.207923502308331 | erot = 0.588478941151472 | epot = -15.4388356885839 | etot = -14.6424332451241 +870000 ekin = 0.206606153000455 | erot = 0.601459626890416 | epot = -15.4504990250046 | etot = -14.6424332451137 +871000 ekin = 0.207568796758621 | erot = 0.615058451105655 | epot = -15.4650604929822 | etot = -14.6424332451179 +872000 ekin = 0.210843969902065 | erot = 0.62915187575959 | epot = -15.4824290907976 | etot = -14.642433245136 +873000 ekin = 0.216347593119461 | erot = 0.643519970833663 | epot = -15.5023008091198 | etot = -14.6424332451666 +874000 ekin = 0.223886305143511 | erot = 0.65785990973072 | epot = -15.5241794600822 | etot = -14.6424332452079 +875000 ekin = 0.233169807553207 | erot = 0.67180466221101 | epot = -15.5474077150216 | etot = -14.6424332452574 +876000 ekin = 0.243827877963662 | erot = 0.684945735800061 | epot = -15.5712068590757 | etot = -14.642433245312 +877000 ekin = 0.255431632545988 | erot = 0.696858567354671 | epot = -15.5947234452691 | etot = -14.6424332453684 +878000 ekin = 0.267518408513276 | erot = 0.707128927388885 | epot = -15.6170805813255 | etot = -14.6424332454234 +879000 ekin = 0.279619300259048 | erot = 0.71537849572129 | epot = -15.6374310414537 | etot = -14.6424332454734 +880000 ekin = 0.291287955020511 | erot = 0.721287639199272 | epot = -15.6550088397353 | etot = -14.6424332455155 +881000 ekin = 0.30212877846463 | erot = 0.724613422810775 | epot = -15.6691754468226 | etot = -14.6424332455472 +882000 ekin = 0.311822304068824 | erot = 0.725201068176889 | epot = -15.6794566178125 | etot = -14.6424332455668 +883000 ekin = 0.320145243787706 | erot = 0.722987481104172 | epot = -15.6855659704655 | etot = -14.6424332455736 +884000 ekin = 0.326982762198909 | erot = 0.717996120159159 | epot = -15.6874121279265 | etot = -14.6424332455684 +885000 ekin = 0.332330882212481 | erot = 0.710323349672059 | epot = -15.6850874774374 | etot = -14.6424332455528 +886000 ekin = 0.33628767333099 | erot = 0.700117442976239 | epot = -15.678838361837 | etot = -14.6424332455298 +887000 ekin = 0.339032964151614 | erot = 0.687552454437006 | epot = -15.6690186640916 | etot = -14.642433245503 +888000 ekin = 0.340797654544347 | erot = 0.67280010094551 | epot = -15.6560310009666 | etot = -14.6424332454768 +889000 ekin = 0.341825106158976 | erot = 0.656003407102339 | epot = -15.6402617587166 | etot = -14.6424332454552 +890000 ekin = 0.342328347575176 | erot = 0.63725601316603 | epot = -15.6220176061831 | etot = -14.6424332454419 +891000 ekin = 0.342447730492056 | erot = 0.616590618570594 | epot = -15.601471594502 | etot = -14.6424332454393 +892000 ekin = 0.342214057411724 | erot = 0.593979026506924 | epot = -15.5786263293674 | etot = -14.6424332454488 +893000 ekin = 0.341522004910123 | erot = 0.569344767734232 | epot = -15.5533000181139 | etot = -14.6424332454695 +894000 ekin = 0.340117934117577 | erot = 0.542587519917294 | epot = -15.5251386995343 | etot = -14.6424332454994 +895000 ekin = 0.337605044782497 | erot = 0.51361677898196 | epot = -15.4936550692992 | etot = -14.6424332455348 +896000 ekin = 0.333467462872322 | erot = 0.482390775175684 | epot = -15.4582914836184 | etot = -14.6424332455704 +897000 ekin = 0.327113397522066 | erot = 0.448955709004578 | epot = -15.418502352127 | etot = -14.6424332456003 +898000 ekin = 0.317936017621476 | erot = 0.413480165460528 | epot = -15.3738494287003 | etot = -14.6424332456182 +899000 ekin = 0.305389123797598 | erot = 0.376280077470489 | epot = -15.3241024468861 | etot = -14.642433245618 +900000 ekin = 0.289072881398049 | erot = 0.337830752319602 | epot = -15.2693368793114 | etot = -14.6424332455938 +901000 ekin = 0.268822686263612 | erot = 0.298764046956934 | epot = -15.2100199787618 | etot = -14.6424332455413 +902000 ekin = 0.244791653973738 | erot = 0.259850521116738 | epot = -15.1470754205486 | etot = -14.6424332454581 +903000 ekin = 0.217514571467803 | erot = 0.221968047208507 | epot = -15.0819158640206 | etot = -14.6424332453443 +904000 ekin = 0.187939204416829 | erot = 0.186059692010109 | epot = -15.0164321416307 | etot = -14.6424332452037 +905000 ekin = 0.157410847736455 | erot = 0.153084564881008 | epot = -14.9529286576612 | etot = -14.6424332450437 +906000 ekin = 0.127599356275899 | erot = 0.123965703542346 | epot = -14.8939983046941 | etot = -14.6424332448759 +907000 ekin = 0.100365589134322 | erot = 0.0995389863868474 | epot = -14.8423378202363 | etot = -14.6424332447151 +908000 ekin = 0.077575985596966 | erot = 0.0805066337376087 | epot = -14.800515863912 | etot = -14.6424332445775 +909000 ekin = 0.0608876950043041 | erot = 0.0673982354547353 | epot = -14.7707191749375 | etot = -14.6424332444784 +910000 ekin = 0.0515382922982525 | erot = 0.0605415547693243 | epot = -14.7545130914978 | etot = -14.6424332444302 +911000 ekin = 0.0501789452889699 | erot = 0.0600446989615507 | epot = -14.7526568886895 | etot = -14.642433244439 +912000 ekin = 0.0567846925720978 | erot = 0.065790645022677 | epot = -14.7650085820984 | etot = -14.6424332445036 +913000 ekin = 0.0706603747930292 | erot = 0.0774445361871137 | epot = -14.7905381555968 | etot = -14.6424332446166 +914000 ekin = 0.0905398584091615 | erot = 0.0944735694308371 | epot = -14.8274466726047 | etot = -14.6424332447647 +915000 ekin = 0.114756144628398 | erot = 0.116178630208142 | epot = -14.8733680197681 | etot = -14.6424332449316 +916000 ekin = 0.141447043402251 | erot = 0.141736093139704 | epot = -14.9256163816432 | etot = -14.6424332451012 +917000 ekin = 0.168758535419812 | erot = 0.170247440489189 | epot = -14.9814392211683 | etot = -14.6424332452593 +918000 ekin = 0.195014913439607 | erot = 0.200793639368855 | epot = -15.0382417982036 | etot = -14.6424332453951 +919000 ekin = 0.218837422083647 | erot = 0.232490666336242 | epot = -15.0937613339215 | etot = -14.6424332455016 +920000 ekin = 0.239206641023718 | erot = 0.264542267092076 | epot = -15.1461821536915 | etot = -14.6424332455757 +921000 ekin = 0.255474577148654 | erot = 0.296286050802385 | epot = -15.1941938735684 | etot = -14.6424332456174 +922000 ekin = 0.267338631215765 | erot = 0.327229363205489 | epot = -15.2370012400499 | etot = -14.6424332456286 +923000 ekin = 0.274791412214202 | erot = 0.357072039937939 | epot = -15.2742966977655 | etot = -14.6424332456134 +924000 ekin = 0.278059017516371 | erot = 0.385714059433155 | epot = -15.3062063225259 | etot = -14.6424332455763 +925000 ekin = 0.277537405168372 | erot = 0.41324722009601 | epot = -15.3332178707874 | etot = -14.642433245523 +926000 ekin = 0.273733135238329 | erot = 0.439931173662005 | epot = -15.3560975543592 | etot = -14.6424332454589 +927000 ekin = 0.267211859641524 | erot = 0.466155363882809 | epot = -15.3758004689143 | etot = -14.6424332453899 +928000 ekin = 0.258555847536078 | erot = 0.492389553503158 | epot = -15.3933786463609 | etot = -14.6424332453217 +929000 ekin = 0.248330567891891 | erot = 0.519126582982283 | epot = -15.4098903961336 | etot = -14.6424332452594 +930000 ekin = 0.237059747166165 | erot = 0.546821711632301 | epot = -15.4263147040064 | etot = -14.6424332452079 +931000 ekin = 0.22520814480582 | erot = 0.575833282923993 | epot = -15.4434746729008 | etot = -14.6424332451709 +932000 ekin = 0.213171319365827 | erot = 0.606369490852174 | epot = -15.4619740553694 | etot = -14.6424332451514 +933000 ekin = 0.201271722995889 | erot = 0.63844569037927 | epot = -15.482150658526 | etot = -14.6424332451508 +934000 ekin = 0.189760460110152 | erot = 0.671856006699522 | epot = -15.5040497119791 | etot = -14.6424332451694 +935000 ekin = 0.178823941838377 | erot = 0.706161996587761 | epot = -15.527419183632 | etot = -14.6424332452058 +936000 ekin = 0.168594479114955 | erot = 0.740699865837585 | epot = -15.55172759021 | etot = -14.6424332452575 +937000 ekin = 0.159163635634861 | erot = 0.774606336206385 | epot = -15.5762032171619 | etot = -14.6424332453207 +938000 ekin = 0.150596971914849 | erot = 0.806861786796458 | epot = -15.5998920041019 | etot = -14.6424332453906 +939000 ekin = 0.142948711632359 | erot = 0.836347883526831 | epot = -15.6217298406214 | etot = -14.6424332454622 +940000 ekin = 0.136274889171099 | erot = 0.861915676028948 | epot = -15.64062381073 | etot = -14.6424332455299 +941000 ekin = 0.130643703198872 | erot = 0.882459199120565 | epot = -15.6555361479082 | etot = -14.6424332455888 +942000 ekin = 0.126142088160694 | erot = 0.896989065172162 | epot = -15.6655643989671 | etot = -14.6424332456342 +943000 ekin = 0.122877886110172 | erot = 0.904700444358873 | epot = -15.6700115761318 | etot = -14.6424332456628 +944000 ekin = 0.120977407412063 | erot = 0.905030230236876 | epot = -15.6684408833212 | etot = -14.6424332456723 +945000 ekin = 0.120578563690669 | erot = 0.897699054745604 | epot = -15.6607108640983 | etot = -14.642433245662 +946000 ekin = 0.12182010359348 | erot = 0.882735070928404 | epot = -15.6469884201544 | etot = -14.6424332456325 +947000 ekin = 0.124827761129084 | erot = 0.86047793559626 | epot = -15.6277389423113 | etot = -14.642433245586 +948000 ekin = 0.129698334168674 | erot = 0.831563037037796 | epot = -15.6036946167321 | etot = -14.6424332455257 +949000 ekin = 0.13648285755817 | erot = 0.796887554722047 | epot = -15.5758036577362 | etot = -14.6424332454559 +950000 ekin = 0.14517013893121 | erot = 0.757561255988166 | epot = -15.545164640301 | etot = -14.6424332453816 +951000 ekin = 0.155672002995183 | erot = 0.71484591609363 | epot = -15.5129511643966 | etot = -14.6424332453078 +952000 ekin = 0.167811650836291 | erot = 0.670087833250127 | epot = -15.480332729326 | etot = -14.6424332452396 +953000 ekin = 0.181316579471303 | erot = 0.624648095211848 | epot = -15.4483979198644 | etot = -14.6424332451812 +954000 ekin = 0.195817500701208 | erot = 0.579835080695611 | epot = -15.4180858265331 | etot = -14.6424332451363 +955000 ekin = 0.21085460687672 | erot = 0.536843219768569 | epot = -15.3901310717525 | etot = -14.6424332451072 +956000 ekin = 0.225892299837344 | erot = 0.496701376791255 | epot = -15.3650269217236 | etot = -14.642433245095 +957000 ekin = 0.240343066498587 | erot = 0.460233438093626 | epot = -15.3430097496914 | etot = -14.6424332450992 +958000 ekin = 0.253600493839353 | erot = 0.428032849893872 | epot = -15.324066588851 | etot = -14.6424332451178 +959000 ekin = 0.265080433748287 | erot = 0.400452005458765 | epot = -15.3079656843544 | etot = -14.6424332451473 +960000 ekin = 0.274268068130606 | erot = 0.377606549449485 | epot = -15.2943078627635 | etot = -14.6424332451834 +961000 ekin = 0.280767178003658 | erot = 0.359393861249483 | epot = -15.2825942844742 | etot = -14.642433245221 +962000 ekin = 0.284346484063545 | erot = 0.345524198816493 | epot = -15.2723039281349 | etot = -14.6424332452549 +963000 ekin = 0.28497681608998 | erot = 0.33556223232907 | epot = -15.2629722936994 | etot = -14.6424332452804 +964000 ekin = 0.282852494248157 | erot = 0.328975986496775 | epot = -15.2542617260389 | etot = -14.642433245294 +965000 ekin = 0.278391086615737 | erot = 0.325189577598745 | epot = -15.2460139095084 | etot = -14.6424332452939 +966000 ekin = 0.272207924679743 | erot = 0.323635640150781 | epot = -15.2382768101107 | etot = -14.6424332452802 +967000 ekin = 0.265065367870864 | erot = 0.323803079987444 | epot = -15.2313016931133 | etot = -14.642433245255 +968000 ekin = 0.25780129371415 | erot = 0.325275872290811 | epot = -15.2255104112269 | etot = -14.6424332452219 +969000 ekin = 0.251245661474385 | erot = 0.327759142576306 | epot = -15.2214380492365 | etot = -14.6424332451859 +970000 ekin = 0.246137008993216 | erot = 0.331089781181249 | epot = -15.2196600353262 | etot = -14.6424332451517 +971000 ekin = 0.243051319616145 | erot = 0.33523032566537 | epot = -15.2207148904055 | etot = -14.642433245124 +972000 ekin = 0.242353409638764 | erot = 0.340246678804933 | epot = -15.2250333335501 | etot = -14.6424332451064 +973000 ekin = 0.244176338162503 | erot = 0.346272190710957 | epot = -15.2328817739746 | etot = -14.6424332451011 +974000 ekin = 0.248428661658007 | erot = 0.353462430362089 | epot = -15.2443243371296 | etot = -14.6424332451095 +975000 ekin = 0.254824314802991 | erot = 0.361946299430811 | epot = -15.2592038593653 | etot = -14.6424332451315 +976000 ekin = 0.262926848820441 | erot = 0.371779749930123 | epot = -15.277139843917 | etot = -14.6424332451665 +977000 ekin = 0.272199235330791 | erot = 0.382908123264411 | epot = -15.2975406038079 | etot = -14.6424332452127 +978000 ekin = 0.282052066851645 | erot = 0.395142048097818 | epot = -15.3196273602177 | etot = -14.6424332452682 +979000 ekin = 0.291885751913936 | erot = 0.408150081471835 | epot = -15.3424690787158 | etot = -14.6424332453301 +980000 ekin = 0.301125083789936 | erot = 0.421469125223117 | epot = -15.365027454408 | etot = -14.642433245395 +981000 ekin = 0.309246535917406 | erot = 0.434531423656849 | epot = -15.3862112050333 | etot = -14.642433245459 +982000 ekin = 0.315799497490907 | erot = 0.446704965617073 | epot = -15.4049377086261 | etot = -14.6424332455181 +983000 ekin = 0.320422573221183 | erot = 0.457342632744156 | epot = -15.4201984515336 | etot = -14.6424332455683 +984000 ekin = 0.322855465258642 | erot = 0.465834622599602 | epot = -15.431123333464 | etot = -14.6424332456058 +985000 ekin = 0.322946302475343 | erot = 0.471658590974231 | epot = -15.4370381390774 | etot = -14.6424332456279 +986000 ekin = 0.320653917805922 | erot = 0.474422556590712 | epot = -15.4375097200295 | etot = -14.6424332456328 +987000 ekin = 0.316044627362369 | erot = 0.473896755515841 | epot = -15.4323746284984 | etot = -14.6424332456202 +988000 ekin = 0.309283477268975 | erot = 0.470032116945433 | epot = -15.421748839805 | etot = -14.6424332455906 +989000 ekin = 0.300620522169441 | erot = 0.462964620622199 | epot = -15.4060183883375 | etot = -14.6424332455459 +990000 ekin = 0.290373280691476 | erot = 0.45300626299518 | epot = -15.3858127891754 | etot = -14.6424332454887 +991000 ekin = 0.278906915705959 | erot = 0.440624526219509 | epot = -15.3619646873478 | etot = -14.6424332454224 +992000 ekin = 0.266613826415441 | erot = 0.426413006891514 | epot = -15.3354600786573 | etot = -14.6424332453503 +993000 ekin = 0.253894212446822 | erot = 0.411056197524864 | epot = -15.3073836552479 | etot = -14.6424332452762 +994000 ekin = 0.241138837000364 | erot = 0.395291372388786 | epot = -15.2788634545923 | etot = -14.6424332452032 +995000 ekin = 0.228714768907212 | erot = 0.379870207855612 | epot = -15.2510182218971 | etot = -14.6424332451343 +996000 ekin = 0.2169544174706 | erot = 0.365522282707863 | epot = -15.2249099452504 | etot = -14.642433245072 +997000 ekin = 0.206147766456188 | erot = 0.352922066139109 | epot = -15.2015030776136 | etot = -14.6424332450183 +998000 ekin = 0.196537413157987 | erot = 0.342660495991805 | epot = -15.1816311541246 | etot = -14.6424332449748 +999000 ekin = 0.188315843913178 | erot = 0.335221830006205 | epot = -15.1659709188618 | etot = -14.6424332449424 +1000000 ekin = 0.181624323067817 | erot = 0.330966139649826 | epot = -15.1550237076397 | etot = -14.642433244922 + 1000000 0.013453654 -1.5270261 0.011523695 -1.4973399 -8.4815516e-05 +Loop time of 29.1595 on 4 procs for 1000000 steps with 10 atoms + +Performance: 29630.171 tau/day, 34294.179 timesteps/s +96.5% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.8549 | 9.7585 | 17.369 | 226.0 | 33.47 +Bond | 0.12382 | 0.38401 | 0.60938 | 32.9 | 1.32 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 2.9104 | 3.7862 | 4.6404 | 31.7 | 12.98 +Output | 2e-05 | 2.775e-05 | 3.1e-05 | 0.0 | 0.00 +Modify | 0.27411 | 1.1629 | 1.994 | 64.7 | 3.99 +Other | | 14.07 | | | 48.24 + +Nlocal: 2.5 ave 5 max 0 min +Histogram: 1 0 1 0 0 0 0 0 1 1 +Nghost: 7.5 ave 10 max 5 min +Histogram: 1 0 1 0 0 0 0 0 1 1 +Neighs: 17.5 ave 33 max 0 min +Histogram: 1 0 1 0 0 0 0 0 1 1 + +Total # of neighbors = 70 +Ave neighs/atom = 7 +Ave special neighs/atom = 3.6 +Neighbor list builds = 0 +Dangerous builds = 0 + +#write_restart config.${number}.* +Total wall time: 0:00:29 diff --git a/examples/USER/cgdna/examples/oxDNA/duplex1/log.27Nov18.duplex1.g++.1 b/examples/USER/cgdna/examples/oxDNA/duplex1/log.27Nov18.duplex1.g++.1 deleted file mode 100644 index abbd917f05..0000000000 --- a/examples/USER/cgdna/examples/oxDNA/duplex1/log.27Nov18.duplex1.g++.1 +++ /dev/null @@ -1,172 +0,0 @@ -LAMMPS (27 Nov 2018) - 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 - -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 seqav 0.1 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 seqav 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 seqav 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 seqav 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/dot -#fix 1 all nve/dotc/langevin 0.1 0.1 0.03 457145 angmom 10 -#fix 1 all nve/asphere -#fix 2 all langevin 0.1 0.1 0.03 457145 angmom 10 - -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 = ${etot}" screen yes -fix 5 all print 1000 "$(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_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 10000 -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 - attributes: half, newton off - pair build: half/bin/newtoff - stencil: half/bin/3d/newtoff - bin: standard - (2) pair oxdna/stk, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (3) pair oxdna/hbond, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (4) pair oxdna/xstk, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (5) pair oxdna/coaxstk, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none -Per MPI rank memory allocation (min/avg/max) = 2.859 | 2.859 | 2.859 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 0 -1.4711818 0.0069384985 -1.4642433 -6.2745089e-05 -1000 ekin = 0.00113448721737003 | erot = 0.00413455947734281 | epot = -14.6477022915193 | etot = -14.6424332448246 -2000 ekin = 0.00449927223902336 | erot = 0.0164446434455805 | epot = -14.6633771605337 | etot = -14.6424332448491 -3000 ekin = 0.00997964450841065 | erot = 0.0366523356056461 | epot = -14.6890652250033 | etot = -14.6424332448892 -4000 ekin = 0.0173888111295073 | erot = 0.0643039804300221 | epot = -14.7241260365031 | etot = -14.6424332449436 -5000 ekin = 0.0264744514136619 | erot = 0.0987844033142066 | epot = -14.7676920997383 | etot = -14.6424332450104 -6000 ekin = 0.0369277948556079 | erot = 0.139336571052565 | epot = -14.8186976109956 | etot = -14.6424332450875 -7000 ekin = 0.04839505571915 | erot = 0.18508629569208 | epot = -14.8759145965832 | etot = -14.642433245172 -8000 ekin = 0.0604909336920643 | erot = 0.23507130752353 | epot = -14.9379954864767 | etot = -14.6424332452611 -9000 ekin = 0.0728137406440561 | erot = 0.288273694501537 | epot = -15.003520680497 | etot = -14.6424332453514 -10000 ekin = 0.0849615563085879 | erot = 0.343654369293472 | epot = -15.0710491710418 | etot = -14.6424332454398 - 10000 0.0062934486 -1.5138305 0.0067255788 -1.4986088 -9.9021593e-05 -Loop time of 0.141929 on 1 procs for 10000 steps with 10 atoms - -Performance: 60875.649 tau/day, 70457.927 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 | 0.11467 | 0.11467 | 0.11467 | 0.0 | 80.79 -Bond | 0.0050094 | 0.0050094 | 0.0050094 | 0.0 | 3.53 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.0013616 | 0.0013616 | 0.0013616 | 0.0 | 0.96 -Output | 4.0531e-06 | 4.0531e-06 | 4.0531e-06 | 0.0 | 0.00 -Modify | 0.017901 | 0.017901 | 0.017901 | 0.0 | 12.61 -Other | | 0.002982 | | | 2.10 - -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: 0:00:00 diff --git a/examples/USER/cgdna/examples/oxDNA/duplex1/log.27Nov18.duplex1.g++.4 b/examples/USER/cgdna/examples/oxDNA/duplex1/log.27Nov18.duplex1.g++.4 deleted file mode 100644 index 78712bf913..0000000000 --- a/examples/USER/cgdna/examples/oxDNA/duplex1/log.27Nov18.duplex1.g++.4 +++ /dev/null @@ -1,172 +0,0 @@ -LAMMPS (27 Nov 2018) - 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 - -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 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 seqav 0.1 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 seqav 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 seqav 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 seqav 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/dot -#fix 1 all nve/dotc/langevin 0.1 0.1 0.03 457145 angmom 10 -#fix 1 all nve/asphere -#fix 2 all langevin 0.1 0.1 0.03 457145 angmom 10 - -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 = ${etot}" screen yes -fix 5 all print 1000 "$(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_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 10000 -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 - attributes: half, newton off - pair build: half/bin/newtoff - stencil: half/bin/3d/newtoff - bin: standard - (2) pair oxdna/stk, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (3) pair oxdna/hbond, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (4) pair oxdna/xstk, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (5) pair oxdna/coaxstk, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none -Per MPI rank memory allocation (min/avg/max) = 7.341 | 7.523 | 7.705 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 0 -1.4711818 0.0069384985 -1.4642433 -6.2745089e-05 -1000 ekin = 0.00113448721737009 | erot = 0.0041345594773427 | epot = -14.6477022915193 | etot = -14.6424332448246 -2000 ekin = 0.00449927223902292 | erot = 0.0164446434455803 | epot = -14.6633771605337 | etot = -14.6424332448491 -3000 ekin = 0.00997964450840756 | erot = 0.0366523356056465 | epot = -14.6890652250033 | etot = -14.6424332448892 -4000 ekin = 0.017388811129498 | erot = 0.0643039804300254 | epot = -14.7241260365031 | etot = -14.6424332449436 -5000 ekin = 0.0264744514136422 | erot = 0.098784403314214 | epot = -14.7676920997383 | etot = -14.6424332450104 -6000 ekin = 0.0369277948555727 | erot = 0.139336571052581 | epot = -14.8186976109956 | etot = -14.6424332450875 -7000 ekin = 0.0483950557190949 | erot = 0.185086295692111 | epot = -14.8759145965832 | etot = -14.642433245172 -8000 ekin = 0.0604909336919856 | erot = 0.235071307523583 | epot = -14.9379954864767 | etot = -14.6424332452611 -9000 ekin = 0.0728137406439517 | erot = 0.288273694501617 | epot = -15.003520680497 | etot = -14.6424332453514 -10000 ekin = 0.0849615563084573 | erot = 0.34365436929359 | epot = -15.0710491710418 | etot = -14.6424332454398 - 10000 0.0062934486 -1.5138305 0.0067255788 -1.4986088 -0.00010196899 -Loop time of 0.134536 on 4 procs for 10000 steps with 10 atoms - -Performance: 64220.659 tau/day, 74329.466 timesteps/s -97.3% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.0030077 | 0.052212 | 0.093066 | 17.4 | 38.81 -Bond | 0.00061846 | 0.00234 | 0.0039451 | 2.8 | 1.74 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.013431 | 0.014091 | 0.014596 | 0.4 | 10.47 -Output | 5.0783e-05 | 5.1141e-05 | 5.1498e-05 | 0.0 | 0.04 -Modify | 0.0011578 | 0.0059478 | 0.010331 | 4.8 | 4.42 -Other | | 0.05989 | | | 44.52 - -Nlocal: 2.5 ave 5 max 0 min -Histogram: 1 0 1 0 0 0 0 0 1 1 -Nghost: 7.5 ave 10 max 5 min -Histogram: 1 0 1 0 0 0 0 0 1 1 -Neighs: 17.5 ave 33 max 0 min -Histogram: 1 0 1 0 0 0 0 0 1 1 - -Total # of neighbors = 70 -Ave neighs/atom = 7 -Ave special neighs/atom = 3.6 -Neighbor list builds = 0 -Dangerous builds = 0 - -#write_restart config.${number}.* -Total wall time: 0:00:00 diff --git a/examples/USER/cgdna/examples/oxDNA/duplex2/data.duplex2 b/examples/USER/cgdna/examples/oxDNA/duplex2/data.duplex2 index 6547def910..72872d431a 100644 --- a/examples/USER/cgdna/examples/oxDNA/duplex2/data.duplex2 +++ b/examples/USER/cgdna/examples/oxDNA/duplex2/data.duplex2 @@ -38,7 +38,7 @@ Atoms 15 3 4.860249842674773e-01 3.518234140414733e-01 3.897628551303119e-01 2 1 1 16 4 5.999999999999995e-01 -3.330669073875470e-17 -3.330669073875470e-16 2 1 1 -# Atom-ID, translational, rotational velocity +# Atom-ID, translational velocity, angular momentum Velocities 1 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 diff --git a/examples/USER/cgdna/examples/oxDNA/duplex2/in.duplex2 b/examples/USER/cgdna/examples/oxDNA/duplex2/in.duplex2 index a5a09af9f4..d80e7bbc0e 100644 --- a/examples/USER/cgdna/examples/oxDNA/duplex2/in.duplex2 +++ b/examples/USER/cgdna/examples/oxDNA/duplex2/in.duplex2 @@ -1,6 +1,7 @@ variable number equal 2 variable ofreq equal 1000 variable efreq equal 1000 +variable T equal 0.1 units lj @@ -30,7 +31,7 @@ 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 seqav 0.1 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/stk seqav ${T} 1.3448 2.6568 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 seqav 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 seqav 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 seqav 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 @@ -39,9 +40,9 @@ pair_coeff * * oxdna/coaxstk 46.0 0.4 0.6 0.22 0.58 2.0 2.541592653589793 0.65 1 # NVE ensemble #fix 1 all nve/dot -fix 1 all nve/dotc/langevin 0.1 0.1 0.03 457145 angmom 10 +fix 1 all nve/dotc/langevin ${T} ${T} 0.03 457145 angmom 10 #fix 1 all nve/asphere -#fix 2 all langevin 0.1 0.1 0.03 457145 angmom 10 +#fix 2 all langevin ${T} ${T} 0.03 457145 angmom 10 timestep 1e-5 @@ -72,6 +73,6 @@ fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${e #dump_modify out sort id #dump_modify out format line "%d %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le" -run 10000 +run 1000000 #write_restart config.${number}.* diff --git a/examples/USER/cgdna/examples/oxDNA/duplex2/log.18Jun19.duplex2.g++.1 b/examples/USER/cgdna/examples/oxDNA/duplex2/log.18Jun19.duplex2.g++.1 new file mode 100644 index 0000000000..29eaec2dab --- /dev/null +++ b/examples/USER/cgdna/examples/oxDNA/duplex2/log.18Jun19.duplex2.g++.1 @@ -0,0 +1,1167 @@ +LAMMPS (18 Jun 2019) +variable number equal 2 +variable ofreq equal 1000 +variable efreq equal 1000 +variable T equal 0.1 + +units lj + +dimension 3 + +newton off + +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 + special bonds CPU = 0.000135 secs + read_data CPU = 0.002118 secs + +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 seqav ${T} 1.3448 2.6568 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/stk seqav 0.1 1.3448 2.6568 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 seqav 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 seqav 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 seqav 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/dot +fix 1 all nve/dotc/langevin ${T} ${T} 0.03 457145 angmom 10 +fix 1 all nve/dotc/langevin 0.1 ${T} 0.03 457145 angmom 10 +fix 1 all nve/dotc/langevin 0.1 0.1 0.03 457145 angmom 10 +#fix 1 all nve/asphere +#fix 2 all langevin ${T} ${T} 0.03 457145 angmom 10 + +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 = ${etot}" screen yes +fix 5 all print 1000 "$(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_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 + attributes: half, newton off + pair build: half/bin/newtoff + stencil: half/bin/3d/newtoff + bin: standard + (2) pair oxdna/stk, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (3) pair oxdna/hbond, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (4) pair oxdna/xstk, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (5) pair oxdna/coaxstk, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 2.861 | 2.861 | 2.861 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0 -1.5402493 0.0070469125 -1.5332024 6.0760034e-06 +1000 ekin = 1.54234964773389 | erot = 1.71563526070267 | epot = -24.5477045187653 | etot = -21.2897196103287 +2000 ekin = 1.85988866919215 | erot = 1.9424302796508 | epot = -24.4843044999595 | etot = -20.6819855511165 +3000 ekin = 2.68354339452998 | erot = 2.14216528317607 | epot = -24.4019350693561 | etot = -19.57622639165 +4000 ekin = 2.04461800191989 | erot = 1.49015219763161 | epot = -24.2959428773347 | etot = -20.7611726777832 +5000 ekin = 1.76794859210155 | erot = 2.54289684465819 | epot = -24.2337587736863 | etot = -19.9229133369266 +6000 ekin = 3.1106424806079 | erot = 2.04409805200893 | epot = -24.1585729744133 | etot = -19.0038324417964 +7000 ekin = 3.21360097519306 | erot = 2.71941303605722 | epot = -24.0566262531609 | etot = -18.1236122419107 +8000 ekin = 2.82489935901743 | erot = 2.66790555575695 | epot = -24.0194805097633 | etot = -18.526675594989 +9000 ekin = 2.69381302856378 | erot = 2.59107820129446 | epot = -23.9216126050554 | etot = -18.6367213751972 +10000 ekin = 2.65765007662471 | erot = 1.95562671446597 | epot = -23.7978334881241 | etot = -19.1845566970334 +11000 ekin = 2.33860420545645 | erot = 2.067780391377 | epot = -23.6589739475584 | etot = -19.2525893507249 +12000 ekin = 2.71377849618258 | erot = 2.08757199120023 | epot = -23.5483571834756 | etot = -18.7470066960928 +13000 ekin = 2.62930153930326 | erot = 2.36926332727578 | epot = -23.4509629615768 | etot = -18.4523980949977 +14000 ekin = 3.08200416316113 | erot = 2.52340746291244 | epot = -23.3378147651053 | etot = -17.7324031390317 +15000 ekin = 2.98008664779269 | erot = 1.871644860882 | epot = -23.1940665570191 | etot = -18.3423350483444 +16000 ekin = 2.18422481774796 | erot = 2.13029325858584 | epot = -23.0709946755646 | etot = -18.7564765992308 +17000 ekin = 1.86029951221073 | erot = 2.30856215831156 | epot = -22.9148241979648 | etot = -18.7459625274425 +18000 ekin = 2.26757205264074 | erot = 1.23282183419698 | epot = -22.7667657090377 | etot = -19.2663718222 +19000 ekin = 2.39717301992408 | erot = 2.43814713185077 | epot = -22.6249045514987 | etot = -17.7895843997239 +20000 ekin = 2.4972090427325 | erot = 2.14695469209109 | epot = -22.4687873897505 | etot = -17.824623654927 +21000 ekin = 2.97591775854817 | erot = 2.40996811711195 | epot = -22.580475447988 | etot = -17.1945895723278 +22000 ekin = 3.04727168578733 | erot = 1.83825256427932 | epot = -22.6695853833015 | etot = -17.7840611332348 +23000 ekin = 2.64835731773193 | erot = 2.22162785501705 | epot = -22.6565689169972 | etot = -17.7865837442483 +24000 ekin = 2.64866576787001 | erot = 2.80157082833922 | epot = -22.6222797420052 | etot = -17.172043145796 +25000 ekin = 2.29527970143855 | erot = 2.22049811939069 | epot = -22.6228421013006 | etot = -18.1070642804714 +26000 ekin = 1.6242512251805 | erot = 2.52390475262917 | epot = -22.6746055892862 | etot = -18.5264496114765 +27000 ekin = 1.74746467550781 | erot = 3.7138606202505 | epot = -22.7150312690973 | etot = -17.253705973339 +28000 ekin = 2.26500128280479 | erot = 2.34791343563183 | epot = -22.7926648585827 | etot = -18.179750140146 +29000 ekin = 2.04774074424512 | erot = 1.86347261547111 | epot = -22.8081204933408 | etot = -18.8969071336246 +30000 ekin = 2.41140146125466 | erot = 1.86296915421469 | epot = -22.7764612164305 | etot = -18.5020906009612 +31000 ekin = 2.76447800297261 | erot = 2.7393253404681 | epot = -22.7808698156252 | etot = -17.2770664721845 +32000 ekin = 2.08103539953574 | erot = 2.81216171106146 | epot = -22.8081908465747 | etot = -17.9149937359775 +33000 ekin = 2.08672340074227 | erot = 3.65510023442519 | epot = -22.7575363468642 | etot = -17.0157127116967 +34000 ekin = 2.34180742039869 | erot = 3.10027175201874 | epot = -22.6657421559553 | etot = -17.2236629835378 +35000 ekin = 2.32430602395272 | erot = 2.01607522370048 | epot = -22.5813705492547 | etot = -18.2409893016015 +36000 ekin = 1.91917507775106 | erot = 1.97289747304336 | epot = -22.481118994336 | etot = -18.5890464435416 +37000 ekin = 1.57560528527468 | erot = 2.63029511887642 | epot = -22.4456699464305 | etot = -18.2397695422794 +38000 ekin = 2.20652731867584 | erot = 2.89671984141264 | epot = -22.3965902387972 | etot = -17.2933430787087 +39000 ekin = 2.54765822667968 | erot = 2.47352619735437 | epot = -22.3525131983352 | etot = -17.3313287743012 +40000 ekin = 2.24172560748699 | erot = 1.87314319107769 | epot = -22.3791956830638 | etot = -18.2643268844991 +41000 ekin = 2.45176361826215 | erot = 2.49992612251747 | epot = -22.4441192111887 | etot = -17.492429470409 +42000 ekin = 2.68254780786499 | erot = 2.04382131696989 | epot = -22.4352265851614 | etot = -17.7088574603266 +43000 ekin = 2.39383336858508 | erot = 1.66587291396325 | epot = -22.4337243898148 | etot = -18.3740181072664 +44000 ekin = 2.30758870966958 | erot = 2.39381816537748 | epot = -22.4636201484766 | etot = -17.7622132734295 +45000 ekin = 1.84308929771583 | erot = 2.25880380151546 | epot = -22.5697712917435 | etot = -18.4678781925122 +46000 ekin = 1.98608215049724 | erot = 3.02136983211363 | epot = -22.5606085774834 | etot = -17.5531565948725 +47000 ekin = 1.31457586857024 | erot = 1.99780932836913 | epot = -22.5522289127255 | etot = -19.2398437157862 +48000 ekin = 2.59855199680394 | erot = 1.90772345027383 | epot = -22.5972680906756 | etot = -18.0909926435978 +49000 ekin = 2.32140483916261 | erot = 2.72932938830521 | epot = -22.6070371995253 | etot = -17.5563029720575 +50000 ekin = 2.48248035385828 | erot = 3.42713570109107 | epot = -22.5294064222472 | etot = -16.6197903672979 +51000 ekin = 2.73677705777971 | erot = 1.43285265191038 | epot = -22.4272695862992 | etot = -18.2576398766091 +52000 ekin = 3.03746109762767 | erot = 1.97878223690383 | epot = -22.4105817052324 | etot = -17.3943383707009 +53000 ekin = 2.4689045601064 | erot = 4.26434186327668 | epot = -22.4059567857723 | etot = -15.6727103623892 +54000 ekin = 2.48025904071626 | erot = 2.36957879662632 | epot = -22.4049729842648 | etot = -17.5551351469222 +55000 ekin = 2.28269445417385 | erot = 1.92149293107792 | epot = -22.4643082993723 | etot = -18.2601209141205 +56000 ekin = 2.36225428889468 | erot = 2.21818002425493 | epot = -22.5516502452859 | etot = -17.9712159321363 +57000 ekin = 2.5222034650231 | erot = 2.87044520913643 | epot = -22.6517599833465 | etot = -17.259111309187 +58000 ekin = 2.50677816066749 | erot = 2.80087142998998 | epot = -22.7046490897181 | etot = -17.3969994990606 +59000 ekin = 2.7442153349817 | erot = 2.17375311266844 | epot = -22.7630968852437 | etot = -17.8451284375935 +60000 ekin = 3.28881699963202 | erot = 1.98491245229834 | epot = -22.7493813857704 | etot = -17.47565193384 +61000 ekin = 2.42749732003947 | erot = 1.80500042748845 | epot = -22.6954080097403 | etot = -18.4629102622124 +62000 ekin = 2.82051548232979 | erot = 1.69220614985812 | epot = -22.5840860651657 | etot = -18.0713644329778 +63000 ekin = 3.66818847100113 | erot = 1.91510536540651 | epot = -22.4235299160084 | etot = -16.8402360796008 +64000 ekin = 3.60192162647095 | erot = 3.02302140162941 | epot = -22.4028966408394 | etot = -15.777953612739 +65000 ekin = 3.37797300912952 | erot = 3.90646944425564 | epot = -22.3508227873685 | etot = -15.0663803339833 +66000 ekin = 2.90796062513305 | erot = 2.46538835419998 | epot = -22.2656130116827 | etot = -16.8922640323497 +67000 ekin = 2.57641483706472 | erot = 2.1063925708314 | epot = -22.1586423836372 | etot = -17.4758349757411 +68000 ekin = 2.5516902727465 | erot = 2.46870040285813 | epot = -22.1454741588102 | etot = -17.1250834832056 +69000 ekin = 2.42897294997603 | erot = 2.86774435615082 | epot = -22.1788582092806 | etot = -16.8821409031537 +70000 ekin = 3.08406596014674 | erot = 2.51171720098584 | epot = -22.2680651617951 | etot = -16.6722820006626 +71000 ekin = 2.55052721315253 | erot = 2.49486492124423 | epot = -22.3940848075589 | etot = -17.3486926731621 +72000 ekin = 1.77666138705941 | erot = 2.52301579845699 | epot = -22.4956655989824 | etot = -18.195988413466 +73000 ekin = 1.86857924146303 | erot = 2.33110810852355 | epot = -22.5401005215029 | etot = -18.3404131715163 +74000 ekin = 3.14875320805144 | erot = 2.12002807961601 | epot = -22.5354282257998 | etot = -17.2666469381323 +75000 ekin = 2.60566180511119 | erot = 2.16421143606062 | epot = -22.5109742574449 | etot = -17.7411010162731 +76000 ekin = 1.94500512300058 | erot = 1.94681992806367 | epot = -22.5134561384461 | etot = -18.6216310873819 +77000 ekin = 2.09005510206219 | erot = 2.13354294429721 | epot = -22.5157248384152 | etot = -18.2921267920558 +78000 ekin = 2.48381695181472 | erot = 2.49598603867482 | epot = -22.449809286019 | etot = -17.4700062955295 +79000 ekin = 3.09582217320064 | erot = 2.46630074007712 | epot = -22.3464652405845 | etot = -16.7843423273068 +80000 ekin = 2.51380629427529 | erot = 1.89207626467031 | epot = -22.2775752521275 | etot = -17.8716926931819 +81000 ekin = 2.32322780911516 | erot = 2.24954513249787 | epot = -22.2655235360186 | etot = -17.6927505944055 +82000 ekin = 1.54779729878415 | erot = 2.01487148845307 | epot = -22.2126473128098 | etot = -18.6499785255726 +83000 ekin = 2.24267653112482 | erot = 3.34721522119025 | epot = -22.2063282117648 | etot = -16.6164364594498 +84000 ekin = 2.86948852339533 | erot = 2.11915315181827 | epot = -22.2055386975617 | etot = -17.2168970223481 +85000 ekin = 3.13802387827786 | erot = 2.93900498543376 | epot = -22.2240733080824 | etot = -16.1470444443708 +86000 ekin = 3.46160079449538 | erot = 2.80798287444336 | epot = -22.2732645073155 | etot = -16.0036808383767 +87000 ekin = 3.63139446909085 | erot = 2.3166794204513 | epot = -22.2567856660101 | etot = -16.308711776468 +88000 ekin = 3.15348314879937 | erot = 2.2785763709033 | epot = -22.2154422326699 | etot = -16.7833827129672 +89000 ekin = 3.30271147105659 | erot = 1.80791256125564 | epot = -22.1564153597823 | etot = -17.04579132747 +90000 ekin = 2.42655906518194 | erot = 2.24507038389518 | epot = -21.9481188512569 | etot = -17.2764894021798 +91000 ekin = 1.89051217909395 | erot = 2.51049066719493 | epot = -21.7877769537306 | etot = -17.3867741074417 +92000 ekin = 2.07833668466679 | erot = 2.218324246302 | epot = -21.6997103074282 | etot = -17.4030493764594 +93000 ekin = 1.94321435585196 | erot = 2.99473985773914 | epot = -21.6748650469777 | etot = -16.7369108333866 +94000 ekin = 2.07878576812463 | erot = 3.37631892101902 | epot = -21.7659932416399 | etot = -16.3108885524963 +95000 ekin = 2.10517721407769 | erot = 2.08345895044788 | epot = -21.8951718799354 | etot = -17.7065357154098 +96000 ekin = 2.68821593238919 | erot = 1.86988637992409 | epot = -21.9622848400866 | etot = -17.4041825277733 +97000 ekin = 1.95061152706206 | erot = 2.81054215683073 | epot = -22.0229813258884 | etot = -17.2618276419957 +98000 ekin = 1.98463063611221 | erot = 2.05732763357977 | epot = -22.0930102039112 | etot = -18.0510519342192 +99000 ekin = 2.51292852217217 | erot = 3.54194472638845 | epot = -22.199088757298 | etot = -16.1442155087374 +100000 ekin = 1.8757570387949 | erot = 2.3690785580876 | epot = -22.348409587438 | etot = -18.1035739905555 +101000 ekin = 1.66160772204006 | erot = 3.59766032223856 | epot = -22.3604908173889 | etot = -17.1012227731103 +102000 ekin = 1.62075182718474 | erot = 3.3442006848817 | epot = -22.3063629504087 | etot = -17.3414104383422 +103000 ekin = 2.00871148652538 | erot = 2.33677124900284 | epot = -22.275557852692 | etot = -17.9300751171637 +104000 ekin = 2.04513709976292 | erot = 2.74664593650967 | epot = -22.2818713634637 | etot = -17.4900883271911 +105000 ekin = 1.87027868596139 | erot = 1.98922389218239 | epot = -22.223503909299 | etot = -18.3640013311552 +106000 ekin = 1.71540784443942 | erot = 1.9177953110688 | epot = -22.2562839843324 | etot = -18.6230808288242 +107000 ekin = 2.61024905591622 | erot = 1.57446439985464 | epot = -22.3171357124015 | etot = -18.1324222566306 +108000 ekin = 2.13751756724178 | erot = 2.18822458113098 | epot = -22.2268794585969 | etot = -17.9011373102241 +109000 ekin = 2.24408198608307 | erot = 2.11438299352724 | epot = -22.076564108576 | etot = -17.7180991289657 +110000 ekin = 1.66706562020821 | erot = 2.50986066169373 | epot = -22.0833343008135 | etot = -17.9064080189116 +111000 ekin = 2.30463895640872 | erot = 2.24982560856989 | epot = -22.0940837732696 | etot = -17.539619208291 +112000 ekin = 2.63019524472749 | erot = 2.43696110420532 | epot = -22.0953344558745 | etot = -17.0281781069417 +113000 ekin = 2.42282638113981 | erot = 3.06190927482913 | epot = -22.1061661458173 | etot = -16.6214304898484 +114000 ekin = 2.34214572325658 | erot = 2.31899235523686 | epot = -22.0941430549288 | etot = -17.4330049764353 +115000 ekin = 1.70336449422736 | erot = 3.10166879044198 | epot = -22.1252095896431 | etot = -17.3201763049738 +116000 ekin = 1.51705870113214 | erot = 2.21425252709695 | epot = -22.1823772627204 | etot = -18.4510660344913 +117000 ekin = 1.70129809180508 | erot = 2.34142425076372 | epot = -22.2067668262467 | etot = -18.1640444836779 +118000 ekin = 2.20482827236051 | erot = 2.3179714809504 | epot = -22.1855414590757 | etot = -17.6627417057647 +119000 ekin = 2.54272629601484 | erot = 2.46528921750297 | epot = -22.2113175246519 | etot = -17.2033020111341 +120000 ekin = 1.76640390552554 | erot = 2.16116304616032 | epot = -22.1536331723646 | etot = -18.2260662206787 +121000 ekin = 2.81281157959688 | erot = 2.31761005518346 | epot = -22.1492969323239 | etot = -17.0188752975435 +122000 ekin = 3.25156823587966 | erot = 3.31679050874322 | epot = -22.2050361016166 | etot = -15.6366773569938 +123000 ekin = 2.87462309654081 | erot = 3.25604816714397 | epot = -22.1785374359393 | etot = -16.0478661722546 +124000 ekin = 2.18213410260632 | erot = 2.77182209342785 | epot = -22.0161464482698 | etot = -17.0621902522356 +125000 ekin = 1.85317252616068 | erot = 1.36623599567638 | epot = -21.8721650279344 | etot = -18.6527565060973 +126000 ekin = 2.47747071965844 | erot = 3.09909384826334 | epot = -21.8840309142636 | etot = -16.3074663463419 +127000 ekin = 2.42177426273027 | erot = 2.35209644429656 | epot = -21.8861939604609 | etot = -17.1123232534341 +128000 ekin = 2.76000040231245 | erot = 1.8231678837239 | epot = -21.8538456680958 | etot = -17.2706773820595 +129000 ekin = 2.78355536315491 | erot = 2.88851981621501 | epot = -21.9251039267855 | etot = -16.2530287474156 +130000 ekin = 3.26834278926799 | erot = 2.56228354573336 | epot = -22.0546105678549 | etot = -16.2239842328536 +131000 ekin = 2.64714688907849 | erot = 2.51107513446137 | epot = -22.0961160192681 | etot = -16.9378939957282 +132000 ekin = 2.61847248883524 | erot = 3.38899164334156 | epot = -22.1218916777659 | etot = -16.1144275455891 +133000 ekin = 2.03408861514006 | erot = 2.87401070790187 | epot = -22.0785989417621 | etot = -17.1704996187202 +134000 ekin = 1.64140897264888 | erot = 1.66986416585675 | epot = -22.0323643102285 | etot = -18.7210911717228 +135000 ekin = 2.46650096367446 | erot = 2.111120611107 | epot = -21.9976572593399 | etot = -17.4200356845585 +136000 ekin = 2.32880805911731 | erot = 3.05940125193231 | epot = -21.8983392007847 | etot = -16.5101298897351 +137000 ekin = 2.7601019905106 | erot = 2.47443779429795 | epot = -21.752125264204 | etot = -16.5175854793954 +138000 ekin = 3.30162084678948 | erot = 1.73084735415554 | epot = -21.7423849642075 | etot = -16.7099167632625 +139000 ekin = 2.76669064053124 | erot = 1.72642745910431 | epot = -21.8898577306654 | etot = -17.3967396310298 +140000 ekin = 2.73595287215366 | erot = 2.46891829250481 | epot = -21.9884857831833 | etot = -16.7836146185249 +141000 ekin = 2.79316289615844 | erot = 2.46753088695597 | epot = -22.0064855648443 | etot = -16.7457917817299 +142000 ekin = 3.51694745558129 | erot = 3.49862438784827 | epot = -21.9623193335451 | etot = -14.9467474901156 +143000 ekin = 2.58689934548697 | erot = 2.04008576044027 | epot = -21.9563338194557 | etot = -17.3293487135285 +144000 ekin = 3.72611917000993 | erot = 3.04855733322793 | epot = -21.9536376487796 | etot = -15.1789611455417 +145000 ekin = 3.61191106831147 | erot = 2.71915407989904 | epot = -21.870542665333 | etot = -15.5394775171225 +146000 ekin = 3.85060594912677 | erot = 2.47210219931339 | epot = -21.8285858153921 | etot = -15.505877666952 +147000 ekin = 3.26481933196161 | erot = 2.06864347299802 | epot = -21.6752809049183 | etot = -16.3418180999587 +148000 ekin = 2.47977997895053 | erot = 1.65169267241014 | epot = -21.4172781734276 | etot = -17.2858055220669 +149000 ekin = 2.70771685463074 | erot = 2.28028425953227 | epot = -21.2324293178539 | etot = -16.2444282036909 +150000 ekin = 2.60726181496431 | erot = 2.88955230103659 | epot = -21.126549406853 | etot = -15.6297352908521 +151000 ekin = 2.06865005733849 | erot = 2.13537039813292 | epot = -21.0304193709383 | etot = -16.8263989154669 +152000 ekin = 2.41210154812787 | erot = 2.60104053370075 | epot = -20.8967777045302 | etot = -15.8836356227016 +153000 ekin = 2.12406231442824 | erot = 2.25444655142795 | epot = -20.9199278716094 | etot = -16.5414190057532 +154000 ekin = 2.34622678455546 | erot = 2.58439374093403 | epot = -21.0040588663533 | etot = -16.0734383408638 +155000 ekin = 2.08240965570452 | erot = 3.02621505767145 | epot = -21.0204738431416 | etot = -15.9118491297656 +156000 ekin = 2.04576145796301 | erot = 3.17151405834467 | epot = -20.8558463949479 | etot = -15.6385708786402 +157000 ekin = 2.36459548410747 | erot = 1.89207417055424 | epot = -20.8025485082277 | etot = -16.545878853566 +158000 ekin = 2.16996178916575 | erot = 2.46547727482113 | epot = -20.8673070433024 | etot = -16.2318679793155 +159000 ekin = 2.86272730849306 | erot = 2.27590841865057 | epot = -20.9710387207245 | etot = -15.8324029935809 +160000 ekin = 2.19288173853782 | erot = 2.36312829884111 | epot = -21.0403123366075 | etot = -16.4843022992286 +161000 ekin = 2.14059248149909 | erot = 2.4287283799048 | epot = -21.1333683100403 | etot = -16.5640474486365 +162000 ekin = 1.76077466564934 | erot = 2.66561836368342 | epot = -21.1782130850259 | etot = -16.7518200556931 +163000 ekin = 2.23068698955417 | erot = 2.02664945757243 | epot = -21.3281780197228 | etot = -17.0708415725963 +164000 ekin = 2.75358320318999 | erot = 1.43717365990088 | epot = -21.4675480212853 | etot = -17.2767911581945 +165000 ekin = 2.65171600986478 | erot = 2.29632253260765 | epot = -21.493178025826 | etot = -16.5451394833536 +166000 ekin = 3.27298673277591 | erot = 2.41252396730596 | epot = -21.4477711984927 | etot = -15.7622604984108 +167000 ekin = 3.02574105268454 | erot = 2.02770436019795 | epot = -21.5236773217566 | etot = -16.4702319088741 +168000 ekin = 3.14659813654158 | erot = 1.8374607941321 | epot = -21.5547269116736 | etot = -16.5706679809999 +169000 ekin = 2.22493755697302 | erot = 2.67175500860652 | epot = -21.4662206077311 | etot = -16.5695280421515 +170000 ekin = 2.41921977325643 | erot = 2.49142716001801 | epot = -21.3123035293873 | etot = -16.4016565961128 +171000 ekin = 1.89798915040775 | erot = 2.39492100285877 | epot = -21.2153991969519 | etot = -16.9224890436853 +172000 ekin = 2.86894215563086 | erot = 3.22914449693158 | epot = -21.1827352206441 | etot = -15.0846485680816 +173000 ekin = 2.74888252418688 | erot = 2.13556434483052 | epot = -21.2166792789418 | etot = -16.3322324099244 +174000 ekin = 2.45887587066864 | erot = 2.23682521338056 | epot = -21.2633056658561 | etot = -16.5676045818069 +175000 ekin = 2.84703517745999 | erot = 2.39381254916381 | epot = -21.2430876358358 | etot = -16.002239909212 +176000 ekin = 2.14025231000119 | erot = 1.89894722702466 | epot = -21.3238321496633 | etot = -17.2846326126375 +177000 ekin = 2.5795061901144 | erot = 2.75365074391219 | epot = -21.3022195274207 | etot = -15.9690625933941 +178000 ekin = 1.83122028490793 | erot = 2.59468068841507 | epot = -21.2483113201278 | etot = -16.8224103468048 +179000 ekin = 2.50706581632049 | erot = 2.3918046623687 | epot = -21.3152464598324 | etot = -16.4163759811432 +180000 ekin = 1.88211034410738 | erot = 2.47063835849692 | epot = -21.4741119346399 | etot = -17.1213632320356 +181000 ekin = 1.74209654097779 | erot = 3.05723824722444 | epot = -21.4808621715442 | etot = -16.681527383342 +182000 ekin = 1.55789914013104 | erot = 2.05767448814763 | epot = -21.423526482018 | etot = -17.8079528537394 +183000 ekin = 2.00937540548925 | erot = 2.80898978674436 | epot = -21.491360735728 | etot = -16.6729955434944 +184000 ekin = 2.69285960778353 | erot = 2.42969439668747 | epot = -21.6024209898208 | etot = -16.4798669853498 +185000 ekin = 3.01326925127938 | erot = 3.19083239326424 | epot = -21.6730258967931 | etot = -15.4689242522495 +186000 ekin = 3.2083067153638 | erot = 2.42899016869201 | epot = -21.7143665695974 | etot = -16.0770696855416 +187000 ekin = 2.672906100919 | erot = 3.41560404715603 | epot = -21.6726605039613 | etot = -15.5841503558862 +188000 ekin = 2.89349337388582 | erot = 3.06258669113775 | epot = -21.6216664732832 | etot = -15.6655864082597 +189000 ekin = 2.65435973176118 | erot = 1.82043381700644 | epot = -21.5604872976485 | etot = -17.0856937488809 +190000 ekin = 2.21855159698309 | erot = 1.84826944038784 | epot = -21.5263477340278 | etot = -17.4595266966569 +191000 ekin = 2.26980616064111 | erot = 2.05944589507645 | epot = -21.4543005141097 | etot = -17.1250484583921 +192000 ekin = 2.27219103053707 | erot = 3.11210788791052 | epot = -21.4899273087562 | etot = -16.1056283903086 +193000 ekin = 1.95008147026928 | erot = 1.89648921534019 | epot = -21.4843079374128 | etot = -17.6377372518033 +194000 ekin = 2.45477671526091 | erot = 2.0272304242676 | epot = -21.3709228769337 | etot = -16.8889157374052 +195000 ekin = 3.09567411006595 | erot = 2.10081767143638 | epot = -21.3012041149762 | etot = -16.1047123334739 +196000 ekin = 2.67423122149492 | erot = 2.50738189755519 | epot = -21.2164124023053 | etot = -16.0347992832552 +197000 ekin = 2.50338730962556 | erot = 2.07349764616723 | epot = -21.041867486922 | etot = -16.4649825311292 +198000 ekin = 2.66945928982616 | erot = 1.79012921820209 | epot = -21.0169215356766 | etot = -16.5573330276483 +199000 ekin = 2.53947964790256 | erot = 2.33176467953655 | epot = -21.0171165577067 | etot = -16.1458722302676 +200000 ekin = 2.90451062704866 | erot = 1.42170066957004 | epot = -21.0113804229743 | etot = -16.6851691263556 +201000 ekin = 2.68927776239674 | erot = 1.56650335894554 | epot = -21.0245916399581 | etot = -16.7688105186158 +202000 ekin = 2.2601329351618 | erot = 2.25401443373177 | epot = -20.9769308007641 | etot = -16.4627834318706 +203000 ekin = 2.12073487355488 | erot = 2.03553028991747 | epot = -20.919035946492 | etot = -16.7627707830197 +204000 ekin = 2.11829086582788 | erot = 1.89731962488617 | epot = -20.9376264283538 | etot = -16.9220159376397 +205000 ekin = 1.30964171332167 | erot = 2.12770406224885 | epot = -20.9991335630718 | etot = -17.5617877875013 +206000 ekin = 1.39940057572522 | erot = 2.24496791209126 | epot = -20.963919219062 | etot = -17.3195507312455 +207000 ekin = 1.8871608804017 | erot = 1.79849326266382 | epot = -21.0552898160204 | etot = -17.3696356729549 +208000 ekin = 1.81558541079753 | erot = 3.24210836817276 | epot = -21.3060144768834 | etot = -16.2483206979131 +209000 ekin = 2.79588064252181 | erot = 2.3467149173832 | epot = -21.4301997554495 | etot = -16.2876041955445 +210000 ekin = 3.17544887511567 | erot = 3.12704516116654 | epot = -21.5100449360932 | etot = -15.2075508998109 +211000 ekin = 2.47442327377226 | erot = 2.0990867711376 | epot = -21.6455723047062 | etot = -17.0720622597963 +212000 ekin = 2.36672302145397 | erot = 1.93445871446419 | epot = -21.7283038297487 | etot = -17.4271220938306 +213000 ekin = 1.91045426241161 | erot = 2.52535628540462 | epot = -21.8158508544504 | etot = -17.3800403066341 +214000 ekin = 1.99794025866061 | erot = 2.49896939492127 | epot = -21.8606548137084 | etot = -17.3637451601266 +215000 ekin = 1.97741561009525 | erot = 3.17667494473254 | epot = -21.8701701582032 | etot = -16.7160796033754 +216000 ekin = 1.88829990821377 | erot = 1.87402623825167 | epot = -21.8343889393413 | etot = -18.0720627928759 +217000 ekin = 2.10000293878932 | erot = 1.95052404495887 | epot = -21.8965404786646 | etot = -17.8460134949164 +218000 ekin = 2.34753598782339 | erot = 1.69695019504401 | epot = -21.8560027679962 | etot = -17.8115165851288 +219000 ekin = 2.497223564463 | erot = 2.20999914485705 | epot = -21.8797649478059 | etot = -17.1725422384859 +220000 ekin = 1.75274593087921 | erot = 3.03992746556406 | epot = -21.8491595252171 | etot = -17.0564861287739 +221000 ekin = 1.78874686645809 | erot = 2.79359542964647 | epot = -21.869798634642 | etot = -17.2874563385375 +222000 ekin = 2.63608430516661 | erot = 2.86817933637385 | epot = -21.8351218383832 | etot = -16.3308581968427 +223000 ekin = 3.02706758581511 | erot = 1.93888641555348 | epot = -21.8582453001765 | etot = -16.8922912988079 +224000 ekin = 2.71704451339112 | erot = 2.42079327531441 | epot = -21.8188420875657 | etot = -16.6810042988601 +225000 ekin = 2.04245190508395 | erot = 3.38216222891907 | epot = -21.8232190868647 | etot = -16.3986049528616 +226000 ekin = 2.37968015829255 | erot = 2.38384696857065 | epot = -21.8913549487127 | etot = -17.1278278218495 +227000 ekin = 2.73883397024414 | erot = 2.62491632372019 | epot = -21.9496900700867 | etot = -16.5859397761223 +228000 ekin = 2.06833362780412 | erot = 2.25049628751225 | epot = -21.9946760345141 | etot = -17.6758461191977 +229000 ekin = 1.78618617304217 | erot = 1.80509591500329 | epot = -22.0671964085329 | etot = -18.4759143204874 +230000 ekin = 2.76967283780387 | erot = 2.22492545317995 | epot = -22.0913590121729 | etot = -17.0967607211891 +231000 ekin = 3.15653922952316 | erot = 2.77099247609325 | epot = -22.0635255129442 | etot = -16.1359938073278 +232000 ekin = 1.86633326635991 | erot = 1.70672288688982 | epot = -22.0959715052869 | etot = -18.5229153520371 +233000 ekin = 1.75856846080021 | erot = 1.55694263125625 | epot = -22.0729289884755 | etot = -18.7574178964191 +234000 ekin = 2.32322575892498 | erot = 2.05793864740336 | epot = -21.9849429433607 | etot = -17.6037785370324 +235000 ekin = 1.95327191686568 | erot = 2.52519338885861 | epot = -21.9357201856672 | etot = -17.4572548799429 +236000 ekin = 2.25952484966859 | erot = 1.90005304846995 | epot = -21.9422471368741 | etot = -17.7826692387355 +237000 ekin = 2.49082301609303 | erot = 2.65327564887437 | epot = -22.0049130762794 | etot = -16.860814411312 +238000 ekin = 2.21076048871751 | erot = 2.74154862479023 | epot = -22.0553236426831 | etot = -17.1030145291754 +239000 ekin = 2.71464884454142 | erot = 2.48739530580561 | epot = -22.0661894571024 | etot = -16.8641453067554 +240000 ekin = 3.08961933821573 | erot = 2.17857064931927 | epot = -21.9596599475175 | etot = -16.6914699599825 +241000 ekin = 3.04172562407922 | erot = 2.64442433974962 | epot = -21.872950064824 | etot = -16.1868001009951 +242000 ekin = 2.21355627539455 | erot = 2.33429157450905 | epot = -21.7850463200938 | etot = -17.2371984701902 +243000 ekin = 1.52065138183895 | erot = 2.81375224845254 | epot = -21.724672004357 | etot = -17.3902683740655 +244000 ekin = 1.90352576583831 | erot = 2.43821138840079 | epot = -21.6320468184555 | etot = -17.2903096642164 +245000 ekin = 1.96342069667742 | erot = 2.61760141174562 | epot = -21.509789944958 | etot = -16.928767836535 +246000 ekin = 2.05478829283868 | erot = 2.42643933263093 | epot = -21.4781109635143 | etot = -16.9968833380447 +247000 ekin = 1.54618395739204 | erot = 2.28537401295509 | epot = -21.4411828355572 | etot = -17.6096248652101 +248000 ekin = 1.83924983769609 | erot = 2.55904554412921 | epot = -21.4587985205918 | etot = -17.0605031387665 +249000 ekin = 1.78703007063825 | erot = 2.03411349475431 | epot = -21.516607560139 | etot = -17.6954639947464 +250000 ekin = 1.69317901626952 | erot = 3.382620023581 | epot = -21.5380480709889 | etot = -16.4622490311384 +251000 ekin = 2.13799462687096 | erot = 3.25868442484789 | epot = -21.5254595658408 | etot = -16.1287805141219 +252000 ekin = 2.04357045453396 | erot = 2.53079336098227 | epot = -21.5456931883614 | etot = -16.9713293728452 +253000 ekin = 1.63287738205387 | erot = 3.20992823373492 | epot = -21.5622010587548 | etot = -16.719395442966 +254000 ekin = 2.31269246359595 | erot = 3.10766702207071 | epot = -21.5505863172024 | etot = -16.1302268315358 +255000 ekin = 2.50767926641465 | erot = 2.76631276495167 | epot = -21.5288449153183 | etot = -16.254852883952 +256000 ekin = 1.97163698305487 | erot = 2.61682132599931 | epot = -21.5273539828767 | etot = -16.9388956738225 +257000 ekin = 2.21091422886157 | erot = 3.2624387389365 | epot = -21.5385504601779 | etot = -16.0651974923798 +258000 ekin = 2.0351730783025 | erot = 1.84693461512361 | epot = -21.6544556001779 | etot = -17.7723479067518 +259000 ekin = 2.85718947138204 | erot = 2.78701165242275 | epot = -21.7587237542941 | etot = -16.1145226304893 +260000 ekin = 2.90387286634678 | erot = 2.18817434737477 | epot = -21.8080383126913 | etot = -16.7159910989698 +261000 ekin = 2.76190440948559 | erot = 2.33968169215532 | epot = -21.8592909726424 | etot = -16.7577048710015 +262000 ekin = 3.50919242681178 | erot = 1.76925994550144 | epot = -21.8779228441577 | etot = -16.5994704718445 +263000 ekin = 3.07696270254058 | erot = 2.41477320555763 | epot = -21.8078566004281 | etot = -16.3161206923299 +264000 ekin = 2.26633389925754 | erot = 2.04161743361595 | epot = -21.8372928128571 | etot = -17.5293414799836 +265000 ekin = 1.95747124461577 | erot = 2.5081300879884 | epot = -21.8490876266416 | etot = -17.3834862940375 +266000 ekin = 2.34517905801099 | erot = 3.31486209922478 | epot = -21.8287737874741 | etot = -16.1687326302383 +267000 ekin = 1.74030193361906 | erot = 2.23366459528059 | epot = -21.699850097441 | etot = -17.7258835685413 +268000 ekin = 2.04858677018814 | erot = 3.28744422098426 | epot = -21.6459408923623 | etot = -16.3099099011899 +269000 ekin = 1.93146929709294 | erot = 2.79280735598121 | epot = -21.549773802712 | etot = -16.8254971496378 +270000 ekin = 2.19788894271016 | erot = 2.64563279687103 | epot = -21.4165389672397 | etot = -16.5730172276585 +271000 ekin = 2.21923220579694 | erot = 3.10768708967444 | epot = -21.2197121954353 | etot = -15.8927928999639 +272000 ekin = 2.54992061853163 | erot = 2.29721880581853 | epot = -21.0816515756819 | etot = -16.2345121513317 +273000 ekin = 1.914618407838 | erot = 2.01420401968473 | epot = -21.0503637141725 | etot = -17.1215412866498 +274000 ekin = 1.89671513770876 | erot = 2.24334386161735 | epot = -21.0967103438301 | etot = -16.9566513445039 +275000 ekin = 1.78930707116537 | erot = 3.09754687865994 | epot = -21.1385700371941 | etot = -16.2517160873688 +276000 ekin = 3.37110328153971 | erot = 2.41957324257529 | epot = -21.0908388312033 | etot = -15.3001623070883 +277000 ekin = 2.38921825148496 | erot = 1.50604988822737 | epot = -21.034620883997 | etot = -17.1393527442847 +278000 ekin = 2.51997301930638 | erot = 2.14026171776896 | epot = -21.0117379332914 | etot = -16.351503196216 +279000 ekin = 1.88315206280857 | erot = 2.37342905263994 | epot = -20.9993757709145 | etot = -16.742794655466 +280000 ekin = 2.33534713190787 | erot = 3.58626468287222 | epot = -20.8573252930133 | etot = -14.9357134782332 +281000 ekin = 1.75252641954511 | erot = 1.7907930540809 | epot = -20.9036528826792 | etot = -17.3603334090531 +282000 ekin = 2.26373977259215 | erot = 3.04032073608633 | epot = -20.8497513702237 | etot = -15.5456908615452 +283000 ekin = 2.1783387139443 | erot = 2.20833158301333 | epot = -20.8002776734785 | etot = -16.4136073765209 +284000 ekin = 1.9148667268656 | erot = 2.21521993135969 | epot = -20.8277491648056 | etot = -16.6976625065804 +285000 ekin = 3.15634443167765 | erot = 1.80033231604849 | epot = -21.0046435881196 | etot = -16.0479668403934 +286000 ekin = 3.84877574957331 | erot = 1.82969969667577 | epot = -21.1628555811447 | etot = -15.4843801348956 +287000 ekin = 3.60615742824732 | erot = 2.91608688151215 | epot = -21.2126952882302 | etot = -14.6904509784708 +288000 ekin = 3.19613259393802 | erot = 1.67736393077137 | epot = -21.1713552834963 | etot = -16.297858758787 +289000 ekin = 2.45584885114799 | erot = 2.77781979747336 | epot = -21.1669115721543 | etot = -15.9332429235329 +290000 ekin = 2.74570408981357 | erot = 2.40443247852242 | epot = -21.1874427766533 | etot = -16.0373062083173 +291000 ekin = 2.10295274468233 | erot = 2.37092484671539 | epot = -21.2419107014544 | etot = -16.7680331100567 +292000 ekin = 2.36118713930732 | erot = 2.05558127949017 | epot = -21.3137361602548 | etot = -16.8969677414573 +293000 ekin = 2.2786196308825 | erot = 2.35874555054765 | epot = -21.4302415460533 | etot = -16.7928763646231 +294000 ekin = 2.93315982813019 | erot = 2.90313008187785 | epot = -21.5210917917479 | etot = -15.6848018817399 +295000 ekin = 2.66360761710434 | erot = 2.28100565751945 | epot = -21.6885021477336 | etot = -16.7438888731098 +296000 ekin = 2.18767827164471 | erot = 2.90589885547353 | epot = -21.7355037190159 | etot = -16.6419265918977 +297000 ekin = 2.15987738107365 | erot = 3.29819575592636 | epot = -21.7177655658756 | etot = -16.2596924288756 +298000 ekin = 2.92956976611296 | erot = 2.36377210613469 | epot = -21.6748271071566 | etot = -16.3814852349089 +299000 ekin = 3.19167138064488 | erot = 2.23480811780853 | epot = -21.8042612344918 | etot = -16.3777817360384 +300000 ekin = 3.3133572846982 | erot = 1.38932157247169 | epot = -21.8799906137235 | etot = -17.1773117565536 +301000 ekin = 2.39061971962408 | erot = 3.30110260608963 | epot = -21.8919200817915 | etot = -16.2001977560778 +302000 ekin = 2.954460706029 | erot = 3.2304815881765 | epot = -21.8557645140423 | etot = -15.6708222198368 +303000 ekin = 2.44700205353933 | erot = 2.60676303242282 | epot = -21.8414046718167 | etot = -16.7876395858546 +304000 ekin = 2.23578509140697 | erot = 2.68770420047938 | epot = -21.7680601199659 | etot = -16.8445708280796 +305000 ekin = 2.35505207220215 | erot = 2.3823003115585 | epot = -21.7344089784493 | etot = -16.9970565946887 +306000 ekin = 1.91790567526689 | erot = 2.90107494003232 | epot = -21.7170004822351 | etot = -16.8980198669359 +307000 ekin = 2.48241777758708 | erot = 2.0836708009946 | epot = -21.6510481218459 | etot = -17.0849595432642 +308000 ekin = 2.77531620706104 | erot = 2.63103510715158 | epot = -21.6349123878086 | etot = -16.2285610735959 +309000 ekin = 2.30440955942791 | erot = 2.1249829765834 | epot = -21.5927938975113 | etot = -17.1634013615 +310000 ekin = 2.50879527040005 | erot = 3.21338829421535 | epot = -21.6043932917725 | etot = -15.8822097271571 +311000 ekin = 2.31939145866558 | erot = 3.03649241514151 | epot = -21.6247503351754 | etot = -16.2688664613683 +312000 ekin = 1.78383134659847 | erot = 3.26262247889992 | epot = -21.4948144284683 | etot = -16.4483606029699 +313000 ekin = 1.6465994694839 | erot = 2.08133087588833 | epot = -21.4920309735611 | etot = -17.7641006281889 +314000 ekin = 2.2552391830868 | erot = 2.55077633299239 | epot = -21.5103692936944 | etot = -16.7043537776152 +315000 ekin = 2.5352734391515 | erot = 2.13089997124613 | epot = -21.5923709217299 | etot = -16.9261975113323 +316000 ekin = 1.99944427781285 | erot = 1.80072924409704 | epot = -21.6039893771529 | etot = -17.803815855243 +317000 ekin = 2.11848744585804 | erot = 2.01459693810075 | epot = -21.5948976630665 | etot = -17.4618132791077 +318000 ekin = 2.29013024301854 | erot = 1.92405818620914 | epot = -21.5643695946921 | etot = -17.3501811654644 +319000 ekin = 1.97314693278018 | erot = 1.67996578959134 | epot = -21.4554808400841 | etot = -17.8023681177126 +320000 ekin = 2.45681719546631 | erot = 3.07835144499744 | epot = -21.3924125538101 | etot = -15.8572439133463 +321000 ekin = 1.85729238455498 | erot = 2.67083565671245 | epot = -21.433818829251 | etot = -16.9056907879836 +322000 ekin = 1.96132292396412 | erot = 3.36792274118279 | epot = -21.3663490830085 | etot = -16.0371034178616 +323000 ekin = 1.94437285233567 | erot = 2.09558156605687 | epot = -21.4151250968679 | etot = -17.3751706784754 +324000 ekin = 2.229181524904 | erot = 2.4674418745061 | epot = -21.532385908563 | etot = -16.8357625091529 +325000 ekin = 2.74582842770392 | erot = 2.36717454305098 | epot = -21.6443544237971 | etot = -16.5313514530422 +326000 ekin = 1.91124551133375 | erot = 1.93084217743114 | epot = -21.7077957426602 | etot = -17.8657080538953 +327000 ekin = 3.05627483509655 | erot = 1.67325209460963 | epot = -21.7948818019128 | etot = -17.0653548722066 +328000 ekin = 2.73933273476856 | erot = 1.92380912803777 | epot = -21.8364014823586 | etot = -17.1732596195523 +329000 ekin = 2.95907896099514 | erot = 3.15654168356681 | epot = -21.898199971646 | etot = -15.7825793270841 +330000 ekin = 2.90795110595274 | erot = 2.01765890034968 | epot = -21.9037795505258 | etot = -16.9781695442234 +331000 ekin = 2.27446048340228 | erot = 2.03754878634056 | epot = -21.8760842049291 | etot = -17.5640749351863 +332000 ekin = 2.43262938612094 | erot = 3.19219171897213 | epot = -21.9305186945662 | etot = -16.3056975894732 +333000 ekin = 2.47357651298171 | erot = 2.70061045814697 | epot = -22.0416691323271 | etot = -16.8674821611985 +334000 ekin = 2.38171387374892 | erot = 3.00424927873366 | epot = -22.0746318522988 | etot = -16.6886686998162 +335000 ekin = 2.10465470910016 | erot = 3.57382014016833 | epot = -22.1175420615632 | etot = -16.4390672122947 +336000 ekin = 2.61374577374183 | erot = 2.13386927281299 | epot = -22.08988251196 | etot = -17.3422674654052 +337000 ekin = 2.72124526751511 | erot = 2.74800480481403 | epot = -22.0768537131621 | etot = -16.607603640833 +338000 ekin = 1.83524121485421 | erot = 2.24338894827196 | epot = -22.1591955034455 | etot = -18.0805653403194 +339000 ekin = 1.54928432997334 | erot = 2.49812246084905 | epot = -22.202239883467 | etot = -18.1548330926446 +340000 ekin = 1.44405714940632 | erot = 4.0451327092417 | epot = -22.1149458734013 | etot = -16.6257560147533 +341000 ekin = 1.67447392575555 | erot = 2.77749751745982 | epot = -22.0760831546714 | etot = -17.624111711456 +342000 ekin = 1.9825676117275 | erot = 2.71655566521084 | epot = -22.1563522566984 | etot = -17.45722897976 +343000 ekin = 2.68213676683887 | erot = 3.16686462846914 | epot = -22.2498477633288 | etot = -16.4008463680208 +344000 ekin = 1.77905771753907 | erot = 2.19153667254074 | epot = -22.2907212723871 | etot = -18.3201268823073 +345000 ekin = 1.5460499615042 | erot = 1.85960255696712 | epot = -22.3447003428977 | etot = -18.9390478244264 +346000 ekin = 1.71554664484034 | erot = 1.79880968736714 | epot = -22.3117022609055 | etot = -18.797345928698 +347000 ekin = 1.38672912049481 | erot = 2.61484473767931 | epot = -22.332503239512 | etot = -18.3309293813379 +348000 ekin = 2.15015924850684 | erot = 2.86300326453563 | epot = -22.3337312775957 | etot = -17.3205687645532 +349000 ekin = 1.83066085453602 | erot = 1.9844132649487 | epot = -22.3967822584585 | etot = -18.5817081389738 +350000 ekin = 1.83318738252649 | erot = 2.56907029661254 | epot = -22.4577827539416 | etot = -18.0555250748026 +351000 ekin = 1.72790505260219 | erot = 2.87456274671834 | epot = -22.5159555107051 | etot = -17.9134877113846 +352000 ekin = 2.80786740016944 | erot = 2.08750448125769 | epot = -22.6549834386892 | etot = -17.7596115572621 +353000 ekin = 3.5492801472091 | erot = 1.42584537334883 | epot = -22.6849212734238 | etot = -17.7097957528659 +354000 ekin = 3.49129244374804 | erot = 2.25156548638802 | epot = -22.604182620693 | etot = -16.861324690557 +355000 ekin = 2.06248783371663 | erot = 2.92733565233054 | epot = -22.5494488364627 | etot = -17.5596253504155 +356000 ekin = 2.13415426306312 | erot = 3.32668319049641 | epot = -22.6122425286523 | etot = -17.1514050750927 +357000 ekin = 2.75897049849731 | erot = 2.51843165594436 | epot = -22.6042888591885 | etot = -17.3268867047468 +358000 ekin = 2.51778220496547 | erot = 2.28374144764325 | epot = -22.5654155469984 | etot = -17.7638918943897 +359000 ekin = 3.2037278512604 | erot = 2.5552016027623 | epot = -22.6749569097326 | etot = -16.91602745571 +360000 ekin = 2.52669169359923 | erot = 1.97563796824025 | epot = -22.7314557612254 | etot = -18.229126099386 +361000 ekin = 2.60424632123629 | erot = 2.51068088850826 | epot = -22.7715023743751 | etot = -17.6565751646306 +362000 ekin = 2.43350156723209 | erot = 3.84566788758402 | epot = -22.7352151098034 | etot = -16.4560456549873 +363000 ekin = 2.91069717970492 | erot = 1.99710098714122 | epot = -22.6302259934474 | etot = -17.7224278266013 +364000 ekin = 2.2553832868325 | erot = 1.87832387363455 | epot = -22.5083625296191 | etot = -18.374655369152 +365000 ekin = 2.04575884197224 | erot = 2.797742068412 | epot = -22.332262738426 | etot = -17.4887618280417 +366000 ekin = 2.26894187965217 | erot = 1.94379382552235 | epot = -22.2788727984906 | etot = -18.0661370933161 +367000 ekin = 2.82509630766737 | erot = 2.50361468767084 | epot = -22.3209381619452 | etot = -16.992227166607 +368000 ekin = 2.81542036602322 | erot = 2.18733627644489 | epot = -22.4297259451244 | etot = -17.4269693026563 +369000 ekin = 2.30426035796382 | erot = 2.85653411706989 | epot = -22.4923286665588 | etot = -17.3315341915251 +370000 ekin = 2.67871033327547 | erot = 2.11464921695177 | epot = -22.578069860797 | etot = -17.7847103105697 +371000 ekin = 2.19281044135007 | erot = 3.60165960664287 | epot = -22.6424730832337 | etot = -16.8480030352407 +372000 ekin = 1.77481259468411 | erot = 3.406547444381 | epot = -22.7147683829008 | etot = -17.5334083438357 +373000 ekin = 2.15551547517191 | erot = 2.7877825236183 | epot = -22.7559497214321 | etot = -17.8126517226419 +374000 ekin = 2.71938368055486 | erot = 3.58127823243842 | epot = -22.9084433694729 | etot = -16.6077814564796 +375000 ekin = 2.42759321485976 | erot = 2.9742127178716 | epot = -22.9740378563778 | etot = -17.5722319236464 +376000 ekin = 3.39126830110572 | erot = 3.24733797625004 | epot = -22.9874015798135 | etot = -16.3487953024578 +377000 ekin = 3.20966733323472 | erot = 2.65934060364476 | epot = -22.9452111216365 | etot = -17.076203184757 +378000 ekin = 1.56095946168131 | erot = 2.66159033944991 | epot = -22.9575870308253 | etot = -18.7350372296941 +379000 ekin = 1.9498568748538 | erot = 2.54085216255828 | epot = -22.9834751642939 | etot = -18.4927661268818 +380000 ekin = 2.65820438237073 | erot = 2.88045867212573 | epot = -22.9984703542083 | etot = -17.4598072997118 +381000 ekin = 2.97084599252829 | erot = 2.18892549461574 | epot = -23.0341895570111 | etot = -17.8744180698671 +382000 ekin = 2.61355176942653 | erot = 2.02938704043227 | epot = -23.00841197151 | etot = -18.3654731616512 +383000 ekin = 2.03830671072154 | erot = 2.50516194855525 | epot = -23.0393965606452 | etot = -18.4959279013684 +384000 ekin = 2.1060608733416 | erot = 2.2184025045895 | epot = -23.0602182522593 | etot = -18.7357548743282 +385000 ekin = 1.89114918519107 | erot = 1.63701051320103 | epot = -23.0834434146806 | etot = -19.5552837162885 +386000 ekin = 1.55124380123707 | erot = 1.36147797265396 | epot = -23.1300518396949 | etot = -20.2173300658039 +387000 ekin = 2.19627825752355 | erot = 1.75751396098972 | epot = -23.1280875332419 | etot = -19.1742953147287 +388000 ekin = 1.96387084539616 | erot = 1.95852585326804 | epot = -23.0327752892415 | etot = -19.1103785905773 +389000 ekin = 2.50801560941705 | erot = 2.32519825784836 | epot = -23.0011464671235 | etot = -18.1679325998581 +390000 ekin = 2.03596866068489 | erot = 1.88295618907177 | epot = -22.8810338311575 | etot = -18.9621089814009 +391000 ekin = 1.8098591016452 | erot = 2.39622167162874 | epot = -22.81955664632 | etot = -18.613475873046 +392000 ekin = 2.17725370142733 | erot = 2.87094426544089 | epot = -22.7839731045438 | etot = -17.7357751376756 +393000 ekin = 2.14224634181997 | erot = 3.17242974303658 | epot = -22.8435025538357 | etot = -17.5288264689792 +394000 ekin = 1.97769550804367 | erot = 2.16375300420729 | epot = -22.8342667825711 | etot = -18.6928182703201 +395000 ekin = 2.03687268736298 | erot = 2.49567469731651 | epot = -22.8892034986303 | etot = -18.3566561139508 +396000 ekin = 2.16189109047463 | erot = 1.95308746486161 | epot = -22.9781386034885 | etot = -18.8631600481523 +397000 ekin = 2.41744222422408 | erot = 1.65310699287476 | epot = -23.0900453292844 | etot = -19.0194961121856 +398000 ekin = 3.58905654436294 | erot = 2.51930256503331 | epot = -23.2070733343384 | etot = -17.0987142249422 +399000 ekin = 2.65051654249497 | erot = 1.78138450529865 | epot = -23.3040478764215 | etot = -18.8721468286279 +400000 ekin = 2.49402752614129 | erot = 2.10290777432183 | epot = -23.3608759462318 | etot = -18.7639406457687 +401000 ekin = 2.04176177605462 | erot = 2.154995213856 | epot = -23.4039603394011 | etot = -19.2072033494905 +402000 ekin = 2.44505875861459 | erot = 2.11318097973378 | epot = -23.3975262709888 | etot = -18.8392865326404 +403000 ekin = 2.54858079745147 | erot = 2.81138206601919 | epot = -23.476064698677 | etot = -18.1161018352063 +404000 ekin = 2.21063952462117 | erot = 2.64710865829565 | epot = -23.574696037266 | etot = -18.7169478543492 +405000 ekin = 2.47328118101332 | erot = 2.40933750599425 | epot = -23.5927917139469 | etot = -18.7101730269393 +406000 ekin = 2.24891173527799 | erot = 2.23777884116047 | epot = -23.6086191890417 | etot = -19.1219286126032 +407000 ekin = 2.0107940045037 | erot = 2.78642832526904 | epot = -23.5246032469978 | etot = -18.727380917225 +408000 ekin = 2.59464051790823 | erot = 2.59123578102097 | epot = -23.4198302602656 | etot = -18.2339539613364 +409000 ekin = 2.37170880608734 | erot = 2.26136902851213 | epot = -23.317258193724 | etot = -18.6841803591245 +410000 ekin = 1.99754661347185 | erot = 1.95523998485755 | epot = -23.2950402043273 | etot = -19.3422536059979 +411000 ekin = 1.8693657058423 | erot = 2.63899492681176 | epot = -23.2490367633041 | etot = -18.74067613065 +412000 ekin = 1.98214047746227 | erot = 2.68315820775202 | epot = -23.1987357483281 | etot = -18.5334370631139 +413000 ekin = 2.39078873487373 | erot = 2.65589562872907 | epot = -23.1435198518627 | etot = -18.0968354882599 +414000 ekin = 2.40821090859775 | erot = 1.75574324408225 | epot = -23.0725048141377 | etot = -18.9085506614577 +415000 ekin = 2.74601981183015 | erot = 2.43675176686816 | epot = -23.1211711904486 | etot = -17.9383996117503 +416000 ekin = 2.08828454200993 | erot = 2.76783506526218 | epot = -23.1383119239965 | etot = -18.2821923167244 +417000 ekin = 2.01455344430628 | erot = 1.95306265456051 | epot = -23.1433633505287 | etot = -19.1757472516619 +418000 ekin = 2.42716528853985 | erot = 2.57642821145486 | epot = -23.127531797131 | etot = -18.1239382971363 +419000 ekin = 3.04095103685797 | erot = 2.58427576972734 | epot = -23.0602279332617 | etot = -17.4350011266764 +420000 ekin = 2.6360746280152 | erot = 2.44478111019393 | epot = -22.982092315172 | etot = -17.9012365769629 +421000 ekin = 2.53019765722915 | erot = 1.78389585255477 | epot = -22.9707435541329 | etot = -18.6566500443489 +422000 ekin = 2.72457425772367 | erot = 1.67768634886349 | epot = -22.9542997027495 | etot = -18.5520390961623 +423000 ekin = 2.11402997037893 | erot = 2.55034580375608 | epot = -22.8263851956497 | etot = -18.1620094215147 +424000 ekin = 1.8895880210325 | erot = 2.31332431343561 | epot = -22.772666888172 | etot = -18.5697545537039 +425000 ekin = 2.3595116370971 | erot = 1.95762380637298 | epot = -22.7752082759346 | etot = -18.4580728324645 +426000 ekin = 2.23706657164627 | erot = 2.60016134755148 | epot = -22.7844114251539 | etot = -17.9471835059562 +427000 ekin = 1.88801598248841 | erot = 2.12415782350886 | epot = -22.9416586386639 | etot = -18.9294848326666 +428000 ekin = 1.92849031333042 | erot = 2.44097902588716 | epot = -23.0611368174399 | etot = -18.6916674782223 +429000 ekin = 1.70536802258415 | erot = 2.14916257389792 | epot = -23.0556586745393 | etot = -19.2011280780572 +430000 ekin = 2.30226095973205 | erot = 2.14689932813604 | epot = -23.0606502516208 | etot = -18.6114899637527 +431000 ekin = 2.45988288454318 | erot = 2.42278380298657 | epot = -23.0729777223881 | etot = -18.1903110348583 +432000 ekin = 2.80869332724974 | erot = 2.19954129490925 | epot = -23.0939746542044 | etot = -18.0857400320454 +433000 ekin = 2.21130556188282 | erot = 1.62882156110628 | epot = -23.1534080352157 | etot = -19.3132809122266 +434000 ekin = 2.60574953870752 | erot = 2.36088790768803 | epot = -23.1901717047879 | etot = -18.2235342583923 +435000 ekin = 2.30377529593091 | erot = 2.53917715731259 | epot = -23.1716983948432 | etot = -18.3287459415997 +436000 ekin = 2.42707603554825 | erot = 2.75234181061924 | epot = -23.2197996577197 | etot = -18.0403818115522 +437000 ekin = 1.65090540276074 | erot = 3.25345231298367 | epot = -23.2216366145388 | etot = -18.3172788987944 +438000 ekin = 1.56145302974407 | erot = 2.60950810563796 | epot = -23.1303770792278 | etot = -18.9594159438458 +439000 ekin = 2.30955439722234 | erot = 1.94011743371103 | epot = -23.1353170794497 | etot = -18.8856452485163 +440000 ekin = 2.53037674867674 | erot = 3.0652704286103 | epot = -23.196858945292 | etot = -17.601211768005 +441000 ekin = 2.80107707952534 | erot = 2.53664155736544 | epot = -23.1712373428919 | etot = -17.8335187060011 +442000 ekin = 2.92536323090713 | erot = 2.88384500930017 | epot = -23.1123001627208 | etot = -17.3030919225135 +443000 ekin = 1.96543935969482 | erot = 1.753449631552 | epot = -23.0380529084377 | etot = -19.3191639171909 +444000 ekin = 2.00309477401363 | erot = 2.23897509587739 | epot = -22.9472103119533 | etot = -18.7051404420623 +445000 ekin = 2.20302071819722 | erot = 2.06928381371828 | epot = -22.7775434364172 | etot = -18.5052389045017 +446000 ekin = 2.43487889302299 | erot = 2.37751556007798 | epot = -22.6838190597697 | etot = -17.8714246066687 +447000 ekin = 2.2620819636031 | erot = 2.41400188145197 | epot = -22.7082516636546 | etot = -18.0321678185995 +448000 ekin = 2.16184472791984 | erot = 1.93539407204278 | epot = -22.8144859493263 | etot = -18.7172471493637 +449000 ekin = 2.21107967973114 | erot = 2.34659682978741 | epot = -22.9059503054159 | etot = -18.3482737958974 +450000 ekin = 2.74677740004439 | erot = 1.97222921372039 | epot = -22.860755926716 | etot = -18.1417493129513 +451000 ekin = 2.2050889378155 | erot = 2.13042736119389 | epot = -22.8862608894796 | etot = -18.5507445904702 +452000 ekin = 2.52760608607095 | erot = 2.34006815636601 | epot = -22.9138111972133 | etot = -18.0461369547763 +453000 ekin = 2.23448825172916 | erot = 1.77834418215733 | epot = -22.8879238301791 | etot = -18.8750913962926 +454000 ekin = 2.4343851915949 | erot = 2.59700848533281 | epot = -22.8184361849036 | etot = -17.7870425079759 +455000 ekin = 2.04195793930991 | erot = 2.79639043747681 | epot = -22.6032980500354 | etot = -17.7649496732487 +456000 ekin = 2.00799933710202 | erot = 2.53653815407518 | epot = -22.4355596266522 | etot = -17.891022135475 +457000 ekin = 2.60426208759883 | erot = 2.46609612876191 | epot = -22.3409120082078 | etot = -17.270553791847 +458000 ekin = 2.01368468059037 | erot = 1.9961381624531 | epot = -22.2549400327205 | etot = -18.2451171896771 +459000 ekin = 1.73688781588865 | erot = 2.48572034306896 | epot = -22.2282088298767 | etot = -18.0056006709191 +460000 ekin = 1.91682575775988 | erot = 2.08308677023944 | epot = -22.2211874714416 | etot = -18.2212749434423 +461000 ekin = 1.54933673126938 | erot = 1.29454502815255 | epot = -22.1945151049368 | etot = -19.3506333455148 +462000 ekin = 2.44160489340629 | erot = 1.34721473707676 | epot = -22.284671307697 | etot = -18.495851677214 +463000 ekin = 2.63165365707667 | erot = 2.08143760128039 | epot = -22.4004513395625 | etot = -17.6873600812055 +464000 ekin = 2.67929276186416 | erot = 3.72563793061087 | epot = -22.5200042545289 | etot = -16.1150735620538 +465000 ekin = 1.94880111369479 | erot = 2.23148844819348 | epot = -22.685554296329 | etot = -18.5052647344407 +466000 ekin = 2.13853049638891 | erot = 2.95056624305957 | epot = -22.7822881705531 | etot = -17.6931914311046 +467000 ekin = 2.46452767169615 | erot = 2.1077848077008 | epot = -22.9485753844866 | etot = -18.3762629050896 +468000 ekin = 1.98589158006998 | erot = 1.62816092182055 | epot = -23.0180008829524 | etot = -19.4039483810618 +469000 ekin = 2.498810820967 | erot = 2.6361546272592 | epot = -23.0547833968841 | etot = -17.9198179486579 +470000 ekin = 2.91491361681313 | erot = 3.19115611298998 | epot = -23.0448741101699 | etot = -16.9388043803668 +471000 ekin = 2.37554627514204 | erot = 1.71739792236247 | epot = -22.9932329645513 | etot = -18.9002887670468 +472000 ekin = 2.18486807923518 | erot = 2.00687069908099 | epot = -22.9563182572702 | etot = -18.764579478954 +473000 ekin = 2.36185345820899 | erot = 2.86259041401023 | epot = -22.9161024426125 | etot = -17.6916585703933 +474000 ekin = 2.17077693495272 | erot = 2.59376596740919 | epot = -22.7894018760352 | etot = -18.0248589736733 +475000 ekin = 2.37844153079293 | erot = 2.01112751381907 | epot = -22.6793191497969 | etot = -18.2897501051849 +476000 ekin = 2.0876367643964 | erot = 2.59647624455221 | epot = -22.6700039875052 | etot = -17.9858909785566 +477000 ekin = 2.52249432714936 | erot = 3.55251934739867 | epot = -22.6424099194916 | etot = -16.5673962449436 +478000 ekin = 2.40424947791157 | erot = 2.7323911725861 | epot = -22.544776325228 | etot = -17.4081356747303 +479000 ekin = 1.27637524434413 | erot = 2.99749792697945 | epot = -22.4994949498981 | etot = -18.2256217785745 +480000 ekin = 1.81374950293817 | erot = 2.14389317135939 | epot = -22.4678405170784 | etot = -18.5101978427809 +481000 ekin = 2.39496774186199 | erot = 3.18299441824521 | epot = -22.4930736763177 | etot = -16.9151115162105 +482000 ekin = 3.21051763720184 | erot = 2.40962326270833 | epot = -22.4479376181304 | etot = -16.8277967182202 +483000 ekin = 3.06081116762377 | erot = 2.49856996934407 | epot = -22.4288948733283 | etot = -16.8695137363604 +484000 ekin = 2.7452293328759 | erot = 2.53012629993099 | epot = -22.483756332919 | etot = -17.2084007001121 +485000 ekin = 3.33103095180521 | erot = 2.42091818181918 | epot = -22.4922555047182 | etot = -16.7403063710938 +486000 ekin = 1.99323479363108 | erot = 1.76127718142275 | epot = -22.5432098594131 | etot = -18.7886978843593 +487000 ekin = 2.64825718911654 | erot = 2.50204426232017 | epot = -22.6407366935241 | etot = -17.4904352420874 +488000 ekin = 1.76385891719471 | erot = 2.64266555173498 | epot = -22.6990728058786 | etot = -18.2925483369489 +489000 ekin = 2.10357630534276 | erot = 2.95613916443127 | epot = -22.7877124402073 | etot = -17.7279969704332 +490000 ekin = 2.33515649128314 | erot = 2.32995416999058 | epot = -22.7920703811403 | etot = -18.1269597198666 +491000 ekin = 2.48752587426647 | erot = 2.58310949760555 | epot = -22.7834811495388 | etot = -17.7128457776668 +492000 ekin = 3.29820665204489 | erot = 2.18682924183924 | epot = -22.7674519489923 | etot = -17.2824160551082 +493000 ekin = 3.40238156707506 | erot = 2.35717041222451 | epot = -22.7149408840448 | etot = -16.9553889047452 +494000 ekin = 3.59348050162499 | erot = 2.23182460532058 | epot = -22.7081682295491 | etot = -16.8828631226035 +495000 ekin = 2.52030309238562 | erot = 2.16229430067423 | epot = -22.6973031832711 | etot = -18.0147057902113 +496000 ekin = 1.96100991422337 | erot = 3.58581695215166 | epot = -22.7342002900882 | etot = -17.1873734237132 +497000 ekin = 2.2228647925968 | erot = 2.49495319949133 | epot = -22.752706201593 | etot = -18.0348882095048 +498000 ekin = 1.71033952564695 | erot = 2.41331591511584 | epot = -22.7131621100867 | etot = -18.589506669324 +499000 ekin = 2.41919864300729 | erot = 2.82349519531821 | epot = -22.7304918052927 | etot = -17.4877979669672 +500000 ekin = 2.76271068346558 | erot = 2.22796445937143 | epot = -22.810945568044 | etot = -17.820270425207 +501000 ekin = 2.97642553987186 | erot = 1.97769778889399 | epot = -22.8306304048616 | etot = -17.8765070760957 +502000 ekin = 2.96175345860856 | erot = 1.80859086419487 | epot = -22.8525538190094 | etot = -18.082209496206 +503000 ekin = 2.51126831088417 | erot = 2.88572311841927 | epot = -22.8673362278446 | etot = -17.4703447985412 +504000 ekin = 2.84611165351303 | erot = 2.67626783872459 | epot = -22.784891957601 | etot = -17.2625124653634 +505000 ekin = 2.96124584448914 | erot = 2.59100575301934 | epot = -22.8251284225258 | etot = -17.2728768250174 +506000 ekin = 2.19858217910528 | erot = 1.97142936872076 | epot = -22.8530995461462 | etot = -18.6830879983201 +507000 ekin = 2.27398115142402 | erot = 2.68837996151517 | epot = -22.8141163798141 | etot = -17.8517552668749 +508000 ekin = 2.64439339973837 | erot = 2.04756467869449 | epot = -22.8146247157345 | etot = -18.1226666373017 +509000 ekin = 2.96023637315629 | erot = 2.90549934754532 | epot = -22.8719625385967 | etot = -17.0062268178951 +510000 ekin = 2.26067558634546 | erot = 2.80864918519521 | epot = -22.9774448292236 | etot = -17.9081200576829 +511000 ekin = 2.88512738978599 | erot = 2.15263877534437 | epot = -23.086672848248 | etot = -18.0489066831176 +512000 ekin = 2.17783748155516 | erot = 2.31389139764186 | epot = -23.1520181882638 | etot = -18.6602893090668 +513000 ekin = 1.69717952556151 | erot = 2.88265468656805 | epot = -23.1640284548407 | etot = -18.5841942427111 +514000 ekin = 1.72432024724117 | erot = 2.32742209152174 | epot = -23.1602225830814 | etot = -19.1084802443185 +515000 ekin = 2.00525337522086 | erot = 1.80102864435032 | epot = -23.1548763180746 | etot = -19.3485942985034 +516000 ekin = 3.04706172157038 | erot = 1.54171785431326 | epot = -23.1202751246552 | etot = -18.5314955487716 +517000 ekin = 2.47323892251936 | erot = 2.10799615007355 | epot = -23.0942246440307 | etot = -18.5129895714378 +518000 ekin = 2.03556879740597 | erot = 2.51531294708502 | epot = -23.01998934344 | etot = -18.4691075989491 +519000 ekin = 1.59255614728459 | erot = 1.63520468579907 | epot = -22.9787913166931 | etot = -19.7510304836094 +520000 ekin = 2.17210761761845 | erot = 1.8975366735392 | epot = -22.9877149955356 | etot = -18.918070704378 +521000 ekin = 1.98466680078867 | erot = 2.09219045542651 | epot = -23.0348541858322 | etot = -18.9579969296171 +522000 ekin = 2.72098469914434 | erot = 2.19565658619456 | epot = -23.1001210576502 | etot = -18.1834797723113 +523000 ekin = 2.26033454380754 | erot = 1.67112114369622 | epot = -23.1475509854345 | etot = -19.2160952979307 +524000 ekin = 2.34603831546138 | erot = 2.1054661011949 | epot = -23.1746761633773 | etot = -18.723171746721 +525000 ekin = 2.13671314300235 | erot = 2.07172081705863 | epot = -23.241177743004 | etot = -19.032743782943 +526000 ekin = 2.50849953901566 | erot = 2.27662230434506 | epot = -23.3179050583979 | etot = -18.5327832150372 +527000 ekin = 3.04322527932213 | erot = 1.8128057083239 | epot = -23.3977373118239 | etot = -18.5417063241779 +528000 ekin = 2.572303182379 | erot = 2.54386055260816 | epot = -23.4208428708383 | etot = -18.3046791358511 +529000 ekin = 2.39361269633634 | erot = 1.91637577362227 | epot = -23.3966015599491 | etot = -19.0866130899905 +530000 ekin = 3.3562937907424 | erot = 3.41683815876463 | epot = -23.2977853851852 | etot = -16.5246534356781 +531000 ekin = 2.52741741752381 | erot = 2.34075342407645 | epot = -23.1721175623278 | etot = -18.3039467207275 +532000 ekin = 2.78397051305127 | erot = 1.78575123294094 | epot = -23.2171711834401 | etot = -18.6474494374479 +533000 ekin = 2.27408274334042 | erot = 2.01427501035043 | epot = -23.2885684059727 | etot = -19.0002106522818 +534000 ekin = 2.54998010491125 | erot = 2.0164545364507 | epot = -23.340767920006 | etot = -18.7743332786441 +535000 ekin = 2.49595662250557 | erot = 2.09586427439366 | epot = -23.3878755759449 | etot = -18.7960546790457 +536000 ekin = 2.47717157546008 | erot = 1.92116873587364 | epot = -23.3847675210095 | etot = -18.9864272096758 +537000 ekin = 1.75235621440219 | erot = 2.11852052216092 | epot = -23.4590860280326 | etot = -19.5882092914695 +538000 ekin = 2.19317209186629 | erot = 2.75191518419657 | epot = -23.5517834707225 | etot = -18.6066961946597 +539000 ekin = 2.16135327665114 | erot = 2.25935011393788 | epot = -23.5718250119029 | etot = -19.1511216213139 +540000 ekin = 2.35701554620647 | erot = 1.6449529057333 | epot = -23.5490867129451 | etot = -19.5471182610054 +541000 ekin = 2.61451212811978 | erot = 2.52550284426682 | epot = -23.5334576350385 | etot = -18.3934426626519 +542000 ekin = 2.78909215024063 | erot = 2.09346850400965 | epot = -23.5754619290989 | etot = -18.6929012748486 +543000 ekin = 2.77024528778678 | erot = 1.84116991183092 | epot = -23.4849560716084 | etot = -18.8735408719907 +544000 ekin = 2.15807529188369 | erot = 1.50139575300257 | epot = -23.4530822422947 | etot = -19.7936111974084 +545000 ekin = 1.72860204886329 | erot = 2.56468335549414 | epot = -23.4524953434144 | etot = -19.159209939057 +546000 ekin = 2.38494138419348 | erot = 1.87772638427254 | epot = -23.4950389557033 | etot = -19.2323711872372 +547000 ekin = 2.44871634556835 | erot = 2.44464466893214 | epot = -23.544915775382 | etot = -18.6515547608815 +548000 ekin = 2.36962922994878 | erot = 2.40235228488721 | epot = -23.5548428056052 | etot = -18.7828612907692 +549000 ekin = 2.57958168249614 | erot = 2.04930779813674 | epot = -23.5565149978683 | etot = -18.9276255172355 +550000 ekin = 1.9793136647427 | erot = 1.85207468704394 | epot = -23.5614067919063 | etot = -19.7300184401196 +551000 ekin = 2.4121774327081 | erot = 2.0348936886299 | epot = -23.5115216908382 | etot = -19.0644505695002 +552000 ekin = 2.6621149390197 | erot = 1.41279265378133 | epot = -23.3450678435402 | etot = -19.2701602507391 +553000 ekin = 1.76359346131444 | erot = 2.63019210822711 | epot = -23.1435570943958 | etot = -18.7497715248542 +554000 ekin = 2.29840754300073 | erot = 2.34424452982823 | epot = -23.1114395278817 | etot = -18.4687874550527 +555000 ekin = 3.29672420152566 | erot = 1.64146930698359 | epot = -23.0891292168918 | etot = -18.1509357083825 +556000 ekin = 2.92076699655596 | erot = 2.59602967895818 | epot = -23.0268314200472 | etot = -17.5100347445331 +557000 ekin = 2.90322014804994 | erot = 3.16052668894921 | epot = -23.0146480567181 | etot = -16.950901219719 +558000 ekin = 2.78018761002222 | erot = 2.59826947006759 | epot = -22.7877399275349 | etot = -17.4092828474451 +559000 ekin = 2.48661596771862 | erot = 3.22596665511856 | epot = -22.8226574327834 | etot = -17.1100748099462 +560000 ekin = 2.34942852601698 | erot = 2.32773162877396 | epot = -22.8255608134696 | etot = -18.1484006586786 +561000 ekin = 2.0520192544917 | erot = 2.90306975046936 | epot = -22.8488516051139 | etot = -17.8937626001529 +562000 ekin = 2.18821919117372 | erot = 3.66499439159819 | epot = -22.7618817506902 | etot = -16.9086681679183 +563000 ekin = 3.11505518852414 | erot = 2.28057725990564 | epot = -22.791430640287 | etot = -17.3957981918572 +564000 ekin = 2.45343120006931 | erot = 2.36321638506708 | epot = -22.75807077839 | etot = -17.9414231932536 +565000 ekin = 2.77835835502221 | erot = 2.07073547186409 | epot = -22.7486053888412 | etot = -17.8995115619549 +566000 ekin = 2.43655641927934 | erot = 2.19832280178868 | epot = -22.7227654505166 | etot = -18.0878862294486 +567000 ekin = 2.71233133108494 | erot = 2.01281091173405 | epot = -22.8839744455115 | etot = -18.1588322026925 +568000 ekin = 3.12450796157708 | erot = 1.93520150351061 | epot = -22.9625972279254 | etot = -17.9028877628377 +569000 ekin = 3.72714267701977 | erot = 2.06562452789051 | epot = -22.9814174117752 | etot = -17.1886502068649 +570000 ekin = 2.68808623045676 | erot = 2.36042122391805 | epot = -22.998959026692 | etot = -17.9504515723172 +571000 ekin = 1.97223467321356 | erot = 2.85558181274648 | epot = -22.9369001315648 | etot = -18.1090836456047 +572000 ekin = 2.4182049732123 | erot = 2.40910077907643 | epot = -22.934930836907 | etot = -18.1076250846182 +573000 ekin = 1.76702714285012 | erot = 2.31739567602694 | epot = -22.9768902017483 | etot = -18.8924673828712 +574000 ekin = 2.08740259214111 | erot = 2.59288012722136 | epot = -23.0518321557917 | etot = -18.3715494364293 +575000 ekin = 2.34020490338786 | erot = 2.78500973557001 | epot = -23.106579446946 | etot = -17.9813648079881 +576000 ekin = 2.15506609467459 | erot = 3.3045287538029 | epot = -23.1521162771299 | etot = -17.6925214286524 +577000 ekin = 2.45698150895878 | erot = 2.31876672704204 | epot = -23.1781917242715 | etot = -18.4024434882707 +578000 ekin = 2.59353106592521 | erot = 2.33790294336519 | epot = -23.2101395643707 | etot = -18.2787055550803 +579000 ekin = 2.58102015460712 | erot = 1.71748063175117 | epot = -23.1865014452815 | etot = -18.8880006589232 +580000 ekin = 2.30361750578347 | erot = 2.87410564379621 | epot = -23.2045008793077 | etot = -18.026777729728 +581000 ekin = 2.45915247103344 | erot = 2.59640238490727 | epot = -23.1882783600354 | etot = -18.1327235040947 +582000 ekin = 2.33801590725494 | erot = 3.19256035650617 | epot = -23.2501410058056 | etot = -17.7195647420445 +583000 ekin = 1.95982078382855 | erot = 2.81944051586213 | epot = -23.4085593869414 | etot = -18.6292980872508 +584000 ekin = 2.00358327245437 | erot = 1.7126727026301 | epot = -23.4960310960901 | etot = -19.7797751210056 +585000 ekin = 2.28859150562676 | erot = 2.06309046911262 | epot = -23.5306230166998 | etot = -19.1789410419604 +586000 ekin = 2.21858454582016 | erot = 1.97776854350186 | epot = -23.4873397268816 | etot = -19.2909866375596 +587000 ekin = 3.70065233550663 | erot = 1.82187748311298 | epot = -23.4652388428899 | etot = -17.9427090242702 +588000 ekin = 3.49447328534893 | erot = 2.31981981591506 | epot = -23.3985567739262 | etot = -17.5842636726622 +589000 ekin = 2.66144502802388 | erot = 3.02756546370717 | epot = -23.2783756079917 | etot = -17.5893651162607 +590000 ekin = 1.52141257336428 | erot = 2.09874614600563 | epot = -23.1290158071881 | etot = -19.5088570878182 +591000 ekin = 1.82897193042274 | erot = 1.75592223095374 | epot = -23.0622736076073 | etot = -19.4773794462309 +592000 ekin = 2.49491276892191 | erot = 2.5482988197852 | epot = -23.054885494985 | etot = -18.0116739062779 +593000 ekin = 2.36845716276159 | erot = 1.78503341410575 | epot = -23.005264310194 | etot = -18.8517737333267 +594000 ekin = 2.07907010887474 | erot = 2.14563658430187 | epot = -22.9611396232755 | etot = -18.7364329300989 +595000 ekin = 2.62736231723874 | erot = 2.0397582574453 | epot = -22.9495489717352 | etot = -18.2824283970512 +596000 ekin = 2.58985967531625 | erot = 2.12449830164849 | epot = -22.9908505579803 | etot = -18.2764925810155 +597000 ekin = 3.02540042664856 | erot = 3.14256707367048 | epot = -22.9740991012936 | etot = -16.8061316009746 +598000 ekin = 3.44397104083287 | erot = 2.8605790839857 | epot = -23.0035411551228 | etot = -16.6989910303042 +599000 ekin = 2.13932500926498 | erot = 3.49187029024979 | epot = -22.9657391359988 | etot = -17.334543836484 +600000 ekin = 2.19758597945326 | erot = 2.49610822362376 | epot = -22.9452235009931 | etot = -18.2515292979161 +601000 ekin = 2.80918982916752 | erot = 2.81768433603376 | epot = -22.8970508934525 | etot = -17.2701767282513 +602000 ekin = 2.30031523379463 | erot = 2.40907304500534 | epot = -22.8523950981499 | etot = -18.1430068193499 +603000 ekin = 1.91335501396421 | erot = 1.99518053980753 | epot = -22.7884152302358 | etot = -18.879879676464 +604000 ekin = 2.5976715095492 | erot = 3.14351403383687 | epot = -22.7430641975849 | etot = -17.0018786541988 +605000 ekin = 2.63203298717972 | erot = 2.07906613894389 | epot = -22.7307949909783 | etot = -18.0196958648547 +606000 ekin = 2.94678399289781 | erot = 2.03982213630799 | epot = -22.6555302524726 | etot = -17.6689241232668 +607000 ekin = 2.85272606479019 | erot = 2.36693467257681 | epot = -22.6318548820144 | etot = -17.4121941446474 +608000 ekin = 3.6642968125636 | erot = 2.46706737589234 | epot = -22.5724662590778 | etot = -16.4411020706219 +609000 ekin = 2.69343886620625 | erot = 2.25873504143679 | epot = -22.6007364465805 | etot = -17.6485625389374 +610000 ekin = 2.99904616523658 | erot = 2.13621966615343 | epot = -22.5973658485054 | etot = -17.4621000171154 +611000 ekin = 3.86832985948944 | erot = 2.12096644577641 | epot = -22.5702925425382 | etot = -16.5809962372724 +612000 ekin = 2.88515301824618 | erot = 2.45910554524357 | epot = -22.4848584522585 | etot = -17.1405998887688 +613000 ekin = 2.9367425327116 | erot = 2.14436169371533 | epot = -22.465526703267 | etot = -17.3844224768401 +614000 ekin = 2.79116462876301 | erot = 2.024409539648 | epot = -22.5207406301148 | etot = -17.7051664617038 +615000 ekin = 2.29338048298908 | erot = 2.38828872470982 | epot = -22.6082782403584 | etot = -17.9266090326595 +616000 ekin = 1.78195169789474 | erot = 2.45334803626968 | epot = -22.6887534547644 | etot = -18.4534537206 +617000 ekin = 2.57505808534158 | erot = 2.55345758187858 | epot = -22.701463839496 | etot = -17.5729481722758 +618000 ekin = 2.29561379442387 | erot = 2.68043259355499 | epot = -22.629958627306 | etot = -17.6539122393272 +619000 ekin = 1.94323313590202 | erot = 2.00964911157699 | epot = -22.56819110474 | etot = -18.6153088572609 +620000 ekin = 2.92263589097657 | erot = 2.15657756066215 | epot = -22.6264664894927 | etot = -17.547253037854 +621000 ekin = 2.90437881656455 | erot = 1.70649555848315 | epot = -22.665419447573 | etot = -18.0545450725253 +622000 ekin = 2.03426149564846 | erot = 2.51826459248401 | epot = -22.6086250578043 | etot = -18.0560989696718 +623000 ekin = 1.98348786592096 | erot = 3.08484972830227 | epot = -22.6234743341759 | etot = -17.5551367399527 +624000 ekin = 2.08463083558977 | erot = 2.64004606903047 | epot = -22.6266529328942 | etot = -17.901976028274 +625000 ekin = 2.52963490334089 | erot = 2.37033264022622 | epot = -22.6750436783156 | etot = -17.7750761347485 +626000 ekin = 2.73147680333726 | erot = 2.07051651598004 | epot = -22.7272383647964 | etot = -17.9252450454791 +627000 ekin = 2.23447399123207 | erot = 2.35288557052269 | epot = -22.7136740507756 | etot = -18.1263144890208 +628000 ekin = 2.28933754695897 | erot = 2.29676268895054 | epot = -22.6176528573237 | etot = -18.0315526214142 +629000 ekin = 2.5355466362136 | erot = 1.92082543033528 | epot = -22.5693331526924 | etot = -18.1129610861435 +630000 ekin = 3.11700824717166 | erot = 2.51611049765935 | epot = -22.5144695759915 | etot = -16.8813508311605 +631000 ekin = 2.38844807455604 | erot = 3.31601650504458 | epot = -22.5190998334878 | etot = -16.8146352538871 +632000 ekin = 2.59939587493746 | erot = 2.51496212358955 | epot = -22.4711049664696 | etot = -17.3567469679426 +633000 ekin = 2.45338619933597 | erot = 1.89874016257143 | epot = -22.4394257686937 | etot = -18.0872994067863 +634000 ekin = 2.23819111967047 | erot = 1.98305652730466 | epot = -22.3433365860708 | etot = -18.1220889390957 +635000 ekin = 2.22438000857702 | erot = 1.95893208021227 | epot = -22.2877959440852 | etot = -18.1044838552959 +636000 ekin = 2.26938644192167 | erot = 2.77816773779856 | epot = -22.304696935737 | etot = -17.2571427560168 +637000 ekin = 1.97799147515645 | erot = 2.59610837639352 | epot = -22.3353238115758 | etot = -17.7612239600258 +638000 ekin = 2.54901279963355 | erot = 3.14232301833368 | epot = -22.3113570318407 | etot = -16.6200212138734 +639000 ekin = 2.38194254982011 | erot = 2.49468098011844 | epot = -22.2696251856514 | etot = -17.3930016557128 +640000 ekin = 2.07438054408915 | erot = 2.20336226777045 | epot = -22.1673693230788 | etot = -17.8896265112192 +641000 ekin = 2.49150296422893 | erot = 3.53882164550033 | epot = -22.047323387435 | etot = -16.0169987777057 +642000 ekin = 3.37964058409635 | erot = 2.18458831029801 | epot = -21.9324522713976 | etot = -16.3682233770032 +643000 ekin = 2.80862431007863 | erot = 2.40815089193716 | epot = -21.8726014240441 | etot = -16.6558262220283 +644000 ekin = 2.952235016065 | erot = 1.92776262379328 | epot = -21.826057423183 | etot = -16.9460597833247 +645000 ekin = 4.10488984334312 | erot = 1.89062109330214 | epot = -21.7981661301139 | etot = -15.8026551934687 +646000 ekin = 2.50234872105284 | erot = 2.00205075040523 | epot = -21.7221642434957 | etot = -17.2177647720377 +647000 ekin = 2.52267281239589 | erot = 2.19481558810105 | epot = -21.7438885460027 | etot = -17.0264001455058 +648000 ekin = 2.99344241657584 | erot = 2.11139263207284 | epot = -21.7373240000025 | etot = -16.6324889513538 +649000 ekin = 2.55027365085816 | erot = 3.20350991793738 | epot = -21.7192481424448 | etot = -15.9654645736493 +650000 ekin = 3.75163896052813 | erot = 2.44189212282279 | epot = -21.6756681314987 | etot = -15.4821370481478 +651000 ekin = 3.29740056237165 | erot = 2.36780448747275 | epot = -21.5372361691658 | etot = -15.8720311193214 +652000 ekin = 2.54645886055823 | erot = 2.99097829596978 | epot = -21.4549655298412 | etot = -15.9175283733132 +653000 ekin = 2.88682688109756 | erot = 2.53633970608342 | epot = -21.4696471597398 | etot = -16.0464805725588 +654000 ekin = 2.28614085804932 | erot = 2.12026601708473 | epot = -21.5642684321318 | etot = -17.1578615569978 +655000 ekin = 2.20709609517087 | erot = 2.10729950549551 | epot = -21.5349466292622 | etot = -17.2205510285959 +656000 ekin = 2.40310876229413 | erot = 2.09663823500903 | epot = -21.5631924595209 | etot = -17.0634454622178 +657000 ekin = 2.7886551346751 | erot = 2.19608839827219 | epot = -21.794507747247 | etot = -16.8097642142998 +658000 ekin = 3.1025713807162 | erot = 2.59154293692773 | epot = -21.96675599421 | etot = -16.2726416765661 +659000 ekin = 2.88891106020275 | erot = 3.47010878893494 | epot = -22.0542552611187 | etot = -15.695235411981 +660000 ekin = 2.90074521854052 | erot = 1.62850743298554 | epot = -22.1003034196589 | etot = -17.5710507681328 +661000 ekin = 3.26666543815737 | erot = 1.86223225384175 | epot = -22.202664217118 | etot = -17.0737665251189 +662000 ekin = 3.1558491019044 | erot = 2.16868634291728 | epot = -22.3049478747805 | etot = -16.9804124299588 +663000 ekin = 1.94349853674083 | erot = 2.45687952722591 | epot = -22.3908978754178 | etot = -17.990519811451 +664000 ekin = 1.45445820960401 | erot = 1.37641815749115 | epot = -22.5088813854798 | etot = -19.6780050183846 +665000 ekin = 1.57568561901953 | erot = 2.30379312359823 | epot = -22.5957949572927 | etot = -18.7163162146749 +666000 ekin = 2.46162449261636 | erot = 1.76978614573263 | epot = -22.7431602236664 | etot = -18.5117495853174 +667000 ekin = 2.82410423268351 | erot = 2.3383666365949 | epot = -22.9350563238978 | etot = -17.7725854546194 +668000 ekin = 2.73717686116191 | erot = 3.18779777915035 | epot = -23.0188768131827 | etot = -17.0939021728704 +669000 ekin = 3.41035672635339 | erot = 2.45479601777612 | epot = -23.0718232403886 | etot = -17.2066704962591 +670000 ekin = 2.54649164859505 | erot = 1.99520979169172 | epot = -23.0246775830826 | etot = -18.4829761427959 +671000 ekin = 2.3802025684166 | erot = 3.00742736998541 | epot = -23.0023479116088 | etot = -17.6147179732068 +672000 ekin = 3.0126952152146 | erot = 2.55297219144565 | epot = -22.9947723733502 | etot = -17.4291049666899 +673000 ekin = 3.39486270740071 | erot = 2.3808700262033 | epot = -22.9033457919095 | etot = -17.1276130583054 +674000 ekin = 3.13698489626099 | erot = 2.10609113054063 | epot = -22.8089270617647 | etot = -17.5658510349631 +675000 ekin = 2.32294130821675 | erot = 1.5285851482073 | epot = -22.6840603385672 | etot = -18.8325338821432 +676000 ekin = 2.43564726401376 | erot = 2.26860623636408 | epot = -22.6133446272028 | etot = -17.909091126825 +677000 ekin = 2.75162757613842 | erot = 1.94219014743457 | epot = -22.7039380847023 | etot = -18.0101203611293 +678000 ekin = 2.86321973687601 | erot = 1.66387788364136 | epot = -22.7223510604726 | etot = -18.1952534399553 +679000 ekin = 2.35079208772869 | erot = 2.70386328048641 | epot = -22.7977445343495 | etot = -17.7430891661344 +680000 ekin = 2.48449675729004 | erot = 2.90645575582477 | epot = -22.8559375688936 | etot = -17.4649850557788 +681000 ekin = 1.91581136662333 | erot = 2.58179603882022 | epot = -22.7891325966099 | etot = -18.2915251911664 +682000 ekin = 2.10466427353705 | erot = 2.69470735868807 | epot = -22.6959043279182 | etot = -17.896532695693 +683000 ekin = 2.34504535409021 | erot = 2.11592035700791 | epot = -22.5718670441909 | etot = -18.1109013330928 +684000 ekin = 2.87198876498958 | erot = 2.65732173958706 | epot = -22.4986977268025 | etot = -16.9693872222258 +685000 ekin = 3.03375238110975 | erot = 2.18190577381518 | epot = -22.4634189289575 | etot = -17.2477607740326 +686000 ekin = 2.46248931777656 | erot = 2.43025710170918 | epot = -22.4079029677658 | etot = -17.5151565482801 +687000 ekin = 2.74662486817896 | erot = 1.79609152562411 | epot = -22.3360381567114 | etot = -17.7933217629083 +688000 ekin = 1.81703718003042 | erot = 2.06511603415635 | epot = -22.3083758541198 | etot = -18.426222639933 +689000 ekin = 2.84202633430564 | erot = 1.92033962884777 | epot = -22.3752571185822 | etot = -17.6128911554288 +690000 ekin = 2.07525448405017 | erot = 2.46342632176817 | epot = -22.4633535431152 | etot = -17.9246727372969 +691000 ekin = 2.12558517800138 | erot = 2.52961097164 | epot = -22.483426266766 | etot = -17.8282301171246 +692000 ekin = 2.86720433292881 | erot = 2.65102150657025 | epot = -22.4003374064863 | etot = -16.8821115669873 +693000 ekin = 2.30143055084864 | erot = 2.52290946383361 | epot = -22.2859681228792 | etot = -17.4616281081969 +694000 ekin = 2.88400701080875 | erot = 2.34320802755437 | epot = -22.206318584282 | etot = -16.9791035459189 +695000 ekin = 2.93184722112895 | erot = 2.22933507376834 | epot = -22.2348177906806 | etot = -17.0736354957833 +696000 ekin = 2.63173546326796 | erot = 2.34275369570833 | epot = -22.274597219839 | etot = -17.3001080608627 +697000 ekin = 1.87084079501972 | erot = 1.78050094908734 | epot = -22.2730387150935 | etot = -18.6216969709865 +698000 ekin = 2.19791428580687 | erot = 2.82883581756349 | epot = -22.2819378523405 | etot = -17.2551877489701 +699000 ekin = 2.34279295545267 | erot = 2.07514436344563 | epot = -22.2061425261575 | etot = -17.7882052072592 +700000 ekin = 2.576803119019 | erot = 2.32167543064962 | epot = -22.1658685747825 | etot = -17.2673900251139 +701000 ekin = 2.9943865807539 | erot = 1.89982533986206 | epot = -22.2191193266439 | etot = -17.324907406028 +702000 ekin = 2.68548464757459 | erot = 2.65050744453208 | epot = -22.2547415922757 | etot = -16.918749500169 +703000 ekin = 2.01996957402024 | erot = 2.04032822241737 | epot = -22.3253693056515 | etot = -18.2650715092139 +704000 ekin = 1.58871069317829 | erot = 1.64014270467762 | epot = -22.3617232281452 | etot = -19.1328698302893 +705000 ekin = 2.3089415754982 | erot = 1.90252913035993 | epot = -22.4307958564623 | etot = -18.2193251506042 +706000 ekin = 2.61729186445574 | erot = 3.21879868039103 | epot = -22.5603358780911 | etot = -16.7242453332443 +707000 ekin = 2.60797107906866 | erot = 2.31455039977396 | epot = -22.7102471053997 | etot = -17.7877256265571 +708000 ekin = 1.81633850341999 | erot = 2.3482257566942 | epot = -22.841408787855 | etot = -18.6768445277408 +709000 ekin = 1.83541322105378 | erot = 2.51792380003796 | epot = -23.0137235815795 | etot = -18.6603865604878 +710000 ekin = 2.2142058326246 | erot = 1.92378721690473 | epot = -23.1433453130909 | etot = -19.0053522635615 +711000 ekin = 2.06744054454467 | erot = 2.3981170935319 | epot = -23.1532717948855 | etot = -18.687714156809 +712000 ekin = 2.1727947270635 | erot = 1.75362175342097 | epot = -23.0479262273955 | etot = -19.121509746911 +713000 ekin = 2.87118830138474 | erot = 1.54943993787555 | epot = -22.8430575230906 | etot = -18.4224292838303 +714000 ekin = 2.0107946674397 | erot = 1.87510988392751 | epot = -22.9212969433221 | etot = -19.0353923919549 +715000 ekin = 2.4992182958927 | erot = 1.91934008289236 | epot = -22.9679126658062 | etot = -18.5493542870211 +716000 ekin = 2.94666510633353 | erot = 2.18714442405523 | epot = -23.033997097429 | etot = -17.9001875670402 +717000 ekin = 3.07404079722085 | erot = 2.46628262765133 | epot = -23.1869721551174 | etot = -17.6466487302452 +718000 ekin = 3.47060078371109 | erot = 2.28206620506093 | epot = -23.2524492340768 | etot = -17.4997822453048 +719000 ekin = 4.08343792096552 | erot = 3.10429377075217 | epot = -23.2448292181926 | etot = -16.0570975264749 +720000 ekin = 2.52774819763971 | erot = 1.92867508904585 | epot = -23.1435084559682 | etot = -18.6870851692826 +721000 ekin = 2.58294244811584 | erot = 2.0383053178033 | epot = -23.0601633758883 | etot = -18.4389156099691 +722000 ekin = 1.9445888545086 | erot = 2.32008660802523 | epot = -22.9811929404572 | etot = -18.7165174779234 +723000 ekin = 2.41998340576259 | erot = 2.12369728979369 | epot = -23.0570939793876 | etot = -18.5134132838314 +724000 ekin = 1.90406371300861 | erot = 1.97533505769876 | epot = -23.1267629042383 | etot = -19.247364133531 +725000 ekin = 2.14287056473422 | erot = 2.79289687450022 | epot = -23.1695632046138 | etot = -18.2337957653794 +726000 ekin = 2.26423317099721 | erot = 2.55343019202652 | epot = -23.2432909083709 | etot = -18.4256275453472 +727000 ekin = 1.69816397656716 | erot = 2.64011919415556 | epot = -23.298837689321 | etot = -18.9605545185982 +728000 ekin = 2.23000862561934 | erot = 3.58521470578671 | epot = -23.3528245832467 | etot = -17.5376012518407 +729000 ekin = 2.70076566380343 | erot = 1.73367306410751 | epot = -23.3971276122796 | etot = -18.9626888843686 +730000 ekin = 2.54818673802759 | erot = 2.77394958410256 | epot = -23.3988686964744 | etot = -18.0767323743443 +731000 ekin = 2.69782550956093 | erot = 2.04855826523075 | epot = -23.4310969813891 | etot = -18.6847132065974 +732000 ekin = 2.79613002753752 | erot = 1.87867430486715 | epot = -23.4885161441653 | etot = -18.8137118117607 +733000 ekin = 2.20346728125046 | erot = 2.64365594749975 | epot = -23.5261309431819 | etot = -18.6790077144317 +734000 ekin = 1.69780111261443 | erot = 2.30917909560787 | epot = -23.5188046470475 | etot = -19.5118244388252 +735000 ekin = 2.18402736165936 | erot = 2.72051620230871 | epot = -23.4712689506938 | etot = -18.5667253867257 +736000 ekin = 2.26138696009404 | erot = 1.17083930058803 | epot = -23.4348107178754 | etot = -20.0025844571934 +737000 ekin = 2.22219419044796 | erot = 3.14114682990362 | epot = -23.3869288757725 | etot = -18.0235878554209 +738000 ekin = 1.75464981631084 | erot = 2.28485941478058 | epot = -23.2709893028052 | etot = -19.2314800717138 +739000 ekin = 1.41806378584362 | erot = 2.16714034112821 | epot = -23.2213775300889 | etot = -19.636173403117 +740000 ekin = 1.90901017596351 | erot = 2.27102763422491 | epot = -23.1829198366046 | etot = -19.0028820264162 +741000 ekin = 1.9930994487751 | erot = 2.73523269523399 | epot = -23.1169670577824 | etot = -18.3886349137733 +742000 ekin = 1.99876411117685 | erot = 1.89882876917754 | epot = -23.0300825800851 | etot = -19.1324896997307 +743000 ekin = 1.96472814667687 | erot = 2.79504722629174 | epot = -22.8990488521609 | etot = -18.1392734791923 +744000 ekin = 2.02442646092311 | erot = 2.35044838626024 | epot = -22.8186526150799 | etot = -18.4437777678966 +745000 ekin = 1.65344231988822 | erot = 1.87919095141018 | epot = -22.7624827109091 | etot = -19.2298494396107 +746000 ekin = 2.1034668185472 | erot = 2.03078530569663 | epot = -22.743454277698 | etot = -18.6092021534542 +747000 ekin = 3.06690414848489 | erot = 1.6754029786949 | epot = -22.7625979159322 | etot = -18.0202907887524 +748000 ekin = 3.06965414483401 | erot = 1.86014593098643 | epot = -22.8118567150739 | etot = -17.8820566392535 +749000 ekin = 2.53718696167217 | erot = 2.02710579059033 | epot = -22.8431046011969 | etot = -18.2788118489344 +750000 ekin = 2.75657354808099 | erot = 2.34953156046291 | epot = -22.9548205390759 | etot = -17.848715430532 +751000 ekin = 2.52290020835147 | erot = 2.34873763599977 | epot = -23.0238691402084 | etot = -18.1522312958572 +752000 ekin = 2.47222247869325 | erot = 1.68679846444683 | epot = -22.9958559112491 | etot = -18.8368349681091 +753000 ekin = 2.48263277172423 | erot = 1.54669382815742 | epot = -23.0858212396418 | etot = -19.0564946397602 +754000 ekin = 2.54806257410878 | erot = 2.26636466676163 | epot = -23.1896472696842 | etot = -18.3752200288138 +755000 ekin = 1.53168409517921 | erot = 2.22665478278013 | epot = -23.2059118234918 | etot = -19.4475729455324 +756000 ekin = 2.10751715527953 | erot = 2.40525774326678 | epot = -23.114150245375 | etot = -18.6013753468287 +757000 ekin = 2.93395895491028 | erot = 2.05821177584909 | epot = -23.0783355599275 | etot = -18.0861648291682 +758000 ekin = 2.38307945406232 | erot = 2.50598165375058 | epot = -22.9691152621287 | etot = -18.0800541543158 +759000 ekin = 2.60292884338835 | erot = 2.36916677072548 | epot = -22.7987274767845 | etot = -17.8266318626707 +760000 ekin = 3.2284318196987 | erot = 2.73822716520638 | epot = -22.6756147646272 | etot = -16.7089557797221 +761000 ekin = 3.41868727786494 | erot = 1.68975765213408 | epot = -22.5638952547581 | etot = -17.4554503247591 +762000 ekin = 3.43033946346107 | erot = 2.5283975140253 | epot = -22.3549032489322 | etot = -16.3961662714458 +763000 ekin = 2.65773094814485 | erot = 1.83975133975562 | epot = -22.234833339183 | etot = -17.7373510512825 +764000 ekin = 2.3815484472129 | erot = 2.70684992442147 | epot = -22.0890752688231 | etot = -17.0006768971887 +765000 ekin = 2.23212803588897 | erot = 1.94868597739427 | epot = -21.9918715237933 | etot = -17.81105751051 +766000 ekin = 2.49097891886066 | erot = 1.96764603993156 | epot = -21.8443436680801 | etot = -17.3857187092879 +767000 ekin = 2.3457921497675 | erot = 2.64636009163513 | epot = -21.7634962034012 | etot = -16.7713439619986 +768000 ekin = 1.87671147825106 | erot = 2.05549869178485 | epot = -21.7324638416528 | etot = -17.8002536716169 +769000 ekin = 3.05058687860239 | erot = 2.66104171022372 | epot = -21.66792195987 | etot = -15.9562933710439 +770000 ekin = 2.44115683640633 | erot = 1.97554932479751 | epot = -21.6448820664751 | etot = -17.2281759052712 +771000 ekin = 2.23687464004429 | erot = 2.55040970708789 | epot = -21.5811924169692 | etot = -16.793908069837 +772000 ekin = 2.76529680592008 | erot = 1.97873499811185 | epot = -21.6543448952384 | etot = -16.9103130912064 +773000 ekin = 2.14632888240094 | erot = 2.41330587525514 | epot = -21.7728828090228 | etot = -17.2132480513667 +774000 ekin = 2.19848545803079 | erot = 1.9765131024719 | epot = -21.8398858604883 | etot = -17.6648872999856 +775000 ekin = 2.52300137989083 | erot = 2.80935365273515 | epot = -22.0219985274259 | etot = -16.6896434947999 +776000 ekin = 3.15842485269274 | erot = 2.47066157093645 | epot = -22.183029096161 | etot = -16.5539426725319 +777000 ekin = 1.91784338934576 | erot = 1.76045300517081 | epot = -22.2259652888115 | etot = -18.547668894295 +778000 ekin = 2.93738066043324 | erot = 2.29457842490289 | epot = -22.2339481852394 | etot = -17.0019890999032 +779000 ekin = 3.09847206114319 | erot = 2.0455771700605 | epot = -22.240438366259 | etot = -17.0963891350553 +780000 ekin = 2.86127568397807 | erot = 3.12055135138658 | epot = -22.1865692766137 | etot = -16.204742241249 +781000 ekin = 2.36069914420785 | erot = 3.53186431088487 | epot = -22.1210563364352 | etot = -16.2284928813425 +782000 ekin = 2.31592690319261 | erot = 2.85730598644035 | epot = -22.0302855151548 | etot = -16.8570526255218 +783000 ekin = 1.86647729944746 | erot = 3.03450246093099 | epot = -21.886014367949 | etot = -16.9850346075705 +784000 ekin = 2.04055627573201 | erot = 2.26047908607293 | epot = -21.7534271639393 | etot = -17.4523918021343 +785000 ekin = 2.02248469828703 | erot = 2.13950421850547 | epot = -21.6318967501918 | etot = -17.4699078333993 +786000 ekin = 2.34211746551602 | erot = 2.34838133643265 | epot = -21.5890308210084 | etot = -16.8985320190598 +787000 ekin = 2.74971447554938 | erot = 2.24123553296042 | epot = -21.5192132515563 | etot = -16.5282632430465 +788000 ekin = 2.14142056672039 | erot = 2.27008574684965 | epot = -21.4982362621714 | etot = -17.0867299486013 +789000 ekin = 1.98580913341303 | erot = 2.00702444041791 | epot = -21.5235331659838 | etot = -17.5306995921529 +790000 ekin = 1.68578263083924 | erot = 1.43485602862151 | epot = -21.6440081593601 | etot = -18.5233694998993 +791000 ekin = 2.13583938840528 | erot = 2.5373009545894 | epot = -21.7916440698418 | etot = -17.1185037268471 +792000 ekin = 1.71937483898028 | erot = 2.19563804216011 | epot = -21.8794946709408 | etot = -17.9644817898004 +793000 ekin = 3.15868943755338 | erot = 1.94575875708421 | epot = -22.0398145404617 | etot = -16.9353663458242 +794000 ekin = 2.45478602538954 | erot = 3.00825554959563 | epot = -22.0843165283013 | etot = -16.6212749533161 +795000 ekin = 2.87760320917193 | erot = 3.06920266633565 | epot = -22.1595628991904 | etot = -16.2127570236829 +796000 ekin = 2.29816690595058 | erot = 1.61510864654315 | epot = -22.1869705548184 | etot = -18.2736950023247 +797000 ekin = 2.1901525606721 | erot = 3.65734446008353 | epot = -22.1432608090644 | etot = -16.2957637883088 +798000 ekin = 2.12018787925578 | erot = 2.92822258455555 | epot = -22.1311312789224 | etot = -17.0827208151111 +799000 ekin = 2.49416140154829 | erot = 2.73328283280216 | epot = -22.0825726051882 | etot = -16.8551283708378 +800000 ekin = 2.18932007838552 | erot = 2.97640731559393 | epot = -21.979362152191 | etot = -16.8136347582115 +801000 ekin = 2.58827112124838 | erot = 2.7440442483726 | epot = -21.9108490336924 | etot = -16.5785336640714 +802000 ekin = 3.07870342348167 | erot = 2.87961505564287 | epot = -21.822560433681 | etot = -15.8642419545565 +803000 ekin = 2.2398624368064 | erot = 2.50525058807596 | epot = -21.72759408181 | etot = -16.9824810569277 +804000 ekin = 2.91885860068426 | erot = 1.57889040451428 | epot = -21.6896376725624 | etot = -17.1918886673638 +805000 ekin = 2.68277363980193 | erot = 3.05527868915738 | epot = -21.6710764398127 | etot = -15.9330241108534 +806000 ekin = 2.77769607049014 | erot = 2.1888727690908 | epot = -21.6314833902337 | etot = -16.6649145506527 +807000 ekin = 2.12673239079668 | erot = 2.86003407600806 | epot = -21.7295924017744 | etot = -16.7428259349697 +808000 ekin = 1.89599614774678 | erot = 2.29237053227662 | epot = -21.7511361510417 | etot = -17.5627694710183 +809000 ekin = 1.96405066221971 | erot = 1.92110393348368 | epot = -21.7075506883706 | etot = -17.8223960926672 +810000 ekin = 2.01518137594275 | erot = 2.60119247286596 | epot = -21.6788385874729 | etot = -17.0624647386642 +811000 ekin = 2.31084800889289 | erot = 1.75270367309064 | epot = -21.6837819033719 | etot = -17.6202302213883 +812000 ekin = 2.5770103100209 | erot = 2.34932304073588 | epot = -21.7246716033188 | etot = -16.798338252562 +813000 ekin = 2.87706904926076 | erot = 2.35686610624154 | epot = -21.8375922236049 | etot = -16.6036570681026 +814000 ekin = 2.89908405023866 | erot = 2.31423299883226 | epot = -21.8379261473901 | etot = -16.6246090983192 +815000 ekin = 2.54050064212256 | erot = 2.82732568868829 | epot = -21.6068952707049 | etot = -16.2390689398941 +816000 ekin = 2.17040404256387 | erot = 2.53711088209172 | epot = -21.5560322071983 | etot = -16.8485172825427 +817000 ekin = 1.7842696071831 | erot = 2.67810959410576 | epot = -21.8738878035325 | etot = -17.4115086022437 +818000 ekin = 2.29659398017838 | erot = 2.63718862373664 | epot = -22.164277271391 | etot = -17.230494667476 +819000 ekin = 2.15801167884062 | erot = 2.62095572928877 | epot = -22.1816109590116 | etot = -17.4026435508822 +820000 ekin = 1.94384548213955 | erot = 2.28597987799275 | epot = -22.0986187375022 | etot = -17.8687933773699 +821000 ekin = 2.10513194007576 | erot = 2.38698175569219 | epot = -22.1146754444785 | etot = -17.6225617487105 +822000 ekin = 2.24819716786441 | erot = 2.15258805680875 | epot = -22.0539472940486 | etot = -17.6531620693754 +823000 ekin = 2.26584952085583 | erot = 2.60619852526611 | epot = -22.0924201800579 | etot = -17.220372133936 +824000 ekin = 1.65187935478514 | erot = 1.48703119037228 | epot = -22.1682955997986 | etot = -19.0293850546412 +825000 ekin = 1.60213094818648 | erot = 1.98592524368393 | epot = -22.1687104063708 | etot = -18.5806542145004 +826000 ekin = 1.97430720107255 | erot = 2.19175014677159 | epot = -22.1061881978655 | etot = -17.9401308500213 +827000 ekin = 2.1793755983405 | erot = 2.44975419075935 | epot = -21.9704586607304 | etot = -17.3413288716305 +828000 ekin = 1.90399088418588 | erot = 2.72532994798816 | epot = -21.9585923270583 | etot = -17.3292714948842 +829000 ekin = 2.06478103068884 | erot = 2.9658303540259 | epot = -21.9849402038682 | etot = -16.9543288191534 +830000 ekin = 1.98920675238979 | erot = 2.15331250444996 | epot = -22.0339146439702 | etot = -17.8913953871305 +831000 ekin = 2.33567462674689 | erot = 2.36888807413497 | epot = -22.1271573756461 | etot = -17.4225946747643 +832000 ekin = 2.0119470999192 | erot = 1.94769143293625 | epot = -22.2038482709588 | etot = -18.2442097381034 +833000 ekin = 2.26025933495881 | erot = 2.16012558191462 | epot = -22.2882501045414 | etot = -17.867865187668 +834000 ekin = 2.11529426445865 | erot = 1.52405523315358 | epot = -22.3075608649826 | etot = -18.6682113673703 +835000 ekin = 2.8992075090551 | erot = 2.73801081751029 | epot = -22.3942491248321 | etot = -16.7570307982667 +836000 ekin = 3.33069528982658 | erot = 2.4277126780786 | epot = -22.4321737300744 | etot = -16.6737657621692 +837000 ekin = 2.74831774333782 | erot = 2.31991750378628 | epot = -22.4290234552872 | etot = -17.3607882081631 +838000 ekin = 3.13714871682188 | erot = 3.21601751721777 | epot = -22.4642383906451 | etot = -16.1110721566054 +839000 ekin = 2.73358272751807 | erot = 2.60144488190506 | epot = -22.4062682687368 | etot = -17.0712406593137 +840000 ekin = 2.96121930874637 | erot = 1.42725942278118 | epot = -22.3293755621294 | etot = -17.9408968306018 +841000 ekin = 2.95134811170866 | erot = 2.67666861874608 | epot = -22.2936348151224 | etot = -16.6656180846677 +842000 ekin = 2.15783928636401 | erot = 2.30287195796693 | epot = -22.2978011147172 | etot = -17.8370898703863 +843000 ekin = 2.84565152669617 | erot = 2.0510801477514 | epot = -22.3162908719779 | etot = -17.4195591975303 +844000 ekin = 2.99645803669157 | erot = 1.50433298006521 | epot = -22.3768320579304 | etot = -17.8760410411736 +845000 ekin = 3.20248025697125 | erot = 2.27246140825564 | epot = -22.3985708422076 | etot = -16.9236291769807 +846000 ekin = 3.35773945734322 | erot = 2.54074745551552 | epot = -22.4144833015876 | etot = -16.5159963887289 +847000 ekin = 2.17779203733109 | erot = 2.73817581188461 | epot = -22.3524825149514 | etot = -17.4365146657357 +848000 ekin = 2.51627348417144 | erot = 2.81170686694717 | epot = -22.2066307862469 | etot = -16.8786504351283 +849000 ekin = 1.99679455190557 | erot = 2.56855846773092 | epot = -22.0763062134929 | etot = -17.5109531938564 +850000 ekin = 2.05799123916876 | erot = 1.80888056240785 | epot = -22.0665032506706 | etot = -18.1996314490939 +851000 ekin = 2.0888979376792 | erot = 1.86172181790289 | epot = -22.0629711763889 | etot = -18.1123514208068 +852000 ekin = 1.68990805178902 | erot = 1.42763535981882 | epot = -22.002100112701 | etot = -18.8845567010931 +853000 ekin = 1.99310886654811 | erot = 3.05226969048292 | epot = -22.0306903552278 | etot = -16.9853117981968 +854000 ekin = 2.98378700534986 | erot = 2.2310274524054 | epot = -22.1115820238811 | etot = -16.8967675661258 +855000 ekin = 2.17087415585277 | erot = 2.8378147226879 | epot = -22.1115106395971 | etot = -17.1028217610564 +856000 ekin = 2.42228475387308 | erot = 1.53328604594478 | epot = -22.0841888628209 | etot = -18.128618063003 +857000 ekin = 2.50431566526894 | erot = 2.80498769176516 | epot = -21.9881235267534 | etot = -16.6788201697193 +858000 ekin = 2.17333686672378 | erot = 2.8259111550717 | epot = -21.9093201368614 | etot = -16.9100721150659 +859000 ekin = 2.29930070497243 | erot = 2.32417368939061 | epot = -21.8849849636104 | etot = -17.2615105692473 +860000 ekin = 1.99153024057672 | erot = 1.94674638600151 | epot = -21.8998709373217 | etot = -17.9615943107434 +861000 ekin = 2.69177523559624 | erot = 2.23997750036373 | epot = -21.8915522194994 | etot = -16.9597994835394 +862000 ekin = 2.86117050047984 | erot = 2.41530060322761 | epot = -21.876687883023 | etot = -16.6002167793156 +863000 ekin = 2.59841547044276 | erot = 3.3501705008543 | epot = -21.8162649771437 | etot = -15.8676790058467 +864000 ekin = 2.92496272611018 | erot = 2.30350236144453 | epot = -21.7820358973268 | etot = -16.5535708097721 +865000 ekin = 1.94718216128952 | erot = 2.16572180916633 | epot = -21.7000823492195 | etot = -17.5871783787636 +866000 ekin = 1.99006127871689 | erot = 1.65011901234952 | epot = -21.6190182409268 | etot = -17.9788379498604 +867000 ekin = 1.76250718110787 | erot = 3.37958608370307 | epot = -21.5401486584561 | etot = -16.3980553936452 +868000 ekin = 1.845623450314 | erot = 2.78812196028616 | epot = -21.5771917352235 | etot = -16.9434463246234 +869000 ekin = 2.39300849969205 | erot = 2.38301618173176 | epot = -21.6710790825578 | etot = -16.895054401134 +870000 ekin = 1.91899243212541 | erot = 3.22222440717393 | epot = -21.6734733803871 | etot = -16.5322565410878 +871000 ekin = 3.10255827845531 | erot = 2.95454268850896 | epot = -21.5913249106744 | etot = -15.5342239437101 +872000 ekin = 2.94582883077842 | erot = 1.38261935263093 | epot = -21.4597055547833 | etot = -17.1312573713739 +873000 ekin = 2.72830997927423 | erot = 2.23223699637274 | epot = -21.3657566950046 | etot = -16.4052097193577 +874000 ekin = 2.41464704842015 | erot = 2.10351476791496 | epot = -21.2635161734954 | etot = -16.7453543571603 +875000 ekin = 2.99468455803482 | erot = 2.72761242382524 | epot = -21.2488881289381 | etot = -15.526591147078 +876000 ekin = 2.13382009818493 | erot = 2.23152059294678 | epot = -21.2388603913311 | etot = -16.8735197001994 +877000 ekin = 1.839391763993 | erot = 1.607279977226 | epot = -21.2015948102408 | etot = -17.7549230690218 +878000 ekin = 2.01267175782178 | erot = 2.73109796378376 | epot = -21.2125253160263 | etot = -16.4687555944208 +879000 ekin = 1.42911941081343 | erot = 2.17371661448622 | epot = -21.1345316334464 | etot = -17.5316956081468 +880000 ekin = 2.10605339224633 | erot = 2.5884751778913 | epot = -21.0787246891645 | etot = -16.3841961190269 +881000 ekin = 1.54924791070118 | erot = 2.0068513915418 | epot = -21.1356465207066 | etot = -17.5795472184637 +882000 ekin = 2.199643157135 | erot = 2.65509097106007 | epot = -21.2389026935677 | etot = -16.3841685653726 +883000 ekin = 2.20850404171077 | erot = 2.22833605977577 | epot = -21.3067394383395 | etot = -16.869899336853 +884000 ekin = 2.76978562647275 | erot = 2.10395845939756 | epot = -21.3429618615585 | etot = -16.4692177756882 +885000 ekin = 1.93339807672781 | erot = 1.77156241344967 | epot = -21.3858074096933 | etot = -17.6808469195158 +886000 ekin = 2.00408769971894 | erot = 3.10736267931439 | epot = -21.3935346347812 | etot = -16.2820842557479 +887000 ekin = 1.96987943750801 | erot = 2.82035886899744 | epot = -21.3967073105593 | etot = -16.6064690040538 +888000 ekin = 1.91464371566411 | erot = 2.33371232948867 | epot = -21.4767119016419 | etot = -17.2283558564891 +889000 ekin = 1.88227414130201 | erot = 2.45915914930408 | epot = -21.5790392436829 | etot = -17.2376059530768 +890000 ekin = 1.84515176532447 | erot = 2.24992378831499 | epot = -21.6747594004542 | etot = -17.5796838468148 +891000 ekin = 2.6016566869706 | erot = 2.34500453305753 | epot = -21.8016735536793 | etot = -16.8550123336512 +892000 ekin = 2.71287751886859 | erot = 2.69544224573131 | epot = -21.9063749565585 | etot = -16.4980551919586 +893000 ekin = 2.17862714611329 | erot = 2.98452123742221 | epot = -21.9155556335137 | etot = -16.7524072499782 +894000 ekin = 2.52079948361477 | erot = 2.46355933674925 | epot = -21.915110079455 | etot = -16.930751259091 +895000 ekin = 2.53566097944338 | erot = 2.4513045444294 | epot = -21.947786087834 | etot = -16.9608205639612 +896000 ekin = 1.84455393639213 | erot = 2.77499090684945 | epot = -21.9167554809878 | etot = -17.2972106377463 +897000 ekin = 2.38519326880694 | erot = 2.019802873173 | epot = -21.8644918203993 | etot = -17.4594956784193 +898000 ekin = 2.14354914407572 | erot = 1.89196669459414 | epot = -21.7953104274974 | etot = -17.7597945888276 +899000 ekin = 2.65485657727374 | erot = 2.3237456003819 | epot = -21.6964754705568 | etot = -16.7178732929012 +900000 ekin = 2.1437154528087 | erot = 2.28119066740275 | epot = -21.6934954112434 | etot = -17.2685892910319 +901000 ekin = 1.93965814946881 | erot = 1.81495571440908 | epot = -21.7369092433376 | etot = -17.9822953794597 +902000 ekin = 2.60993957981555 | erot = 2.50321386623391 | epot = -21.6842517568354 | etot = -16.571098310786 +903000 ekin = 1.87484955546757 | erot = 2.17008893987962 | epot = -21.6383913984978 | etot = -17.5934529031506 +904000 ekin = 1.87454064845764 | erot = 2.32484081519398 | epot = -21.5866637125315 | etot = -17.3872822488799 +905000 ekin = 2.31407473814844 | erot = 2.15094868542391 | epot = -21.5154415841816 | etot = -17.0504181606093 +906000 ekin = 2.49583383758853 | erot = 2.25091096848461 | epot = -21.5170853902294 | etot = -16.7703405841563 +907000 ekin = 4.19798796104344 | erot = 2.5030532322807 | epot = -21.5976736513859 | etot = -14.8966324580618 +908000 ekin = 3.26730891548756 | erot = 2.11222217905481 | epot = -21.7526644402476 | etot = -16.3731333457052 +909000 ekin = 2.64106561110374 | erot = 1.92197432194202 | epot = -21.8748043207924 | etot = -17.3117643877467 +910000 ekin = 2.61805562731904 | erot = 2.90737422678703 | epot = -21.9709470207745 | etot = -16.4455171666685 +911000 ekin = 2.62012718860141 | erot = 4.35318528241844 | epot = -22.0282478750366 | etot = -15.0549354040167 +912000 ekin = 3.07628909273118 | erot = 3.69371809788395 | epot = -22.0511180009901 | etot = -15.281110810375 +913000 ekin = 2.82956898268831 | erot = 2.17078429141201 | epot = -22.0149543706266 | etot = -17.0146010965263 +914000 ekin = 2.16386655780066 | erot = 1.22303673036133 | epot = -21.9243495493208 | etot = -18.5374462611589 +915000 ekin = 1.59447095066509 | erot = 2.95966391292002 | epot = -21.8264580452026 | etot = -17.2723231816175 +916000 ekin = 2.58365539107523 | erot = 3.75147270955029 | epot = -21.8922962938608 | etot = -15.5571681932352 +917000 ekin = 3.01643029206973 | erot = 2.88035639021004 | epot = -21.9150526568514 | etot = -16.0182659745717 +918000 ekin = 2.89929776900147 | erot = 2.64137394041291 | epot = -21.9078998623094 | etot = -16.367228152895 +919000 ekin = 3.20476671865012 | erot = 2.76036957969153 | epot = -21.8878055443404 | etot = -15.9226692459988 +920000 ekin = 2.28949350558683 | erot = 2.38558870046816 | epot = -21.8659406759967 | etot = -17.1908584699418 +921000 ekin = 2.39158312157105 | erot = 2.44959700788167 | epot = -21.8638974869225 | etot = -17.0227173574697 +922000 ekin = 2.30678787768012 | erot = 2.42145678067298 | epot = -21.8218369909645 | etot = -17.0935923326114 +923000 ekin = 2.49697778842282 | erot = 2.66565493744118 | epot = -21.8078634464733 | etot = -16.6452307206093 +924000 ekin = 1.55676047489501 | erot = 2.97115254541007 | epot = -21.7829722234117 | etot = -17.2550592031067 +925000 ekin = 1.86603413909288 | erot = 1.96274861601779 | epot = -21.7288604040749 | etot = -17.9000776489642 +926000 ekin = 1.36993364395821 | erot = 2.11749584641399 | epot = -21.7083442855147 | etot = -18.2209147951426 +927000 ekin = 2.55718977538496 | erot = 2.08109095048881 | epot = -21.7242353526192 | etot = -17.0859546267455 +928000 ekin = 2.0974272910786 | erot = 2.73922911267236 | epot = -21.7673808868819 | etot = -16.9307244831309 +929000 ekin = 1.85550591174834 | erot = 1.84990976935039 | epot = -21.8639426090857 | etot = -18.158526927987 +930000 ekin = 1.99594723517184 | erot = 2.09151231016387 | epot = -21.8461015073053 | etot = -17.7586419619696 +931000 ekin = 2.45331651079283 | erot = 1.86703658018613 | epot = -21.7382799817762 | etot = -17.4179268907972 +932000 ekin = 2.76909250526759 | erot = 2.34990175754269 | epot = -21.7639792890094 | etot = -16.6449850261991 +933000 ekin = 3.04747366335481 | erot = 2.52740756503515 | epot = -21.6783727845496 | etot = -16.1034915561597 +934000 ekin = 2.93463275640818 | erot = 2.48893095891026 | epot = -21.5784996926914 | etot = -16.1549359773729 +935000 ekin = 2.77799347567549 | erot = 2.1392935841225 | epot = -21.5334239467005 | etot = -16.6161368869025 +936000 ekin = 2.96529953690398 | erot = 2.07095365726714 | epot = -21.5249249864244 | etot = -16.4886717922533 +937000 ekin = 3.0485053770175 | erot = 2.32432162998051 | epot = -21.4386642161072 | etot = -16.0658372091092 +938000 ekin = 2.9926262850536 | erot = 2.35224559307843 | epot = -21.3457080466208 | etot = -16.0008361684887 +939000 ekin = 2.61238181353703 | erot = 2.26780356837292 | epot = -21.3079422537804 | etot = -16.4277568718705 +940000 ekin = 2.65930112044942 | erot = 2.75497479722395 | epot = -21.2170493356504 | etot = -15.802773417977 +941000 ekin = 2.27574261339217 | erot = 2.61419196501686 | epot = -21.1297657597673 | etot = -16.2398311813583 +942000 ekin = 1.89172011891055 | erot = 2.82029488513784 | epot = -21.0410099256114 | etot = -16.328994921563 +943000 ekin = 2.47643464476757 | erot = 2.34737109151876 | epot = -21.046668772798 | etot = -16.2228630365117 +944000 ekin = 2.13883995897326 | erot = 1.92577316206138 | epot = -21.0114219746514 | etot = -16.9468088536167 +945000 ekin = 2.57768697869113 | erot = 2.21470136124069 | epot = -21.0634624131725 | etot = -16.2710740732407 +946000 ekin = 2.36420709243625 | erot = 2.89647330776424 | epot = -21.088814693033 | etot = -15.8281342928325 +947000 ekin = 2.07104171538467 | erot = 1.86575631327232 | epot = -21.1004860950452 | etot = -17.1636880663882 +948000 ekin = 1.85532958802997 | erot = 1.36952834086551 | epot = -21.1364231315616 | etot = -17.9115652026661 +949000 ekin = 1.76206591178366 | erot = 2.31737328558629 | epot = -21.1463744779337 | etot = -17.0669352805638 +950000 ekin = 1.72021033353108 | erot = 2.24191394295309 | epot = -21.1376324866856 | etot = -17.1755082102014 +951000 ekin = 1.96140007830504 | erot = 2.32248863487758 | epot = -21.1955927656813 | etot = -16.9117040524987 +952000 ekin = 2.93256201500608 | erot = 2.74550490827503 | epot = -21.234781024541 | etot = -15.5567141012599 +953000 ekin = 2.95031285986317 | erot = 2.39822873263993 | epot = -21.252609183133 | etot = -15.9040675906299 +954000 ekin = 3.09579074538114 | erot = 1.98159252445734 | epot = -21.1641538136742 | etot = -16.0867705438357 +955000 ekin = 3.59360323486038 | erot = 2.06789679071821 | epot = -21.0522880782498 | etot = -15.3907880526712 +956000 ekin = 2.97416074498497 | erot = 3.66953591785751 | epot = -20.9097603766373 | etot = -14.2660637137948 +957000 ekin = 3.03140562067951 | erot = 2.66078083760708 | epot = -20.741905867784 | etot = -15.0497194094974 +958000 ekin = 2.68913434704072 | erot = 2.94057112873834 | epot = -20.5488384129041 | etot = -14.9191329371251 +959000 ekin = 1.93264217407773 | erot = 2.45198406257092 | epot = -20.468781161493 | etot = -16.0841549248444 +960000 ekin = 1.49632279167952 | erot = 3.13346348599987 | epot = -20.4844974178568 | etot = -15.8547111401774 +961000 ekin = 1.96353429663481 | erot = 2.07553358516994 | epot = -20.4805590123497 | etot = -16.441491130545 +962000 ekin = 2.02830196392007 | erot = 1.88908496389356 | epot = -20.5374211599971 | etot = -16.6200342321835 +963000 ekin = 1.80829526034561 | erot = 2.46258345726267 | epot = -20.5841835730967 | etot = -16.3133048554884 +964000 ekin = 2.79449124937198 | erot = 2.42527551362846 | epot = -20.623880544448 | etot = -15.4041137814476 +965000 ekin = 2.53493670506137 | erot = 2.27804362684503 | epot = -20.6549300812151 | etot = -15.8419497493087 +966000 ekin = 2.0920817650402 | erot = 2.27478990703181 | epot = -20.704473904241 | etot = -16.337602232169 +967000 ekin = 1.55562260797661 | erot = 3.55543363172458 | epot = -20.739375276301 | etot = -15.6283190365998 +968000 ekin = 1.93439891222236 | erot = 2.37295903815892 | epot = -20.7189229543385 | etot = -16.4115650039572 +969000 ekin = 2.16199728898303 | erot = 2.4601205252494 | epot = -20.6747113173023 | etot = -16.0525935030699 +970000 ekin = 1.84926216722517 | erot = 2.96951777569267 | epot = -20.6011599981509 | etot = -15.7823800552331 +971000 ekin = 1.93656411083027 | erot = 3.08724923997924 | epot = -20.5835250734812 | etot = -15.5597117226717 +972000 ekin = 1.90452783927713 | erot = 2.5823076678316 | epot = -20.5782905980209 | etot = -16.0914550909122 +973000 ekin = 2.1922712122506 | erot = 2.92686386394502 | epot = -20.5868173702649 | etot = -15.4676822940693 +974000 ekin = 2.53094641465528 | erot = 2.69271305556795 | epot = -20.5382547781502 | etot = -15.314595307927 +975000 ekin = 3.41187201669925 | erot = 2.32917219553093 | epot = -20.5109803919917 | etot = -14.7699361797616 +976000 ekin = 2.88156114272554 | erot = 3.10474521611246 | epot = -20.5158119249461 | etot = -14.5295055661081 +977000 ekin = 2.73962881168093 | erot = 2.50884169958543 | epot = -20.4964590297999 | etot = -15.2479885185336 +978000 ekin = 1.79682802545478 | erot = 2.06924041504343 | epot = -20.4730821934977 | etot = -16.6070137529995 +979000 ekin = 1.86521389998383 | erot = 2.22151626929011 | epot = -20.4069392895634 | etot = -16.3202091202894 +980000 ekin = 1.92383169177414 | erot = 1.56425965548877 | epot = -20.3533353734708 | etot = -16.8652440262079 +981000 ekin = 1.55110199282939 | erot = 2.05381225133935 | epot = -20.3970890782076 | etot = -16.7921748340389 +982000 ekin = 1.85559395816058 | erot = 1.96991369841493 | epot = -20.499354149896 | etot = -16.6738464933205 +983000 ekin = 2.75061857015333 | erot = 1.7944840218308 | epot = -20.5241519929378 | etot = -15.9790494009537 +984000 ekin = 3.65069712553537 | erot = 2.64237329124733 | epot = -20.6374699142712 | etot = -14.3443994974885 +985000 ekin = 2.9563732193106 | erot = 2.18846412126773 | epot = -20.8122975273334 | etot = -15.6674601867551 +986000 ekin = 2.87072902054599 | erot = 2.18810434250119 | epot = -20.9390290724605 | etot = -15.8801957094134 +987000 ekin = 3.37463328642758 | erot = 2.5371366667467 | epot = -21.0098323012658 | etot = -15.0980623480916 +988000 ekin = 3.45107854450338 | erot = 3.23625536313169 | epot = -21.0554260480417 | etot = -14.3680921404067 +989000 ekin = 2.83591404363756 | erot = 2.20564156324817 | epot = -21.19499265416 | etot = -16.1534370472743 +990000 ekin = 2.79864389348437 | erot = 1.83178426663539 | epot = -21.1880268304373 | etot = -16.5575986703175 +991000 ekin = 3.14781925181036 | erot = 3.2078247180891 | epot = -21.1115234865128 | etot = -14.7558795166133 +992000 ekin = 3.30033725309946 | erot = 2.62749912694387 | epot = -21.0030296251662 | etot = -15.0751932451229 +993000 ekin = 3.07374297249949 | erot = 2.22697230616356 | epot = -20.9385586572609 | etot = -15.6378433785979 +994000 ekin = 3.21461776403449 | erot = 2.80599707993708 | epot = -20.8790524582442 | etot = -14.8584376142727 +995000 ekin = 3.25071478747345 | erot = 1.73415439498321 | epot = -20.8037804714002 | etot = -15.8189112889436 +996000 ekin = 3.07999632962569 | erot = 3.18107550500824 | epot = -20.7805295335828 | etot = -14.5194576989488 +997000 ekin = 2.97118118001025 | erot = 3.14046656474894 | epot = -20.7334885248756 | etot = -14.6218407801164 +998000 ekin = 3.09169861594907 | erot = 1.99060706981745 | epot = -20.6553134096535 | etot = -15.573007723887 +999000 ekin = 2.07498130576584 | erot = 2.75045972766921 | epot = -20.616091526295 | etot = -15.79065049286 +1000000 ekin = 2.07851119592057 | erot = 2.11869313853035 | epot = -20.4539417072875 | etot = -16.2567373728366 + 1000000 0.092378275 -1.3359709 0.057599499 -1.1484644 2.8477973e-05 +Loop time of 38.201 on 1 procs for 1000000 steps with 16 atoms + +Performance: 22617.237 tau/day, 26177.358 timesteps/s +98.6% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 27.344 | 27.344 | 27.344 | 0.0 | 71.58 +Bond | 0.88043 | 0.88043 | 0.88043 | 0.0 | 2.30 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.2073 | 0.2073 | 0.2073 | 0.0 | 0.54 +Output | 7e-06 | 7e-06 | 7e-06 | 0.0 | 0.00 +Modify | 9.4379 | 9.4379 | 9.4379 | 0.0 | 24.71 +Other | | 0.331 | | | 0.87 + +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: 88 ave 88 max 88 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 88 +Ave neighs/atom = 5.5 +Ave special neighs/atom = 3.75 +Neighbor list builds = 0 +Dangerous builds = 0 + +#write_restart config.${number}.* +Total wall time: 0:00:38 diff --git a/examples/USER/cgdna/examples/oxDNA/duplex2/log.18Jun19.duplex2.g++.4 b/examples/USER/cgdna/examples/oxDNA/duplex2/log.18Jun19.duplex2.g++.4 new file mode 100644 index 0000000000..3010570379 --- /dev/null +++ b/examples/USER/cgdna/examples/oxDNA/duplex2/log.18Jun19.duplex2.g++.4 @@ -0,0 +1,1167 @@ +LAMMPS (18 Jun 2019) +variable number equal 2 +variable ofreq equal 1000 +variable efreq equal 1000 +variable T equal 0.1 + +units lj + +dimension 3 + +newton off + +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 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 + special bonds CPU = 0.000189 secs + read_data CPU = 0.003505 secs + +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 seqav ${T} 1.3448 2.6568 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/stk seqav 0.1 1.3448 2.6568 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 seqav 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 seqav 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 seqav 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/dot +fix 1 all nve/dotc/langevin ${T} ${T} 0.03 457145 angmom 10 +fix 1 all nve/dotc/langevin 0.1 ${T} 0.03 457145 angmom 10 +fix 1 all nve/dotc/langevin 0.1 0.1 0.03 457145 angmom 10 +#fix 1 all nve/asphere +#fix 2 all langevin ${T} ${T} 0.03 457145 angmom 10 + +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 = ${etot}" screen yes +fix 5 all print 1000 "$(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_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 + attributes: half, newton off + pair build: half/bin/newtoff + stencil: half/bin/3d/newtoff + bin: standard + (2) pair oxdna/stk, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (3) pair oxdna/hbond, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (4) pair oxdna/xstk, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (5) pair oxdna/coaxstk, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 7.466 | 7.648 | 7.83 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0 -1.5402493 0.0070469125 -1.5332024 6.0760034e-06 +1000 ekin = 1.34565986428024 | erot = 2.31051421234078 | epot = -24.5061991591502 | etot = -20.8500250825292 +2000 ekin = 2.15911766687235 | erot = 2.16031365874706 | epot = -24.4723177103698 | etot = -20.1528863847504 +3000 ekin = 3.26561948796015 | erot = 2.75651822936605 | epot = -24.412573068346 | etot = -18.3904353510198 +4000 ekin = 1.92438809241066 | erot = 2.12016940074985 | epot = -24.3496233970111 | etot = -20.3050659038505 +5000 ekin = 1.35986357015476 | erot = 1.99413493074226 | epot = -24.2789445616949 | etot = -20.9249460607979 +6000 ekin = 2.19432475124593 | erot = 1.74281260409078 | epot = -24.2128064295788 | etot = -20.2756690742421 +7000 ekin = 2.65619274477635 | erot = 1.74094257048458 | epot = -24.1673462333493 | etot = -19.7702109180883 +8000 ekin = 2.51333548501169 | erot = 2.34649854571052 | epot = -24.0812769481836 | etot = -19.2214429174614 +9000 ekin = 2.24506493169711 | erot = 2.0652555461504 | epot = -23.9906736063989 | etot = -19.6803531285514 +10000 ekin = 2.36632635249862 | erot = 1.79592471761529 | epot = -23.9002627850602 | etot = -19.7380117149463 +11000 ekin = 2.03296432220126 | erot = 1.687070009478 | epot = -23.8527188138995 | etot = -20.1326844822202 +12000 ekin = 2.65352743446956 | erot = 2.50226345616878 | epot = -23.8480805937578 | etot = -18.6922897031194 +13000 ekin = 1.89067421214403 | erot = 2.35043092595414 | epot = -23.7714712440931 | etot = -19.5303661059949 +14000 ekin = 1.90680463918722 | erot = 2.127459870274 | epot = -23.7545354032947 | etot = -19.7202708938335 +15000 ekin = 2.40428667481004 | erot = 2.06172433796653 | epot = -23.6726347642127 | etot = -19.2066237514361 +16000 ekin = 2.7510166356243 | erot = 1.18896277635345 | epot = -23.5745121257654 | etot = -19.6345327137876 +17000 ekin = 2.44090826892662 | erot = 2.38166706806442 | epot = -23.5888433865641 | etot = -18.766268049573 +18000 ekin = 2.16977970545217 | erot = 2.46915729098831 | epot = -23.6023194416344 | etot = -18.9633824451939 +19000 ekin = 2.19378610033861 | erot = 2.45183819484608 | epot = -23.5449084745393 | etot = -18.8992841793546 +20000 ekin = 2.07734013817241 | erot = 1.81448496219961 | epot = -23.5782673056894 | etot = -19.6864422053173 +21000 ekin = 2.27781532351243 | erot = 2.76369118136087 | epot = -23.5986545956161 | etot = -18.5571480907428 +22000 ekin = 2.69375785791379 | erot = 1.86436952967315 | epot = -23.5521083325077 | etot = -18.9939809449208 +23000 ekin = 1.99952884103097 | erot = 2.28032953163858 | epot = -23.4448504933921 | etot = -19.1649921207226 +24000 ekin = 2.19993258930349 | erot = 2.97916455146846 | epot = -23.365299008021 | etot = -18.1862018672491 +25000 ekin = 2.28089469652686 | erot = 2.97627567077201 | epot = -23.2873526827526 | etot = -18.0301823154537 +26000 ekin = 1.99390998801618 | erot = 2.79250495479073 | epot = -23.1859723519608 | etot = -18.3995574091539 +27000 ekin = 2.00992865272585 | erot = 2.66533768693446 | epot = -23.0781687640813 | etot = -18.402902424421 +28000 ekin = 2.00322172723407 | erot = 2.36418499091004 | epot = -23.0032647032354 | etot = -18.6358579850913 +29000 ekin = 2.52361436071784 | erot = 2.06140753694879 | epot = -22.9685706338047 | etot = -18.383548736138 +30000 ekin = 1.94969919616482 | erot = 2.13601590002587 | epot = -22.8657664932105 | etot = -18.7800513970198 +31000 ekin = 1.81286761012387 | erot = 2.31717861791922 | epot = -22.8372197907213 | etot = -18.7071735626782 +32000 ekin = 1.88389491638451 | erot = 2.00512246825909 | epot = -22.9321024454487 | etot = -19.0430850608051 +33000 ekin = 1.78524470387102 | erot = 1.83154598239148 | epot = -22.9538943248059 | etot = -19.3371036385434 +34000 ekin = 2.28023843988047 | erot = 3.11357086039976 | epot = -23.0617618407572 | etot = -17.6679525404769 +35000 ekin = 2.88795920533174 | erot = 1.81662227096288 | epot = -23.1342233361349 | etot = -18.4296418598403 +36000 ekin = 2.40018487148211 | erot = 2.59182059399979 | epot = -23.2153198761915 | etot = -18.2233144107096 +37000 ekin = 2.22699211630433 | erot = 1.73889017332476 | epot = -23.2291614908027 | etot = -19.2632792011736 +38000 ekin = 2.13593461964592 | erot = 3.07590136326317 | epot = -23.1607724763685 | etot = -17.9489364934594 +39000 ekin = 2.08839393640823 | erot = 2.80471150509565 | epot = -23.1352878747759 | etot = -18.242182433272 +40000 ekin = 2.94982054413846 | erot = 2.19484102372242 | epot = -23.1842229043853 | etot = -18.0395613365244 +41000 ekin = 2.47855373480178 | erot = 3.46795094832273 | epot = -23.1698888629099 | etot = -17.2233841797854 +42000 ekin = 2.57225931171306 | erot = 3.11160980977123 | epot = -23.0914425999525 | etot = -17.4075734784682 +43000 ekin = 2.16695829201326 | erot = 2.67063324875933 | epot = -22.9841690345739 | etot = -18.1465774938013 +44000 ekin = 2.3251045436594 | erot = 3.31069456451417 | epot = -22.9099977707014 | etot = -17.2741986625278 +45000 ekin = 1.8593572517472 | erot = 3.48256913429863 | epot = -22.7853293556222 | etot = -17.4434029695763 +46000 ekin = 2.59906260222482 | erot = 2.2320785378511 | epot = -22.67184319375 | etot = -17.8407020536741 +47000 ekin = 1.9041935097682 | erot = 3.39352467596442 | epot = -22.5624536061979 | etot = -17.2647354204653 +48000 ekin = 2.46191536162938 | erot = 2.50024189038396 | epot = -22.5888330081063 | etot = -17.626675756093 +49000 ekin = 3.18008619674965 | erot = 2.18329398142911 | epot = -22.6110647388653 | etot = -17.2476845606865 +50000 ekin = 2.92380640638808 | erot = 1.5483538313346 | epot = -22.6682279672282 | etot = -18.1960677295055 +51000 ekin = 2.86729503225236 | erot = 2.67529217516738 | epot = -22.6748886664557 | etot = -17.132301459036 +52000 ekin = 2.30283827457731 | erot = 1.82645474029553 | epot = -22.6607030819086 | etot = -18.5314100670358 +53000 ekin = 3.18697616339313 | erot = 1.67211265049679 | epot = -22.7158951183044 | etot = -17.8568063044145 +54000 ekin = 2.63274995193146 | erot = 1.96664130685844 | epot = -22.7877787224364 | etot = -18.1883874636465 +55000 ekin = 3.18311630681888 | erot = 2.85127254864952 | epot = -22.8390589862477 | etot = -16.8046701307793 +56000 ekin = 2.55275960671527 | erot = 3.05720384772627 | epot = -22.8187750450683 | etot = -17.2088115906267 +57000 ekin = 2.43682051944963 | erot = 3.45782031837861 | epot = -22.7770565571277 | etot = -16.8824157192995 +58000 ekin = 1.93888380963701 | erot = 2.51321017005842 | epot = -22.7135987564736 | etot = -18.2615047767781 +59000 ekin = 2.5584899615086 | erot = 3.52166542523796 | epot = -22.6623202639297 | etot = -16.5821648771831 +60000 ekin = 2.80661395039301 | erot = 2.89055248290059 | epot = -22.5801959967487 | etot = -16.8830295634551 +61000 ekin = 2.68598657973729 | erot = 2.54741083070049 | epot = -22.4806361765055 | etot = -17.2472387660677 +62000 ekin = 2.74493324548126 | erot = 2.23648307303268 | epot = -22.4129547813458 | etot = -17.4315384628319 +63000 ekin = 2.65627195091608 | erot = 2.46107949280746 | epot = -22.3986334001314 | etot = -17.2812819564079 +64000 ekin = 2.12379240032878 | erot = 2.79203441675508 | epot = -22.3495990435982 | etot = -17.4337722265143 +65000 ekin = 1.86782238979936 | erot = 2.70277079938775 | epot = -22.3710220966341 | etot = -17.800428907447 +66000 ekin = 2.74983103317414 | erot = 1.93532287297328 | epot = -22.3642892005435 | etot = -17.6791352943961 +67000 ekin = 2.51092055125345 | erot = 2.46618624666164 | epot = -22.3997780561407 | etot = -17.4226712582257 +68000 ekin = 2.95469759114172 | erot = 1.97026833535316 | epot = -22.465077041847 | etot = -17.5401111153521 +69000 ekin = 2.60179538487173 | erot = 2.27022574694886 | epot = -22.4013876082186 | etot = -17.529366476398 +70000 ekin = 2.38624525335423 | erot = 2.82124637267728 | epot = -22.3329612644329 | etot = -17.1254696384013 +71000 ekin = 2.62641919853461 | erot = 2.89332429923839 | epot = -22.3324946257813 | etot = -16.8127511280083 +72000 ekin = 2.93199679301318 | erot = 2.83600213853038 | epot = -22.4418753486332 | etot = -16.6738764170897 +73000 ekin = 2.20521324648382 | erot = 3.0506384171445 | epot = -22.5078076718832 | etot = -17.2519560082549 +74000 ekin = 2.16594519672766 | erot = 2.82993872672918 | epot = -22.5187768617569 | etot = -17.5228929383001 +75000 ekin = 1.52753824412461 | erot = 1.91758574309003 | epot = -22.6434864113427 | etot = -19.198362424128 +76000 ekin = 1.89477517532868 | erot = 2.83145375092217 | epot = -22.7507099037207 | etot = -18.0244809774699 +77000 ekin = 2.84722966394523 | erot = 3.20523918524771 | epot = -22.8263123696514 | etot = -16.7738435204585 +78000 ekin = 2.44900478430451 | erot = 2.80964787966682 | epot = -22.8119237303111 | etot = -17.5532710663397 +79000 ekin = 2.16549328835506 | erot = 1.67531288307153 | epot = -22.8278994273521 | etot = -18.9870932559255 +80000 ekin = 2.38929173610466 | erot = 2.58355997375491 | epot = -22.7453472674483 | etot = -17.7724955575887 +81000 ekin = 2.74182188148999 | erot = 1.92580771183151 | epot = -22.6872721828913 | etot = -18.0196425895698 +82000 ekin = 1.90254633515813 | erot = 1.70958501101745 | epot = -22.5904815431895 | etot = -18.9783501970139 +83000 ekin = 1.63862423461032 | erot = 1.87668722448406 | epot = -22.5030898166236 | etot = -18.9877783575292 +84000 ekin = 1.65768128899531 | erot = 2.10186039233844 | epot = -22.4199436013011 | etot = -18.6604019199674 +85000 ekin = 2.40787065796921 | erot = 2.04965431830703 | epot = -22.3401854879212 | etot = -17.882660511645 +86000 ekin = 2.51073542405177 | erot = 1.79768841940749 | epot = -22.3948638623201 | etot = -18.0864400188608 +87000 ekin = 2.13729284484532 | erot = 1.97886338867606 | epot = -22.4457225556767 | etot = -18.3295663221553 +88000 ekin = 1.7511616822056 | erot = 2.36434608342924 | epot = -22.4232555875236 | etot = -18.3077478218887 +89000 ekin = 1.85498863251071 | erot = 3.29466014836527 | epot = -22.4615925106509 | etot = -17.3119437297749 +90000 ekin = 2.22730928223451 | erot = 2.36761183779185 | epot = -22.5498488806969 | etot = -17.9549277606706 +91000 ekin = 2.40026068010467 | erot = 3.1312454261103 | epot = -22.5445138059197 | etot = -17.0130076997047 +92000 ekin = 2.69184894487886 | erot = 3.01111638487596 | epot = -22.5488335054242 | etot = -16.8458681756693 +93000 ekin = 3.04452081584098 | erot = 3.0289315825034 | epot = -22.4857514998612 | etot = -16.4122991015169 +94000 ekin = 3.21054020599498 | erot = 1.87554208928457 | epot = -22.58235617796 | etot = -17.4962738826805 +95000 ekin = 3.49164555041805 | erot = 2.89107259754101 | epot = -22.651746211573 | etot = -16.2690280636139 +96000 ekin = 2.8961145983777 | erot = 2.38403691628048 | epot = -22.6376886129393 | etot = -17.3575370982811 +97000 ekin = 1.94001816357315 | erot = 2.09603205774619 | epot = -22.6212143095229 | etot = -18.5851640882036 +98000 ekin = 2.21812472183551 | erot = 3.66512951907029 | epot = -22.5400207863669 | etot = -16.6567665454611 +99000 ekin = 1.96304801418099 | erot = 2.78092002528644 | epot = -22.4500077741119 | etot = -17.7060397346444 +100000 ekin = 1.78146596589238 | erot = 2.66087063973067 | epot = -22.3806285021859 | etot = -17.9382918965629 +101000 ekin = 2.13576431486591 | erot = 2.39189697670582 | epot = -22.3671198416411 | etot = -17.8394585500694 +102000 ekin = 1.54265458925823 | erot = 2.31301627489861 | epot = -22.3596033820568 | etot = -18.5039325179 +103000 ekin = 1.6493299781162 | erot = 2.82700146777614 | epot = -22.4044472055819 | etot = -17.9281157596895 +104000 ekin = 1.88425130865015 | erot = 3.36695629589132 | epot = -22.4614117565727 | etot = -17.2102041520312 +105000 ekin = 2.0873628063424 | erot = 1.99902589912497 | epot = -22.4857870795246 | etot = -18.3993983740572 +106000 ekin = 2.85192200005481 | erot = 1.96124421177818 | epot = -22.4885148263279 | etot = -17.6753486144949 +107000 ekin = 2.27699301124082 | erot = 1.54572940373457 | epot = -22.4328687856414 | etot = -18.610146370666 +108000 ekin = 2.43341212242248 | erot = 1.7101452395327 | epot = -22.4750159709763 | etot = -18.3314586090212 +109000 ekin = 2.3240302459673 | erot = 2.92730273400661 | epot = -22.4544447404649 | etot = -17.203111760491 +110000 ekin = 2.75939007795593 | erot = 2.3726124845783 | epot = -22.4066316113363 | etot = -17.2746290488021 +111000 ekin = 2.30202775259985 | erot = 2.09098171366697 | epot = -22.340628179725 | etot = -17.9476187134581 +112000 ekin = 2.89672803093986 | erot = 1.84536318388285 | epot = -22.189229344937 | etot = -17.4471381301143 +113000 ekin = 2.802868120203 | erot = 1.68317583122193 | epot = -22.1739192926257 | etot = -17.6878753412008 +114000 ekin = 3.41134331362353 | erot = 2.66279011393036 | epot = -22.2993892060878 | etot = -16.2252557785339 +115000 ekin = 3.04096848543598 | erot = 1.72164164793761 | epot = -22.3101669297006 | etot = -17.547556796327 +116000 ekin = 3.18249263106367 | erot = 3.21872780579631 | epot = -22.3766120310369 | etot = -15.975391594177 +117000 ekin = 3.04033644338918 | erot = 2.4163277414929 | epot = -22.3406101341932 | etot = -16.8839459493111 +118000 ekin = 3.2297663279461 | erot = 1.46870208555873 | epot = -22.262910646297 | etot = -17.5644422327922 +119000 ekin = 2.35815331598994 | erot = 3.07464675916892 | epot = -22.21629705762 | etot = -16.7834969824611 +120000 ekin = 1.93901604028919 | erot = 2.21087803685818 | epot = -22.1596747789505 | etot = -18.0097807018031 +121000 ekin = 1.94791988346889 | erot = 3.06697908719322 | epot = -22.1473490758084 | etot = -17.1324501051462 +122000 ekin = 1.69642311218451 | erot = 1.71065948591522 | epot = -22.235021693017 | etot = -18.8279390949172 +123000 ekin = 1.74537927001903 | erot = 2.31042772730644 | epot = -22.3250546948603 | etot = -18.2692476975348 +124000 ekin = 2.74229806685692 | erot = 1.94346011848795 | epot = -22.3376426377462 | etot = -17.6518844524013 +125000 ekin = 2.77628031613761 | erot = 1.95737420539167 | epot = -22.3561899601979 | etot = -17.6225354386686 +126000 ekin = 2.05898577806786 | erot = 1.47493157618749 | epot = -22.3918669376121 | etot = -18.8579495833568 +127000 ekin = 1.88620727578863 | erot = 1.58698481884328 | epot = -22.3753405588623 | etot = -18.9021484642304 +128000 ekin = 1.65027256647601 | erot = 1.87589048163674 | epot = -22.3576574967822 | etot = -18.8314944486694 +129000 ekin = 2.51771860981078 | erot = 2.38745668871875 | epot = -22.3622404512641 | etot = -17.4570651527346 +130000 ekin = 1.60778116741171 | erot = 2.81983062254802 | epot = -22.3043401463426 | etot = -17.8767283563829 +131000 ekin = 2.27966529707091 | erot = 2.29465997580789 | epot = -22.1860056729234 | etot = -17.6116804000446 +132000 ekin = 2.94605151024306 | erot = 2.34727265039698 | epot = -22.1004107829512 | etot = -16.8070866223112 +133000 ekin = 2.00184520718143 | erot = 2.13597622566089 | epot = -22.0860804435183 | etot = -17.948259010676 +134000 ekin = 1.54536260297594 | erot = 2.86019181856985 | epot = -22.0324797134652 | etot = -17.6269252919194 +135000 ekin = 1.7899169229158 | erot = 2.40585579784188 | epot = -22.0564792277569 | etot = -17.8607065069992 +136000 ekin = 1.63315069688348 | erot = 2.13968964990471 | epot = -22.0645410751455 | etot = -18.2917007283573 +137000 ekin = 2.36475220491125 | erot = 1.93075105476848 | epot = -22.101884847306 | etot = -17.8063815876262 +138000 ekin = 2.9554682114977 | erot = 1.58329215843879 | epot = -22.158920719349 | etot = -17.6201603494125 +139000 ekin = 3.18559985564368 | erot = 2.24978247982886 | epot = -22.2766713145625 | etot = -16.84128897909 +140000 ekin = 2.25331500051846 | erot = 3.04264261269698 | epot = -22.4413209794807 | etot = -17.1453633662653 +141000 ekin = 1.8939664036255 | erot = 3.12730191483887 | epot = -22.6943708703895 | etot = -17.6731025519251 +142000 ekin = 2.48698722341786 | erot = 2.50204475841097 | epot = -22.8022645411412 | etot = -17.8132325593124 +143000 ekin = 2.39031114354901 | erot = 2.72027514737474 | epot = -22.7789363640121 | etot = -17.6683500730884 +144000 ekin = 1.93009742932803 | erot = 2.68112648713777 | epot = -22.6600942975092 | etot = -18.0488703810434 +145000 ekin = 1.81543048110687 | erot = 1.73927524532866 | epot = -22.6290694904769 | etot = -19.0743637640413 +146000 ekin = 2.4125202126428 | erot = 2.0856902293417 | epot = -22.560764077018 | etot = -18.0625536350335 +147000 ekin = 1.44642974398304 | erot = 1.86921415702345 | epot = -22.4437745695725 | etot = -19.128130668566 +148000 ekin = 1.94224767107089 | erot = 2.57935525538892 | epot = -22.4110987100046 | etot = -17.8894957835448 +149000 ekin = 2.03195649040454 | erot = 3.31786202502786 | epot = -22.312227106758 | etot = -16.9624085913256 +150000 ekin = 2.47792894576431 | erot = 2.68612874200302 | epot = -22.1392843642772 | etot = -16.9752266765099 +151000 ekin = 2.75692645092955 | erot = 1.88122565848133 | epot = -21.9329416416722 | etot = -17.2947895322613 +152000 ekin = 2.7753834344323 | erot = 1.78115734250796 | epot = -21.745072490984 | etot = -17.1885317140438 +153000 ekin = 3.09316888168833 | erot = 1.80744228044955 | epot = -21.6451473427313 | etot = -16.7445361805934 +154000 ekin = 2.31433640945477 | erot = 2.19304386678896 | epot = -21.5946356595636 | etot = -17.0872553833199 +155000 ekin = 1.94169881401553 | erot = 2.67959698479411 | epot = -21.6941053409436 | etot = -17.0728095421339 +156000 ekin = 2.69151609119638 | erot = 2.25048211983205 | epot = -21.7610571974251 | etot = -16.8190589863966 +157000 ekin = 3.89507004263776 | erot = 2.74501587672577 | epot = -21.8157728797742 | etot = -15.1756869604107 +158000 ekin = 2.88173407476086 | erot = 2.69702262693026 | epot = -21.8854957137509 | etot = -16.3067390120597 +159000 ekin = 3.15173323195919 | erot = 2.61743473710129 | epot = -21.8245251626835 | etot = -16.055357193623 +160000 ekin = 2.54983562435716 | erot = 3.26037467643908 | epot = -21.8527884226329 | etot = -16.0425781218366 +161000 ekin = 2.47569624391789 | erot = 2.44418416527208 | epot = -21.7973550812186 | etot = -16.8774746720287 +162000 ekin = 2.9422872213738 | erot = 2.59784970938383 | epot = -21.7813251561028 | etot = -16.2411882253452 +163000 ekin = 3.25812805712343 | erot = 2.2523933100784 | epot = -21.820089307521 | etot = -16.3095679403192 +164000 ekin = 3.52786799143084 | erot = 2.22392713421413 | epot = -21.7646946348872 | etot = -16.0128995092422 +165000 ekin = 2.47839548873417 | erot = 2.58744140761171 | epot = -21.679095294504 | etot = -16.6132583981582 +166000 ekin = 2.14435847552791 | erot = 3.04732688845808 | epot = -21.6219995979976 | etot = -16.4303142340116 +167000 ekin = 2.77664659649902 | erot = 2.89037999868329 | epot = -21.5339928834654 | etot = -15.8669662882831 +168000 ekin = 1.74464407802389 | erot = 2.78052653338967 | epot = -21.4288999288374 | etot = -16.9037293174239 +169000 ekin = 1.80689129093329 | erot = 2.46391033708927 | epot = -21.4128285618694 | etot = -17.1420269338468 +170000 ekin = 1.6949814594151 | erot = 2.88911238881154 | epot = -21.4319269866203 | etot = -16.8478331383937 +171000 ekin = 2.15326316196645 | erot = 1.61346547801869 | epot = -21.2861470779283 | etot = -17.5194184379432 +172000 ekin = 1.67904916339532 | erot = 2.36509147316375 | epot = -21.1250864759441 | etot = -17.080945839385 +173000 ekin = 2.05349972960735 | erot = 2.1886466510775 | epot = -21.0744450592631 | etot = -16.8322986785782 +174000 ekin = 2.49402795941962 | erot = 3.10392317000879 | epot = -20.9332609664624 | etot = -15.335309837034 +175000 ekin = 2.60611029063986 | erot = 2.90993176119182 | epot = -20.8533230180668 | etot = -15.3372809662352 +176000 ekin = 2.14535974511637 | erot = 2.67710511021539 | epot = -20.8508037764829 | etot = -16.0283389211511 +177000 ekin = 2.82654664242577 | erot = 2.80647819657321 | epot = -20.9303681620826 | etot = -15.2973433230836 +178000 ekin = 3.17006270723388 | erot = 1.88204403688962 | epot = -21.0665744865168 | etot = -16.0144677423933 +179000 ekin = 2.33834827123178 | erot = 2.84870047825869 | epot = -21.1082901606943 | etot = -15.9212414112039 +180000 ekin = 2.39362550925045 | erot = 2.94575326168227 | epot = -21.1089731290028 | etot = -15.7695943580701 +181000 ekin = 2.78703231260152 | erot = 3.29998898392537 | epot = -21.0761138110654 | etot = -14.9890925145385 +182000 ekin = 3.02338391239199 | erot = 2.32533107462881 | epot = -21.0444377426861 | etot = -15.6957227556653 +183000 ekin = 2.44126401356994 | erot = 2.19853056632819 | epot = -20.8846280234405 | etot = -16.2448334435424 +184000 ekin = 2.56448211253962 | erot = 2.77267067014066 | epot = -20.6657911214549 | etot = -15.3286383387746 +185000 ekin = 2.16427057092672 | erot = 1.95880146934286 | epot = -20.5647658775173 | etot = -16.4416938372477 +186000 ekin = 2.06536030915311 | erot = 3.14593463137772 | epot = -20.4537584304771 | etot = -15.2424634899463 +187000 ekin = 2.43846121057803 | erot = 1.93593042270703 | epot = -20.4775765627296 | etot = -16.1031849294445 +188000 ekin = 2.28827356508696 | erot = 2.89699235589217 | epot = -20.6028880527163 | etot = -15.4176221317372 +189000 ekin = 1.67206333515898 | erot = 3.05807378739729 | epot = -20.6184572736204 | etot = -15.8883201510642 +190000 ekin = 1.96995062226968 | erot = 2.94301967439401 | epot = -20.6150380630742 | etot = -15.7020677664105 +191000 ekin = 2.31558303301195 | erot = 2.65062200614568 | epot = -20.5845049099943 | etot = -15.6182998708367 +192000 ekin = 3.58105122568799 | erot = 2.89866835149675 | epot = -20.555036456006 | etot = -14.0753168788213 +193000 ekin = 2.69738971383614 | erot = 3.08390984677749 | epot = -20.5718609412494 | etot = -14.7905613806358 +194000 ekin = 2.65963556416735 | erot = 2.28486501061268 | epot = -20.4488832942326 | etot = -15.5043827194526 +195000 ekin = 1.85289053427901 | erot = 2.65318671222087 | epot = -20.3816844231208 | etot = -15.8756071766209 +196000 ekin = 2.28257181147918 | erot = 2.31175601065462 | epot = -20.4051132325268 | etot = -15.810785410393 +197000 ekin = 2.49770460330585 | erot = 2.55587879440511 | epot = -20.4716020539923 | etot = -15.4180186562814 +198000 ekin = 2.01700960777427 | erot = 1.51922008609382 | epot = -20.4907970823156 | etot = -16.9545673884475 +199000 ekin = 1.50027537520987 | erot = 2.19604462463446 | epot = -20.5138434458212 | etot = -16.8175234459769 +200000 ekin = 1.64850512926723 | erot = 2.4596633548257 | epot = -20.4934420686449 | etot = -16.385273584552 +201000 ekin = 2.62997533994907 | erot = 2.61637339049483 | epot = -20.5569645618355 | etot = -15.3106158313916 +202000 ekin = 2.3089517547524 | erot = 2.5565329388766 | epot = -20.6262537118088 | etot = -15.7607690181798 +203000 ekin = 1.64768887888551 | erot = 2.11556417528285 | epot = -20.6617888215465 | etot = -16.8985357673782 +204000 ekin = 2.01924097320136 | erot = 1.97748949636931 | epot = -20.7002685556682 | etot = -16.7035380860975 +205000 ekin = 2.97656554045711 | erot = 3.25408007971553 | epot = -20.9425038008424 | etot = -14.7118581806698 +206000 ekin = 2.56613069661945 | erot = 2.21624244224461 | epot = -21.0621833598182 | etot = -16.2798102209542 +207000 ekin = 3.44850636848559 | erot = 2.48816050856267 | epot = -21.2038849430867 | etot = -15.2672180660384 +208000 ekin = 2.54208934028226 | erot = 2.22605232144502 | epot = -21.3476404533667 | etot = -16.5794987916394 +209000 ekin = 3.84151461096732 | erot = 2.16534559513903 | epot = -21.4932373455843 | etot = -15.486377139478 +210000 ekin = 3.06873591712904 | erot = 2.24760815652574 | epot = -21.6427793540355 | etot = -16.3264352803807 +211000 ekin = 1.64176280869923 | erot = 2.17721976802011 | epot = -21.8130439048272 | etot = -17.9940613281078 +212000 ekin = 2.5985934050661 | erot = 2.41520703335869 | epot = -21.9964648294563 | etot = -16.9826643910315 +213000 ekin = 2.51136104390039 | erot = 1.99503544560738 | epot = -22.161492842604 | etot = -17.6550963530962 +214000 ekin = 2.77089845962619 | erot = 3.17247228684199 | epot = -22.208715104286 | etot = -16.2653443578179 +215000 ekin = 2.53408528186206 | erot = 1.84963848601798 | epot = -22.1148567901871 | etot = -17.7311330223071 +216000 ekin = 2.52671619876928 | erot = 2.77873014449688 | epot = -22.1370884570131 | etot = -16.8316421137469 +217000 ekin = 2.50171921508545 | erot = 1.89238935467003 | epot = -22.226079201001 | etot = -17.8319706312455 +218000 ekin = 2.43936294263937 | erot = 2.41974828067303 | epot = -22.2447049583244 | etot = -17.385593735012 +219000 ekin = 2.30221269367205 | erot = 2.65120674162376 | epot = -22.2807164841742 | etot = -17.3272970488784 +220000 ekin = 1.70065256620687 | erot = 2.34758543213915 | epot = -22.2809933538228 | etot = -18.2327553554768 +221000 ekin = 2.09298237125575 | erot = 2.47886481595909 | epot = -22.267957001012 | etot = -17.6961098137972 +222000 ekin = 1.58469709510937 | erot = 2.14490786301286 | epot = -22.1867412404881 | etot = -18.4571362823659 +223000 ekin = 1.83926923346352 | erot = 1.89456034969536 | epot = -22.131893392038 | etot = -18.3980638088791 +224000 ekin = 2.59583657132575 | erot = 2.93869915115497 | epot = -22.1425986650605 | etot = -16.6080629425798 +225000 ekin = 3.29351563254165 | erot = 2.8433953581414 | epot = -22.12757310355 | etot = -15.9906621128669 +226000 ekin = 3.03135339447922 | erot = 2.08293143143602 | epot = -22.15283624886 | etot = -17.0385514229448 +227000 ekin = 2.50176282992082 | erot = 3.15084128846394 | epot = -22.2250438959744 | etot = -16.5724397775897 +228000 ekin = 2.32013498351673 | erot = 2.67554406359439 | epot = -22.3177515383563 | etot = -17.3220724912452 +229000 ekin = 2.89545450975319 | erot = 2.90735055857068 | epot = -22.4361496683348 | etot = -16.6333446000109 +230000 ekin = 2.28321229485933 | erot = 3.48420465632866 | epot = -22.548785995051 | etot = -16.781369043863 +231000 ekin = 2.0778632375453 | erot = 3.10673973696436 | epot = -22.5896609633152 | etot = -17.4050579888055 +232000 ekin = 2.1202374109541 | erot = 1.98747810033065 | epot = -22.5738924334392 | etot = -18.4661769221544 +233000 ekin = 2.33571877855589 | erot = 2.83585090202738 | epot = -22.5402065195541 | etot = -17.3686368389708 +234000 ekin = 2.10578223747154 | erot = 2.07381218733635 | epot = -22.5507693150833 | etot = -18.3711748902754 +235000 ekin = 2.44321041214394 | erot = 2.80846352304318 | epot = -22.5606929563186 | etot = -17.3090190211315 +236000 ekin = 2.93630791731799 | erot = 3.0631591853173 | epot = -22.4860653874722 | etot = -16.4865982848369 +237000 ekin = 3.21264879506079 | erot = 3.26866508478298 | epot = -22.3683553437862 | etot = -15.8870414639424 +238000 ekin = 2.46595539123277 | erot = 2.32502019506664 | epot = -22.3144456769666 | etot = -17.5234700906672 +239000 ekin = 2.10325864915823 | erot = 2.47631139904042 | epot = -22.3011392921811 | etot = -17.7215692439825 +240000 ekin = 1.77270999777839 | erot = 2.60141429112664 | epot = -22.2344206081543 | etot = -17.8602963192493 +241000 ekin = 1.94952922244078 | erot = 1.39715216866764 | epot = -22.2207225048761 | etot = -18.8740411137677 +242000 ekin = 3.05687991591411 | erot = 2.00862394928705 | epot = -22.2213200390944 | etot = -17.1558161738932 +243000 ekin = 2.86735711945299 | erot = 1.79948118674678 | epot = -22.2697610280427 | etot = -17.6029227218429 +244000 ekin = 2.00525854269389 | erot = 2.36445341214555 | epot = -22.2726788994494 | etot = -17.90296694461 +245000 ekin = 2.28011102404838 | erot = 2.787005205328 | epot = -22.2995433574618 | etot = -17.2324271280854 +246000 ekin = 2.06819738789813 | erot = 2.24624952782285 | epot = -22.2551680110138 | etot = -17.9407210952928 +247000 ekin = 1.69964711256213 | erot = 3.22260619239827 | epot = -22.1916408256116 | etot = -17.2693875206512 +248000 ekin = 1.92997585194759 | erot = 3.61155944514373 | epot = -22.0096484177853 | etot = -16.4681131206939 +249000 ekin = 2.16278530892653 | erot = 3.27771891456709 | epot = -21.8856058980727 | etot = -16.4451016745791 +250000 ekin = 2.32204054211024 | erot = 2.46317574116847 | epot = -21.8028762710592 | etot = -17.0176599877804 +251000 ekin = 1.23768964067254 | erot = 2.24150533762101 | epot = -21.763065707404 | etot = -18.2838707291104 +252000 ekin = 1.79818833522214 | erot = 2.12556386664128 | epot = -21.7586349357285 | etot = -17.8348827338651 +253000 ekin = 2.12809689846393 | erot = 2.59685639208402 | epot = -21.7226495687758 | etot = -16.9976962782278 +254000 ekin = 2.46813261968532 | erot = 2.00391812662869 | epot = -21.7113918037362 | etot = -17.2393410574222 +255000 ekin = 2.3156672908729 | erot = 2.03619058028117 | epot = -21.7265453183257 | etot = -17.3746874471716 +256000 ekin = 2.87223929491326 | erot = 2.61790933826624 | epot = -21.659332511914 | etot = -16.1691838787345 +257000 ekin = 2.85756762932927 | erot = 2.081746739162 | epot = -21.6161821054731 | etot = -16.6768677369819 +258000 ekin = 2.06111021157734 | erot = 2.32748664972428 | epot = -21.5132485706727 | etot = -17.124651709371 +259000 ekin = 2.23305784057759 | erot = 2.88843859953735 | epot = -21.5040039667855 | etot = -16.3825075266705 +260000 ekin = 2.49862397932476 | erot = 2.38336885848389 | epot = -21.488210637319 | etot = -16.6062177995103 +261000 ekin = 2.09280296934734 | erot = 2.39632540029205 | epot = -21.4325331777953 | etot = -16.9434048081559 +262000 ekin = 2.33576913564289 | erot = 2.67273419354397 | epot = -21.3832241450035 | etot = -16.3747208158166 +263000 ekin = 2.20536189489354 | erot = 2.71530627040565 | epot = -21.4329409070981 | etot = -16.5122727417989 +264000 ekin = 2.2858247573423 | erot = 2.76839346219664 | epot = -21.39310844316 | etot = -16.338890223621 +265000 ekin = 1.70928536820409 | erot = 1.79395423442894 | epot = -21.2682341921474 | etot = -17.7649945895144 +266000 ekin = 2.48721735474525 | erot = 2.08745460533224 | epot = -21.1746995817337 | etot = -16.6000276216562 +267000 ekin = 2.69283567987773 | erot = 2.10301910407211 | epot = -21.1705161290062 | etot = -16.3746613450564 +268000 ekin = 3.00000233743719 | erot = 2.80954585635721 | epot = -21.164752112651 | etot = -15.3552039188566 +269000 ekin = 3.50713810468527 | erot = 2.35763817348003 | epot = -21.1537110688984 | etot = -15.2889347907331 +270000 ekin = 3.50686942248863 | erot = 1.86462765875888 | epot = -21.1925508822801 | etot = -15.8210538010326 +271000 ekin = 3.57026082273992 | erot = 2.08172467795384 | epot = -21.2775817182941 | etot = -15.6255962176003 +272000 ekin = 2.4484752533773 | erot = 3.08466485039761 | epot = -21.3619851902072 | etot = -15.8288450864322 +273000 ekin = 2.39748176307241 | erot = 3.13355050446718 | epot = -21.4386234252579 | etot = -15.9075911577183 +274000 ekin = 2.48208144431863 | erot = 2.00552494041967 | epot = -21.4476232953882 | etot = -16.9600169106499 +275000 ekin = 2.48721081149369 | erot = 3.05413598233603 | epot = -21.4713984309062 | etot = -15.9300516370765 +276000 ekin = 2.82709589676966 | erot = 2.88384306577856 | epot = -21.4434590118161 | etot = -15.7325200492679 +277000 ekin = 2.23479555963313 | erot = 2.20310851955638 | epot = -21.3883073251199 | etot = -16.9504032459304 +278000 ekin = 2.81418916407429 | erot = 3.24537052192613 | epot = -21.3155364074003 | etot = -15.2559767213999 +279000 ekin = 2.57366525203699 | erot = 1.81705578305929 | epot = -21.2862101233851 | etot = -16.8954890882888 +280000 ekin = 2.41063464320149 | erot = 1.76282693004731 | epot = -21.2549625280961 | etot = -17.0815009548473 +281000 ekin = 2.58126226070487 | erot = 2.29258221702166 | epot = -21.306394928225 | etot = -16.4325504504985 +282000 ekin = 3.02016903398222 | erot = 2.43094523890341 | epot = -21.4340900724633 | etot = -15.9829757995777 +283000 ekin = 2.59269149790331 | erot = 2.11330689541033 | epot = -21.6296517079942 | etot = -16.9236533146806 +284000 ekin = 2.51704243107537 | erot = 3.13156683036761 | epot = -21.7452694753527 | etot = -16.0966602139097 +285000 ekin = 2.4236537221525 | erot = 1.77228258125507 | epot = -21.8557019037769 | etot = -17.6597656003693 +286000 ekin = 1.9446719552166 | erot = 2.0366097411672 | epot = -21.901435736722 | etot = -17.9201540403382 +287000 ekin = 2.56319670376172 | erot = 2.60867050510166 | epot = -21.90675099349 | etot = -16.7348837846266 +288000 ekin = 2.19574207425738 | erot = 1.69805542160023 | epot = -21.8143855675961 | etot = -17.9205880717385 +289000 ekin = 2.35326278833027 | erot = 1.65840109676146 | epot = -21.6976038565284 | etot = -17.6859399714367 +290000 ekin = 2.3519456177505 | erot = 1.99444238353744 | epot = -21.6551012116075 | etot = -17.3087132103195 +291000 ekin = 1.48585281531715 | erot = 2.66475825861554 | epot = -21.56036793472 | etot = -17.4097568607873 +292000 ekin = 2.10739944756451 | erot = 2.42809824662638 | epot = -21.4451596117638 | etot = -16.9096619175729 +293000 ekin = 2.11618090223716 | erot = 1.86694554151198 | epot = -21.3593625692767 | etot = -17.3762361255276 +294000 ekin = 2.06078090566332 | erot = 2.13941873359476 | epot = -21.2326233100941 | etot = -17.032423670836 +295000 ekin = 2.11467178034793 | erot = 2.3267343667518 | epot = -21.1123588667461 | etot = -16.6709527196464 +296000 ekin = 1.53087058859331 | erot = 2.94008409149153 | epot = -21.2112197533848 | etot = -16.7402650732999 +297000 ekin = 2.52732986791196 | erot = 2.18380855337858 | epot = -21.1955190508786 | etot = -16.4843806295881 +298000 ekin = 1.89033945823196 | erot = 2.02521913176001 | epot = -21.2593750718296 | etot = -17.3438164818376 +299000 ekin = 1.87142873048436 | erot = 1.66404563221549 | epot = -21.2919162310488 | etot = -17.7564418683489 +300000 ekin = 2.23872615546788 | erot = 1.50807257618897 | epot = -21.3339204593826 | etot = -17.5871217277258 +301000 ekin = 1.99965506724558 | erot = 2.00145094516844 | epot = -21.4707589194325 | etot = -17.4696529070184 +302000 ekin = 1.76370349732521 | erot = 2.23787708901487 | epot = -21.5675275978257 | etot = -17.5659470114856 +303000 ekin = 2.69610887251788 | erot = 1.6995722142974 | epot = -21.5563765448092 | etot = -17.1606954579939 +304000 ekin = 2.55447143501921 | erot = 2.02060813090349 | epot = -21.5692327321341 | etot = -16.9941531662114 +305000 ekin = 2.38230604232717 | erot = 2.31489374428114 | epot = -21.5335950166329 | etot = -16.8363952300246 +306000 ekin = 2.07785475765118 | erot = 2.4523066068597 | epot = -21.4550895345847 | etot = -16.9249281700738 +307000 ekin = 3.17130424567278 | erot = 3.29574614566806 | epot = -21.4151535289883 | etot = -14.9481031376474 +308000 ekin = 3.40959217051674 | erot = 2.68389483402973 | epot = -21.4778643688409 | etot = -15.3843773642944 +309000 ekin = 2.36068264180093 | erot = 2.91715332823342 | epot = -21.5794336507741 | etot = -16.3015976807398 +310000 ekin = 2.4995235722922 | erot = 2.36028950896138 | epot = -21.5982142524176 | etot = -16.738401171164 +311000 ekin = 2.53288726180906 | erot = 2.29596940545851 | epot = -21.6418553661547 | etot = -16.8129986988871 +312000 ekin = 2.05123272208704 | erot = 2.92023923411834 | epot = -21.7377547517075 | etot = -16.7662827955022 +313000 ekin = 1.80834719374888 | erot = 2.29357283142125 | epot = -21.7993116362532 | etot = -17.6973916110831 +314000 ekin = 2.30684015099018 | erot = 2.20859462712272 | epot = -21.8029398081388 | etot = -17.2875050300259 +315000 ekin = 1.86413924486173 | erot = 2.14748794238475 | epot = -21.8550418960799 | etot = -17.8434147088335 +316000 ekin = 2.20558056533516 | erot = 3.03447287931582 | epot = -21.8868412075709 | etot = -16.6467877629199 +317000 ekin = 2.47820931125479 | erot = 3.56870099099487 | epot = -21.9902146748519 | etot = -15.9433043726022 +318000 ekin = 2.36582343801679 | erot = 3.01887804681552 | epot = -22.1178732891163 | etot = -16.733171804284 +319000 ekin = 2.40464629760758 | erot = 3.15910789488741 | epot = -22.2289401281565 | etot = -16.6651859356615 +320000 ekin = 1.80206494109346 | erot = 2.83527990295434 | epot = -22.3120263401861 | etot = -17.6746814961383 +321000 ekin = 2.91146951948762 | erot = 2.25772268449837 | epot = -22.3029455835947 | etot = -17.1337533796087 +322000 ekin = 2.8226351296685 | erot = 2.67950826833977 | epot = -22.3041650189947 | etot = -16.8020216209865 +323000 ekin = 2.067323568424 | erot = 2.319752847753 | epot = -22.3338840353559 | etot = -17.9468076191789 +324000 ekin = 2.6012747278288 | erot = 2.58351861537749 | epot = -22.3215168526944 | etot = -17.1367235094881 +325000 ekin = 3.45560055552843 | erot = 2.50162515355505 | epot = -22.1825527777624 | etot = -16.2253270686789 +326000 ekin = 3.51422890604519 | erot = 2.84426061018012 | epot = -22.0201095272525 | etot = -15.6616200110272 +327000 ekin = 2.63551490316295 | erot = 2.20570805472231 | epot = -21.9384479867007 | etot = -17.0972250288154 +328000 ekin = 1.8043914440792 | erot = 2.37599512200968 | epot = -21.861980397642 | etot = -17.6815938315531 +329000 ekin = 2.15766181563134 | erot = 2.45286496267961 | epot = -21.8518523862112 | etot = -17.2413256079002 +330000 ekin = 1.8483425992464 | erot = 2.03367429366601 | epot = -21.768409525242 | etot = -17.8863926323296 +331000 ekin = 2.3531484336258 | erot = 1.80165819621476 | epot = -21.7197009414848 | etot = -17.5648943116443 +332000 ekin = 1.67855936307207 | erot = 2.5334121965131 | epot = -21.7336434355881 | etot = -17.5216718760029 +333000 ekin = 1.60376334688456 | erot = 2.14058675025446 | epot = -21.835637958395 | etot = -18.091287861256 +334000 ekin = 2.26551990081779 | erot = 2.62486254825415 | epot = -21.8794971078471 | etot = -16.9891146587751 +335000 ekin = 2.91208137486081 | erot = 3.11052870452009 | epot = -21.9161692767172 | etot = -15.8935591973363 +336000 ekin = 2.73132973682385 | erot = 2.56213100489412 | epot = -21.8312488568505 | etot = -16.5377881151325 +337000 ekin = 3.15411918141902 | erot = 3.87512819831194 | epot = -21.9061152574783 | etot = -14.8768678777473 +338000 ekin = 2.33141760424507 | erot = 2.13211945089677 | epot = -21.913746111238 | etot = -17.4502090560962 +339000 ekin = 1.71915361945719 | erot = 2.31270220754042 | epot = -21.904207477372 | etot = -17.8723516503744 +340000 ekin = 1.62199393011804 | erot = 3.16990972384471 | epot = -21.8898233676232 | etot = -17.0979197136604 +341000 ekin = 1.71588704296646 | erot = 3.17642860992459 | epot = -21.8345558128149 | etot = -16.9422401599239 +342000 ekin = 1.82178091247658 | erot = 2.58875985611024 | epot = -21.7161502950573 | etot = -17.3056095264705 +343000 ekin = 3.08559255942693 | erot = 2.94813449265471 | epot = -21.7030445300997 | etot = -15.669317478018 +344000 ekin = 2.95985387154984 | erot = 3.1154751585035 | epot = -21.6815483295521 | etot = -15.6062192994987 +345000 ekin = 2.33428072266864 | erot = 2.88044431283017 | epot = -21.6567075042343 | etot = -16.4419824687355 +346000 ekin = 2.02077664062698 | erot = 3.45936833964707 | epot = -21.5877268821218 | etot = -16.1075819018478 +347000 ekin = 2.34924784800441 | erot = 1.93056350805623 | epot = -21.4896151766055 | etot = -17.2098038205448 +348000 ekin = 2.79839267202794 | erot = 2.79408776517963 | epot = -21.4682057474678 | etot = -15.8757253102602 +349000 ekin = 2.33820470114614 | erot = 3.12966318670513 | epot = -21.5603039389198 | etot = -16.0924360510685 +350000 ekin = 2.22383234890832 | erot = 2.38886870388011 | epot = -21.5375784703117 | etot = -16.9248774175233 +351000 ekin = 2.33329735253339 | erot = 2.84447430695179 | epot = -21.5078106306152 | etot = -16.33003897113 +352000 ekin = 2.74923373919408 | erot = 2.76796181793625 | epot = -21.5537134920816 | etot = -16.0365179349512 +353000 ekin = 1.76111836153717 | erot = 2.12255592617518 | epot = -21.5037017999955 | etot = -17.6200275122832 +354000 ekin = 2.29967358188085 | erot = 2.37615363620183 | epot = -21.559257977819 | etot = -16.8834307597364 +355000 ekin = 2.32956787601564 | erot = 2.41406261152025 | epot = -21.5311925684016 | etot = -16.7875620808657 +356000 ekin = 2.99536507165417 | erot = 3.0133786789017 | epot = -21.461213826164 | etot = -15.4524700756081 +357000 ekin = 1.79487551861702 | erot = 2.14781775756832 | epot = -21.4425100027869 | etot = -17.4998167266016 +358000 ekin = 2.06856992699964 | erot = 1.9158505155371 | epot = -21.4597512525557 | etot = -17.475330810019 +359000 ekin = 2.03457633089973 | erot = 2.13725650388114 | epot = -21.434584367242 | etot = -17.2627515324611 +360000 ekin = 2.64289898809605 | erot = 2.45722294398598 | epot = -21.3798303659973 | etot = -16.2797084339152 +361000 ekin = 2.44681633772951 | erot = 2.40323525392197 | epot = -21.4535746870958 | etot = -16.6035230954443 +362000 ekin = 2.27284400709389 | erot = 2.04866562998477 | epot = -21.4444048899961 | etot = -17.1228952529175 +363000 ekin = 3.23945885057604 | erot = 1.79247859381387 | epot = -21.4992698914106 | etot = -16.4673324470207 +364000 ekin = 3.01124200487831 | erot = 2.16495867321708 | epot = -21.5330648567406 | etot = -16.3568641786452 +365000 ekin = 2.51472285580867 | erot = 2.29864111879035 | epot = -21.6252096459669 | etot = -16.8118456713679 +366000 ekin = 2.59356655410022 | erot = 2.21031948632573 | epot = -21.6397726115723 | etot = -16.8358865711464 +367000 ekin = 2.23422490605626 | erot = 1.85375489374336 | epot = -21.7036464131406 | etot = -17.615666613341 +368000 ekin = 2.47747707853682 | erot = 2.36511710555106 | epot = -21.7442459693683 | etot = -16.9016517852804 +369000 ekin = 2.03854183495619 | erot = 2.80790943599038 | epot = -21.829546112742 | etot = -16.9830948417954 +370000 ekin = 2.08495509326204 | erot = 2.15717784784087 | epot = -21.8579547558588 | etot = -17.6158218147559 +371000 ekin = 2.1649158804987 | erot = 2.10731342711637 | epot = -21.750730287247 | etot = -17.4785009796319 +372000 ekin = 1.83416420958724 | erot = 1.90082367490453 | epot = -21.6784224725519 | etot = -17.9434345880602 +373000 ekin = 1.97176482573297 | erot = 1.77796007890949 | epot = -21.6393712386778 | etot = -17.8896463340354 +374000 ekin = 2.89940710658305 | erot = 1.91194262525378 | epot = -21.5337545453636 | etot = -16.7224048135267 +375000 ekin = 2.32339676163341 | erot = 1.92362318361284 | epot = -21.4217091025191 | etot = -17.1746891572728 +376000 ekin = 2.59047552311153 | erot = 2.32394149083979 | epot = -21.4139727856534 | etot = -16.4995557717021 +377000 ekin = 2.24598863840517 | erot = 1.65770205797294 | epot = -21.3405339068232 | etot = -17.4368432104451 +378000 ekin = 2.38351514056703 | erot = 2.54156262207207 | epot = -21.3122380587448 | etot = -16.3871602961057 +379000 ekin = 2.08457212928958 | erot = 2.11819645676889 | epot = -21.2663127721437 | etot = -17.0635441860853 +380000 ekin = 2.62168026009058 | erot = 2.36576073073357 | epot = -21.2469701231192 | etot = -16.259529132295 +381000 ekin = 2.42554871977308 | erot = 2.21588725182519 | epot = -21.2594018196931 | etot = -16.6179658480948 +382000 ekin = 2.04454090532126 | erot = 3.35199327879852 | epot = -21.3507561156204 | etot = -15.9542219315006 +383000 ekin = 2.57756769789846 | erot = 1.58356833947095 | epot = -21.4206473136967 | etot = -17.2595112763272 +384000 ekin = 2.32411392435712 | erot = 2.07034159075996 | epot = -21.425401700327 | etot = -17.03094618521 +385000 ekin = 1.93815279071873 | erot = 3.29970374476252 | epot = -21.4993838182002 | etot = -16.2615272827189 +386000 ekin = 2.10645704249442 | erot = 2.94380940917572 | epot = -21.5050572923383 | etot = -16.4547908406681 +387000 ekin = 2.28625118399721 | erot = 2.404880226949 | epot = -21.4350466670762 | etot = -16.74391525613 +388000 ekin = 2.84183807689895 | erot = 2.72440789072405 | epot = -21.448767296848 | etot = -15.882521329225 +389000 ekin = 3.39750799106372 | erot = 3.08194517695386 | epot = -21.6559630447603 | etot = -15.1765098767427 +390000 ekin = 2.82211920760115 | erot = 2.04880343622589 | epot = -21.7229608878358 | etot = -16.8520382440088 +391000 ekin = 2.25113345866117 | erot = 2.45876014532077 | epot = -21.7793475672488 | etot = -17.0694539632668 +392000 ekin = 2.6777973992177 | erot = 2.75278604715789 | epot = -21.9200377033298 | etot = -16.4894542569542 +393000 ekin = 2.07336639249413 | erot = 1.66102921524042 | epot = -22.0500496423094 | etot = -18.3156540345748 +394000 ekin = 2.1138614951422 | erot = 2.4065490584156 | epot = -22.0647062581752 | etot = -17.5442957046174 +395000 ekin = 2.46967791557607 | erot = 2.46187607744978 | epot = -22.0113006362931 | etot = -17.0797466432672 +396000 ekin = 3.17858061422168 | erot = 1.60030928107608 | epot = -21.9570022338792 | etot = -17.1781123385814 +397000 ekin = 2.37483507726776 | erot = 2.17387816921976 | epot = -21.8769234701935 | etot = -17.3282102237059 +398000 ekin = 2.29815779154461 | erot = 2.2014862703049 | epot = -21.8293641014529 | etot = -17.3297200396034 +399000 ekin = 2.66620669497936 | erot = 2.78316441348845 | epot = -21.7420307764657 | etot = -16.2926596679979 +400000 ekin = 1.8196142363994 | erot = 2.77573291920477 | epot = -21.7225828560707 | etot = -17.1272357004666 +401000 ekin = 2.39347596566753 | erot = 3.11237720134102 | epot = -21.7632198127751 | etot = -16.2573666457665 +402000 ekin = 4.01379092525261 | erot = 3.58756310879361 | epot = -21.6952307126456 | etot = -14.0938766785994 +403000 ekin = 3.64238723358271 | erot = 3.44210139074533 | epot = -21.6932224157202 | etot = -14.6087337913922 +404000 ekin = 2.52116102522202 | erot = 2.99286839639893 | epot = -21.7395466120138 | etot = -16.2255171903929 +405000 ekin = 2.80514548558626 | erot = 3.09807228440149 | epot = -21.809681120553 | etot = -15.9064633505653 +406000 ekin = 2.32696376764902 | erot = 2.03572639782902 | epot = -21.9111381639248 | etot = -17.5484479984468 +407000 ekin = 2.33504128016395 | erot = 1.91320949168965 | epot = -21.9359478399848 | etot = -17.6876970681312 +408000 ekin = 1.90942025822265 | erot = 2.20375631379574 | epot = -21.9849314014528 | etot = -17.8717548294344 +409000 ekin = 1.98818542800297 | erot = 1.95540808206523 | epot = -22.0378349759701 | etot = -18.0942414659019 +410000 ekin = 1.59823476401333 | erot = 1.91272967852491 | epot = -22.0830507565096 | etot = -18.5720863139714 +411000 ekin = 1.87320182179615 | erot = 2.46575148951076 | epot = -22.1911106440468 | etot = -17.8521573327399 +412000 ekin = 2.51909186028136 | erot = 2.65534868642724 | epot = -22.281680067606 | etot = -17.1072395208974 +413000 ekin = 2.80929435327118 | erot = 3.19888285052217 | epot = -22.1907679968741 | etot = -16.1825907930808 +414000 ekin = 2.79014519733558 | erot = 2.7251519541093 | epot = -22.144863024243 | etot = -16.6295658727981 +415000 ekin = 2.46789019087319 | erot = 2.24891720770208 | epot = -22.1977268949425 | etot = -17.4809194963672 +416000 ekin = 3.30766536008866 | erot = 1.55878918639505 | epot = -22.1694878213559 | etot = -17.3030332748722 +417000 ekin = 3.95074944679108 | erot = 2.44780201516577 | epot = -22.1018895242095 | etot = -15.7033380622526 +418000 ekin = 2.77340936693415 | erot = 2.68993840817536 | epot = -21.977327562767 | etot = -16.5139797876575 +419000 ekin = 2.38275203991917 | erot = 2.97769109273478 | epot = -21.9010102007429 | etot = -16.5405670680889 +420000 ekin = 1.80397709765343 | erot = 1.82715488758969 | epot = -21.8849019003165 | etot = -18.2537699150734 +421000 ekin = 1.35294173647286 | erot = 1.7746327595132 | epot = -21.8324727162455 | etot = -18.7048982202595 +422000 ekin = 1.39101035408781 | erot = 2.74626781088313 | epot = -21.8922044238521 | etot = -17.7549262588811 +423000 ekin = 1.58313118355036 | erot = 3.0798858727609 | epot = -21.9303489156376 | etot = -17.2673318593263 +424000 ekin = 2.38308976422853 | erot = 2.0290563283423 | epot = -22.0003513420112 | etot = -17.5882052494403 +425000 ekin = 2.32292982636642 | erot = 2.54472792699355 | epot = -22.0461884305753 | etot = -17.1785306772154 +426000 ekin = 2.07274921207622 | erot = 3.12068562025985 | epot = -21.9899604929779 | etot = -16.7965256606419 +427000 ekin = 2.16499158921497 | erot = 2.43609860560844 | epot = -21.883756502818 | etot = -17.2826663079946 +428000 ekin = 1.81001230881454 | erot = 1.6518491031194 | epot = -21.8651168729134 | etot = -18.4032554609795 +429000 ekin = 1.67080799563552 | erot = 2.55829004033943 | epot = -21.823203822061 | etot = -17.5941057860861 +430000 ekin = 2.68658781224627 | erot = 2.8591925337156 | epot = -21.8545360487503 | etot = -16.3087557027885 +431000 ekin = 2.77334901985549 | erot = 1.57746917070686 | epot = -21.8360353910944 | etot = -17.485217200532 +432000 ekin = 2.50244674166436 | erot = 1.60779258881598 | epot = -21.7381087453319 | etot = -17.6278694148516 +433000 ekin = 1.85649371322473 | erot = 2.4917335891794 | epot = -21.7919912827364 | etot = -17.4437639803323 +434000 ekin = 2.89302367450635 | erot = 2.7989004560269 | epot = -21.923157505168 | etot = -16.2312333746348 +435000 ekin = 3.67647442700572 | erot = 1.38588132381276 | epot = -22.1019777057281 | etot = -17.0396219549097 +436000 ekin = 3.05510329104703 | erot = 2.00142902882896 | epot = -22.1034257027066 | etot = -17.0468933828306 +437000 ekin = 3.2334117289381 | erot = 1.78346855436481 | epot = -22.1137020887251 | etot = -17.0968218054222 +438000 ekin = 2.86378458795303 | erot = 1.84588842157479 | epot = -22.072414124752 | etot = -17.3627411152242 +439000 ekin = 2.41407153953135 | erot = 2.70066632790346 | epot = -22.0535011599236 | etot = -16.9387632924888 +440000 ekin = 2.22110309163132 | erot = 3.0167468581899 | epot = -22.0773629228072 | etot = -16.839512972986 +441000 ekin = 2.8952003347941 | erot = 2.87911130379518 | epot = -22.2098492363511 | etot = -16.4355375977618 +442000 ekin = 2.05598301233622 | erot = 1.73562369066667 | epot = -22.2689079268812 | etot = -18.4773012238783 +443000 ekin = 1.86650631344267 | erot = 2.00816178040311 | epot = -22.3072964279925 | etot = -18.4326283341467 +444000 ekin = 2.06088560705618 | erot = 2.15265011198712 | epot = -22.3186686701219 | etot = -18.1051329510786 +445000 ekin = 2.10029110633057 | erot = 2.2800331405132 | epot = -22.3739249314238 | etot = -17.9936006845801 +446000 ekin = 2.42121462246176 | erot = 2.85365097104764 | epot = -22.4030820729314 | etot = -17.128216479422 +447000 ekin = 2.19905370994782 | erot = 2.98216231903379 | epot = -22.4760062523442 | etot = -17.2947902233625 +448000 ekin = 2.35344530580996 | erot = 2.94496431571713 | epot = -22.4927466941727 | etot = -17.1943370726456 +449000 ekin = 2.39032460069844 | erot = 2.92889137252356 | epot = -22.5027878081879 | etot = -17.1835718349659 +450000 ekin = 1.87543018481826 | erot = 1.69603328668916 | epot = -22.4562462785528 | etot = -18.8847828070454 +451000 ekin = 2.01850498861611 | erot = 1.92812989993404 | epot = -22.4817672986218 | etot = -18.5351324100716 +452000 ekin = 1.36652609658347 | erot = 1.87105620810406 | epot = -22.4501755877893 | etot = -19.2125932831018 +453000 ekin = 2.0599225820261 | erot = 2.56027964608567 | epot = -22.2765869721545 | etot = -17.6563847440428 +454000 ekin = 1.47421749728914 | erot = 2.19120144206327 | epot = -22.1381671023588 | etot = -18.4727481630064 +455000 ekin = 1.65550022307771 | erot = 2.72165814308168 | epot = -21.9904394751434 | etot = -17.613281108984 +456000 ekin = 2.34827062603187 | erot = 2.00722438151074 | epot = -21.9105114729144 | etot = -17.5550164653718 +457000 ekin = 2.01338249991754 | erot = 2.37170378033695 | epot = -21.8819790372449 | etot = -17.4968927569904 +458000 ekin = 1.72815421955305 | erot = 2.26329746701056 | epot = -21.9116044050661 | etot = -17.9201527185024 +459000 ekin = 2.48347398227002 | erot = 2.32376196929941 | epot = -21.9949404038568 | etot = -17.1877044522874 +460000 ekin = 2.18770854699575 | erot = 2.00081662918322 | epot = -21.9585322440375 | etot = -17.7700070678586 +461000 ekin = 2.27716435663744 | erot = 2.9019565626907 | epot = -21.8877682177659 | etot = -16.7086472984378 +462000 ekin = 2.61244889701715 | erot = 1.79757533309513 | epot = -21.9143949779912 | etot = -17.5043707478789 +463000 ekin = 2.55684814656524 | erot = 3.31200610027657 | epot = -21.8497749242034 | etot = -15.9809206773616 +464000 ekin = 2.15312235839157 | erot = 2.38947690136822 | epot = -21.7825241097983 | etot = -17.2399248500385 +465000 ekin = 2.5257577253008 | erot = 3.61331808321477 | epot = -21.70727052519 | etot = -15.5681947166744 +466000 ekin = 1.97943618964772 | erot = 2.88688528337621 | epot = -21.7222514097774 | etot = -16.8559299367535 +467000 ekin = 1.62882257493983 | erot = 2.60892282315519 | epot = -21.8080861041928 | etot = -17.5703407060978 +468000 ekin = 1.09823854644375 | erot = 3.35073251937299 | epot = -21.8523811012329 | etot = -17.4034100354162 +469000 ekin = 1.70229597385131 | erot = 2.7588984072639 | epot = -21.8665756757502 | etot = -17.405381294635 +470000 ekin = 1.85844768422772 | erot = 2.8706546217625 | epot = -21.9036130079376 | etot = -17.1745107019474 +471000 ekin = 2.74399539924327 | erot = 2.34943354955083 | epot = -21.9543989717239 | etot = -16.8609700229298 +472000 ekin = 2.7182617922689 | erot = 2.13581917182001 | epot = -22.0449294707038 | etot = -17.1908485066149 +473000 ekin = 2.29380642077304 | erot = 2.07595163501546 | epot = -22.0706135180041 | etot = -17.7008554622156 +474000 ekin = 2.22690782122656 | erot = 2.1647059901395 | epot = -22.0704871162386 | etot = -17.6788733048726 +475000 ekin = 2.4978679533329 | erot = 2.09510196885223 | epot = -22.0509742163569 | etot = -17.4580042941718 +476000 ekin = 2.20264299239668 | erot = 1.76757923556403 | epot = -21.9427521555982 | etot = -17.9725299276375 +477000 ekin = 2.45872237399503 | erot = 2.38426997478539 | epot = -21.9051474088983 | etot = -17.0621550601178 +478000 ekin = 1.89905964030889 | erot = 2.04864356713722 | epot = -21.9114508304737 | etot = -17.9637476230276 +479000 ekin = 2.27133902137491 | erot = 3.08755197682257 | epot = -21.8872829373266 | etot = -16.5283919391291 +480000 ekin = 1.67015605151468 | erot = 2.76560365045837 | epot = -21.8968158425889 | etot = -17.4610561406158 +481000 ekin = 1.81882995680354 | erot = 2.94136105971067 | epot = -21.8571304925407 | etot = -17.0969394760265 +482000 ekin = 2.15305069632653 | erot = 2.07327897823918 | epot = -21.8152992914385 | etot = -17.5889696168728 +483000 ekin = 1.50004535981758 | erot = 1.99364343935404 | epot = -21.7843644990947 | etot = -18.2906756999231 +484000 ekin = 1.85234844255529 | erot = 2.34000231202781 | epot = -21.8614293841666 | etot = -17.6690786295835 +485000 ekin = 1.64682178328831 | erot = 2.50437862576679 | epot = -21.8969405008956 | etot = -17.7457400918405 +486000 ekin = 1.86104257115938 | erot = 2.15995925522771 | epot = -21.8879397421696 | etot = -17.8669379157825 +487000 ekin = 2.34639026339217 | erot = 3.11622773972825 | epot = -21.9707194220382 | etot = -16.5081014189178 +488000 ekin = 2.27484994031488 | erot = 3.28147617368226 | epot = -21.9426475486812 | etot = -16.3863214346841 +489000 ekin = 2.38811933287365 | erot = 2.56070014238266 | epot = -21.8600861168089 | etot = -16.9112666415526 +490000 ekin = 2.12976254880773 | erot = 3.54525746010289 | epot = -21.7617637919249 | etot = -16.0867437830143 +491000 ekin = 2.20850764560417 | erot = 2.48919239454317 | epot = -21.6468680069132 | etot = -16.9491679667658 +492000 ekin = 2.43957739853024 | erot = 2.76323186690378 | epot = -21.6230951653168 | etot = -16.4202858998828 +493000 ekin = 1.79391622496105 | erot = 2.29052518470042 | epot = -21.6945975278841 | etot = -17.6101561182226 +494000 ekin = 2.11542949642227 | erot = 3.01313865872481 | epot = -21.7637004472039 | etot = -16.6351322920568 +495000 ekin = 2.1568591957283 | erot = 2.49005677705245 | epot = -21.8783556810053 | etot = -17.2314397082246 +496000 ekin = 2.06037552826019 | erot = 2.60698629104699 | epot = -21.9276220332962 | etot = -17.260260213989 +497000 ekin = 2.52228141248763 | erot = 1.710130192768 | epot = -21.8769629373864 | etot = -17.6445513321307 +498000 ekin = 2.15394500805411 | erot = 1.78777085700022 | epot = -21.8243748366056 | etot = -17.8826589715513 +499000 ekin = 3.01296343053108 | erot = 1.73934813146708 | epot = -21.8392632680439 | etot = -17.0869517060458 +500000 ekin = 2.76642119718551 | erot = 2.50182215373002 | epot = -21.830671988603 | etot = -16.5624286376875 +501000 ekin = 2.69367571720338 | erot = 2.99042817784739 | epot = -21.7039103667138 | etot = -16.0198064716631 +502000 ekin = 1.91666556639459 | erot = 3.89815239299714 | epot = -21.5845300715443 | etot = -15.7697121121525 +503000 ekin = 1.80513448090424 | erot = 2.94463129244922 | epot = -21.408846856306 | etot = -16.6590810829525 +504000 ekin = 1.70082883689617 | erot = 3.04312463877848 | epot = -21.3315058298563 | etot = -16.5875523541817 +505000 ekin = 2.75953000022913 | erot = 2.14635942194519 | epot = -21.3525103549444 | etot = -16.4466209327701 +506000 ekin = 2.29728093923375 | erot = 2.04403144683579 | epot = -21.3794572010067 | etot = -17.0381448149372 +507000 ekin = 3.17636857959624 | erot = 2.42164349794529 | epot = -21.4731108320934 | etot = -15.8750987545519 +508000 ekin = 2.53590109429522 | erot = 2.52790695399208 | epot = -21.6300410847596 | etot = -16.5662330364723 +509000 ekin = 2.12748393236722 | erot = 2.83071060777933 | epot = -21.7781347526393 | etot = -16.8199402124927 +510000 ekin = 2.16138023827908 | erot = 1.44739524871434 | epot = -21.8661383228762 | etot = -18.2573628358828 +511000 ekin = 2.5432337386743 | erot = 2.77108674378182 | epot = -21.9670096484361 | etot = -16.65268916598 +512000 ekin = 2.32820226144235 | erot = 2.8042493163404 | epot = -22.0177071813425 | etot = -16.8852556035598 +513000 ekin = 2.47700215188743 | erot = 2.17127792631492 | epot = -22.0110285387343 | etot = -17.3627484605319 +514000 ekin = 2.76651136580707 | erot = 2.55680467976047 | epot = -22.0909970005814 | etot = -16.7676809550138 +515000 ekin = 2.5202331965388 | erot = 1.82499891391154 | epot = -22.1712715169565 | etot = -17.8260394065062 +516000 ekin = 2.81741012640848 | erot = 2.22255273815334 | epot = -22.2621950124766 | etot = -17.2222321479148 +517000 ekin = 2.03287831599844 | erot = 2.04932227860395 | epot = -22.2794486174447 | etot = -18.1972480228423 +518000 ekin = 2.18753527424292 | erot = 2.76011341951323 | epot = -22.2667176836093 | etot = -17.3190689898532 +519000 ekin = 2.23127004412533 | erot = 2.23036422155453 | epot = -22.3641437250361 | etot = -17.9025094593562 +520000 ekin = 1.88835704965194 | erot = 2.20137678015021 | epot = -22.4547788180201 | etot = -18.365044988218 +521000 ekin = 2.57911594310157 | erot = 1.87216207270883 | epot = -22.6071563154982 | etot = -18.1558782996878 +522000 ekin = 3.47551915105823 | erot = 1.7762374523623 | epot = -22.6852629490162 | etot = -17.4335063455956 +523000 ekin = 2.84545293485784 | erot = 2.47507537559667 | epot = -22.727728352182 | etot = -17.4072000417275 +524000 ekin = 2.40278895519472 | erot = 2.37529684497552 | epot = -22.6643160930411 | etot = -17.8862302928709 +525000 ekin = 1.59507033575009 | erot = 2.61508341973268 | epot = -22.5633164974795 | etot = -18.3531627419968 +526000 ekin = 1.67007684014044 | erot = 1.59545284095808 | epot = -22.511319978416 | etot = -19.2457902973175 +527000 ekin = 2.19667533945247 | erot = 1.93330231246752 | epot = -22.4181345854017 | etot = -18.2881569334817 +528000 ekin = 2.6386695788743 | erot = 2.84200507572115 | epot = -22.4271496272375 | etot = -16.946474972642 +529000 ekin = 2.71685924097597 | erot = 3.01195511036354 | epot = -22.4607209136928 | etot = -16.7319065623533 +530000 ekin = 2.59646038482582 | erot = 2.1317692819235 | epot = -22.3209630404852 | etot = -17.5927333737358 +531000 ekin = 2.96818211550215 | erot = 2.35836906019033 | epot = -22.2240561584028 | etot = -16.8975049827103 +532000 ekin = 2.54400448114086 | erot = 2.32266423688292 | epot = -22.2383323718678 | etot = -17.3716636538441 +533000 ekin = 2.47235456553948 | erot = 2.96337386592411 | epot = -22.2434312615742 | etot = -16.8077028301106 +534000 ekin = 2.104894788263 | erot = 2.03894640697441 | epot = -22.2624131617689 | etot = -18.1185719665315 +535000 ekin = 3.76811893478762 | erot = 2.64694643296526 | epot = -22.2342741399369 | etot = -15.819208772184 +536000 ekin = 2.78932048770646 | erot = 1.95046774407585 | epot = -22.1710588414062 | etot = -17.4312706096239 +537000 ekin = 2.84547413963846 | erot = 2.6235440651257 | epot = -22.0792539675812 | etot = -16.610235762817 +538000 ekin = 2.67615418297317 | erot = 2.08962546790895 | epot = -21.9560559397441 | etot = -17.190276288862 +539000 ekin = 2.73041224389434 | erot = 2.35761678189143 | epot = -22.0360310245606 | etot = -16.9480019987748 +540000 ekin = 2.45513520817505 | erot = 2.4980712479617 | epot = -22.1997448500024 | etot = -17.2465383938656 +541000 ekin = 3.48268229748523 | erot = 2.77797330372245 | epot = -22.2939060084685 | etot = -16.0332504072608 +542000 ekin = 2.48960436886327 | erot = 2.87332479229809 | epot = -22.3004887690915 | etot = -16.9375596079301 +543000 ekin = 2.34699181381528 | erot = 2.86167842257193 | epot = -22.3027783678197 | etot = -17.0941081314325 +544000 ekin = 2.22918134297116 | erot = 1.4682792461716 | epot = -22.2757921511235 | etot = -18.5783315619807 +545000 ekin = 2.45393652663684 | erot = 2.14178562937392 | epot = -22.2696521197313 | etot = -17.6739299637206 +546000 ekin = 1.98434977645849 | erot = 2.24144093113159 | epot = -22.232171992891 | etot = -18.0063812853009 +547000 ekin = 2.56230350196472 | erot = 1.8957462591202 | epot = -22.2013923967025 | etot = -17.7433426356176 +548000 ekin = 1.72907614338158 | erot = 1.64127030305735 | epot = -22.1897325934373 | etot = -18.8193861469984 +549000 ekin = 1.95696682165776 | erot = 2.64539988943055 | epot = -22.3281210018679 | etot = -17.7257542907796 +550000 ekin = 1.80672944936439 | erot = 1.58554489058937 | epot = -22.4379557312283 | etot = -19.0456813912745 +551000 ekin = 2.19785864069661 | erot = 2.26344341600386 | epot = -22.4944444264338 | etot = -18.0331423697333 +552000 ekin = 2.074442528674 | erot = 2.49246441473273 | epot = -22.5313734934249 | etot = -17.9644665500182 +553000 ekin = 2.94841939583913 | erot = 2.1230978630074 | epot = -22.5870982488507 | etot = -17.5155809900042 +554000 ekin = 2.86687820100223 | erot = 1.9428729838172 | epot = -22.755332978123 | etot = -17.9455817933036 +555000 ekin = 2.43102414091851 | erot = 2.28708167460996 | epot = -22.8409516497233 | etot = -18.1228458341949 +556000 ekin = 2.31020008885682 | erot = 2.55815314755913 | epot = -22.8777743355338 | etot = -18.0094210991179 +557000 ekin = 2.81359485404958 | erot = 1.42586137655665 | epot = -22.93912738 | etot = -18.6996711493938 +558000 ekin = 2.7970970853355 | erot = 1.99545051650404 | epot = -22.9823826800611 | etot = -18.1898350782216 +559000 ekin = 3.34842854089643 | erot = 2.30939572175805 | epot = -23.0558646505447 | etot = -17.3980403878902 +560000 ekin = 3.12583165184862 | erot = 2.33613566970363 | epot = -23.0537007225862 | etot = -17.591733401034 +561000 ekin = 2.9127609673679 | erot = 2.07459481236913 | epot = -22.982260765434 | etot = -17.994904985697 +562000 ekin = 3.33017095598494 | erot = 2.52215992853225 | epot = -22.8889363116257 | etot = -17.0366054271086 +563000 ekin = 2.70200701416854 | erot = 1.64770113379199 | epot = -22.8712722594835 | etot = -18.521564111523 +564000 ekin = 2.82953631474813 | erot = 2.52900560163798 | epot = -22.8387855460795 | etot = -17.4802436296934 +565000 ekin = 2.67999888917708 | erot = 2.05091800967453 | epot = -22.7937507048715 | etot = -18.0628338060199 +566000 ekin = 2.32986557500305 | erot = 2.16379904557213 | epot = -22.8028233873669 | etot = -18.3091587667917 +567000 ekin = 1.92319601586312 | erot = 2.83258522428556 | epot = -22.7588270107033 | etot = -18.0030457705546 +568000 ekin = 2.1767237164987 | erot = 2.23391201707386 | epot = -22.7857243432792 | etot = -18.3750886097066 +569000 ekin = 2.44197408396629 | erot = 2.6515953630557 | epot = -22.7197314796374 | etot = -17.6261620326154 +570000 ekin = 2.43177406209051 | erot = 1.89764945519458 | epot = -22.6963472615904 | etot = -18.3669237443054 +571000 ekin = 2.86160521289847 | erot = 2.96804382024775 | epot = -22.6961835038031 | etot = -16.8665344706569 +572000 ekin = 1.92662919536387 | erot = 3.79135909534691 | epot = -22.6587081618987 | etot = -16.940719871188 +573000 ekin = 2.40137439242946 | erot = 2.29982613356341 | epot = -22.6365074046858 | etot = -17.935306878693 +574000 ekin = 1.68882589350908 | erot = 2.3209740449249 | epot = -22.6783832960445 | etot = -18.6685833576105 +575000 ekin = 1.85490665091732 | erot = 1.8564080891142 | epot = -22.7444448136904 | etot = -19.0331300736588 +576000 ekin = 3.24775679594035 | erot = 2.9556926821431 | epot = -22.6991990620437 | etot = -16.4957495839603 +577000 ekin = 2.89423151645282 | erot = 2.87486712706735 | epot = -22.628436560802 | etot = -16.8593379172818 +578000 ekin = 2.4046091667757 | erot = 2.78216711024699 | epot = -22.4348874817265 | etot = -17.2481112047039 +579000 ekin = 2.40580528046576 | erot = 1.9955781448253 | epot = -22.288913673667 | etot = -17.887530248376 +580000 ekin = 2.69817090358906 | erot = 1.94741864170502 | epot = -22.1754486864787 | etot = -17.5298591411846 +581000 ekin = 2.06309668646281 | erot = 2.97621367011722 | epot = -22.0670098600828 | etot = -17.0276995035027 +582000 ekin = 2.33869527454826 | erot = 3.07898324506955 | epot = -21.9478320300713 | etot = -16.5301535104535 +583000 ekin = 2.23428959741495 | erot = 2.68476693088864 | epot = -21.837983720672 | etot = -16.9189271923684 +584000 ekin = 2.94321016295282 | erot = 2.59995039730549 | epot = -21.7517635625832 | etot = -16.2086030023248 +585000 ekin = 2.36063475490835 | erot = 2.49112677628938 | epot = -21.7173359488816 | etot = -16.8655744176839 +586000 ekin = 3.56583702163525 | erot = 2.02487858259688 | epot = -21.7707868137138 | etot = -16.1800712094817 +587000 ekin = 3.53727585853243 | erot = 1.9725893265202 | epot = -21.7665121756112 | etot = -16.2566469905585 +588000 ekin = 2.82339556293757 | erot = 1.59340504807046 | epot = -21.7545319340972 | etot = -17.3377313230892 +589000 ekin = 2.31627310139818 | erot = 2.20582604523299 | epot = -21.8199173705563 | etot = -17.2978182239252 +590000 ekin = 2.57616671531331 | erot = 1.72768273328208 | epot = -21.8427138199642 | etot = -17.5388643713688 +591000 ekin = 1.91473306171853 | erot = 3.80604384238379 | epot = -21.9351393124187 | etot = -16.2143624083164 +592000 ekin = 2.11222958764659 | erot = 2.84208333850205 | epot = -21.9639458839076 | etot = -17.0096329577589 +593000 ekin = 1.66462149590471 | erot = 2.46217253451014 | epot = -21.9921445323971 | etot = -17.8653505019822 +594000 ekin = 1.86314045588476 | erot = 2.37275936142268 | epot = -22.1149191228505 | etot = -17.879019305543 +595000 ekin = 1.6397125755004 | erot = 2.1497024679856 | epot = -22.2960530768755 | etot = -18.5066380333895 +596000 ekin = 1.86247376576131 | erot = 1.5693809542787 | epot = -22.4014957466218 | etot = -18.9696410265818 +597000 ekin = 2.210739014067 | erot = 2.3087175693751 | epot = -22.4599242604733 | etot = -17.9404676770312 +598000 ekin = 1.8660134932493 | erot = 3.02311727399809 | epot = -22.5165298316334 | etot = -17.627399064386 +599000 ekin = 2.86271635930755 | erot = 2.19928854437227 | epot = -22.536599708025 | etot = -17.4745948043452 +600000 ekin = 2.65062163067179 | erot = 2.14533898812782 | epot = -22.4620537969303 | etot = -17.6660931781307 +601000 ekin = 2.97018864875202 | erot = 3.19824090103877 | epot = -22.3271949752462 | etot = -16.1587654254554 +602000 ekin = 2.93416893709001 | erot = 2.68627449040958 | epot = -22.2245183728173 | etot = -16.6040749453177 +603000 ekin = 2.5987545006459 | erot = 2.71301833029982 | epot = -22.1705323477201 | etot = -16.8587595167744 +604000 ekin = 1.79059859762797 | erot = 2.11515305424796 | epot = -22.1931056020217 | etot = -18.2873539501458 +605000 ekin = 1.82914051863723 | erot = 2.27656979248766 | epot = -22.2183915784731 | etot = -18.1126812673482 +606000 ekin = 2.33864125390345 | erot = 2.204164937778 | epot = -22.1617656383863 | etot = -17.6189594467048 +607000 ekin = 2.72666217259876 | erot = 2.97710334336218 | epot = -22.1572786906588 | etot = -16.4535131746978 +608000 ekin = 2.45226937954678 | erot = 2.41232790919959 | epot = -22.1263051367364 | etot = -17.2617078479901 +609000 ekin = 1.91032127854288 | erot = 2.62712516529567 | epot = -22.0127581830193 | etot = -17.4753117391807 +610000 ekin = 3.01319055031108 | erot = 2.17098104720965 | epot = -21.930499629869 | etot = -16.7463280323483 +611000 ekin = 2.44410994437293 | erot = 2.75159061185424 | epot = -21.9258193850468 | etot = -16.7301188288197 +612000 ekin = 2.50271115837174 | erot = 2.16817640692169 | epot = -21.9676183236645 | etot = -17.2967307583711 +613000 ekin = 3.01842230632868 | erot = 2.12784419676567 | epot = -22.0277467117807 | etot = -16.8814802086864 +614000 ekin = 2.25331711369829 | erot = 2.99334048390158 | epot = -22.0701464667307 | etot = -16.8234888691309 +615000 ekin = 1.66376443031995 | erot = 2.63613776051569 | epot = -21.9985978951916 | etot = -17.698695704356 +616000 ekin = 1.89454248699046 | erot = 2.87318355169532 | epot = -22.0041678369046 | etot = -17.2364417982189 +617000 ekin = 2.14789714287838 | erot = 2.51249074123957 | epot = -22.0251474680604 | etot = -17.3647595839425 +618000 ekin = 3.11174934178844 | erot = 2.74374306269141 | epot = -21.980284295602 | etot = -16.1247918911221 +619000 ekin = 3.41036213968179 | erot = 2.10616794159728 | epot = -21.9557959924962 | etot = -16.4392659112171 +620000 ekin = 4.28430989238205 | erot = 2.19572475327593 | epot = -21.9033881020935 | etot = -15.4233534564355 +621000 ekin = 3.095687767491 | erot = 2.55794040804605 | epot = -21.8286763731363 | etot = -16.1750481975993 +622000 ekin = 2.76030419206697 | erot = 2.60754397958254 | epot = -21.7459002641757 | etot = -16.3780520925262 +623000 ekin = 2.87269212022169 | erot = 2.90401311950186 | epot = -21.5853226709315 | etot = -15.8086174312079 +624000 ekin = 2.01889500087932 | erot = 3.41825755609791 | epot = -21.4095311686242 | etot = -15.972378611647 +625000 ekin = 2.87966631754697 | erot = 2.69115421564283 | epot = -21.2859406043045 | etot = -15.7151200711147 +626000 ekin = 2.56087279949319 | erot = 2.15801254335177 | epot = -21.2329175358055 | etot = -16.5140321929606 +627000 ekin = 2.30197939613517 | erot = 2.40176668957967 | epot = -21.2932794652839 | etot = -16.589533379569 +628000 ekin = 2.23988628353727 | erot = 2.75332535542195 | epot = -21.4558642198861 | etot = -16.4626525809268 +629000 ekin = 2.20891060851904 | erot = 1.97036896055006 | epot = -21.6109313731644 | etot = -17.4316518040953 +630000 ekin = 2.48711004105954 | erot = 2.14055508379566 | epot = -21.6286281269545 | etot = -17.0009630020993 +631000 ekin = 2.05035510102044 | erot = 1.78519131042561 | epot = -21.633635046353 | etot = -17.798088634907 +632000 ekin = 1.65439924450982 | erot = 3.28310987077496 | epot = -21.6999899301469 | etot = -16.7624808148621 +633000 ekin = 2.34657988531209 | erot = 2.34109631044869 | epot = -21.8317647703271 | etot = -17.1440885745664 +634000 ekin = 2.31570267703931 | erot = 2.471293173825 | epot = -21.8814211467029 | etot = -17.0944252958386 +635000 ekin = 1.99068848818427 | erot = 3.35493927676214 | epot = -21.9111632351734 | etot = -16.565535470227 +636000 ekin = 2.5015676385862 | erot = 2.48847742334419 | epot = -21.8752689055209 | etot = -16.8852238435905 +637000 ekin = 2.76558055064046 | erot = 2.80410341825293 | epot = -21.7874464522772 | etot = -16.2177624833838 +638000 ekin = 2.45488734924466 | erot = 2.81516363335622 | epot = -21.897362338598 | etot = -16.6273113559971 +639000 ekin = 1.89221088715375 | erot = 2.13319565970052 | epot = -21.932098303477 | etot = -17.9066917566227 +640000 ekin = 2.12173400886946 | erot = 3.32302167857403 | epot = -21.8808288554836 | etot = -16.4360731680401 +641000 ekin = 2.09554541112562 | erot = 2.23098450754968 | epot = -21.9203390995502 | etot = -17.5938091808749 +642000 ekin = 2.28696138506763 | erot = 2.67378976619349 | epot = -21.9723604262128 | etot = -17.0116092749517 +643000 ekin = 2.74450005384908 | erot = 2.20403941809548 | epot = -21.9235240791533 | etot = -16.9749846072088 +644000 ekin = 2.87909523138453 | erot = 3.40688779630214 | epot = -21.9417833997402 | etot = -15.6558003720535 +645000 ekin = 2.38284095628021 | erot = 2.10846397463902 | epot = -21.8306349073152 | etot = -17.339329976396 +646000 ekin = 2.68568471833193 | erot = 1.8085210536706 | epot = -21.6853054888873 | etot = -17.1910997168848 +647000 ekin = 2.44462012552757 | erot = 2.00446720103467 | epot = -21.4974635292911 | etot = -17.0483762027288 +648000 ekin = 2.22150753159449 | erot = 1.69679185313772 | epot = -21.5947311257684 | etot = -17.6764317410362 +649000 ekin = 2.55943952639507 | erot = 1.77203724563615 | epot = -22.016770390185 | etot = -17.6852936181538 +650000 ekin = 2.7234725572106 | erot = 2.20418229003755 | epot = -22.1594214535889 | etot = -17.2317666063407 +651000 ekin = 2.25383373914402 | erot = 3.26326768595798 | epot = -22.2274805933885 | etot = -16.7103791682865 +652000 ekin = 2.35810253390822 | erot = 2.29591208392313 | epot = -22.2332195197311 | etot = -17.5792049018997 +653000 ekin = 2.06421004499471 | erot = 2.1417184547457 | epot = -22.2265612208312 | etot = -18.0206327210908 +654000 ekin = 2.30460304373657 | erot = 1.85567946278894 | epot = -22.2521914868228 | etot = -18.0919089802973 +655000 ekin = 2.11188824015111 | erot = 1.79072614414006 | epot = -22.2262193909715 | etot = -18.3236050066803 +656000 ekin = 2.44561836830367 | erot = 2.32567811025775 | epot = -22.1872376286341 | etot = -17.4159411500727 +657000 ekin = 2.45751083141108 | erot = 2.86439216413734 | epot = -22.1805503246548 | etot = -16.8586473291064 +658000 ekin = 2.49955432693124 | erot = 2.85472680235227 | epot = -22.1390040132353 | etot = -16.7847228839518 +659000 ekin = 3.37980090980363 | erot = 2.77552992994233 | epot = -21.9898923341708 | etot = -15.8345614944249 +660000 ekin = 2.6941462621918 | erot = 1.99094454704574 | epot = -21.839770569098 | etot = -17.1546797598605 +661000 ekin = 2.21049176877594 | erot = 2.52393650500608 | epot = -21.6857326790217 | etot = -16.9513044052397 +662000 ekin = 2.06962867519899 | erot = 2.53976085175021 | epot = -21.6239147287108 | etot = -17.0145252017616 +663000 ekin = 2.27770295544224 | erot = 2.30124717941155 | epot = -21.5870186127932 | etot = -17.0080684779394 +664000 ekin = 2.39061717453214 | erot = 1.87616423363735 | epot = -21.4930500427881 | etot = -17.2262686346187 +665000 ekin = 2.66924405123179 | erot = 2.29240983153227 | epot = -21.4402310096658 | etot = -16.4785771269017 +666000 ekin = 1.66318176263893 | erot = 2.30827907651666 | epot = -21.3477804932103 | etot = -17.3763196540548 +667000 ekin = 1.65573830146343 | erot = 2.8261361193353 | epot = -21.2651811028886 | etot = -16.7833066820899 +668000 ekin = 2.50126196238916 | erot = 3.29062396521939 | epot = -21.1310768281354 | etot = -15.3391909005269 +669000 ekin = 1.61008562219097 | erot = 2.65727107854378 | epot = -21.0513800034042 | etot = -16.7840233026694 +670000 ekin = 2.21851826153844 | erot = 2.60770568109394 | epot = -20.9727942140714 | etot = -16.146570271439 +671000 ekin = 2.25905318343359 | erot = 2.15965495575029 | epot = -20.920836534986 | etot = -16.5021283958021 +672000 ekin = 1.93426342346647 | erot = 1.65365047668441 | epot = -20.8333028169839 | etot = -17.245388916833 +673000 ekin = 1.880896686753 | erot = 2.07483128120029 | epot = -20.79952620348 | etot = -16.8437982355267 +674000 ekin = 2.06783468057301 | erot = 2.16234064938726 | epot = -20.8176950919606 | etot = -16.5875197620003 +675000 ekin = 2.03952283590142 | erot = 2.48129689359269 | epot = -20.8297865902612 | etot = -16.3089668607671 +676000 ekin = 2.44687523374789 | erot = 2.77932995735251 | epot = -20.8513819036485 | etot = -15.6251767125481 +677000 ekin = 2.18851088067448 | erot = 2.6192892566419 | epot = -20.8589021998565 | etot = -16.0511020625401 +678000 ekin = 2.13451298865477 | erot = 2.78742961560772 | epot = -20.7380850837789 | etot = -15.8161424795164 +679000 ekin = 2.15556981522704 | erot = 2.17593910434841 | epot = -20.629255081746 | etot = -16.2977461621706 +680000 ekin = 2.0771745141444 | erot = 2.68436897198806 | epot = -20.6512705044545 | etot = -15.889727018322 +681000 ekin = 2.16836766753576 | erot = 1.82666294843077 | epot = -20.7392652191906 | etot = -16.744234603224 +682000 ekin = 3.01810965188601 | erot = 2.39774897550361 | epot = -20.7185667085479 | etot = -15.3027080811583 +683000 ekin = 2.84169666492797 | erot = 2.09885122074905 | epot = -20.7261705834808 | etot = -15.7856226978037 +684000 ekin = 1.9625035286937 | erot = 2.99543980855394 | epot = -20.7697045673731 | etot = -15.8117612301254 +685000 ekin = 1.50086016290167 | erot = 2.04478648729578 | epot = -20.7788952528481 | etot = -17.2332486026506 +686000 ekin = 2.3009298353038 | erot = 2.55442118756325 | epot = -20.7673358731011 | etot = -15.9119848502341 +687000 ekin = 1.86053862979306 | erot = 2.84846934037481 | epot = -20.7009117540898 | etot = -15.9919037839219 +688000 ekin = 2.56859020075852 | erot = 2.23263295871676 | epot = -20.6563366249257 | etot = -15.8551134654504 +689000 ekin = 2.7493014170063 | erot = 2.68327386026116 | epot = -20.8092642099637 | etot = -15.3766889326963 +690000 ekin = 2.67477310841297 | erot = 2.52397256899153 | epot = -21.0730303416649 | etot = -15.8742846642604 +691000 ekin = 2.28465281003006 | erot = 2.52273866559282 | epot = -21.2401157605126 | etot = -16.4327242848897 +692000 ekin = 2.42087744380444 | erot = 3.24812320332686 | epot = -21.2665776826931 | etot = -15.5975770355618 +693000 ekin = 2.37642605279041 | erot = 2.99546830568891 | epot = -21.3330277418611 | etot = -15.9611333833818 +694000 ekin = 2.69750178365984 | erot = 2.53085866970816 | epot = -21.521485598392 | etot = -16.293125145024 +695000 ekin = 2.49230316198816 | erot = 1.18105864485318 | epot = -21.6959912399269 | etot = -18.0226294330856 +696000 ekin = 1.86075498586631 | erot = 1.46501529683133 | epot = -21.6808441671222 | etot = -18.3550738844245 +697000 ekin = 2.40460770445908 | erot = 2.10461647488794 | epot = -21.7143559347048 | etot = -17.2051317553578 +698000 ekin = 2.32098148261586 | erot = 1.91506962097515 | epot = -21.7787361369849 | etot = -17.5426850333939 +699000 ekin = 2.44943497732062 | erot = 2.56143482106644 | epot = -21.7638026578475 | etot = -16.7529328594605 +700000 ekin = 2.13119890669415 | erot = 2.28802336161954 | epot = -21.6714710604343 | etot = -17.2522487921206 +701000 ekin = 2.15013169314239 | erot = 2.18565847708907 | epot = -21.5488216255628 | etot = -17.2130314553313 +702000 ekin = 1.57482438035702 | erot = 1.99931097090508 | epot = -21.5047640382371 | etot = -17.930628686975 +703000 ekin = 2.08829522236785 | erot = 2.17557396869524 | epot = -21.5242713758434 | etot = -17.2604021847803 +704000 ekin = 2.82144699483839 | erot = 1.94479401958833 | epot = -21.5462466947694 | etot = -16.7800056803427 +705000 ekin = 2.81019786745821 | erot = 2.16662483548889 | epot = -21.497690476826 | etot = -16.5208677738789 +706000 ekin = 1.97639068263159 | erot = 2.31468002405233 | epot = -21.494117475981 | etot = -17.2030467692971 +707000 ekin = 1.90740387464487 | erot = 2.04436544372037 | epot = -21.5505486138142 | etot = -17.5987792954489 +708000 ekin = 2.4927128838246 | erot = 2.15829540621563 | epot = -21.5728746117359 | etot = -16.9218663216957 +709000 ekin = 2.89296518644075 | erot = 2.58120965850485 | epot = -21.6152997801578 | etot = -16.1411249352122 +710000 ekin = 2.18515172086139 | erot = 2.27924743097097 | epot = -21.5865916502444 | etot = -17.122192498412 +711000 ekin = 2.31589231212299 | erot = 1.40143925977899 | epot = -21.6089597508522 | etot = -17.8916281789502 +712000 ekin = 2.55835611026778 | erot = 2.27281573655802 | epot = -21.7227687229586 | etot = -16.8915968761328 +713000 ekin = 1.95615391137192 | erot = 2.3180685223896 | epot = -21.8059432402922 | etot = -17.5317208065307 +714000 ekin = 2.56238583099812 | erot = 2.10850361056242 | epot = -21.8681675013087 | etot = -17.1972780597481 +715000 ekin = 2.42321114653449 | erot = 3.74023135295615 | epot = -21.8498336266088 | etot = -15.6863911271181 +716000 ekin = 2.83316600532177 | erot = 2.84850242081136 | epot = -21.7640231598546 | etot = -16.0823547337214 +717000 ekin = 3.45113934412558 | erot = 3.20598462177201 | epot = -21.667790662391 | etot = -15.0106666964934 +718000 ekin = 3.10736232683018 | erot = 3.94031338601797 | epot = -21.5629179727886 | etot = -14.5152422599405 +719000 ekin = 2.38564322644681 | erot = 2.95089811755838 | epot = -21.5481188237003 | etot = -16.2115774796951 +720000 ekin = 2.22543420991222 | erot = 3.14305432696276 | epot = -21.5381615962024 | etot = -16.1696730593274 +721000 ekin = 1.71709109813907 | erot = 2.23939430363989 | epot = -21.4645851946691 | etot = -17.5080997928902 +722000 ekin = 1.93213958129581 | erot = 2.81573218276728 | epot = -21.4896847080113 | etot = -16.7418129439482 +723000 ekin = 2.3814534534689 | erot = 2.55666957995948 | epot = -21.4374887927968 | etot = -16.4993657593684 +724000 ekin = 1.74740284448188 | erot = 2.4555617568904 | epot = -21.4125175551609 | etot = -17.2095529537886 +725000 ekin = 2.29233638352032 | erot = 2.9526701477774 | epot = -21.4751392844086 | etot = -16.2301327531109 +726000 ekin = 1.63503646092182 | erot = 2.30649262262117 | epot = -21.5156851039584 | etot = -17.5741560204154 +727000 ekin = 2.46705454176008 | erot = 3.19802987014479 | epot = -21.5382715508196 | etot = -15.8731871389148 +728000 ekin = 2.21709576272191 | erot = 2.16616227421244 | epot = -21.5244744557248 | etot = -17.1412164187904 +729000 ekin = 1.89396537247993 | erot = 1.66596987620967 | epot = -21.5644109232526 | etot = -18.004475674563 +730000 ekin = 1.78155182892059 | erot = 2.15399661961713 | epot = -21.5594738957829 | etot = -17.6239254472452 +731000 ekin = 2.16713092512296 | erot = 2.96875570154118 | epot = -21.4952326145865 | etot = -16.3593459879223 +732000 ekin = 2.40927355189018 | erot = 2.27189990077002 | epot = -21.3831563581627 | etot = -16.7019829055024 +733000 ekin = 3.04824198143784 | erot = 2.57289903054807 | epot = -21.429005165309 | etot = -15.8078641533231 +734000 ekin = 2.36703883022855 | erot = 2.04468815017469 | epot = -21.4926214065432 | etot = -17.0808944261399 +735000 ekin = 2.13292788677937 | erot = 1.55097035487251 | epot = -21.5455592190822 | etot = -17.8616609774303 +736000 ekin = 2.13562110082196 | erot = 3.45795834862287 | epot = -21.6515763333194 | etot = -16.0579968838746 +737000 ekin = 1.73550703692746 | erot = 3.58781244645382 | epot = -21.6785680654269 | etot = -16.3552485820456 +738000 ekin = 2.01136680767019 | erot = 2.50533140705366 | epot = -21.7068415263434 | etot = -17.1901433116196 +739000 ekin = 1.85122466968333 | erot = 2.19323904324285 | epot = -21.7211705032462 | etot = -17.6767067903201 +740000 ekin = 2.84677298867337 | erot = 2.79086338446698 | epot = -21.7460997683893 | etot = -16.108463395249 +741000 ekin = 2.47281769013274 | erot = 2.90867674862121 | epot = -21.8038806031312 | etot = -16.4223861643772 +742000 ekin = 2.74212748781964 | erot = 3.26601844940295 | epot = -21.9417105639309 | etot = -15.9335646267083 +743000 ekin = 2.23337436613032 | erot = 3.20752099935254 | epot = -22.0769938861091 | etot = -16.6360985206262 +744000 ekin = 2.01007582963959 | erot = 3.79208398827071 | epot = -22.1581491314472 | etot = -16.3559893135369 +745000 ekin = 3.14168435406402 | erot = 2.32756039064277 | epot = -22.1552791709709 | etot = -16.6860344262642 +746000 ekin = 2.96147960587595 | erot = 2.64919778641529 | epot = -22.131657657659 | etot = -16.5209802653678 +747000 ekin = 2.31713973406909 | erot = 2.0538838502724 | epot = -22.1362115743712 | etot = -17.7651879900297 +748000 ekin = 2.36228107661837 | erot = 2.41530550223615 | epot = -22.1703943251347 | etot = -17.3928077462802 +749000 ekin = 2.07006713072585 | erot = 2.7743291960411 | epot = -22.1708421357978 | etot = -17.3264458090308 +750000 ekin = 1.65834656870048 | erot = 2.38415657369843 | epot = -22.2465520170919 | etot = -18.204048874693 +751000 ekin = 1.79302728344389 | erot = 2.827102160061 | epot = -22.3488339479635 | etot = -17.7287045044586 +752000 ekin = 1.35555517803007 | erot = 1.46019783589209 | epot = -22.4342877547318 | etot = -19.6185347408096 +753000 ekin = 1.88586262445723 | erot = 2.44014879801272 | epot = -22.3837690917336 | etot = -18.0577576692636 +754000 ekin = 1.74745498380874 | erot = 2.73612011854199 | epot = -22.2852965474798 | etot = -17.8017214451291 +755000 ekin = 2.39590781949902 | erot = 2.41019902787154 | epot = -22.2066358684386 | etot = -17.400529021068 +756000 ekin = 1.83745653598818 | erot = 2.79024351605605 | epot = -22.133592240187 | etot = -17.5058921881428 +757000 ekin = 1.97281200687049 | erot = 2.57792722235948 | epot = -22.0604464398181 | etot = -17.5097072105881 +758000 ekin = 1.18945619136922 | erot = 2.72372183682492 | epot = -21.9899494795137 | etot = -18.0767714513196 +759000 ekin = 2.16230453116658 | erot = 1.39722896511084 | epot = -22.0003304659983 | etot = -18.4407969697208 +760000 ekin = 2.57253050230035 | erot = 2.33269711137819 | epot = -22.0357457302398 | etot = -17.1305181165612 +761000 ekin = 2.08545216810511 | erot = 2.24940559703297 | epot = -22.1132097744113 | etot = -17.7783520092733 +762000 ekin = 2.13509249172209 | erot = 1.66078369856518 | epot = -22.1380840935026 | etot = -18.3422079032154 +763000 ekin = 2.42851727622128 | erot = 3.36016749294484 | epot = -22.2079173436287 | etot = -16.4192325744626 +764000 ekin = 2.84703530894743 | erot = 2.79172375883345 | epot = -22.2143624032421 | etot = -16.5756033354612 +765000 ekin = 1.81325658345262 | erot = 2.77448180912351 | epot = -22.1194010453623 | etot = -17.5316626527862 +766000 ekin = 2.64831101430988 | erot = 2.3138164970859 | epot = -21.9919179324216 | etot = -17.0297904210258 +767000 ekin = 2.58949745571041 | erot = 2.86718473216884 | epot = -21.9087370669524 | etot = -16.4520548790732 +768000 ekin = 1.86313167956692 | erot = 2.78552244417217 | epot = -21.9381577980074 | etot = -17.2895036742683 +769000 ekin = 2.40162376419982 | erot = 2.31402374045875 | epot = -22.0373843590672 | etot = -17.3217368544087 +770000 ekin = 2.49146487205159 | erot = 3.23101926076328 | epot = -22.1439576198693 | etot = -16.4214734870544 +771000 ekin = 2.33226337742861 | erot = 2.27787220200643 | epot = -22.1812213688414 | etot = -17.5710857894063 +772000 ekin = 2.28990016215835 | erot = 2.99389364569332 | epot = -22.2765115340955 | etot = -16.9927177262439 +773000 ekin = 2.23002457595115 | erot = 1.82240115552767 | epot = -22.3379686916384 | etot = -18.2855429601596 +774000 ekin = 2.82350297312971 | erot = 2.21054815770298 | epot = -22.331524297742 | etot = -17.2974731669093 +775000 ekin = 1.82305982105504 | erot = 1.87100336542221 | epot = -22.2729891281483 | etot = -18.578925941671 +776000 ekin = 1.39169167990077 | erot = 3.16027505319296 | epot = -22.2459295451276 | etot = -17.6939628120339 +777000 ekin = 1.6265637770548 | erot = 2.80881827044756 | epot = -22.1611617112313 | etot = -17.7257796637289 +778000 ekin = 1.49436478903862 | erot = 2.24161236856226 | epot = -22.1732646444852 | etot = -18.4372874868843 +779000 ekin = 1.88107404119766 | erot = 1.90732846459751 | epot = -22.2125828989308 | etot = -18.4241803931357 +780000 ekin = 1.70209634464211 | erot = 2.30515299210351 | epot = -22.2800747799124 | etot = -18.2728254431668 +781000 ekin = 2.12615575710868 | erot = 2.5606535839807 | epot = -22.3657963731658 | etot = -17.6789870320765 +782000 ekin = 2.60319344794517 | erot = 1.9571688066736 | epot = -22.278889588664 | etot = -17.7185273340452 +783000 ekin = 2.19489638548848 | erot = 2.9003350616753 | epot = -22.2004563501245 | etot = -17.1052249029607 +784000 ekin = 2.84914111009349 | erot = 2.24051018422878 | epot = -22.2093010900996 | etot = -17.1196497957773 +785000 ekin = 3.14240765153577 | erot = 2.92860772919915 | epot = -22.2500274240077 | etot = -16.1790120432728 +786000 ekin = 2.83372300736036 | erot = 3.44593690351849 | epot = -22.2923595270367 | etot = -16.0126996161579 +787000 ekin = 2.41074903520556 | erot = 3.01381650302092 | epot = -22.2329745868673 | etot = -16.8084090486408 +788000 ekin = 1.99557665602945 | erot = 2.01600225895996 | epot = -22.1996915458458 | etot = -18.1881126308564 +789000 ekin = 2.46258971641133 | erot = 2.27406771625316 | epot = -22.1314921413931 | etot = -17.3948347087286 +790000 ekin = 3.5794195002921 | erot = 2.82440864812442 | epot = -22.0691321886934 | etot = -15.6653040402769 +791000 ekin = 3.1240271028451 | erot = 2.42401718962737 | epot = -22.0808685046086 | etot = -16.5328242121361 +792000 ekin = 3.95429056548242 | erot = 1.97241939137157 | epot = -22.0156932891881 | etot = -16.0889833323341 +793000 ekin = 2.26828416500901 | erot = 2.58677202552917 | epot = -21.9219598803777 | etot = -17.0669036898395 +794000 ekin = 2.16106559150924 | erot = 2.44310931274122 | epot = -21.7619518452423 | etot = -17.1577769409919 +795000 ekin = 1.62519700428841 | erot = 2.41826691867446 | epot = -21.6012749849542 | etot = -17.5578110619913 +796000 ekin = 2.18377144801669 | erot = 2.13093440679001 | epot = -21.4820337714693 | etot = -17.1673279166626 +797000 ekin = 1.81427862345353 | erot = 1.99534051513419 | epot = -21.4739195915569 | etot = -17.6643004529692 +798000 ekin = 2.2201219513299 | erot = 2.51363796316553 | epot = -21.5008270155092 | etot = -16.7670671010138 +799000 ekin = 1.88984581553595 | erot = 2.87047971528298 | epot = -21.4708608053325 | etot = -16.7105352745136 +800000 ekin = 2.14235800297794 | erot = 2.35196377273805 | epot = -21.3792596865246 | etot = -16.8849379108086 +801000 ekin = 1.84302686949433 | erot = 1.65480855802629 | epot = -21.2211741734437 | etot = -17.7233387459231 +802000 ekin = 2.20305615004888 | erot = 2.22355768328245 | epot = -21.1073599995259 | etot = -16.6807461661946 +803000 ekin = 2.64836814873033 | erot = 1.90761871804858 | epot = -21.0752041885471 | etot = -16.5192173217682 +804000 ekin = 2.34495845479317 | erot = 2.89112045330492 | epot = -21.0176734836814 | etot = -15.7815945755833 +805000 ekin = 1.79915640284781 | erot = 2.71685844764875 | epot = -20.8858433761952 | etot = -16.3698285256987 +806000 ekin = 1.74992507845556 | erot = 2.08517047523252 | epot = -20.8503301901419 | etot = -17.0152346364538 +807000 ekin = 1.57172452594494 | erot = 1.70422569898767 | epot = -20.9092333967053 | etot = -17.6332831717727 +808000 ekin = 2.08106901002531 | erot = 2.4036706521883 | epot = -20.9858691795981 | etot = -16.5011295173845 +809000 ekin = 2.61736488835992 | erot = 1.51251405170843 | epot = -20.9790910298502 | etot = -16.8492120897819 +810000 ekin = 3.07344763503492 | erot = 2.65428122600395 | epot = -20.896297890317 | etot = -15.1685690292781 +811000 ekin = 3.028899831017 | erot = 3.61686315729187 | epot = -20.939661602879 | etot = -14.2938986145701 +812000 ekin = 2.13832655324419 | erot = 2.7919099294265 | epot = -21.0260005012597 | etot = -16.095764018589 +813000 ekin = 2.19077235410927 | erot = 3.16158040032406 | epot = -21.2169108164964 | etot = -15.8645580620631 +814000 ekin = 1.70775111413747 | erot = 2.98436840501864 | epot = -21.3089511890131 | etot = -16.6168316698569 +815000 ekin = 2.14630779714624 | erot = 2.27335416843263 | epot = -21.3099230783927 | etot = -16.8902611128138 +816000 ekin = 2.70331501775258 | erot = 1.53093796189124 | epot = -21.3384418834226 | etot = -17.1041889037788 +817000 ekin = 2.55738086811903 | erot = 2.58558173150041 | epot = -21.4691891608916 | etot = -16.3262265612722 +818000 ekin = 2.27829786328906 | erot = 2.26089725682103 | epot = -21.5162183667694 | etot = -16.9770232466593 +819000 ekin = 2.10478260130361 | erot = 3.02380855832961 | epot = -21.5292309310153 | etot = -16.4006397713821 +820000 ekin = 2.50608188233135 | erot = 2.71783485224719 | epot = -21.5036816055507 | etot = -16.2797648709722 +821000 ekin = 2.62609848062629 | erot = 2.55164634943844 | epot = -21.478766185164 | etot = -16.3010213550993 +822000 ekin = 3.63941681915299 | erot = 2.20246894917129 | epot = -21.4688230156577 | etot = -15.6269372473334 +823000 ekin = 3.58953515450024 | erot = 2.73556206545619 | epot = -21.4650227341943 | etot = -15.1399255142378 +824000 ekin = 4.11304720722591 | erot = 3.2917459513548 | epot = -21.4062011377905 | etot = -14.0014079792098 +825000 ekin = 2.90620097853796 | erot = 3.46409084826251 | epot = -21.2436944546109 | etot = -14.8734026278105 +826000 ekin = 1.72188438195169 | erot = 1.97028277378148 | epot = -21.0473904580338 | etot = -17.3552233023007 +827000 ekin = 1.9124069409458 | erot = 2.55760488338657 | epot = -20.9206700763425 | etot = -16.4506582520101 +828000 ekin = 2.38145056979363 | erot = 2.55544957149182 | epot = -20.8204865756543 | etot = -15.8835864343689 +829000 ekin = 2.24733826946605 | erot = 1.78474837345228 | epot = -20.7084449579388 | etot = -16.6763583150204 +830000 ekin = 2.52795893691035 | erot = 2.34146724282711 | epot = -20.5883731027638 | etot = -15.7189469230264 +831000 ekin = 2.68310001004752 | erot = 2.07407005901145 | epot = -20.4364451382899 | etot = -15.679275069231 +832000 ekin = 2.6732342426401 | erot = 2.02167788192499 | epot = -20.3691783993746 | etot = -15.6742662748095 +833000 ekin = 2.55071664949192 | erot = 2.59972899624767 | epot = -20.3036213925319 | etot = -15.1531757467923 +834000 ekin = 2.87089088359563 | erot = 2.32463192225235 | epot = -20.2984653371648 | etot = -15.1029425313168 +835000 ekin = 2.77558903596269 | erot = 2.73757154391999 | epot = -20.4022293845421 | etot = -14.8890688046595 +836000 ekin = 2.57713146919653 | erot = 2.85322310545496 | epot = -20.5403137141641 | etot = -15.1099591395126 +837000 ekin = 1.78075406754283 | erot = 1.97503243561096 | epot = -20.5889142070484 | etot = -16.8331277038946 +838000 ekin = 1.98032617531701 | erot = 2.7982946707394 | epot = -20.6049667376349 | etot = -15.8263458915785 +839000 ekin = 2.0003179521848 | erot = 2.70198331564815 | epot = -20.5921495833285 | etot = -15.8898483154955 +840000 ekin = 1.70031236242703 | erot = 2.95685689490568 | epot = -20.6678372916037 | etot = -16.010668034271 +841000 ekin = 2.77705100359315 | erot = 2.84742847205069 | epot = -20.7929304121763 | etot = -15.1684509365325 +842000 ekin = 2.54393458307436 | erot = 2.87172695192627 | epot = -20.8173418291016 | etot = -15.401680294101 +843000 ekin = 2.00273625390939 | erot = 2.63437491598434 | epot = -20.8053999188197 | etot = -16.1682887489259 +844000 ekin = 1.52900749569349 | erot = 1.92882434140971 | epot = -20.8427655387949 | etot = -17.3849337016917 +845000 ekin = 2.27176799938834 | erot = 2.308436365406 | epot = -20.9384881501645 | etot = -16.3582837853702 +846000 ekin = 2.06718804989496 | erot = 2.33108662324981 | epot = -21.008503215967 | etot = -16.6102285428222 +847000 ekin = 2.457310325364 | erot = 2.64112097293887 | epot = -20.9624761048838 | etot = -15.8640448065809 +848000 ekin = 2.13894899278459 | erot = 1.46487099434192 | epot = -20.9909626022984 | etot = -17.3871426151719 +849000 ekin = 2.0007946308419 | erot = 2.48568109050424 | epot = -20.9995492646628 | etot = -16.5130735433167 +850000 ekin = 2.54186297995285 | erot = 2.66929613872204 | epot = -20.9906717645298 | etot = -15.7795126458549 +851000 ekin = 2.16443404123472 | erot = 2.92830981454153 | epot = -20.9932718794597 | etot = -15.9005280236835 +852000 ekin = 2.48255398040851 | erot = 2.46238001266592 | epot = -21.018749118108 | etot = -16.0738151250336 +853000 ekin = 2.41541467016921 | erot = 2.97520224443385 | epot = -20.9598722543997 | etot = -15.5692553397966 +854000 ekin = 2.35150751079563 | erot = 2.85453387569363 | epot = -20.8693696367608 | etot = -15.6633282502715 +855000 ekin = 2.36749640703667 | erot = 2.0675340835823 | epot = -20.8980197782034 | etot = -16.4629892875844 +856000 ekin = 2.52164598863741 | erot = 2.75265020302047 | epot = -20.800830948998 | etot = -15.5265347573401 +857000 ekin = 2.55862872070476 | erot = 3.03030828592914 | epot = -20.6910887919773 | etot = -15.1021517853434 +858000 ekin = 3.12628251408762 | erot = 2.1455460426107 | epot = -20.6394579492303 | etot = -15.367629392532 +859000 ekin = 2.91259413572113 | erot = 2.23773675238284 | epot = -20.6611486479508 | etot = -15.5108177598468 +860000 ekin = 2.88318377110752 | erot = 1.51972062646443 | epot = -20.6828066069552 | etot = -16.2799022093833 +861000 ekin = 2.33529167415754 | erot = 2.85116617791259 | epot = -20.6796212139896 | etot = -15.4931633619195 +862000 ekin = 3.06091745354043 | erot = 1.86960550588563 | epot = -20.7257485328209 | etot = -15.7952255733949 +863000 ekin = 2.88295223464283 | erot = 1.77743902656171 | epot = -20.8340328987095 | etot = -16.173641637505 +864000 ekin = 2.95602292127633 | erot = 2.6505641071531 | epot = -21.016295456145 | etot = -15.4097084277156 +865000 ekin = 3.3172549369506 | erot = 2.24347319046513 | epot = -21.1441095096619 | etot = -15.5833813822461 +866000 ekin = 2.8446879555804 | erot = 3.16802464112883 | epot = -21.2275167371632 | etot = -15.214804140454 +867000 ekin = 2.74149808612435 | erot = 3.09628634794253 | epot = -21.2140642048229 | etot = -15.376279770756 +868000 ekin = 2.19141484864809 | erot = 2.23765996064101 | epot = -21.1661691183494 | etot = -16.7370943090603 +869000 ekin = 2.92726848075923 | erot = 2.49663936074752 | epot = -21.1109612585256 | etot = -15.6870534170189 +870000 ekin = 2.47986538741064 | erot = 2.11907230969515 | epot = -21.0900293946685 | etot = -16.4910916975627 +871000 ekin = 2.18342640526418 | erot = 2.37474045896628 | epot = -20.9804914418025 | etot = -16.422324577572 +872000 ekin = 1.52873571215978 | erot = 2.08908078804674 | epot = -20.9343176993392 | etot = -17.3165011991327 +873000 ekin = 1.39281578471524 | erot = 2.29034780878957 | epot = -21.0007866828842 | etot = -17.3176230893794 +874000 ekin = 1.40786554880768 | erot = 2.77007970032348 | epot = -21.160084274243 | etot = -16.9821390251118 +875000 ekin = 1.18320018517441 | erot = 2.7305884288351 | epot = -21.2959059488291 | etot = -17.3821173348196 +876000 ekin = 1.8300189393038 | erot = 2.99586941144887 | epot = -21.3298635968753 | etot = -16.5039752461226 +877000 ekin = 2.38032906471076 | erot = 2.03722695211227 | epot = -21.4152790752831 | etot = -16.99772305846 +878000 ekin = 2.1293851684127 | erot = 1.75666654131943 | epot = -21.412657760354 | etot = -17.5266060506219 +879000 ekin = 2.23837299177368 | erot = 2.71307243504657 | epot = -21.4006541150457 | etot = -16.4492086882254 +880000 ekin = 2.68032631557358 | erot = 2.78439945590096 | epot = -21.4462782448912 | etot = -15.9815524734167 +881000 ekin = 2.86810525851389 | erot = 2.35959915589952 | epot = -21.4314549447334 | etot = -16.20375053032 +882000 ekin = 2.33172283615115 | erot = 2.17176020371467 | epot = -21.369535469283 | etot = -16.8660524294172 +883000 ekin = 2.36331150998289 | erot = 1.97634374053966 | epot = -21.1748990104138 | etot = -16.8352437598913 +884000 ekin = 2.53782271833829 | erot = 2.25243670168427 | epot = -21.0795767771653 | etot = -16.2893173571427 +885000 ekin = 2.86057103069745 | erot = 2.27462544190307 | epot = -21.0782171958267 | etot = -15.9430207232262 +886000 ekin = 3.17034195996096 | erot = 1.74832646729409 | epot = -21.1280719510453 | etot = -16.2094035237903 +887000 ekin = 2.66023408534638 | erot = 2.49426802108016 | epot = -21.1909579488462 | etot = -16.0364558424197 +888000 ekin = 2.14156056158802 | erot = 2.83065920295552 | epot = -21.2749898508176 | etot = -16.302770086274 +889000 ekin = 2.13776380125426 | erot = 2.19994227158624 | epot = -21.1902576201104 | etot = -16.8525515472699 +890000 ekin = 1.76446650263826 | erot = 2.97354753014624 | epot = -21.2518724314555 | etot = -16.513858398671 +891000 ekin = 1.64433607192947 | erot = 2.28044235221045 | epot = -21.3759471910581 | etot = -17.4511687669181 +892000 ekin = 1.97381907006142 | erot = 2.35969977765342 | epot = -21.5200869372681 | etot = -17.1865680895533 +893000 ekin = 1.77998159671209 | erot = 1.83959134574388 | epot = -21.5960425863495 | etot = -17.9764696438935 +894000 ekin = 2.8098996128374 | erot = 2.80337844303785 | epot = -21.6896955865519 | etot = -16.0764175306767 +895000 ekin = 2.03570642281182 | erot = 2.73641442629084 | epot = -21.77632807541 | etot = -17.0042072263074 +896000 ekin = 1.6670401968188 | erot = 2.55842313387756 | epot = -21.9079691828366 | etot = -17.6825058521403 +897000 ekin = 1.79364820755772 | erot = 2.35937074837063 | epot = -22.0466195733302 | etot = -17.8936006174018 +898000 ekin = 1.84103348909591 | erot = 2.4159698011209 | epot = -22.0792153246985 | etot = -17.8222120344817 +899000 ekin = 1.6644807831865 | erot = 3.06295573986192 | epot = -22.0050930291629 | etot = -17.2776565061145 +900000 ekin = 2.15301263014261 | erot = 2.62503812958044 | epot = -21.9769631774149 | etot = -17.1989124176918 +901000 ekin = 2.43323525076021 | erot = 2.69661561775585 | epot = -22.0455467285607 | etot = -16.9156958600446 +902000 ekin = 2.57983518470479 | erot = 2.40634661051271 | epot = -22.0504126836938 | etot = -17.0642308884763 +903000 ekin = 2.38804084084236 | erot = 2.40369143268286 | epot = -22.0548572254258 | etot = -17.2631249519006 +904000 ekin = 1.9975679938241 | erot = 3.15736733739655 | epot = -22.0783783499621 | etot = -16.9234430187414 +905000 ekin = 2.28042135995781 | erot = 2.20746001153526 | epot = -22.092475444409 | etot = -17.604594072916 +906000 ekin = 2.49914497220395 | erot = 1.67106173041057 | epot = -22.0649292741971 | etot = -17.8947225715826 +907000 ekin = 2.34170753461351 | erot = 2.16830189815579 | epot = -21.9182395193391 | etot = -17.4082300865698 +908000 ekin = 2.83101675354561 | erot = 2.39226452568031 | epot = -21.9393923471479 | etot = -16.7161110679219 +909000 ekin = 3.13519044247878 | erot = 2.07053636961478 | epot = -22.044039894957 | etot = -16.8383130828634 +910000 ekin = 2.91492350277448 | erot = 3.54269221448408 | epot = -22.1774209001616 | etot = -15.719805182903 +911000 ekin = 1.86299522014884 | erot = 2.75425299355676 | epot = -22.2318842654016 | etot = -17.614636051696 +912000 ekin = 2.64270620869814 | erot = 1.86916034984858 | epot = -22.2816929482531 | etot = -17.7698263897064 +913000 ekin = 2.45835259040075 | erot = 2.03343540339216 | epot = -22.4051980318983 | etot = -17.9134100381054 +914000 ekin = 2.01630257583653 | erot = 3.01931541129968 | epot = -22.505580829989 | etot = -17.4699628428528 +915000 ekin = 2.73550820750709 | erot = 2.14051989379169 | epot = -22.5067223019054 | etot = -17.6306942006067 +916000 ekin = 2.38833694849903 | erot = 3.26236542376325 | epot = -22.5299732656691 | etot = -16.8792708934068 +917000 ekin = 2.21211072529667 | erot = 2.24425221182159 | epot = -22.5175498112378 | etot = -18.0611868741195 +918000 ekin = 2.11721632678553 | erot = 2.05681940825278 | epot = -22.4485798442659 | etot = -18.2745441092275 +919000 ekin = 2.6606540164524 | erot = 2.41853759346262 | epot = -22.4819256778217 | etot = -17.4027340679066 +920000 ekin = 3.26471044916532 | erot = 2.75531911342505 | epot = -22.5858600689149 | etot = -16.5658305063245 +921000 ekin = 2.72028388628927 | erot = 1.9696059637128 | epot = -22.639440275186 | etot = -17.949550425184 +922000 ekin = 1.43428549123066 | erot = 1.52428475569853 | epot = -22.6914991306332 | etot = -19.732928883704 +923000 ekin = 1.67603986848274 | erot = 1.86522020655464 | epot = -22.7510571233686 | etot = -19.2097970483313 +924000 ekin = 2.15000311118185 | erot = 1.53327070095755 | epot = -22.722341324193 | etot = -19.0390675120536 +925000 ekin = 2.27769316315993 | erot = 1.3558291477729 | epot = -22.6317669747038 | etot = -18.9982446637709 +926000 ekin = 2.0037075380337 | erot = 2.07123237010034 | epot = -22.5811533157097 | etot = -18.5062134075756 +927000 ekin = 2.5163142824884 | erot = 1.98711239136866 | epot = -22.6957752134474 | etot = -18.1923485395904 +928000 ekin = 2.57502157703452 | erot = 2.51449316644151 | epot = -22.8486668477058 | etot = -17.7591521042298 +929000 ekin = 2.66015175923782 | erot = 1.82991995656989 | epot = -22.8894816710891 | etot = -18.3994099552814 +930000 ekin = 2.41758548277495 | erot = 2.00977019739402 | epot = -22.9023129289068 | etot = -18.4749572487378 +931000 ekin = 3.01936517399357 | erot = 2.11115283295647 | epot = -22.8598478032752 | etot = -17.7293297963252 +932000 ekin = 2.34904883629147 | erot = 1.87134929534042 | epot = -22.900230384769 | etot = -18.6798322531371 +933000 ekin = 2.16775611540091 | erot = 2.83796264813669 | epot = -22.9075292968864 | etot = -17.9018105333488 +934000 ekin = 2.17428610858913 | erot = 2.11891276299501 | epot = -22.9275911153101 | etot = -18.634392243726 +935000 ekin = 2.35380058127247 | erot = 2.22719757040085 | epot = -22.9178791070039 | etot = -18.3368809553306 +936000 ekin = 2.29398857252167 | erot = 2.52122883801967 | epot = -23.0254587453496 | etot = -18.2102413348082 +937000 ekin = 2.32405492839276 | erot = 2.82571975062453 | epot = -23.1134869099967 | etot = -17.9637122309794 +938000 ekin = 2.46190818228192 | erot = 1.99586541720566 | epot = -23.1690855883853 | etot = -18.7113119888978 +939000 ekin = 2.99494633358444 | erot = 2.1120057997909 | epot = -23.1621265982256 | etot = -18.0551744648503 +940000 ekin = 3.76773061527755 | erot = 2.67954167018356 | epot = -23.1020260319689 | etot = -16.6547537465078 +941000 ekin = 3.15108874053801 | erot = 2.26610050109568 | epot = -23.0042404655517 | etot = -17.587051223918 +942000 ekin = 3.50311245643907 | erot = 1.88373602143018 | epot = -22.9671180112669 | etot = -17.5802695333976 +943000 ekin = 3.82043792465856 | erot = 2.71285823250348 | epot = -22.9404059827705 | etot = -16.4071098256085 +944000 ekin = 2.68278476017665 | erot = 2.75585489458161 | epot = -22.919058077481 | etot = -17.4804184227228 +945000 ekin = 2.55880828345198 | erot = 2.02741981318914 | epot = -22.8232630911495 | etot = -18.2370349945083 +946000 ekin = 2.47548691870273 | erot = 1.66864059361738 | epot = -22.6586979544826 | etot = -18.5145704421625 +947000 ekin = 2.41867478100658 | erot = 1.99274780926995 | epot = -22.5542133657 | etot = -18.1427907754235 +948000 ekin = 3.54970439277899 | erot = 2.57756240201333 | epot = -22.4104376157296 | etot = -16.2831708209373 +949000 ekin = 2.98589976166071 | erot = 2.44208964275302 | epot = -22.1971411230011 | etot = -16.7691517185873 +950000 ekin = 1.82147308870195 | erot = 3.05083899379338 | epot = -22.0435130221227 | etot = -17.1712009396274 +951000 ekin = 2.20031505253436 | erot = 2.38004890424644 | epot = -22.0174402075992 | etot = -17.4370762508184 +952000 ekin = 2.14165422682636 | erot = 1.67045420750585 | epot = -21.9875031647927 | etot = -18.1753947304605 +953000 ekin = 2.2983346942831 | erot = 1.97349532600851 | epot = -21.9532851584681 | etot = -17.6814551381765 +954000 ekin = 1.48835290094507 | erot = 3.35692451991831 | epot = -21.8812774176255 | etot = -17.0359999967621 +955000 ekin = 1.87513794155827 | erot = 2.65898918540887 | epot = -21.7919528937348 | etot = -17.2578257667677 +956000 ekin = 1.6947359470094 | erot = 2.15427252360414 | epot = -21.7268035908356 | etot = -17.877795120222 +957000 ekin = 1.75579814865835 | erot = 1.63901039608816 | epot = -21.700727032202 | etot = -18.3059184874555 +958000 ekin = 1.59869777656518 | erot = 2.20104985114387 | epot = -21.7023937250484 | etot = -17.9026460973393 +959000 ekin = 2.58438881562724 | erot = 2.4897790743314 | epot = -21.7153511733982 | etot = -16.6411832834396 +960000 ekin = 2.53916903929276 | erot = 2.05995138561213 | epot = -21.7134163297425 | etot = -17.1142959048376 +961000 ekin = 2.28282707786747 | erot = 2.18347157951504 | epot = -21.7152390799838 | etot = -17.2489404226013 +962000 ekin = 1.65520100959905 | erot = 3.51416445242775 | epot = -21.7329558565076 | etot = -16.5635903944808 +963000 ekin = 1.99568689924178 | erot = 1.50126173817713 | epot = -21.6847527677603 | etot = -18.1878041303413 +964000 ekin = 2.18616111169191 | erot = 2.27601428306196 | epot = -21.621271673579 | etot = -17.1590962788252 +965000 ekin = 2.12688674785305 | erot = 2.31141713690626 | epot = -21.6018715374842 | etot = -17.1635676527249 +966000 ekin = 3.18043989665769 | erot = 3.42455452205085 | epot = -21.638305203769 | etot = -15.0333107850605 +967000 ekin = 3.07300409154252 | erot = 2.17511749698304 | epot = -21.5951488445701 | etot = -16.3470272560445 +968000 ekin = 2.08663150655529 | erot = 2.13997027735021 | epot = -21.5232721871232 | etot = -17.2966704032177 +969000 ekin = 2.26951411936363 | erot = 2.21822796004341 | epot = -21.4611553284775 | etot = -16.9734132490705 +970000 ekin = 2.49167396599781 | erot = 2.62083774678039 | epot = -21.4077353682587 | etot = -16.2952236554805 +971000 ekin = 2.497450596106 | erot = 2.64553775005007 | epot = -21.3712924820092 | etot = -16.2283041358532 +972000 ekin = 3.2069302084461 | erot = 2.4701129448845 | epot = -21.3144344371103 | etot = -15.6373912837797 +973000 ekin = 3.35935448087941 | erot = 2.62917582888825 | epot = -21.2433830591837 | etot = -15.254852749416 +974000 ekin = 2.71069552226069 | erot = 2.13944446989067 | epot = -21.1404268855179 | etot = -16.2902868933666 +975000 ekin = 1.81165819781674 | erot = 2.10218924092727 | epot = -21.0499905566304 | etot = -17.1361431178864 +976000 ekin = 2.36984742020937 | erot = 1.38488988265325 | epot = -20.9803229653515 | etot = -17.2255856624889 +977000 ekin = 2.83728662155799 | erot = 3.02976542728586 | epot = -21.086860961914 | etot = -15.2198089130701 +978000 ekin = 3.14169266917128 | erot = 3.0279981203262 | epot = -21.1408187166748 | etot = -14.9711279271773 +979000 ekin = 3.63725915757345 | erot = 2.47075910077982 | epot = -21.0348329782418 | etot = -14.9268147198885 +980000 ekin = 3.42622785415583 | erot = 3.24164435781272 | epot = -20.9604411583362 | etot = -14.2925689463677 +981000 ekin = 2.9282364939793 | erot = 2.44516658563954 | epot = -20.999389015838 | etot = -15.6259859362192 +982000 ekin = 2.0455891107008 | erot = 2.21302288881361 | epot = -21.0172581853275 | etot = -16.7586461858131 +983000 ekin = 2.56053983213181 | erot = 1.98406283304104 | epot = -21.0054554868711 | etot = -16.4608528216982 +984000 ekin = 2.31455025377678 | erot = 2.58584391470351 | epot = -21.0528748947299 | etot = -16.1524807262496 +985000 ekin = 2.31703817263368 | erot = 2.99965025262552 | epot = -21.1270579315131 | etot = -15.8103695062539 +986000 ekin = 2.05103854432386 | erot = 2.1535155091137 | epot = -21.2182405597612 | etot = -17.0136865063236 +987000 ekin = 2.41899263793244 | erot = 1.58416150281503 | epot = -21.1906087726859 | etot = -17.1874546319384 +988000 ekin = 2.75135283132848 | erot = 2.70498731016258 | epot = -21.09026978368 | etot = -15.633929642189 +989000 ekin = 2.29408577956131 | erot = 2.85656205344493 | epot = -21.0178170251465 | etot = -15.8671691921403 +990000 ekin = 2.23414139649767 | erot = 2.58987928207187 | epot = -20.9412338597721 | etot = -16.1172131812026 +991000 ekin = 2.20140095465642 | erot = 2.53421928109187 | epot = -20.8284298905317 | etot = -16.0928096547834 +992000 ekin = 1.73516341340694 | erot = 2.49726908126814 | epot = -20.8981414535471 | etot = -16.665708958872 +993000 ekin = 1.38883779880922 | erot = 1.96818984395137 | epot = -20.9939445972527 | etot = -17.6369169544921 +994000 ekin = 1.48978908674571 | erot = 2.95636513336706 | epot = -21.0608370227912 | etot = -16.6146828026784 +995000 ekin = 2.31404204513712 | erot = 1.67482961392509 | epot = -21.1264761824825 | etot = -17.1376045234203 +996000 ekin = 2.89776504847011 | erot = 2.85063328331353 | epot = -21.0879631716189 | etot = -15.3395648398353 +997000 ekin = 3.12980664910277 | erot = 2.14994147346883 | epot = -21.0789162715404 | etot = -15.7991681489688 +998000 ekin = 2.21592279552962 | erot = 3.03017611615784 | epot = -20.9989402817529 | etot = -15.7528413700654 +999000 ekin = 2.60947995309596 | erot = 1.73829419308785 | epot = -20.9136108602423 | etot = -16.5658367140585 +1000000 ekin = 2.32269547490306 | erot = 2.87794942105203 | epot = -20.9071852604882 | etot = -15.7065403645331 + 1000000 0.10323091 -1.356822 0.050122912 -1.1615306 0.00013791576 +Loop time of 52.0267 on 4 procs for 1000000 steps with 16 atoms + +Performance: 16606.850 tau/day, 19220.892 timesteps/s +96.4% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.92946 | 16.932 | 31.787 | 338.2 | 32.55 +Bond | 0.12904 | 0.54878 | 0.89134 | 46.8 | 1.05 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 4.2008 | 5.1678 | 6.1197 | 36.6 | 9.93 +Output | 2.1e-05 | 3.15e-05 | 3.6e-05 | 0.0 | 0.00 +Modify | 0.32128 | 3.4221 | 6.4024 | 143.6 | 6.58 +Other | | 25.96 | | | 49.89 + +Nlocal: 4 ave 8 max 0 min +Histogram: 1 1 0 0 0 0 0 0 1 1 +Nghost: 9 ave 10 max 8 min +Histogram: 1 0 0 0 0 2 0 0 0 1 +Neighs: 34.5 ave 67 max 0 min +Histogram: 1 1 0 0 0 0 0 0 0 2 + +Total # of neighbors = 138 +Ave neighs/atom = 8.625 +Ave special neighs/atom = 3.75 +Neighbor list builds = 0 +Dangerous builds = 0 + +#write_restart config.${number}.* +Total wall time: 0:00:52 diff --git a/examples/USER/cgdna/examples/oxDNA/duplex2/log.27Nov18.duplex2.g++.1 b/examples/USER/cgdna/examples/oxDNA/duplex2/log.27Nov18.duplex2.g++.1 deleted file mode 100644 index 56f1b72277..0000000000 --- a/examples/USER/cgdna/examples/oxDNA/duplex2/log.27Nov18.duplex2.g++.1 +++ /dev/null @@ -1,172 +0,0 @@ -LAMMPS (27 Nov 2018) - 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 - -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 seqav 0.1 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 seqav 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 seqav 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 seqav 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/dot -fix 1 all nve/dotc/langevin 0.1 0.1 0.03 457145 angmom 10 -#fix 1 all nve/asphere -#fix 2 all langevin 0.1 0.1 0.03 457145 angmom 10 - -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 = ${etot}" screen yes -fix 5 all print 1000 "$(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_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 10000 -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 - attributes: half, newton off - pair build: half/bin/newtoff - stencil: half/bin/3d/newtoff - bin: standard - (2) pair oxdna/stk, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (3) pair oxdna/hbond, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (4) pair oxdna/xstk, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (5) pair oxdna/coaxstk, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none -Per MPI rank memory allocation (min/avg/max) = 2.861 | 2.861 | 2.861 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 0 -1.5402493 0.0070469125 -1.5332024 -8.5641987e-05 -1000 ekin = 1.54234964773389 | erot = 1.71563526070267 | epot = -24.5477045187653 | etot = -21.2897196103287 -2000 ekin = 1.85988866919215 | erot = 1.9424302796508 | epot = -24.4843044999595 | etot = -20.6819855511165 -3000 ekin = 2.68354339452998 | erot = 2.14216528317607 | epot = -24.4019350693561 | etot = -19.57622639165 -4000 ekin = 2.04461800191989 | erot = 1.49015219763162 | epot = -24.2959428773347 | etot = -20.7611726777832 -5000 ekin = 1.76794859210155 | erot = 2.54289684465818 | epot = -24.2337587736863 | etot = -19.9229133369266 -6000 ekin = 3.1106424806079 | erot = 2.04409805200892 | epot = -24.1585729744133 | etot = -19.0038324417964 -7000 ekin = 3.21360097519306 | erot = 2.71941303605722 | epot = -24.0566262531609 | etot = -18.1236122419107 -8000 ekin = 2.82489935901743 | erot = 2.66790555575696 | epot = -24.0194805097633 | etot = -18.526675594989 -9000 ekin = 2.69381302856378 | erot = 2.59107820129446 | epot = -23.9216126050554 | etot = -18.6367213751972 -10000 ekin = 2.65765007662471 | erot = 1.95562671446597 | epot = -23.7978334881241 | etot = -19.1845566970334 - 10000 0.11811778 -1.4992295 0.011864944 -1.3212615 -0.00013416809 -Loop time of 0.295538 on 1 procs for 10000 steps with 16 atoms - -Performance: 29234.801 tau/day, 33836.575 timesteps/s -99.7% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.20959 | 0.20959 | 0.20959 | 0.0 | 70.92 -Bond | 0.0073669 | 0.0073669 | 0.0073669 | 0.0 | 2.49 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.0016472 | 0.0016472 | 0.0016472 | 0.0 | 0.56 -Output | 5.0068e-06 | 5.0068e-06 | 5.0068e-06 | 0.0 | 0.00 -Modify | 0.073117 | 0.073117 | 0.073117 | 0.0 | 24.74 -Other | | 0.003813 | | | 1.29 - -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: 88 ave 88 max 88 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 88 -Ave neighs/atom = 5.5 -Ave special neighs/atom = 3.75 -Neighbor list builds = 0 -Dangerous builds = 0 - -#write_restart config.${number}.* -Total wall time: 0:00:00 diff --git a/examples/USER/cgdna/examples/oxDNA/duplex2/log.27Nov18.duplex2.g++.4 b/examples/USER/cgdna/examples/oxDNA/duplex2/log.27Nov18.duplex2.g++.4 deleted file mode 100644 index 5cb953cd8c..0000000000 --- a/examples/USER/cgdna/examples/oxDNA/duplex2/log.27Nov18.duplex2.g++.4 +++ /dev/null @@ -1,172 +0,0 @@ -LAMMPS (27 Nov 2018) - 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 - -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 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 seqav 0.1 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 seqav 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 seqav 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 seqav 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/dot -fix 1 all nve/dotc/langevin 0.1 0.1 0.03 457145 angmom 10 -#fix 1 all nve/asphere -#fix 2 all langevin 0.1 0.1 0.03 457145 angmom 10 - -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 = ${etot}" screen yes -fix 5 all print 1000 "$(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_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 10000 -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 - attributes: half, newton off - pair build: half/bin/newtoff - stencil: half/bin/3d/newtoff - bin: standard - (2) pair oxdna/stk, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (3) pair oxdna/hbond, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (4) pair oxdna/xstk, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (5) pair oxdna/coaxstk, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none -Per MPI rank memory allocation (min/avg/max) = 7.466 | 7.648 | 7.83 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 0 -1.5402493 0.0070469125 -1.5332024 -8.5641987e-05 -1000 ekin = 1.34565986428024 | erot = 2.31051421234078 | epot = -24.5061991591502 | etot = -20.8500250825292 -2000 ekin = 2.15911766687235 | erot = 2.16031365874707 | epot = -24.4723177103698 | etot = -20.1528863847504 -3000 ekin = 3.26561948796015 | erot = 2.75651822936604 | epot = -24.412573068346 | etot = -18.3904353510198 -4000 ekin = 1.92438809241066 | erot = 2.12016940074985 | epot = -24.3496233970111 | etot = -20.3050659038506 -5000 ekin = 1.35986357015476 | erot = 1.99413493074226 | epot = -24.2789445616949 | etot = -20.9249460607979 -6000 ekin = 2.19432475124593 | erot = 1.74281260409078 | epot = -24.2128064295788 | etot = -20.2756690742421 -7000 ekin = 2.65619274477635 | erot = 1.74094257048458 | epot = -24.1673462333493 | etot = -19.7702109180883 -8000 ekin = 2.51333548501168 | erot = 2.34649854571051 | epot = -24.0812769481836 | etot = -19.2214429174614 -9000 ekin = 2.24506493169711 | erot = 2.0652555461504 | epot = -23.9906736063989 | etot = -19.6803531285514 -10000 ekin = 2.36632635249862 | erot = 1.7959247176153 | epot = -23.9002627850602 | etot = -19.7380117149463 - 10000 0.10517006 -1.5057137 0.011947302 -1.345871 -9.5924016e-05 -Loop time of 0.251867 on 4 procs for 10000 steps with 16 atoms - -Performance: 34303.820 tau/day, 39703.495 timesteps/s -97.8% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.0035377 | 0.092047 | 0.17435 | 26.0 | 36.55 -Bond | 0.00065637 | 0.0031857 | 0.0053554 | 3.8 | 1.26 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.013929 | 0.01497 | 0.015733 | 0.6 | 5.94 -Output | 5.0783e-05 | 5.2691e-05 | 5.3883e-05 | 0.0 | 0.02 -Modify | 0.0013576 | 0.020825 | 0.040231 | 11.8 | 8.27 -Other | | 0.1208 | | | 47.96 - -Nlocal: 4 ave 8 max 0 min -Histogram: 1 1 0 0 0 0 0 0 1 1 -Nghost: 9 ave 10 max 8 min -Histogram: 1 0 0 0 0 2 0 0 0 1 -Neighs: 34.5 ave 67 max 0 min -Histogram: 1 1 0 0 0 0 0 0 0 2 - -Total # of neighbors = 138 -Ave neighs/atom = 8.625 -Ave special neighs/atom = 3.75 -Neighbor list builds = 0 -Dangerous builds = 0 - -#write_restart config.${number}.* -Total wall time: 0:00:00 diff --git a/examples/USER/cgdna/examples/oxDNA2/duplex1/data.duplex1 b/examples/USER/cgdna/examples/oxDNA2/duplex1/data.duplex1 index 6aee3233dd..0ef671c603 100644 --- a/examples/USER/cgdna/examples/oxDNA2/duplex1/data.duplex1 +++ b/examples/USER/cgdna/examples/oxDNA2/duplex1/data.duplex1 @@ -32,7 +32,7 @@ Atoms 9 3 4.860249842674775e-01 3.518234140414733e-01 3.897628551303121e-01 2 1 1 10 4 5.999999999999996e-01 -1.332267629550188e-16 -1.110223024625157e-16 2 1 1 -# Atom-ID, translational, rotational velocity +# Atom-ID, translational velocity, angular momentum Velocities 1 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 diff --git a/examples/USER/cgdna/examples/oxDNA2/duplex1/in.duplex1 b/examples/USER/cgdna/examples/oxDNA2/duplex1/in.duplex1 index 5260e51330..9ff9d3c4db 100644 --- a/examples/USER/cgdna/examples/oxDNA2/duplex1/in.duplex1 +++ b/examples/USER/cgdna/examples/oxDNA2/duplex1/in.duplex1 @@ -1,6 +1,7 @@ variable number equal 1 variable ofreq equal 1000 variable efreq equal 1000 +variable T equal 0.1 units lj @@ -30,19 +31,19 @@ bond_coeff * 2.0 0.25 0.7564 # oxDNA pair interactions pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh pair_coeff * * oxdna2/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 -pair_coeff * * oxdna2/stk seqav 0.1 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 * * oxdna2/stk seqav ${T} 1.3523 2.6717 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 * * oxdna2/hbond seqav 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 oxdna2/hbond seqav 1.0678 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 oxdna2/hbond seqav 1.0678 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 * * oxdna2/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 * * oxdna2/coaxstk 58.5 0.4 0.6 0.22 0.58 2.0 2.891592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 40.0 3.116592653589793 -pair_coeff * * oxdna2/dh 0.1 1.0 0.815 +pair_coeff * * oxdna2/dh ${T} 1.0 0.815 # NVE ensemble fix 1 all nve/dot -#fix 1 all nve/dotc/langevin 0.1 0.1 0.03 457145 angmom 10 +#fix 1 all nve/dotc/langevin ${T} ${T} 0.03 457145 angmom 10 #fix 1 all nve/asphere -#fix 2 all langevin 0.1 0.1 0.03 457145 angmom 10 +#fix 2 all langevin ${T} ${T} 0.03 457145 angmom 10 timestep 1e-5 @@ -73,6 +74,6 @@ fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${e #dump_modify out sort id #dump_modify out format line "%d %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le" -run 10000 +run 1000000 #write_restart config.${number}.* diff --git a/examples/USER/cgdna/examples/oxDNA2/duplex1/log.18Jun19.duplex1.g++.1 b/examples/USER/cgdna/examples/oxDNA2/duplex1/log.18Jun19.duplex1.g++.1 new file mode 100644 index 0000000000..a699d8726d --- /dev/null +++ b/examples/USER/cgdna/examples/oxDNA2/duplex1/log.18Jun19.duplex1.g++.1 @@ -0,0 +1,1172 @@ +LAMMPS (18 Jun 2019) +variable number equal 1 +variable ofreq equal 1000 +variable efreq equal 1000 +variable T equal 0.1 + +units lj + +dimension 3 + +newton off + +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 + special bonds CPU = 0.000102 secs + read_data CPU = 0.002436 secs + +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 oxdna2/fene +bond_coeff * 2.0 0.25 0.7564 + +# oxDNA pair interactions +pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh +pair_coeff * * oxdna2/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 +pair_coeff * * oxdna2/stk seqav ${T} 1.3523 2.6717 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 * * oxdna2/stk seqav 0.1 1.3523 2.6717 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 * * oxdna2/hbond seqav 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 oxdna2/hbond seqav 1.0678 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 oxdna2/hbond seqav 1.0678 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 * * oxdna2/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 * * oxdna2/coaxstk 58.5 0.4 0.6 0.22 0.58 2.0 2.891592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 40.0 3.116592653589793 +pair_coeff * * oxdna2/dh ${T} 1.0 0.815 +pair_coeff * * oxdna2/dh 0.1 1.0 0.815 + +# NVE ensemble +fix 1 all nve/dot +#fix 1 all nve/dotc/langevin ${T} ${T} 0.03 457145 angmom 10 +#fix 1 all nve/asphere +#fix 2 all langevin ${T} ${T} 0.03 457145 angmom 10 + +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 = ${etot}" screen yes +fix 5 all print 1000 "$(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_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 = 2.6274 + ghost atom cutoff = 2.6274 + binsize = 1.3137, bins = 31 31 31 + 6 neighbor lists, perpetual/occasional/extra = 6 0 0 + (1) pair oxdna2/excv, perpetual + attributes: half, newton off + pair build: half/bin/newtoff + stencil: half/bin/3d/newtoff + bin: standard + (2) pair oxdna2/stk, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (3) pair oxdna2/hbond, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (4) pair oxdna2/xstk, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (5) pair oxdna2/coaxstk, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (6) pair oxdna2/dh, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 3.023 | 3.023 | 3.023 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0 -1.4712768 0.009525411 -1.4617514 4.663076e-06 +1000 ekin = 0.00113086229080528 | erot = 0.0043101016040658 | epot = -14.6229549982368 | etot = -14.617514034342 +2000 ekin = 0.0044853322434243 | erot = 0.0171407706505008 | epot = -14.6391401372615 | etot = -14.6175140343675 +3000 ekin = 0.00995035259649285 | erot = 0.0381961780846484 | epot = -14.6656605650904 | etot = -14.6175140344093 +4000 ekin = 0.0173418024862054 | erot = 0.0669935184860634 | epot = -14.7018493554381 | etot = -14.6175140344659 +5000 ekin = 0.0264109356286075 | erot = 0.102878288094517 | epot = -14.7468032582586 | etot = -14.6175140345355 +6000 ekin = 0.0368533113591442 | erot = 0.14504542056987 | epot = -14.7994127665447 | etot = -14.6175140346157 +7000 ekin = 0.0483200640564843 | erot = 0.192565862515508 | epot = -14.8583999612756 | etot = -14.6175140347036 +8000 ekin = 0.0604312317605998 | erot = 0.244417870131508 | epot = -14.9223631366883 | etot = -14.6175140347962 +9000 ekin = 0.0727907119671751 | erot = 0.299521949931839 | epot = -14.989826696789 | etot = -14.6175140348899 +10000 ekin = 0.0850022498875221 | erot = 0.356777997217902 | epot = -15.0592942820869 | etot = -14.6175140349815 +11000 ekin = 0.0966857134041704 | erot = 0.415102860829614 | epot = -15.1293026093013 | etot = -14.6175140350675 +12000 ekin = 0.107492790688446 | erot = 0.473466334178045 | epot = -15.1984731600115 | etot = -14.617514035145 +13000 ekin = 0.117121180381715 | erot = 0.530923485009724 | epot = -15.2655587006029 | etot = -14.6175140352115 +14000 ekin = 0.125326348459166 | erot = 0.586641324447693 | epot = -15.329481708172 | etot = -14.6175140352651 +15000 ekin = 0.131930017119452 | erot = 0.639918104234695 | epot = -15.389362156659 | etot = -14.6175140353048 +16000 ekin = 0.136824741331535 | erot = 0.690194029501056 | epot = -15.4445328061632 | etot = -14.6175140353306 +17000 ekin = 0.139974218116303 | erot = 0.73705286614779 | epot = -15.4945411196072 | etot = -14.6175140353432 +18000 ekin = 0.141409342139924 | erot = 0.780214750583505 | epot = -15.5391381280674 | etot = -14.617514035344 +19000 ekin = 0.14122042490348 | erot = 0.819521373491594 | epot = -15.5782558337303 | etot = -14.6175140353352 +20000 ekin = 0.139546371890615 | erot = 0.854915474127934 | epot = -15.6119758813378 | etot = -14.6175140353193 +21000 ekin = 0.136561897558623 | erot = 0.886417110947779 | epot = -15.6404930438051 | etot = -14.6175140352987 +22000 ekin = 0.132464002543739 | erot = 0.914099368829953 | epot = -15.6640774066495 | etot = -14.6175140352758 +23000 ekin = 0.127458921012922 | erot = 0.938065991541773 | epot = -15.6830389478072 | etot = -14.6175140352525 +24000 ekin = 0.121750582423385 | erot = 0.958432936326242 | epot = -15.6976975539802 | etot = -14.6175140352305 +25000 ekin = 0.115531361418989 | erot = 0.97531514293118 | epot = -15.7083605395609 | etot = -14.6175140352107 +26000 ekin = 0.108975565586104 | erot = 0.988819027952036 | epot = -15.7153086287315 | etot = -14.6175140351934 +27000 ekin = 0.102235785319049 | erot = 0.999040485514132 | epot = -15.7187903060115 | etot = -14.6175140351783 +28000 ekin = 0.095441943431881 | erot = 1.00606759140964 | epot = -15.7190235700066 | etot = -14.6175140351651 +29000 ekin = 0.0887026587343887 | erot = 1.00998681843601 | epot = -15.7162035123233 | etot = -14.6175140351529 +30000 ekin = 0.0821083868014372 | erot = 1.01089138149893 | epot = -15.7105138034411 | etot = -14.6175140351407 +31000 ekin = 0.0757357206087773 | erot = 1.00889031641317 | epot = -15.7021400721498 | etot = -14.6175140351278 +32000 ekin = 0.0696522149388972 | erot = 1.00411701389994 | epot = -15.691283263952 | etot = -14.6175140351132 +33000 ekin = 0.0639211300028632 | erot = 0.996736133735177 | epot = -15.6781712988344 | etot = -14.6175140350964 +34000 ekin = 0.0586055597939536 | erot = 0.986948071943124 | epot = -15.6630676668141 | etot = -14.617514035077 +35000 ekin = 0.0537715085519321 | erot = 0.97499041461744 | epot = -15.6462759582244 | etot = -14.617514035055 +36000 ekin = 0.0494895953264297 | erot = 0.961136064967259 | epot = -15.6281396953245 | etot = -14.6175140350308 +37000 ekin = 0.0458351949405726 | erot = 0.945687966086967 | epot = -15.6090371960325 | etot = -14.617514035005 +38000 ekin = 0.0428869588016531 | erot = 0.928970560852795 | epot = -15.5893715546332 | etot = -14.6175140349787 +39000 ekin = 0.0407237982122988 | erot = 0.9113183396798 | epot = -15.5695561728451 | etot = -14.617514034953 +40000 ekin = 0.0394205547754457 | erot = 0.893062038097747 | epot = -15.5499966278026 | etot = -14.6175140349294 +41000 ekin = 0.0390427256107104 | erot = 0.874513269990878 | epot = -15.5310700305109 | etot = -14.6175140349093 +42000 ekin = 0.0396407506458402 | erot = 0.855948622306271 | epot = -15.5131034078461 | etot = -14.617514034894 +43000 ekin = 0.0412444930542154 | erot = 0.837594480923697 | epot = -15.4963530088628 | etot = -14.6175140348849 +44000 ekin = 0.0438586280730372 | erot = 0.819614069272971 | epot = -15.4809867322287 | etot = -14.6175140348826 +45000 ekin = 0.0474596621516281 | erot = 0.802098297010783 | epot = -15.4670719940501 | etot = -14.6175140348877 +46000 ekin = 0.0519951857192148 | erot = 0.785061947877571 | epot = -15.4545711684965 | etot = -14.6175140348997 +47000 ekin = 0.0573856747191636 | erot = 0.76844639238657 | epot = -15.4433461020232 | etot = -14.6175140349174 +48000 ekin = 0.0635286843632004 | erot = 0.75212933501618 | epot = -15.433172054319 | etot = -14.6175140349396 +49000 ekin = 0.070304673538874 | erot = 0.735941123250837 | epot = -15.4237598317539 | etot = -14.6175140349642 +50000 ekin = 0.0775831019857076 | erot = 0.719686007781425 | epot = -15.4147831447563 | etot = -14.6175140349892 +51000 ekin = 0.0852270843845694 | erot = 0.703165726695028 | epot = -15.4059068460928 | etot = -14.6175140350132 +52000 ekin = 0.0930950223451647 | erot = 0.686202231166125 | epot = -15.396811288546 | etot = -14.6175140350347 +53000 ekin = 0.101038429252995 | erot = 0.668656546988927 | epot = -15.3872090112954 | etot = -14.6175140350535 +54000 ekin = 0.10889654098061 | erot = 0.650441726174306 | epot = -15.3768523022246 | etot = -14.6175140350697 +55000 ekin = 0.116489881626234 | erot = 0.631529329348001 | epot = -15.3655332460579 | etot = -14.6175140350836 +56000 ekin = 0.12361610349192 | erot = 0.611950383382611 | epot = -15.35308052197 | etot = -14.6175140350954 +57000 ekin = 0.130051530401153 | erot = 0.591792721317295 | epot = -15.3393582868232 | etot = -14.6175140351048 +58000 ekin = 0.135560625193501 | erot = 0.571196690673292 | epot = -15.3242713509773 | etot = -14.6175140351105 +59000 ekin = 0.139913350827135 | erot = 0.550350463180279 | epot = -15.307777849119 | etot = -14.6175140351115 +60000 ekin = 0.142907875045794 | erot = 0.529485019662529 | epot = -15.2899069298147 | etot = -14.6175140351063 +61000 ekin = 0.144394224777542 | erot = 0.508867904998907 | epot = -15.2707761648706 | etot = -14.6175140350941 +62000 ekin = 0.144294003785763 | erot = 0.488794507592477 | epot = -15.2506025464531 | etot = -14.6175140350748 +63000 ekin = 0.142612256998146 | erot = 0.469576039421557 | epot = -15.2297023314688 | etot = -14.6175140350491 +64000 ekin = 0.139439544726902 | erot = 0.45152434495459 | epot = -15.2084779247003 | etot = -14.6175140350188 +65000 ekin = 0.134944526553566 | erot = 0.434934714913839 | epot = -15.1873932764535 | etot = -14.6175140349861 +66000 ekin = 0.129359146358223 | erot = 0.420068607767106 | epot = -15.1669417890788 | etot = -14.6175140349535 +67000 ekin = 0.122959458764236 | erot = 0.407138362059705 | epot = -15.1476118557469 | etot = -14.617514034923 +68000 ekin = 0.116045210525559 | erot = 0.396295631876262 | epot = -15.1298548772986 | etot = -14.6175140348968 +69000 ekin = 0.108920722072365 | erot = 0.38762458997195 | epot = -15.1140593469202 | etot = -14.6175140348758 +70000 ekin = 0.101878740729572 | erot = 0.381140173640836 | epot = -15.1005329492313 | etot = -14.6175140348609 +71000 ekin = 0.0951880561484016 | erot = 0.376791007701538 | epot = -15.0894930987019 | etot = -14.617514034852 +72000 ekin = 0.0890849677261927 | erot = 0.374466237250371 | epot = -15.0810652398255 | etot = -14.6175140348489 +73000 ekin = 0.0837682427021612 | erot = 0.374005347599889 | epot = -15.0752876251531 | etot = -14.617514034851 +74000 ekin = 0.0793969849744096 | erot = 0.375210076750601 | epot = -15.0721210965825 | etot = -14.6175140348575 +75000 ekin = 0.0760907865069267 | erot = 0.377857644572265 | epot = -15.0714624659463 | etot = -14.6175140348671 +76000 ekin = 0.0739315834908328 | erot = 0.381714646755152 | epot = -15.0731602651247 | etot = -14.6175140348788 +77000 ekin = 0.0729667273608161 | erot = 0.386551032956121 | epot = -15.0770317952083 | etot = -14.6175140348914 +78000 ekin = 0.073212865507933 | erot = 0.392153586683229 | epot = -15.0828804870951 | etot = -14.617514034904 +79000 ekin = 0.074660287835072 | erot = 0.398338263929461 | epot = -15.09051258668 | etot = -14.6175140349155 +80000 ekin = 0.0772774298944847 | erot = 0.404960669863083 | epot = -15.0997521346826 | etot = -14.6175140349251 +81000 ekin = 0.0810152396746107 | erot = 0.411923913359048 | epot = -15.1104531879657 | etot = -14.617514034932 +82000 ekin = 0.0858111278279411 | erot = 0.419183131304986 | epot = -15.1225082940691 | etot = -14.6175140349362 +83000 ekin = 0.0915922459205373 | erot = 0.426746154030553 | epot = -15.1358524348887 | etot = -14.6175140349376 +84000 ekin = 0.0982778862653023 | erot = 0.434670094582779 | epot = -15.1504620157846 | etot = -14.6175140349365 +85000 ekin = 0.105780875252123 | erot = 0.443054055542032 | epot = -15.1663489657278 | etot = -14.6175140349337 +86000 ekin = 0.114007936320491 | erot = 0.452028591870552 | epot = -15.183550563121 | etot = -14.6175140349299 +87000 ekin = 0.122859117093021 | erot = 0.461742961599068 | epot = -15.2021161136185 | etot = -14.6175140349264 +88000 ekin = 0.132226490250365 | erot = 0.472351454260961 | epot = -15.2220919794351 | etot = -14.6175140349238 +89000 ekin = 0.14199243043518 | erot = 0.484000150228927 | epot = -15.2435066155872 | etot = -14.6175140349231 +90000 ekin = 0.152027823848745 | erot = 0.49681531383988 | epot = -15.2663571726137 | etot = -14.6175140349251 +91000 ekin = 0.162190574344125 | erot = 0.510894287760631 | epot = -15.2905988970349 | etot = -14.6175140349302 +92000 ekin = 0.172324730223241 | erot = 0.526299304076712 | epot = -15.3161380692387 | etot = -14.6175140349387 +93000 ekin = 0.182260479602514 | erot = 0.543054150883983 | epot = -15.342828665437 | etot = -14.6175140349505 +94000 ekin = 0.191815166424497 | erot = 0.561143224560487 | epot = -15.3704724259505 | etot = -14.6175140349655 +95000 ekin = 0.200795384589871 | erot = 0.580512230413669 | epot = -15.398821649987 | etot = -14.6175140349834 +96000 ekin = 0.209000133284301 | erot = 0.601069706845445 | epot = -15.4275838751336 | etot = -14.6175140350039 +97000 ekin = 0.216224974983076 | erot = 0.622688639933065 | epot = -15.4564276499427 | etot = -14.6175140350266 +98000 ekin = 0.222267131485452 | erot = 0.645207670246426 | epot = -15.4849888367829 | etot = -14.617514035051 +99000 ekin = 0.226931474008822 | erot = 0.668431711040234 | epot = -15.5128772201258 | etot = -14.6175140350768 +100000 ekin = 0.230037392185194 | erot = 0.692132125756912 | epot = -15.5396835530455 | etot = -14.6175140351034 +101000 ekin = 0.231426538774339 | erot = 0.716046886549487 | epot = -15.5649874604541 | etot = -14.6175140351302 +102000 ekin = 0.230971416186116 | erot = 0.739881303910906 | epot = -15.5883667552535 | etot = -14.6175140351565 +103000 ekin = 0.228584676860968 | erot = 0.763309953365433 | epot = -15.6094086654079 | etot = -14.6175140351815 +104000 ekin = 0.224228843046698 | erot = 0.785980326921886 | epot = -15.6277232051725 | etot = -14.6175140352039 +105000 ekin = 0.217925953180593 | erot = 0.807518535460022 | epot = -15.6429585238635 | etot = -14.6175140352229 +106000 ekin = 0.209766205881976 | erot = 0.827537066837565 | epot = -15.6548173079567 | etot = -14.6175140352372 +107000 ekin = 0.19991466311948 | erot = 0.845644346598459 | epot = -15.6630730449638 | etot = -14.6175140352459 +108000 ekin = 0.188614735691129 | erot = 0.861455562303715 | epot = -15.6675843332431 | etot = -14.6175140352483 +109000 ekin = 0.176187061061687 | erot = 0.874603999194433 | epot = -15.6683050955002 | etot = -14.6175140352441 +110000 ekin = 0.163022626611995 | erot = 0.88475208463374 | epot = -15.6652887464792 | etot = -14.6175140352335 +111000 ekin = 0.14956938211077 | erot = 0.89160140093568 | epot = -15.6586848182637 | etot = -14.6175140352173 +112000 ekin = 0.136312261124986 | erot = 0.8949011206007 | epot = -15.6487274169225 | etot = -14.6175140351968 +113000 ekin = 0.123747404857758 | erot = 0.894454602033368 | epot = -15.6357160420648 | etot = -14.6175140351736 +114000 ekin = 0.112352324429831 | erot = 0.890124196452667 | epot = -15.6199905560322 | etot = -14.6175140351497 +115000 ekin = 0.102554569787556 | erot = 0.881834585426713 | epot = -15.6019031903412 | etot = -14.6175140351269 +116000 ekin = 0.0947020047096738 | erot = 0.869575126614186 | epot = -15.5817911664307 | etot = -14.6175140351068 +117000 ekin = 0.0890378681937318 | erot = 0.853401690493949 | epot = -15.559953593778 | etot = -14.6175140350903 +118000 ekin = 0.0856833736308548 | erot = 0.833438318818926 | epot = -15.5366357275277 | etot = -14.6175140350779 +119000 ekin = 0.0846297171118248 | erot = 0.809878764032089 | epot = -15.5120225162133 | etot = -14.6175140350694 +120000 ekin = 0.0857402026936468 | erot = 0.782987649501416 | epot = -15.4862418872589 | etot = -14.6175140350638 +121000 ekin = 0.088761978164944 | erot = 0.753100709615785 | epot = -15.4593767228408 | etot = -14.61751403506 +122000 ekin = 0.0933458418336512 | erot = 0.720623403982127 | epot = -15.4314832808722 | etot = -14.6175140350564 +123000 ekin = 0.0990718975139699 | erot = 0.68602719834959 | epot = -15.4026131309152 | etot = -14.6175140350516 +124000 ekin = 0.105478567535099 | erot = 0.649842971567299 | epot = -15.3728355741467 | etot = -14.6175140350443 +125000 ekin = 0.112092583657528 | erot = 0.61265130691034 | epot = -15.3422579256011 | etot = -14.6175140350332 +126000 ekin = 0.118457948670349 | erot = 0.575069793125981 | epot = -15.3110417768144 | etot = -14.617514035018 +127000 ekin = 0.124162352097832 | erot = 0.537737821903371 | epot = -15.2794142089993 | etot = -14.6175140349981 +128000 ekin = 0.128860000475183 | erot = 0.501299660072983 | epot = -15.2476736955218 | etot = -14.6175140349736 +129000 ekin = 0.132290197681538 | erot = 0.466386755141783 | epot = -15.2161909877681 | etot = -14.6175140349448 +130000 ekin = 0.134291248323408 | erot = 0.433600287194685 | epot = -15.1854055704302 | etot = -14.6175140349121 +131000 ekin = 0.134809368079367 | erot = 0.403494917851113 | epot = -15.1558183208069 | etot = -14.6175140348764 +132000 ekin = 0.133902311413259 | erot = 0.376564532721602 | epot = -15.1279808789733 | etot = -14.6175140348385 +133000 ekin = 0.131737425950174 | erot = 0.353230559449875 | epot = -15.1024820201993 | etot = -14.6175140347993 +134000 ekin = 0.128583872250139 | erot = 0.333833200745338 | epot = -15.0799311077557 | etot = -14.6175140347602 +135000 ekin = 0.124798858319487 | erot = 0.31862567876175 | epot = -15.0609385718037 | etot = -14.6175140347224 +136000 ekin = 0.12080796695122 | erot = 0.307771366705934 | epot = -15.0460933683448 | etot = -14.6175140346877 +137000 ekin = 0.117080018573556 | erot = 0.301343503849859 | epot = -15.0359375570811 | etot = -14.6175140346577 +138000 ekin = 0.114097404451637 | erot = 0.299327064918768 | epot = -15.0309385040046 | etot = -14.6175140346342 +139000 ekin = 0.112323403877397 | erot = 0.301622293047273 | epot = -15.0314597315437 | etot = -14.6175140346191 +140000 ekin = 0.112168587317134 | erot = 0.308049410073558 | epot = -15.0377320320047 | etot = -14.617514034614 +141000 ekin = 0.113958896787483 | erot = 0.318354084563277 | epot = -15.0498270159712 | etot = -14.6175140346204 +142000 ekin = 0.117908250110044 | erot = 0.332213334114174 | epot = -15.0676356188633 | etot = -14.6175140346391 +143000 ekin = 0.124098500240116 | erot = 0.349241744868859 | epot = -15.0908542797794 | etot = -14.6175140346704 +144000 ekin = 0.132469049162244 | erot = 0.36899804234383 | epot = -15.1189811262199 | etot = -14.6175140347138 +145000 ekin = 0.142817534773294 | erot = 0.390992018433025 | epot = -15.1513235879745 | etot = -14.6175140347682 +146000 ekin = 0.154812002594044 | erot = 0.414692148538822 | epot = -15.1870181859643 | etot = -14.6175140348315 +147000 ekin = 0.168013608208165 | erot = 0.43953414756317 | epot = -15.2250617906724 | etot = -14.6175140349011 +148000 ekin = 0.181907755044192 | erot = 0.46493071599216 | epot = -15.2643525060103 | etot = -14.617514034974 +149000 ekin = 0.195940689918404 | erot = 0.490282644230507 | epot = -15.3037373691959 | etot = -14.6175140350469 +150000 ekin = 0.209558115498161 | erot = 0.514991307802203 | epot = -15.3420634584171 | etot = -14.6175140351168 +151000 ekin = 0.222242375358722 | erot = 0.538472447669863 | epot = -15.3782288582089 | etot = -14.6175140351803 +152000 ekin = 0.233545181100895 | erot = 0.560170967504241 | epot = -15.4112301838403 | etot = -14.6175140352351 +153000 ekin = 0.243113638171897 | erot = 0.579575715963473 | epot = -15.4402033894145 | etot = -14.6175140352791 +154000 ekin = 0.250708030719563 | erot = 0.596234520730074 | epot = -15.4644565867606 | etot = -14.617514035311 +155000 ekin = 0.256210874594961 | erot = 0.609768185048496 | epot = -15.4834930949732 | etot = -14.6175140353298 +156000 ekin = 0.259627463842806 | erot = 0.619882772314079 | epot = -15.4970242714923 | etot = -14.6175140353354 +157000 ekin = 0.26107875673392 | erot = 0.626379517381585 | epot = -15.5049723094438 | etot = -14.6175140353283 +158000 ekin = 0.260787877594978 | erot = 0.629161788909624 | epot = -15.5074637018139 | etot = -14.6175140353093 +159000 ekin = 0.259061752299553 | erot = 0.628238692725195 | epot = -15.5048144803046 | etot = -14.6175140352799 +160000 ekin = 0.256269476948141 | erot = 0.623725097357881 | epot = -15.4975086095477 | etot = -14.6175140352417 +161000 ekin = 0.252818974262866 | erot = 0.615838055765116 | epot = -15.4861710652245 | etot = -14.6175140351965 +162000 ekin = 0.249133354781009 | erot = 0.604889772114047 | epot = -15.4715371620415 | etot = -14.6175140351465 +163000 ekin = 0.245628201594233 | erot = 0.591277407066157 | epot = -15.4544196437542 | etot = -14.6175140350938 +164000 ekin = 0.242690765770646 | erot = 0.5754701254003 | epot = -15.4356749262112 | etot = -14.6175140350402 +165000 ekin = 0.240661818237773 | erot = 0.557993868664013 | epot = -15.4161697218898 | etot = -14.617514034988 +166000 ekin = 0.239820672159938 | erot = 0.539414388849556 | epot = -15.3967490959484 | etot = -14.6175140349389 +167000 ekin = 0.24037368261711 | erot = 0.520319112884873 | epot = -15.3782068303964 | etot = -14.6175140348944 +168000 ekin = 0.24244635767351 | erot = 0.501298426047331 | epot = -15.3612588185771 | etot = -14.6175140348562 +169000 ekin = 0.246079081489649 | erot = 0.482926967022199 | epot = -15.3465200833372 | etot = -14.6175140348253 +170000 ekin = 0.2512263556708 | erot = 0.465745518941327 | epot = -15.334485909415 | etot = -14.6175140348028 +171000 ekin = 0.257759407502687 | erot = 0.450244072412507 | epot = -15.3255175147045 | etot = -14.6175140347893 +172000 ekin = 0.265471962315305 | erot = 0.436846557572436 | epot = -15.3198325546728 | etot = -14.617514034785 +173000 ekin = 0.274088992052948 | erot = 0.425897760801831 | epot = -15.3175007876449 | etot = -14.6175140347901 +174000 ekin = 0.283278228108448 | erot = 0.417652965987037 | epot = -15.3184452288997 | etot = -14.6175140348042 +175000 ekin = 0.292664164217591 | erot = 0.412270652066437 | epot = -15.3224488511105 | etot = -14.6175140348264 +176000 ekin = 0.301844276744599 | erot = 0.409808663992694 | epot = -15.3291669755931 | etot = -14.6175140348558 +177000 ekin = 0.310407103278429 | erot = 0.410224178772685 | epot = -15.3381453169418 | etot = -14.6175140348907 +178000 ekin = 0.317951707449239 | erot = 0.413377690532346 | epot = -15.3488434329111 | etot = -14.6175140349295 +179000 ekin = 0.324107901132174 | erot = 0.419041092198358 | epot = -15.3606630283006 | etot = -14.6175140349701 +180000 ekin = 0.328556397749118 | erot = 0.426909726006353 | epot = -15.3729801587658 | etot = -14.6175140350103 +181000 ekin = 0.331047834154798 | erot = 0.436618006901549 | epot = -15.3851798761042 | etot = -14.6175140350478 +182000 ekin = 0.331419420115411 | erot = 0.447757936313848 | epot = -15.3966913915096 | etot = -14.6175140350804 +183000 ekin = 0.329607792338432 | erot = 0.459899520064776 | epot = -15.4070213475094 | etot = -14.6175140351062 +184000 ekin = 0.325656516855951 | erot = 0.472611792132538 | epot = -15.4157823441122 | etot = -14.6175140351237 +185000 ekin = 0.319716934488103 | erot = 0.485483030926984 | epot = -15.4227140005474 | etot = -14.6175140351323 +186000 ekin = 0.312041347783061 | erot = 0.498138700397667 | epot = -15.4276940833127 | etot = -14.6175140351319 +187000 ekin = 0.302968200961952 | erot = 0.510255791848641 | epot = -15.4307380279341 | etot = -14.6175140351235 +188000 ekin = 0.292899787357099 | erot = 0.521572552051206 | epot = -15.4319863745165 | etot = -14.6175140351082 +189000 ekin = 0.282274048056294 | erot = 0.531893031493142 | epot = -15.4316811146379 | etot = -14.6175140350885 +190000 ekin = 0.271533034589587 | erot = 0.541086413296707 | epot = -15.4301334829529 | etot = -14.6175140350666 +191000 ekin = 0.261091384545769 | erot = 0.54908161018572 | epot = -15.4276870297764 | etot = -14.6175140350449 +192000 ekin = 0.251308489708551 | erot = 0.555858063434352 | epot = -15.4246805881686 | etot = -14.6175140350257 +193000 ekin = 0.242467771120031 | erot = 0.561433978654736 | epot = -15.4214157847852 | etot = -14.6175140350104 +194000 ekin = 0.2347655816246 | erot = 0.565853352187793 | epot = -15.4181329688123 | etot = -14.6175140349999 +195000 ekin = 0.228310848061445 | erot = 0.569173077812631 | epot = -15.4149979608682 | etot = -14.6175140349941 +196000 ekin = 0.223134890550306 | erot = 0.57145120860725 | epot = -15.4121001341502 | etot = -14.6175140349926 +197000 ekin = 0.219209242156003 | erot = 0.572737138233763 | epot = -15.409460415384 | etot = -14.6175140349943 +198000 ekin = 0.216468062809104 | erot = 0.573064123808166 | epot = -15.4070462216152 | etot = -14.6175140349979 +199000 ekin = 0.214831137522652 | erot = 0.572444258403913 | epot = -15.4047894309289 | etot = -14.6175140350023 +200000 ekin = 0.214223573902254 | erot = 0.57086576066316 | epot = -15.4026033695722 | etot = -14.6175140350067 +201000 ekin = 0.214589119166907 | erot = 0.568292309386801 | epot = -15.4003954635645 | etot = -14.6175140350107 +202000 ekin = 0.215895325602457 | erot = 0.564664121433424 | epot = -15.3980734820503 | etot = -14.6175140350145 +203000 ekin = 0.218130347570136 | erot = 0.559900543318492 | epot = -15.395544925907 | etot = -14.6175140350184 +204000 ekin = 0.221292667473869 | erot = 0.553904074217835 | epot = -15.3927107767149 | etot = -14.6175140350232 +205000 ekin = 0.225376258610798 | erot = 0.546565915588112 | epot = -15.3894562092286 | etot = -14.6175140350297 +206000 ekin = 0.230354397529151 | erot = 0.537773288683187 | epot = -15.3856417212507 | etot = -14.6175140350384 +207000 ekin = 0.236165428414771 | erot = 0.527418806929786 | epot = -15.3810982703936 | etot = -14.617514035049 +208000 ekin = 0.242703261860427 | erot = 0.515412077175151 | epot = -15.3756293740966 | etot = -14.617514035061 +209000 ekin = 0.249814382550021 | erot = 0.501693407691568 | epot = -15.3690218253148 | etot = -14.6175140350732 +210000 ekin = 0.257301864855649 | erot = 0.486249049965564 | epot = -15.361064949905 | etot = -14.6175140350838 +211000 ekin = 0.264935635394273 | erot = 0.469126912720557 | epot = -15.3515765832057 | etot = -14.6175140350909 +212000 ekin = 0.272467183646406 | erot = 0.450451153648061 | epot = -15.3404323723872 | etot = -14.6175140350927 +213000 ekin = 0.279646306736793 | erot = 0.430433702677846 | epot = -15.3275940445023 | etot = -14.6175140350876 +214000 ekin = 0.286237611276688 | erot = 0.409381288017783 | epot = -15.3131329343691 | etot = -14.6175140350746 +215000 ekin = 0.292034643872632 | erot = 0.387696263734527 | epot = -15.2972449426606 | etot = -14.6175140350534 +216000 ekin = 0.296870258152624 | erot = 0.365870567411729 | epot = -15.2802548605889 | etot = -14.6175140350245 +217000 ekin = 0.300622666324868 | erot = 0.344472695102956 | epot = -15.2626093964168 | etot = -14.617514034989 +218000 ekin = 0.303217269541043 | erot = 0.324128407398458 | epot = -15.2448597118882 | etot = -14.6175140349487 +219000 ekin = 0.304624843911682 | erot = 0.305496496152239 | epot = -15.2276353749694 | etot = -14.6175140349055 +220000 ekin = 0.304856982073792 | erot = 0.289241221676068 | epot = -15.2116122386118 | etot = -14.6175140348619 +221000 ekin = 0.303959749544065 | erot = 0.276003133762455 | epot = -15.1974769181266 | etot = -14.61751403482 +222000 ekin = 0.302006434070655 | erot = 0.266369862265548 | epot = -15.1858903311184 | etot = -14.6175140347822 +223000 ekin = 0.299090105490396 | erot = 0.260848208954625 | epot = -15.1774523491954 | etot = -14.6175140347503 +224000 ekin = 0.29531650374511 | erot = 0.259838588557332 | epot = -15.1726691270288 | etot = -14.6175140347264 +225000 ekin = 0.290797600317434 | erot = 0.263612591735795 | epot = -15.1719242267649 | etot = -14.6175140347117 +226000 ekin = 0.285646103232653 | erot = 0.272294318080247 | epot = -15.1754544560203 | etot = -14.6175140347074 +227000 ekin = 0.279971018689074 | erot = 0.285846075011501 | epot = -15.1833311284151 | etot = -14.6175140347145 +228000 ekin = 0.273874374727583 | erot = 0.304059069119542 | epot = -15.1954474785804 | etot = -14.6175140347333 +229000 ekin = 0.267449174159942 | erot = 0.326549807965912 | epot = -15.2115130168895 | etot = -14.6175140347636 +230000 ekin = 0.260778614118952 | erot = 0.352763004039877 | epot = -15.2310556529637 | etot = -14.6175140348048 +231000 ekin = 0.253936564976955 | erot = 0.381981763344646 | epot = -15.2534323631772 | etot = -14.6175140348556 +232000 ekin = 0.24698923084228 | erot = 0.413345683736504 | epot = -15.2778489494931 | etot = -14.6175140349143 +233000 ekin = 0.239997814735683 | erot = 0.445877135783545 | epot = -15.3033889854978 | etot = -14.6175140349785 +234000 ekin = 0.233021891669698 | erot = 0.478515439398703 | epot = -15.3290513661138 | etot = -14.6175140350454 +235000 ekin = 0.226123071286244 | erot = 0.510157919201248 | epot = -15.3537950255994 | etot = -14.6175140351119 +236000 ekin = 0.219368436952614 | erot = 0.539706010633753 | epot = -15.3765884827609 | etot = -14.6175140351745 +237000 ekin = 0.212833212708479 | erot = 0.566113832023268 | epot = -15.3964610799618 | etot = -14.6175140352301 +238000 ekin = 0.206602165162757 | erot = 0.588436180449468 | epot = -15.412552380888 | etot = -14.6175140352757 +239000 ekin = 0.200769360307635 | erot = 0.605872583258753 | epot = -15.4241559788757 | etot = -14.6175140353093 +240000 ekin = 0.195436190928488 | erot = 0.617803458378408 | epot = -15.4307536846362 | etot = -14.6175140353293 +241000 ekin = 0.190707920284559 | erot = 0.623817360381655 | epot = -15.4320393160013 | etot = -14.6175140353351 +242000 ekin = 0.186689132523883 | erot = 0.623726737660644 | epot = -15.4279299055112 | etot = -14.6175140353267 +243000 ekin = 0.18347888087463 | erot = 0.61757185737741 | epot = -15.418564773557 | etot = -14.617514035305 +244000 ekin = 0.181166166759762 | erot = 0.60561292371356 | epot = -15.4042931257446 | etot = -14.6175140352713 +245000 ekin = 0.179826690515581 | erot = 0.588311983398978 | epot = -15.3856527091421 | etot = -14.6175140352276 +246000 ekin = 0.179521473344392 | erot = 0.566306329740652 | epot = -15.3633418382609 | etot = -14.6175140351758 +247000 ekin = 0.180297726608685 | erot = 0.54037552872489 | epot = -15.3381872904519 | etot = -14.6175140351184 +248000 ekin = 0.182192022180427 | erot = 0.511404282992934 | epot = -15.3111103402306 | etot = -14.6175140350572 +249000 ekin = 0.185235475058219 | erot = 0.480343275338998 | epot = -15.2830927853917 | etot = -14.6175140349945 +250000 ekin = 0.18946032457762 | erot = 0.448169956263045 | epot = -15.2551443157728 | etot = -14.6175140349321 +251000 ekin = 0.194907020011059 | erot = 0.415851007133659 | epot = -15.2282720620165 | etot = -14.6175140348718 +252000 ekin = 0.201630699422451 | erot = 0.384307951122869 | epot = -15.2034526853603 | etot = -14.617514034815 +253000 ekin = 0.209705815254746 | erot = 0.354387113740477 | epot = -15.1816069637584 | etot = -14.6175140347632 +254000 ekin = 0.219227629545986 | erot = 0.326834860919931 | epot = -15.1635765251836 | etot = -14.6175140347177 +255000 ekin = 0.230309407956005 | erot = 0.302278768995696 | epot = -15.1501022116313 | etot = -14.6175140346796 +256000 ekin = 0.243074422920893 | erot = 0.281215109558497 | epot = -15.1418035671295 | etot = -14.6175140346501 +257000 ekin = 0.257642364628865 | erot = 0.264002762945737 | epot = -15.139159162205 | etot = -14.6175140346304 +258000 ekin = 0.274110461102935 | erot = 0.250863404057276 | epot = -15.1424878997817 | etot = -14.6175140346215 +259000 ekin = 0.292530483428745 | erot = 0.241887528332562 | epot = -15.1519320463858 | etot = -14.6175140346245 +260000 ekin = 0.312883750214262 | erot = 0.237045600990929 | epot = -15.167443385845 | etot = -14.6175140346398 +261000 ekin = 0.335057071665646 | erot = 0.23620332462488 | epot = -15.1887744309582 | etot = -14.6175140346677 +262000 ekin = 0.358823075932977 | erot = 0.239139750883904 | epot = -15.2154768615246 | etot = -14.6175140347077 +263000 ekin = 0.383828346058697 | erot = 0.24556675356939 | epot = -15.2469091343868 | etot = -14.6175140347588 +264000 ekin = 0.409592161639846 | erot = 0.25514829095879 | epot = -15.2822544874178 | etot = -14.6175140348192 +265000 ekin = 0.435517425641053 | erot = 0.267517972446926 | epot = -15.3205494329745 | etot = -14.6175140348865 +266000 ekin = 0.460913759434934 | erot = 0.28229374222826 | epot = -15.3607215366211 | etot = -14.6175140349579 +267000 ekin = 0.485031075314244 | erot = 0.299088986461549 | epot = -15.4016340968062 | etot = -14.6175140350304 +268000 ekin = 0.507100517474285 | erot = 0.317519986657596 | epot = -15.4421345392328 | etot = -14.6175140351009 +269000 ekin = 0.526378761164296 | erot = 0.337210258004039 | epot = -15.4811030543346 | etot = -14.6175140351662 +270000 ekin = 0.542191399558024 | erot = 0.357792786171182 | epot = -15.5174982209533 | etot = -14.6175140352241 +271000 ekin = 0.55397150127625 | erot = 0.378911394713957 | epot = -15.5503969312626 | etot = -14.6175140352724 +272000 ekin = 0.561290243477908 | erot = 0.400222387434508 | epot = -15.579026666222 | etot = -14.6175140353095 +273000 ekin = 0.563877614618956 | erot = 0.421397250044594 | epot = -15.6027888999983 | etot = -14.6175140353347 +274000 ekin = 0.561632338448697 | erot = 0.442126671656052 | epot = -15.6212730454525 | etot = -14.6175140353478 +275000 ekin = 0.554621238225524 | erot = 0.462125606775959 | epot = -15.6342608803503 | etot = -14.6175140353488 +276000 ekin = 0.543069132888247 | erot = 0.481138682332307 | epot = -15.6417218505594 | etot = -14.6175140353389 +277000 ekin = 0.527340979966703 | erot = 0.498945052082944 | epot = -15.6438000673687 | etot = -14.617514035319 +278000 ekin = 0.507918337218215 | erot = 0.515361832412993 | epot = -15.6407942049222 | etot = -14.617514035291 +279000 ekin = 0.485372319602766 | erot = 0.53024547360125 | epot = -15.6331318284605 | etot = -14.6175140352565 +280000 ekin = 0.460335116507262 | erot = 0.543490744710295 | epot = -15.6213398964351 | etot = -14.6175140352175 +281000 ekin = 0.433471859961099 | erot = 0.555027349455695 | epot = -15.606013244593 | etot = -14.6175140351762 +282000 ekin = 0.405454262481042 | erot = 0.564814480005611 | epot = -15.5877827776215 | etot = -14.6175140351348 +283000 ekin = 0.376937038993841 | erot = 0.572833827991569 | epot = -15.56728490208 | etot = -14.6175140350946 +284000 ekin = 0.348537747962758 | erot = 0.579081711929156 | epot = -15.5451334949486 | etot = -14.6175140350567 +285000 ekin = 0.320820372083395 | erot = 0.583561068644996 | epot = -15.5218954757513 | etot = -14.6175140350229 +286000 ekin = 0.294282726921591 | erot = 0.586274110944376 | epot = -15.49807087286 | etot = -14.617514034994 +287000 ekin = 0.269347634013421 | erot = 0.58721647590847 | epot = -15.4740781448926 | etot = -14.6175140349707 +288000 ekin = 0.246357704467551 | erot = 0.586373659771232 | epot = -15.450245399192 | etot = -14.6175140349532 +289000 ekin = 0.22557352214567 | erot = 0.583720426230562 | epot = -15.4268079833179 | etot = -14.6175140349417 +290000 ekin = 0.207174962818393 | erot = 0.57922365744791 | epot = -15.4039126552014 | etot = -14.6175140349351 +291000 ekin = 0.191265313940187 | erot = 0.572848780862473 | epot = -15.3816281297352 | etot = -14.6175140349326 +292000 ekin = 0.177877757396419 | erot = 0.564569470031942 | epot = -15.3599612623613 | etot = -14.617514034933 +293000 ekin = 0.166983649288418 | erot = 0.554379837681261 | epot = -15.3388775219044 | etot = -14.6175140349348 +294000 ekin = 0.158501898150678 | erot = 0.542307895558042 | epot = -15.3183238286452 | etot = -14.6175140349364 +295000 ekin = 0.152308641379645 | erot = 0.528428741575596 | epot = -15.298251417892 | etot = -14.6175140349367 +296000 ekin = 0.148246390134139 | erot = 0.512875830575803 | epot = -15.2786362556445 | etot = -14.6175140349346 +297000 ekin = 0.146131889948737 | erot = 0.495848833634457 | epot = -15.2594947585125 | etot = -14.6175140349293 +298000 ekin = 0.145762142540829 | erot = 0.477616979344766 | epot = -15.2408931568064 | etot = -14.6175140349208 +299000 ekin = 0.146918339842591 | erot = 0.458517327975552 | epot = -15.2229497027275 | etot = -14.6175140349094 +300000 ekin = 0.149367830717969 | erot = 0.438948042713275 | epot = -15.205829908327 | etot = -14.6175140348958 +301000 ekin = 0.152864610233931 | erot = 0.419357266834875 | epot = -15.1897359119496 | etot = -14.6175140348808 +302000 ekin = 0.157149122640062 | erot = 0.400228590599294 | epot = -15.1748917481051 | etot = -14.6175140348658 +303000 ekin = 0.16194834771892 | erot = 0.382064246008704 | epot = -15.1615266285792 | etot = -14.6175140348516 +304000 ekin = 0.166977167327322 | erot = 0.365367110080369 | epot = -15.1498583122469 | etot = -14.6175140348392 +305000 ekin = 0.171941885875759 | erot = 0.350622387002877 | epot = -15.1400783077083 | etot = -14.6175140348297 +306000 ekin = 0.176546522696758 | erot = 0.338279561365245 | epot = -15.1323401188853 | etot = -14.6175140348233 +307000 ekin = 0.180502080572099 | erot = 0.328734935092634 | epot = -15.1267510504853 | etot = -14.6175140348206 +308000 ekin = 0.183539117579173 | erot = 0.32231506851894 | epot = -15.1233682209196 | etot = -14.6175140348214 +309000 ekin = 0.185422589168761 | erot = 0.31926113518105 | epot = -15.1221977591756 | etot = -14.6175140348258 +310000 ekin = 0.18596838252546 | erot = 0.319714556778101 | epot = -15.1231969741369 | etot = -14.6175140348333 +311000 ekin = 0.185060444471766 | erot = 0.323704474533048 | epot = -15.1262789538485 | etot = -14.6175140348436 +312000 ekin = 0.18266705569995 | erot = 0.331137883754578 | epot = -15.1313189743107 | etot = -14.6175140348562 +313000 ekin = 0.178854671448202 | erot = 0.341793554574001 | epot = -15.1381622608926 | etot = -14.6175140348704 +314000 ekin = 0.173797674113419 | erot = 0.355321045101389 | epot = -15.1466327541005 | etot = -14.6175140348857 +315000 ekin = 0.167782440686126 | erot = 0.371246117949507 | epot = -15.1565425935371 | etot = -14.6175140349014 +316000 ekin = 0.161204347699483 | erot = 0.388983636697569 | epot = -15.1677020193138 | etot = -14.6175140349167 +317000 ekin = 0.154556738723145 | erot = 0.407858516720337 | epot = -15.1799292903744 | etot = -14.6175140349309 +318000 ekin = 0.148411457828143 | erot = 0.427134549770667 | epot = -15.1930600425422 | etot = -14.6175140349434 +319000 ekin = 0.143391260343367 | erot = 0.446049980955804 | epot = -15.2069552762529 | etot = -14.6175140349537 +320000 ekin = 0.140135163879429 | erot = 0.463857713006082 | epot = -15.2215069118471 | etot = -14.6175140349616 +321000 ekin = 0.139258496830789 | erot = 0.479867117343116 | epot = -15.2366396491412 | etot = -14.6175140349673 +322000 ekin = 0.141309963686665 | erot = 0.493483840953484 | epot = -15.2523078396112 | etot = -14.6175140349711 +323000 ekin = 0.146728465401823 | erot = 0.504243890594755 | epot = -15.2684863909706 | etot = -14.6175140349741 +324000 ekin = 0.155802740978128 | erot = 0.511838753068286 | epot = -15.285155529024 | etot = -14.6175140349776 +325000 ekin = 0.168637192339279 | erot = 0.516129344219886 | epot = -15.3022805715426 | etot = -14.6175140349834 +326000 ekin = 0.185127492740314 | erot = 0.517147991937071 | epot = -15.31978951967 | etot = -14.6175140349926 +327000 ekin = 0.204949583924698 | erot = 0.515089155112464 | epot = -15.3375527740434 | etot = -14.6175140350062 +328000 ekin = 0.227565145375698 | erot = 0.510290835145397 | epot = -15.3553700155455 | etot = -14.6175140350244 +329000 ekin = 0.252245305620947 | erot = 0.503209396461946 | epot = -15.3729687371292 | etot = -14.6175140350463 +330000 ekin = 0.278112223737838 | erot = 0.494390678508285 | epot = -15.3900169373164 | etot = -14.6175140350703 +331000 ekin = 0.304195517643728 | erot = 0.484439927615862 | epot = -15.4061494803532 | etot = -14.6175140350936 +332000 ekin = 0.329497983391289 | erot = 0.473992405220338 | epot = -15.4210044237253 | etot = -14.6175140351137 +333000 ekin = 0.353063353197021 | erot = 0.463685785197061 | epot = -15.4342631735221 | etot = -14.617514035128 +334000 ekin = 0.374038491014966 | erot = 0.454134842084351 | epot = -15.4456873682339 | etot = -14.6175140351346 +335000 ekin = 0.391723520498624 | erot = 0.44590856262641 | epot = -15.4551461182577 | etot = -14.6175140351327 +336000 ekin = 0.405605581596876 | erot = 0.439509690041266 | epot = -15.4626293067607 | etot = -14.6175140351225 +337000 ekin = 0.415374601836511 | erot = 0.435356764652945 | epot = -15.4682454015947 | etot = -14.6175140351053 +338000 ekin = 0.420921997008494 | erot = 0.4337688621957 | epot = -15.4722048942871 | etot = -14.6175140350829 +339000 ekin = 0.422325110445994 | erot = 0.434953376212245 | epot = -15.4747925217162 | etot = -14.6175140350579 +340000 ekin = 0.419821259879065 | erot = 0.438997304560045 | epot = -15.4763325994719 | etot = -14.6175140350328 +341000 ekin = 0.413775534579932 | erot = 0.445862573585468 | epot = -15.4771521431752 | etot = -14.6175140350098 +342000 ekin = 0.404646174019828 | erot = 0.455385967573506 | epot = -15.4775461765844 | etot = -14.617514034991 +343000 ekin = 0.392950705832007 | erot = 0.467284215126369 | epot = -15.4777489559361 | etot = -14.6175140349777 +344000 ekin = 0.379235231728315 | erot = 0.481164689425287 | epot = -15.4779139561242 | etot = -14.6175140349706 +345000 ekin = 0.364048459932831 | erot = 0.49654196729344 | epot = -15.4781044621959 | etot = -14.6175140349696 +346000 ekin = 0.347921358320248 | erot = 0.512860132814242 | epot = -15.4782955261082 | etot = -14.6175140349738 +347000 ekin = 0.331352665808313 | erot = 0.529520204052381 | epot = -15.4783869048424 | etot = -14.6175140349817 +348000 ekin = 0.314799955037007 | erot = 0.545911447468509 | epot = -15.478225437497 | etot = -14.6175140349915 +349000 ekin = 0.298675493175969 | erot = 0.561444708833552 | epot = -15.4776342370106 | etot = -14.6175140350011 +350000 ekin = 0.28334581552179 | erot = 0.575585348315622 | epot = -15.4764451988457 | etot = -14.6175140350083 +351000 ekin = 0.269133730328657 | erot = 0.587883045338955 | epot = -15.474530810679 | etot = -14.6175140350114 +352000 ekin = 0.256321431306528 | erot = 0.597995738138102 | epot = -15.4718312044538 | etot = -14.6175140350092 +353000 ekin = 0.245153509655857 | erot = 0.605705335206491 | epot = -15.4683728798634 | etot = -14.617514035001 +354000 ekin = 0.235838910987786 | erot = 0.610923562934953 | epot = -15.4642765089099 | etot = -14.6175140349872 +355000 ekin = 0.228551231301984 | erot = 0.613687305426088 | epot = -15.4597525716969 | etot = -14.6175140349688 +356000 ekin = 0.223427131308619 | erot = 0.61414390282533 | epot = -15.4550850690815 | etot = -14.6175140349475 +357000 ekin = 0.220563006919496 | erot = 0.612527933402533 | epot = -15.4506049752473 | etot = -14.6175140349253 +358000 ekin = 0.220010333199303 | erot = 0.609131855544879 | epot = -15.4466562236489 | etot = -14.6175140349047 +359000 ekin = 0.221770268741646 | erot = 0.604273418958276 | epot = -15.443557722588 | etot = -14.6175140348881 +360000 ekin = 0.225788163654918 | erot = 0.598262925571842 | epot = -15.4415651241044 | etot = -14.6175140348777 +361000 ekin = 0.231948578438913 | erot = 0.59137325198523 | epot = -15.4408358652996 | etot = -14.6175140348754 +362000 ekin = 0.240071331019464 | erot = 0.583815109039738 | epot = -15.4414004749418 | etot = -14.6175140348826 +363000 ekin = 0.249908988059078 | erot = 0.575719406612622 | epot = -15.4431424295716 | etot = -14.6175140348999 +364000 ekin = 0.261146140583132 | erot = 0.56712790648618 | epot = -15.4457880819966 | etot = -14.6175140349273 +365000 ekin = 0.273400773646818 | erot = 0.557992653604894 | epot = -15.4489074622159 | etot = -14.6175140349642 +366000 ekin = 0.286228056504663 | erot = 0.548184015757871 | epot = -15.4519261072718 | etot = -14.6175140350093 +367000 ekin = 0.299126926926786 | erot = 0.537506547610907 | epot = -15.4541475095983 | etot = -14.6175140350606 +368000 ekin = 0.311549892639084 | erot = 0.525721330951755 | epot = -15.4547852587065 | etot = -14.6175140351156 +369000 ekin = 0.322916493342769 | erot = 0.512572942753926 | epot = -15.4530034712682 | etot = -14.6175140351715 +370000 ekin = 0.332630833324557 | erot = 0.497818805481132 | epot = -15.4479636740308 | etot = -14.6175140352251 +371000 ekin = 0.340103492446634 | erot = 0.481258447415918 | epot = -15.4388759751356 | etot = -14.6175140352731 +372000 ekin = 0.344777943664193 | erot = 0.462760223983496 | epot = -15.4250522029596 | etot = -14.6175140353119 +373000 ekin = 0.346161332162081 | erot = 0.442283380417406 | epot = -15.405958747918 | etot = -14.6175140353385 +374000 ekin = 0.343859062980667 | erot = 0.419893962766177 | epot = -15.3812670610967 | etot = -14.6175140353498 +375000 ekin = 0.337612023151491 | erot = 0.395773904235502 | epot = -15.35089996273 | etot = -14.617514035343 +376000 ekin = 0.327334336193659 | erot = 0.370223433835828 | epot = -15.3150718053453 | etot = -14.6175140353159 +377000 ekin = 0.313148263712968 | erot = 0.3436575453366 | epot = -15.2743198443167 | etot = -14.6175140352671 +378000 ekin = 0.295411338277735 | erot = 0.316597454537734 | epot = -15.2295228280119 | etot = -14.6175140351964 +379000 ekin = 0.274729408510529 | erot = 0.289657740939432 | epot = -15.1819011845551 | etot = -14.6175140351051 +380000 ekin = 0.251948675267414 | erot = 0.263529414055011 | epot = -15.1329921243187 | etot = -14.6175140349963 +381000 ekin = 0.228120837035203 | erot = 0.238958749468097 | epot = -15.0845936213794 | etot = -14.6175140348761 +382000 ekin = 0.204438854506746 | erot = 0.216721270519329 | epot = -15.0386741597779 | etot = -14.6175140347518 +383000 ekin = 0.182146263755385 | erot = 0.19759188098445 | epot = -14.9972521793722 | etot = -14.6175140346323 +384000 ekin = 0.162429780679522 | erot = 0.182311896924387 | epot = -14.9622557121308 | etot = -14.6175140345269 +385000 ekin = 0.146310622123822 | erot = 0.171555128911536 | epot = -14.9353797854792 | etot = -14.6175140344439 +386000 ekin = 0.134552389652403 | erot = 0.165895597224741 | epot = -14.9179620212657 | etot = -14.6175140343886 +387000 ekin = 0.127600986328395 | erot = 0.165779213534325 | epot = -14.9108942342266 | etot = -14.6175140343639 +388000 ekin = 0.125565151523028 | erot = 0.171500950984996 | epot = -14.9145801368772 | etot = -14.6175140343691 +389000 ekin = 0.128237001096973 | erot = 0.183188026636525 | epot = -14.9289390621349 | etot = -14.6175140344014 +390000 ekin = 0.135143637923168 | erot = 0.200788930663413 | epot = -14.9534466030433 | etot = -14.6175140344567 +391000 ekin = 0.145616156499953 | erot = 0.224068074688611 | epot = -14.9871982657191 | etot = -14.6175140345306 +392000 ekin = 0.158862235246809 | erot = 0.252606362171908 | epot = -15.0289826320371 | etot = -14.6175140346184 +393000 ekin = 0.174032087603698 | erot = 0.285808726839658 | epot = -15.0773548491589 | etot = -14.6175140347155 +394000 ekin = 0.190272707003915 | erot = 0.322920107512839 | epot = -15.1307068493349 | etot = -14.6175140348181 +395000 ekin = 0.206769905102427 | erot = 0.363051013228117 | epot = -15.1873349532527 | etot = -14.6175140349221 +396000 ekin = 0.222780272470673 | erot = 0.405212687947373 | epot = -15.2455069954414 | etot = -14.6175140350234 +397000 ekin = 0.23765569871957 | erot = 0.448360183482314 | epot = -15.3035299173199 | etot = -14.6175140351181 +398000 ekin = 0.250862154070766 | erot = 0.491439914329229 | epot = -15.3598161036022 | etot = -14.6175140352022 +399000 ekin = 0.261993055954332 | erot = 0.533437059170124 | epot = -15.4129441503972 | etot = -14.6175140352727 +400000 ekin = 0.270776550507805 | erot = 0.573417887949055 | epot = -15.4617084737844 | etot = -14.6175140353276 +401000 ekin = 0.277075831016468 | erot = 0.610562842823512 | epot = -15.505152709206 | etot = -14.617514035366 +402000 ekin = 0.280882158892238 | erot = 0.644187798759056 | epot = -15.5425839930397 | etot = -14.6175140353884 +403000 ekin = 0.282301228579434 | erot = 0.673752968641712 | epot = -15.5735682326173 | etot = -14.6175140353962 +404000 ekin = 0.281534519812515 | erot = 0.698860907481931 | epot = -15.5979094626858 | etot = -14.6175140353913 +405000 ekin = 0.278857975737129 | erot = 0.719246574878154 | epot = -15.6156185859915 | etot = -14.6175140353763 +406000 ekin = 0.274600555759475 | erot = 0.73476315739679 | epot = -15.6268777485094 | etot = -14.6175140353531 +407000 ekin = 0.269124923358509 | erot = 0.745367259285065 | epot = -15.6320062179673 | etot = -14.6175140353237 +408000 ekin = 0.262811853165719 | erot = 0.751106276665231 | epot = -15.63143216512 | etot = -14.6175140352891 +409000 ekin = 0.256049112192117 | erot = 0.752109968276187 | epot = -15.6256731157185 | etot = -14.6175140352502 +410000 ekin = 0.249224269809732 | erot = 0.74858433225965 | epot = -15.6153226372768 | etot = -14.6175140352074 +411000 ekin = 0.242720888553437 | erot = 0.740809103918433 | epot = -15.6010440276326 | etot = -14.6175140351607 +412000 ekin = 0.236916379506095 | erot = 0.729136085380854 | epot = -15.5835664999974 | etot = -14.6175140351104 +413000 ekin = 0.232179735243653 | erot = 0.713985498456999 | epot = -15.5636792687578 | etot = -14.6175140350572 +414000 ekin = 0.228867632642243 | erot = 0.695838652585891 | epot = -15.5422203202302 | etot = -14.6175140350021 +415000 ekin = 0.227317772307856 | erot = 0.675225695396218 | epot = -15.5200575026509 | etot = -14.6175140349469 +416000 ekin = 0.227838940777607 | erot = 0.652708261105161 | epot = -15.4980612367764 | etot = -14.6175140348937 +417000 ekin = 0.230697970866891 | erot = 0.628857925336047 | epot = -15.4770699310479 | etot = -14.617514034845 +418000 ekin = 0.236104416120681 | erot = 0.604232291329749 | epot = -15.4578507422538 | etot = -14.6175140348034 +419000 ekin = 0.244194252200401 | erot = 0.579351108945114 | epot = -15.4410593959166 | etot = -14.6175140347711 +420000 ekin = 0.255014214168464 | erot = 0.554674986841152 | epot = -15.4272032357598 | etot = -14.6175140347502 +421000 ekin = 0.268508458340295 | erot = 0.530589008736334 | epot = -15.4166115018185 | etot = -14.6175140347418 +422000 ekin = 0.284509119560496 | erot = 0.507392982380571 | epot = -15.4094161366875 | etot = -14.6175140347464 +423000 ekin = 0.302732060426934 | erot = 0.485299248118979 | epot = -15.4055453433093 | etot = -14.6175140347634 +424000 ekin = 0.322778728051398 | erot = 0.464438075670481 | epot = -15.4047308385137 | etot = -14.6175140347918 +425000 ekin = 0.344144594922637 | erot = 0.444869796712131 | epot = -15.4065284264641 | etot = -14.6175140348293 +426000 ekin = 0.366234204300038 | erot = 0.426602052983704 | epot = -15.4103502921573 | etot = -14.6175140348735 +427000 ekin = 0.388382398339816 | erot = 0.409609962240036 | epot = -15.4155063955013 | etot = -14.6175140349214 +428000 ekin = 0.409880900047524 | erot = 0.393856678091899 | epot = -15.4212516131094 | etot = -14.6175140349699 +429000 ekin = 0.430009061106479 | erot = 0.379311788381591 | epot = -15.4268348845041 | etot = -14.617514035016 +430000 ekin = 0.448067283636575 | erot = 0.3659652824005 | epot = -15.4315466010941 | etot = -14.617514035057 +431000 ekin = 0.463411378723588 | erot = 0.353835411175161 | epot = -15.4347608249895 | etot = -14.6175140350907 +432000 ekin = 0.475485941535269 | erot = 0.342969616703674 | epot = -15.4359695933546 | etot = -14.6175140351156 +433000 ekin = 0.483854704021334 | erot = 0.333438714396283 | epot = -15.4348074535483 | etot = -14.6175140351307 +434000 ekin = 0.488225698519521 | erot = 0.325325491782385 | epot = -15.4310652254377 | etot = -14.6175140351358 +435000 ekin = 0.48846961521868 | erot = 0.318709988965965 | epot = -15.4246936393157 | etot = -14.6175140351311 +436000 ekin = 0.484629100798397 | erot = 0.313653867974891 | epot = -15.4157970038909 | etot = -14.6175140351176 +437000 ekin = 0.476917712285193 | erot = 0.310186654191006 | epot = -15.4046184015729 | etot = -14.6175140350967 +438000 ekin = 0.465707830236428 | erot = 0.308296241623089 | epot = -15.3915181069294 | etot = -14.6175140350699 +439000 ekin = 0.45150753680146 | erot = 0.30792515377069 | epot = -15.3769467256113 | etot = -14.6175140350391 +440000 ekin = 0.434927659014138 | erot = 0.308973010492868 | epot = -15.3614147045135 | etot = -14.6175140350065 +441000 ekin = 0.416641657349937 | erot = 0.311304747383582 | epot = -15.3454604397074 | etot = -14.6175140349739 +442000 ekin = 0.397341542601571 | erot = 0.314762618736297 | epot = -15.3296181962812 | etot = -14.6175140349433 +443000 ekin = 0.377694362715545 | erot = 0.319179725729324 | epot = -15.314388123361 | etot = -14.6175140349161 +444000 ekin = 0.358304425136817 | erot = 0.32439329819003 | epot = -15.3002117582203 | etot = -14.6175140348934 +445000 ekin = 0.339684383335156 | erot = 0.330254911559461 | epot = -15.2874533297707 | etot = -14.6175140348761 +446000 ekin = 0.322237701351822 | erot = 0.336636009508 | epot = -15.2763877457241 | etot = -14.6175140348643 +447000 ekin = 0.30625308658371 | erot = 0.34342824275766 | epot = -15.2671953641993 | etot = -14.6175140348579 +448000 ekin = 0.291909091343975 | erot = 0.350538602019967 | epot = -15.2599617282208 | etot = -14.6175140348568 +449000 ekin = 0.279285717664377 | erot = 0.357880263087886 | epot = -15.254680015613 | etot = -14.6175140348608 +450000 ekin = 0.268379332693754 | erot = 0.365360767815974 | epot = -15.2512541353793 | etot = -14.6175140348696 +451000 ekin = 0.259117719163031 | erot = 0.372869677558793 | epot = -15.2495014316051 | etot = -14.6175140348833 +452000 ekin = 0.251373384973835 | erot = 0.380268095669032 | epot = -15.2491555155445 | etot = -14.6175140349017 +453000 ekin = 0.24497482412797 | erot = 0.387382402362676 | epot = -15.2498712614149 | etot = -14.6175140349243 +454000 ekin = 0.239716691076598 | erot = 0.394004131859313 | epot = -15.251234857886 | etot = -14.6175140349501 +455000 ekin = 0.235370413814522 | erot = 0.399897145639913 | epot = -15.252781594432 | etot = -14.6175140349776 +456000 ekin = 0.231696513790871 | erot = 0.404812188422525 | epot = -15.254022737218 | etot = -14.6175140350046 +457000 ekin = 0.22845901443235 | erot = 0.408507709512969 | epot = -15.2544807589739 | etot = -14.6175140350285 +458000 ekin = 0.225441196082656 | erot = 0.41077470562198 | epot = -15.2537299367515 | etot = -14.6175140350469 +459000 ekin = 0.22246101894078 | erot = 0.411462514810095 | epot = -15.251437568808 | etot = -14.6175140350572 +460000 ekin = 0.219384094438714 | erot = 0.410502136527495 | epot = -15.2474002660241 | etot = -14.6175140350579 +461000 ekin = 0.21613224524022 | erot = 0.40792384413126 | epot = -15.2415701244196 | etot = -14.6175140350481 +462000 ekin = 0.212686361973382 | erot = 0.403866554422734 | epot = -15.2340669514243 | etot = -14.6175140350282 +463000 ekin = 0.209083218482854 | erot = 0.398577486489151 | epot = -15.2251747399712 | etot = -14.6175140349992 +464000 ekin = 0.20540688826373 | erot = 0.392401883856613 | epot = -15.2153228070836 | etot = -14.6175140349633 +465000 ekin = 0.201776197881068 | erot = 0.385763783461919 | epot = -15.2050540162659 | etot = -14.6175140349229 +466000 ekin = 0.198330130961181 | erot = 0.379139817336986 | epot = -15.1949839831793 | etot = -14.6175140348811 +467000 ekin = 0.195213224017124 | erot = 0.373028711257475 | epot = -15.1857559701151 | etot = -14.6175140348405 +468000 ekin = 0.192562810062158 | erot = 0.367919448414916 | epot = -15.1779962932808 | etot = -14.6175140348037 +469000 ekin = 0.190499545154769 | erot = 0.364261004085612 | epot = -15.1722745840131 | etot = -14.6175140347727 +470000 ekin = 0.18912208603274 | erot = 0.362436180586983 | epot = -15.1690723013684 | etot = -14.6175140347487 +471000 ekin = 0.188506156938867 | erot = 0.362741456207278 | epot = -15.1687616478786 | etot = -14.6175140347325 +472000 ekin = 0.188707621222394 | erot = 0.365373993438347 | epot = -15.1715956493845 | etot = -14.6175140347238 +473000 ekin = 0.189768618622282 | erot = 0.370426120543888 | epot = -15.1777087738883 | etot = -14.6175140347222 +474000 ekin = 0.191725397341772 | erot = 0.377886798112635 | epot = -15.1871262301808 | etot = -14.6175140347264 +475000 ekin = 0.194616213071371 | erot = 0.387648901412467 | epot = -15.1997791492193 | etot = -14.6175140347354 +476000 ekin = 0.19848763616133 | erot = 0.399520678155556 | epot = -15.2155223490651 | etot = -14.6175140347483 +477000 ekin = 0.203397790430575 | erot = 0.413239540254448 | epot = -15.234151365449 | etot = -14.617514034764 +478000 ekin = 0.209415519783994 | erot = 0.428486466926518 | epot = -15.2554160214928 | etot = -14.6175140347823 +479000 ekin = 0.216615156595488 | erot = 0.444899686771521 | epot = -15.2790288781697 | etot = -14.6175140348027 +480000 ekin = 0.225067223158495 | erot = 0.462086880017487 | epot = -15.3046681380014 | etot = -14.6175140348255 +481000 ekin = 0.234826185148526 | erot = 0.479635803738694 | epot = -15.3319760237382 | etot = -14.6175140348509 +482000 ekin = 0.24591693935593 | erot = 0.497123799837189 | epot = -15.3605547740723 | etot = -14.6175140348792 +483000 ekin = 0.258322039581471 | erot = 0.514126984880484 | epot = -15.3899630593723 | etot = -14.6175140349103 +484000 ekin = 0.271971667055458 | erot = 0.530229960568097 | epot = -15.4197156625675 | etot = -14.617514034944 +485000 ekin = 0.286738030810237 | erot = 0.545036619609161 | epot = -15.4492886853988 | etot = -14.6175140349794 +486000 ekin = 0.302435294442602 | erot = 0.558182125190157 | epot = -15.4781314546481 | etot = -14.6175140350154 +487000 ekin = 0.318825369858635 | erot = 0.569345540302413 | epot = -15.5056849452114 | etot = -14.6175140350504 +488000 ekin = 0.335629120856599 | erot = 0.578262027782435 | epot = -15.5314051837218 | etot = -14.6175140350827 +489000 ekin = 0.352541803825719 | erot = 0.584733173542254 | epot = -15.5547890124787 | etot = -14.6175140351108 +490000 ekin = 0.369251041133798 | erot = 0.58863390237619 | epot = -15.5753989786432 | etot = -14.6175140351332 +491000 ekin = 0.385455339944008 | erot = 0.589914693970058 | epot = -15.5928840690631 | etot = -14.6175140351491 +492000 ekin = 0.40088115647899 | erot = 0.588598334680754 | epot = -15.6069935263179 | etot = -14.6175140351581 +493000 ekin = 0.415296746377553 | erot = 0.584771169137649 | epot = -15.6175819506758 | etot = -14.6175140351606 +494000 ekin = 0.428521503102931 | erot = 0.578569614095801 | epot = -15.6246051523561 | etot = -14.6175140351573 +495000 ekin = 0.440430011858771 | erot = 0.570163426568569 | epot = -15.6281074735768 | etot = -14.6175140351495 +496000 ekin = 0.450950706316734 | erot = 0.559737766477586 | epot = -15.628202507933 | etot = -14.6175140351387 +497000 ekin = 0.460059581798191 | erot = 0.547476355485745 | epot = -15.6250499724103 | etot = -14.6175140351264 +498000 ekin = 0.467769906492318 | erot = 0.533547985555278 | epot = -15.6188319271617 | etot = -14.6175140351141 +499000 ekin = 0.474119221073082 | erot = 0.518098277332704 | epot = -15.6097315335085 | etot = -14.6175140351027 +500000 ekin = 0.47915510663518 | erot = 0.501247978937513 | epot = -15.5979171206656 | etot = -14.6175140350929 +501000 ekin = 0.482921233338969 | erot = 0.483098304082662 | epot = -15.5835335725064 | etot = -14.6175140350848 +502000 ekin = 0.485445093649088 | erot = 0.463742920559554 | epot = -15.5667020492864 | etot = -14.6175140350777 +503000 ekin = 0.486728599209648 | erot = 0.443285305605623 | epot = -15.5475279398862 | etot = -14.6175140350709 +504000 ekin = 0.486742408087926 | erot = 0.421859374631785 | epot = -15.5261158177828 | etot = -14.6175140350631 +505000 ekin = 0.485424480827694 | erot = 0.399650657768087 | epot = -15.5025891736488 | etot = -14.617514035053 +506000 ekin = 0.48268297341187 | erot = 0.376914939267219 | epot = -15.4771119477182 | etot = -14.6175140350392 +507000 ekin = 0.478403198154612 | erot = 0.353991273961029 | epot = -15.4499085071364 | etot = -14.6175140350208 +508000 ekin = 0.472458052935441 | erot = 0.331306710133916 | epot = -15.4212787980666 | etot = -14.6175140349972 +509000 ekin = 0.46472106285539 | erot = 0.309370883447747 | epot = -15.3916059812718 | etot = -14.6175140349687 +510000 ekin = 0.455081004104095 | erot = 0.288759823578743 | epot = -15.3613548626186 | etot = -14.6175140349358 +511000 ekin = 0.443456979180403 | erot = 0.270089690707411 | epot = -15.3310607047875 | etot = -14.6175140348996 +512000 ekin = 0.429812848219575 | erot = 0.25398253489869 | epot = -15.3013094179802 | etot = -14.6175140348619 +513000 ekin = 0.414169942618988 | erot = 0.241027258547328 | epot = -15.2727112359908 | etot = -14.6175140348245 +514000 ekin = 0.396617122319459 | erot = 0.231739657368316 | epot = -15.245870814477 | etot = -14.6175140347893 +515000 ekin = 0.377317407138787 | erot = 0.226525548757195 | epot = -15.2213569906539 | etot = -14.6175140347579 +516000 ekin = 0.356510629533613 | erot = 0.225650587239684 | epot = -15.1996752515051 | etot = -14.6175140347318 +517000 ekin = 0.334511811731556 | erot = 0.229219509886492 | epot = -15.1812453563299 | etot = -14.6175140347118 +518000 ekin = 0.311705249160021 | erot = 0.23716641592675 | epot = -15.1663856997854 | etot = -14.6175140346987 +519000 ekin = 0.288534562405509 | erot = 0.249256456193826 | epot = -15.1553050532917 | etot = -14.6175140346923 +520000 ekin = 0.265489234982404 | erot = 0.265098165451267 | epot = -15.1481014351262 | etot = -14.6175140346925 +521000 ekin = 0.243088358087729 | erot = 0.284164745160129 | epot = -15.1447671379464 | etot = -14.6175140346986 +522000 ekin = 0.221862437060792 | erot = 0.305821970140486 | epot = -15.1451984419111 | etot = -14.6175140347098 +523000 ekin = 0.202334169776215 | erot = 0.329360070797338 | epot = -15.149208275299 | etot = -14.6175140347255 +524000 ekin = 0.184999091076189 | erot = 0.354026911471086 | epot = -15.1565400372918 | etot = -14.6175140347445 +525000 ekin = 0.170306912739355 | erot = 0.379059948771691 | epot = -15.1668808962774 | etot = -14.6175140347664 +526000 ekin = 0.158644243148445 | erot = 0.403715126925631 | epot = -15.1798734048646 | etot = -14.6175140347905 +527000 ekin = 0.150319367666608 | erot = 0.427291025812717 | epot = -15.1951244282958 | etot = -14.6175140348165 +528000 ekin = 0.145549592055318 | erot = 0.449147424933815 | epot = -15.2122110518333 | etot = -14.6175140348441 +529000 ekin = 0.144451603984815 | erot = 0.46871812185095 | epot = -15.2306837607091 | etot = -14.6175140348734 +530000 ekin = 0.147035267138349 | erot = 0.485518371011605 | epot = -15.2500676730542 | etot = -14.6175140349042 +531000 ekin = 0.153201203684292 | erot = 0.499147835497304 | epot = -15.2698630741182 | etot = -14.6175140349366 +532000 ekin = 0.162742448479717 | erot = 0.509290301682708 | epot = -15.2895467851327 | etot = -14.6175140349702 +533000 ekin = 0.175350354881916 | erot = 0.515711587206721 | epot = -15.3085759770934 | etot = -14.6175140350047 +534000 ekin = 0.190624856013519 | erot = 0.518257146630614 | epot = -15.3263960376834 | etot = -14.6175140350393 +535000 ekin = 0.208088493536824 | erot = 0.516850140104756 | epot = -15.3424526687142 | etot = -14.6175140350726 +536000 ekin = 0.227204325842689 | erot = 0.511491240065728 | epot = -15.3562096010119 | etot = -14.6175140351035 +537000 ekin = 0.247396768812984 | erot = 0.502260311074185 | epot = -15.3671711150173 | etot = -14.6175140351302 +538000 ekin = 0.268074342413392 | erot = 0.489319600961478 | epot = -15.3749079785256 | etot = -14.6175140351508 +539000 ekin = 0.288653182933449 | erot = 0.4729176796722 | epot = -15.3790848977693 | etot = -14.6175140351637 +540000 ekin = 0.308579985825782 | erot = 0.453392904739592 | epot = -15.3794869257329 | etot = -14.6175140351675 +541000 ekin = 0.327353008191246 | erot = 0.431174973010967 | epot = -15.3760420163633 | etot = -14.6175140351611 +542000 ekin = 0.344539853506965 | erot = 0.406783142889028 | epot = -15.3688370315399 | etot = -14.6175140351439 +543000 ekin = 0.359790986513993 | erot = 0.380819988063805 | epot = -15.3581250096939 | etot = -14.6175140351161 +544000 ekin = 0.37284826309085 | erot = 0.353960030672464 | epot = -15.344322328842 | etot = -14.6175140350787 +545000 ekin = 0.383548167009815 | erot = 0.326933212481791 | epot = -15.3279954145248 | etot = -14.6175140350332 +546000 ekin = 0.391819867385749 | erot = 0.300503784237994 | epot = -15.3098376866053 | etot = -14.6175140349815 +547000 ekin = 0.397678590182396 | erot = 0.275445713887096 | epot = -15.2906383389958 | etot = -14.6175140349263 +548000 ekin = 0.401215088504832 | erot = 0.252516050366015 | epot = -15.2712451737408 | etot = -14.6175140348699 +549000 ekin = 0.402582175512791 | erot = 0.232427794767637 | epot = -15.2525240050959 | etot = -14.6175140348155 +550000 ekin = 0.401979352687969 | erot = 0.215823740833009 | epot = -15.2353171282862 | etot = -14.6175140347652 +551000 ekin = 0.399636550193996 | erot = 0.203252510909739 | epot = -15.220403095825 | etot = -14.6175140347213 +552000 ekin = 0.395797934840894 | erot = 0.195147714573778 | epot = -15.2084596841007 | etot = -14.617514034686 +553000 ekin = 0.390706676476196 | erot = 0.191810879117336 | epot = -15.2000315902546 | etot = -14.6175140346611 +554000 ekin = 0.384591526958096 | erot = 0.19339860945437 | epot = -15.1955041710601 | etot = -14.6175140346476 +555000 ekin = 0.377656068332676 | erot = 0.199914362894006 | epot = -15.1950844658734 | etot = -14.6175140346467 +556000 ekin = 0.370071512615683 | erot = 0.211205266307111 | epot = -15.1987908135806 | etot = -14.6175140346578 +557000 ekin = 0.361973939272813 | erot = 0.226964515102972 | epot = -15.2064524890562 | etot = -14.6175140346805 +558000 ekin = 0.353466765020817 | erot = 0.246739996102199 | epot = -15.2177207958362 | etot = -14.6175140347132 +559000 ekin = 0.344628961765223 | erot = 0.269949765670651 | epot = -15.2320927621895 | etot = -14.6175140347536 +560000 ekin = 0.335528980568065 | erot = 0.295904778796298 | epot = -15.248947794163 | etot = -14.6175140347986 +561000 ekin = 0.326243446081694 | erot = 0.32383871490908 | epot = -15.2675961958353 | etot = -14.6175140348445 +562000 ekin = 0.316878486813705 | erot = 0.352943857553535 | epot = -15.2873363792542 | etot = -14.617514034887 +563000 ekin = 0.307590234581993 | erot = 0.382410843957943 | epot = -15.3075151134627 | etot = -14.6175140349227 +564000 ekin = 0.298599911427723 | erot = 0.411468934029848 | epot = -15.3275828804063 | etot = -14.6175140349488 +565000 ekin = 0.290198521501613 | erot = 0.439422606477982 | epot = -15.3471351629436 | etot = -14.617514034964 +566000 ekin = 0.282736992095915 | erot = 0.465680158920146 | epot = -15.3659311859852 | etot = -14.6175140349691 +567000 ekin = 0.276599956454237 | erot = 0.489770841523137 | epot = -15.3838848329439 | etot = -14.6175140349665 +568000 ekin = 0.272165052790849 | erot = 0.51134888782089 | epot = -15.4010279755719 | etot = -14.6175140349602 +569000 ekin = 0.269753809413351 | erot = 0.530185258477429 | epot = -15.4174531028455 | etot = -14.6175140349547 +570000 ekin = 0.269583567607364 | erot = 0.546150320474836 | epot = -15.4332479230362 | etot = -14.617514034954 +571000 ekin = 0.271731068577875 | erot = 0.559192265325752 | epot = -15.4484373688642 | etot = -14.6175140349606 +572000 ekin = 0.276116495687091 | erot = 0.569316321634121 | epot = -15.4629468522959 | etot = -14.6175140349747 +573000 ekin = 0.282512256444534 | erot = 0.576569321998237 | epot = -15.4765956134374 | etot = -14.6175140349946 +574000 ekin = 0.290574483947443 | erot = 0.58103049076154 | epot = -15.4891190097262 | etot = -14.6175140350172 +575000 ekin = 0.299890113326593 | erot = 0.582808418137594 | epot = -15.5002125665028 | etot = -14.6175140350386 +576000 ekin = 0.310029076130859 | erot = 0.582041678954832 | epot = -15.5095847901412 | etot = -14.6175140350555 +577000 ekin = 0.320591144135675 | erot = 0.578899817193377 | epot = -15.5170049963946 | etot = -14.6175140350655 +578000 ekin = 0.331239680817734 | erot = 0.573581904321388 | epot = -15.5223356202072 | etot = -14.6175140350681 +579000 ekin = 0.341718767395713 | erot = 0.566311213814816 | epot = -15.5255440162742 | etot = -14.6175140350637 +580000 ekin = 0.351854361646192 | erot = 0.557326170820746 | epot = -15.5266945675209 | etot = -14.617514035054 +581000 ekin = 0.361543170719959 | erot = 0.546869043111512 | epot = -15.5259262488727 | etot = -14.6175140350412 +582000 ekin = 0.370734291431731 | erot = 0.535174473618127 | epot = -15.5234228000774 | etot = -14.6175140350275 +583000 ekin = 0.37940854514636 | erot = 0.522459863754317 | epot = -15.5193824439152 | etot = -14.6175140350145 +584000 ekin = 0.387559338332064 | erot = 0.50891899993969 | epot = -15.5139923732753 | etot = -14.6175140350036 +585000 ekin = 0.395177418309436 | erot = 0.494719483694829 | epot = -15.5074109369994 | etot = -14.6175140349952 +586000 ekin = 0.402240533516594 | erot = 0.480003760424791 | epot = -15.4997583289309 | etot = -14.6175140349895 +587000 ekin = 0.408707997145263 | erot = 0.464893014294175 | epot = -15.4911150464257 | etot = -14.6175140349862 +588000 ekin = 0.41451954577295 | erot = 0.449492951760516 | epot = -15.4815265325182 | etot = -14.6175140349847 +589000 ekin = 0.419597612555334 | erot = 0.43390048790532 | epot = -15.4710121354448 | etot = -14.6175140349841 +590000 ekin = 0.423852083806567 | erot = 0.418210489542958 | epot = -15.4595766083332 | etot = -14.6175140349837 +591000 ekin = 0.427186671517479 | erot = 0.402521929657892 | epot = -15.447222636158 | etot = -14.6175140349826 +592000 ekin = 0.429506137373686 | erot = 0.386943005728737 | epot = -15.4339631780827 | etot = -14.6175140349802 +593000 ekin = 0.430723706116615 | erot = 0.371594936609099 | epot = -15.4198326777017 | etot = -14.617514034976 +594000 ekin = 0.430768094953839 | erot = 0.356614269836478 | epot = -15.4048963997596 | etot = -14.6175140349693 +595000 ekin = 0.42958966483036 | erot = 0.34215360916983 | epot = -15.3892573089602 | etot = -14.61751403496 +596000 ekin = 0.427165296133674 | erot = 0.328380718540701 | epot = -15.3730600496226 | etot = -14.6175140349482 +597000 ekin = 0.423501658500188 | erot = 0.315475989401846 | epot = -15.3564916828361 | etot = -14.617514034934 +598000 ekin = 0.418636501255824 | erot = 0.30362835958022 | epot = -15.3397788957539 | etot = -14.6175140349178 +599000 ekin = 0.412638207582771 | erot = 0.293029673722298 | epot = -15.3231819162053 | etot = -14.6175140349002 +600000 ekin = 0.405603414753992 | erot = 0.283867637225037 | epot = -15.306985086861 | etot = -14.6175140348819 +601000 ekin = 0.397652939448924 | erot = 0.27631757335997 | epot = -15.2914845476729 | etot = -14.617514034864 +602000 ekin = 0.388926339151977 | erot = 0.270533300127966 | epot = -15.2769736741272 | etot = -14.6175140348472 +603000 ekin = 0.379575547711323 | erot = 0.266637582798157 | epot = -15.2637271653422 | etot = -14.6175140348327 +604000 ekin = 0.369758112224678 | erot = 0.264712769809213 | epot = -15.2519849168553 | etot = -14.6175140348214 +605000 ekin = 0.359630614964776 | erot = 0.264792359550131 | epot = -15.241937009329 | etot = -14.617514034814 +606000 ekin = 0.349342882571482 | erot = 0.266854337886994 | epot = -15.2337112552696 | etot = -14.6175140348111 +607000 ekin = 0.339033558751721 | erot = 0.270817131627805 | epot = -15.2273647251923 | etot = -14.6175140348128 +608000 ekin = 0.328827538259558 | erot = 0.276538908097645 | epot = -15.2228804811762 | etot = -14.617514034819 +609000 ekin = 0.318835621087791 | erot = 0.283820700144912 | epot = -15.2201703560617 | etot = -14.617514034829 +610000 ekin = 0.309156542568471 | erot = 0.292413461056483 | epot = -15.2190840384669 | etot = -14.617514034842 +611000 ekin = 0.29988127210835 | erot = 0.302028697870677 | epot = -15.2194240048356 | etot = -14.6175140348566 +612000 ekin = 0.291099167856382 | erot = 0.312351863790435 | epot = -15.2209650665183 | etot = -14.6175140348715 +613000 ekin = 0.282905257831731 | erot = 0.323057294042835 | epot = -15.2234765867597 | etot = -14.6175140348851 +614000 ekin = 0.275407632339994 | erot = 0.333823223653581 | epot = -15.2267448908899 | etot = -14.6175140348963 +615000 ekin = 0.268733725567278 | erot = 0.344345386321387 | epot = -15.2305931467927 | etot = -14.617514034904 +616000 ekin = 0.263034181136557 | erot = 0.35434787992739 | epot = -15.2348960959719 | etot = -14.6175140349079 +617000 ekin = 0.258483071857821 | erot = 0.363590372787447 | epot = -15.2395874795532 | etot = -14.6175140349079 +618000 ekin = 0.255273496413574 | erot = 0.371871254538827 | epot = -15.2446587858571 | etot = -14.6175140349047 +619000 ekin = 0.253608004174632 | erot = 0.37902692128715 | epot = -15.2501489603613 | etot = -14.6175140348995 +620000 ekin = 0.253683881421992 | erot = 0.384927934513618 | epot = -15.2561258508295 | etot = -14.6175140348939 +621000 ekin = 0.255674023709804 | erot = 0.389473226071993 | epot = -15.2626612846714 | etot = -14.6175140348896 +622000 ekin = 0.25970485336757 | erot = 0.392583779639758 | epot = -15.2698026678959 | etot = -14.6175140348885 +623000 ekin = 0.265833429999403 | erot = 0.394197274405735 | epot = -15.2775447392974 | etot = -14.6175140348923 +624000 ekin = 0.274026439188228 | erot = 0.394265031624551 | epot = -15.2858055057147 | etot = -14.6175140349019 +625000 ekin = 0.284144015738384 | erot = 0.392752285176118 | epot = -15.2944103358322 | etot = -14.6175140349177 +626000 ekin = 0.295931256226139 | erot = 0.389642344380343 | epot = -15.3030876355457 | etot = -14.6175140349392 +627000 ekin = 0.309019727829663 | erot = 0.38494467650416 | epot = -15.3114784392987 | etot = -14.6175140349649 +628000 ekin = 0.322940275279064 | erot = 0.378706350959343 | epot = -15.3191606612307 | etot = -14.6175140349923 +629000 ekin = 0.337147043698277 | erot = 0.37102569897414 | epot = -15.3256867776908 | etot = -14.6175140350184 +630000 ekin = 0.351051052994981 | erot = 0.362066500826367 | epot = -15.3306315888613 | etot = -14.6175140350399 +631000 ekin = 0.364060148819096 | erot = 0.352070586245494 | epot = -15.333644770118 | etot = -14.6175140350534 +632000 ekin = 0.375621025661737 | erot = 0.341366514680777 | epot = -15.3345015753988 | etot = -14.6175140350563 +633000 ekin = 0.385258541224816 | erot = 0.33037209230534 | epot = -15.3331446685769 | etot = -14.6175140350467 +634000 ekin = 0.392607865616762 | erot = 0.31958895649352 | epot = -15.3297108571345 | etot = -14.6175140350242 +635000 ekin = 0.39743609727868 | erot = 0.309588318033271 | epot = -15.3245384503017 | etot = -14.6175140349897 +636000 ekin = 0.399651602685353 | erot = 0.30098809437835 | epot = -15.318153732009 | etot = -14.6175140349453 +637000 ekin = 0.399301141333129 | erot = 0.294422893568983 | epot = -15.3112380697961 | etot = -14.617514034894 +638000 ekin = 0.396556439147407 | erot = 0.290509369489655 | epot = -15.3045798434767 | etot = -14.6175140348397 +639000 ekin = 0.391692975513997 | erot = 0.289810143797434 | epot = -15.2990171540975 | etot = -14.617514034786 +640000 ekin = 0.385064212934161 | erot = 0.292799653113688 | epot = -15.2953779007847 | etot = -14.6175140347369 +641000 ekin = 0.377074355551302 | erot = 0.299834934663062 | epot = -15.2944233249094 | etot = -14.6175140346951 +642000 ekin = 0.368152133961515 | erot = 0.311133625026309 | epot = -15.2967997936509 | etot = -14.6175140346631 +643000 ekin = 0.358727298275111 | erot = 0.326760494743868 | epot = -15.3030018276614 | etot = -14.6175140346424 +644000 ekin = 0.349210670243499 | erot = 0.346622862554325 | epot = -15.3133475674317 | etot = -14.6175140346339 +645000 ekin = 0.339977915474886 | erot = 0.370474376280189 | epot = -15.3279663263927 | etot = -14.6175140346376 +646000 ekin = 0.331356734049287 | erot = 0.397926004729598 | epot = -15.3467967734319 | etot = -14.617514034653 +647000 ekin = 0.323616951062021 | erot = 0.428462692622343 | epot = -15.3695936783637 | etot = -14.6175140346794 +648000 ekin = 0.316962984679749 | erot = 0.461463981264525 | epot = -15.3959410006599 | etot = -14.6175140347156 +649000 ekin = 0.311528303721769 | erot = 0.496226945506609 | epot = -15.4252692839889 | etot = -14.6175140347605 +650000 ekin = 0.307371814502051 | erot = 0.53199011331203 | epot = -15.4568759626267 | etot = -14.6175140348127 +651000 ekin = 0.304476169211528 | erot = 0.567957247023637 | epot = -15.4899474511057 | etot = -14.6175140348705 +652000 ekin = 0.302748327843063 | erot = 0.603320352539344 | epot = -15.523582715315 | etot = -14.6175140349325 +653000 ekin = 0.302022769689561 | erot = 0.637281675063983 | epot = -15.5568184797505 | etot = -14.617514034997 +654000 ekin = 0.302067723594154 | erot = 0.669074745116258 | epot = -15.5886565037723 | etot = -14.6175140350619 +655000 ekin = 0.302594671774775 | erot = 0.697984728110365 | epot = -15.6180934350103 | etot = -14.6175140351252 +656000 ekin = 0.303271161273661 | erot = 0.723368330432067 | epot = -15.6441535268902 | etot = -14.6175140351845 +657000 ekin = 0.303736663270792 | erot = 0.744673311812443 | epot = -15.6659240103206 | etot = -14.6175140352373 +658000 ekin = 0.303620889262384 | erot = 0.761457272710392 | epot = -15.6825921972542 | etot = -14.6175140352814 +659000 ekin = 0.302563666907984 | erot = 0.773404945481054 | epot = -15.6934826477032 | etot = -14.6175140353142 +660000 ekin = 0.300235395695091 | erot = 0.780343280385843 | epot = -15.698092711415 | etot = -14.6175140353341 +661000 ekin = 0.296355710531902 | erot = 0.782250083093143 | epot = -15.6961198289647 | etot = -14.6175140353397 +662000 ekin = 0.290710478297184 | erot = 0.779257959177687 | epot = -15.6874824728051 | etot = -14.6175140353302 +663000 ekin = 0.283165147463639 | erot = 0.77165065199169 | epot = -15.6723298347614 | etot = -14.6175140353061 +664000 ekin = 0.273673427176448 | erot = 0.759850562455872 | epot = -15.6510380249006 | etot = -14.6175140352683 +665000 ekin = 0.262280913452385 | erot = 0.744397727319057 | epot = -15.6241926759903 | etot = -14.6175140352189 +666000 ekin = 0.249123647022483 | erot = 0.7259212317447 | epot = -15.5925589139278 | etot = -14.6175140351606 +667000 ekin = 0.234422061210147 | erot = 0.705104954965032 | epot = -15.5570410512716 | etot = -14.6175140350964 +668000 ekin = 0.218471158369324 | erot = 0.682650243124776 | epot = -15.5186354365237 | etot = -14.6175140350296 +669000 ekin = 0.201627981911843 | erot = 0.659238455806553 | epot = -15.4783804726815 | etot = -14.6175140349632 +670000 ekin = 0.184297501939065 | erot = 0.635496303880898 | epot = -15.43730784072 | etot = -14.6175140349001 +671000 ekin = 0.166917915805004 | erot = 0.611966525748027 | epot = -15.3963984763956 | etot = -14.6175140348426 +672000 ekin = 0.149946120674196 | erot = 0.589085832361493 | epot = -15.3565459878282 | etot = -14.6175140347926 +673000 ekin = 0.133843801904582 | erot = 0.567171306812613 | epot = -15.318529143468 | etot = -14.6175140347508 +674000 ekin = 0.119064262674576 | erot = 0.546415679820867 | epot = -15.2829939772136 | etot = -14.6175140347181 +675000 ekin = 0.106039855017085 | erot = 0.526891195482506 | epot = -15.250445085194 | etot = -14.6175140346944 +676000 ekin = 0.0951697078773878 | erot = 0.508561175678473 | epot = -15.2212449182352 | etot = -14.6175140346793 +677000 ekin = 0.086807451986192 | erot = 0.491297978909966 | epot = -15.1956194655683 | etot = -14.6175140346722 +678000 ekin = 0.0812485969712828 | erot = 0.474905301099178 | epot = -15.1736679327427 | etot = -14.6175140346722 +679000 ekin = 0.0787177619800211 | erot = 0.459143233464763 | epot = -15.1553750301234 | etot = -14.6175140346787 +680000 ekin = 0.0793562024648552 | erot = 0.443753980649329 | epot = -15.140624217805 | etot = -14.6175140346908 +681000 ekin = 0.0832104900789999 | erot = 0.428486254341784 | epot = -15.1292107791285 | etot = -14.6175140347077 +682000 ekin = 0.0902236865225188 | erot = 0.413116880933304 | epot = -15.1208546021847 | etot = -14.6175140347289 +683000 ekin = 0.100230543462408 | erot = 0.397468585264377 | epot = -15.11521316348 | etot = -14.6175140347533 +684000 ekin = 0.112958164258869 | erot = 0.381423459018597 | epot = -15.1118956580574 | etot = -14.6175140347799 +685000 ekin = 0.128033094046148 | erot = 0.364932120277307 | epot = -15.1104792491311 | etot = -14.6175140348076 +686000 ekin = 0.144995008361601 | erot = 0.348018922992647 | epot = -15.1105279661894 | etot = -14.6175140348351 +687000 ekin = 0.163316207854767 | erot = 0.330783730221022 | epot = -15.1116139729365 | etot = -14.6175140348607 +688000 ekin = 0.182425234215551 | erot = 0.313400732953855 | epot = -15.1133400020525 | etot = -14.6175140348831 +689000 ekin = 0.201732335852577 | erot = 0.296114640201443 | epot = -15.1153610109551 | etot = -14.6175140349011 +690000 ekin = 0.220654383891154 | erot = 0.279234374240434 | epot = -15.1174027930453 | etot = -14.6175140349137 +691000 ekin = 0.23863718992453 | erot = 0.263124260136862 | epot = -15.1192754849819 | etot = -14.6175140349205 +692000 ekin = 0.255173895596428 | erot = 0.248192653897472 | epot = -15.1208805844156 | etot = -14.6175140349217 +693000 ekin = 0.269818995118043 | erot = 0.234878024009109 | epot = -15.1222110540446 | etot = -14.6175140349175 +694000 ekin = 0.282198402189113 | erot = 0.223632668706427 | epot = -15.1233451058044 | etot = -14.6175140349089 +695000 ekin = 0.292016609393231 | erot = 0.214904477348993 | epot = -15.124435121639 | etot = -14.6175140348968 +696000 ekin = 0.299062308191112 | erot = 0.209117382947945 | epot = -15.1256937260212 | etot = -14.6175140348821 +697000 ekin = 0.30321380997214 | erot = 0.206651361568493 | epot = -15.1273792064064 | etot = -14.6175140348658 +698000 ekin = 0.30444525619219 | erot = 0.207822979229873 | epot = -15.1297822702705 | etot = -14.6175140348484 +699000 ekin = 0.302833983904948 | erot = 0.212867544425277 | epot = -15.1332155631607 | etot = -14.6175140348305 +700000 ekin = 0.29856859634332 | erot = 0.221923881123336 | epot = -15.1380065122785 | etot = -14.6175140348118 +701000 ekin = 0.291956369738242 | erot = 0.235022588976831 | epot = -15.1444929935074 | etot = -14.6175140347924 +702000 ekin = 0.283427734153835 | erot = 0.252078414121472 | epot = -15.153020183048 | etot = -14.6175140347727 +703000 ekin = 0.273534855576746 | erot = 0.272887068861365 | epot = -15.1639359591909 | etot = -14.6175140347528 +704000 ekin = 0.262941046164233 | erot = 0.297126498876432 | epot = -15.1775815797744 | etot = -14.6175140347337 +705000 ekin = 0.252398060444365 | erot = 0.324362359960393 | epot = -15.194274455122 | etot = -14.6175140347173 +706000 ekin = 0.242709489752073 | erot = 0.354057349893491 | epot = -15.2142808743513 | etot = -14.6175140347058 +707000 ekin = 0.234680465258637 | erot = 0.385584073394242 | epot = -15.2377785733552 | etot = -14.6175140347023 +708000 ekin = 0.229056562326157 | erot = 0.418241319394871 | epot = -15.264811916431 | etot = -14.61751403471 +709000 ekin = 0.226457657533258 | erot = 0.451273895783649 | epot = -15.2952455880485 | etot = -14.6175140347316 +710000 ekin = 0.227314828595311 | erot = 0.483896330830945 | epot = -15.3287251941949 | etot = -14.6175140347687 +711000 ekin = 0.231819479497128 | erot = 0.515320742171203 | epot = -15.3646542564898 | etot = -14.6175140348215 +712000 ekin = 0.239893150548963 | erot = 0.544788749312711 | epot = -15.4021959347498 | etot = -14.6175140348881 +713000 ekin = 0.251183758823288 | erot = 0.571606341188824 | epot = -15.4403041349766 | etot = -14.6175140349645 +714000 ekin = 0.265090036185525 | erot = 0.595179886372787 | epot = -15.4777839576035 | etot = -14.6175140350452 +715000 ekin = 0.280811306968559 | erot = 0.615050345044272 | epot = -15.5133756871366 | etot = -14.6175140351238 +716000 ekin = 0.297415784950407 | erot = 0.630922165703626 | epot = -15.5458519858478 | etot = -14.6175140351937 +717000 ekin = 0.313918116237917 | erot = 0.642683345316706 | epot = -15.5741154968041 | etot = -14.6175140352494 +718000 ekin = 0.329356373327112 | erot = 0.650413757300199 | epot = -15.597284165914 | etot = -14.6175140352867 +719000 ekin = 0.342860093484457 | erot = 0.654380316354483 | epot = -15.6147544451421 | etot = -14.6175140353032 +720000 ekin = 0.353703497403049 | erot = 0.655019233384572 | epot = -15.6262367660863 | etot = -14.6175140352987 +721000 ekin = 0.361340844905849 | erot = 0.652906431496321 | epot = -15.6317613116767 | etot = -14.6175140352745 +722000 ekin = 0.365423978941575 | erot = 0.648719378780931 | epot = -15.6316573929561 | etot = -14.6175140352336 +723000 ekin = 0.365803989072306 | erot = 0.643193727890481 | epot = -15.6265117521426 | etot = -14.6175140351798 +724000 ekin = 0.362520178745313 | erot = 0.637078359573022 | epot = -15.6171125734355 | etot = -14.6175140351172 +725000 ekin = 0.355779938480366 | erot = 0.631092082280502 | epot = -15.604386055811 | etot = -14.6175140350501 +726000 ekin = 0.345932952941823 | erot = 0.625884613514235 | epot = -15.5893316014386 | etot = -14.6175140349825 +727000 ekin = 0.333442641405672 | erot = 0.622003743386422 | epot = -15.5729604197101 | etot = -14.617514034918 +728000 ekin = 0.318857050497248 | erot = 0.619869891937897 | epot = -15.5562409772948 | etot = -14.6175140348596 +729000 ekin = 0.302780724957378 | erot = 0.619758691690217 | epot = -15.5400534514572 | etot = -14.6175140348096 +730000 ekin = 0.285848455041315 | erot = 0.621791770570811 | epot = -15.5251542603814 | etot = -14.6175140347693 +731000 ekin = 0.268701272205162 | erot = 0.625935552811657 | epot = -15.5121508597566 | etot = -14.6175140347398 +732000 ekin = 0.251964649664151 | erot = 0.632007594592174 | epot = -15.5014862789777 | etot = -14.6175140347214 +733000 ekin = 0.236228569496788 | erot = 0.639689689353094 | epot = -15.4934322935639 | etot = -14.617514034714 +734000 ekin = 0.222028960746823 | erot = 0.648546698715163 | epot = -15.4880896941794 | etot = -14.6175140347174 +735000 ekin = 0.209830023527925 | erot = 0.658049804517654 | epot = -15.4853938627761 | etot = -14.6175140347305 +736000 ekin = 0.200007166761159 | erot = 0.667602683399479 | epot = -15.4851238849135 | etot = -14.6175140347528 +737000 ekin = 0.192830719625055 | erot = 0.676569044421098 | epot = -15.4869137988298 | etot = -14.6175140347837 +738000 ekin = 0.188451200585547 | erot = 0.684300102137718 | epot = -15.4902653375453 | etot = -14.6175140348221 +739000 ekin = 0.186887639936592 | erot = 0.690160900651566 | epot = -15.4945625754552 | etot = -14.617514034867 +740000 ekin = 0.188021068410451 | erot = 0.693554915034906 | epot = -15.4990900183625 | etot = -14.6175140349172 +741000 ekin = 0.191595568995028 | erot = 0.693946922730537 | epot = -15.5030565266959 | etot = -14.6175140349703 +742000 ekin = 0.197228843628196 | erot = 0.690884208638673 | epot = -15.5056270872912 | etot = -14.6175140350243 +743000 ekin = 0.20443350363757 | erot = 0.684016821527744 | epot = -15.5059643602408 | etot = -14.6175140350755 +744000 ekin = 0.212648433381533 | erot = 0.673116668202852 | epot = -15.5032791367049 | etot = -14.6175140351205 +745000 ekin = 0.221277722248148 | erot = 0.658094727365387 | epot = -15.496886484769 | etot = -14.6175140351555 +746000 ekin = 0.229733012317517 | erot = 0.639014583781424 | epot = -15.4862616312763 | etot = -14.6175140351774 +747000 ekin = 0.2374740441444 | erot = 0.61610009667291 | epot = -15.4710881760011 | etot = -14.6175140351838 +748000 ekin = 0.244042266762953 | erot = 0.5897348727874 | epot = -15.4512911747243 | etot = -14.617514035174 +749000 ekin = 0.249083597953252 | erot = 0.56045151840338 | epot = -15.4270491515053 | etot = -14.6175140351487 +750000 ekin = 0.252358330147216 | erot = 0.528910066811307 | epot = -15.3987824320685 | etot = -14.61751403511 +751000 ekin = 0.253738423481735 | erot = 0.495866496254582 | epot = -15.3671189547979 | etot = -14.6175140350616 +752000 ekin = 0.253194394015788 | erot = 0.462133785333153 | epot = -15.3328422143563 | etot = -14.6175140350074 +753000 ekin = 0.250775308155868 | erot = 0.428539072350445 | epot = -15.2968284154581 | etot = -14.6175140349518 +754000 ekin = 0.246585878547032 | erot = 0.395880964578706 | epot = -15.2599808780244 | etot = -14.6175140348987 +755000 ekin = 0.240764398113293 | erot = 0.364890850085532 | epot = -15.2231692830501 | etot = -14.6175140348513 +756000 ekin = 0.23346447104344 | erot = 0.33620133003045 | epot = -15.1871798358857 | etot = -14.6175140348118 +757000 ekin = 0.224842467158388 | erot = 0.310323830730243 | epot = -15.1526803326699 | etot = -14.6175140347812 +758000 ekin = 0.215051562421428 | erot = 0.287636293952697 | epot = -15.120201891134 | etot = -14.6175140347599 +759000 ekin = 0.204242275876271 | erot = 0.268380753509857 | epot = -15.0901370641325 | etot = -14.6175140347464 +760000 ekin = 0.192568636065474 | erot = 0.252669695562842 | epot = -15.0627523663679 | etot = -14.6175140347396 +761000 ekin = 0.180198520175885 | erot = 0.240499428911651 | epot = -15.0382119838247 | etot = -14.6175140347371 +762000 ekin = 0.167326299029189 | erot = 0.231768292967787 | epot = -15.0166086267339 | etot = -14.6175140347369 +763000 ekin = 0.154185685901956 | erot = 0.226297425416186 | epot = -14.9979971460548 | etot = -14.6175140347367 +764000 ekin = 0.141060632748886 | erot = 0.22385200334864 | epot = -14.9824266708322 | etot = -14.6175140347347 +765000 ekin = 0.128292252296688 | erot = 0.224161332818126 | epot = -14.9699676198447 | etot = -14.6175140347299 +766000 ekin = 0.116280064488099 | erot = 0.226936813023238 | epot = -14.9607309122326 | etot = -14.6175140347212 +767000 ekin = 0.105476340626969 | erot = 0.23188750727037 | epot = -14.9548778826066 | etot = -14.6175140347093 +768000 ekin = 0.096372890945937 | erot = 0.238733641345087 | epot = -14.9526205669852 | etot = -14.6175140346942 +769000 ekin = 0.0894802427431669 | erot = 0.247218655409017 | epot = -14.9542129328294 | etot = -14.6175140346772 +770000 ekin = 0.0852997361093092 | erot = 0.257120353608164 | epot = -14.9599341243773 | etot = -14.6175140346598 +771000 ekin = 0.0842896183570599 | erot = 0.268261228608835 | epot = -14.9700648816096 | etot = -14.6175140346437 +772000 ekin = 0.0868267987477346 | erot = 0.280517313419992 | epot = -14.9848581467989 | etot = -14.6175140346312 +773000 ekin = 0.0931666172480206 | erot = 0.293824162660099 | epot = -15.0045048145328 | etot = -14.6175140346247 +774000 ekin = 0.103403843826671 | erot = 0.308178073397117 | epot = -15.0290959518505 | etot = -14.6175140346267 +775000 ekin = 0.117439110045757 | erot = 0.323630675217794 | epot = -15.0585838199034 | etot = -14.6175140346399 +776000 ekin = 0.134955835365974 | erot = 0.340275613675452 | epot = -15.0927454837074 | etot = -14.617514034666 +777000 ekin = 0.155413263635979 | erot = 0.358227842745911 | epot = -15.131155141088 | etot = -14.6175140347061 +778000 ekin = 0.178060391221893 | erot = 0.377596905889502 | epot = -15.1731713318714 | etot = -14.61751403476 +779000 ekin = 0.201973803865647 | erot = 0.398457850158065 | epot = -15.2179456888489 | etot = -14.6175140348252 +780000 ekin = 0.226119091214274 | erot = 0.420824480238275 | epot = -15.2644576063504 | etot = -14.6175140348978 +781000 ekin = 0.249431156626622 | erot = 0.444629585314847 | epot = -15.3115747769139 | etot = -14.6175140349725 +782000 ekin = 0.270904470269639 | erot = 0.469715692367583 | epot = -15.3581341976801 | etot = -14.6175140350429 +783000 ekin = 0.289681273783551 | erot = 0.495837747641305 | epot = -15.4030330565279 | etot = -14.617514035103 +784000 ekin = 0.305125009986927 | erot = 0.522676532161923 | epot = -15.445315577297 | etot = -14.6175140351482 +785000 ekin = 0.316868262923434 | erot = 0.549859353707342 | epot = -15.4842416518064 | etot = -14.6175140351756 +786000 ekin = 0.324828845889255 | erot = 0.576983310023016 | epot = -15.5193261910972 | etot = -14.6175140351849 +787000 ekin = 0.32919323387939 | erot = 0.603636505801527 | epot = -15.550343774859 | etot = -14.617514035178 +788000 ekin = 0.330371864852151 | erot = 0.629413875563716 | epot = -15.5772997755747 | etot = -14.6175140351588 +789000 ekin = 0.328934711355495 | erot = 0.653926193132344 | epot = -15.6003749396201 | etot = -14.6175140351322 +790000 ekin = 0.32553731947378 | erot = 0.676802790006292 | epot = -15.6198541445837 | etot = -14.6175140351036 +791000 ekin = 0.320847267933459 | erot = 0.697689943211487 | epot = -15.6360512462227 | etot = -14.6175140350777 +792000 ekin = 0.315479253539392 | erot = 0.716247584423973 | epot = -15.6492408730215 | etot = -14.6175140350582 +793000 ekin = 0.309944490982107 | erot = 0.732146955922051 | epot = -15.6596054819516 | etot = -14.6175140350474 +794000 ekin = 0.304617480925239 | erot = 0.745071299199412 | epot = -15.6672028151708 | etot = -14.6175140350461 +795000 ekin = 0.299720880976423 | erot = 0.754720862084592 | epot = -15.6719557781148 | etot = -14.6175140350538 +796000 ekin = 0.295327396180162 | erot = 0.760822658787278 | epot = -15.6736640900359 | etot = -14.6175140350685 +797000 ekin = 0.291376296851675 | erot = 0.763144639344914 | epot = -15.6720349712838 | etot = -14.6175140350872 +798000 ekin = 0.287701294703707 | erot = 0.761513269131401 | epot = -15.6667285989415 | etot = -14.6175140351064 +799000 ekin = 0.284065979572222 | erot = 0.755832991336602 | epot = -15.6574130060307 | etot = -14.6175140351219 +800000 ekin = 0.280202790631652 | erot = 0.746105645863969 | epot = -15.643822471626 | etot = -14.6175140351304 +801000 ekin = 0.275851560112653 | erot = 0.732447665813264 | epot = -15.6258132610543 | etot = -14.6175140351284 +802000 ekin = 0.270794034433592 | erot = 0.715102809072576 | epot = -15.6034108786199 | etot = -14.6175140351138 +803000 ekin = 0.264881442636465 | erot = 0.694448356025832 | epot = -15.5768438337476 | etot = -14.6175140350853 +804000 ekin = 0.258053167891105 | erot = 0.670993199746629 | epot = -15.5465604026808 | etot = -14.6175140350431 +805000 ekin = 0.250345604728483 | erot = 0.645366941436678 | epot = -15.5132265811537 | etot = -14.6175140349885 +806000 ekin = 0.241890533712104 | erot = 0.618299214644422 | epot = -15.4777037832803 | etot = -14.6175140349238 +807000 ekin = 0.232905655207387 | erot = 0.590591287736433 | epot = -15.4410109777962 | etot = -14.6175140348524 +808000 ekin = 0.223678061733381 | erot = 0.563080896688429 | epot = -15.4042729931999 | etot = -14.6175140347781 +809000 ekin = 0.21454303523099 | erot = 0.536602758842029 | epot = -15.3686598287782 | etot = -14.6175140347052 +810000 ekin = 0.205860488313568 | erot = 0.511947500023896 | epot = -15.3353220229752 | etot = -14.6175140346377 +811000 ekin = 0.197991117806005 | erot = 0.489821758278081 | epot = -15.3053269106636 | etot = -14.6175140345795 +812000 ekin = 0.191273941671524 | erot = 0.470812030934271 | epot = -15.2796000071394 | etot = -14.6175140345336 +813000 ekin = 0.186006404369985 | erot = 0.455354451062655 | epot = -15.2588748899354 | etot = -14.6175140345028 +814000 ekin = 0.18242775371236 | erot = 0.443712201374096 | epot = -15.243653989575 | etot = -14.6175140344885 +815000 ekin = 0.18070598633541 | erot = 0.435961774091635 | epot = -15.234181794919 | etot = -14.617514034492 +816000 ekin = 0.180928373605491 | erot = 0.431988814113314 | epot = -15.2304312222317 | etot = -14.6175140345129 +817000 ekin = 0.183095431234183 | erot = 0.431493858263631 | epot = -15.2321033240486 | etot = -14.6175140345508 +818000 ekin = 0.187118173911464 | erot = 0.434007895069526 | epot = -15.2386401035849 | etot = -14.6175140346039 +819000 ekin = 0.192818568053382 | erot = 0.43891728680681 | epot = -15.2492498895299 | etot = -14.6175140346697 +820000 ekin = 0.199933211814771 | erot = 0.445497181488374 | epot = -15.2629444280486 | etot = -14.6175140347454 +821000 ekin = 0.208120374081953 | erot = 0.452952069483821 | epot = -15.2785864783931 | etot = -14.6175140348273 +822000 ekin = 0.216970558498266 | erot = 0.460461605795678 | epot = -15.2949461992054 | etot = -14.6175140349114 +823000 ekin = 0.226020685629111 | erot = 0.467229260922827 | epot = -15.3107639815452 | etot = -14.6175140349933 +824000 ekin = 0.234771793851546 | erot = 0.47253085821668 | epot = -15.3248166871369 | etot = -14.6175140350687 +825000 ekin = 0.242709867661982 | erot = 0.475759712130438 | epot = -15.3359836149259 | etot = -14.6175140351335 +826000 ekin = 0.249329060857897 | erot = 0.476465014357233 | epot = -15.3433081103994 | etot = -14.6175140351843 +827000 ekin = 0.254156259485738 | erot = 0.474380409602743 | epot = -15.3460507043067 | etot = -14.6175140352182 +828000 ekin = 0.256775693170762 | erot = 0.46944038334452 | epot = -15.3437301117489 | etot = -14.6175140352336 +829000 ekin = 0.256852201216661 | erot = 0.461783092102077 | epot = -15.3361493285486 | etot = -14.6175140352298 +830000 ekin = 0.254151805816721 | erot = 0.451739467041208 | epot = -15.3234053080651 | etot = -14.6175140352072 +831000 ekin = 0.248558416433736 | erot = 0.439809632306583 | epot = -15.3058820839077 | etot = -14.6175140351674 +832000 ekin = 0.240085737091052 | erot = 0.426628719076076 | epot = -15.2842284912797 | etot = -14.6175140351126 +833000 ekin = 0.228883712687689 | erot = 0.412924890624274 | epot = -15.2593226383577 | etot = -14.6175140350458 +834000 ekin = 0.215239082681844 | erot = 0.399472764056086 | epot = -15.2322258817084 | etot = -14.6175140349705 +835000 ekin = 0.199569787294665 | erot = 0.387045440519586 | epot = -15.2041292627046 | etot = -14.6175140348904 +836000 ekin = 0.182413100763772 | erot = 0.376368114580803 | epot = -15.1762952501539 | etot = -14.6175140348093 +837000 ekin = 0.164407483062706 | erot = 0.36807582593139 | epot = -15.1499973437255 | etot = -14.6175140347314 +838000 ekin = 0.146268295773454 | erot = 0.362677435797712 | epot = -15.1264597662312 | etot = -14.61751403466 +839000 ekin = 0.128757768426402 | erot = 0.360527421580405 | epot = -15.1067992246056 | etot = -14.6175140345988 +840000 ekin = 0.112649960717984 | erot = 0.361806618656283 | epot = -15.091970613925 | etot = -14.6175140345507 +841000 ekin = 0.0986919456677054 | erot = 0.366512603929069 | epot = -15.0827185841153 | etot = -14.6175140345185 +842000 ekin = 0.0875630029234395 | erot = 0.374460003555771 | epot = -15.0795370409833 | etot = -14.6175140345041 +843000 ekin = 0.0798341847686366 | erot = 0.385290606532762 | epot = -15.08263882581 | etot = -14.6175140345086 +844000 ekin = 0.0759310929907395 | erot = 0.3984927697296 | epot = -15.0919378972525 | etot = -14.6175140345322 +845000 ekin = 0.076102961020352 | erot = 0.413429207168617 | epot = -15.107046202763 | etot = -14.617514034574 +846000 ekin = 0.0804010613290235 | erot = 0.429371869322532 | epot = -15.1272869652841 | etot = -14.6175140346325 +847000 ekin = 0.0886689809240873 | erot = 0.445542241998021 | epot = -15.1517252576265 | etot = -14.6175140347044 +848000 ekin = 0.100546421459775 | erot = 0.461155038711605 | epot = -15.179215494957 | etot = -14.6175140347856 +849000 ekin = 0.115486960010826 | erot = 0.475462945351677 | epot = -15.208463940234 | etot = -14.6175140348715 +850000 ekin = 0.132788806695669 | erot = 0.487799837752774 | epot = -15.2381026794056 | etot = -14.6175140349571 +851000 ekin = 0.15163622778631 | erot = 0.49761978557658 | epot = -15.2667700483999 | etot = -14.617514035037 +852000 ekin = 0.171148194576093 | erot = 0.5045292426275 | epot = -15.2931914723102 | etot = -14.6175140351066 +853000 ekin = 0.19043015939564 | erot = 0.508310157461229 | epot = -15.3162543520185 | etot = -14.6175140351617 +854000 ekin = 0.208624756899512 | erot = 0.508932337650922 | epot = -15.3350711297497 | etot = -14.6175140351993 +855000 ekin = 0.224957674812131 | erot = 0.506554231539335 | epot = -15.3490259415692 | etot = -14.6175140352178 +856000 ekin = 0.238775816538934 | erot = 0.501512259960027 | epot = -15.3578021117156 | etot = -14.6175140352166 +857000 ekin = 0.249575992233887 | erot = 0.494299801981668 | epot = -15.3613898294122 | etot = -14.6175140351967 +858000 ekin = 0.257023502073677 | erot = 0.485537766821904 | epot = -15.3600753040553 | etot = -14.6175140351598 +859000 ekin = 0.260960921285557 | erot = 0.47593924761589 | epot = -15.3544142040099 | etot = -14.6175140351084 +860000 ekin = 0.261408037072254 | erot = 0.466270984604724 | epot = -15.3451930567227 | etot = -14.6175140350457 +861000 ekin = 0.258554187538227 | erot = 0.457314264403266 | epot = -15.3333824869164 | etot = -14.6175140349749 +862000 ekin = 0.252744258033032 | erot = 0.449827506886351 | epot = -15.3200857998187 | etot = -14.6175140348993 +863000 ekin = 0.24445941779656 | erot = 0.444512141834286 | epot = -15.3064855944532 | etot = -14.6175140348224 +864000 ekin = 0.234293368840191 | erot = 0.441983030939893 | epot = -15.2937904345275 | etot = -14.6175140347474 +865000 ekin = 0.222924696624028 | erot = 0.442744308395087 | epot = -15.2831830396966 | etot = -14.6175140346775 +866000 ekin = 0.211086026109153 | erot = 0.447169652381141 | epot = -15.275769713106 | etot = -14.6175140346157 +867000 ekin = 0.199530465892741 | erot = 0.455487658924214 | epot = -15.2725321593816 | etot = -14.6175140345647 +868000 ekin = 0.188996288427104 | erot = 0.467771811643747 | epot = -15.2742821345979 | etot = -14.6175140345271 +869000 ekin = 0.180171161859106 | erot = 0.483934855626885 | epot = -15.2816200519912 | etot = -14.6175140345052 +870000 ekin = 0.17365741386822 | erot = 0.503727420429673 | epot = -15.2948988687985 | etot = -14.6175140345006 +871000 ekin = 0.169940429081846 | erot = 0.52674119313203 | epot = -15.3141956567285 | etot = -14.6175140345146 +872000 ekin = 0.169362274178155 | erot = 0.552417088945952 | epot = -15.3392933976716 | etot = -14.6175140345475 +873000 ekin = 0.172102391201285 | erot = 0.580058846014358 | epot = -15.3696752718142 | etot = -14.6175140345986 +874000 ekin = 0.17816700290151 | erot = 0.608852557307893 | epot = -15.4045335948759 | etot = -14.6175140346665 +875000 ekin = 0.187388233890407 | erot = 0.637892396630087 | epot = -15.4427946652692 | etot = -14.6175140347487 +876000 ekin = 0.19943318136702 | erot = 0.666212376945529 | epot = -15.4831595931541 | etot = -14.6175140348415 +877000 ekin = 0.213822249050307 | erot = 0.692823325238237 | epot = -15.5241596092293 | etot = -14.6175140349407 +878000 ekin = 0.229955728385699 | erot = 0.71675421264508 | epot = -15.5642239760723 | etot = -14.6175140350415 +879000 ekin = 0.24714610464469 | erot = 0.737095186135096 | epot = -15.6017553259188 | etot = -14.617514035139 +880000 ekin = 0.264653797001986 | erot = 0.753040153406107 | epot = -15.6352079856364 | etot = -14.6175140352283 +881000 ekin = 0.281723784261025 | erot = 0.763926241591362 | epot = -15.6631640611574 | etot = -14.617514035305 +882000 ekin = 0.297620641606497 | erot = 0.769267373447878 | epot = -15.6844020504201 | etot = -14.6175140353657 +883000 ekin = 0.31165996716591 | erot = 0.768779581882635 | epot = -15.6979535844562 | etot = -14.6175140354077 +884000 ekin = 0.32323477376766 | erot = 0.762396270684418 | epot = -15.7031450798815 | etot = -14.6175140354294 +885000 ekin = 0.331836099624976 | erot = 0.750272396067649 | epot = -15.6996225311232 | etot = -14.6175140354305 +886000 ekin = 0.33706775156376 | erot = 0.73277738526586 | epot = -15.6873591722413 | etot = -14.6175140354116 +887000 ekin = 0.33865564976609 | erot = 0.710477420750346 | epot = -15.6666471058906 | etot = -14.6175140353742 +888000 ekin = 0.336452632420724 | erot = 0.684108417156207 | epot = -15.6380750848973 | etot = -14.6175140353203 +889000 ekin = 0.330439768515565 | erot = 0.654541548240145 | epot = -15.6024953520085 | etot = -14.6175140352528 +890000 ekin = 0.320725208484774 | erot = 0.622743520027188 | epot = -15.5609827636863 | etot = -14.6175140351743 +891000 ekin = 0.30754138620901 | erot = 0.589733936087593 | epot = -15.5147893573847 | etot = -14.6175140350881 +892000 ekin = 0.291240998129824 | erot = 0.55654208039805 | epot = -15.4652971135248 | etot = -14.6175140349969 +893000 ekin = 0.272291667891339 | erot = 0.524165278720875 | epot = -15.413970981516 | etot = -14.6175140349038 +894000 ekin = 0.251268620703469 | erot = 0.493530718297772 | epot = -15.3623133738123 | etot = -14.617514034811 +895000 ekin = 0.228844131843647 | erot = 0.465462234286628 | epot = -15.3118204008517 | etot = -14.6175140347214 +896000 ekin = 0.205772103521931 | erot = 0.44065313730724 | epot = -15.2639392754666 | etot = -14.6175140346374 +897000 ekin = 0.182866017803037 | erot = 0.419645693758354 | epot = -15.2200257461231 | etot = -14.6175140345617 +898000 ekin = 0.160968870008541 | erot = 0.402817425242934 | epot = -15.1813003297485 | etot = -14.617514034497 +899000 ekin = 0.140914625128407 | erot = 0.390374024162942 | epot = -15.1488026837377 | etot = -14.6175140344464 +900000 ekin = 0.123482269337592 | erot = 0.382348451689143 | epot = -15.1233447554393 | etot = -14.6175140344126 +901000 ekin = 0.109345484385137 | erot = 0.3786057375543 | epot = -15.1054652563377 | etot = -14.6175140343982 +902000 ekin = 0.0990229789068443 | erot = 0.378853140166087 | epot = -15.0953901534781 | etot = -14.6175140344052 +903000 ekin = 0.0928360184564003 | erot = 0.382655585825594 | epot = -15.0930056387161 | etot = -14.6175140344341 +904000 ekin = 0.0908801123879861 | erot = 0.389456554773426 | epot = -15.0978507016452 | etot = -14.6175140344838 +905000 ekin = 0.0930167096525759 | erot = 0.398604648849945 | epot = -15.109135393054 | etot = -14.6175140345515 +906000 ekin = 0.0988880708462299 | erot = 0.409385812369135 | epot = -15.1257879178477 | etot = -14.6175140346323 +907000 ekin = 0.107954659147321 | erot = 0.421060528764021 | epot = -15.1465292226317 | etot = -14.6175140347203 +908000 ekin = 0.119550305154264 | erot = 0.432904367174404 | epot = -15.1699687071371 | etot = -14.6175140348085 +909000 ekin = 0.132947118364171 | erot = 0.44424923215812 | epot = -15.1947103854124 | etot = -14.6175140348901 +910000 ekin = 0.147420543333256 | erot = 0.454521879656354 | epot = -15.2194564579492 | etot = -14.6175140349595 +911000 ekin = 0.162305506309105 | erot = 0.463275978359162 | epot = -15.243095519681 | etot = -14.6175140350127 +912000 ekin = 0.177037050912775 | erot = 0.470214361754759 | epot = -15.264765447715 | etot = -14.6175140350475 +913000 ekin = 0.191172462463145 | erot = 0.47519909256641 | epot = -15.2838855900937 | etot = -14.6175140350641 +914000 ekin = 0.204395616840717 | erot = 0.478248345048037 | epot = -15.3001579969529 | etot = -14.6175140350642 +915000 ekin = 0.216507238695372 | erot = 0.479520616572283 | epot = -15.3135418903184 | etot = -14.6175140350507 +916000 ekin = 0.227406352399354 | erot = 0.479288139236181 | epot = -15.324208526663 | etot = -14.6175140350275 +917000 ekin = 0.237068358848421 | erot = 0.47790239272317 | epot = -15.3324847865699 | etot = -14.6175140349983 +918000 ekin = 0.245524170399261 | erot = 0.475755244752224 | epot = -15.3387934501184 | etot = -14.6175140349669 +919000 ekin = 0.252843202023974 | erot = 0.473239468155706 | epot = -15.343596705116 | etot = -14.6175140349363 +920000 ekin = 0.259121284815254 | erot = 0.470712244290015 | epot = -15.3473475640143 | etot = -14.617514034909 +921000 ekin = 0.264473144076574 | erot = 0.468464808092157 | epot = -15.3504519870554 | etot = -14.6175140348867 +922000 ekin = 0.269028180853983 | erot = 0.466700668341734 | epot = -15.3532428840659 | etot = -14.6175140348701 +923000 ekin = 0.272927944745736 | erot = 0.465523908452108 | epot = -15.3559658880573 | etot = -14.6175140348595 +924000 ekin = 0.276323793829006 | erot = 0.464938026324777 | epot = -15.3587758550082 | etot = -14.6175140348544 +925000 ekin = 0.279373649323259 | erot = 0.46485472138072 | epot = -15.361742405558 | etot = -14.617514034854 +926000 ekin = 0.282237300897742 | erot = 0.465111106681027 | epot = -15.3648624424358 | etot = -14.617514034857 +927000 ekin = 0.285070250341507 | erot = 0.465493135293317 | epot = -15.368077420497 | etot = -14.6175140348622 +928000 ekin = 0.288016501944515 | erot = 0.465762600718122 | epot = -15.3712931375312 | etot = -14.6175140348685 +929000 ekin = 0.291201026098165 | erot = 0.465684740678949 | epot = -15.3743998016517 | etot = -14.6175140348746 +930000 ekin = 0.294722459178849 | erot = 0.465054261989122 | epot = -15.3772907560474 | etot = -14.6175140348794 +931000 ekin = 0.298646764015069 | erot = 0.463717248452617 | epot = -15.37987804735 | etot = -14.6175140348823 +932000 ekin = 0.303002304639518 | erot = 0.461587311532337 | epot = -15.3821036510548 | etot = -14.6175140348829 +933000 ekin = 0.307776651094703 | erot = 0.458654945590446 | epot = -15.3839456315665 | etot = -14.6175140348813 +934000 ekin = 0.312915338271949 | erot = 0.454989722654232 | epot = -15.3854190958038 | etot = -14.6175140348776 +935000 ekin = 0.318322768321298 | erot = 0.450735625549576 | epot = -15.3865724287433 | etot = -14.6175140348724 +936000 ekin = 0.323865441581078 | erot = 0.4461003856938 | epot = -15.3874798621412 | etot = -14.6175140348663 +937000 ekin = 0.329377658420705 | erot = 0.441340069469478 | epot = -15.3882317627502 | etot = -14.61751403486 +938000 ekin = 0.334669609401419 | erot = 0.43674015463711 | epot = -15.3889237988925 | etot = -14.617514034854 +939000 ekin = 0.339538182698638 | erot = 0.43259572362611 | epot = -15.3896479411737 | etot = -14.6175140348489 +940000 ekin = 0.343779460435286 | erot = 0.429190561371808 | epot = -15.3904840566521 | etot = -14.617514034845 +941000 ekin = 0.347202304174038 | erot = 0.426777065358206 | epot = -15.3914934043749 | etot = -14.6175140348427 +942000 ekin = 0.349642062607923 | erot = 0.425558062624919 | epot = -15.3927141600748 | etot = -14.617514034842 +943000 ekin = 0.350973206935894 | erot = 0.425671371650785 | epot = -15.3941586134297 | etot = -14.617514034843 +944000 ekin = 0.351119786154916 | erot = 0.427178062459289 | epot = -15.3958118834598 | etot = -14.6175140348456 +945000 ekin = 0.350062816508881 | erot = 0.430055404933721 | epot = -15.3976322562924 | etot = -14.6175140348498 +946000 ekin = 0.347844068536826 | erot = 0.43419544779 | epot = -15.399553551182 | etot = -14.6175140348552 +947000 ekin = 0.344566017441624 | erot = 0.439410327984555 | epot = -15.4014903802875 | etot = -14.6175140348614 +948000 ekin = 0.340388212507466 | erot = 0.445444378277408 | epot = -15.4033466256523 | etot = -14.6175140348674 +949000 ekin = 0.335520427168573 | erot = 0.451992965714934 | epot = -15.405027427756 | etot = -14.6175140348725 +950000 ekin = 0.330213181196302 | erot = 0.458727107975965 | epot = -15.4064543240477 | etot = -14.6175140348755 +951000 ekin = 0.32474581655651 | erot = 0.465321341197607 | epot = -15.4075811926297 | etot = -14.6175140348755 +952000 ekin = 0.319412679962215 | erot = 0.471482169177628 | epot = -15.4084088840117 | etot = -14.6175140348718 +953000 ekin = 0.314508037100187 | erot = 0.476974139327395 | epot = -15.4089962112918 | etot = -14.6175140348642 +954000 ekin = 0.310309685024338 | erot = 0.48163943141798 | epot = -15.4094631512954 | etot = -14.6175140348531 +955000 ekin = 0.307061947765172 | erot = 0.485408201613879 | epot = -15.4099841842186 | etot = -14.6175140348396 +956000 ekin = 0.304958921288845 | erot = 0.488297803841432 | epot = -15.4107707599557 | etot = -14.6175140348254 +957000 ekin = 0.304129209168544 | erot = 0.490400499132465 | epot = -15.412043743114 | etot = -14.617514034813 +958000 ekin = 0.30462371461979 | erot = 0.491860923621405 | epot = -15.4139986730458 | etot = -14.6175140348046 +959000 ekin = 0.306408207891338 | erot = 0.492846142548894 | epot = -15.4167683852429 | etot = -14.6175140348027 +960000 ekin = 0.309362278812989 | erot = 0.493512316198202 | epot = -15.4203886298201 | etot = -14.6175140348089 +961000 ekin = 0.313285873784586 | erot = 0.493972653387296 | epot = -15.4247725619958 | etot = -14.6175140348239 +962000 ekin = 0.31791392478401 | erot = 0.494271324762717 | epot = -15.429699284394 | etot = -14.6175140348473 +963000 ekin = 0.322938673952677 | erot = 0.49436733773729 | epot = -15.4348200465674 | etot = -14.6175140348775 +964000 ekin = 0.328038281530642 | erot = 0.494131108238433 | epot = -15.4396834246807 | etot = -14.6175140349116 +965000 ekin = 0.332909295682699 | erot = 0.493354750676295 | epot = -15.4437780813051 | etot = -14.6175140349461 +966000 ekin = 0.33729968976251 | erot = 0.491775167781853 | epot = -15.4465888925212 | etot = -14.6175140349768 +967000 ekin = 0.341038574326505 | erot = 0.489107134739274 | epot = -15.4476597440655 | etot = -14.6175140349998 +968000 ekin = 0.344058508086205 | erot = 0.485082040988283 | epot = -15.446654584086 | etot = -14.6175140350116 +969000 ekin = 0.346406687226292 | erot = 0.479487053292162 | epot = -15.4434077755287 | etot = -14.6175140350102 +970000 ekin = 0.348242259950603 | erot = 0.472199376075359 | epot = -15.4379556710211 | etot = -14.6175140349951 +971000 ekin = 0.34981857790832 | erot = 0.46321104020783 | epot = -15.4305436530838 | etot = -14.6175140349677 +972000 ekin = 0.351451221504254 | erot = 0.452641107454446 | epot = -15.4216063638894 | etot = -14.6175140349307 +973000 ekin = 0.353474851841754 | erot = 0.440734047140903 | epot = -15.4117229338711 | etot = -14.6175140348884 +974000 ekin = 0.356193968986792 | erot = 0.42784496232361 | epot = -15.4015529661561 | etot = -14.6175140348457 +975000 ekin = 0.359834072253393 | erot = 0.414413971021987 | epot = -15.3917620780828 | etot = -14.6175140348074 +976000 ekin = 0.364500158165202 | erot = 0.400933139115816 | epot = -15.3829473320587 | etot = -14.6175140347777 +977000 ekin = 0.370148756532482 | erot = 0.387909813697021 | epot = -15.3755726049891 | etot = -14.6175140347596 +978000 ekin = 0.376577842833215 | erot = 0.375830059083025 | epot = -15.3699219366707 | etot = -14.6175140347545 +979000 ekin = 0.38343628910019 | erot = 0.365125297246779 | epot = -15.3660756211092 | etot = -14.6175140347622 +980000 ekin = 0.390251542223294 | erot = 0.35614439745949 | epot = -15.3639099744643 | etot = -14.6175140347816 +981000 ekin = 0.396471539317082 | erot = 0.349132547197932 | epot = -15.3631181213249 | etot = -14.6175140348099 +982000 ekin = 0.401514997593021 | erot = 0.344217435799683 | epot = -15.3632464682369 | etot = -14.6175140348442 +983000 ekin = 0.40482345877132 | erot = 0.341402706416172 | epot = -15.3637402000689 | etot = -14.6175140348814 +984000 ekin = 0.40590886668651 | erot = 0.340568324597744 | epot = -15.3639912262029 | etot = -14.6175140349187 +985000 ekin = 0.40439180306127 | erot = 0.341477444720355 | epot = -15.3633832827352 | etot = -14.6175140349536 +986000 ekin = 0.400027422801574 | erot = 0.34378943446128 | epot = -15.361330892247 | etot = -14.6175140349842 +987000 ekin = 0.392718180745197 | erot = 0.347078806738211 | epot = -15.3573110224925 | etot = -14.617514035009 +988000 ekin = 0.38251423921461 | erot = 0.35085976914659 | epot = -15.3508880433883 | etot = -14.6175140350271 +989000 ekin = 0.369603726654237 | erot = 0.354615837188711 | epot = -15.3417335988804 | etot = -14.6175140350375 +990000 ekin = 0.354295674461643 | erot = 0.357833454087933 | epot = -15.3296431635888 | etot = -14.6175140350392 +991000 ekin = 0.336998529351755 | erot = 0.360037895318059 | epot = -15.3145504597015 | etot = -14.6175140350317 +992000 ekin = 0.318196763890793 | erot = 0.360829065190808 | epot = -15.2965398640958 | etot = -14.6175140350142 +993000 ekin = 0.298427479538949 | erot = 0.359914303089432 | epot = -15.275855817615 | etot = -14.6175140349866 +994000 ekin = 0.278258203580391 | erot = 0.357135170965373 | epot = -15.2529074094948 | etot = -14.617514034949 +995000 ekin = 0.258266471895345 | erot = 0.352485480212691 | epot = -15.2282659870101 | etot = -14.617514034902 +996000 ekin = 0.239021351636229 | erot = 0.346118523027927 | epot = -15.2026539095112 | etot = -14.617514034847 +997000 ekin = 0.221066818081289 | erot = 0.338342492442898 | epot = -15.1769233453102 | etot = -14.617514034786 +998000 ekin = 0.204906835818331 | erot = 0.329604233509071 | epot = -15.1520251040488 | etot = -14.6175140347214 +999000 ekin = 0.190992053959174 | erot = 0.320462575795008 | epot = -15.1289686644104 | etot = -14.6175140346562 +1000000 ekin = 0.179708146665509 | erot = 0.311553394429298 | epot = -15.1087755756885 | etot = -14.6175140345937 + 1000000 0.013311715 -1.5443684 0.033490821 -1.4929067 -3.7544839e-05 +Loop time of 20.4903 on 1 procs for 1000000 steps with 10 atoms + +Performance: 42166.322 tau/day, 48803.614 timesteps/s +98.3% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 16.542 | 16.542 | 16.542 | 0.0 | 80.73 +Bond | 0.62224 | 0.62224 | 0.62224 | 0.0 | 3.04 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.21974 | 0.21974 | 0.21974 | 0.0 | 1.07 +Output | 7e-06 | 7e-06 | 7e-06 | 0.0 | 0.00 +Modify | 2.7798 | 2.7798 | 2.7798 | 0.0 | 13.57 +Other | | 0.3269 | | | 1.60 + +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: 45 ave 45 max 45 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 45 +Ave neighs/atom = 4.5 +Ave special neighs/atom = 3.6 +Neighbor list builds = 0 +Dangerous builds = 0 + +#write_restart config.${number}.* +Total wall time: 0:00:20 diff --git a/examples/USER/cgdna/examples/oxDNA2/duplex1/log.18Jun19.duplex1.g++.4 b/examples/USER/cgdna/examples/oxDNA2/duplex1/log.18Jun19.duplex1.g++.4 new file mode 100644 index 0000000000..9856a9c95b --- /dev/null +++ b/examples/USER/cgdna/examples/oxDNA2/duplex1/log.18Jun19.duplex1.g++.4 @@ -0,0 +1,1172 @@ +LAMMPS (18 Jun 2019) +variable number equal 1 +variable ofreq equal 1000 +variable efreq equal 1000 +variable T equal 0.1 + +units lj + +dimension 3 + +newton off + +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 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 + special bonds CPU = 0.000196 secs + read_data CPU = 0.003266 secs + +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 oxdna2/fene +bond_coeff * 2.0 0.25 0.7564 + +# oxDNA pair interactions +pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh +pair_coeff * * oxdna2/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 +pair_coeff * * oxdna2/stk seqav ${T} 1.3523 2.6717 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 * * oxdna2/stk seqav 0.1 1.3523 2.6717 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 * * oxdna2/hbond seqav 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 oxdna2/hbond seqav 1.0678 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 oxdna2/hbond seqav 1.0678 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 * * oxdna2/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 * * oxdna2/coaxstk 58.5 0.4 0.6 0.22 0.58 2.0 2.891592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 40.0 3.116592653589793 +pair_coeff * * oxdna2/dh ${T} 1.0 0.815 +pair_coeff * * oxdna2/dh 0.1 1.0 0.815 + +# NVE ensemble +fix 1 all nve/dot +#fix 1 all nve/dotc/langevin ${T} ${T} 0.03 457145 angmom 10 +#fix 1 all nve/asphere +#fix 2 all langevin ${T} ${T} 0.03 457145 angmom 10 + +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 = ${etot}" screen yes +fix 5 all print 1000 "$(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_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 = 2.6274 + ghost atom cutoff = 2.6274 + binsize = 1.3137, bins = 31 31 31 + 6 neighbor lists, perpetual/occasional/extra = 6 0 0 + (1) pair oxdna2/excv, perpetual + attributes: half, newton off + pair build: half/bin/newtoff + stencil: half/bin/3d/newtoff + bin: standard + (2) pair oxdna2/stk, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (3) pair oxdna2/hbond, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (4) pair oxdna2/xstk, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (5) pair oxdna2/coaxstk, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (6) pair oxdna2/dh, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 7.652 | 7.834 | 8.016 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0 -1.4712768 0.009525411 -1.4617514 4.663076e-06 +1000 ekin = 0.00113086229080478 | erot = 0.00431010160406708 | epot = -14.6229549982368 | etot = -14.617514034342 +2000 ekin = 0.00448533224342286 | erot = 0.0171407706505013 | epot = -14.6391401372615 | etot = -14.6175140343675 +3000 ekin = 0.0099503525964896 | erot = 0.0381961780846439 | epot = -14.6656605650904 | etot = -14.6175140344093 +4000 ekin = 0.0173418024861991 | erot = 0.0669935184860482 | epot = -14.7018493554381 | etot = -14.6175140344659 +5000 ekin = 0.0264109356285965 | erot = 0.102878288094483 | epot = -14.7468032582586 | etot = -14.6175140345355 +6000 ekin = 0.0368533113591267 | erot = 0.14504542056981 | epot = -14.7994127665446 | etot = -14.6175140346157 +7000 ekin = 0.0483200640564583 | erot = 0.192565862515414 | epot = -14.8583999612755 | etot = -14.6175140347036 +8000 ekin = 0.0604312317605635 | erot = 0.244417870131371 | epot = -14.9223631366881 | etot = -14.6175140347962 +9000 ekin = 0.072790711967127 | erot = 0.299521949931656 | epot = -14.9898266967887 | etot = -14.6175140348899 +10000 ekin = 0.0850022498874609 | erot = 0.356777997217668 | epot = -15.0592942820866 | etot = -14.6175140349815 +11000 ekin = 0.0966857134040954 | erot = 0.415102860829322 | epot = -15.1293026093009 | etot = -14.6175140350675 +12000 ekin = 0.107492790688356 | erot = 0.473466334177699 | epot = -15.1984731600111 | etot = -14.617514035145 +13000 ekin = 0.117121180381612 | erot = 0.530923485009329 | epot = -15.2655587006024 | etot = -14.6175140352115 +14000 ekin = 0.125326348459051 | erot = 0.586641324447251 | epot = -15.3294817081714 | etot = -14.6175140352651 +15000 ekin = 0.131930017119328 | erot = 0.63991810423422 | epot = -15.3893621566583 | etot = -14.6175140353048 +16000 ekin = 0.136824741331405 | erot = 0.690194029500566 | epot = -15.4445328061626 | etot = -14.6175140353306 +17000 ekin = 0.139974218116171 | erot = 0.737052866147306 | epot = -15.4945411196066 | etot = -14.6175140353432 +18000 ekin = 0.141409342139797 | erot = 0.780214750583043 | epot = -15.5391381280668 | etot = -14.617514035344 +19000 ekin = 0.141220424903361 | erot = 0.819521373491177 | epot = -15.5782558337298 | etot = -14.6175140353352 +20000 ekin = 0.139546371890511 | erot = 0.854915474127585 | epot = -15.6119758813374 | etot = -14.6175140353193 +21000 ekin = 0.136561897558541 | erot = 0.886417110947522 | epot = -15.6404930438047 | etot = -14.6175140352986 +22000 ekin = 0.132464002543684 | erot = 0.914099368829796 | epot = -15.6640774066492 | etot = -14.6175140352758 +23000 ekin = 0.127458921012898 | erot = 0.938065991541741 | epot = -15.6830389478072 | etot = -14.6175140352525 +24000 ekin = 0.121750582423396 | erot = 0.958432936326346 | epot = -15.6976975539803 | etot = -14.6175140352306 +25000 ekin = 0.115531361419039 | erot = 0.975315142931434 | epot = -15.7083605395612 | etot = -14.6175140352107 +26000 ekin = 0.108975565586195 | erot = 0.988819027952452 | epot = -15.715308628732 | etot = -14.6175140351934 +27000 ekin = 0.102235785319183 | erot = 0.999040485514706 | epot = -15.7187903060122 | etot = -14.6175140351783 +28000 ekin = 0.0954419434320554 | erot = 1.00606759141037 | epot = -15.7190235700075 | etot = -14.6175140351651 +29000 ekin = 0.0887026587346012 | erot = 1.00998681843686 | epot = -15.7162035123244 | etot = -14.6175140351529 +30000 ekin = 0.0821083868016836 | erot = 1.01089138149989 | epot = -15.7105138034423 | etot = -14.6175140351407 +31000 ekin = 0.0757357206090521 | erot = 1.00889031641421 | epot = -15.702140072151 | etot = -14.6175140351278 +32000 ekin = 0.0696522149391935 | erot = 1.00411701390103 | epot = -15.6912832639534 | etot = -14.6175140351132 +33000 ekin = 0.0639211300031737 | erot = 0.996736133736263 | epot = -15.6781712988358 | etot = -14.6175140350964 +34000 ekin = 0.0586055597942697 | erot = 0.986948071944207 | epot = -15.6630676668155 | etot = -14.617514035077 +35000 ekin = 0.0537715085522448 | erot = 0.974990414618501 | epot = -15.6462759582258 | etot = -14.617514035055 +36000 ekin = 0.0494895953267295 | erot = 0.961136064968264 | epot = -15.6281396953257 | etot = -14.6175140350307 +37000 ekin = 0.0458351949408502 | erot = 0.945687966087874 | epot = -15.6090371960337 | etot = -14.617514035005 +38000 ekin = 0.0428869588018996 | erot = 0.928970560853581 | epot = -15.5893715546342 | etot = -14.6175140349787 +39000 ekin = 0.0407237982125063 | erot = 0.911318339680438 | epot = -15.5695561728459 | etot = -14.617514034953 +40000 ekin = 0.0394205547756063 | erot = 0.893062038098217 | epot = -15.5499966278032 | etot = -14.6175140349294 +41000 ekin = 0.0390427256108178 | erot = 0.874513269991183 | epot = -15.5310700305113 | etot = -14.6175140349092 +42000 ekin = 0.0396407506458889 | erot = 0.855948622306388 | epot = -15.5131034078463 | etot = -14.617514034894 +43000 ekin = 0.0412444930542012 | erot = 0.837594480923648 | epot = -15.4963530088627 | etot = -14.6175140348848 +44000 ekin = 0.0438586280729573 | erot = 0.819614069272763 | epot = -15.4809867322283 | etot = -14.6175140348826 +45000 ekin = 0.0474596621514809 | erot = 0.802098297010425 | epot = -15.4670719940496 | etot = -14.6175140348876 +46000 ekin = 0.0519951857190001 | erot = 0.785061947877089 | epot = -15.4545711684958 | etot = -14.6175140348997 +47000 ekin = 0.0573856747188828 | erot = 0.768446392385995 | epot = -15.4433461020223 | etot = -14.6175140349174 +48000 ekin = 0.0635286843628562 | erot = 0.752129335015535 | epot = -15.433172054318 | etot = -14.6175140349396 +49000 ekin = 0.0703046735384702 | erot = 0.735941123250163 | epot = -15.4237598317528 | etot = -14.6175140349642 +50000 ekin = 0.0775831019852491 | erot = 0.719686007780774 | epot = -15.4147831447551 | etot = -14.6175140349891 +51000 ekin = 0.0852270843840623 | erot = 0.703165726694424 | epot = -15.4059068460916 | etot = -14.6175140350132 +52000 ekin = 0.0930950223446157 | erot = 0.686202231165621 | epot = -15.3968112885448 | etot = -14.6175140350346 +53000 ekin = 0.101038429252411 | erot = 0.668656546988554 | epot = -15.3872090112944 | etot = -14.6175140350534 +54000 ekin = 0.108896540979999 | erot = 0.65044172617409 | epot = -15.3768523022237 | etot = -14.6175140350696 +55000 ekin = 0.116489881625605 | erot = 0.631529329347953 | epot = -15.3655332460571 | etot = -14.6175140350836 +56000 ekin = 0.12361610349128 | erot = 0.611950383382754 | epot = -15.3530805219694 | etot = -14.6175140350954 +57000 ekin = 0.130051530400511 | erot = 0.591792721317636 | epot = -15.3393582868229 | etot = -14.6175140351047 +58000 ekin = 0.135560625192868 | erot = 0.571196690673809 | epot = -15.3242713509772 | etot = -14.6175140351105 +59000 ekin = 0.13991335082652 | erot = 0.550350463180971 | epot = -15.307777849119 | etot = -14.6175140351115 +60000 ekin = 0.142907875045205 | erot = 0.529485019663366 | epot = -15.2899069298149 | etot = -14.6175140351063 +61000 ekin = 0.144394224776987 | erot = 0.508867904999859 | epot = -15.2707761648709 | etot = -14.6175140350941 +62000 ekin = 0.14429400378525 | erot = 0.488794507593493 | epot = -15.2506025464535 | etot = -14.6175140350748 +63000 ekin = 0.142612256997681 | erot = 0.469576039422599 | epot = -15.2297023314693 | etot = -14.617514035049 +64000 ekin = 0.139439544726489 | erot = 0.451524344955609 | epot = -15.2084779247008 | etot = -14.6175140350187 +65000 ekin = 0.134944526553205 | erot = 0.434934714914789 | epot = -15.1873932764541 | etot = -14.6175140349861 +66000 ekin = 0.129359146357915 | erot = 0.42006860776795 | epot = -15.1669417890793 | etot = -14.6175140349534 +67000 ekin = 0.122959458763979 | erot = 0.407138362060406 | epot = -15.1476118557473 | etot = -14.6175140349229 +68000 ekin = 0.116045210525348 | erot = 0.396295631876791 | epot = -15.1298548772989 | etot = -14.6175140348967 +69000 ekin = 0.108920722072196 | erot = 0.387624589972286 | epot = -15.1140593469203 | etot = -14.6175140348758 +70000 ekin = 0.10187874072944 | erot = 0.381140173640969 | epot = -15.1005329492312 | etot = -14.6175140348608 +71000 ekin = 0.0951880561483024 | erot = 0.376791007701474 | epot = -15.0894930987017 | etot = -14.6175140348519 +72000 ekin = 0.0890849677261225 | erot = 0.374466237250124 | epot = -15.0810652398251 | etot = -14.6175140348489 +73000 ekin = 0.0837682427021172 | erot = 0.37400534759948 | epot = -15.0752876251526 | etot = -14.617514034851 +74000 ekin = 0.0793969849743902 | erot = 0.375210076750066 | epot = -15.0721210965819 | etot = -14.6175140348574 +75000 ekin = 0.0760907865069309 | erot = 0.377857644571635 | epot = -15.0714624659456 | etot = -14.617514034867 +76000 ekin = 0.073931583490861 | erot = 0.381714646754472 | epot = -15.073160265124 | etot = -14.6175140348787 +77000 ekin = 0.0729667273608691 | erot = 0.386551032955436 | epot = -15.0770317952076 | etot = -14.6175140348913 +78000 ekin = 0.0732128655080132 | erot = 0.392153586682573 | epot = -15.0828804870945 | etot = -14.6175140349039 +79000 ekin = 0.0746602878351816 | erot = 0.398338263928879 | epot = -15.0905125866795 | etot = -14.6175140349154 +80000 ekin = 0.0772774298946258 | erot = 0.404960669862598 | epot = -15.0997521346822 | etot = -14.617514034925 +81000 ekin = 0.0810152396747851 | erot = 0.411923913358685 | epot = -15.1104531879654 | etot = -14.617514034932 +82000 ekin = 0.0858111278281503 | erot = 0.419183131304765 | epot = -15.122508294069 | etot = -14.6175140349361 +83000 ekin = 0.0915922459207823 | erot = 0.426746154030485 | epot = -15.1358524348888 | etot = -14.6175140349375 +84000 ekin = 0.0982778862655832 | erot = 0.434670094582864 | epot = -15.1504620157849 | etot = -14.6175140349364 +85000 ekin = 0.105780875252437 | erot = 0.443054055542249 | epot = -15.1663489657283 | etot = -14.6175140349336 +86000 ekin = 0.114007936320836 | erot = 0.452028591870875 | epot = -15.1835505631216 | etot = -14.6175140349299 +87000 ekin = 0.122859117093393 | erot = 0.461742961599463 | epot = -15.2021161136192 | etot = -14.6175140349264 +88000 ekin = 0.132226490250757 | erot = 0.472351454261397 | epot = -15.2220919794359 | etot = -14.6175140349237 +89000 ekin = 0.141992430435586 | erot = 0.48400015022936 | epot = -15.243506615588 | etot = -14.6175140349231 +90000 ekin = 0.152027823849156 | erot = 0.496815313840275 | epot = -15.2663571726144 | etot = -14.617514034925 +91000 ekin = 0.162190574344531 | erot = 0.510894287760946 | epot = -15.2905988970356 | etot = -14.6175140349301 +92000 ekin = 0.172324730223634 | erot = 0.526299304076921 | epot = -15.3161380692392 | etot = -14.6175140349387 +93000 ekin = 0.182260479602882 | erot = 0.543054150884053 | epot = -15.3428286654374 | etot = -14.6175140349505 +94000 ekin = 0.19181516642483 | erot = 0.561143224560411 | epot = -15.3704724259507 | etot = -14.6175140349654 +95000 ekin = 0.200795384590157 | erot = 0.580512230413436 | epot = -15.398821649987 | etot = -14.6175140349834 +96000 ekin = 0.209000133284529 | erot = 0.601069706845066 | epot = -15.4275838751334 | etot = -14.6175140350038 +97000 ekin = 0.216224974983237 | erot = 0.62268863993255 | epot = -15.4564276499423 | etot = -14.6175140350265 +98000 ekin = 0.222267131485539 | erot = 0.6452076702458 | epot = -15.4849888367823 | etot = -14.617514035051 +99000 ekin = 0.226931474008825 | erot = 0.668431711039527 | epot = -15.5128772201251 | etot = -14.6175140350767 +100000 ekin = 0.230037392185109 | erot = 0.692132125756159 | epot = -15.5396835530446 | etot = -14.6175140351033 +101000 ekin = 0.231426538774162 | erot = 0.716046886548711 | epot = -15.5649874604531 | etot = -14.6175140351302 +102000 ekin = 0.230971416185847 | erot = 0.739881303910146 | epot = -15.5883667552525 | etot = -14.6175140351565 +103000 ekin = 0.228584676860608 | erot = 0.763309953364731 | epot = -15.6094086654068 | etot = -14.6175140351814 +104000 ekin = 0.224228843046253 | erot = 0.78598032692129 | epot = -15.6277232051714 | etot = -14.6175140352039 +105000 ekin = 0.217925953180068 | erot = 0.807518535459536 | epot = -15.6429585238624 | etot = -14.6175140352228 +106000 ekin = 0.209766205881383 | erot = 0.827537066837229 | epot = -15.6548173079557 | etot = -14.6175140352371 +107000 ekin = 0.199914663118832 | erot = 0.845644346598305 | epot = -15.6630730449629 | etot = -14.6175140352458 +108000 ekin = 0.188614735690438 | erot = 0.86145556230374 | epot = -15.6675843332424 | etot = -14.6175140352482 +109000 ekin = 0.176187061060969 | erot = 0.874603999194657 | epot = -15.6683050954996 | etot = -14.617514035244 +110000 ekin = 0.163022626611269 | erot = 0.884752084634178 | epot = -15.6652887464788 | etot = -14.6175140352334 +111000 ekin = 0.149569382110055 | erot = 0.891601400936344 | epot = -15.6586848182636 | etot = -14.6175140352172 +112000 ekin = 0.136312261124298 | erot = 0.894901120601569 | epot = -15.6487274169225 | etot = -14.6175140351967 +113000 ekin = 0.123747404857111 | erot = 0.894454602034433 | epot = -15.635716042065 | etot = -14.6175140351735 +114000 ekin = 0.112352324429236 | erot = 0.89012419645392 | epot = -15.6199905560327 | etot = -14.6175140351496 +115000 ekin = 0.102554569787019 | erot = 0.881834585428133 | epot = -15.601903190342 | etot = -14.6175140351268 +116000 ekin = 0.094702004709198 | erot = 0.869575126615747 | epot = -15.5817911664316 | etot = -14.6175140351067 +117000 ekin = 0.0890378681933156 | erot = 0.853401690495617 | epot = -15.5599535937792 | etot = -14.6175140350902 +118000 ekin = 0.0856833736304911 | erot = 0.833438318820653 | epot = -15.536635727529 | etot = -14.6175140350778 +119000 ekin = 0.0846297171115028 | erot = 0.809878764033866 | epot = -15.5120225162146 | etot = -14.6175140350693 +120000 ekin = 0.0857402026933537 | erot = 0.782987649503194 | epot = -15.4862418872603 | etot = -14.6175140350638 +121000 ekin = 0.0887619781646647 | erot = 0.753100709617513 | epot = -15.4593767228421 | etot = -14.61751403506 +122000 ekin = 0.0933458418333701 | erot = 0.720623403983765 | epot = -15.4314832808735 | etot = -14.6175140350564 +123000 ekin = 0.0990718975136712 | erot = 0.686027198351099 | epot = -15.4026131309163 | etot = -14.6175140350515 +124000 ekin = 0.10547856753477 | erot = 0.649842971568616 | epot = -15.3728355741476 | etot = -14.6175140350442 +125000 ekin = 0.112092583657157 | erot = 0.612651306911466 | epot = -15.3422579256018 | etot = -14.6175140350331 +126000 ekin = 0.118457948669929 | erot = 0.575069793126885 | epot = -15.3110417768148 | etot = -14.6175140350179 +127000 ekin = 0.12416235209736 | erot = 0.537737821904032 | epot = -15.2794142089994 | etot = -14.617514034998 +128000 ekin = 0.12886000047466 | erot = 0.50129966007338 | epot = -15.2476736955216 | etot = -14.6175140349735 +129000 ekin = 0.132290197680968 | erot = 0.466386755141928 | epot = -15.2161909877676 | etot = -14.6175140349447 +130000 ekin = 0.134291248322799 | erot = 0.433600287194598 | epot = -15.1854055704295 | etot = -14.6175140349121 +131000 ekin = 0.134809368078731 | erot = 0.403494917850824 | epot = -15.1558183208059 | etot = -14.6175140348763 +132000 ekin = 0.133902311412609 | erot = 0.376564532721137 | epot = -15.1279808789722 | etot = -14.6175140348384 +133000 ekin = 0.131737425949523 | erot = 0.35323055944927 | epot = -15.102482020198 | etot = -14.6175140347992 +134000 ekin = 0.128583872249503 | erot = 0.333833200744645 | epot = -15.0799311077543 | etot = -14.6175140347601 +135000 ekin = 0.124798858318881 | erot = 0.318625678761018 | epot = -15.0609385718023 | etot = -14.6175140347224 +136000 ekin = 0.120807966950657 | erot = 0.307771366705204 | epot = -15.0460933683435 | etot = -14.6175140346876 +137000 ekin = 0.117080018573046 | erot = 0.301343503849178 | epot = -15.0359375570798 | etot = -14.6175140346576 +138000 ekin = 0.11409740445119 | erot = 0.299327064918184 | epot = -15.0309385040035 | etot = -14.6175140346342 +139000 ekin = 0.112323403877017 | erot = 0.30162229304682 | epot = -15.0314597315429 | etot = -14.6175140346191 +140000 ekin = 0.112168587316825 | erot = 0.308049410073269 | epot = -15.0377320320041 | etot = -14.617514034614 +141000 ekin = 0.113958896787242 | erot = 0.318354084563179 | epot = -15.0498270159708 | etot = -14.6175140346204 +142000 ekin = 0.117908250109871 | erot = 0.332213334114279 | epot = -15.0676356188632 | etot = -14.6175140346391 +143000 ekin = 0.124098500240005 | erot = 0.349241744869171 | epot = -15.0908542797795 | etot = -14.6175140346704 +144000 ekin = 0.132469049162189 | erot = 0.368998042344344 | epot = -15.1189811262203 | etot = -14.6175140347138 +145000 ekin = 0.142817534773286 | erot = 0.390992018433719 | epot = -15.1513235879751 | etot = -14.6175140347681 +146000 ekin = 0.154812002594074 | erot = 0.414692148539669 | epot = -15.1870181859652 | etot = -14.6175140348314 +147000 ekin = 0.168013608208222 | erot = 0.439534147564146 | epot = -15.2250617906734 | etot = -14.617514034901 +148000 ekin = 0.181907755044263 | erot = 0.464930715993231 | epot = -15.2643525060114 | etot = -14.617514034974 +149000 ekin = 0.195940689918476 | erot = 0.490282644231627 | epot = -15.303737369197 | etot = -14.6175140350469 +150000 ekin = 0.209558115498224 | erot = 0.514991307803342 | epot = -15.3420634584183 | etot = -14.6175140351167 +151000 ekin = 0.222242375358764 | erot = 0.538472447670959 | epot = -15.37822885821 | etot = -14.6175140351803 +152000 ekin = 0.233545181100908 | erot = 0.560170967505261 | epot = -15.4112301838413 | etot = -14.6175140352351 +153000 ekin = 0.243113638171877 | erot = 0.579575715964384 | epot = -15.4402033894153 | etot = -14.6175140352791 +154000 ekin = 0.250708030719506 | erot = 0.596234520730852 | epot = -15.4644565867613 | etot = -14.617514035311 +155000 ekin = 0.256210874594867 | erot = 0.60976818504912 | epot = -15.4834930949737 | etot = -14.6175140353297 +156000 ekin = 0.259627463842678 | erot = 0.619882772314523 | epot = -15.4970242714926 | etot = -14.6175140353354 +157000 ekin = 0.261078756733762 | erot = 0.626379517381851 | epot = -15.5049723094439 | etot = -14.6175140353283 +158000 ekin = 0.260787877594799 | erot = 0.629161788909728 | epot = -15.5074637018138 | etot = -14.6175140353093 +159000 ekin = 0.259061752299363 | erot = 0.628238692725143 | epot = -15.5048144803044 | etot = -14.6175140352799 +160000 ekin = 0.256269476947947 | erot = 0.623725097357694 | epot = -15.4975086095473 | etot = -14.6175140352416 +161000 ekin = 0.252818974262676 | erot = 0.615838055764808 | epot = -15.486171065224 | etot = -14.6175140351965 +162000 ekin = 0.249133354780831 | erot = 0.604889772113657 | epot = -15.471537162041 | etot = -14.6175140351465 +163000 ekin = 0.245628201594069 | erot = 0.591277407065719 | epot = -15.4544196437535 | etot = -14.6175140350937 +164000 ekin = 0.242690765770497 | erot = 0.575470125399849 | epot = -15.4356749262106 | etot = -14.6175140350402 +165000 ekin = 0.240661818237638 | erot = 0.557993868663582 | epot = -15.4161697218892 | etot = -14.617514034988 +166000 ekin = 0.239820672159809 | erot = 0.53941438884916 | epot = -15.3967490959478 | etot = -14.6175140349388 +167000 ekin = 0.240373682616981 | erot = 0.520319112884548 | epot = -15.3782068303959 | etot = -14.6175140348944 +168000 ekin = 0.24244635767337 | erot = 0.501298426047094 | epot = -15.3612588185766 | etot = -14.6175140348562 +169000 ekin = 0.246079081489486 | erot = 0.482926967022081 | epot = -15.3465200833369 | etot = -14.6175140348253 +170000 ekin = 0.251226355670601 | erot = 0.465745518941346 | epot = -15.3344859094148 | etot = -14.6175140348028 +171000 ekin = 0.257759407502439 | erot = 0.450244072412675 | epot = -15.3255175147044 | etot = -14.6175140347893 +172000 ekin = 0.265471962314995 | erot = 0.43684655757276 | epot = -15.3198325546728 | etot = -14.617514034785 +173000 ekin = 0.274088992052566 | erot = 0.425897760802307 | epot = -15.317500787645 | etot = -14.6175140347901 +174000 ekin = 0.283278228107989 | erot = 0.417652965987653 | epot = -15.3184452288998 | etot = -14.6175140348041 +175000 ekin = 0.292664164217049 | erot = 0.41227065206718 | epot = -15.3224488511106 | etot = -14.6175140348264 +176000 ekin = 0.301844276743974 | erot = 0.409808663993543 | epot = -15.3291669755933 | etot = -14.6175140348558 +177000 ekin = 0.310407103277722 | erot = 0.410224178773613 | epot = -15.338145316942 | etot = -14.6175140348907 +178000 ekin = 0.317951707448459 | erot = 0.413377690533319 | epot = -15.3488434329112 | etot = -14.6175140349295 +179000 ekin = 0.324107901131331 | erot = 0.419041092199345 | epot = -15.3606630283007 | etot = -14.61751403497 +180000 ekin = 0.328556397748226 | erot = 0.426909726007329 | epot = -15.3729801587658 | etot = -14.6175140350103 +181000 ekin = 0.331047834153872 | erot = 0.436618006902467 | epot = -15.3851798761041 | etot = -14.6175140350478 +182000 ekin = 0.331419420114469 | erot = 0.447757936314679 | epot = -15.3966913915095 | etot = -14.6175140350803 +183000 ekin = 0.32960779233749 | erot = 0.459899520065503 | epot = -15.4070213475091 | etot = -14.6175140351061 +184000 ekin = 0.325656516855028 | erot = 0.472611792133139 | epot = -15.4157823441118 | etot = -14.6175140351236 +185000 ekin = 0.319716934487211 | erot = 0.485483030927449 | epot = -15.4227140005469 | etot = -14.6175140351322 +186000 ekin = 0.312041347782212 | erot = 0.498138700398001 | epot = -15.4276940833121 | etot = -14.6175140351319 +187000 ekin = 0.302968200961153 | erot = 0.510255791848845 | epot = -15.4307380279334 | etot = -14.6175140351234 +188000 ekin = 0.292899787356355 | erot = 0.5215725520513 | epot = -15.4319863745157 | etot = -14.6175140351081 +189000 ekin = 0.282274048055605 | erot = 0.531893031493143 | epot = -15.4316811146372 | etot = -14.6175140350884 +190000 ekin = 0.271533034588949 | erot = 0.541086413296656 | epot = -15.4301334829521 | etot = -14.6175140350665 +191000 ekin = 0.261091384545176 | erot = 0.549081610185661 | epot = -15.4276870297757 | etot = -14.6175140350448 +192000 ekin = 0.251308489707993 | erot = 0.555858063434326 | epot = -15.4246805881679 | etot = -14.6175140350256 +193000 ekin = 0.242467771119499 | erot = 0.561433978654792 | epot = -15.4214157847846 | etot = -14.6175140350103 +194000 ekin = 0.234765581624083 | erot = 0.565853352187983 | epot = -15.4181329688119 | etot = -14.6175140349998 +195000 ekin = 0.228310848060933 | erot = 0.569173077812972 | epot = -15.414997960868 | etot = -14.6175140349941 +196000 ekin = 0.223134890549791 | erot = 0.571451208607789 | epot = -15.4121001341501 | etot = -14.6175140349925 +197000 ekin = 0.219209242155479 | erot = 0.572737138234515 | epot = -15.4094604153842 | etot = -14.6175140349942 +198000 ekin = 0.216468062808567 | erot = 0.573064123809139 | epot = -15.4070462216157 | etot = -14.6175140349979 +199000 ekin = 0.214831137522102 | erot = 0.572444258405115 | epot = -15.4047894309295 | etot = -14.6175140350023 +200000 ekin = 0.214223573901692 | erot = 0.570865760664587 | epot = -15.402603369573 | etot = -14.6175140350067 +201000 ekin = 0.214589119166338 | erot = 0.568292309388425 | epot = -15.4003954635655 | etot = -14.6175140350107 +202000 ekin = 0.215895325601886 | erot = 0.564664121435212 | epot = -15.3980734820515 | etot = -14.6175140350144 +203000 ekin = 0.218130347569574 | erot = 0.559900543320399 | epot = -15.3955449259083 | etot = -14.6175140350184 +204000 ekin = 0.221292667473328 | erot = 0.553904074219812 | epot = -15.3927107767163 | etot = -14.6175140350232 +205000 ekin = 0.225376258610291 | erot = 0.546565915590092 | epot = -15.3894562092301 | etot = -14.6175140350297 +206000 ekin = 0.230354397528691 | erot = 0.537773288685112 | epot = -15.3856417212522 | etot = -14.6175140350384 +207000 ekin = 0.236165428414371 | erot = 0.527418806931585 | epot = -15.3810982703949 | etot = -14.617514035049 +208000 ekin = 0.242703261860097 | erot = 0.515412077176746 | epot = -15.3756293740978 | etot = -14.617514035061 +209000 ekin = 0.249814382549771 | erot = 0.501693407692903 | epot = -15.3690218253159 | etot = -14.6175140350732 +210000 ekin = 0.257301864855487 | erot = 0.486249049966596 | epot = -15.3610649499059 | etot = -14.6175140350838 +211000 ekin = 0.264935635394204 | erot = 0.469126912721243 | epot = -15.3515765832063 | etot = -14.6175140350909 +212000 ekin = 0.272467183646431 | erot = 0.450451153648371 | epot = -15.3404323723875 | etot = -14.6175140350927 +213000 ekin = 0.279646306736912 | erot = 0.430433702677772 | epot = -15.3275940445023 | etot = -14.6175140350876 +214000 ekin = 0.286237611276899 | erot = 0.409381288017331 | epot = -15.3131329343688 | etot = -14.6175140350746 +215000 ekin = 0.29203464387293 | erot = 0.387696263733711 | epot = -15.29724494266 | etot = -14.6175140350534 +216000 ekin = 0.296870258153004 | erot = 0.365870567410591 | epot = -15.2802548605881 | etot = -14.6175140350245 +217000 ekin = 0.300622666325324 | erot = 0.344472695101547 | epot = -15.2626093964159 | etot = -14.617514034989 +218000 ekin = 0.303217269541564 | erot = 0.324128407396835 | epot = -15.244859711887 | etot = -14.6175140349486 +219000 ekin = 0.30462484391226 | erot = 0.305496496150474 | epot = -15.2276353749682 | etot = -14.6175140349055 +220000 ekin = 0.304856982074418 | erot = 0.289241221674229 | epot = -15.2116122386105 | etot = -14.6175140348619 +221000 ekin = 0.303959749544728 | erot = 0.276003133760616 | epot = -15.1974769181253 | etot = -14.61751403482 +222000 ekin = 0.302006434071345 | erot = 0.266369862263779 | epot = -15.1858903311172 | etot = -14.6175140347821 +223000 ekin = 0.299090105491099 | erot = 0.260848208952979 | epot = -15.1774523491944 | etot = -14.6175140347503 +224000 ekin = 0.295316503745815 | erot = 0.259838588555865 | epot = -15.172669127028 | etot = -14.6175140347263 +225000 ekin = 0.29079760031813 | erot = 0.263612591734547 | epot = -15.1719242267643 | etot = -14.6175140347116 +226000 ekin = 0.28564610323333 | erot = 0.272294318079248 | epot = -15.1754544560199 | etot = -14.6175140347074 +227000 ekin = 0.279971018689722 | erot = 0.285846075010758 | epot = -15.1833311284149 | etot = -14.6175140347144 +228000 ekin = 0.27387437472819 | erot = 0.304059069119049 | epot = -15.1954474785804 | etot = -14.6175140347332 +229000 ekin = 0.2674491741605 | erot = 0.326549807965654 | epot = -15.2115130168897 | etot = -14.6175140347636 +230000 ekin = 0.260778614119455 | erot = 0.352763004039831 | epot = -15.2310556529641 | etot = -14.6175140348048 +231000 ekin = 0.253936564977397 | erot = 0.381981763344761 | epot = -15.2534323631777 | etot = -14.6175140348555 +232000 ekin = 0.246989230842658 | erot = 0.413345683736738 | epot = -15.2778489494936 | etot = -14.6175140349142 +233000 ekin = 0.239997814735998 | erot = 0.445877135783837 | epot = -15.3033889854983 | etot = -14.6175140349784 +234000 ekin = 0.233021891669953 | erot = 0.478515439398998 | epot = -15.3290513661143 | etot = -14.6175140350454 +235000 ekin = 0.226123071286445 | erot = 0.510157919201484 | epot = -15.3537950255997 | etot = -14.6175140351118 +236000 ekin = 0.21936843695277 | erot = 0.539706010633891 | epot = -15.3765884827611 | etot = -14.6175140351745 +237000 ekin = 0.212833212708602 | erot = 0.566113832023262 | epot = -15.3964610799619 | etot = -14.61751403523 +238000 ekin = 0.206602165162865 | erot = 0.588436180449287 | epot = -15.4125523808878 | etot = -14.6175140352757 +239000 ekin = 0.200769360307748 | erot = 0.605872583258365 | epot = -15.4241559788754 | etot = -14.6175140353093 +240000 ekin = 0.195436190928625 | erot = 0.61780345837781 | epot = -15.4307536846357 | etot = -14.6175140353293 +241000 ekin = 0.190707920284743 | erot = 0.623817360380854 | epot = -15.4320393160006 | etot = -14.617514035335 +242000 ekin = 0.186689132524135 | erot = 0.623726737659666 | epot = -15.4279299055104 | etot = -14.6175140353266 +243000 ekin = 0.183478880874969 | erot = 0.617571857376273 | epot = -15.4185647735561 | etot = -14.6175140353049 +244000 ekin = 0.181166166760206 | erot = 0.605612923712308 | epot = -15.4042931257437 | etot = -14.6175140352712 +245000 ekin = 0.179826690516145 | erot = 0.588311983397642 | epot = -15.3856527091413 | etot = -14.6175140352275 +246000 ekin = 0.179521473345086 | erot = 0.566306329739288 | epot = -15.3633418382601 | etot = -14.6175140351758 +247000 ekin = 0.180297726609514 | erot = 0.540375528723551 | epot = -15.3381872904514 | etot = -14.6175140351183 +248000 ekin = 0.182192022181392 | erot = 0.511404282991666 | epot = -15.3111103402302 | etot = -14.6175140350572 +249000 ekin = 0.185235475059313 | erot = 0.480343275337858 | epot = -15.2830927853916 | etot = -14.6175140349945 +250000 ekin = 0.189460324578832 | erot = 0.448169956262064 | epot = -15.255144315773 | etot = -14.6175140349321 +251000 ekin = 0.19490702001237 | erot = 0.415851007132868 | epot = -15.228272062017 | etot = -14.6175140348717 +252000 ekin = 0.201630699423836 | erot = 0.384307951122289 | epot = -15.2034526853611 | etot = -14.617514034815 +253000 ekin = 0.209705815256177 | erot = 0.354387113740113 | epot = -15.1816069637594 | etot = -14.6175140347631 +254000 ekin = 0.219227629547432 | erot = 0.326834860919775 | epot = -15.1635765251848 | etot = -14.6175140347176 +255000 ekin = 0.230309407957432 | erot = 0.302278768995733 | epot = -15.1501022116327 | etot = -14.6175140346795 +256000 ekin = 0.243074422922267 | erot = 0.281215109558701 | epot = -15.141803567131 | etot = -14.61751403465 +257000 ekin = 0.257642364630153 | erot = 0.264002762946067 | epot = -15.1391591622066 | etot = -14.6175140346304 +258000 ekin = 0.274110461104108 | erot = 0.250863404057697 | epot = -15.1424878997833 | etot = -14.6175140346215 +259000 ekin = 0.292530483429775 | erot = 0.241887528333024 | epot = -15.1519320463872 | etot = -14.6175140346244 +260000 ekin = 0.312883750215128 | erot = 0.237045600991386 | epot = -15.1674433858462 | etot = -14.6175140346397 +261000 ekin = 0.335057071666333 | erot = 0.236203324625284 | epot = -15.1887744309592 | etot = -14.6175140346676 +262000 ekin = 0.358823075933473 | erot = 0.239139750884213 | epot = -15.2154768615253 | etot = -14.6175140347076 +263000 ekin = 0.383828346058996 | erot = 0.245566753569572 | epot = -15.2469091343872 | etot = -14.6175140347587 +264000 ekin = 0.409592161639947 | erot = 0.255148290958814 | epot = -15.2822544874178 | etot = -14.6175140348191 +265000 ekin = 0.435517425640964 | erot = 0.267517972446782 | epot = -15.3205494329741 | etot = -14.6175140348864 +266000 ekin = 0.460913759434661 | erot = 0.282293742227942 | epot = -15.3607215366204 | etot = -14.6175140349578 +267000 ekin = 0.485031075313793 | erot = 0.299088986461059 | epot = -15.4016340968052 | etot = -14.6175140350303 +268000 ekin = 0.50710051747368 | erot = 0.317519986656956 | epot = -15.4421345392314 | etot = -14.6175140351007 +269000 ekin = 0.526378761163555 | erot = 0.33721025800327 | epot = -15.4811030543329 | etot = -14.6175140351661 +270000 ekin = 0.542191399557166 | erot = 0.357792786170323 | epot = -15.5174982209515 | etot = -14.617514035224 +271000 ekin = 0.553971501275297 | erot = 0.378911394713051 | epot = -15.5503969312606 | etot = -14.6175140352722 +272000 ekin = 0.561290243476884 | erot = 0.400222387433604 | epot = -15.5790266662199 | etot = -14.6175140353094 +273000 ekin = 0.563877614617889 | erot = 0.421397250043755 | epot = -15.6027888999963 | etot = -14.6175140353346 +274000 ekin = 0.561632338447609 | erot = 0.442126671655328 | epot = -15.6212730454506 | etot = -14.6175140353477 +275000 ekin = 0.554621238224436 | erot = 0.462125606775396 | epot = -15.6342608803486 | etot = -14.6175140353487 +276000 ekin = 0.543069132887187 | erot = 0.481138682331962 | epot = -15.6417218505579 | etot = -14.6175140353387 +277000 ekin = 0.527340979965694 | erot = 0.498945052082853 | epot = -15.6438000673675 | etot = -14.6175140353189 +278000 ekin = 0.507918337217276 | erot = 0.515361832413196 | epot = -15.6407942049214 | etot = -14.617514035291 +279000 ekin = 0.485372319601914 | erot = 0.530245473601771 | epot = -15.6331318284601 | etot = -14.6175140352564 +280000 ekin = 0.46033511650651 | erot = 0.543490744711146 | epot = -15.6213398964351 | etot = -14.6175140352175 +281000 ekin = 0.433471859960453 | erot = 0.555027349456868 | epot = -15.6060132445935 | etot = -14.6175140351761 +282000 ekin = 0.405454262480505 | erot = 0.564814480007104 | epot = -15.5877827776223 | etot = -14.6175140351347 +283000 ekin = 0.376937038993415 | erot = 0.572833827993335 | epot = -15.5672849020813 | etot = -14.6175140350945 +284000 ekin = 0.348537747962441 | erot = 0.579081711931139 | epot = -15.5451334949501 | etot = -14.6175140350565 +285000 ekin = 0.320820372083179 | erot = 0.583561068647143 | epot = -15.5218954757531 | etot = -14.6175140350227 +286000 ekin = 0.294282726921465 | erot = 0.586274110946605 | epot = -15.4980708728619 | etot = -14.6175140349939 +287000 ekin = 0.269347634013372 | erot = 0.587216475910704 | epot = -15.4740781448946 | etot = -14.6175140349706 +288000 ekin = 0.246357704467567 | erot = 0.586373659773396 | epot = -15.4502453991941 | etot = -14.6175140349531 +289000 ekin = 0.225573522145737 | erot = 0.583720426232575 | epot = -15.4268079833199 | etot = -14.6175140349416 +290000 ekin = 0.207174962818498 | erot = 0.579223657449698 | epot = -15.4039126552032 | etot = -14.617514034935 +291000 ekin = 0.191265313940317 | erot = 0.57284878086397 | epot = -15.3816281297368 | etot = -14.6175140349325 +292000 ekin = 0.177877757396561 | erot = 0.564569470033103 | epot = -15.3599612623625 | etot = -14.6175140349328 +293000 ekin = 0.166983649288562 | erot = 0.55437983768204 | epot = -15.3388775219052 | etot = -14.6175140349346 +294000 ekin = 0.158501898150816 | erot = 0.542307895558416 | epot = -15.3183238286456 | etot = -14.6175140349363 +295000 ekin = 0.152308641379775 | erot = 0.528428741575564 | epot = -15.2982514178919 | etot = -14.6175140349366 +296000 ekin = 0.14824639013426 | erot = 0.512875830575376 | epot = -15.2786362556441 | etot = -14.6175140349344 +297000 ekin = 0.146131889948848 | erot = 0.49584883363365 | epot = -15.2594947585117 | etot = -14.6175140349292 +298000 ekin = 0.145762142540934 | erot = 0.47761697934363 | epot = -15.2408931568053 | etot = -14.6175140349207 +299000 ekin = 0.146918339842692 | erot = 0.458517327974144 | epot = -15.2229497027261 | etot = -14.6175140349093 +300000 ekin = 0.149367830718069 | erot = 0.438948042711649 | epot = -15.2058299083254 | etot = -14.6175140348957 +301000 ekin = 0.152864610234033 | erot = 0.419357266833102 | epot = -15.1897359119478 | etot = -14.6175140348807 +302000 ekin = 0.157149122640169 | erot = 0.400228590597444 | epot = -15.1748917481033 | etot = -14.6175140348656 +303000 ekin = 0.161948347719032 | erot = 0.382064246006851 | epot = -15.1615266285773 | etot = -14.6175140348514 +304000 ekin = 0.166977167327436 | erot = 0.365367110078575 | epot = -15.1498583122451 | etot = -14.6175140348391 +305000 ekin = 0.171941885875871 | erot = 0.350622387001196 | epot = -15.1400783077067 | etot = -14.6175140348296 +306000 ekin = 0.176546522696863 | erot = 0.338279561363742 | epot = -15.1323401188838 | etot = -14.6175140348232 +307000 ekin = 0.180502080572192 | erot = 0.32873493509135 | epot = -15.126751050484 | etot = -14.6175140348205 +308000 ekin = 0.183539117579248 | erot = 0.322315068517915 | epot = -15.1233682209185 | etot = -14.6175140348213 +309000 ekin = 0.18542258916881 | erot = 0.31926113518031 | epot = -15.1221977591748 | etot = -14.6175140348257 +310000 ekin = 0.185968382525478 | erot = 0.319714556777655 | epot = -15.1231969741364 | etot = -14.6175140348332 +311000 ekin = 0.185060444471749 | erot = 0.323704474532897 | epot = -15.1262789538482 | etot = -14.6175140348435 +312000 ekin = 0.182667055699898 | erot = 0.331137883754702 | epot = -15.1313189743107 | etot = -14.6175140348561 +313000 ekin = 0.178854671448117 | erot = 0.341793554574368 | epot = -15.1381622608928 | etot = -14.6175140348703 +314000 ekin = 0.173797674113305 | erot = 0.355321045101964 | epot = -15.1466327541009 | etot = -14.6175140348857 +315000 ekin = 0.167782440685989 | erot = 0.371246117950244 | epot = -15.1565425935376 | etot = -14.6175140349013 +316000 ekin = 0.161204347699333 | erot = 0.388983636698412 | epot = -15.1677020193144 | etot = -14.6175140349166 +317000 ekin = 0.154556738722997 | erot = 0.407858516721222 | epot = -15.179929290375 | etot = -14.6175140349308 +318000 ekin = 0.148411457828014 | erot = 0.427134549771526 | epot = -15.1930600425429 | etot = -14.6175140349434 +319000 ekin = 0.143391260343274 | erot = 0.446049980956587 | epot = -15.2069552762535 | etot = -14.6175140349536 +320000 ekin = 0.140135163879389 | erot = 0.463857713006731 | epot = -15.2215069118477 | etot = -14.6175140349616 +321000 ekin = 0.13925849683082 | erot = 0.47986711734359 | epot = -15.2366396491416 | etot = -14.6175140349672 +322000 ekin = 0.141309963686786 | erot = 0.493483840953745 | epot = -15.2523078396115 | etot = -14.617514034971 +323000 ekin = 0.146728465402049 | erot = 0.504243890594766 | epot = -15.2684863909708 | etot = -14.617514034974 +324000 ekin = 0.155802740978474 | erot = 0.511838753068047 | epot = -15.2851555290241 | etot = -14.6175140349776 +325000 ekin = 0.168637192339758 | erot = 0.516129344219392 | epot = -15.3022805715425 | etot = -14.6175140349833 +326000 ekin = 0.185127492740937 | erot = 0.517147991936341 | epot = -15.3197895196698 | etot = -14.6175140349925 +327000 ekin = 0.204949583925474 | erot = 0.515089155111526 | epot = -15.3375527740431 | etot = -14.6175140350061 +328000 ekin = 0.227565145376632 | erot = 0.510290835144293 | epot = -15.3553700155453 | etot = -14.6175140350243 +329000 ekin = 0.252245305622037 | erot = 0.503209396460715 | epot = -15.372968737129 | etot = -14.6175140350463 +330000 ekin = 0.278112223739082 | erot = 0.494390678506977 | epot = -15.3900169373163 | etot = -14.6175140350702 +331000 ekin = 0.304195517645115 | erot = 0.484439927614521 | epot = -15.4061494803532 | etot = -14.6175140350935 +332000 ekin = 0.329497983392802 | erot = 0.473992405219011 | epot = -15.4210044237255 | etot = -14.6175140351136 +333000 ekin = 0.353063353198636 | erot = 0.463685785195801 | epot = -15.4342631735224 | etot = -14.617514035128 +334000 ekin = 0.374038491016654 | erot = 0.454134842083192 | epot = -15.4456873682344 | etot = -14.6175140351345 +335000 ekin = 0.391723520500355 | erot = 0.445908562625392 | epot = -15.4551461182584 | etot = -14.6175140351326 +336000 ekin = 0.405605581598612 | erot = 0.439509690040415 | epot = -15.4626293067615 | etot = -14.6175140351225 +337000 ekin = 0.415374601838216 | erot = 0.435356764652285 | epot = -15.4682454015957 | etot = -14.6175140351052 +338000 ekin = 0.42092199701013 | erot = 0.433768862195237 | epot = -15.4722048942883 | etot = -14.6175140350829 +339000 ekin = 0.422325110447523 | erot = 0.434953376211998 | epot = -15.4747925217174 | etot = -14.6175140350579 +340000 ekin = 0.419821259880453 | erot = 0.438997304560007 | epot = -15.4763325994732 | etot = -14.6175140350327 +341000 ekin = 0.413775534581149 | erot = 0.445862573585633 | epot = -15.4771521431765 | etot = -14.6175140350097 +342000 ekin = 0.404646174020848 | erot = 0.455385967573857 | epot = -15.4775461765857 | etot = -14.617514034991 +343000 ekin = 0.39295070583281 | erot = 0.467284215126884 | epot = -15.4777489559374 | etot = -14.6175140349777 +344000 ekin = 0.379235231728883 | erot = 0.481164689425934 | epot = -15.4779139561254 | etot = -14.6175140349706 +345000 ekin = 0.364048459933153 | erot = 0.496541967294177 | epot = -15.4781044621969 | etot = -14.6175140349695 +346000 ekin = 0.347921358320316 | erot = 0.512860132815006 | epot = -15.478295526109 | etot = -14.6175140349737 +347000 ekin = 0.331352665808126 | erot = 0.529520204053122 | epot = -15.4783869048429 | etot = -14.6175140349817 +348000 ekin = 0.314799955036566 | erot = 0.545911447469168 | epot = -15.4782254374972 | etot = -14.6175140349915 +349000 ekin = 0.298675493175281 | erot = 0.561444708834092 | epot = -15.4776342370104 | etot = -14.6175140350011 +350000 ekin = 0.283345815520869 | erot = 0.575585348315993 | epot = -15.4764451988451 | etot = -14.6175140350083 +351000 ekin = 0.269133730327523 | erot = 0.587883045339117 | epot = -15.474530810678 | etot = -14.6175140350114 +352000 ekin = 0.256321431305203 | erot = 0.597995738138039 | epot = -15.4718312044524 | etot = -14.6175140350092 +353000 ekin = 0.24515350965437 | erot = 0.605705335206206 | epot = -15.4683728798616 | etot = -14.617514035001 +354000 ekin = 0.235838910986168 | erot = 0.610923562934476 | epot = -15.4642765089078 | etot = -14.6175140349872 +355000 ekin = 0.228551231300269 | erot = 0.613687305425456 | epot = -15.4597525716945 | etot = -14.6175140349688 +356000 ekin = 0.223427131306842 | erot = 0.61414390282459 | epot = -15.4550850690789 | etot = -14.6175140349475 +357000 ekin = 0.220563006917694 | erot = 0.612527933401747 | epot = -15.4506049752447 | etot = -14.6175140349253 +358000 ekin = 0.22001033319751 | erot = 0.60913185554411 | epot = -15.4466562236463 | etot = -14.6175140349046 +359000 ekin = 0.221770268739896 | erot = 0.604273418957587 | epot = -15.4435577225855 | etot = -14.617514034888 +360000 ekin = 0.225788163653238 | erot = 0.598262925571301 | epot = -15.4415651241022 | etot = -14.6175140348777 +361000 ekin = 0.231948578437327 | erot = 0.591373251984918 | epot = -15.4408358652977 | etot = -14.6175140348754 +362000 ekin = 0.240071331017989 | erot = 0.583815109039703 | epot = -15.4414004749403 | etot = -14.6175140348826 +363000 ekin = 0.249908988057725 | erot = 0.5757194066129 | epot = -15.4431424295705 | etot = -14.6175140348999 +364000 ekin = 0.261146140581906 | erot = 0.567127906486804 | epot = -15.445788081996 | etot = -14.6175140349273 +365000 ekin = 0.273400773645715 | erot = 0.55799265360587 | epot = -15.4489074622158 | etot = -14.6175140349642 +366000 ekin = 0.286228056503678 | erot = 0.548184015759183 | epot = -15.4519261072721 | etot = -14.6175140350092 +367000 ekin = 0.299126926925909 | erot = 0.537506547612528 | epot = -15.454147509599 | etot = -14.6175140350606 +368000 ekin = 0.311549892638302 | erot = 0.525721330953642 | epot = -15.4547852587076 | etot = -14.6175140351156 +369000 ekin = 0.32291649334207 | erot = 0.512572942756027 | epot = -15.4530034712696 | etot = -14.6175140351715 +370000 ekin = 0.332630833323927 | erot = 0.497818805483382 | epot = -15.4479636740324 | etot = -14.6175140352251 +371000 ekin = 0.340103492446064 | erot = 0.481258447418256 | epot = -15.4388759751374 | etot = -14.617514035273 +372000 ekin = 0.344777943663672 | erot = 0.462760223985855 | epot = -15.4250522029614 | etot = -14.6175140353119 +373000 ekin = 0.346161332161602 | erot = 0.442283380419715 | epot = -15.4059587479198 | etot = -14.6175140353385 +374000 ekin = 0.343859062980226 | erot = 0.419893962768359 | epot = -15.3812670610984 | etot = -14.6175140353498 +375000 ekin = 0.337612023151089 | erot = 0.395773904237503 | epot = -15.3508999627316 | etot = -14.617514035343 +376000 ekin = 0.327334336193297 | erot = 0.370223433837585 | epot = -15.3150718053467 | etot = -14.6175140353159 +377000 ekin = 0.31314826371265 | erot = 0.343657545338067 | epot = -15.2743198443178 | etot = -14.6175140352671 +378000 ekin = 0.295411338277465 | erot = 0.316597454538877 | epot = -15.2295228280127 | etot = -14.6175140351964 +379000 ekin = 0.274729408510311 | erot = 0.289657740940239 | epot = -15.1819011845556 | etot = -14.6175140351051 +380000 ekin = 0.251948675267255 | erot = 0.263529414055484 | epot = -15.1329921243191 | etot = -14.6175140349963 +381000 ekin = 0.228120837035106 | erot = 0.238958749468258 | epot = -15.0845936213795 | etot = -14.6175140348762 +382000 ekin = 0.204438854506711 | erot = 0.21672127051921 | epot = -15.0386741597778 | etot = -14.6175140347519 +383000 ekin = 0.182146263755408 | erot = 0.197591880984099 | epot = -14.9972521793719 | etot = -14.6175140346324 +384000 ekin = 0.162429780679591 | erot = 0.182311896923862 | epot = -14.9622557121303 | etot = -14.6175140345269 +385000 ekin = 0.14631062212392 | erot = 0.171555128910903 | epot = -14.9353797854787 | etot = -14.6175140344438 +386000 ekin = 0.134552389652504 | erot = 0.165895597224072 | epot = -14.9179620212652 | etot = -14.6175140343886 +387000 ekin = 0.127600986328474 | erot = 0.165779213533691 | epot = -14.9108942342261 | etot = -14.6175140343639 +388000 ekin = 0.125565151523057 | erot = 0.171500950984465 | epot = -14.9145801368767 | etot = -14.6175140343691 +389000 ekin = 0.128237001096924 | erot = 0.183188026636153 | epot = -14.9289390621345 | etot = -14.6175140344014 +390000 ekin = 0.135143637923019 | erot = 0.200788930663243 | epot = -14.953446603043 | etot = -14.6175140344567 +391000 ekin = 0.145616156499687 | erot = 0.224068074688667 | epot = -14.9871982657189 | etot = -14.6175140345306 +392000 ekin = 0.158862235246419 | erot = 0.252606362172197 | epot = -15.028982632037 | etot = -14.6175140346184 +393000 ekin = 0.174032087603182 | erot = 0.285808726840173 | epot = -15.0773548491589 | etot = -14.6175140347155 +394000 ekin = 0.190272707003279 | erot = 0.32292010751355 | epot = -15.130706849335 | etot = -14.6175140348181 +395000 ekin = 0.206769905101682 | erot = 0.363051013228993 | epot = -15.1873349532528 | etot = -14.6175140349222 +396000 ekin = 0.222780272469837 | erot = 0.405212687948367 | epot = -15.2455069954416 | etot = -14.6175140350234 +397000 ekin = 0.237655698718666 | erot = 0.448360183483368 | epot = -15.3035299173201 | etot = -14.6175140351181 +398000 ekin = 0.250862154069819 | erot = 0.491439914330298 | epot = -15.3598161036023 | etot = -14.6175140352022 +399000 ekin = 0.261993055953367 | erot = 0.533437059171161 | epot = -15.4129441503973 | etot = -14.6175140352727 +400000 ekin = 0.27077655050685 | erot = 0.573417887950022 | epot = -15.4617084737844 | etot = -14.6175140353276 +401000 ekin = 0.277075831015552 | erot = 0.610562842824378 | epot = -15.505152709206 | etot = -14.6175140353661 +402000 ekin = 0.280882158891387 | erot = 0.644187798759806 | epot = -15.5425839930396 | etot = -14.6175140353885 +403000 ekin = 0.282301228578668 | erot = 0.673752968642337 | epot = -15.5735682326172 | etot = -14.6175140353962 +404000 ekin = 0.281534519811851 | erot = 0.698860907482421 | epot = -15.5979094626856 | etot = -14.6175140353913 +405000 ekin = 0.278857975736577 | erot = 0.719246574878491 | epot = -15.6156185859914 | etot = -14.6175140353763 +406000 ekin = 0.27460055575904 | erot = 0.734763157396981 | epot = -15.6268777485092 | etot = -14.6175140353531 +407000 ekin = 0.269124923358191 | erot = 0.745367259285135 | epot = -15.632006217967 | etot = -14.6175140353237 +408000 ekin = 0.262811853165513 | erot = 0.75110627666519 | epot = -15.6314321651198 | etot = -14.6175140352891 +409000 ekin = 0.256049112192014 | erot = 0.752109968276038 | epot = -15.6256731157183 | etot = -14.6175140352503 +410000 ekin = 0.249224269809724 | erot = 0.748584332259421 | epot = -15.6153226372766 | etot = -14.6175140352074 +411000 ekin = 0.242720888553515 | erot = 0.74080910391814 | epot = -15.6010440276324 | etot = -14.6175140351607 +412000 ekin = 0.236916379506249 | erot = 0.729136085380527 | epot = -15.5835664999973 | etot = -14.6175140351105 +413000 ekin = 0.232179735243875 | erot = 0.713985498456682 | epot = -15.5636792687578 | etot = -14.6175140350572 +414000 ekin = 0.228867632642529 | erot = 0.695838652585608 | epot = -15.5422203202303 | etot = -14.6175140350022 +415000 ekin = 0.227317772308198 | erot = 0.675225695396014 | epot = -15.5200575026511 | etot = -14.6175140349469 +416000 ekin = 0.227838940778005 | erot = 0.65270826110506 | epot = -15.4980612367768 | etot = -14.6175140348937 +417000 ekin = 0.23069797086734 | erot = 0.628857925336074 | epot = -15.4770699310485 | etot = -14.6175140348451 +418000 ekin = 0.236104416121177 | erot = 0.604232291329939 | epot = -15.4578507422545 | etot = -14.6175140348034 +419000 ekin = 0.244194252200936 | erot = 0.579351108945467 | epot = -15.4410593959176 | etot = -14.6175140347712 +420000 ekin = 0.255014214169025 | erot = 0.554674986841681 | epot = -15.427203235761 | etot = -14.6175140347503 +421000 ekin = 0.268508458340867 | erot = 0.530589008737006 | epot = -15.4166115018197 | etot = -14.6175140347419 +422000 ekin = 0.284509119561056 | erot = 0.507392982381358 | epot = -15.4094161366888 | etot = -14.6175140347464 +423000 ekin = 0.302732060427453 | erot = 0.485299248119848 | epot = -15.4055453433108 | etot = -14.6175140347635 +424000 ekin = 0.322778728051846 | erot = 0.464438075671392 | epot = -15.4047308385151 | etot = -14.6175140347918 +425000 ekin = 0.344144594922978 | erot = 0.444869796713037 | epot = -15.4065284264654 | etot = -14.6175140348294 +426000 ekin = 0.366234204300236 | erot = 0.426602052984558 | epot = -15.4103502921584 | etot = -14.6175140348736 +427000 ekin = 0.388382398339839 | erot = 0.409609962240785 | epot = -15.4155063955021 | etot = -14.6175140349215 +428000 ekin = 0.409880900047347 | erot = 0.393856678092514 | epot = -15.4212516131098 | etot = -14.61751403497 +429000 ekin = 0.430009061106081 | erot = 0.379311788382045 | epot = -15.4268348845042 | etot = -14.617514035016 +430000 ekin = 0.448067283635938 | erot = 0.365965282400769 | epot = -15.4315466010937 | etot = -14.617514035057 +431000 ekin = 0.463411378722709 | erot = 0.353835411175237 | epot = -15.4347608249887 | etot = -14.6175140350907 +432000 ekin = 0.47548594153415 | erot = 0.342969616703567 | epot = -15.4359695933534 | etot = -14.6175140351157 +433000 ekin = 0.483854704019995 | erot = 0.333438714396017 | epot = -15.4348074535468 | etot = -14.6175140351308 +434000 ekin = 0.488225698517989 | erot = 0.325325491781988 | epot = -15.4310652254358 | etot = -14.6175140351358 +435000 ekin = 0.488469615216989 | erot = 0.318709988965469 | epot = -15.4246936393136 | etot = -14.6175140351312 +436000 ekin = 0.48462910079659 | erot = 0.313653867974335 | epot = -15.4157970038886 | etot = -14.6175140351176 +437000 ekin = 0.476917712283315 | erot = 0.310186654190433 | epot = -15.4046184015705 | etot = -14.6175140350967 +438000 ekin = 0.465707830234525 | erot = 0.308296241622533 | epot = -15.3915181069269 | etot = -14.6175140350699 +439000 ekin = 0.451507536799582 | erot = 0.307925153770196 | epot = -15.376946725609 | etot = -14.6175140350392 +440000 ekin = 0.434927659012326 | erot = 0.308973010492473 | epot = -15.3614147045113 | etot = -14.6175140350065 +441000 ekin = 0.416641657348227 | erot = 0.311304747383323 | epot = -15.3454604397054 | etot = -14.6175140349739 +442000 ekin = 0.397341542599983 | erot = 0.3147626187362 | epot = -15.3296181962795 | etot = -14.6175140349433 +443000 ekin = 0.377694362714098 | erot = 0.319179725729427 | epot = -15.3143881233596 | etot = -14.6175140349161 +444000 ekin = 0.358304425135514 | erot = 0.324393298190365 | epot = -15.3002117582193 | etot = -14.6175140348935 +445000 ekin = 0.339684383333994 | erot = 0.330254911560057 | epot = -15.2874533297702 | etot = -14.6175140348761 +446000 ekin = 0.322237701350787 | erot = 0.336636009508874 | epot = -15.276387745724 | etot = -14.6175140348643 +447000 ekin = 0.306253086582787 | erot = 0.343428242758822 | epot = -15.2671953641996 | etot = -14.617514034858 +448000 ekin = 0.291909091343146 | erot = 0.350538602021414 | epot = -15.2599617282214 | etot = -14.6175140348569 +449000 ekin = 0.279285717663623 | erot = 0.35788026308961 | epot = -15.2546800156141 | etot = -14.6175140348608 +450000 ekin = 0.268379332693062 | erot = 0.365360767817965 | epot = -15.2512541353807 | etot = -14.6175140348697 +451000 ekin = 0.259117719162389 | erot = 0.372869677561009 | epot = -15.2495014316067 | etot = -14.6175140348833 +452000 ekin = 0.251373384973236 | erot = 0.380268095671436 | epot = -15.2491555155464 | etot = -14.6175140349017 +453000 ekin = 0.244974824127414 | erot = 0.387382402365197 | epot = -15.249871261417 | etot = -14.6175140349243 +454000 ekin = 0.239716691076083 | erot = 0.39400413186188 | epot = -15.2512348578882 | etot = -14.6175140349502 +455000 ekin = 0.235370413814051 | erot = 0.399897145642462 | epot = -15.2527815944342 | etot = -14.6175140349777 +456000 ekin = 0.231696513790449 | erot = 0.40481218842498 | epot = -15.2540227372201 | etot = -14.6175140350047 +457000 ekin = 0.228459014431981 | erot = 0.40850770951526 | epot = -15.2544807589758 | etot = -14.6175140350286 +458000 ekin = 0.225441196082345 | erot = 0.410774705624049 | epot = -15.2537299367533 | etot = -14.6175140350469 +459000 ekin = 0.222461018940529 | erot = 0.411462514811891 | epot = -15.2514375688097 | etot = -14.6175140350572 +460000 ekin = 0.219384094438522 | erot = 0.410502136529 | epot = -15.2474002660254 | etot = -14.6175140350579 +461000 ekin = 0.216132245240083 | erot = 0.40792384413244 | epot = -15.2415701244207 | etot = -14.6175140350482 +462000 ekin = 0.212686361973293 | erot = 0.403866554423589 | epot = -15.2340669514251 | etot = -14.6175140350283 +463000 ekin = 0.209083218482802 | erot = 0.398577486489706 | epot = -15.2251747399718 | etot = -14.6175140349993 +464000 ekin = 0.205406888263705 | erot = 0.392401883856904 | epot = -15.2153228070839 | etot = -14.6175140349633 +465000 ekin = 0.201776197881055 | erot = 0.385763783461981 | epot = -15.205054016266 | etot = -14.617514034923 +466000 ekin = 0.198330130961163 | erot = 0.379139817336875 | epot = -15.1949839831792 | etot = -14.6175140348812 +467000 ekin = 0.195213224017084 | erot = 0.373028711257248 | epot = -15.1857559701149 | etot = -14.6175140348406 +468000 ekin = 0.192562810062079 | erot = 0.367919448414624 | epot = -15.1779962932805 | etot = -14.6175140348038 +469000 ekin = 0.190499545154634 | erot = 0.364261004085315 | epot = -15.1722745840127 | etot = -14.6175140347728 +470000 ekin = 0.189122086032537 | erot = 0.362436180586744 | epot = -15.1690723013681 | etot = -14.6175140347488 +471000 ekin = 0.188506156938585 | erot = 0.362741456207124 | epot = -15.1687616478783 | etot = -14.6175140347325 +472000 ekin = 0.188707621222025 | erot = 0.365373993438314 | epot = -15.1715956493842 | etot = -14.6175140347239 +473000 ekin = 0.189768618621823 | erot = 0.370426120543997 | epot = -15.1777087738881 | etot = -14.6175140347222 +474000 ekin = 0.191725397341228 | erot = 0.377886798112909 | epot = -15.1871262301805 | etot = -14.6175140347264 +475000 ekin = 0.194616213070748 | erot = 0.387648901412907 | epot = -15.1997791492191 | etot = -14.6175140347355 +476000 ekin = 0.19848763616064 | erot = 0.39952067815615 | epot = -15.2155223490651 | etot = -14.6175140347483 +477000 ekin = 0.203397790429832 | erot = 0.413239540255182 | epot = -15.2341513654491 | etot = -14.6175140347641 +478000 ekin = 0.209415519783212 | erot = 0.428486466927375 | epot = -15.2554160214929 | etot = -14.6175140347823 +479000 ekin = 0.216615156594683 | erot = 0.444899686772466 | epot = -15.2790288781699 | etot = -14.6175140348028 +480000 ekin = 0.225067223157677 | erot = 0.462086880018489 | epot = -15.3046681380017 | etot = -14.6175140348255 +481000 ekin = 0.234826185147703 | erot = 0.479635803739713 | epot = -15.3319760237384 | etot = -14.617514034851 +482000 ekin = 0.245916939355107 | erot = 0.497123799838186 | epot = -15.3605547740726 | etot = -14.6175140348793 +483000 ekin = 0.258322039580648 | erot = 0.514126984881418 | epot = -15.3899630593725 | etot = -14.6175140349104 +484000 ekin = 0.27197166705463 | erot = 0.530229960568927 | epot = -15.4197156625676 | etot = -14.6175140349441 +485000 ekin = 0.286738030809397 | erot = 0.545036619609846 | epot = -15.4492886853987 | etot = -14.6175140349795 +486000 ekin = 0.302435294441744 | erot = 0.55818212519067 | epot = -15.4781314546478 | etot = -14.6175140350154 +487000 ekin = 0.31882536985775 | erot = 0.569345540302742 | epot = -15.5056849452109 | etot = -14.6175140350504 +488000 ekin = 0.33562912085568 | erot = 0.578262027782569 | epot = -15.531405183721 | etot = -14.6175140350828 +489000 ekin = 0.352541803824768 | erot = 0.584733173542191 | epot = -15.5547890124778 | etot = -14.6175140351108 +490000 ekin = 0.369251041132819 | erot = 0.588633902375943 | epot = -15.575398978642 | etot = -14.6175140351332 +491000 ekin = 0.38545533994301 | erot = 0.589914693969638 | epot = -15.5928840690618 | etot = -14.6175140351491 +492000 ekin = 0.400881156477994 | erot = 0.588598334680196 | epot = -15.6069935263164 | etot = -14.6175140351582 +493000 ekin = 0.41529674637658 | erot = 0.584771169136983 | epot = -15.6175819506742 | etot = -14.6175140351607 +494000 ekin = 0.42852150310201 | erot = 0.578569614095072 | epot = -15.6246051523544 | etot = -14.6175140351573 +495000 ekin = 0.440430011857935 | erot = 0.570163426567811 | epot = -15.6281074735753 | etot = -14.6175140351496 +496000 ekin = 0.45095070631601 | erot = 0.559737766476832 | epot = -15.6282025079316 | etot = -14.6175140351387 +497000 ekin = 0.460059581797609 | erot = 0.547476355485017 | epot = -15.6250499724091 | etot = -14.6175140351264 +498000 ekin = 0.467769906491902 | erot = 0.533547985554597 | epot = -15.6188319271606 | etot = -14.6175140351141 +499000 ekin = 0.474119221072851 | erot = 0.51809827733209 | epot = -15.6097315335077 | etot = -14.6175140351027 +500000 ekin = 0.47915510663515 | erot = 0.501247978936972 | epot = -15.5979171206651 | etot = -14.617514035093 +501000 ekin = 0.482921233339145 | erot = 0.48309830408219 | epot = -15.5835335725062 | etot = -14.6175140350848 +502000 ekin = 0.485445093649468 | erot = 0.463742920559152 | epot = -15.5667020492864 | etot = -14.6175140350778 +503000 ekin = 0.486728599210218 | erot = 0.443285305605287 | epot = -15.5475279398865 | etot = -14.617514035071 +504000 ekin = 0.486742408088666 | erot = 0.421859374631512 | epot = -15.5261158177833 | etot = -14.6175140350632 +505000 ekin = 0.485424480828576 | erot = 0.399650657767878 | epot = -15.5025891736495 | etot = -14.617514035053 +506000 ekin = 0.482682973412862 | erot = 0.376914939267073 | epot = -15.4771119477192 | etot = -14.6175140350392 +507000 ekin = 0.478403198155678 | erot = 0.353991273960951 | epot = -15.4499085071374 | etot = -14.6175140350208 +508000 ekin = 0.472458052936543 | erot = 0.331306710133899 | epot = -15.4212787980677 | etot = -14.6175140349973 +509000 ekin = 0.464721062856492 | erot = 0.309370883447797 | epot = -15.3916059812731 | etot = -14.6175140349688 +510000 ekin = 0.455081004105159 | erot = 0.288759823578861 | epot = -15.3613548626198 | etot = -14.6175140349358 +511000 ekin = 0.443456979181393 | erot = 0.270089690707588 | epot = -15.3310607047887 | etot = -14.6175140348997 +512000 ekin = 0.42981284822046 | erot = 0.253982534898902 | epot = -15.3013094179813 | etot = -14.6175140348619 +513000 ekin = 0.414169942619743 | erot = 0.241027258547542 | epot = -15.2727112359918 | etot = -14.6175140348246 +514000 ekin = 0.396617122320061 | erot = 0.231739657368506 | epot = -15.2458708144779 | etot = -14.6175140347893 +515000 ekin = 0.377317407139222 | erot = 0.226525548757325 | epot = -15.2213569906545 | etot = -14.6175140347579 +516000 ekin = 0.356510629533878 | erot = 0.225650587239722 | epot = -15.1996752515054 | etot = -14.6175140347318 +517000 ekin = 0.334511811731657 | erot = 0.2292195098864 | epot = -15.1812453563299 | etot = -14.6175140347119 +518000 ekin = 0.311705249159968 | erot = 0.237166415926506 | epot = -15.1663856997852 | etot = -14.6175140346987 +519000 ekin = 0.288534562405324 | erot = 0.249256456193412 | epot = -15.1553050532911 | etot = -14.6175140346924 +520000 ekin = 0.265489234982117 | erot = 0.265098165450665 | epot = -15.1481014351253 | etot = -14.6175140346926 +521000 ekin = 0.243088358087376 | erot = 0.28416474515935 | epot = -15.1447671379453 | etot = -14.6175140346986 +522000 ekin = 0.221862437060409 | erot = 0.305821970139557 | epot = -15.1451984419098 | etot = -14.6175140347099 +523000 ekin = 0.202334169775844 | erot = 0.329360070796281 | epot = -15.1492082752976 | etot = -14.6175140347255 +524000 ekin = 0.18499909107587 | erot = 0.354026911469942 | epot = -15.1565400372904 | etot = -14.6175140347446 +525000 ekin = 0.170306912739125 | erot = 0.379059948770509 | epot = -15.1668808962761 | etot = -14.6175140347665 +526000 ekin = 0.158644243148338 | erot = 0.403715126924459 | epot = -15.1798734048633 | etot = -14.6175140347905 +527000 ekin = 0.150319367666652 | erot = 0.427291025811595 | epot = -15.1951244282948 | etot = -14.6175140348166 +528000 ekin = 0.145549592055536 | erot = 0.449147424932796 | epot = -15.2122110518326 | etot = -14.6175140348442 +529000 ekin = 0.144451603985221 | erot = 0.468718121850073 | epot = -15.2306837607087 | etot = -14.6175140348734 +530000 ekin = 0.14703526713895 | erot = 0.485518371010905 | epot = -15.2500676730542 | etot = -14.6175140349043 +531000 ekin = 0.153201203685084 | erot = 0.499147835496798 | epot = -15.2698630741185 | etot = -14.6175140349366 +532000 ekin = 0.162742448480689 | erot = 0.509290301682419 | epot = -15.2895467851334 | etot = -14.6175140349703 +533000 ekin = 0.175350354883052 | erot = 0.515711587206659 | epot = -15.3085759770945 | etot = -14.6175140350048 +534000 ekin = 0.190624856014791 | erot = 0.518257146630773 | epot = -15.3263960376849 | etot = -14.6175140350393 +535000 ekin = 0.2080884935382 | erot = 0.516850140105121 | epot = -15.342452668716 | etot = -14.6175140350727 +536000 ekin = 0.227204325844129 | erot = 0.511491240066285 | epot = -15.356209601014 | etot = -14.6175140351035 +537000 ekin = 0.247396768814447 | erot = 0.502260311074919 | epot = -15.3671711150196 | etot = -14.6175140351302 +538000 ekin = 0.268074342414832 | erot = 0.489319600962367 | epot = -15.374907978528 | etot = -14.6175140351508 +539000 ekin = 0.288653182934819 | erot = 0.472917679673217 | epot = -15.3790848977717 | etot = -14.6175140351637 +540000 ekin = 0.308579985827036 | erot = 0.453392904740712 | epot = -15.3794869257353 | etot = -14.6175140351676 +541000 ekin = 0.32735300819234 | erot = 0.431174973012169 | epot = -15.3760420163656 | etot = -14.6175140351611 +542000 ekin = 0.344539853507862 | erot = 0.406783142890278 | epot = -15.368837031542 | etot = -14.6175140351439 +543000 ekin = 0.359790986514659 | erot = 0.380819988065077 | epot = -15.3581250096959 | etot = -14.6175140351161 +544000 ekin = 0.372848263091261 | erot = 0.353960030673725 | epot = -15.3443223288437 | etot = -14.6175140350787 +545000 ekin = 0.383548167009949 | erot = 0.326933212483018 | epot = -15.3279954145262 | etot = -14.6175140350332 +546000 ekin = 0.391819867385597 | erot = 0.30050378423916 | epot = -15.3098376866063 | etot = -14.6175140349815 +547000 ekin = 0.397678590181961 | erot = 0.275445713888184 | epot = -15.2906383389964 | etot = -14.6175140349263 +548000 ekin = 0.401215088504123 | erot = 0.252516050367 | epot = -15.2712451737411 | etot = -14.6175140348699 +549000 ekin = 0.402582175511822 | erot = 0.232427794768509 | epot = -15.2525240050958 | etot = -14.6175140348155 +550000 ekin = 0.401979352686767 | erot = 0.215823740833757 | epot = -15.2353171282858 | etot = -14.6175140347652 +551000 ekin = 0.399636550192594 | erot = 0.203252510910356 | epot = -15.2204030958242 | etot = -14.6175140347213 +552000 ekin = 0.39579793483933 | erot = 0.19514771457426 | epot = -15.2084596840996 | etot = -14.617514034686 +553000 ekin = 0.390706676474511 | erot = 0.191810879117678 | epot = -15.2000315902533 | etot = -14.6175140346611 +554000 ekin = 0.384591526956334 | erot = 0.193398609454572 | epot = -15.1955041710586 | etot = -14.6175140346477 +555000 ekin = 0.37765606833088 | erot = 0.19991436289407 | epot = -15.1950844658717 | etot = -14.6175140346467 +556000 ekin = 0.370071512613894 | erot = 0.211205266307038 | epot = -15.1987908135787 | etot = -14.6175140346578 +557000 ekin = 0.361973939271072 | erot = 0.22696451510277 | epot = -15.2064524890543 | etot = -14.6175140346805 +558000 ekin = 0.353466765019157 | erot = 0.246739996101886 | epot = -15.2177207958342 | etot = -14.6175140347132 +559000 ekin = 0.344628961763677 | erot = 0.269949765670226 | epot = -15.2320927621875 | etot = -14.6175140347536 +560000 ekin = 0.335528980566657 | erot = 0.295904778795777 | epot = -15.2489477941611 | etot = -14.6175140347987 +561000 ekin = 0.326243446080443 | erot = 0.323838714908469 | epot = -15.2675961958334 | etot = -14.6175140348445 +562000 ekin = 0.31687848681263 | erot = 0.35294385755285 | epot = -15.2873363792525 | etot = -14.617514034887 +563000 ekin = 0.307590234581101 | erot = 0.382410843957197 | epot = -15.3075151134611 | etot = -14.6175140349228 +564000 ekin = 0.298599911427017 | erot = 0.411468934029061 | epot = -15.3275828804049 | etot = -14.6175140349488 +565000 ekin = 0.290198521501092 | erot = 0.439422606477171 | epot = -15.3471351629423 | etot = -14.617514034964 +566000 ekin = 0.282736992095573 | erot = 0.46568015891933 | epot = -15.365931185984 | etot = -14.6175140349691 +567000 ekin = 0.276599956454062 | erot = 0.489770841522339 | epot = -15.3838848329429 | etot = -14.6175140349665 +568000 ekin = 0.272165052790826 | erot = 0.511348887820125 | epot = -15.4010279755712 | etot = -14.6175140349602 +569000 ekin = 0.269753809413461 | erot = 0.530185258476706 | epot = -15.4174531028449 | etot = -14.6175140349547 +570000 ekin = 0.269583567607582 | erot = 0.546150320474166 | epot = -15.4332479230358 | etot = -14.617514034954 +571000 ekin = 0.271731068578169 | erot = 0.559192265325146 | epot = -15.4484373688639 | etot = -14.6175140349606 +572000 ekin = 0.27611649568743 | erot = 0.569316321633573 | epot = -15.4629468522957 | etot = -14.6175140349747 +573000 ekin = 0.282512256444883 | erot = 0.576569321997748 | epot = -15.4765956134373 | etot = -14.6175140349947 +574000 ekin = 0.290574483947772 | erot = 0.581030490761115 | epot = -15.4891190097262 | etot = -14.6175140350173 +575000 ekin = 0.299890113326873 | erot = 0.582808418137228 | epot = -15.5002125665028 | etot = -14.6175140350387 +576000 ekin = 0.310029076131071 | erot = 0.582041678954515 | epot = -15.5095847901411 | etot = -14.6175140350555 +577000 ekin = 0.320591144135804 | erot = 0.578899817193121 | epot = -15.5170049963945 | etot = -14.6175140350656 +578000 ekin = 0.331239680817777 | erot = 0.573581904321184 | epot = -15.5223356202071 | etot = -14.6175140350681 +579000 ekin = 0.341718767395671 | erot = 0.566311213814667 | epot = -15.5255440162741 | etot = -14.6175140350637 +580000 ekin = 0.351854361646072 | erot = 0.557326170820678 | epot = -15.5266945675208 | etot = -14.6175140350541 +581000 ekin = 0.361543170719775 | erot = 0.54686904311153 | epot = -15.5259262488726 | etot = -14.6175140350413 +582000 ekin = 0.370734291431498 | erot = 0.535174473618245 | epot = -15.5234228000773 | etot = -14.6175140350275 +583000 ekin = 0.37940854514609 | erot = 0.522459863754552 | epot = -15.5193824439152 | etot = -14.6175140350145 +584000 ekin = 0.38755933833177 | erot = 0.50891899994006 | epot = -15.5139923732754 | etot = -14.6175140350036 +585000 ekin = 0.395177418309126 | erot = 0.494719483695348 | epot = -15.5074109369997 | etot = -14.6175140349952 +586000 ekin = 0.402240533516271 | erot = 0.480003760425467 | epot = -15.4997583289313 | etot = -14.6175140349896 +587000 ekin = 0.408707997144929 | erot = 0.464893014295021 | epot = -15.4911150464262 | etot = -14.6175140349863 +588000 ekin = 0.414519545772604 | erot = 0.449492951761529 | epot = -15.4815265325189 | etot = -14.6175140349848 +589000 ekin = 0.419597612554971 | erot = 0.433900487906506 | epot = -15.4710121354457 | etot = -14.6175140349842 +590000 ekin = 0.423852083806182 | erot = 0.418210489544302 | epot = -15.4595766083342 | etot = -14.6175140349837 +591000 ekin = 0.42718667151707 | erot = 0.402521929659384 | epot = -15.4472226361591 | etot = -14.6175140349827 +592000 ekin = 0.429506137373247 | erot = 0.386943005730352 | epot = -15.4339631780839 | etot = -14.6175140349803 +593000 ekin = 0.430723706116147 | erot = 0.371594936610811 | epot = -15.4198326777029 | etot = -14.617514034976 +594000 ekin = 0.430768094953345 | erot = 0.356614269838259 | epot = -15.4048963997609 | etot = -14.6175140349693 +595000 ekin = 0.429589664829847 | erot = 0.342153609171636 | epot = -15.3892573089616 | etot = -14.6175140349601 +596000 ekin = 0.427165296133148 | erot = 0.328380718542492 | epot = -15.3730600496239 | etot = -14.6175140349483 +597000 ekin = 0.42350165849966 | erot = 0.315475989403582 | epot = -15.3564916828373 | etot = -14.6175140349341 +598000 ekin = 0.418636501255305 | erot = 0.303628359581859 | epot = -15.339778895755 | etot = -14.6175140349179 +599000 ekin = 0.412638207582272 | erot = 0.293029673723798 | epot = -15.3231819162063 | etot = -14.6175140349002 +600000 ekin = 0.405603414753522 | erot = 0.28386763722636 | epot = -15.3069850868619 | etot = -14.617514034882 +601000 ekin = 0.397652939448492 | erot = 0.276317573361084 | epot = -15.2914845476736 | etot = -14.617514034864 +602000 ekin = 0.388926339151588 | erot = 0.270533300128844 | epot = -15.2769736741277 | etot = -14.6175140348473 +603000 ekin = 0.379575547710976 | erot = 0.266637582798786 | epot = -15.2637271653425 | etot = -14.6175140348328 +604000 ekin = 0.369758112224373 | erot = 0.264712769809576 | epot = -15.2519849168554 | etot = -14.6175140348215 +605000 ekin = 0.35963061496451 | erot = 0.264792359550224 | epot = -15.2419370093288 | etot = -14.6175140348141 +606000 ekin = 0.349342882571248 | erot = 0.266854337886836 | epot = -15.2337112552692 | etot = -14.6175140348112 +607000 ekin = 0.339033558751512 | erot = 0.270817131627415 | epot = -15.2273647251918 | etot = -14.6175140348128 +608000 ekin = 0.32882753825937 | erot = 0.276538908097057 | epot = -15.2228804811754 | etot = -14.617514034819 +609000 ekin = 0.318835621087622 | erot = 0.283820700144174 | epot = -15.2201703560608 | etot = -14.617514034829 +610000 ekin = 0.309156542568317 | erot = 0.292413461055651 | epot = -15.219084038466 | etot = -14.617514034842 +611000 ekin = 0.299881272108214 | erot = 0.302028697869802 | epot = -15.2194240048347 | etot = -14.6175140348566 +612000 ekin = 0.291099167856268 | erot = 0.312351863789569 | epot = -15.2209650665173 | etot = -14.6175140348715 +613000 ekin = 0.282905257831642 | erot = 0.323057294042038 | epot = -15.2234765867589 | etot = -14.6175140348852 +614000 ekin = 0.275407632339941 | erot = 0.333823223652897 | epot = -15.2267448908892 | etot = -14.6175140348963 +615000 ekin = 0.26873372556727 | erot = 0.344345386320857 | epot = -15.2305931467922 | etot = -14.6175140349041 +616000 ekin = 0.263034181136603 | erot = 0.354347879927045 | epot = -15.2348960959716 | etot = -14.617514034908 +617000 ekin = 0.258483071857928 | erot = 0.363590372787296 | epot = -15.2395874795532 | etot = -14.617514034908 +618000 ekin = 0.255273496413749 | erot = 0.371871254538884 | epot = -15.2446587858574 | etot = -14.6175140349047 +619000 ekin = 0.253608004174875 | erot = 0.379026921287401 | epot = -15.2501489603618 | etot = -14.6175140348996 +620000 ekin = 0.253683881422301 | erot = 0.384927934514049 | epot = -15.2561258508302 | etot = -14.6175140348939 +621000 ekin = 0.255674023710173 | erot = 0.389473226072584 | epot = -15.2626612846724 | etot = -14.6175140348896 +622000 ekin = 0.25970485336799 | erot = 0.392583779640473 | epot = -15.269802667897 | etot = -14.6175140348886 +623000 ekin = 0.265833429999859 | erot = 0.394197274406549 | epot = -15.2775447392987 | etot = -14.6175140348923 +624000 ekin = 0.274026439188702 | erot = 0.394265031625425 | epot = -15.2858055057161 | etot = -14.6175140349019 +625000 ekin = 0.28414401573885 | erot = 0.392752285177019 | epot = -15.2944103358336 | etot = -14.6175140349177 +626000 ekin = 0.295931256226573 | erot = 0.389642344381245 | epot = -15.303087635547 | etot = -14.6175140349392 +627000 ekin = 0.309019727830035 | erot = 0.384944676505037 | epot = -15.3114784393 | etot = -14.6175140349649 +628000 ekin = 0.322940275279346 | erot = 0.378706350960174 | epot = -15.3191606612318 | etot = -14.6175140349923 +629000 ekin = 0.337147043698441 | erot = 0.371025698974895 | epot = -15.3256867776918 | etot = -14.6175140350184 +630000 ekin = 0.351051052995002 | erot = 0.362066500827022 | epot = -15.330631588862 | etot = -14.61751403504 +631000 ekin = 0.364060148818953 | erot = 0.352070586246035 | epot = -15.3336447701185 | etot = -14.6175140350535 +632000 ekin = 0.375621025661416 | erot = 0.341366514681189 | epot = -15.334501575399 | etot = -14.6175140350563 +633000 ekin = 0.385258541224309 | erot = 0.330372092305621 | epot = -15.3331446685767 | etot = -14.6175140350468 +634000 ekin = 0.392607865616072 | erot = 0.319588956493667 | epot = -15.329710857134 | etot = -14.6175140350243 +635000 ekin = 0.397436097277817 | erot = 0.309588318033289 | epot = -15.3245384503008 | etot = -14.6175140349897 +636000 ekin = 0.399651602684335 | erot = 0.300988094378234 | epot = -15.3181537320079 | etot = -14.6175140349453 +637000 ekin = 0.399301141331978 | erot = 0.294422893568735 | epot = -15.3112380697947 | etot = -14.617514034894 +638000 ekin = 0.396556439146157 | erot = 0.290509369489293 | epot = -15.3045798434752 | etot = -14.6175140348397 +639000 ekin = 0.391692975512685 | erot = 0.289810143796979 | epot = -15.2990171540957 | etot = -14.6175140347861 +640000 ekin = 0.385064212932825 | erot = 0.29279965311316 | epot = -15.2953779007829 | etot = -14.6175140347369 +641000 ekin = 0.377074355549984 | erot = 0.299834934662478 | epot = -15.2944233249076 | etot = -14.6175140346951 +642000 ekin = 0.368152133960252 | erot = 0.311133625025682 | epot = -15.2967997936491 | etot = -14.6175140346632 +643000 ekin = 0.35872729827394 | erot = 0.326760494743215 | epot = -15.3030018276596 | etot = -14.6175140346425 +644000 ekin = 0.349210670242454 | erot = 0.346622862553666 | epot = -15.3133475674301 | etot = -14.6175140346339 +645000 ekin = 0.339977915473995 | erot = 0.370474376279531 | epot = -15.3279663263912 | etot = -14.6175140346376 +646000 ekin = 0.331356734048571 | erot = 0.397926004728945 | epot = -15.3467967734306 | etot = -14.6175140346531 +647000 ekin = 0.323616951061498 | erot = 0.428462692621698 | epot = -15.3695936783626 | etot = -14.6175140346794 +648000 ekin = 0.316962984679426 | erot = 0.461463981263885 | epot = -15.395941000659 | etot = -14.6175140347157 +649000 ekin = 0.311528303721651 | erot = 0.496226945505972 | epot = -15.4252692839882 | etot = -14.6175140347606 +650000 ekin = 0.307371814502134 | erot = 0.531990113311391 | epot = -15.4568759626263 | etot = -14.6175140348127 +651000 ekin = 0.304476169211803 | erot = 0.567957247022998 | epot = -15.4899474511054 | etot = -14.6175140348706 +652000 ekin = 0.302748327843514 | erot = 0.603320352538697 | epot = -15.5235827153148 | etot = -14.6175140349326 +653000 ekin = 0.302022769690169 | erot = 0.637281675063339 | epot = -15.5568184797505 | etot = -14.617514034997 +654000 ekin = 0.302067723594894 | erot = 0.669074745115614 | epot = -15.5886565037725 | etot = -14.617514035062 +655000 ekin = 0.30259467177562 | erot = 0.697984728109731 | epot = -15.6180934350106 | etot = -14.6175140351253 +656000 ekin = 0.30327116127458 | erot = 0.723368330431443 | epot = -15.6441535268905 | etot = -14.6175140351845 +657000 ekin = 0.303736663271753 | erot = 0.744673311811842 | epot = -15.665924010321 | etot = -14.6175140352374 +658000 ekin = 0.303620889263354 | erot = 0.761457272709825 | epot = -15.6825921972547 | etot = -14.6175140352815 +659000 ekin = 0.302563666908929 | erot = 0.773404945480537 | epot = -15.6934826477038 | etot = -14.6175140353143 +660000 ekin = 0.300235395695977 | erot = 0.780343280385416 | epot = -15.6980927114156 | etot = -14.6175140353342 +661000 ekin = 0.2963557105327 | erot = 0.782250083092817 | epot = -15.6961198289653 | etot = -14.6175140353398 +662000 ekin = 0.290710478297869 | erot = 0.779257959177475 | epot = -15.6874824728057 | etot = -14.6175140353303 +663000 ekin = 0.283165147464189 | erot = 0.771650651991606 | epot = -15.672329834762 | etot = -14.6175140353062 +664000 ekin = 0.27367342717685 | erot = 0.75985056245593 | epot = -15.6510380249012 | etot = -14.6175140352684 +665000 ekin = 0.262280913452633 | erot = 0.744397727319261 | epot = -15.6241926759909 | etot = -14.617514035219 +666000 ekin = 0.249123647022576 | erot = 0.725921231745041 | epot = -15.5925589139283 | etot = -14.6175140351607 +667000 ekin = 0.234422061210095 | erot = 0.705104954965518 | epot = -15.5570410512721 | etot = -14.6175140350965 +668000 ekin = 0.218471158369142 | erot = 0.682650243125394 | epot = -15.5186354365242 | etot = -14.6175140350297 +669000 ekin = 0.201627981911554 | erot = 0.659238455807285 | epot = -15.4783804726821 | etot = -14.6175140349633 +670000 ekin = 0.184297501938695 | erot = 0.635496303881749 | epot = -15.4373078407206 | etot = -14.6175140349002 +671000 ekin = 0.166917915804586 | erot = 0.611966525748987 | epot = -15.3963984763963 | etot = -14.6175140348427 +672000 ekin = 0.149946120673763 | erot = 0.589085832362546 | epot = -15.3565459878289 | etot = -14.6175140347926 +673000 ekin = 0.133843801904168 | erot = 0.567171306813735 | epot = -15.3185291434688 | etot = -14.6175140347509 +674000 ekin = 0.119064262674211 | erot = 0.546415679822031 | epot = -15.2829939772145 | etot = -14.6175140347182 +675000 ekin = 0.106039855016797 | erot = 0.526891195483695 | epot = -15.250445085195 | etot = -14.6175140346945 +676000 ekin = 0.0951697078771964 | erot = 0.508561175679673 | epot = -15.2212449182363 | etot = -14.6175140346794 +677000 ekin = 0.0868074519861108 | erot = 0.491297978911151 | epot = -15.1956194655695 | etot = -14.6175140346723 +678000 ekin = 0.0812485969713162 | erot = 0.47490530110032 | epot = -15.173667932744 | etot = -14.6175140346723 +679000 ekin = 0.0787177619801643 | erot = 0.459143233465844 | epot = -15.1553750301248 | etot = -14.6175140346788 +680000 ekin = 0.079356202465094 | erot = 0.443753980650321 | epot = -15.1406242178063 | etot = -14.6175140346909 +681000 ekin = 0.0832104900793129 | erot = 0.428486254342671 | epot = -15.1292107791298 | etot = -14.6175140347078 +682000 ekin = 0.0902236865228784 | erot = 0.41311688093406 | epot = -15.1208546021859 | etot = -14.617514034729 +683000 ekin = 0.100230543462783 | erot = 0.397468585264983 | epot = -15.1152131634811 | etot = -14.6175140347533 +684000 ekin = 0.112958164259223 | erot = 0.38142345901904 | epot = -15.1118956580582 | etot = -14.61751403478 +685000 ekin = 0.128033094046448 | erot = 0.364932120277571 | epot = -15.1104792491317 | etot = -14.6175140348077 +686000 ekin = 0.144995008361815 | erot = 0.348018922992721 | epot = -15.1105279661897 | etot = -14.6175140348351 +687000 ekin = 0.163316207854869 | erot = 0.330783730220898 | epot = -15.1116139729366 | etot = -14.6175140348608 +688000 ekin = 0.18242523421552 | erot = 0.313400732953528 | epot = -15.1133400020522 | etot = -14.6175140348832 +689000 ekin = 0.201732335852404 | erot = 0.296114640200911 | epot = -15.1153610109544 | etot = -14.6175140349011 +690000 ekin = 0.220654383890837 | erot = 0.2792343742397 | epot = -15.1174027930443 | etot = -14.6175140349138 +691000 ekin = 0.238637189924079 | erot = 0.263124260135935 | epot = -15.1192754849806 | etot = -14.6175140349206 +692000 ekin = 0.255173895595862 | erot = 0.248192653896372 | epot = -15.120880584414 | etot = -14.6175140349217 +693000 ekin = 0.269818995117389 | erot = 0.23487802400786 | epot = -15.1222110540428 | etot = -14.6175140349175 +694000 ekin = 0.282198402188406 | erot = 0.223632668705058 | epot = -15.1233451058024 | etot = -14.6175140349089 +695000 ekin = 0.292016609392508 | erot = 0.214904477347547 | epot = -15.1244351216369 | etot = -14.6175140348968 +696000 ekin = 0.299062308190414 | erot = 0.209117382946464 | epot = -15.125693726019 | etot = -14.6175140348821 +697000 ekin = 0.303213809971508 | erot = 0.20665136156702 | epot = -15.1273792064044 | etot = -14.6175140348658 +698000 ekin = 0.304445256191661 | erot = 0.207822979228463 | epot = -15.1297822702686 | etot = -14.6175140348484 +699000 ekin = 0.302833983904557 | erot = 0.212867544423975 | epot = -15.133215563159 | etot = -14.6175140348305 +700000 ekin = 0.298568596343091 | erot = 0.221923881122192 | epot = -15.1380065122771 | etot = -14.6175140348118 +701000 ekin = 0.291956369738192 | erot = 0.235022588975887 | epot = -15.1444929935065 | etot = -14.6175140347924 +702000 ekin = 0.283427734153971 | erot = 0.252078414120766 | epot = -15.1530201830474 | etot = -14.6175140347727 +703000 ekin = 0.273534855577063 | erot = 0.272887068860917 | epot = -15.1639359591908 | etot = -14.6175140347528 +704000 ekin = 0.262941046164718 | erot = 0.297126498876258 | epot = -15.1775815797747 | etot = -14.6175140347337 +705000 ekin = 0.252398060444993 | erot = 0.324362359960494 | epot = -15.1942744551228 | etot = -14.6175140347173 +706000 ekin = 0.242709489752809 | erot = 0.35405734989386 | epot = -15.2142808743525 | etot = -14.6175140347058 +707000 ekin = 0.23468046525944 | erot = 0.385584073394854 | epot = -15.2377785733566 | etot = -14.6175140347023 +708000 ekin = 0.229056562326985 | erot = 0.418241319395694 | epot = -15.2648119164327 | etot = -14.61751403471 +709000 ekin = 0.226457657534062 | erot = 0.451273895784643 | epot = -15.2952455880503 | etot = -14.6175140347316 +710000 ekin = 0.227314828596047 | erot = 0.483896330832059 | epot = -15.3287251941968 | etot = -14.6175140347687 +711000 ekin = 0.231819479497758 | erot = 0.51532074217238 | epot = -15.3646542564917 | etot = -14.6175140348216 +712000 ekin = 0.239893150549453 | erot = 0.544788749313893 | epot = -15.4021959347515 | etot = -14.6175140348881 +713000 ekin = 0.251183758823612 | erot = 0.571606341189966 | epot = -15.4403041349782 | etot = -14.6175140349646 +714000 ekin = 0.265090036185669 | erot = 0.595179886373849 | epot = -15.4777839576048 | etot = -14.6175140350453 +715000 ekin = 0.280811306968513 | erot = 0.615050345045216 | epot = -15.5133756871376 | etot = -14.6175140351238 +716000 ekin = 0.297415784950172 | erot = 0.63092216570443 | epot = -15.5458519858484 | etot = -14.6175140351938 +717000 ekin = 0.313918116237496 | erot = 0.642683345317361 | epot = -15.5741154968044 | etot = -14.6175140352495 +718000 ekin = 0.329356373326515 | erot = 0.650413757300699 | epot = -15.597284165914 | etot = -14.6175140352868 +719000 ekin = 0.342860093483698 | erot = 0.654380316354833 | epot = -15.6147544451418 | etot = -14.6175140353033 +720000 ekin = 0.353703497402146 | erot = 0.655019233384794 | epot = -15.6262367660857 | etot = -14.6175140352987 +721000 ekin = 0.361340844904821 | erot = 0.652906431496425 | epot = -15.6317613116759 | etot = -14.6175140352746 +722000 ekin = 0.365423978940444 | erot = 0.648719378780955 | epot = -15.6316573929551 | etot = -14.6175140352337 +723000 ekin = 0.365803989071099 | erot = 0.643193727890457 | epot = -15.6265117521414 | etot = -14.6175140351799 +724000 ekin = 0.362520178744054 | erot = 0.637078359572984 | epot = -15.6171125734343 | etot = -14.6175140351172 +725000 ekin = 0.355779938479084 | erot = 0.631092082280464 | epot = -15.6043860558097 | etot = -14.6175140350502 +726000 ekin = 0.345932952940548 | erot = 0.625884613514222 | epot = -15.5893316014373 | etot = -14.6175140349826 +727000 ekin = 0.333442641404433 | erot = 0.622003743386452 | epot = -15.572960419709 | etot = -14.6175140349181 +728000 ekin = 0.31885705049608 | erot = 0.619869891937983 | epot = -15.5562409772938 | etot = -14.6175140348597 +729000 ekin = 0.30278072495631 | erot = 0.61975869169039 | epot = -15.5400534514564 | etot = -14.6175140348097 +730000 ekin = 0.285848455040377 | erot = 0.621791770571061 | epot = -15.5251542603808 | etot = -14.6175140347694 +731000 ekin = 0.26870127220438 | erot = 0.625935552811994 | epot = -15.5121508597562 | etot = -14.6175140347399 +732000 ekin = 0.251964649663544 | erot = 0.632007594592584 | epot = -15.5014862789777 | etot = -14.6175140347215 +733000 ekin = 0.236228569496369 | erot = 0.639689689353592 | epot = -15.4934322935641 | etot = -14.6175140347141 +734000 ekin = 0.2220289607466 | erot = 0.64854669871573 | epot = -15.4880896941798 | etot = -14.6175140347175 +735000 ekin = 0.209830023527896 | erot = 0.658049804518268 | epot = -15.4853938627768 | etot = -14.6175140347306 +736000 ekin = 0.20000716676131 | erot = 0.667602683400117 | epot = -15.4851238849144 | etot = -14.6175140347529 +737000 ekin = 0.192830719625365 | erot = 0.676569044421737 | epot = -15.4869137988309 | etot = -14.6175140347838 +738000 ekin = 0.188451200585985 | erot = 0.684300102138329 | epot = -15.4902653375465 | etot = -14.6175140348222 +739000 ekin = 0.186887639937117 | erot = 0.6901609006521 | epot = -15.4945625754563 | etot = -14.6175140348671 +740000 ekin = 0.18802106841102 | erot = 0.693554915035337 | epot = -15.4990900183636 | etot = -14.6175140349173 +741000 ekin = 0.191595568995591 | erot = 0.693946922730827 | epot = -15.5030565266968 | etot = -14.6175140349704 +742000 ekin = 0.197228843628703 | erot = 0.690884208638806 | epot = -15.5056270872919 | etot = -14.6175140350244 +743000 ekin = 0.204433503637974 | erot = 0.684016821527692 | epot = -15.5059643602413 | etot = -14.6175140350756 +744000 ekin = 0.212648433381792 | erot = 0.673116668202608 | epot = -15.503279136705 | etot = -14.6175140351206 +745000 ekin = 0.221277722248228 | erot = 0.658094727364962 | epot = -15.4968864847688 | etot = -14.6175140351556 +746000 ekin = 0.229733012317398 | erot = 0.639014583780834 | epot = -15.4862616312757 | etot = -14.6175140351775 +747000 ekin = 0.23747404414407 | erot = 0.616100096672176 | epot = -15.4710881760002 | etot = -14.6175140351839 +748000 ekin = 0.244042266762415 | erot = 0.589734872786552 | epot = -15.4512911747231 | etot = -14.6175140351741 +749000 ekin = 0.249083597952522 | erot = 0.560451518402465 | epot = -15.4270491515038 | etot = -14.6175140351488 +750000 ekin = 0.25235833014632 | erot = 0.528910066810374 | epot = -15.3987824320668 | etot = -14.6175140351102 +751000 ekin = 0.253738423480709 | erot = 0.495866496253692 | epot = -15.3671189547962 | etot = -14.6175140350618 +752000 ekin = 0.253194394014668 | erot = 0.462133785332355 | epot = -15.3328422143545 | etot = -14.6175140350075 +753000 ekin = 0.250775308154698 | erot = 0.428539072349797 | epot = -15.2968284154564 | etot = -14.6175140349519 +754000 ekin = 0.246585878545855 | erot = 0.395880964578259 | epot = -15.2599808780229 | etot = -14.6175140348988 +755000 ekin = 0.240764398112151 | erot = 0.364890850085332 | epot = -15.2231692830489 | etot = -14.6175140348514 +756000 ekin = 0.233464471042371 | erot = 0.33620133003052 | epot = -15.1871798358848 | etot = -14.6175140348119 +757000 ekin = 0.224842467157428 | erot = 0.310323830730607 | epot = -15.1526803326694 | etot = -14.6175140347814 +758000 ekin = 0.215051562420606 | erot = 0.287636293953365 | epot = -15.1202018911339 | etot = -14.61751403476 +759000 ekin = 0.204242275875609 | erot = 0.268380753510832 | epot = -15.090137064133 | etot = -14.6175140347465 +760000 ekin = 0.192568636064991 | erot = 0.252669695564108 | epot = -15.0627523663688 | etot = -14.6175140347397 +761000 ekin = 0.180198520175589 | erot = 0.240499428913179 | epot = -15.038211983826 | etot = -14.6175140347373 +762000 ekin = 0.167326299029085 | erot = 0.231768292969539 | epot = -15.0166086267357 | etot = -14.617514034737 +763000 ekin = 0.15418568590204 | erot = 0.226297425418118 | epot = -14.997997146057 | etot = -14.6175140347368 +764000 ekin = 0.141060632749147 | erot = 0.223852003350697 | epot = -14.9824266708347 | etot = -14.6175140347349 +765000 ekin = 0.128292252297103 | erot = 0.224161332820243 | epot = -14.9699676198474 | etot = -14.61751403473 +766000 ekin = 0.116280064488639 | erot = 0.226936813025351 | epot = -14.9607309122354 | etot = -14.6175140347214 +767000 ekin = 0.105476340627594 | erot = 0.231887507272404 | epot = -14.9548778826094 | etot = -14.6175140347094 +768000 ekin = 0.0963728909465988 | erot = 0.23873364134698 | epot = -14.952620566988 | etot = -14.6175140346944 +769000 ekin = 0.0894802427438104 | erot = 0.247218655410706 | epot = -14.9542129328319 | etot = -14.6175140346774 +770000 ekin = 0.0852997361098734 | erot = 0.257120353609604 | epot = -14.9599341243794 | etot = -14.6175140346599 +771000 ekin = 0.0842896183574806 | erot = 0.268261228609983 | epot = -14.9700648816113 | etot = -14.6175140346438 +772000 ekin = 0.0868267987479503 | erot = 0.280517313420827 | epot = -14.9848581468001 | etot = -14.6175140346313 +773000 ekin = 0.0931666172479738 | erot = 0.29382416266062 | epot = -15.0045048145334 | etot = -14.6175140346248 +774000 ekin = 0.103403843826315 | erot = 0.308178073397328 | epot = -15.0290959518505 | etot = -14.6175140346269 +775000 ekin = 0.117439110045059 | erot = 0.323630675217718 | epot = -15.0585838199028 | etot = -14.61751403464 +776000 ekin = 0.134955835364923 | erot = 0.340275613675133 | epot = -15.0927454837062 | etot = -14.6175140346661 +777000 ekin = 0.155413263634583 | erot = 0.3582278427454 | epot = -15.1311551410863 | etot = -14.6175140347063 +778000 ekin = 0.178060391220183 | erot = 0.377596905888865 | epot = -15.1731713318691 | etot = -14.6175140347601 +779000 ekin = 0.201973803863677 | erot = 0.398457850157374 | epot = -15.2179456888463 | etot = -14.6175140348253 +780000 ekin = 0.226119091212116 | erot = 0.420824480237598 | epot = -15.2644576063476 | etot = -14.6175140348979 +781000 ekin = 0.249431156624362 | erot = 0.444629585314245 | epot = -15.3115747769111 | etot = -14.6175140349725 +782000 ekin = 0.27090447026737 | erot = 0.469715692367108 | epot = -15.3581341976774 | etot = -14.617514035043 +783000 ekin = 0.289681273781371 | erot = 0.495837747641005 | epot = -15.4030330565255 | etot = -14.6175140351031 +784000 ekin = 0.305125009984925 | erot = 0.522676532161846 | epot = -15.4453155772951 | etot = -14.6175140351483 +785000 ekin = 0.316868262921689 | erot = 0.549859353707494 | epot = -15.4842416518049 | etot = -14.6175140351757 +786000 ekin = 0.324828845887827 | erot = 0.57698331002341 | epot = -15.5193261910962 | etot = -14.617514035185 +787000 ekin = 0.32919323387832 | erot = 0.60363650580216 | epot = -15.5503437748586 | etot = -14.6175140351781 +788000 ekin = 0.33037186485146 | erot = 0.629413875564563 | epot = -15.5772997755749 | etot = -14.6175140351589 +789000 ekin = 0.328934711355184 | erot = 0.653926193133396 | epot = -15.6003749396209 | etot = -14.6175140351323 +790000 ekin = 0.325537319473833 | erot = 0.676802790007515 | epot = -15.619854144585 | etot = -14.6175140351037 +791000 ekin = 0.320847267933844 | erot = 0.697689943212853 | epot = -15.6360512462245 | etot = -14.6175140350778 +792000 ekin = 0.315479253540059 | erot = 0.716247584425432 | epot = -15.6492408730237 | etot = -14.6175140350582 +793000 ekin = 0.309944490982995 | erot = 0.732146955923568 | epot = -15.659605481954 | etot = -14.6175140350475 +794000 ekin = 0.304617480926279 | erot = 0.745071299200936 | epot = -15.6672028151733 | etot = -14.6175140350461 +795000 ekin = 0.299720880977542 | erot = 0.754720862086076 | epot = -15.6719557781174 | etot = -14.6175140350538 +796000 ekin = 0.295327396181288 | erot = 0.760822658788699 | epot = -15.6736640900385 | etot = -14.6175140350685 +797000 ekin = 0.291376296852734 | erot = 0.763144639346229 | epot = -15.6720349712862 | etot = -14.6175140350872 +798000 ekin = 0.287701294704638 | erot = 0.761513269132583 | epot = -15.6667285989436 | etot = -14.6175140351064 +799000 ekin = 0.284065979572969 | erot = 0.755832991337638 | epot = -15.6574130060325 | etot = -14.6175140351219 +800000 ekin = 0.280202790632173 | erot = 0.746105645864818 | epot = -15.6438224716274 | etot = -14.6175140351304 +801000 ekin = 0.275851560112921 | erot = 0.732447665813908 | epot = -15.6258132610552 | etot = -14.6175140351284 +802000 ekin = 0.270794034433598 | erot = 0.715102809072986 | epot = -15.6034108786203 | etot = -14.6175140351137 +803000 ekin = 0.264881442636211 | erot = 0.694448356025999 | epot = -15.5768438337475 | etot = -14.6175140350853 +804000 ekin = 0.258053167890611 | erot = 0.670993199746564 | epot = -15.5465604026803 | etot = -14.6175140350431 +805000 ekin = 0.250345604727777 | erot = 0.645366941436383 | epot = -15.5132265811527 | etot = -14.6175140349885 +806000 ekin = 0.241890533711227 | erot = 0.618299214643911 | epot = -15.4777037832789 | etot = -14.6175140349238 +807000 ekin = 0.232905655206386 | erot = 0.59059128773573 | epot = -15.4410109777945 | etot = -14.6175140348524 +808000 ekin = 0.223678061732307 | erot = 0.563080896687569 | epot = -15.404272993198 | etot = -14.6175140347781 +809000 ekin = 0.21454303522989 | erot = 0.536602758841035 | epot = -15.3686598287761 | etot = -14.6175140347052 +810000 ekin = 0.205860488312487 | erot = 0.511947500022813 | epot = -15.335322022973 | etot = -14.6175140346377 +811000 ekin = 0.197991117804985 | erot = 0.489821758276953 | epot = -15.3053269106614 | etot = -14.6175140345795 +812000 ekin = 0.191273941670598 | erot = 0.470812030933133 | epot = -15.2796000071373 | etot = -14.6175140345336 +813000 ekin = 0.18600640436918 | erot = 0.455354451061547 | epot = -15.2588748899335 | etot = -14.6175140345028 +814000 ekin = 0.182427753711695 | erot = 0.443712201373049 | epot = -15.2436539895733 | etot = -14.6175140344886 +815000 ekin = 0.180705986334899 | erot = 0.435961774090678 | epot = -15.2341817949176 | etot = -14.617514034492 +816000 ekin = 0.180928373605138 | erot = 0.431988814112469 | epot = -15.2304312222306 | etot = -14.617514034513 +817000 ekin = 0.183095431233989 | erot = 0.431493858262917 | epot = -15.2321033240477 | etot = -14.6175140345508 +818000 ekin = 0.187118173911423 | erot = 0.43400789506895 | epot = -15.2386401035843 | etot = -14.6175140346039 +819000 ekin = 0.192818568053485 | erot = 0.438917286806367 | epot = -15.2492498895297 | etot = -14.6175140346698 +820000 ekin = 0.199933211815007 | erot = 0.445497181488063 | epot = -15.2629444280486 | etot = -14.6175140347455 +821000 ekin = 0.208120374082307 | erot = 0.452952069483619 | epot = -15.2785864783934 | etot = -14.6175140348274 +822000 ekin = 0.216970558498724 | erot = 0.460461605795572 | epot = -15.2949461992058 | etot = -14.6175140349115 +823000 ekin = 0.226020685629653 | erot = 0.467229260922794 | epot = -15.3107639815457 | etot = -14.6175140349933 +824000 ekin = 0.234771793852154 | erot = 0.472530858216694 | epot = -15.3248166871376 | etot = -14.6175140350687 +825000 ekin = 0.242709867662635 | erot = 0.475759712130466 | epot = -15.3359836149267 | etot = -14.6175140351336 +826000 ekin = 0.249329060858575 | erot = 0.476465014357238 | epot = -15.3433081104001 | etot = -14.6175140351843 +827000 ekin = 0.25415625948642 | erot = 0.474380409602698 | epot = -15.3460507043074 | etot = -14.6175140352183 +828000 ekin = 0.256775693171424 | erot = 0.469440383344404 | epot = -15.3437301117495 | etot = -14.6175140352337 +829000 ekin = 0.256852201217284 | erot = 0.46178309210187 | epot = -15.336149328549 | etot = -14.6175140352299 +830000 ekin = 0.254151805817283 | erot = 0.451739467040903 | epot = -15.3234053080654 | etot = -14.6175140352073 +831000 ekin = 0.248558416434218 | erot = 0.439809632306185 | epot = -15.3058820839079 | etot = -14.6175140351675 +832000 ekin = 0.240085737091441 | erot = 0.426628719075599 | epot = -15.2842284912797 | etot = -14.6175140351126 +833000 ekin = 0.228883712687973 | erot = 0.412924890623741 | epot = -15.2593226383575 | etot = -14.6175140350458 +834000 ekin = 0.215239082682017 | erot = 0.399472764055522 | epot = -15.2322258817081 | etot = -14.6175140349705 +835000 ekin = 0.199569787294727 | erot = 0.387045440519038 | epot = -15.2041292627042 | etot = -14.6175140348904 +836000 ekin = 0.182413100763729 | erot = 0.376368114580306 | epot = -15.1762952501535 | etot = -14.6175140348094 +837000 ekin = 0.164407483062571 | erot = 0.368075825930997 | epot = -15.149997343725 | etot = -14.6175140347315 +838000 ekin = 0.146268295773245 | erot = 0.362677435797452 | epot = -15.1264597662308 | etot = -14.6175140346601 +839000 ekin = 0.128757768426142 | erot = 0.360527421580312 | epot = -15.1067992246053 | etot = -14.6175140345989 +840000 ekin = 0.112649960717701 | erot = 0.36180661865639 | epot = -15.0919706139249 | etot = -14.6175140345508 +841000 ekin = 0.0986919456674289 | erot = 0.36651260392939 | epot = -15.0827185841154 | etot = -14.6175140345186 +842000 ekin = 0.0875630029231973 | erot = 0.374460003556307 | epot = -15.0795370409836 | etot = -14.6175140345041 +843000 ekin = 0.0798341847684568 | erot = 0.385290606533499 | epot = -15.0826388258105 | etot = -14.6175140345086 +844000 ekin = 0.0759310929906455 | erot = 0.398492769730518 | epot = -15.0919378972534 | etot = -14.6175140345322 +845000 ekin = 0.0761029610203614 | erot = 0.413429207169692 | epot = -15.1070462027642 | etot = -14.6175140345741 +846000 ekin = 0.0804010613291467 | erot = 0.429371869323724 | epot = -15.1272869652855 | etot = -14.6175140346326 +847000 ekin = 0.0886689809243283 | erot = 0.445542241999283 | epot = -15.151725257628 | etot = -14.6175140347044 +848000 ekin = 0.100546421460129 | erot = 0.46115503871289 | epot = -15.1792154949586 | etot = -14.6175140347856 +849000 ekin = 0.115486960011282 | erot = 0.475462945352927 | epot = -15.2084639402358 | etot = -14.6175140348716 +850000 ekin = 0.132788806696208 | erot = 0.487799837753942 | epot = -15.2381026794073 | etot = -14.6175140349572 +851000 ekin = 0.151636227786906 | erot = 0.497619785577632 | epot = -15.2667700484016 | etot = -14.6175140350371 +852000 ekin = 0.171148194576718 | erot = 0.504529242628412 | epot = -15.2931914723118 | etot = -14.6175140351066 +853000 ekin = 0.190430159396265 | erot = 0.50831015746196 | epot = -15.31625435202 | etot = -14.6175140351617 +854000 ekin = 0.208624756900111 | erot = 0.508932337651449 | epot = -15.3350711297509 | etot = -14.6175140351993 +855000 ekin = 0.224957674812678 | erot = 0.506554231539646 | epot = -15.3490259415702 | etot = -14.6175140352179 +856000 ekin = 0.238775816539412 | erot = 0.501512259960127 | epot = -15.3578021117162 | etot = -14.6175140352167 +857000 ekin = 0.249575992234284 | erot = 0.494299801981541 | epot = -15.3613898294126 | etot = -14.6175140351967 +858000 ekin = 0.257023502073991 | erot = 0.485537766821542 | epot = -15.3600753040553 | etot = -14.6175140351598 +859000 ekin = 0.260960921285794 | erot = 0.475939247615297 | epot = -15.3544142040096 | etot = -14.6175140351085 +860000 ekin = 0.261408037072425 | erot = 0.466270984603931 | epot = -15.3451930567221 | etot = -14.6175140350458 +861000 ekin = 0.258554187538353 | erot = 0.457314264402295 | epot = -15.3333824869156 | etot = -14.6175140349749 +862000 ekin = 0.252744258033141 | erot = 0.449827506885222 | epot = -15.3200857998177 | etot = -14.6175140348993 +863000 ekin = 0.244459417796683 | erot = 0.444512141833012 | epot = -15.3064855944521 | etot = -14.6175140348224 +864000 ekin = 0.23429336884036 | erot = 0.441983030938511 | epot = -15.2937904345263 | etot = -14.6175140347475 +865000 ekin = 0.222924696624272 | erot = 0.442744308393629 | epot = -15.2831830396954 | etot = -14.6175140346775 +866000 ekin = 0.211086026109497 | erot = 0.447169652379628 | epot = -15.2757697131049 | etot = -14.6175140346158 +867000 ekin = 0.199530465893205 | erot = 0.455487658922675 | epot = -15.2725321593806 | etot = -14.6175140345647 +868000 ekin = 0.188996288427701 | erot = 0.467771811642206 | epot = -15.274282134597 | etot = -14.6175140345271 +869000 ekin = 0.180171161859839 | erot = 0.483934855625384 | epot = -15.2816200519904 | etot = -14.6175140345052 +870000 ekin = 0.173657413869083 | erot = 0.503727420428225 | epot = -15.2948988687979 | etot = -14.6175140345006 +871000 ekin = 0.169940429082826 | erot = 0.526741193130643 | epot = -15.3141956567281 | etot = -14.6175140345146 +872000 ekin = 0.169362274179231 | erot = 0.55241708894464 | epot = -15.3392933976713 | etot = -14.6175140345475 +873000 ekin = 0.172102391202432 | erot = 0.580058846013128 | epot = -15.3696752718142 | etot = -14.6175140345986 +874000 ekin = 0.178167002902699 | erot = 0.608852557306752 | epot = -15.404533594876 | etot = -14.6175140346666 +875000 ekin = 0.187388233891608 | erot = 0.637892396629037 | epot = -15.4427946652693 | etot = -14.6175140347487 +876000 ekin = 0.199433181368205 | erot = 0.666212376944565 | epot = -15.4831595931543 | etot = -14.6175140348416 +877000 ekin = 0.213822249051452 | erot = 0.69282332523737 | epot = -15.5241596092296 | etot = -14.6175140349407 +878000 ekin = 0.229955728386783 | erot = 0.716754212644293 | epot = -15.5642239760726 | etot = -14.6175140350415 +879000 ekin = 0.247146104645698 | erot = 0.737095186134375 | epot = -15.6017553259191 | etot = -14.617514035139 +880000 ekin = 0.264653797002906 | erot = 0.753040153405454 | epot = -15.6352079856366 | etot = -14.6175140352283 +881000 ekin = 0.28172378426185 | erot = 0.763926241590771 | epot = -15.6631640611577 | etot = -14.617514035305 +882000 ekin = 0.297620641607227 | erot = 0.769267373447333 | epot = -15.6844020504203 | etot = -14.6175140353657 +883000 ekin = 0.311659967166543 | erot = 0.768779581882131 | epot = -15.6979535844564 | etot = -14.6175140354077 +884000 ekin = 0.323234773768197 | erot = 0.762396270683944 | epot = -15.7031450798816 | etot = -14.6175140354294 +885000 ekin = 0.331836099625417 | erot = 0.750272396067174 | epot = -15.6996225311231 | etot = -14.6175140354305 +886000 ekin = 0.337067751564103 | erot = 0.732777385265373 | epot = -15.6873591722411 | etot = -14.6175140354117 +887000 ekin = 0.338655649766336 | erot = 0.710477420749848 | epot = -15.6666471058904 | etot = -14.6175140353742 +888000 ekin = 0.336452632420875 | erot = 0.684108417155686 | epot = -15.6380750848969 | etot = -14.6175140353203 +889000 ekin = 0.330439768515621 | erot = 0.654541548239603 | epot = -15.602495352008 | etot = -14.6175140352528 +890000 ekin = 0.320725208484741 | erot = 0.62274352002662 | epot = -15.5609827636857 | etot = -14.6175140351743 +891000 ekin = 0.307541386208895 | erot = 0.589733936087021 | epot = -15.514789357384 | etot = -14.6175140350881 +892000 ekin = 0.291240998129636 | erot = 0.556542080397485 | epot = -15.465297113524 | etot = -14.6175140349969 +893000 ekin = 0.272291667891092 | erot = 0.524165278720341 | epot = -15.4139709815152 | etot = -14.6175140349038 +894000 ekin = 0.251268620703177 | erot = 0.493530718297282 | epot = -15.3623133738115 | etot = -14.6175140348111 +895000 ekin = 0.228844131843334 | erot = 0.465462234286213 | epot = -15.311820400851 | etot = -14.6175140347214 +896000 ekin = 0.205772103521623 | erot = 0.440653137306931 | epot = -15.263939275466 | etot = -14.6175140346374 +897000 ekin = 0.18286601780276 | erot = 0.419645693758162 | epot = -15.2200257461227 | etot = -14.6175140345617 +898000 ekin = 0.160968870008327 | erot = 0.40281742524286 | epot = -15.1813003297482 | etot = -14.617514034497 +899000 ekin = 0.140914625128286 | erot = 0.390374024162985 | epot = -15.1488026837377 | etot = -14.6175140344464 +900000 ekin = 0.123482269337591 | erot = 0.382348451689304 | epot = -15.1233447554395 | etot = -14.6175140344126 +901000 ekin = 0.109345484385278 | erot = 0.378605737554559 | epot = -15.1054652563381 | etot = -14.6175140343982 +902000 ekin = 0.0990229789071406 | erot = 0.37885314016642 | epot = -15.0953901534788 | etot = -14.6175140344052 +903000 ekin = 0.0928360184568559 | erot = 0.382655585825979 | epot = -15.093005638717 | etot = -14.6175140344341 +904000 ekin = 0.0908801123885926 | erot = 0.389456554773827 | epot = -15.0978507016463 | etot = -14.6175140344838 +905000 ekin = 0.0930167096533132 | erot = 0.398604648850322 | epot = -15.1091353930552 | etot = -14.6175140345515 +906000 ekin = 0.0988880708470662 | erot = 0.409385812369458 | epot = -15.1257879178489 | etot = -14.6175140346324 +907000 ekin = 0.107954659148216 | erot = 0.421060528764254 | epot = -15.1465292226329 | etot = -14.6175140347204 +908000 ekin = 0.119550305155171 | erot = 0.432904367174519 | epot = -15.1699687071382 | etot = -14.6175140348085 +909000 ekin = 0.132947118365042 | erot = 0.444249232158093 | epot = -15.1947103854133 | etot = -14.6175140348902 +910000 ekin = 0.14742054333404 | erot = 0.45452187965619 | epot = -15.2194564579498 | etot = -14.6175140349596 +911000 ekin = 0.162305506309761 | erot = 0.463275978358842 | epot = -15.2430955196813 | etot = -14.6175140350127 +912000 ekin = 0.177037050913266 | erot = 0.470214361754283 | epot = -15.2647654477151 | etot = -14.6175140350476 +913000 ekin = 0.191172462463443 | erot = 0.475199092565798 | epot = -15.2838855900934 | etot = -14.6175140350642 +914000 ekin = 0.204395616840806 | erot = 0.478248345047313 | epot = -15.3001579969523 | etot = -14.6175140350642 +915000 ekin = 0.21650723869525 | erot = 0.479520616571472 | epot = -15.3135418903175 | etot = -14.6175140350508 +916000 ekin = 0.22740635239903 | erot = 0.479288139235308 | epot = -15.3242085266619 | etot = -14.6175140350276 +917000 ekin = 0.237068358847916 | erot = 0.477902392722287 | epot = -15.3324847865686 | etot = -14.6175140349984 +918000 ekin = 0.245524170398606 | erot = 0.475755244751368 | epot = -15.338793450117 | etot = -14.617514034967 +919000 ekin = 0.252843202023207 | erot = 0.473239468154926 | epot = -15.3435967051145 | etot = -14.6175140349364 +920000 ekin = 0.259121284814418 | erot = 0.470712244289352 | epot = -15.3473475640129 | etot = -14.6175140349091 +921000 ekin = 0.264473144075716 | erot = 0.468464808091652 | epot = -15.3504519870541 | etot = -14.6175140348868 +922000 ekin = 0.269028180853147 | erot = 0.466700668341421 | epot = -15.3532428840648 | etot = -14.6175140348703 +923000 ekin = 0.272927944744965 | erot = 0.465523908452019 | epot = -15.3559658880565 | etot = -14.6175140348596 +924000 ekin = 0.276323793828338 | erot = 0.464938026324942 | epot = -15.3587758550077 | etot = -14.6175140348544 +925000 ekin = 0.279373649322719 | erot = 0.464854721381143 | epot = -15.3617424055579 | etot = -14.6175140348541 +926000 ekin = 0.282237300897349 | erot = 0.465111106681717 | epot = -15.3648624424361 | etot = -14.6175140348571 +927000 ekin = 0.285070250341268 | erot = 0.465493135294266 | epot = -15.3680774204978 | etot = -14.6175140348623 +928000 ekin = 0.288016501944426 | erot = 0.465762600719312 | epot = -15.3712931375323 | etot = -14.6175140348686 +929000 ekin = 0.291201026098215 | erot = 0.465684740680354 | epot = -15.3743998016532 | etot = -14.6175140348747 +930000 ekin = 0.294722459179014 | erot = 0.465054261990702 | epot = -15.3772907560492 | etot = -14.6175140348795 +931000 ekin = 0.29864676401532 | erot = 0.463717248454336 | epot = -15.3798780473521 | etot = -14.6175140348824 +932000 ekin = 0.30300230463982 | erot = 0.461587311534142 | epot = -15.382103651057 | etot = -14.617514034883 +933000 ekin = 0.307776651095021 | erot = 0.458654945592281 | epot = -15.3839456315687 | etot = -14.6175140348814 +934000 ekin = 0.312915338272243 | erot = 0.454989722656041 | epot = -15.385419095806 | etot = -14.6175140348777 +935000 ekin = 0.318322768321537 | erot = 0.4507356255513 | epot = -15.3865724287453 | etot = -14.6175140348725 +936000 ekin = 0.323865441581232 | erot = 0.446100385695392 | epot = -15.3874798621431 | etot = -14.6175140348664 +937000 ekin = 0.329377658420751 | erot = 0.441340069470884 | epot = -15.3882317627517 | etot = -14.6175140348601 +938000 ekin = 0.334669609401342 | erot = 0.436740154638299 | epot = -15.3889237988938 | etot = -14.6175140348541 +939000 ekin = 0.339538182698431 | erot = 0.432595723627041 | epot = -15.3896479411745 | etot = -14.617514034849 +940000 ekin = 0.343779460434951 | erot = 0.429190561372456 | epot = -15.3904840566526 | etot = -14.6175140348452 +941000 ekin = 0.347202304173587 | erot = 0.426777065358565 | epot = -15.391493404375 | etot = -14.6175140348428 +942000 ekin = 0.349642062607373 | erot = 0.425558062624985 | epot = -15.3927141600744 | etot = -14.6175140348421 +943000 ekin = 0.350973206935267 | erot = 0.425671371650545 | epot = -15.3941586134289 | etot = -14.6175140348431 +944000 ekin = 0.351119786154239 | erot = 0.427178062458757 | epot = -15.3958118834587 | etot = -14.6175140348457 +945000 ekin = 0.350062816508182 | erot = 0.430055404932911 | epot = -15.397632256291 | etot = -14.6175140348499 +946000 ekin = 0.347844068536133 | erot = 0.434195447788936 | epot = -15.3995535511804 | etot = -14.6175140348553 +947000 ekin = 0.344566017440968 | erot = 0.439410327983271 | epot = -15.4014903802857 | etot = -14.6175140348614 +948000 ekin = 0.340388212506876 | erot = 0.445444378275944 | epot = -15.4033466256503 | etot = -14.6175140348675 +949000 ekin = 0.335520427168076 | erot = 0.451992965713332 | epot = -15.405027427754 | etot = -14.6175140348726 +950000 ekin = 0.330213181195925 | erot = 0.458727107974287 | epot = -15.4064543240458 | etot = -14.6175140348756 +951000 ekin = 0.324745816556271 | erot = 0.465321341195901 | epot = -15.4075811926278 | etot = -14.6175140348756 +952000 ekin = 0.319412679962131 | erot = 0.471482169175953 | epot = -15.4084088840101 | etot = -14.617514034872 +953000 ekin = 0.314508037100271 | erot = 0.476974139325801 | epot = -15.4089962112904 | etot = -14.6175140348643 +954000 ekin = 0.310309685024597 | erot = 0.481639431416524 | epot = -15.4094631512943 | etot = -14.6175140348532 +955000 ekin = 0.30706194776561 | erot = 0.485408201612597 | epot = -15.4099841842179 | etot = -14.6175140348397 +956000 ekin = 0.304958921289462 | erot = 0.488297803840355 | epot = -15.4107707599554 | etot = -14.6175140348255 +957000 ekin = 0.304129209169334 | erot = 0.490400499131601 | epot = -15.4120437431141 | etot = -14.6175140348131 +958000 ekin = 0.304623714620741 | erot = 0.491860923620763 | epot = -15.4139986730463 | etot = -14.6175140348048 +959000 ekin = 0.306408207892433 | erot = 0.492846142548468 | epot = -15.4167683852438 | etot = -14.6175140348029 +960000 ekin = 0.309362278814204 | erot = 0.493512316197963 | epot = -15.4203886298212 | etot = -14.617514034809 +961000 ekin = 0.313285873785893 | erot = 0.493972653387203 | epot = -15.4247725619971 | etot = -14.617514034824 +962000 ekin = 0.317913924785377 | erot = 0.494271324762721 | epot = -15.4296992843955 | etot = -14.6175140348474 +963000 ekin = 0.322938673954067 | erot = 0.494367337737335 | epot = -15.434820046569 | etot = -14.6175140348776 +964000 ekin = 0.32803828153202 | erot = 0.494131108238476 | epot = -15.4396834246822 | etot = -14.6175140349118 +965000 ekin = 0.332909295684033 | erot = 0.493354750676285 | epot = -15.4437780813066 | etot = -14.6175140349462 +966000 ekin = 0.337299689763766 | erot = 0.491775167781745 | epot = -15.4465888925225 | etot = -14.617514034977 +967000 ekin = 0.341038574327655 | erot = 0.489107134739062 | epot = -15.4476597440666 | etot = -14.6175140349999 +968000 ekin = 0.344058508087222 | erot = 0.485082040987952 | epot = -15.4466545840868 | etot = -14.6175140350117 +969000 ekin = 0.346406687227151 | erot = 0.479487053291702 | epot = -15.4434077755292 | etot = -14.6175140350103 +970000 ekin = 0.348242259951282 | erot = 0.472199376074787 | epot = -15.4379556710213 | etot = -14.6175140349953 +971000 ekin = 0.349818577908804 | erot = 0.463211040207177 | epot = -15.4305436530837 | etot = -14.6175140349678 +972000 ekin = 0.351451221504524 | erot = 0.452641107453752 | epot = -15.4216063638891 | etot = -14.6175140349308 +973000 ekin = 0.3534748518418 | erot = 0.440734047140215 | epot = -15.4117229338706 | etot = -14.6175140348885 +974000 ekin = 0.356193968986606 | erot = 0.427844962322964 | epot = -15.4015529661554 | etot = -14.6175140348458 +975000 ekin = 0.359834072252968 | erot = 0.414413971021433 | epot = -15.3917620780819 | etot = -14.6175140348075 +976000 ekin = 0.364500158164541 | erot = 0.400933139115399 | epot = -15.3829473320578 | etot = -14.6175140347778 +977000 ekin = 0.370148756531594 | erot = 0.387909813696784 | epot = -15.3755726049881 | etot = -14.6175140347597 +978000 ekin = 0.376577842832112 | erot = 0.37583005908299 | epot = -15.3699219366697 | etot = -14.6175140347546 +979000 ekin = 0.383436289098897 | erot = 0.365125297246974 | epot = -15.3660756211082 | etot = -14.6175140347623 +980000 ekin = 0.390251542221838 | erot = 0.356144397459927 | epot = -15.3639099744635 | etot = -14.6175140347817 +981000 ekin = 0.396471539315499 | erot = 0.349132547198626 | epot = -15.3631181213241 | etot = -14.61751403481 +982000 ekin = 0.401514997591354 | erot = 0.344217435800631 | epot = -15.3632464682362 | etot = -14.6175140348443 +983000 ekin = 0.404823458769612 | erot = 0.341402706417366 | epot = -15.3637402000685 | etot = -14.6175140348815 +984000 ekin = 0.405908866684804 | erot = 0.34056832459917 | epot = -15.3639912262027 | etot = -14.6175140349188 +985000 ekin = 0.404391803059605 | erot = 0.341477444721989 | epot = -15.3633832827353 | etot = -14.6175140349537 +986000 ekin = 0.400027422799988 | erot = 0.343789434463081 | epot = -15.3613308922474 | etot = -14.6175140349843 +987000 ekin = 0.392718180743718 | erot = 0.347078806740141 | epot = -15.357311022493 | etot = -14.6175140350092 +988000 ekin = 0.382514239213264 | erot = 0.350859769148604 | epot = -15.3508880433891 | etot = -14.6175140350273 +989000 ekin = 0.36960372665304 | erot = 0.354615837190747 | epot = -15.3417335988814 | etot = -14.6175140350376 +990000 ekin = 0.354295674460603 | erot = 0.357833454089941 | epot = -15.3296431635899 | etot = -14.6175140350393 +991000 ekin = 0.336998529350877 | erot = 0.360037895319979 | epot = -15.3145504597026 | etot = -14.6175140350318 +992000 ekin = 0.318196763890073 | erot = 0.360829065192576 | epot = -15.296539864097 | etot = -14.6175140350143 +993000 ekin = 0.298427479538382 | erot = 0.359914303090994 | epot = -15.2758558176161 | etot = -14.6175140349867 +994000 ekin = 0.278258203579966 | erot = 0.357135170966681 | epot = -15.2529074094957 | etot = -14.6175140349491 +995000 ekin = 0.258266471895044 | erot = 0.352485480213702 | epot = -15.2282659870109 | etot = -14.6175140349022 +996000 ekin = 0.239021351636038 | erot = 0.346118523028621 | epot = -15.2026539095118 | etot = -14.6175140348471 +997000 ekin = 0.221066818081191 | erot = 0.338342492443265 | epot = -15.1769233453106 | etot = -14.6175140347861 +998000 ekin = 0.204906835818307 | erot = 0.329604233509113 | epot = -15.152025104049 | etot = -14.6175140347215 +999000 ekin = 0.190992053959209 | erot = 0.320462575794744 | epot = -15.1289686644103 | etot = -14.6175140346563 +1000000 ekin = 0.179708146665587 | erot = 0.311553394428757 | epot = -15.1087755756882 | etot = -14.6175140345938 + 1000000 0.013311715 -1.5443684 0.033490821 -1.4929067 -3.7544839e-05 +Loop time of 28.9854 on 4 procs for 1000000 steps with 10 atoms + +Performance: 29808.075 tau/day, 34500.086 timesteps/s +96.6% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.85571 | 9.8341 | 18.111 | 228.8 | 33.93 +Bond | 0.12393 | 0.38078 | 0.62324 | 32.7 | 1.31 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 2.795 | 3.6269 | 4.4228 | 30.4 | 12.51 +Output | 1.8e-05 | 2.575e-05 | 2.9e-05 | 0.0 | 0.00 +Modify | 0.24721 | 1.1083 | 1.9206 | 64.1 | 3.82 +Other | | 14.04 | | | 48.42 + +Nlocal: 2.5 ave 5 max 0 min +Histogram: 1 0 1 0 0 0 0 0 1 1 +Nghost: 7.5 ave 10 max 5 min +Histogram: 1 0 1 0 0 0 0 0 1 1 +Neighs: 18.5 ave 35 max 0 min +Histogram: 1 0 1 0 0 0 0 0 1 1 + +Total # of neighbors = 74 +Ave neighs/atom = 7.4 +Ave special neighs/atom = 3.6 +Neighbor list builds = 0 +Dangerous builds = 0 + +#write_restart config.${number}.* +Total wall time: 0:00:28 diff --git a/examples/USER/cgdna/examples/oxDNA2/duplex1/log.27Nov18.duplex1.g++.1 b/examples/USER/cgdna/examples/oxDNA2/duplex1/log.27Nov18.duplex1.g++.1 deleted file mode 100644 index 2c09a4f99d..0000000000 --- a/examples/USER/cgdna/examples/oxDNA2/duplex1/log.27Nov18.duplex1.g++.1 +++ /dev/null @@ -1,178 +0,0 @@ -LAMMPS (27 Nov 2018) - 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 - -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 oxdna2/fene -bond_coeff * 2.0 0.25 0.7564 - -# oxDNA pair interactions -pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh -pair_coeff * * oxdna2/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 -pair_coeff * * oxdna2/stk seqav 0.1 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 * * oxdna2/hbond seqav 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 oxdna2/hbond seqav 1.0678 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 oxdna2/hbond seqav 1.0678 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 * * oxdna2/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 * * oxdna2/coaxstk 58.5 0.4 0.6 0.22 0.58 2.0 2.891592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 40.0 3.116592653589793 -pair_coeff * * oxdna2/dh 0.1 1.0 0.815 - -# NVE ensemble -fix 1 all nve/dot -#fix 1 all nve/dotc/langevin 0.1 0.1 0.03 457145 angmom 10 -#fix 1 all nve/asphere -#fix 2 all langevin 0.1 0.1 0.03 457145 angmom 10 - -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 = ${etot}" screen yes -fix 5 all print 1000 "$(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_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 10000 -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 2.6274 - ghost atom cutoff = 2.6274 - binsize = 1.3137, bins = 31 31 31 - 6 neighbor lists, perpetual/occasional/extra = 6 0 0 - (1) pair oxdna2/excv, perpetual - attributes: half, newton off - pair build: half/bin/newtoff - stencil: half/bin/3d/newtoff - bin: standard - (2) pair oxdna2/stk, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (3) pair oxdna2/hbond, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (4) pair oxdna2/xstk, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (5) pair oxdna2/coaxstk, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (6) pair oxdna2/dh, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none -Per MPI rank memory allocation (min/avg/max) = 3.023 | 3.023 | 3.023 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 0 -1.4712768 0.009525411 -1.4617514 -5.8922361e-05 -1000 ekin = 0.00113086229080528 | erot = 0.0043101016040658 | epot = -14.6229549982368 | etot = -14.617514034342 -2000 ekin = 0.0044853322434243 | erot = 0.0171407706505008 | epot = -14.6391401372615 | etot = -14.6175140343675 -3000 ekin = 0.00995035259649284 | erot = 0.0381961780846485 | epot = -14.6656605650904 | etot = -14.6175140344093 -4000 ekin = 0.0173418024862054 | erot = 0.0669935184860634 | epot = -14.7018493554381 | etot = -14.6175140344659 -5000 ekin = 0.0264109356286075 | erot = 0.102878288094517 | epot = -14.7468032582586 | etot = -14.6175140345355 -6000 ekin = 0.0368533113591442 | erot = 0.14504542056987 | epot = -14.7994127665447 | etot = -14.6175140346157 -7000 ekin = 0.0483200640564843 | erot = 0.19256586251551 | epot = -14.8583999612756 | etot = -14.6175140347036 -8000 ekin = 0.0604312317605998 | erot = 0.24441787013151 | epot = -14.9223631366883 | etot = -14.6175140347962 -9000 ekin = 0.0727907119671751 | erot = 0.299521949931843 | epot = -14.989826696789 | etot = -14.6175140348899 -10000 ekin = 0.0850022498875221 | erot = 0.356777997217908 | epot = -15.0592942820869 | etot = -14.6175140349815 - 10000 0.006296463 -1.5144685 0.0085391004 -1.4974292 -0.00010794792 -Loop time of 0.149406 on 1 procs for 10000 steps with 10 atoms - -Performance: 57828.835 tau/day, 66931.522 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 | 0.11971 | 0.11971 | 0.11971 | 0.0 | 80.12 -Bond | 0.0051196 | 0.0051196 | 0.0051196 | 0.0 | 3.43 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.0013614 | 0.0013614 | 0.0013614 | 0.0 | 0.91 -Output | 5.0068e-06 | 5.0068e-06 | 5.0068e-06 | 0.0 | 0.00 -Modify | 0.018941 | 0.018941 | 0.018941 | 0.0 | 12.68 -Other | | 0.004268 | | | 2.86 - -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: 45 ave 45 max 45 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 45 -Ave neighs/atom = 4.5 -Ave special neighs/atom = 3.6 -Neighbor list builds = 0 -Dangerous builds = 0 - -#write_restart config.${number}.* -Total wall time: 0:00:00 diff --git a/examples/USER/cgdna/examples/oxDNA2/duplex1/log.27Nov18.duplex1.g++.4 b/examples/USER/cgdna/examples/oxDNA2/duplex1/log.27Nov18.duplex1.g++.4 deleted file mode 100644 index a326248cdb..0000000000 --- a/examples/USER/cgdna/examples/oxDNA2/duplex1/log.27Nov18.duplex1.g++.4 +++ /dev/null @@ -1,178 +0,0 @@ -LAMMPS (27 Nov 2018) - 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 - -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 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 oxdna2/fene -bond_coeff * 2.0 0.25 0.7564 - -# oxDNA pair interactions -pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh -pair_coeff * * oxdna2/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 -pair_coeff * * oxdna2/stk seqav 0.1 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 * * oxdna2/hbond seqav 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 oxdna2/hbond seqav 1.0678 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 oxdna2/hbond seqav 1.0678 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 * * oxdna2/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 * * oxdna2/coaxstk 58.5 0.4 0.6 0.22 0.58 2.0 2.891592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 40.0 3.116592653589793 -pair_coeff * * oxdna2/dh 0.1 1.0 0.815 - -# NVE ensemble -fix 1 all nve/dot -#fix 1 all nve/dotc/langevin 0.1 0.1 0.03 457145 angmom 10 -#fix 1 all nve/asphere -#fix 2 all langevin 0.1 0.1 0.03 457145 angmom 10 - -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 = ${etot}" screen yes -fix 5 all print 1000 "$(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_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 10000 -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 2.6274 - ghost atom cutoff = 2.6274 - binsize = 1.3137, bins = 31 31 31 - 6 neighbor lists, perpetual/occasional/extra = 6 0 0 - (1) pair oxdna2/excv, perpetual - attributes: half, newton off - pair build: half/bin/newtoff - stencil: half/bin/3d/newtoff - bin: standard - (2) pair oxdna2/stk, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (3) pair oxdna2/hbond, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (4) pair oxdna2/xstk, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (5) pair oxdna2/coaxstk, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (6) pair oxdna2/dh, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none -Per MPI rank memory allocation (min/avg/max) = 7.652 | 7.834 | 8.016 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 0 -1.4712768 0.009525411 -1.4617514 -5.8922361e-05 -1000 ekin = 0.00113086229080478 | erot = 0.00431010160406708 | epot = -14.6229549982368 | etot = -14.617514034342 -2000 ekin = 0.00448533224342286 | erot = 0.0171407706505013 | epot = -14.6391401372615 | etot = -14.6175140343675 -3000 ekin = 0.0099503525964896 | erot = 0.0381961780846438 | epot = -14.6656605650904 | etot = -14.6175140344093 -4000 ekin = 0.0173418024861991 | erot = 0.0669935184860479 | epot = -14.7018493554381 | etot = -14.6175140344659 -5000 ekin = 0.0264109356285965 | erot = 0.102878288094482 | epot = -14.7468032582586 | etot = -14.6175140345355 -6000 ekin = 0.0368533113591268 | erot = 0.145045420569809 | epot = -14.7994127665446 | etot = -14.6175140346156 -7000 ekin = 0.0483200640564584 | erot = 0.192565862515413 | epot = -14.8583999612755 | etot = -14.6175140347036 -8000 ekin = 0.0604312317605635 | erot = 0.24441787013137 | epot = -14.9223631366881 | etot = -14.6175140347962 -9000 ekin = 0.072790711967127 | erot = 0.299521949931654 | epot = -14.9898266967887 | etot = -14.6175140348899 -10000 ekin = 0.0850022498874609 | erot = 0.356777997217666 | epot = -15.0592942820866 | etot = -14.6175140349815 - 10000 0.006296463 -1.5144685 0.0085391004 -1.4974292 -0.00010794792 -Loop time of 0.14583 on 4 procs for 10000 steps with 10 atoms - -Performance: 59247.054 tau/day, 68572.979 timesteps/s -97.5% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.0034175 | 0.055587 | 0.10059 | 17.9 | 38.12 -Bond | 0.00064635 | 0.002131 | 0.0035357 | 2.5 | 1.46 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.014538 | 0.014932 | 0.015271 | 0.2 | 10.24 -Output | 5.7459e-05 | 5.7697e-05 | 5.7936e-05 | 0.0 | 0.04 -Modify | 0.0012829 | 0.0063873 | 0.011321 | 5.2 | 4.38 -Other | | 0.06674 | | | 45.76 - -Nlocal: 2.5 ave 5 max 0 min -Histogram: 1 0 1 0 0 0 0 0 1 1 -Nghost: 7.5 ave 10 max 5 min -Histogram: 1 0 1 0 0 0 0 0 1 1 -Neighs: 18.5 ave 35 max 0 min -Histogram: 1 0 1 0 0 0 0 0 1 1 - -Total # of neighbors = 74 -Ave neighs/atom = 7.4 -Ave special neighs/atom = 3.6 -Neighbor list builds = 0 -Dangerous builds = 0 - -#write_restart config.${number}.* -Total wall time: 0:00:00 diff --git a/examples/USER/cgdna/examples/oxDNA2/duplex2/data.duplex2 b/examples/USER/cgdna/examples/oxDNA2/duplex2/data.duplex2 index 6547def910..72872d431a 100644 --- a/examples/USER/cgdna/examples/oxDNA2/duplex2/data.duplex2 +++ b/examples/USER/cgdna/examples/oxDNA2/duplex2/data.duplex2 @@ -38,7 +38,7 @@ Atoms 15 3 4.860249842674773e-01 3.518234140414733e-01 3.897628551303119e-01 2 1 1 16 4 5.999999999999995e-01 -3.330669073875470e-17 -3.330669073875470e-16 2 1 1 -# Atom-ID, translational, rotational velocity +# Atom-ID, translational velocity, angular momentum Velocities 1 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 diff --git a/examples/USER/cgdna/examples/oxDNA2/duplex2/in.duplex2 b/examples/USER/cgdna/examples/oxDNA2/duplex2/in.duplex2 index 3d4393e09b..3850dfcedf 100644 --- a/examples/USER/cgdna/examples/oxDNA2/duplex2/in.duplex2 +++ b/examples/USER/cgdna/examples/oxDNA2/duplex2/in.duplex2 @@ -1,7 +1,7 @@ variable number equal 2 variable ofreq equal 1000 variable efreq equal 1000 - +variable T equal 0.1 units lj dimension 3 @@ -30,19 +30,19 @@ bond_coeff * 2.0 0.25 0.7564 # oxDNA pair interactions pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh pair_coeff * * oxdna2/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 -pair_coeff * * oxdna2/stk seqav 0.1 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 * * oxdna2/stk seqav ${T} 1.3523 2.6717 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 * * oxdna2/hbond seqav 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 oxdna2/hbond seqav 1.0678 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 oxdna2/hbond seqav 1.0678 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 * * oxdna2/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 * * oxdna2/coaxstk 58.5 0.4 0.6 0.22 0.58 2.0 2.891592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 40.0 3.116592653589793 -pair_coeff * * oxdna2/dh 0.1 1.0 0.815 +pair_coeff * * oxdna2/dh ${T} 1.0 0.815 # NVE ensemble #fix 1 all nve/dot -fix 1 all nve/dotc/langevin 0.1 0.1 0.03 457145 angmom 10 +fix 1 all nve/dotc/langevin ${T} ${T} 0.03 457145 angmom 10 #fix 1 all nve/asphere -#fix 2 all langevin 0.1 0.1 0.03 457145 angmom 10 +#fix 2 all langevin ${T} ${T} 0.03 457145 angmom 10 timestep 1e-5 @@ -73,6 +73,6 @@ fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${e #dump_modify out sort id #dump_modify out format line "%d %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le" -run 10000 +run 1000000 #write_restart config.${number}.* diff --git a/examples/USER/cgdna/examples/oxDNA2/duplex2/log.18Jun19.duplex2.g++.1 b/examples/USER/cgdna/examples/oxDNA2/duplex2/log.18Jun19.duplex2.g++.1 new file mode 100644 index 0000000000..e4478a8942 --- /dev/null +++ b/examples/USER/cgdna/examples/oxDNA2/duplex2/log.18Jun19.duplex2.g++.1 @@ -0,0 +1,1173 @@ +LAMMPS (18 Jun 2019) +variable number equal 2 +variable ofreq equal 1000 +variable efreq equal 1000 +variable T equal 0.1 +units lj + +dimension 3 + +newton off + +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 + special bonds CPU = 0.000103 secs + read_data CPU = 0.00215 secs + +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 oxdna2/fene +bond_coeff * 2.0 0.25 0.7564 + +# oxDNA pair interactions +pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh +pair_coeff * * oxdna2/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 +pair_coeff * * oxdna2/stk seqav ${T} 1.3523 2.6717 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 * * oxdna2/stk seqav 0.1 1.3523 2.6717 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 * * oxdna2/hbond seqav 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 oxdna2/hbond seqav 1.0678 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 oxdna2/hbond seqav 1.0678 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 * * oxdna2/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 * * oxdna2/coaxstk 58.5 0.4 0.6 0.22 0.58 2.0 2.891592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 40.0 3.116592653589793 +pair_coeff * * oxdna2/dh ${T} 1.0 0.815 +pair_coeff * * oxdna2/dh 0.1 1.0 0.815 + +# NVE ensemble +#fix 1 all nve/dot +fix 1 all nve/dotc/langevin ${T} ${T} 0.03 457145 angmom 10 +fix 1 all nve/dotc/langevin 0.1 ${T} 0.03 457145 angmom 10 +fix 1 all nve/dotc/langevin 0.1 0.1 0.03 457145 angmom 10 +#fix 1 all nve/asphere +#fix 2 all langevin ${T} ${T} 0.03 457145 angmom 10 + +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 = ${etot}" screen yes +fix 5 all print 1000 "$(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_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 = 2.6274 + ghost atom cutoff = 2.6274 + binsize = 1.3137, bins = 31 31 31 + 6 neighbor lists, perpetual/occasional/extra = 6 0 0 + (1) pair oxdna2/excv, perpetual + attributes: half, newton off + pair build: half/bin/newtoff + stencil: half/bin/3d/newtoff + bin: standard + (2) pair oxdna2/stk, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (3) pair oxdna2/hbond, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (4) pair oxdna2/xstk, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (5) pair oxdna2/coaxstk, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (6) pair oxdna2/dh, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 3.025 | 3.025 | 3.025 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0 -1.5358787 0.0096742456 -1.5262045 1.0127369e-05 +1000 ekin = 1.54282272464468 | erot = 1.71757897250772 | epot = -24.4403527731341 | etot = -21.1799510759817 +2000 ekin = 1.86109566690716 | erot = 1.93804145796026 | epot = -24.3759816748265 | etot = -20.5768445499591 +3000 ekin = 2.68769182431188 | erot = 2.14559269500086 | epot = -24.2916556822451 | etot = -19.4583711629324 +4000 ekin = 2.04710303757243 | erot = 1.48774072590987 | epot = -24.190371461807 | etot = -20.6555276983247 +5000 ekin = 1.77654023802719 | erot = 2.53418650522101 | epot = -24.1246365663843 | etot = -19.8139098231361 +6000 ekin = 3.12253137872527 | erot = 2.04028266818831 | epot = -24.0491248750916 | etot = -18.8863108281781 +7000 ekin = 3.22418765752177 | erot = 2.72037570174022 | epot = -23.9458569915548 | etot = -18.0012936322928 +8000 ekin = 2.83204202112963 | erot = 2.67060276413776 | epot = -23.9211291529766 | etot = -18.4184843677092 +9000 ekin = 2.69585642754481 | erot = 2.59559820250212 | epot = -23.8340823338302 | etot = -18.5426277037833 +10000 ekin = 2.66058119525512 | erot = 1.95965933336077 | epot = -23.7132443170725 | etot = -19.0930037884567 +11000 ekin = 2.34346978235591 | erot = 2.0608750207871 | epot = -23.5779637301072 | etot = -19.1736189269642 +12000 ekin = 2.71430148816282 | erot = 2.08352509995717 | epot = -23.4639027443831 | etot = -18.6660761562631 +13000 ekin = 2.61978682102879 | erot = 2.37135270083347 | epot = -23.3602247027812 | etot = -18.3690851809189 +14000 ekin = 3.07648218347461 | erot = 2.513719767243 | epot = -23.2345584968309 | etot = -17.6443565461133 +15000 ekin = 2.98155804409324 | erot = 1.87766202539412 | epot = -23.0833749664029 | etot = -18.2241548969156 +16000 ekin = 2.18215330648447 | erot = 2.12621179836828 | epot = -22.9601160092383 | etot = -18.6517509043856 +17000 ekin = 1.85636180329758 | erot = 2.31208745603367 | epot = -22.8022922969143 | etot = -18.633843037583 +18000 ekin = 2.26768559168017 | erot = 1.2389450409061 | epot = -22.668242963885 | etot = -19.1616123312987 +19000 ekin = 2.41605854545852 | erot = 2.44791952321404 | epot = -22.5387095337131 | etot = -17.6747314650405 +20000 ekin = 2.51175765558337 | erot = 2.15047735899709 | epot = -22.3909493829452 | etot = -17.7287143683647 +21000 ekin = 2.9915110961596 | erot = 2.41132105778464 | epot = -22.5047205397251 | etot = -17.1018883857809 +22000 ekin = 3.06067007914886 | erot = 1.83986675392832 | epot = -22.6049739626141 | etot = -17.7044371295369 +23000 ekin = 2.66061083480474 | erot = 2.22251362834379 | epot = -22.5979829967718 | etot = -17.7148585336233 +24000 ekin = 2.65745533322327 | erot = 2.79344397300952 | epot = -22.5688422615674 | etot = -17.1179429553346 +25000 ekin = 2.30064465907917 | erot = 2.20975367009042 | epot = -22.5633453862602 | etot = -18.0529470570906 +26000 ekin = 1.6282588103248 | erot = 2.51914272742421 | epot = -22.6015006270016 | etot = -18.4540990892526 +27000 ekin = 1.76021840072103 | erot = 3.70719293889859 | epot = -22.6409357152274 | etot = -17.1735243756077 +28000 ekin = 2.28064774169505 | erot = 2.34192414128161 | epot = -22.7124772012735 | etot = -18.0899053182968 +29000 ekin = 2.05883865245349 | erot = 1.85387249117169 | epot = -22.7242388348361 | etot = -18.811527691211 +30000 ekin = 2.41090888362676 | erot = 1.86304539977924 | epot = -22.6876650006964 | etot = -18.4137107172904 +31000 ekin = 2.76955959719985 | erot = 2.74117025737249 | epot = -22.6962463526981 | etot = -17.1855164981257 +32000 ekin = 2.08562644954365 | erot = 2.81609166367558 | epot = -22.7309387973059 | etot = -17.8292206840867 +33000 ekin = 2.08306771838837 | erot = 3.6412168312574 | epot = -22.671701882331 | etot = -16.9474173326852 +34000 ekin = 2.32648544880974 | erot = 3.09480128654123 | epot = -22.5637155764017 | etot = -17.1424288410507 +35000 ekin = 2.32492461599899 | erot = 2.02549181832456 | epot = -22.4811871522455 | etot = -18.1307707179219 +36000 ekin = 1.9160219633488 | erot = 1.97655634076097 | epot = -22.3849871062612 | etot = -18.4924088021514 +37000 ekin = 1.57338784336504 | erot = 2.62872199467344 | epot = -22.3528406869297 | etot = -18.1507308488912 +38000 ekin = 2.21547906806797 | erot = 2.89630123965964 | epot = -22.3056616105138 | etot = -17.1938813027862 +39000 ekin = 2.55049061085212 | erot = 2.46486573403212 | epot = -22.2602280028032 | etot = -17.244871657919 +40000 ekin = 2.25628181110086 | erot = 1.87515483835113 | epot = -22.2878959489406 | etot = -18.1564592994886 +41000 ekin = 2.46478791133629 | erot = 2.50742704532316 | epot = -22.3614598606398 | etot = -17.3892449039804 +42000 ekin = 2.69217693496336 | erot = 2.04021031621289 | epot = -22.3505245167544 | etot = -17.6181372655782 +43000 ekin = 2.40211339309477 | erot = 1.6668978842528 | epot = -22.353509525279 | etot = -18.2844982479314 +44000 ekin = 2.30891568897327 | erot = 2.40213237626172 | epot = -22.3871831090405 | etot = -17.6761350438055 +45000 ekin = 1.83275065976638 | erot = 2.26068140262528 | epot = -22.4994702091406 | etot = -18.406038146749 +46000 ekin = 1.97585087518641 | erot = 3.0186371421683 | epot = -22.4902643909032 | etot = -17.4957763735485 +47000 ekin = 1.30702141485601 | erot = 1.99592830992523 | epot = -22.4679405795691 | etot = -19.1649908547879 +48000 ekin = 2.58893650014613 | erot = 1.90050780837457 | epot = -22.5072015009757 | etot = -18.017757192455 +49000 ekin = 2.30293607053961 | erot = 2.71885537559561 | epot = -22.5026363414396 | etot = -17.4808448953044 +50000 ekin = 2.47053682632632 | erot = 3.4216531112208 | epot = -22.415032340787 | etot = -16.5228424032399 +51000 ekin = 2.70972992123879 | erot = 1.4301791663753 | epot = -22.3056750708571 | etot = -18.165765983243 +52000 ekin = 3.01390456844682 | erot = 1.97787470370191 | epot = -22.2827481318966 | etot = -17.2909688597479 +53000 ekin = 2.43796472406694 | erot = 4.25598325759163 | epot = -22.2611961774508 | etot = -15.5672481957922 +54000 ekin = 2.47286167616923 | erot = 2.3677730007818 | epot = -22.243519577301 | etot = -17.40288490035 +55000 ekin = 2.25994505035907 | erot = 1.91872181759988 | epot = -22.2996523252175 | etot = -18.1209854572585 +56000 ekin = 2.3461223108806 | erot = 2.20461695689782 | epot = -22.370356062429 | etot = -17.8196167946505 +57000 ekin = 2.51587877543148 | erot = 2.87451767129977 | epot = -22.4723343857415 | etot = -17.0819379390103 +58000 ekin = 2.49925674722554 | erot = 2.80569508565646 | epot = -22.5303780310556 | etot = -17.2254261981736 +59000 ekin = 2.75080755995156 | erot = 2.17181245800364 | epot = -22.5861118023788 | etot = -17.6634917844236 +60000 ekin = 3.2849676836621 | erot = 1.98487748777051 | epot = -22.5789662701264 | etot = -17.3091210986938 +61000 ekin = 2.4147550327795 | erot = 1.80972454908232 | epot = -22.5207352876114 | etot = -18.2962557057495 +62000 ekin = 2.82665653061546 | erot = 1.68517769072779 | epot = -22.4078181490349 | etot = -17.8959839276917 +63000 ekin = 3.70002607874218 | erot = 1.92704686824234 | epot = -22.2626867402007 | etot = -16.6356137932161 +64000 ekin = 3.61736288982706 | erot = 3.03600982585025 | epot = -22.2659045523542 | etot = -15.6125318366769 +65000 ekin = 3.40363639902008 | erot = 3.89044870099903 | epot = -22.2274777177663 | etot = -14.9333926177472 +66000 ekin = 2.94418257190202 | erot = 2.45963190668857 | epot = -22.1363667635561 | etot = -16.7325522849655 +67000 ekin = 2.60477940218663 | erot = 2.10479080523513 | epot = -22.038362895265 | etot = -17.3287926878432 +68000 ekin = 2.57158327795866 | erot = 2.46431755410219 | epot = -22.0244560205645 | etot = -16.9885551885036 +69000 ekin = 2.43845102321476 | erot = 2.85996177461682 | epot = -22.0620804569545 | etot = -16.7636676591229 +70000 ekin = 3.08348233524936 | erot = 2.49640850205841 | epot = -22.1433186271748 | etot = -16.563427789867 +71000 ekin = 2.5576093427884 | erot = 2.50957641127969 | epot = -22.2697187660694 | etot = -17.2025330120013 +72000 ekin = 1.7831483145096 | erot = 2.52806261120156 | epot = -22.3815818044114 | etot = -18.0703708787002 +73000 ekin = 1.86053585113659 | erot = 2.3350857968737 | epot = -22.4387359493251 | etot = -18.2431143013148 +74000 ekin = 3.14016175467449 | erot = 2.13186507521504 | epot = -22.447062887188 | etot = -17.1750360572984 +75000 ekin = 2.60368665360454 | erot = 2.18680067560206 | epot = -22.4438479629936 | etot = -17.653360633787 +76000 ekin = 1.9633244939079 | erot = 1.96057322365503 | epot = -22.4704022140376 | etot = -18.5465044964747 +77000 ekin = 2.09841107775422 | erot = 2.1471460143176 | epot = -22.4970899098551 | etot = -18.2515328177832 +78000 ekin = 2.49484391610508 | erot = 2.50538853212234 | epot = -22.4472882748805 | etot = -17.4470558266531 +79000 ekin = 3.10058476014063 | erot = 2.47637061915656 | epot = -22.3558276087081 | etot = -16.7788722294109 +80000 ekin = 2.52610159631253 | erot = 1.89085194000216 | epot = -22.2951000287249 | etot = -17.8781464924102 +81000 ekin = 2.34286765202483 | erot = 2.2376810918426 | epot = -22.2933034850974 | etot = -17.71275474123 +82000 ekin = 1.55517061572748 | erot = 2.02195112736337 | epot = -22.2470532436032 | etot = -18.6699315005123 +83000 ekin = 2.27421747802727 | erot = 3.34135950792192 | epot = -22.2406089881454 | etot = -16.6250320021963 +84000 ekin = 2.91603956429582 | erot = 2.09861057599124 | epot = -22.2305865946953 | etot = -17.2159364544083 +85000 ekin = 3.17172070756641 | erot = 2.91883241347319 | epot = -22.2381339647476 | etot = -16.147580843708 +86000 ekin = 3.48918734688943 | erot = 2.79711547316344 | epot = -22.2890012778608 | etot = -16.0026984578079 +87000 ekin = 3.648834525211 | erot = 2.30637362835037 | epot = -22.2817018896603 | etot = -16.3264937360989 +88000 ekin = 3.16156585935194 | erot = 2.24503314085539 | epot = -22.2225172277202 | etot = -16.8159182275129 +89000 ekin = 3.32092350591891 | erot = 1.79966969251215 | epot = -22.1549711261911 | etot = -17.03437792776 +90000 ekin = 2.41383485147934 | erot = 2.22694238351369 | epot = -21.9352492588881 | etot = -17.294472023895 +91000 ekin = 1.87769980964557 | erot = 2.50898156232204 | epot = -21.766796868726 | etot = -17.3801154967584 +92000 ekin = 2.06420930396832 | erot = 2.23853979300919 | epot = -21.6902828653619 | etot = -17.3875337683844 +93000 ekin = 1.94960374605101 | erot = 3.00245663654886 | epot = -21.6771969695753 | etot = -16.7251365869754 +94000 ekin = 2.07633340602167 | erot = 3.38669471112637 | epot = -21.7794316475531 | etot = -16.3164035304051 +95000 ekin = 2.09307446139111 | erot = 2.0811295310408 | epot = -21.9165143849258 | etot = -17.7423103924939 +96000 ekin = 2.66782345206074 | erot = 1.87453507536254 | epot = -21.9748225431664 | etot = -17.4324640157432 +97000 ekin = 1.93962158410337 | erot = 2.81228342262069 | epot = -22.0301811391172 | etot = -17.2782761323932 +98000 ekin = 1.98651083318125 | erot = 2.05358325550364 | epot = -22.1050988415859 | etot = -18.065004752901 +99000 ekin = 2.50729461715162 | erot = 3.55227490812968 | epot = -22.2148658268239 | etot = -16.1552963015426 +100000 ekin = 1.87954195221303 | erot = 2.38994009743578 | epot = -22.3826768493088 | etot = -18.11319479966 +101000 ekin = 1.66917867676911 | erot = 3.61296864361924 | epot = -22.4122779848186 | etot = -17.1301306644303 +102000 ekin = 1.63707836649616 | erot = 3.33958463197985 | epot = -22.3664797586262 | etot = -17.3898167601502 +103000 ekin = 2.00216132457488 | erot = 2.34409134088738 | epot = -22.338100531932 | etot = -17.9918478664698 +104000 ekin = 2.03704734920245 | erot = 2.74903331701925 | epot = -22.3478074938274 | etot = -17.5617268276057 +105000 ekin = 1.85601249652044 | erot = 2.00020228548217 | epot = -22.2937670136133 | etot = -18.4375522316107 +106000 ekin = 1.70582694215149 | erot = 1.90992656339968 | epot = -22.3252996603125 | etot = -18.7095461547614 +107000 ekin = 2.61183521416777 | erot = 1.56756438600251 | epot = -22.3815585845482 | etot = -18.2021589843779 +108000 ekin = 2.13345133147477 | erot = 2.1967764492834 | epot = -22.2873637709221 | etot = -17.9571359901639 +109000 ekin = 2.23517703897427 | erot = 2.12289589403282 | epot = -22.1519605830327 | etot = -17.7938876500256 +110000 ekin = 1.66340581480182 | erot = 2.52573727214601 | epot = -22.1681066766204 | etot = -17.9789635896725 +111000 ekin = 2.28529122032929 | erot = 2.24044883756493 | epot = -22.1711980210611 | etot = -17.6454579631669 +112000 ekin = 2.60405127944181 | erot = 2.43646974545776 | epot = -22.1582164438795 | etot = -17.11769541898 +113000 ekin = 2.40208651796091 | erot = 3.06270264515793 | epot = -22.1587051510952 | etot = -16.6939159879764 +114000 ekin = 2.34302229470158 | erot = 2.30426477746864 | epot = -22.1439772736805 | etot = -17.4966902015103 +115000 ekin = 1.69616053999229 | erot = 3.11049212247371 | epot = -22.1736739038021 | etot = -17.3670212413361 +116000 ekin = 1.51961045217859 | erot = 2.22203808801726 | epot = -22.2355447345615 | etot = -18.4938961943657 +117000 ekin = 1.69355164638512 | erot = 2.33913072714747 | epot = -22.2671845473364 | etot = -18.2345021738038 +118000 ekin = 2.1960991163694 | erot = 2.33815079858085 | epot = -22.2453229868293 | etot = -17.7110730718791 +119000 ekin = 2.55982892523823 | erot = 2.47378749563683 | epot = -22.2824155531543 | etot = -17.2487991322793 +120000 ekin = 1.76091001620491 | erot = 2.1741296357231 | epot = -22.2369948282136 | etot = -18.3019551762855 +121000 ekin = 2.80671234452976 | erot = 2.30128219469303 | epot = -22.2260257995407 | etot = -17.1180312603179 +122000 ekin = 3.23136903340218 | erot = 3.30036165167127 | epot = -22.2515019863338 | etot = -15.7197713012603 +123000 ekin = 2.8561114897291 | erot = 3.24294818442618 | epot = -22.2018342366988 | etot = -16.1027745625435 +124000 ekin = 2.14842162472016 | erot = 2.7693802805091 | epot = -22.0303368839078 | etot = -17.1125349786785 +125000 ekin = 1.83317468651689 | erot = 1.37271219749613 | epot = -21.8885764971633 | etot = -18.6826896131502 +126000 ekin = 2.45181092117661 | erot = 3.08753876167365 | epot = -21.8912653158441 | etot = -16.3519156329938 +127000 ekin = 2.39800706812202 | erot = 2.35255982488708 | epot = -21.8786845575463 | etot = -17.1281176645372 +128000 ekin = 2.72073389273301 | erot = 1.81206134758344 | epot = -21.8246886433981 | etot = -17.2918934030816 +129000 ekin = 2.76648233159587 | erot = 2.90133130407443 | epot = -21.9103698595755 | etot = -16.2425562239052 +130000 ekin = 3.26919771496399 | erot = 2.56804213542044 | epot = -22.0468205769693 | etot = -16.2095807265849 +131000 ekin = 2.65797021501453 | erot = 2.51912811588696 | epot = -22.1046945041584 | etot = -16.9275961732569 +132000 ekin = 2.60615175826329 | erot = 3.39821871959342 | epot = -22.1393658191679 | etot = -16.1349953413112 +133000 ekin = 2.01702653257964 | erot = 2.88164356754679 | epot = -22.1083395633022 | etot = -17.2096694631758 +134000 ekin = 1.62732528940444 | erot = 1.66916296573806 | epot = -22.0617984863721 | etot = -18.7653102312296 +135000 ekin = 2.44472224525446 | erot = 2.12100291286044 | epot = -22.0290071826116 | etot = -17.4632820244967 +136000 ekin = 2.29361895961086 | erot = 3.04813516280966 | epot = -21.9240579822781 | etot = -16.5823038598575 +137000 ekin = 2.71943103843212 | erot = 2.46250134466529 | epot = -21.759346222065 | etot = -16.5774138389676 +138000 ekin = 3.29026615453928 | erot = 1.74005246857097 | epot = -21.7424803627639 | etot = -16.7121617396537 +139000 ekin = 2.76078280183931 | erot = 1.72093988964439 | epot = -21.8915740702781 | etot = -17.4098513787944 +140000 ekin = 2.72717929836212 | erot = 2.46093572161851 | epot = -21.9730696792527 | etot = -16.784954659272 +141000 ekin = 2.79178566984556 | erot = 2.45152416051809 | epot = -21.9760531770405 | etot = -16.7327433466769 +142000 ekin = 3.51808959230238 | erot = 3.47662361887462 | epot = -21.9144706671159 | etot = -14.9197574559389 +143000 ekin = 2.56674276565954 | erot = 2.02320192154355 | epot = -21.887847774869 | etot = -17.2979030876659 +144000 ekin = 3.71876753045239 | erot = 3.03518010984555 | epot = -21.8693810552709 | etot = -15.115433414973 +145000 ekin = 3.61067898932004 | erot = 2.70461629179152 | epot = -21.7768865247848 | etot = -15.4615912436733 +146000 ekin = 3.85672431702576 | erot = 2.48360222237068 | epot = -21.7383083831155 | etot = -15.3979818437191 +147000 ekin = 3.26264642879795 | erot = 2.07790943830875 | epot = -21.612808589745 | etot = -16.2722527226383 +148000 ekin = 2.49411629896921 | erot = 1.64570933977901 | epot = -21.3601881264357 | etot = -17.2203624876875 +149000 ekin = 2.73353556199719 | erot = 2.27529903215971 | epot = -21.180923940444 | etot = -16.1720893462871 +150000 ekin = 2.6282457385967 | erot = 2.90058901460194 | epot = -21.0864924194498 | etot = -15.5576576662512 +151000 ekin = 2.07954165316093 | erot = 2.1164125590575 | epot = -20.9951076802445 | etot = -16.7991534680261 +152000 ekin = 2.41868973763601 | erot = 2.60413735099777 | epot = -20.8520585412647 | etot = -15.8292314526309 +153000 ekin = 2.12569822788918 | erot = 2.25674944787518 | epot = -20.8874716791535 | etot = -16.5050240033891 +154000 ekin = 2.34486280100484 | erot = 2.61050919353092 | epot = -20.9924730886396 | etot = -16.0371010941038 +155000 ekin = 2.06912274657395 | erot = 3.0299583491991 | epot = -21.0207700832301 | etot = -15.921688987457 +156000 ekin = 2.03235057930374 | erot = 3.18386486882217 | epot = -20.8574059636368 | etot = -15.6411905155109 +157000 ekin = 2.3579061324469 | erot = 1.91132393217369 | epot = -20.8256173876826 | etot = -16.556387323062 +158000 ekin = 2.17332819176356 | erot = 2.47832446500284 | epot = -20.9206749462161 | etot = -16.2690222894497 +159000 ekin = 2.87139796431922 | erot = 2.29125458595932 | epot = -21.0425793637301 | etot = -15.8799268134516 +160000 ekin = 2.19495281512895 | erot = 2.37206762182712 | epot = -21.12868212155 | etot = -16.5616616845939 +161000 ekin = 2.13209841436583 | erot = 2.44149028746738 | epot = -21.2267263358883 | etot = -16.6531376340551 +162000 ekin = 1.75046056470489 | erot = 2.66847316377717 | epot = -21.2792984888785 | etot = -16.8603647603965 +163000 ekin = 2.22203312194875 | erot = 2.03600602857084 | epot = -21.4244626156303 | etot = -17.1664234651107 +164000 ekin = 2.74926161019501 | erot = 1.42936965542836 | epot = -21.5631783920293 | etot = -17.384547126406 +165000 ekin = 2.66465183950737 | erot = 2.28908630196103 | epot = -21.572272285795 | etot = -16.6185341443266 +166000 ekin = 3.29267065001881 | erot = 2.38564084157004 | epot = -21.5039232020267 | etot = -15.8256117104378 +167000 ekin = 3.03664818915841 | erot = 2.03669674074452 | epot = -21.5747204885882 | etot = -16.5013755586853 +168000 ekin = 3.16556842965113 | erot = 1.85206282714724 | epot = -21.6223493129218 | etot = -16.6047180561234 +169000 ekin = 2.24511985727904 | erot = 2.66889068764969 | epot = -21.5368970033532 | etot = -16.6228864584245 +170000 ekin = 2.43734116474603 | erot = 2.49716986363814 | epot = -21.3912465276853 | etot = -16.4567354993011 +171000 ekin = 1.90620260936893 | erot = 2.39687883544744 | epot = -21.3008997539566 | etot = -16.9978183091402 +172000 ekin = 2.87444998880216 | erot = 3.21713663160875 | epot = -21.2616188758685 | etot = -15.1700322554576 +173000 ekin = 2.74942738368889 | erot = 2.14120450530294 | epot = -21.2850360200821 | etot = -16.3944041310903 +174000 ekin = 2.4529377396394 | erot = 2.23261644076142 | epot = -21.3299047479428 | etot = -16.644350567542 +175000 ekin = 2.84864650053625 | erot = 2.37733794803682 | epot = -21.2943230039461 | etot = -16.068338555373 +176000 ekin = 2.13647755199109 | erot = 1.89602819204849 | epot = -21.3605335602015 | etot = -17.3280278161619 +177000 ekin = 2.57740970525463 | erot = 2.74252419383388 | epot = -21.3306809364134 | etot = -16.0107470373249 +178000 ekin = 1.83680522170069 | erot = 2.5856914127028 | epot = -21.2632846497336 | etot = -16.8407880153301 +179000 ekin = 2.51484018139121 | erot = 2.38459479892641 | epot = -21.325303559771 | etot = -16.4258685794534 +180000 ekin = 1.88523508330591 | erot = 2.46381998482447 | epot = -21.4811020579528 | etot = -17.1320469898224 +181000 ekin = 1.75689043588625 | erot = 3.04324017089631 | epot = -21.474228259015 | etot = -16.6740976522324 +182000 ekin = 1.56534231241504 | erot = 2.04864866727399 | epot = -21.4129540971941 | etot = -17.798963117505 +183000 ekin = 2.00287899563344 | erot = 2.82515065812734 | epot = -21.49258719815 | etot = -16.6645575443892 +184000 ekin = 2.68544625765532 | erot = 2.43626281495748 | epot = -21.6103862218356 | etot = -16.4886771492228 +185000 ekin = 2.99891111533195 | erot = 3.19602779235331 | epot = -21.6822175762628 | etot = -15.4872786685775 +186000 ekin = 3.18195376963592 | erot = 2.43765957688182 | epot = -21.7117512273523 | etot = -16.0921378808346 +187000 ekin = 2.64722090162018 | erot = 3.43145857630564 | epot = -21.6694156065006 | etot = -15.5907361285748 +188000 ekin = 2.8593721905413 | erot = 3.05764002667605 | epot = -21.6129263142805 | etot = -15.6959140970631 +189000 ekin = 2.64258352431382 | erot = 1.81957536948003 | epot = -21.5503774009301 | etot = -17.0882185071363 +190000 ekin = 2.2190608435254 | erot = 1.84740673329965 | epot = -21.5105703637082 | etot = -17.4441027868831 +191000 ekin = 2.27442549063464 | erot = 2.06581774328105 | epot = -21.4485511972947 | etot = -17.108307963379 +192000 ekin = 2.27419285809427 | erot = 3.10822480468651 | epot = -21.4844439428341 | etot = -16.1020262800533 +193000 ekin = 1.95256612457884 | erot = 1.88944690058107 | epot = -21.4719648319093 | etot = -17.6299518067494 +194000 ekin = 2.46290863552507 | erot = 2.02714246570739 | epot = -21.3483686370757 | etot = -16.8583175358433 +195000 ekin = 3.12615833704228 | erot = 2.09882827884293 | epot = -21.2854694780647 | etot = -16.0604828621794 +196000 ekin = 2.70126861243405 | erot = 2.51307250710585 | epot = -21.2052184052664 | etot = -15.9908772857265 +197000 ekin = 2.55113347479427 | erot = 2.07490331769114 | epot = -21.0379488001649 | etot = -16.4119120076795 +198000 ekin = 2.7091171175815 | erot = 1.79542986755821 | epot = -21.0311079948236 | etot = -16.5265610096839 +199000 ekin = 2.57086088527333 | erot = 2.33194065149168 | epot = -21.0448935828999 | etot = -16.1420920461349 +200000 ekin = 2.89149033048946 | erot = 1.42165157230865 | epot = -21.03770919399 | etot = -16.7245672911919 +201000 ekin = 2.68304721320748 | erot = 1.55647352804279 | epot = -21.0368254418007 | etot = -16.7973047005504 +202000 ekin = 2.2656487707054 | erot = 2.24246330836477 | epot = -20.9783437689148 | etot = -16.4702316898446 +203000 ekin = 2.11263799464235 | erot = 2.0311722239375 | epot = -20.9045528293636 | etot = -16.7607426107837 +204000 ekin = 2.10289033168206 | erot = 1.89431766090034 | epot = -20.917707897003 | etot = -16.9204999044206 +205000 ekin = 1.32594040742044 | erot = 2.12787440210413 | epot = -20.9650467335179 | etot = -17.5112319239933 +206000 ekin = 1.37942510627947 | erot = 2.255876437166 | epot = -20.9344799697865 | etot = -17.299178426341 +207000 ekin = 1.89707208497052 | erot = 1.80792832329628 | epot = -21.0372131039119 | etot = -17.3322126956451 +208000 ekin = 1.82394216235567 | erot = 3.24636401083921 | epot = -21.2905133091558 | etot = -16.2202071359609 +209000 ekin = 2.80235035495642 | erot = 2.34817422826193 | epot = -21.4119988544966 | etot = -16.2614742712782 +210000 ekin = 3.17268831077415 | erot = 3.11920168004874 | epot = -21.4880486169942 | etot = -15.1961586261713 +211000 ekin = 2.46911290485391 | erot = 2.09583435351186 | epot = -21.6131156278285 | etot = -17.0481683694628 +212000 ekin = 2.36983963899524 | erot = 1.93490727968814 | epot = -21.6916906588951 | etot = -17.3869437402117 +213000 ekin = 1.90089387455099 | erot = 2.5187405361218 | epot = -21.7688631446424 | etot = -17.3492287339696 +214000 ekin = 1.97453946438608 | erot = 2.49804990679736 | epot = -21.7968032544022 | etot = -17.3242138832188 +215000 ekin = 1.97170537707849 | erot = 3.1720109210939 | epot = -21.7980499435109 | etot = -16.6543336453385 +216000 ekin = 1.89064429395263 | erot = 1.88113651267029 | epot = -21.7625464985643 | etot = -17.9907656919414 +217000 ekin = 2.0626433286583 | erot = 1.95286476791462 | epot = -21.8181895344454 | etot = -17.8026814378725 +218000 ekin = 2.31967181974704 | erot = 1.6896622434335 | epot = -21.7699992955268 | etot = -17.7606652323462 +219000 ekin = 2.46739391618502 | erot = 2.20775453602831 | epot = -21.776978875084 | etot = -17.1018304228706 +220000 ekin = 1.73785505731585 | erot = 3.0372433480804 | epot = -21.7321393101048 | etot = -16.9570409047086 +221000 ekin = 1.778697043089 | erot = 2.7846909329313 | epot = -21.7425830987872 | etot = -17.1791951227669 +222000 ekin = 2.62634865011186 | erot = 2.86077326472522 | epot = -21.7007933593054 | etot = -16.2136714444683 +223000 ekin = 3.04431297723215 | erot = 1.94008328047868 | epot = -21.7188465939138 | etot = -16.734450336203 +224000 ekin = 2.71939424183677 | erot = 2.42480251627533 | epot = -21.6866518782312 | etot = -16.5424551201191 +225000 ekin = 2.02593449761365 | erot = 3.37613250979673 | epot = -21.6919775986917 | etot = -16.2899105912813 +226000 ekin = 2.36496088602628 | erot = 2.39060577783945 | epot = -21.7612411053054 | etot = -17.0056744414397 +227000 ekin = 2.73527371921374 | erot = 2.63040468048003 | epot = -21.8235720454426 | etot = -16.4578936457488 +228000 ekin = 2.09009153610323 | erot = 2.26861924367323 | epot = -21.8859446312141 | etot = -17.5272338514377 +229000 ekin = 1.80131280326501 | erot = 1.7963110804324 | epot = -21.9677974652423 | etot = -18.3701735815449 +230000 ekin = 2.77436270232913 | erot = 2.22792046726092 | epot = -21.9902739646399 | etot = -16.9879907950498 +231000 ekin = 3.15789416871844 | erot = 2.77494856675301 | epot = -21.9771750398138 | etot = -16.0443323043424 +232000 ekin = 1.86920525086143 | erot = 1.70617009970185 | epot = -22.0127465263534 | etot = -18.4373711757901 +233000 ekin = 1.75915660001321 | erot = 1.56505378532405 | epot = -21.9936912811375 | etot = -18.6694808958002 +234000 ekin = 2.33631680564953 | erot = 2.05523369254154 | epot = -21.9151391633044 | etot = -17.5235886651133 +235000 ekin = 1.95729755108493 | erot = 2.52297007842176 | epot = -21.8622583087295 | etot = -17.3819906792228 +236000 ekin = 2.26174488772854 | erot = 1.90926942275389 | epot = -21.8776848863915 | etot = -17.7066705759091 +237000 ekin = 2.48859859508474 | erot = 2.6489237604941 | epot = -21.9479801146397 | etot = -16.8104577590608 +238000 ekin = 2.21074117955686 | erot = 2.74245988956904 | epot = -22.0027094279364 | etot = -17.0495083588105 +239000 ekin = 2.72897236706913 | erot = 2.49153579775713 | epot = -22.0211522435864 | etot = -16.8006440787602 +240000 ekin = 3.10410575629688 | erot = 2.19185039149975 | epot = -21.9285399490843 | etot = -16.6325838012877 +241000 ekin = 3.04659381738443 | erot = 2.65407823399251 | epot = -21.8553999209703 | etot = -16.1547278695933 +242000 ekin = 2.22634814860329 | erot = 2.33710119371497 | epot = -21.778295180705 | etot = -17.2148458383868 +243000 ekin = 1.53739989500925 | erot = 2.804422651144 | epot = -21.7210994015014 | etot = -17.3792768553481 +244000 ekin = 1.91594160283678 | erot = 2.43897673315061 | epot = -21.6239948430905 | etot = -17.2690765071031 +245000 ekin = 1.9573212108497 | erot = 2.60792757585164 | epot = -21.4969890421964 | etot = -16.931740255495 +246000 ekin = 2.07155268659352 | erot = 2.40712847472271 | epot = -21.4555802858827 | etot = -16.9768991245664 +247000 ekin = 1.55687592357629 | erot = 2.27937051296287 | epot = -21.415801560854 | etot = -17.5795551243148 +248000 ekin = 1.83815644169539 | erot = 2.56757546633135 | epot = -21.4396063392852 | etot = -17.0338744312585 +249000 ekin = 1.79880701831597 | erot = 2.0439839568354 | epot = -21.5116552123395 | etot = -17.6688642371882 +250000 ekin = 1.6819474109243 | erot = 3.39458382990459 | epot = -21.5432862054069 | etot = -16.466754964578 +251000 ekin = 2.13148829031636 | erot = 3.25959517865089 | epot = -21.5335137503413 | etot = -16.142430281374 +252000 ekin = 2.05395839402013 | erot = 2.53819950912971 | epot = -21.5603119938518 | etot = -16.9681540907019 +253000 ekin = 1.65837982841157 | erot = 3.21084156386521 | epot = -21.5856483774528 | etot = -16.716426985176 +254000 ekin = 2.32607189562296 | erot = 3.10904441141191 | epot = -21.5835562113995 | etot = -16.1484399043647 +255000 ekin = 2.50516183463011 | erot = 2.76806754476897 | epot = -21.5622650070292 | etot = -16.2890356276301 +256000 ekin = 1.97348594928106 | erot = 2.62554900973971 | epot = -21.5549569513865 | etot = -16.9559219923657 +257000 ekin = 2.23010268129159 | erot = 3.26394503338319 | epot = -21.5756937773404 | etot = -16.0816460626656 +258000 ekin = 2.0447966409083 | erot = 1.84671550533958 | epot = -21.6926265414806 | etot = -17.8011143952327 +259000 ekin = 2.87403716266236 | erot = 2.7890686554313 | epot = -21.799948240906 | etot = -16.1368424228124 +260000 ekin = 2.90780294403218 | erot = 2.19263097772001 | epot = -21.8560884935551 | etot = -16.7556545718029 +261000 ekin = 2.76828016335186 | erot = 2.34066383431491 | epot = -21.904753347489 | etot = -16.7958093498223 +262000 ekin = 3.52268021990509 | erot = 1.77075610541266 | epot = -21.923252751046 | etot = -16.6298164257282 +263000 ekin = 3.08420493567484 | erot = 2.42539400967894 | epot = -21.8573813915989 | etot = -16.3477824462451 +264000 ekin = 2.24745015945595 | erot = 2.03541588430139 | epot = -21.8692313889178 | etot = -17.5863653451605 +265000 ekin = 1.92522220276231 | erot = 2.5003676829468 | epot = -21.7418152763709 | etot = -17.3162253906618 +266000 ekin = 2.39641107663208 | erot = 3.25288398956727 | epot = -21.6961161037834 | etot = -16.046821037584 +267000 ekin = 1.71111784450077 | erot = 2.23671058890166 | epot = -21.6618183077995 | etot = -17.7139898743971 +268000 ekin = 2.10089423119538 | erot = 3.22434301936133 | epot = -21.6199098144813 | etot = -16.2946725639246 +269000 ekin = 1.9625053447265 | erot = 2.78709438989466 | epot = -21.512378343547 | etot = -16.7627786089258 +270000 ekin = 2.11347862898579 | erot = 2.66955708081142 | epot = -21.4131997021519 | etot = -16.6301639923547 +271000 ekin = 2.18755627878071 | erot = 3.10635949745237 | epot = -21.231195119641 | etot = -15.9372793434079 +272000 ekin = 2.53142755489725 | erot = 2.28018838604503 | epot = -21.0716416692008 | etot = -16.2600257282585 +273000 ekin = 1.9364743445402 | erot = 1.99261296885892 | epot = -21.007557675667 | etot = -17.0784703622679 +274000 ekin = 1.91013630831847 | erot = 2.2120127665723 | epot = -21.0477834541013 | etot = -16.9256343792105 +275000 ekin = 1.79273258693701 | erot = 3.10050032804429 | epot = -21.0858519409205 | etot = -16.1926190259392 +276000 ekin = 3.35719138398128 | erot = 2.41111345420191 | epot = -21.0304226706007 | etot = -15.2621178324176 +277000 ekin = 2.41774397151369 | erot = 1.50719443697989 | epot = -20.9759671563228 | etot = -17.0510287478292 +278000 ekin = 2.53951758510302 | erot = 2.14756601555722 | epot = -20.9653070148297 | etot = -16.2782234141694 +279000 ekin = 1.90856122527452 | erot = 2.38982437581387 | epot = -20.9745429336076 | etot = -16.6761573325192 +280000 ekin = 2.37131544290542 | erot = 3.59489996493466 | epot = -20.85613421052 | etot = -14.8899188026799 +281000 ekin = 1.76889591811704 | erot = 1.7951894912658 | epot = -20.9289254822807 | etot = -17.3648400728979 +282000 ekin = 2.27070827347114 | erot = 3.05009551199377 | epot = -20.8916515658568 | etot = -15.5708477803919 +283000 ekin = 2.18685960365006 | erot = 2.20812220616949 | epot = -20.8474969045899 | etot = -16.4525150947704 +284000 ekin = 1.91940159973892 | erot = 2.20890146173499 | epot = -20.8751887573221 | etot = -16.7468856958482 +285000 ekin = 3.15509933694634 | erot = 1.80738796351619 | epot = -21.0554892608396 | etot = -16.0930019603771 +286000 ekin = 3.87415003559708 | erot = 1.83530883692693 | epot = -21.2366462656484 | etot = -15.5271873931244 +287000 ekin = 3.65191681280166 | erot = 2.913547855761 | epot = -21.3085830740657 | etot = -14.7431184055031 +288000 ekin = 3.25566521528532 | erot = 1.61409275051713 | epot = -21.3016538192157 | etot = -16.4318958534132 +289000 ekin = 2.57277357969492 | erot = 2.7865509468974 | epot = -21.2753452951968 | etot = -15.9160207686044 +290000 ekin = 2.70842209282674 | erot = 2.41918512811132 | epot = -21.2877903800065 | etot = -16.1601831590685 +291000 ekin = 2.06014704473036 | erot = 2.36104758138505 | epot = -21.2845199368975 | etot = -16.8633253107821 +292000 ekin = 2.28556270655109 | erot = 2.04929815389926 | epot = -21.3435089189608 | etot = -17.0086480585104 +293000 ekin = 2.24999256733429 | erot = 2.35234276421049 | epot = -21.4532864362272 | etot = -16.8509511046824 +294000 ekin = 2.93128079968628 | erot = 2.88901294012339 | epot = -21.5344832077337 | etot = -15.7141894679241 +295000 ekin = 2.66786158124138 | erot = 2.29144551421467 | epot = -21.6972562684637 | etot = -16.7379491730076 +296000 ekin = 2.20703931624838 | erot = 2.91798090137806 | epot = -21.7499994740518 | etot = -16.6249792564254 +297000 ekin = 2.17711857895463 | erot = 3.3139407196584 | epot = -21.7438418246471 | etot = -16.2527825260341 +298000 ekin = 2.91263821701566 | erot = 2.35687557807243 | epot = -21.7003108484957 | etot = -16.4307970534076 +299000 ekin = 3.16765240032233 | erot = 2.23927360570976 | epot = -21.8111744518828 | etot = -16.4042484458507 +300000 ekin = 3.29571242152463 | erot = 1.38932168050636 | epot = -21.8854995787115 | etot = -17.2004654766805 +301000 ekin = 2.38336849338668 | erot = 3.30873138065989 | epot = -21.9040100279112 | etot = -16.2119101538647 +302000 ekin = 2.92546415072637 | erot = 3.247691767578 | epot = -21.8700812142841 | etot = -15.6969252959798 +303000 ekin = 2.4103373416559 | erot = 2.62018947425678 | epot = -21.8591741279587 | etot = -16.828647312046 +304000 ekin = 2.22974120288231 | erot = 2.69525972032883 | epot = -21.7977946057185 | etot = -16.8727936825074 +305000 ekin = 2.37900884029014 | erot = 2.39016080950149 | epot = -21.7722637572341 | etot = -17.0030941074424 +306000 ekin = 1.9446171443063 | erot = 2.89927908625624 | epot = -21.772518921465 | etot = -16.9286226909024 +307000 ekin = 2.51296678773709 | erot = 2.07871985749639 | epot = -21.7145354205816 | etot = -17.1228487753482 +308000 ekin = 2.81300442192371 | erot = 2.63068774502107 | epot = -21.7059595575782 | etot = -16.2622673906334 +309000 ekin = 2.33295752921531 | erot = 2.12114847477695 | epot = -21.6789859227475 | etot = -17.2248799187552 +310000 ekin = 2.52283407385729 | erot = 3.21577684610766 | epot = -21.6977338722704 | etot = -15.9591229523054 +311000 ekin = 2.34905401714491 | erot = 3.03961744974846 | epot = -21.7112095513776 | etot = -16.3225380844842 +312000 ekin = 1.82668239636477 | erot = 3.25882975871633 | epot = -21.5839087054203 | etot = -16.4983965503392 +313000 ekin = 1.63596397844578 | erot = 2.08106491982899 | epot = -21.6088054377576 | etot = -17.8917765394829 +314000 ekin = 2.27268061655198 | erot = 2.56861774872119 | epot = -21.622333325343 | etot = -16.7810349600698 +315000 ekin = 2.53123691731374 | erot = 2.1324731770604 | epot = -21.7018350864597 | etot = -17.0381249920856 +316000 ekin = 1.99511026234591 | erot = 1.80085053236165 | epot = -21.7165753862862 | etot = -17.9206145915787 +317000 ekin = 2.11342130166581 | erot = 2.00931752224566 | epot = -21.7049091699378 | etot = -17.5821703460263 +318000 ekin = 2.29657040201996 | erot = 1.9218952520588 | epot = -21.6732020643863 | etot = -17.4547364103076 +319000 ekin = 1.98100978177984 | erot = 1.68241530251755 | epot = -21.5700337503682 | etot = -17.9066086660708 +320000 ekin = 2.46277902525288 | erot = 3.0707129249839 | epot = -21.5118277867106 | etot = -15.9783358364738 +321000 ekin = 1.8533722862421 | erot = 2.67441728470359 | epot = -21.5413634192757 | etot = -17.01357384833 +322000 ekin = 1.94543884879318 | erot = 3.3613066315754 | epot = -21.4649757180038 | etot = -16.1582302376352 +323000 ekin = 1.92582236335168 | erot = 2.08582462630249 | epot = -21.5020070864549 | etot = -17.4903600968007 +324000 ekin = 2.21385975174577 | erot = 2.45972054558752 | epot = -21.6040339423077 | etot = -16.9304536449744 +325000 ekin = 2.71973574551436 | erot = 2.37172075216282 | epot = -21.7154750081878 | etot = -16.6240185105106 +326000 ekin = 1.88834012476607 | erot = 1.92160793718507 | epot = -21.7697066104337 | etot = -17.9597585484825 +327000 ekin = 3.03100650626309 | erot = 1.66914039489952 | epot = -21.8474776692767 | etot = -17.1473307681141 +328000 ekin = 2.74123304387623 | erot = 1.9170666048058 | epot = -21.8856206551572 | etot = -17.2273210064752 +329000 ekin = 2.94158338898171 | erot = 3.13997083102765 | epot = -21.9406516192959 | etot = -15.8590973992865 +330000 ekin = 2.91669398329971 | erot = 2.01301123001111 | epot = -21.9369752911326 | etot = -17.0072700778218 +331000 ekin = 2.28417665381006 | erot = 2.04960167200569 | epot = -21.927160006304 | etot = -17.5933816804883 +332000 ekin = 2.4148148688836 | erot = 3.18178691603942 | epot = -21.9797962539673 | etot = -16.3831944690443 +333000 ekin = 2.45630818257634 | erot = 2.70954264697347 | epot = -22.0834375892948 | etot = -16.917586759745 +334000 ekin = 2.37347521855933 | erot = 2.99534828037212 | epot = -22.119902754337 | etot = -16.7510792554055 +335000 ekin = 2.11274250313861 | erot = 3.56585847378427 | epot = -22.1620352555629 | etot = -16.48343427864 +336000 ekin = 2.63429420241716 | erot = 2.12841745309053 | epot = -22.1384285356293 | etot = -17.3757168801216 +337000 ekin = 2.74014146566976 | erot = 2.73588205536329 | epot = -22.1194416289215 | etot = -16.6434181078884 +338000 ekin = 1.84480508690214 | erot = 2.23455733552335 | epot = -22.1965093971539 | etot = -18.1171469747284 +339000 ekin = 1.56183988387053 | erot = 2.489100411134 | epot = -22.2396203002948 | etot = -18.1886800052903 +340000 ekin = 1.46409027371678 | erot = 4.0512372950447 | epot = -22.1584645354502 | etot = -16.6431369666887 +341000 ekin = 1.68589245970878 | erot = 2.79353148184118 | epot = -22.1393063295445 | etot = -17.6598823879945 +342000 ekin = 1.9632055547669 | erot = 2.74455536956775 | epot = -22.2008946996018 | etot = -17.4931337752671 +343000 ekin = 2.66782090058793 | erot = 3.18156117072004 | epot = -22.2922370675599 | etot = -16.4428549962519 +344000 ekin = 1.78878469299216 | erot = 2.18063379585249 | epot = -22.3229742728833 | etot = -18.3535557840387 +345000 ekin = 1.540972096623 | erot = 1.85836807653953 | epot = -22.3669594635967 | etot = -18.9676192904341 +346000 ekin = 1.69306131915114 | erot = 1.80797582028411 | epot = -22.3312791976866 | etot = -18.8302420582514 +347000 ekin = 1.37617258934979 | erot = 2.61616357123582 | epot = -22.3534264320593 | etot = -18.3610902714737 +348000 ekin = 2.13829045790164 | erot = 2.85908731375532 | epot = -22.3464198630052 | etot = -17.3490420913483 +349000 ekin = 1.82945196641201 | erot = 1.97678849263654 | epot = -22.3619223728943 | etot = -18.5556819138458 +350000 ekin = 1.78944470920989 | erot = 2.50950790539659 | epot = -22.3467767277336 | etot = -18.0478241131271 +351000 ekin = 1.68749587286921 | erot = 2.81742906170281 | epot = -22.4171372510498 | etot = -17.9122123164778 +352000 ekin = 2.77021178817643 | erot = 2.15256178979697 | epot = -22.5877268787862 | etot = -17.6649533008128 +353000 ekin = 3.5651579503159 | erot = 1.46627940614144 | epot = -22.6396840781933 | etot = -17.608246721736 +354000 ekin = 3.44763260550689 | erot = 2.25092776011915 | epot = -22.5553143373262 | etot = -16.8567539717001 +355000 ekin = 2.03402845200418 | erot = 2.90906782343746 | epot = -22.5137132330461 | etot = -17.5706169576044 +356000 ekin = 2.10644486273696 | erot = 3.31938387624324 | epot = -22.5442634045104 | etot = -17.1184346655302 +357000 ekin = 2.76535001946383 | erot = 2.50873330135166 | epot = -22.52215971412 | etot = -17.2480763933045 +358000 ekin = 2.53751054023787 | erot = 2.26477084741189 | epot = -22.5103746530379 | etot = -17.7080932653881 +359000 ekin = 3.23570364771486 | erot = 2.52813698122051 | epot = -22.6019986378314 | etot = -16.838158008896 +360000 ekin = 2.59175576606819 | erot = 1.97223576668381 | epot = -22.6470028729806 | etot = -18.0830113402286 +361000 ekin = 2.61182361704566 | erot = 2.50385714239847 | epot = -22.6927829246934 | etot = -17.5771021652493 +362000 ekin = 2.38475515872101 | erot = 3.84233912950958 | epot = -22.6454854809905 | etot = -16.4183911927599 +363000 ekin = 2.88487115582968 | erot = 1.98709532428838 | epot = -22.5316518293815 | etot = -17.6596853492635 +364000 ekin = 2.24456282663807 | erot = 1.87857741688963 | epot = -22.4065988337859 | etot = -18.2834585902582 +365000 ekin = 2.04295690198209 | erot = 2.81008642631349 | epot = -22.2314366274422 | etot = -17.3783932991466 +366000 ekin = 2.266544192376 | erot = 1.95642386899595 | epot = -22.1933765521819 | etot = -17.97040849081 +367000 ekin = 2.81580114465084 | erot = 2.51878026336671 | epot = -22.2503978612043 | etot = -16.9158164531867 +368000 ekin = 2.81616947616975 | erot = 2.18673959088794 | epot = -22.3700662776457 | etot = -17.367157210588 +369000 ekin = 2.31685128708704 | erot = 2.8485166214536 | epot = -22.4347113127671 | etot = -17.2693434042264 +370000 ekin = 2.66633369096824 | erot = 2.10373843245294 | epot = -22.5097473869516 | etot = -17.7396752635304 +371000 ekin = 2.19554700980946 | erot = 3.61136788339347 | epot = -22.5751109079912 | etot = -16.7681960147883 +372000 ekin = 1.77355024694411 | erot = 3.42422008956619 | epot = -22.6682235461143 | etot = -17.470453209604 +373000 ekin = 2.14882393689494 | erot = 2.79102164241389 | epot = -22.7183823639386 | etot = -17.7785367846297 +374000 ekin = 2.69471790401649 | erot = 3.57888941010137 | epot = -22.8644350080836 | etot = -16.5908276939657 +375000 ekin = 2.40588229328688 | erot = 2.98559431132055 | epot = -22.9231560989464 | etot = -17.5316794943389 +376000 ekin = 3.36525975858234 | erot = 3.24749522030667 | epot = -22.9448546765658 | etot = -16.3320996976767 +377000 ekin = 3.1898535090454 | erot = 2.65440981370779 | epot = -22.8890189773608 | etot = -17.0447556546076 +378000 ekin = 1.54661929765086 | erot = 2.66304115784623 | epot = -22.8894135140088 | etot = -18.6797530585117 +379000 ekin = 1.93848939303329 | erot = 2.54534330055222 | epot = -22.9081180555037 | etot = -18.4242853619182 +380000 ekin = 2.66258042260528 | erot = 2.88895789126712 | epot = -22.9376621442708 | etot = -17.3861238303984 +381000 ekin = 2.95374671041029 | erot = 2.1769850563328 | epot = -22.9816080577256 | etot = -17.8508762909825 +382000 ekin = 2.58850292280408 | erot = 2.01885613358327 | epot = -22.9279053853416 | etot = -18.3205463289542 +383000 ekin = 2.01542491830335 | erot = 2.50444856286716 | epot = -22.9509700194999 | etot = -18.4310965383294 +384000 ekin = 2.10088918623931 | erot = 2.19861971638621 | epot = -22.9637245689725 | etot = -18.664215666347 +385000 ekin = 1.91381637067085 | erot = 1.63023926713733 | epot = -22.9798616984434 | etot = -19.4358060606352 +386000 ekin = 1.55997375471681 | erot = 1.35864886272388 | epot = -23.026401230456 | etot = -20.1077786130153 +387000 ekin = 2.21265030198491 | erot = 1.7501227932087 | epot = -23.0266356759123 | etot = -19.0638625807187 +388000 ekin = 1.98732621523102 | erot = 1.96003045102707 | epot = -22.9343684877508 | etot = -18.9870118214927 +389000 ekin = 2.5418388293764 | erot = 2.33933777400626 | epot = -22.9288764120935 | etot = -18.0476998087109 +390000 ekin = 2.07840415144685 | erot = 1.88714080084969 | epot = -22.8368099519711 | etot = -18.8712649996745 +391000 ekin = 1.85201287716429 | erot = 2.41309749069991 | epot = -22.8035614550317 | etot = -18.5384510871675 +392000 ekin = 2.19897450334475 | erot = 2.90002030847564 | epot = -22.8026053664846 | etot = -17.7036105546642 +393000 ekin = 2.15250422129825 | erot = 3.1954140871906 | epot = -22.8935871868038 | etot = -17.5456688783149 +394000 ekin = 1.99220043003136 | erot = 2.14720550675182 | epot = -22.8839525821639 | etot = -18.7445466453807 +395000 ekin = 2.03384825587122 | erot = 2.5026704188622 | epot = -22.9355340107645 | etot = -18.3990153360311 +396000 ekin = 2.14388612805494 | erot = 1.95887569078926 | epot = -23.0314147787906 | etot = -18.9286529599464 +397000 ekin = 2.39817268086959 | erot = 1.65198489715495 | epot = -23.1381610188687 | etot = -19.0880034408442 +398000 ekin = 3.5848529329223 | erot = 2.5137795193631 | epot = -23.2493671328086 | etot = -17.1507346805232 +399000 ekin = 2.65690410152896 | erot = 1.78815540583896 | epot = -23.3551071826471 | etot = -18.9100476752792 +400000 ekin = 2.5116972230557 | erot = 2.10904464709597 | epot = -23.4242760069967 | etot = -18.803534136845 +401000 ekin = 2.05111703519218 | erot = 2.15375363886755 | epot = -23.4796569613041 | etot = -19.2747862872443 +402000 ekin = 2.43372934314587 | erot = 2.11260100954187 | epot = -23.4682554876931 | etot = -18.9219251350053 +403000 ekin = 2.53598880596584 | erot = 2.81278076880176 | epot = -23.5378775828587 | etot = -18.1891080080911 +404000 ekin = 2.18194702425602 | erot = 2.63711249102604 | epot = -23.6244518702206 | etot = -18.8053923549385 +405000 ekin = 2.45121967393562 | erot = 2.40500763090291 | epot = -23.6357713162683 | etot = -18.7795440114298 +406000 ekin = 2.21958671378093 | erot = 2.24922226746756 | epot = -23.6553601287 | etot = -19.1865511474515 +407000 ekin = 1.98564574231222 | erot = 2.77863717556005 | epot = -23.5607032705187 | etot = -18.7964203526464 +408000 ekin = 2.57646591315375 | erot = 2.58095218000659 | epot = -23.4398366413677 | etot = -18.2824185482073 +409000 ekin = 2.36945583486912 | erot = 2.25935935813466 | epot = -23.3294611001761 | etot = -18.7006459071724 +410000 ekin = 2.02254604345491 | erot = 1.96483214055515 | epot = -23.3122760741247 | etot = -19.3248978901146 +411000 ekin = 1.87895167522371 | erot = 2.65152784802951 | epot = -23.2919254735047 | etot = -18.7614459502515 +412000 ekin = 1.99369299492691 | erot = 2.68971636909523 | epot = -23.2559513781021 | etot = -18.57254201408 +413000 ekin = 2.38900558877156 | erot = 2.64564764432049 | epot = -23.2013938450539 | etot = -18.1667406119618 +414000 ekin = 2.42764300748033 | erot = 1.75174590229272 | epot = -23.1266922276306 | etot = -18.9473033178576 +415000 ekin = 2.76414124953308 | erot = 2.44215852210494 | epot = -23.1817305186064 | etot = -17.9754307469683 +416000 ekin = 2.08280868301927 | erot = 2.76578542751831 | epot = -23.1905832299196 | etot = -18.341989119382 +417000 ekin = 1.99968890800012 | erot = 1.95787693284286 | epot = -23.194417716001 | etot = -19.236851875158 +418000 ekin = 2.38298881868294 | erot = 2.55898711987873 | epot = -23.1586352965619 | etot = -18.2166593580002 +419000 ekin = 2.9839633883085 | erot = 2.57065203496089 | epot = -23.0544780894577 | etot = -17.4998626661883 +420000 ekin = 2.60178854557762 | erot = 2.46052060802045 | epot = -22.9622762729971 | etot = -17.899967119399 +421000 ekin = 2.51720276737396 | erot = 1.77804167911051 | epot = -22.9515897224038 | etot = -18.6563452759193 +422000 ekin = 2.7320348139792 | erot = 1.67298118116889 | epot = -22.9404137463627 | etot = -18.5353977512146 +423000 ekin = 2.13282380031375 | erot = 2.54987675813572 | epot = -22.8157706530705 | etot = -18.133070094621 +424000 ekin = 1.90610672595356 | erot = 2.31894231724673 | epot = -22.7787002443962 | etot = -18.553651201196 +425000 ekin = 2.37366400687573 | erot = 1.95578603620107 | epot = -22.7873996262579 | etot = -18.4579495831811 +426000 ekin = 2.23502410344739 | erot = 2.60951465135819 | epot = -22.8069525247999 | etot = -17.9624137699943 +427000 ekin = 1.88572309905852 | erot = 2.12675775194484 | epot = -22.973782602072 | etot = -18.9613017510686 +428000 ekin = 1.93180562731872 | erot = 2.45432362930894 | epot = -23.1062681387344 | etot = -18.7201388821067 +429000 ekin = 1.72618205037519 | erot = 2.1638575670951 | epot = -23.1203764425356 | etot = -19.2303368250654 +430000 ekin = 2.31236502680075 | erot = 2.14057167953237 | epot = -23.127316365141 | etot = -18.6743796588079 +431000 ekin = 2.45859340033276 | erot = 2.41557475448707 | epot = -23.137683007962 | etot = -18.2635148531422 +432000 ekin = 2.80043339920945 | erot = 2.19140888866301 | epot = -23.1459051340744 | etot = -18.1540628462019 +433000 ekin = 2.2038223816989 | erot = 1.62239062651454 | epot = -23.1902054552061 | etot = -19.3639924469927 +434000 ekin = 2.59117398719482 | erot = 2.35262979682601 | epot = -23.2174180769097 | etot = -18.2736142928889 +435000 ekin = 2.29283868462832 | erot = 2.54026007379789 | epot = -23.1968654207439 | etot = -18.3637666623176 +436000 ekin = 2.43256920688117 | erot = 2.74968424233253 | epot = -23.2466230085986 | etot = -18.0643695593849 +437000 ekin = 1.64425125112848 | erot = 3.23329270267647 | epot = -23.2380191669749 | etot = -18.3604752131699 +438000 ekin = 1.56124620606823 | erot = 2.60252333491232 | epot = -23.1341667906033 | etot = -18.9703972496228 +439000 ekin = 2.30501653948793 | erot = 1.93890022921162 | epot = -23.14170715719 | etot = -18.8977903884904 +440000 ekin = 2.52023257151789 | erot = 3.04669715760005 | epot = -23.2021590525686 | etot = -17.6352293234507 +441000 ekin = 2.79903748157629 | erot = 2.54578114158762 | epot = -23.1760357267403 | etot = -17.8312171035764 +442000 ekin = 2.93503932875119 | erot = 2.87674150367343 | epot = -23.1192988997858 | etot = -17.3075180673612 +443000 ekin = 1.96853850230447 | erot = 1.76444304280728 | epot = -23.0474504745021 | etot = -19.3144689293904 +444000 ekin = 2.00740903163919 | erot = 2.25338146232896 | epot = -22.9768126386128 | etot = -18.7160221446446 +445000 ekin = 2.22543241532629 | erot = 2.06325853122729 | epot = -22.8128736901554 | etot = -18.5241827436018 +446000 ekin = 2.44497213168066 | erot = 2.37296472072563 | epot = -22.7182187420116 | etot = -17.9002818896053 +447000 ekin = 2.27682912672612 | erot = 2.40590062157627 | epot = -22.73821768508 | etot = -18.0554879367776 +448000 ekin = 2.17717815648414 | erot = 1.94002353369628 | epot = -22.8515885285926 | etot = -18.7343868384122 +449000 ekin = 2.21957974285234 | erot = 2.34288028472299 | epot = -22.9413256171992 | etot = -18.3788655896239 +450000 ekin = 2.75054329798646 | erot = 1.97942707751151 | epot = -22.8960066852305 | etot = -18.1660363097325 +451000 ekin = 2.21127283509867 | erot = 2.13383865709095 | epot = -22.93012845553 | etot = -18.5850169633403 +452000 ekin = 2.54342208027875 | erot = 2.35725031977164 | epot = -22.9678192920236 | etot = -18.0671468919732 +453000 ekin = 2.22826691368246 | erot = 1.78505555998555 | epot = -22.9525856519538 | etot = -18.9392631782858 +454000 ekin = 2.43963081757063 | erot = 2.59545869820689 | epot = -22.8816014548474 | etot = -17.8465119390699 +455000 ekin = 2.04579285921012 | erot = 2.79600798010941 | epot = -22.6671256943706 | etot = -17.8253248550511 +456000 ekin = 2.02054568037702 | erot = 2.5142933737518 | epot = -22.4807651427491 | etot = -17.9459260886202 +457000 ekin = 2.62427297855768 | erot = 2.43881475758852 | epot = -22.3628471473124 | etot = -17.2997594111662 +458000 ekin = 2.00982157063058 | erot = 1.99237218757745 | epot = -22.2563036448067 | etot = -18.2541098865987 +459000 ekin = 1.75248702434071 | erot = 2.49686008961238 | epot = -22.2467888503062 | etot = -17.9974417363531 +460000 ekin = 1.91910131837566 | erot = 2.07619395094217 | epot = -22.2400567481829 | etot = -18.2447614788651 +461000 ekin = 1.56844353839394 | erot = 1.28973659789019 | epot = -22.2093526564538 | etot = -19.3511725201697 +462000 ekin = 2.45174884293064 | erot = 1.36031689293857 | epot = -22.3089787954009 | etot = -18.4969130595317 +463000 ekin = 2.64349839520108 | erot = 2.07831354185085 | epot = -22.4300376076151 | etot = -17.7082256705631 +464000 ekin = 2.67299819724031 | erot = 3.73615881795558 | epot = -22.554470130186 | etot = -16.1453131149901 +465000 ekin = 1.95390361110071 | erot = 2.23920710641231 | epot = -22.7384686297881 | etot = -18.545357912275 +466000 ekin = 2.13348556167989 | erot = 2.96280610170109 | epot = -22.8443072066537 | etot = -17.7480155432727 +467000 ekin = 2.46613760277875 | erot = 2.11616591175904 | epot = -23.0265043956358 | etot = -18.444200881098 +468000 ekin = 1.99036864211387 | erot = 1.62858187482038 | epot = -23.0961237334908 | etot = -19.4771732165565 +469000 ekin = 2.49659836745282 | erot = 2.63661728128629 | epot = -23.1411267023576 | etot = -18.0079110536185 +470000 ekin = 2.92199371715687 | erot = 3.21712399422296 | epot = -23.1457817109815 | etot = -17.0066639996017 +471000 ekin = 2.36477645073574 | erot = 1.72314859686431 | epot = -23.1045733261495 | etot = -19.0166482785494 +472000 ekin = 2.18519498855062 | erot = 2.00240720258206 | epot = -23.072627104452 | etot = -18.8850249133193 +473000 ekin = 2.3714321613692 | erot = 2.86124663404655 | epot = -23.0328429128019 | etot = -17.8001641173862 +474000 ekin = 2.1857949588469 | erot = 2.60051446256873 | epot = -22.9136735669303 | etot = -18.1273641455147 +475000 ekin = 2.39661135768768 | erot = 2.01358694537797 | epot = -22.813046501162 | etot = -18.4028481980963 +476000 ekin = 2.10676579065005 | erot = 2.60327856915634 | epot = -22.8119267991277 | etot = -18.1018824393213 +477000 ekin = 2.53295314095718 | erot = 3.55510942450984 | epot = -22.7955031957515 | etot = -16.7074406302845 +478000 ekin = 2.40630114318287 | erot = 2.73236241457618 | epot = -22.7034337758127 | etot = -17.5647702180536 +479000 ekin = 1.27745698905519 | erot = 2.99245403250463 | epot = -22.6605920931777 | etot = -18.3906810716179 +480000 ekin = 1.82390564518045 | erot = 2.13920354248295 | epot = -22.6299626931083 | etot = -18.6668535054449 +481000 ekin = 2.3880478628611 | erot = 3.18399864702822 | epot = -22.6553769169915 | etot = -17.0833304071022 +482000 ekin = 3.20116727691415 | erot = 2.41976760575225 | epot = -22.6125762236254 | etot = -16.991641340959 +483000 ekin = 3.03846588981692 | erot = 2.48627946336888 | epot = -22.5774232520165 | etot = -17.0526778988307 +484000 ekin = 2.70181776439228 | erot = 2.52677846233176 | epot = -22.6070502809988 | etot = -17.3784540542748 +485000 ekin = 3.27224317472663 | erot = 2.42431335826243 | epot = -22.5997277235211 | etot = -16.9031711905321 +486000 ekin = 1.96596043103987 | erot = 1.75891125021975 | epot = -22.642547970919 | etot = -18.9176762896594 +487000 ekin = 2.6234378417876 | erot = 2.50755895035553 | epot = -22.7339556642929 | etot = -17.6029588721497 +488000 ekin = 1.75208074499658 | erot = 2.6448687233026 | epot = -22.7917400975639 | etot = -18.3947906292648 +489000 ekin = 2.08733298303259 | erot = 2.9523180967106 | epot = -22.881879447047 | etot = -17.8422283673038 +490000 ekin = 2.30760030156363 | erot = 2.33161319100248 | epot = -22.8847649865187 | etot = -18.2455514939526 +491000 ekin = 2.48196214295004 | erot = 2.59523958504393 | epot = -22.8776771178079 | etot = -17.800475389814 +492000 ekin = 3.28209206383218 | erot = 2.1852502939697 | epot = -22.8577625078557 | etot = -17.3904201500538 +493000 ekin = 3.37967323337949 | erot = 2.35355143859173 | epot = -22.8047552632571 | etot = -17.0715305912858 +494000 ekin = 3.57464120696614 | erot = 2.24853455202993 | epot = -22.8042956353342 | etot = -16.9811198763381 +495000 ekin = 2.5052992174061 | erot = 2.15850924694968 | epot = -22.7996067752132 | etot = -18.1357983108574 +496000 ekin = 1.95429188426678 | erot = 3.5825937389492 | epot = -22.837298805698 | etot = -17.3004131824821 +497000 ekin = 2.22186292996358 | erot = 2.46502235984734 | epot = -22.8432554612651 | etot = -18.1563701714542 +498000 ekin = 1.72648192614392 | erot = 2.39641281876546 | epot = -22.7792810810776 | etot = -18.6563863361682 +499000 ekin = 2.44591165293457 | erot = 2.82720242160824 | epot = -22.7953427712295 | etot = -17.5222286966867 +500000 ekin = 2.7851302139546 | erot = 2.23270136622152 | epot = -22.8991185931508 | etot = -17.8812870129746 +501000 ekin = 2.99439211318652 | erot = 1.97783069072832 | epot = -22.9279475016441 | etot = -17.9557246977292 +502000 ekin = 2.9862206030979 | erot = 1.79973926744011 | epot = -22.956155459855 | etot = -18.170195589317 +503000 ekin = 2.51500932637374 | erot = 2.88863666961797 | epot = -22.9858023469845 | etot = -17.5821563509928 +504000 ekin = 2.84387999289216 | erot = 2.69340549636984 | epot = -22.9170131486245 | etot = -17.3797276593625 +505000 ekin = 2.95569075243612 | erot = 2.602585876956 | epot = -22.9907249028698 | etot = -17.4324482734777 +506000 ekin = 2.19812159740513 | erot = 1.96718410179931 | epot = -23.0318373952185 | etot = -18.8665316960141 +507000 ekin = 2.26250501037088 | erot = 2.70461320689487 | epot = -22.9974394720575 | etot = -18.0303212547917 +508000 ekin = 2.63634784309456 | erot = 2.05036585895923 | epot = -23.0090804345496 | etot = -18.3223667324958 +509000 ekin = 2.94151668821484 | erot = 2.91160221114196 | epot = -23.0621014211554 | etot = -17.2089825217986 +510000 ekin = 2.26258273420884 | erot = 2.8155823326395 | epot = -23.1767418648115 | etot = -18.0985767979631 +511000 ekin = 2.89871784417207 | erot = 2.15651428734314 | epot = -23.2992796007865 | etot = -18.2440474692713 +512000 ekin = 2.18241701331153 | erot = 2.32471024525139 | epot = -23.3744961479659 | etot = -18.867368889403 +513000 ekin = 1.69086971293502 | erot = 2.8783745660792 | epot = -23.3843289700052 | etot = -18.8150846909909 +514000 ekin = 1.72546832120935 | erot = 2.33325616873572 | epot = -23.3798363194193 | etot = -19.3211118294743 +515000 ekin = 1.99840202228396 | erot = 1.80255577214453 | epot = -23.3747953532199 | etot = -19.5738375587914 +516000 ekin = 3.02853898966319 | erot = 1.54004582498168 | epot = -23.3386782444955 | etot = -18.7700934298506 +517000 ekin = 2.46344499126943 | erot = 2.11388687673044 | epot = -23.3135548350045 | etot = -18.7362229670046 +518000 ekin = 2.0362169291028 | erot = 2.51796163147274 | epot = -23.2504637438686 | etot = -18.6962851832931 +519000 ekin = 1.58660977959654 | erot = 1.63211831489779 | epot = -23.2081782818072 | etot = -19.9894501873129 +520000 ekin = 2.16318611090781 | erot = 1.89658879288914 | epot = -23.2096974204855 | etot = -19.1499225166885 +521000 ekin = 1.97684804456375 | erot = 2.08731550434085 | epot = -23.2527315496486 | etot = -19.188568000744 +522000 ekin = 2.69827007409924 | erot = 2.19560826391663 | epot = -23.3133573112007 | etot = -18.4194789731848 +523000 ekin = 2.2478363305578 | erot = 1.67442261891177 | epot = -23.3604551637841 | etot = -19.4381962143146 +524000 ekin = 2.34895041229461 | erot = 2.10078601700867 | epot = -23.381233923661 | etot = -18.9314974943577 +525000 ekin = 2.13155817393156 | erot = 2.07239357304026 | epot = -23.4395046885398 | etot = -19.235552941568 +526000 ekin = 2.50234900291801 | erot = 2.25431525777582 | epot = -23.4988198653879 | etot = -18.7421556046941 +527000 ekin = 3.03511403104629 | erot = 1.80504692374136 | epot = -23.5562539149297 | etot = -18.7160929601421 +528000 ekin = 2.56074044727573 | erot = 2.54331285469023 | epot = -23.5735936308822 | etot = -18.4695403289162 +529000 ekin = 2.37500349152887 | erot = 1.93006279746846 | epot = -23.5580125050353 | etot = -19.252946216038 +530000 ekin = 3.34194424343389 | erot = 3.41373524710891 | epot = -23.4507267657596 | etot = -16.6950472752168 +531000 ekin = 2.42341072166937 | erot = 2.35978455298084 | epot = -23.1501712562452 | etot = -18.366975981595 +532000 ekin = 2.58886764526949 | erot = 1.86996947608086 | epot = -23.1663546344342 | etot = -18.7075175130839 +533000 ekin = 2.18022742299593 | erot = 2.16045486833456 | epot = -23.380637574335 | etot = -19.0399552830045 +534000 ekin = 2.34791679374047 | erot = 2.03855517230123 | epot = -23.463831563993 | etot = -19.0773595979513 +535000 ekin = 2.37817813408508 | erot = 2.07397219148902 | epot = -23.4832900392636 | etot = -19.0311397136895 +536000 ekin = 2.46210672665338 | erot = 1.8947790016655 | epot = -23.4672059982835 | etot = -19.1103202699646 +537000 ekin = 1.71186030024847 | erot = 2.1344462698512 | epot = -23.5555571897054 | etot = -19.7092506196057 +538000 ekin = 2.16671541009104 | erot = 2.76559932728314 | epot = -23.6609154290595 | etot = -18.7286006916853 +539000 ekin = 2.16621132370208 | erot = 2.29104148484627 | epot = -23.7377569804062 | etot = -19.2805041718579 +540000 ekin = 2.37610335621453 | erot = 1.63780764528448 | epot = -23.7325177726622 | etot = -19.7186067711632 +541000 ekin = 2.61201541528826 | erot = 2.52498155703037 | epot = -23.6623419839272 | etot = -18.5253450116085 +542000 ekin = 2.72898292667725 | erot = 2.10989431729706 | epot = -23.7000798212983 | etot = -18.861202577324 +543000 ekin = 2.72070152721044 | erot = 1.85641764017256 | epot = -23.6069628280622 | etot = -19.0298436606792 +544000 ekin = 2.11779438939827 | erot = 1.50576740930398 | epot = -23.5826778503359 | etot = -19.9591160516337 +545000 ekin = 1.70778076743634 | erot = 2.56995673058895 | epot = -23.583343914622 | etot = -19.3056064165967 +546000 ekin = 2.3805758278215 | erot = 1.86648142267507 | epot = -23.6114100683877 | etot = -19.3643528178911 +547000 ekin = 2.45245186799104 | erot = 2.45758854207408 | epot = -23.6611856045782 | etot = -18.7511451945131 +548000 ekin = 2.39042546399151 | erot = 2.39603897463391 | epot = -23.6735607421256 | etot = -18.8870963035002 +549000 ekin = 2.59234094316699 | erot = 2.03286284306236 | epot = -23.6646331709071 | etot = -19.0394293846778 +550000 ekin = 1.99320521419403 | erot = 1.84894458030441 | epot = -23.6669378249973 | etot = -19.8247880304988 +551000 ekin = 2.44898809443739 | erot = 2.0219242208942 | epot = -23.6235443659669 | etot = -19.1526320506353 +552000 ekin = 2.69502802037877 | erot = 1.40870700355959 | epot = -23.4610294466586 | etot = -19.3572944227202 +553000 ekin = 1.76133393557171 | erot = 2.61023484195893 | epot = -23.254624102607 | etot = -18.8830553250764 +554000 ekin = 2.30411800065654 | erot = 2.33064249173903 | epot = -23.2181242479504 | etot = -18.5833637555548 +555000 ekin = 3.27047384641377 | erot = 1.6422371773255 | epot = -23.1973795659522 | etot = -18.2846685422129 +556000 ekin = 2.90314776795354 | erot = 2.59897046564306 | epot = -23.1460736374982 | etot = -17.6439554039016 +557000 ekin = 2.91673821282758 | erot = 3.16411852075219 | epot = -23.1459806883625 | etot = -17.0651239547827 +558000 ekin = 2.82902946234823 | erot = 2.71147602500681 | epot = -23.1195640745749 | etot = -17.5790585872199 +559000 ekin = 2.44501247164481 | erot = 3.2946921444891 | epot = -23.1638653139107 | etot = -17.4241606977768 +560000 ekin = 2.31903153876872 | erot = 2.34794389762528 | epot = -23.1221343768987 | etot = -18.4551589405047 +561000 ekin = 2.04778211145284 | erot = 2.88230317636058 | epot = -23.0254469759625 | etot = -18.0953616881491 +562000 ekin = 2.23097749779459 | erot = 3.71637560430596 | epot = -22.8954878936692 | etot = -16.9481347915687 +563000 ekin = 3.13589796296721 | erot = 2.30360204009239 | epot = -22.9672461823823 | etot = -17.5277461793227 +564000 ekin = 2.43468506100309 | erot = 2.37780089042927 | epot = -22.9400399192094 | etot = -18.127553967777 +565000 ekin = 2.74707381978168 | erot = 2.07635638038451 | epot = -22.9404100305402 | etot = -18.116979830374 +566000 ekin = 2.4222424655432 | erot = 2.23675573588529 | epot = -22.964317030412 | etot = -18.3053188289835 +567000 ekin = 2.66075150820169 | erot = 2.00813116398473 | epot = -23.0598382212572 | etot = -18.3909555490708 +568000 ekin = 3.04180913535304 | erot = 1.98452490185762 | epot = -23.1129541055894 | etot = -18.0866200683787 +569000 ekin = 3.57499094364799 | erot = 2.06992850387417 | epot = -23.117960007112 | etot = -17.4730405595898 +570000 ekin = 2.66020768003306 | erot = 2.34012507933247 | epot = -23.1339632056245 | etot = -18.133630446259 +571000 ekin = 1.94924082891001 | erot = 2.84220462440654 | epot = -23.0609933320748 | etot = -18.2695478787583 +572000 ekin = 2.41536650984725 | erot = 2.40871845587551 | epot = -23.0560879925718 | etot = -18.232003026849 +573000 ekin = 1.75696177901838 | erot = 2.31680084915611 | epot = -23.107424588529 | etot = -19.0336619603545 +574000 ekin = 2.1071071848933 | erot = 2.59270710144433 | epot = -23.1966129698341 | etot = -18.4967986834965 +575000 ekin = 2.37668274547159 | erot = 2.79832262601946 | epot = -23.2697902014998 | etot = -18.0947848300088 +576000 ekin = 2.17648663043414 | erot = 3.28534323951364 | epot = -23.3035961850707 | etot = -17.8417663151229 +577000 ekin = 2.48653402473871 | erot = 2.29382004189646 | epot = -23.3348256872303 | etot = -18.5544716205951 +578000 ekin = 2.63497646120015 | erot = 2.38541222697017 | epot = -23.3938829535157 | etot = -18.3734942653454 +579000 ekin = 2.68807604490538 | erot = 1.70832449354964 | epot = -23.3711370904455 | etot = -18.9747365519905 +580000 ekin = 2.35405412912148 | erot = 2.8553242408976 | epot = -23.3804498064804 | etot = -18.1710714364613 +581000 ekin = 2.45622900796811 | erot = 2.60461398742566 | epot = -23.3507481421638 | etot = -18.28990514677 +582000 ekin = 2.33821855888559 | erot = 3.20610340688907 | epot = -23.4193095100182 | etot = -17.8749875442436 +583000 ekin = 1.96183085357235 | erot = 2.81826367270291 | epot = -23.5872275727996 | etot = -18.8071330465243 +584000 ekin = 2.00096559581716 | erot = 1.71662185522173 | epot = -23.6766993596687 | etot = -19.9591119086298 +585000 ekin = 2.2650842350347 | erot = 2.08204874292297 | epot = -23.7234738719865 | etot = -19.3763408940288 +586000 ekin = 2.20207640113325 | erot = 1.96861811478536 | epot = -23.6859240119471 | etot = -19.5152294960285 +587000 ekin = 3.67938790357027 | erot = 1.82484412869377 | epot = -23.6634672548209 | etot = -18.1592352225569 +588000 ekin = 3.48089636122829 | erot = 2.30691916064612 | epot = -23.5643712718911 | etot = -17.7765557500167 +589000 ekin = 2.63030533099327 | erot = 2.9702466869305 | epot = -23.3767694123201 | etot = -17.7762173943963 +590000 ekin = 1.60813837628253 | erot = 2.03263132264272 | epot = -23.1946522249358 | etot = -19.5538825260106 +591000 ekin = 1.81653381805571 | erot = 1.75591263591366 | epot = -23.1302877005862 | etot = -19.5578412466168 +592000 ekin = 2.57247249135485 | erot = 2.59257155085885 | epot = -23.1533569826366 | etot = -17.9883129404229 +593000 ekin = 2.43678836763256 | erot = 1.78797409267748 | epot = -23.1035527853187 | etot = -18.8787903250087 +594000 ekin = 2.12126425466624 | erot = 2.16319102375819 | epot = -23.0537965790237 | etot = -18.7693413005993 +595000 ekin = 2.61494655403376 | erot = 2.04015446622256 | epot = -23.041588630948 | etot = -18.3864876106917 +596000 ekin = 2.58385979830463 | erot = 2.125984026295 | epot = -23.0987578414776 | etot = -18.388914016878 +597000 ekin = 3.0356528884646 | erot = 3.13920569000609 | epot = -23.0959220060406 | etot = -16.92106342757 +598000 ekin = 3.448018111133 | erot = 2.86438132305443 | epot = -23.1524961324829 | etot = -16.8400966982954 +599000 ekin = 2.14568317629689 | erot = 3.49762367929462 | epot = -23.1236320419091 | etot = -17.4803251863176 +600000 ekin = 2.20856388598401 | erot = 2.50873295237986 | epot = -23.1229244675557 | etot = -18.4056276291918 +601000 ekin = 2.82305805419651 | erot = 2.82785171484619 | epot = -23.093817009667 | etot = -17.4429072406243 +602000 ekin = 2.33756515640057 | erot = 2.3814563165261 | epot = -23.0592036595801 | etot = -18.3401821866535 +603000 ekin = 1.93163217766375 | erot = 1.95544716703194 | epot = -22.941151667404 | etot = -19.0540723227083 +604000 ekin = 2.67918576808855 | erot = 3.14415640026539 | epot = -22.9119901406973 | etot = -17.0886479723434 +605000 ekin = 2.72017891571417 | erot = 2.06410352610178 | epot = -22.9250944568005 | etot = -18.1408120149845 +606000 ekin = 2.99653903957879 | erot = 2.03201724640129 | epot = -22.8426486789921 | etot = -17.814092393012 +607000 ekin = 2.88290327274547 | erot = 2.37629823895312 | epot = -22.8265624505584 | etot = -17.5673609388598 +608000 ekin = 3.6564890765792 | erot = 2.46096427245297 | epot = -22.7637531347954 | etot = -16.6462997857633 +609000 ekin = 2.67772613172483 | erot = 2.28052588350936 | epot = -22.784032519386 | etot = -17.8257805041518 +610000 ekin = 2.96660977711584 | erot = 2.13935236193287 | epot = -22.7753012812081 | etot = -17.6693391421594 +611000 ekin = 3.84936812341098 | erot = 2.13515328821562 | epot = -22.7555358965927 | etot = -16.7710144849661 +612000 ekin = 2.85991416578252 | erot = 2.46799936153364 | epot = -22.6670923038619 | etot = -17.3391787765458 +613000 ekin = 2.93458428860956 | erot = 2.15612272200133 | epot = -22.6620509726505 | etot = -17.5713439620396 +614000 ekin = 2.80109550846435 | erot = 2.03413630963325 | epot = -22.735929073337 | etot = -17.9006972552394 +615000 ekin = 2.29275572188425 | erot = 2.37295436060996 | epot = -22.8265717932651 | etot = -18.1608617107709 +616000 ekin = 1.78880182339297 | erot = 2.46512387757483 | epot = -22.9181914142038 | etot = -18.664265713236 +617000 ekin = 2.58548247747108 | erot = 2.53734413400793 | epot = -22.9371325341202 | etot = -17.8143059226412 +618000 ekin = 2.31891017470357 | erot = 2.68587322473765 | epot = -22.8737927646705 | etot = -17.8690093652293 +619000 ekin = 1.95260275466613 | erot = 2.00546202293513 | epot = -22.8346556656307 | etot = -18.8765908880295 +620000 ekin = 2.9312355259843 | erot = 2.17154966265513 | epot = -22.9093263040915 | etot = -17.806541115452 +621000 ekin = 2.92251791603671 | erot = 1.69365790820559 | epot = -22.9491849521548 | etot = -18.3330091279125 +622000 ekin = 2.04583493083921 | erot = 2.52347309118728 | epot = -22.8885087146283 | etot = -18.3192006926018 +623000 ekin = 1.97949309574552 | erot = 3.07796024634624 | epot = -22.899088756596 | etot = -17.8416354145043 +624000 ekin = 2.09648243468335 | erot = 2.65430331108241 | epot = -22.914733999871 | etot = -18.1639482541052 +625000 ekin = 2.53179488470072 | erot = 2.36095144458489 | epot = -22.9722766139489 | etot = -18.0795302846633 +626000 ekin = 2.71471201325311 | erot = 2.038002303651 | epot = -23.0006194176227 | etot = -18.2479051007186 +627000 ekin = 2.22374294193216 | erot = 2.35282114621755 | epot = -22.9588355159151 | etot = -18.3822714277654 +628000 ekin = 2.28003968408293 | erot = 2.28859673286464 | epot = -22.8537881524811 | etot = -18.2851517355335 +629000 ekin = 2.52123014813329 | erot = 1.89624895610832 | epot = -22.7908976494591 | etot = -18.3734185452175 +630000 ekin = 3.09551469183927 | erot = 2.51634259883875 | epot = -22.7156574639271 | etot = -17.1038001732491 +631000 ekin = 2.38491234780997 | erot = 3.31746706623938 | epot = -22.7274824388449 | etot = -17.0251030247955 +632000 ekin = 2.58509546960735 | erot = 2.52764681234154 | epot = -22.6801845001954 | etot = -17.5674422182465 +633000 ekin = 2.43450196234921 | erot = 1.9074646477535 | epot = -22.6545806388637 | etot = -18.312614028761 +634000 ekin = 2.22577935817066 | erot = 2.00781737526926 | epot = -22.5723806994747 | etot = -18.3387839660348 +635000 ekin = 2.21833116743445 | erot = 1.98256884900851 | epot = -22.5422908112103 | etot = -18.3413907947673 +636000 ekin = 2.25207449335774 | erot = 2.77890466668274 | epot = -22.5736742647701 | etot = -17.5426951047296 +637000 ekin = 1.94359576469155 | erot = 2.6121109986752 | epot = -22.6035657643129 | etot = -18.0478590009461 +638000 ekin = 2.53947002676468 | erot = 3.14006412371943 | epot = -22.5826147275244 | etot = -16.9030805770402 +639000 ekin = 2.37745481188141 | erot = 2.49540365345358 | epot = -22.5449630195302 | etot = -17.6721045541952 +640000 ekin = 2.08212454926531 | erot = 2.21940536991445 | epot = -22.453303862966 | etot = -18.1517739437862 +641000 ekin = 2.47971433110368 | erot = 3.55852071727848 | epot = -22.3500233136602 | etot = -16.3117882652781 +642000 ekin = 3.38958957156561 | erot = 2.18184701440171 | epot = -22.2389727056174 | etot = -16.6675361196501 +643000 ekin = 2.84881174665207 | erot = 2.413254877821 | epot = -22.1927147648616 | etot = -16.9306481403886 +644000 ekin = 2.9788163296922 | erot = 1.93799042516405 | epot = -22.1764728944767 | etot = -17.2596661396204 +645000 ekin = 4.12550859701587 | erot = 1.89960014649319 | epot = -22.1706973334318 | etot = -16.1455885899228 +646000 ekin = 2.52696357860359 | erot = 2.00637360005821 | epot = -22.1102258356952 | etot = -17.5768886570333 +647000 ekin = 2.55512268942677 | erot = 2.20922204555245 | epot = -22.1538572894812 | etot = -17.389512554502 +648000 ekin = 3.02957533574521 | erot = 2.11325139659861 | epot = -22.1575349215939 | etot = -17.0147081892501 +649000 ekin = 2.58453912449214 | erot = 3.20631221677863 | epot = -22.1339073532352 | etot = -16.3430560119644 +650000 ekin = 3.77204744414227 | erot = 2.43066777037188 | epot = -22.0837500061792 | etot = -15.8810347916651 +651000 ekin = 3.31369677202991 | erot = 2.36221103045568 | epot = -21.9243902112032 | etot = -16.2484824087176 +652000 ekin = 2.49262898649827 | erot = 3.02155153905954 | epot = -21.7253342697997 | etot = -16.2111537442419 +653000 ekin = 2.82559687485827 | erot = 2.53899564631137 | epot = -21.7211782659414 | etot = -16.3565857447718 +654000 ekin = 2.35170683287638 | erot = 2.15925543988734 | epot = -21.9219546077978 | etot = -17.4109923350341 +655000 ekin = 2.2746913368331 | erot = 2.12498780379593 | epot = -21.9020101665877 | etot = -17.5023310259586 +656000 ekin = 2.33856358324454 | erot = 2.10525554685067 | epot = -21.9227166217961 | etot = -17.4788974917008 +657000 ekin = 2.74434355807405 | erot = 2.19006149870653 | epot = -22.1368388094875 | etot = -17.2024337527069 +658000 ekin = 3.04721032533817 | erot = 2.59752520159664 | epot = -22.2936626687419 | etot = -16.6489271418071 +659000 ekin = 2.86427564828999 | erot = 3.42151988715138 | epot = -22.2986314842237 | etot = -16.0128359487823 +660000 ekin = 2.92506899234012 | erot = 1.63381738879488 | epot = -22.3375917964994 | etot = -17.7787054153644 +661000 ekin = 3.22051797741487 | erot = 1.86658559874782 | epot = -22.4692759662967 | etot = -17.382172390134 +662000 ekin = 3.06008561550976 | erot = 2.20194497946945 | epot = -22.5616874184536 | etot = -17.2996568234744 +663000 ekin = 1.91383924631387 | erot = 2.47155788641765 | epot = -22.6270449564058 | etot = -18.2416478236743 +664000 ekin = 1.43175220258741 | erot = 1.36481827202384 | epot = -22.714938601816 | etot = -19.9183681272047 +665000 ekin = 1.55751729325324 | erot = 2.30904543593978 | epot = -22.7903483651339 | etot = -18.9237856359409 +666000 ekin = 2.44554812999981 | erot = 1.7728381640758 | epot = -22.9292683336281 | etot = -18.7108820395525 +667000 ekin = 2.81292959120154 | erot = 2.33182461186713 | epot = -23.1152300896738 | etot = -17.9704758866051 +668000 ekin = 2.71701517852366 | erot = 3.1927510370022 | epot = -23.1898047541379 | etot = -17.2800385386121 +669000 ekin = 3.4211844979108 | erot = 2.4483988547294 | epot = -23.2367567149657 | etot = -17.3671733623255 +670000 ekin = 2.540272537006 | erot = 1.98108817711494 | epot = -23.1773017073799 | etot = -18.655940993259 +671000 ekin = 2.38054183576284 | erot = 2.98341127846263 | epot = -23.1403357669317 | etot = -17.7763826527062 +672000 ekin = 3.02714775234025 | erot = 2.54429912094893 | epot = -23.1240813931427 | etot = -17.5526345198536 +673000 ekin = 3.42342714962536 | erot = 2.36764796314287 | epot = -23.0365834633316 | etot = -17.2455083505634 +674000 ekin = 3.1787369792725 | erot = 2.10003598211897 | epot = -22.9565366380298 | etot = -17.6777636766383 +675000 ekin = 2.35379506516488 | erot = 1.53509045481238 | epot = -22.8504434741329 | etot = -18.9615579541557 +676000 ekin = 2.44888744246419 | erot = 2.24653163842729 | epot = -22.7725645250621 | etot = -18.0771454441706 +677000 ekin = 2.75831894151647 | erot = 1.93124166774781 | epot = -22.8527844251281 | etot = -18.1632238158638 +678000 ekin = 2.86751481243524 | erot = 1.65310315497864 | epot = -22.8648869805436 | etot = -18.3442690131297 +679000 ekin = 2.34238342331609 | erot = 2.69036620616395 | epot = -22.9330609670147 | etot = -17.9003113375347 +680000 ekin = 2.47092831167294 | erot = 2.90821987338148 | epot = -22.9893989293305 | etot = -17.610250744276 +681000 ekin = 1.90592213851373 | erot = 2.57738203916981 | epot = -22.9226803153478 | etot = -18.4393761376642 +682000 ekin = 2.11776015116235 | erot = 2.69956516894844 | epot = -22.8385618600593 | etot = -18.0212365399485 +683000 ekin = 2.36569744411279 | erot = 2.12377742206911 | epot = -22.7248964050232 | etot = -18.2354215388413 +684000 ekin = 2.87481829504096 | erot = 2.65568540935019 | epot = -22.6557781340276 | etot = -17.1252744296364 +685000 ekin = 3.04590812681261 | erot = 2.17384411148381 | epot = -22.6239841629455 | etot = -17.4042319246491 +686000 ekin = 2.45732454887051 | erot = 2.42727693460545 | epot = -22.5554269158738 | etot = -17.6708254323979 +687000 ekin = 2.74615797772517 | erot = 1.80419114366277 | epot = -22.4906419692597 | etot = -17.9402928478718 +688000 ekin = 1.7920739822545 | erot = 2.04572898801195 | epot = -22.4080555397627 | etot = -18.5702525694962 +689000 ekin = 2.87658871003945 | erot = 1.89509928788519 | epot = -22.4597913998897 | etot = -17.6881034019651 +690000 ekin = 2.12362847773645 | erot = 2.42433705189552 | epot = -22.5737079170673 | etot = -18.0257423874353 +691000 ekin = 2.15963929746743 | erot = 2.52975117929537 | epot = -22.5896382204305 | etot = -17.9002477436677 +692000 ekin = 2.88714768351631 | erot = 2.65189982514091 | epot = -22.4796475018852 | etot = -16.9405999932279 +693000 ekin = 2.30934205113368 | erot = 2.51896960835911 | epot = -22.3454093965687 | etot = -17.5170977370759 +694000 ekin = 2.90083400146798 | erot = 2.34214046553658 | epot = -22.2620689836397 | etot = -17.0190945166351 +695000 ekin = 2.9577943585455 | erot = 2.23887088042094 | epot = -22.303054593607 | etot = -17.1063893546405 +696000 ekin = 2.65803880066321 | erot = 2.33953886943022 | epot = -22.3444459486844 | etot = -17.3468682785909 +697000 ekin = 1.89104688866877 | erot = 1.78290264315477 | epot = -22.3519476787994 | etot = -18.6779981469758 +698000 ekin = 2.22763370474282 | erot = 2.82521193129044 | epot = -22.374966668557 | etot = -17.3221210325237 +699000 ekin = 2.35357258316915 | erot = 2.06864522211151 | epot = -22.302995332199 | etot = -17.8807775269184 +700000 ekin = 2.58206368687336 | erot = 2.33093601350411 | epot = -22.2613878464485 | etot = -17.3483881460711 +701000 ekin = 2.99704307093403 | erot = 1.89954183386767 | epot = -22.3232249760621 | etot = -17.4266400712604 +702000 ekin = 2.67512006336489 | erot = 2.64729282748452 | epot = -22.3604874692709 | etot = -17.0380745784215 +703000 ekin = 2.02348242287829 | erot = 2.03755058248806 | epot = -22.4348344343157 | etot = -18.3738014289493 +704000 ekin = 1.59657624705204 | erot = 1.63613322855987 | epot = -22.4674717825454 | etot = -19.2347623069335 +705000 ekin = 2.34019771505867 | erot = 1.91006554831154 | epot = -22.5441024225864 | etot = -18.2938391592161 +706000 ekin = 2.47926998793354 | erot = 3.26999075651193 | epot = -22.5117539612542 | etot = -16.7624932168087 +707000 ekin = 2.38604341038216 | erot = 2.41699636933021 | epot = -22.604009927914 | etot = -17.8009701482016 +708000 ekin = 1.68115636633466 | erot = 2.34002138995268 | epot = -22.7466665621618 | etot = -18.7254888058744 +709000 ekin = 1.80992626994918 | erot = 2.57911114058356 | epot = -23.0637398035031 | etot = -18.6747023929704 +710000 ekin = 2.07665974484992 | erot = 1.83617776589231 | epot = -23.1977961917903 | etot = -19.2849586810481 +711000 ekin = 1.95352231029107 | erot = 2.41454578486037 | epot = -23.2358193849337 | etot = -18.8677512897822 +712000 ekin = 2.13370686414587 | erot = 1.78661700982467 | epot = -23.2645434465923 | etot = -19.3442195726217 +713000 ekin = 2.90695161716251 | erot = 1.55091931636559 | epot = -23.1835772351912 | etot = -18.7257063016631 +714000 ekin = 2.06629801094757 | erot = 1.86611085535956 | epot = -23.2239032864041 | etot = -19.2914944200969 +715000 ekin = 2.52903922778277 | erot = 1.94261958015835 | epot = -23.1658397986034 | etot = -18.6941809906622 +716000 ekin = 3.03498992772823 | erot = 2.21064066235538 | epot = -23.2216970852983 | etot = -17.9760664952147 +717000 ekin = 3.07971375394894 | erot = 2.47094593918087 | epot = -23.3639588975855 | etot = -17.8132992044557 +718000 ekin = 3.49703192209654 | erot = 2.27170758510088 | epot = -23.4199184473786 | etot = -17.6511789401811 +719000 ekin = 4.06139770605771 | erot = 3.10418818480813 | epot = -23.4072026156126 | etot = -16.2416167247468 +720000 ekin = 2.49828440590245 | erot = 1.90909738802778 | epot = -23.262316602338 | etot = -18.8549348084078 +721000 ekin = 2.57931762358207 | erot = 1.98570897250437 | epot = -23.1440560046385 | etot = -18.579029408552 +722000 ekin = 2.01081836336836 | erot = 2.2747167647488 | epot = -23.1040519922181 | etot = -18.8185168641009 +723000 ekin = 2.44097316114449 | erot = 2.07630856281912 | epot = -23.1828606158314 | etot = -18.6655788918678 +724000 ekin = 1.90797367222605 | erot = 1.93592443836535 | epot = -23.2376437089983 | etot = -19.3937455984069 +725000 ekin = 2.19373210936071 | erot = 2.80513028222362 | epot = -23.2888134461385 | etot = -18.2899510545542 +726000 ekin = 2.2764864004673 | erot = 2.54378150467671 | epot = -23.3354979947709 | etot = -18.5152300896268 +727000 ekin = 1.72219216954142 | erot = 2.62563304726333 | epot = -23.3703740298761 | etot = -19.0225488130713 +728000 ekin = 2.25087046178847 | erot = 3.59486012962608 | epot = -23.435416924773 | etot = -17.5896863333584 +729000 ekin = 2.68839033328484 | erot = 1.72111131116557 | epot = -23.4784810452544 | etot = -19.0689794008039 +730000 ekin = 2.5329756962683 | erot = 2.7666773813211 | epot = -23.4899025882625 | etot = -18.1902495106731 +731000 ekin = 2.6760609901083 | erot = 2.04579712240261 | epot = -23.5241973416199 | etot = -18.802339229109 +732000 ekin = 2.77848516459028 | erot = 1.88432734797838 | epot = -23.5774208145874 | etot = -18.9146083020187 +733000 ekin = 2.18895381088671 | erot = 2.63471719118119 | epot = -23.6107634586383 | etot = -18.7870924565704 +734000 ekin = 1.69467760927658 | erot = 2.30338410687055 | epot = -23.5936446347431 | etot = -19.595582918596 +735000 ekin = 2.17749689272956 | erot = 2.71618098412724 | epot = -23.5330417303215 | etot = -18.6393638534647 +736000 ekin = 2.29375858428166 | erot = 1.1740900723812 | epot = -23.503450790287 | etot = -20.0356021336242 +737000 ekin = 2.20827752624533 | erot = 3.11531250945766 | epot = -23.4552023795231 | etot = -18.1316123438201 +738000 ekin = 1.72303720787712 | erot = 2.28747842674015 | epot = -23.3309270174989 | etot = -19.3204113828816 +739000 ekin = 1.39492824364512 | erot = 2.17488386602882 | epot = -23.28548996576 | etot = -19.7156778560861 +740000 ekin = 1.90426261774289 | erot = 2.27825159935278 | epot = -23.2514184467463 | etot = -19.0689042296506 +741000 ekin = 2.02024508457136 | erot = 2.72073546284876 | epot = -23.1876217096301 | etot = -18.4466411622099 +742000 ekin = 1.97487019042321 | erot = 1.87541960482772 | epot = -23.0929182320365 | etot = -19.2426284367856 +743000 ekin = 1.96486238454688 | erot = 2.76982785281128 | epot = -22.9318899502109 | etot = -18.1971997128528 +744000 ekin = 2.04909521933131 | erot = 2.34373814592941 | epot = -22.8510525613065 | etot = -18.4582191960458 +745000 ekin = 1.66771130319646 | erot = 1.87270341329448 | epot = -22.7977076876185 | etot = -19.2572929711276 +746000 ekin = 2.11650515037838 | erot = 2.03542197982564 | epot = -22.7785820280378 | etot = -18.6266548978338 +747000 ekin = 3.07964448387158 | erot = 1.66910106460583 | epot = -22.8037757029139 | etot = -18.0550301544365 +748000 ekin = 3.03811477337698 | erot = 1.85631102018694 | epot = -22.8436239146773 | etot = -17.9491981211133 +749000 ekin = 2.53753852426481 | erot = 2.01199117356573 | epot = -22.860297041716 | etot = -18.3107673438855 +750000 ekin = 2.77210902960465 | erot = 2.32628560304478 | epot = -22.9528220918576 | etot = -17.8544274592082 +751000 ekin = 2.52040431872467 | erot = 2.34903725042469 | epot = -23.0127359055533 | etot = -18.1432943364039 +752000 ekin = 2.46408285580806 | erot = 1.68868786663082 | epot = -22.9901282704654 | etot = -18.8373575480265 +753000 ekin = 2.47364326188914 | erot = 1.55776271670366 | epot = -23.1135680684223 | etot = -19.0821620898295 +754000 ekin = 2.5278916038673 | erot = 2.29496804643662 | epot = -23.2403939606523 | etot = -18.4175343103483 +755000 ekin = 1.52934303772527 | erot = 2.21322404979637 | epot = -23.262110017443 | etot = -19.5195429299214 +756000 ekin = 2.10423967353423 | erot = 2.40303050505255 | epot = -23.1685739957517 | etot = -18.6613038171649 +757000 ekin = 2.92559629660516 | erot = 2.0691293568206 | epot = -23.1502917576405 | etot = -18.1555661042147 +758000 ekin = 2.37300490719645 | erot = 2.51363215153151 | epot = -23.0495756460038 | etot = -18.1629385872758 +759000 ekin = 2.6014595730178 | erot = 2.39657042348208 | epot = -22.9025259489071 | etot = -17.9044959524072 +760000 ekin = 3.23086874355225 | erot = 2.77072134903012 | epot = -22.8089299952235 | etot = -16.8073399026412 +761000 ekin = 3.41475369307092 | erot = 1.70180532416599 | epot = -22.7404708369396 | etot = -17.6239118197027 +762000 ekin = 3.40874473404401 | erot = 2.52147443954634 | epot = -22.5276669204419 | etot = -16.5974477468515 +763000 ekin = 2.64281892112082 | erot = 1.82464895439093 | epot = -22.3890167593186 | etot = -17.9215488838069 +764000 ekin = 2.38098664175603 | erot = 2.71455563654527 | epot = -22.2309521785191 | etot = -17.1354099002178 +765000 ekin = 2.24221473762586 | erot = 1.94826539133556 | epot = -22.122583392123 | etot = -17.9321032631616 +766000 ekin = 2.50645584526003 | erot = 1.96129579948818 | epot = -21.9857907119498 | etot = -17.5180390672015 +767000 ekin = 2.34028568638226 | erot = 2.64592471376141 | epot = -21.9051815399867 | etot = -16.918971139843 +768000 ekin = 1.86752761821211 | erot = 2.06138447840236 | epot = -21.8874171216963 | etot = -17.9585050250818 +769000 ekin = 3.03590459157853 | erot = 2.66440802561784 | epot = -21.8247140853503 | etot = -16.124401468154 +770000 ekin = 2.42567220683552 | erot = 1.97830158892933 | epot = -21.8110526122117 | etot = -17.4070788164468 +771000 ekin = 2.20056711884501 | erot = 2.53255190976195 | epot = -21.7341162461991 | etot = -17.0009972175921 +772000 ekin = 2.75016173617492 | erot = 1.98403019503999 | epot = -21.8164316952287 | etot = -17.0822397640138 +773000 ekin = 2.14723076845117 | erot = 2.41512334908793 | epot = -21.9576017041203 | etot = -17.3952475865812 +774000 ekin = 2.20536023895281 | erot = 1.98379412617599 | epot = -22.043759647449 | etot = -17.8546052823202 +775000 ekin = 2.53158393271132 | erot = 2.8225938280108 | epot = -22.2469056379858 | etot = -16.8927278772637 +776000 ekin = 3.15988726149912 | erot = 2.46223044860468 | epot = -22.4204382258798 | etot = -16.798320515776 +777000 ekin = 1.91542872566335 | erot = 1.75408058586262 | epot = -22.4517075164596 | etot = -18.7821982049336 +778000 ekin = 2.94665474162607 | erot = 2.31805831302194 | epot = -22.4632153304498 | etot = -17.1985022758018 +779000 ekin = 3.10970934270731 | erot = 2.04446179405629 | epot = -22.4851490287702 | etot = -17.3309778920066 +780000 ekin = 2.85215832341045 | erot = 3.13312086675091 | epot = -22.4501531708741 | etot = -16.4648739807127 +781000 ekin = 2.36733074493229 | erot = 3.56399648845806 | epot = -22.4171363625471 | etot = -16.4858091291567 +782000 ekin = 2.32796510372074 | erot = 2.86343667143255 | epot = -22.3438054250098 | etot = -17.1524036498565 +783000 ekin = 1.86439500745061 | erot = 3.05233385447291 | epot = -22.2079509833896 | etot = -17.2912221214661 +784000 ekin = 2.05476588420882 | erot = 2.29789997988689 | epot = -22.1006364427793 | etot = -17.7479705786836 +785000 ekin = 2.03879516593738 | erot = 2.15052527915338 | epot = -22.0056061371158 | etot = -17.816285692025 +786000 ekin = 2.3752160296601 | erot = 2.32156698168742 | epot = -21.9727988200248 | etot = -17.2760158086773 +787000 ekin = 2.76686314352376 | erot = 2.23625261993099 | epot = -21.8969600931556 | etot = -16.8938443297008 +788000 ekin = 2.13318993659091 | erot = 2.25162748275281 | epot = -21.8604178455632 | etot = -17.4756004262194 +789000 ekin = 1.98216852118508 | erot = 1.98058785261598 | epot = -21.844134033761 | etot = -17.8813776599599 +790000 ekin = 1.67847851427146 | erot = 1.42560334440858 | epot = -21.941301490604 | etot = -18.837219631924 +791000 ekin = 2.12689982203095 | erot = 2.53200907087448 | epot = -22.0864434478656 | etot = -17.4275345549602 +792000 ekin = 1.72797703494859 | erot = 2.22448376175168 | epot = -22.1854190028922 | etot = -18.2329582061919 +793000 ekin = 3.18409314211953 | erot = 1.94056710411296 | epot = -22.3760603901177 | etot = -17.2514001438852 +794000 ekin = 2.49071782059139 | erot = 3.01186430180266 | epot = -22.4315505782774 | etot = -16.9289684558833 +795000 ekin = 2.89844296027926 | erot = 3.07659510288655 | epot = -22.5164404652995 | etot = -16.5414024021337 +796000 ekin = 2.32845268798927 | erot = 1.62708270564126 | epot = -22.5660647482766 | etot = -18.6105293546461 +797000 ekin = 2.20766900620157 | erot = 3.6597733457204 | epot = -22.5351911425215 | etot = -16.6677487905995 +798000 ekin = 2.12139450500735 | erot = 2.94419809776829 | epot = -22.53586560158 | etot = -17.4702729988044 +799000 ekin = 2.48452434226029 | erot = 2.7415786036137 | epot = -22.4941328101442 | etot = -17.2680298642702 +800000 ekin = 2.17521613585505 | erot = 2.96480330538541 | epot = -22.3818079549674 | etot = -17.2417885137269 +801000 ekin = 2.54690065539559 | erot = 2.74966931670846 | epot = -22.3008594124712 | etot = -17.0042894403671 +802000 ekin = 3.02823775407486 | erot = 2.8915936784506 | epot = -22.2024149184001 | etot = -16.2825834858746 +803000 ekin = 2.21042161290743 | erot = 2.51594019231142 | epot = -22.1069208353333 | etot = -17.3805590301145 +804000 ekin = 2.91061289296152 | erot = 1.5830418961718 | epot = -22.0839512655924 | etot = -17.5902964764591 +805000 ekin = 2.67762522194669 | erot = 3.06970455948968 | epot = -22.0793101970619 | etot = -16.3319804156255 +806000 ekin = 2.75979804034939 | erot = 2.2176860954027 | epot = -22.0549669082474 | etot = -17.0774827724953 +807000 ekin = 2.11041519443391 | erot = 2.83915265443807 | epot = -22.1073292774231 | etot = -17.1577614285511 +808000 ekin = 1.84392510139081 | erot = 2.29797054411878 | epot = -22.0753255923415 | etot = -17.9334299468319 +809000 ekin = 1.93171652686567 | erot = 1.94021167949754 | epot = -22.0668297694372 | etot = -18.194901563074 +810000 ekin = 1.97774334424761 | erot = 2.6472977913531 | epot = -22.1020544833021 | etot = -17.4770133477014 +811000 ekin = 2.2417092413671 | erot = 1.75505259459069 | epot = -22.1062654329495 | etot = -18.1095035969917 +812000 ekin = 2.49053159164605 | erot = 2.33986799245713 | epot = -22.124141511127 | etot = -17.2937419270238 +813000 ekin = 3.01755249739549 | erot = 2.24004680047387 | epot = -22.1167722656682 | etot = -16.8591729677989 +814000 ekin = 2.86045886242639 | erot = 2.24119269343823 | epot = -22.1084535534804 | etot = -17.0068019976158 +815000 ekin = 2.57503557502156 | erot = 2.76212054641368 | epot = -21.9950519676046 | etot = -16.6578958461694 +816000 ekin = 2.19961906931023 | erot = 2.59194277056134 | epot = -22.0843443380244 | etot = -17.2927824981528 +817000 ekin = 1.75062364873707 | erot = 2.66165019507354 | epot = -22.3739862599355 | etot = -17.9617124161249 +818000 ekin = 2.24809257416679 | erot = 2.59026399650675 | epot = -22.5610524731389 | etot = -17.7226959024654 +819000 ekin = 2.12537334404071 | erot = 2.59618311382673 | epot = -22.5606510650104 | etot = -17.839094607143 +820000 ekin = 1.93414650390356 | erot = 2.29085663493509 | epot = -22.4839314706954 | etot = -18.2589283318568 +821000 ekin = 2.11382182469737 | erot = 2.38685226676536 | epot = -22.47627897247 | etot = -17.9756048810073 +822000 ekin = 2.2613431095799 | erot = 2.12056938305333 | epot = -22.370909843474 | etot = -17.9889973508408 +823000 ekin = 2.31560863750917 | erot = 2.60350436456086 | epot = -22.4988996092736 | etot = -17.5797866072036 +824000 ekin = 1.73697879038959 | erot = 1.5185057021212 | epot = -22.6200401147494 | etot = -19.3645556222386 +825000 ekin = 1.63614248894086 | erot = 1.97731468932685 | epot = -22.6198150724223 | etot = -19.0063578941546 +826000 ekin = 2.00841233147246 | erot = 2.17850248200248 | epot = -22.5466518143203 | etot = -18.3597370008454 +827000 ekin = 2.18457105279113 | erot = 2.44711764942285 | epot = -22.4005870169979 | etot = -17.7688983147839 +828000 ekin = 1.91039404464085 | erot = 2.73449242191012 | epot = -22.3948651441296 | etot = -17.7499786775786 +829000 ekin = 2.07228257188588 | erot = 2.97134747466499 | epot = -22.4347910090961 | etot = -17.3911609625452 +830000 ekin = 1.99293621346915 | erot = 2.15765133255911 | epot = -22.4843800017124 | etot = -18.3337924556842 +831000 ekin = 2.33241187954984 | erot = 2.37634533076884 | epot = -22.5757045912718 | etot = -17.8669473809531 +832000 ekin = 2.02856108052035 | erot = 1.94729581180225 | epot = -22.6670251626246 | etot = -18.691168270302 +833000 ekin = 2.28623411522758 | erot = 2.15108044390973 | epot = -22.7566850878713 | etot = -18.319370528734 +834000 ekin = 2.12105013529711 | erot = 1.5116778668129 | epot = -22.7735851481702 | etot = -19.1408571460602 +835000 ekin = 2.88531776933573 | erot = 2.74027641398136 | epot = -22.8585330533172 | etot = -17.2329388700001 +836000 ekin = 3.32070208623905 | erot = 2.42231134749978 | epot = -22.8959107751695 | etot = -17.1528973414306 +837000 ekin = 2.74149226799164 | erot = 2.32127198719276 | epot = -22.8906677110002 | etot = -17.8279034558158 +838000 ekin = 3.13302338440878 | erot = 3.19829232559053 | epot = -22.9166668544453 | etot = -16.585351144446 +839000 ekin = 2.73522885875602 | erot = 2.61100294075548 | epot = -22.8499426413711 | etot = -17.5037108418596 +840000 ekin = 2.97139629828009 | erot = 1.43157972743722 | epot = -22.7763904271576 | etot = -18.3734144014403 +841000 ekin = 2.9571795545775 | erot = 2.67280681737836 | epot = -22.7408850128302 | etot = -17.1108986408743 +842000 ekin = 2.17222575948606 | erot = 2.30478646820068 | epot = -22.7382440804492 | etot = -18.2612318527624 +843000 ekin = 2.83292824269634 | erot = 2.04165126380544 | epot = -22.7426687858571 | etot = -17.8680892793554 +844000 ekin = 2.95938970875204 | erot = 1.50198210425589 | epot = -22.783719790782 | etot = -18.3223479777741 +845000 ekin = 3.16076837184522 | erot = 2.28216144351779 | epot = -22.7913524647186 | etot = -17.3484226493555 +846000 ekin = 3.3398977708405 | erot = 2.53602189023877 | epot = -22.7943227793905 | etot = -16.9184031183113 +847000 ekin = 2.14145435242079 | erot = 2.75036267291773 | epot = -22.7255800042885 | etot = -17.83376297895 +848000 ekin = 2.48912550447967 | erot = 2.81875176956459 | epot = -22.5834297802211 | etot = -17.2755525061768 +849000 ekin = 1.98023552181666 | erot = 2.5692134285068 | epot = -22.4587431120173 | etot = -17.9092941616939 +850000 ekin = 2.0475383789703 | erot = 1.80627608629883 | epot = -22.442868440532 | etot = -18.5890539752628 +851000 ekin = 2.09704360250612 | erot = 1.85768640504848 | epot = -22.4344168330881 | etot = -18.4796868255335 +852000 ekin = 1.70813487206096 | erot = 1.42387059402563 | epot = -22.3764553852037 | etot = -19.2444499191171 +853000 ekin = 2.00140314580349 | erot = 3.04689599134399 | epot = -22.4103147041128 | etot = -17.3620155669653 +854000 ekin = 3.02149896921022 | erot = 2.22990677084323 | epot = -22.4965128093929 | etot = -17.2451070693394 +855000 ekin = 2.19607047478225 | erot = 2.83672007906388 | epot = -22.5083573431917 | etot = -17.4755667893456 +856000 ekin = 2.44947669543341 | erot = 1.52884872890501 | epot = -22.4898047833717 | etot = -18.5114793590332 +857000 ekin = 2.53345481305323 | erot = 2.80399799726174 | epot = -22.39864736443 | etot = -17.061194554115 +858000 ekin = 2.20266598505728 | erot = 2.82477658278041 | epot = -22.322749893257 | etot = -17.2953073254193 +859000 ekin = 2.30655855498922 | erot = 2.31428920065484 | epot = -22.299458676259 | etot = -17.6786109206149 +860000 ekin = 1.99697183524065 | erot = 1.95028062775308 | epot = -22.3156691349687 | etot = -18.3684166719749 +861000 ekin = 2.69687116915107 | erot = 2.24433771449493 | epot = -22.3086232893581 | etot = -17.3674144057121 +862000 ekin = 2.86022987586877 | erot = 2.41684736135787 | epot = -22.2874375572893 | etot = -17.0103603200626 +863000 ekin = 2.60871204568914 | erot = 3.3557366458487 | epot = -22.2313024399491 | etot = -16.2668537484113 +864000 ekin = 2.90978326967391 | erot = 2.29745178043259 | epot = -22.1985713670251 | etot = -16.9913363169186 +865000 ekin = 1.92892881804686 | erot = 2.15731715168145 | epot = -22.0984656787339 | etot = -18.0122197090056 +866000 ekin = 1.96990768776308 | erot = 1.64764578107637 | epot = -21.9980087709689 | etot = -18.3804553021294 +867000 ekin = 1.75218832670564 | erot = 3.37220276943672 | epot = -21.9060579112704 | etot = -16.781666815128 +868000 ekin = 1.82818126605702 | erot = 2.79449094294287 | epot = -21.9401796601767 | etot = -17.3175074511768 +869000 ekin = 2.38095838431442 | erot = 2.38587739965205 | epot = -22.0329803939138 | etot = -17.2661446099473 +870000 ekin = 1.91334960398162 | erot = 3.22058637313173 | epot = -22.0372634175766 | etot = -16.9033274404632 +871000 ekin = 3.11762256076551 | erot = 2.95337521110721 | epot = -21.9585521021423 | etot = -15.8875543302696 +872000 ekin = 2.97995457097216 | erot = 1.38589789821627 | epot = -21.8388140547637 | etot = -17.4729615855753 +873000 ekin = 2.75063242740213 | erot = 2.24384409185972 | epot = -21.7621446383558 | etot = -16.767668119094 +874000 ekin = 2.42548187796032 | erot = 2.11160399589529 | epot = -21.6726796153781 | etot = -17.1355937415225 +875000 ekin = 2.99029080863986 | erot = 2.74119845235593 | epot = -21.6681717382462 | etot = -15.9366824772504 +876000 ekin = 2.13275197859305 | erot = 2.233203194222 | epot = -21.6687594523732 | etot = -17.3028042795581 +877000 ekin = 1.83070162423874 | erot = 1.6010526911626 | epot = -21.6263742280813 | etot = -18.19461991268 +878000 ekin = 2.01997494895548 | erot = 2.72070409004295 | epot = -21.632105565574 | etot = -16.8914265265756 +879000 ekin = 1.43444833027133 | erot = 2.17422677437648 | epot = -21.5501867528963 | etot = -17.9415116482485 +880000 ekin = 2.09181862571921 | erot = 2.57771231025419 | epot = -21.4847603093162 | etot = -16.8152293733428 +881000 ekin = 1.54081572899847 | erot = 1.98591498012594 | epot = -21.5197472943257 | etot = -17.9930165852013 +882000 ekin = 2.2061903789583 | erot = 2.64808794630213 | epot = -21.6149395754995 | etot = -16.760661250239 +883000 ekin = 2.22398786469444 | erot = 2.23146516226547 | epot = -21.6814015671086 | etot = -17.2259485401487 +884000 ekin = 2.78668802039765 | erot = 2.10130089852047 | epot = -21.7272273228039 | etot = -16.8392384038858 +885000 ekin = 1.92361997638943 | erot = 1.77572378933155 | epot = -21.7696517903878 | etot = -18.0703080246668 +886000 ekin = 1.99836032534883 | erot = 3.11596676947403 | epot = -21.7879382713548 | etot = -16.673611176532 +887000 ekin = 1.98879909318866 | erot = 2.81589132946027 | epot = -21.7923091863043 | etot = -16.9876187636554 +888000 ekin = 1.92041141945741 | erot = 2.3252911526479 | epot = -21.8607011941373 | etot = -17.614998622032 +889000 ekin = 1.8806357075667 | erot = 2.46119753007268 | epot = -21.9506056361693 | etot = -17.6087723985299 +890000 ekin = 1.86005551534237 | erot = 2.25705356539098 | epot = -22.0523870894554 | etot = -17.9352780087221 +891000 ekin = 2.60384568426052 | erot = 2.35330960558484 | epot = -22.1900620535717 | etot = -17.2329067637263 +892000 ekin = 2.68682478776143 | erot = 2.69192226449536 | epot = -22.2913421142228 | etot = -16.9125950619661 +893000 ekin = 2.17360632388892 | erot = 2.98553431183659 | epot = -22.2913111245685 | etot = -17.132170488843 +894000 ekin = 2.52600330506545 | erot = 2.45861329518365 | epot = -22.2813523194117 | etot = -17.2967357191626 +895000 ekin = 2.51964265942842 | erot = 2.458508768977 | epot = -22.3090530666537 | etot = -17.3309016382482 +896000 ekin = 1.83970949418621 | erot = 2.7876698428861 | epot = -22.2816769795447 | etot = -17.6542976424724 +897000 ekin = 2.36177466310812 | erot = 2.0208895092276 | epot = -22.2244555724411 | etot = -17.8417914001054 +898000 ekin = 2.11475930620727 | erot = 1.90142689771282 | epot = -22.1399515435435 | etot = -18.1237653396234 +899000 ekin = 2.62628238826603 | erot = 2.33607509693707 | epot = -22.040854543184 | etot = -17.0784970579809 +900000 ekin = 2.1134311489616 | erot = 2.28923041198217 | epot = -22.042922147544 | etot = -17.6402605866003 +901000 ekin = 1.9156742929676 | erot = 1.81441237665855 | epot = -22.0776682049659 | etot = -18.3475815353397 +902000 ekin = 2.56902181313363 | erot = 2.49856756454338 | epot = -22.0065137105888 | etot = -16.9389243329118 +903000 ekin = 1.85774740371253 | erot = 2.17490444163848 | epot = -21.9440961512363 | etot = -17.9114443058853 +904000 ekin = 1.86493397406833 | erot = 2.32873873815716 | epot = -21.8931358584844 | etot = -17.6994631462589 +905000 ekin = 2.31979070947169 | erot = 2.14360558294755 | epot = -21.824385320242 | etot = -17.3609890278228 +906000 ekin = 2.49844805906095 | erot = 2.24842339845928 | epot = -21.8343155675942 | etot = -17.087444110074 +907000 ekin = 4.2050069684007 | erot = 2.50213003512293 | epot = -21.926981437738 | etot = -15.2198444342144 +908000 ekin = 3.27384188266606 | erot = 2.113986364986 | epot = -22.0851390841283 | etot = -16.6973108364762 +909000 ekin = 2.63126156907554 | erot = 1.92589592890071 | epot = -22.2067426627273 | etot = -17.649585164751 +910000 ekin = 2.59247391196527 | erot = 2.91530974700789 | epot = -22.3083595488238 | etot = -16.8005758898507 +911000 ekin = 2.58542931349158 | erot = 4.35273181589072 | epot = -22.3703725466068 | etot = -15.4322114172245 +912000 ekin = 3.05788115941417 | erot = 3.70629270837706 | epot = -22.3924331468687 | etot = -15.6282592790774 +913000 ekin = 2.82179099955174 | erot = 2.17271040546975 | epot = -22.3592523787226 | etot = -17.3647509737011 +914000 ekin = 2.15502438011904 | erot = 1.21668409626845 | epot = -22.2678100512732 | etot = -18.8961015748857 +915000 ekin = 1.59606663662058 | erot = 2.96270026674799 | epot = -22.1740650061606 | etot = -17.615298102792 +916000 ekin = 2.59113116114426 | erot = 3.74925276784446 | epot = -22.2376802645764 | etot = -15.8972963355877 +917000 ekin = 3.04931771481537 | erot = 2.87183708314021 | epot = -22.2631766381559 | etot = -16.3420218402004 +918000 ekin = 2.92188996322642 | erot = 2.63336986904281 | epot = -22.2586011448583 | etot = -16.7033413125891 +919000 ekin = 3.21078589975638 | erot = 2.75946192406924 | epot = -22.2354679015341 | etot = -16.2652200777085 +920000 ekin = 2.28588196467068 | erot = 2.37332214874002 | epot = -22.2033589800159 | etot = -17.5441548666052 +921000 ekin = 2.38962275209347 | erot = 2.43661594631483 | epot = -22.1850468087942 | etot = -17.3588081103859 +922000 ekin = 2.30444121290069 | erot = 2.41446680487179 | epot = -22.1364838134968 | etot = -17.4175757957243 +923000 ekin = 2.49328668364371 | erot = 2.66692739305866 | epot = -22.1214525565084 | etot = -16.961238479806 +924000 ekin = 1.53749552443357 | erot = 2.96826070169594 | epot = -22.0894201538095 | etot = -17.58366392768 +925000 ekin = 1.85840160112661 | erot = 1.96300614534087 | epot = -22.0261080308484 | etot = -18.2047002843809 +926000 ekin = 1.36444139420093 | erot = 2.1171911056521 | epot = -22.0105169062661 | etot = -18.5288844064131 +927000 ekin = 2.55080456695379 | erot = 2.08771192494034 | epot = -22.0296775970306 | etot = -17.3911611051365 +928000 ekin = 2.08687563155734 | erot = 2.73937352627042 | epot = -22.0655254209395 | etot = -17.2392762631117 +929000 ekin = 1.85842465674464 | erot = 1.85229951899858 | epot = -22.161879510768 | etot = -18.4511553350248 +930000 ekin = 1.98312460976539 | erot = 2.1107410982594 | epot = -22.14836282055 | etot = -18.0544971125252 +931000 ekin = 2.44403538776918 | erot = 1.87099700190232 | epot = -22.0455015122594 | etot = -17.7304691225879 +932000 ekin = 2.7450847259232 | erot = 2.34428750425033 | epot = -22.0610452671158 | etot = -16.9716730369423 +933000 ekin = 3.03611053551161 | erot = 2.51768120120295 | epot = -21.9625013660046 | etot = -16.4087096292901 +934000 ekin = 2.94656859108538 | erot = 2.48807299457996 | epot = -21.861427363924 | etot = -16.4267857782587 +935000 ekin = 2.79276097099932 | erot = 2.14683659927043 | epot = -21.8273092000012 | etot = -16.8877116297315 +936000 ekin = 2.97178317336133 | erot = 2.07585468409967 | epot = -21.8285263420326 | etot = -16.7808884845716 +937000 ekin = 3.04678623330025 | erot = 2.3469475727902 | epot = -21.7540111620946 | etot = -16.3602773560041 +938000 ekin = 2.98751343731959 | erot = 2.36094469095133 | epot = -21.6698990656412 | etot = -16.3214409373703 +939000 ekin = 2.58148991378899 | erot = 2.28540307033942 | epot = -21.641624391377 | etot = -16.7747314072486 +940000 ekin = 2.64449140269543 | erot = 2.76444805229845 | epot = -21.5519193090555 | etot = -16.1429798540616 +941000 ekin = 2.27119597888968 | erot = 2.6047011226429 | epot = -21.4613787017959 | etot = -16.5854816002633 +942000 ekin = 1.87372343217533 | erot = 2.80846718394805 | epot = -21.3627475231486 | etot = -16.6805569070252 +943000 ekin = 2.47144243861285 | erot = 2.33780411758964 | epot = -21.3635196463293 | etot = -16.5542730901269 +944000 ekin = 2.13395812695593 | erot = 1.92152946754219 | epot = -21.3250397924826 | etot = -17.2695521979844 +945000 ekin = 2.55906013749132 | erot = 2.2064112111687 | epot = -21.3688330068161 | etot = -16.6033616581561 +946000 ekin = 2.36057360323902 | erot = 2.87561909021941 | epot = -21.3642087487724 | etot = -16.128016055314 +947000 ekin = 2.0664007802554 | erot = 1.8712733843037 | epot = -21.3615863875836 | etot = -17.4239122230245 +948000 ekin = 1.84827298766581 | erot = 1.37746869479931 | epot = -21.4042186851624 | etot = -18.1784770026972 +949000 ekin = 1.76268582715986 | erot = 2.31704980534492 | epot = -21.4240851264671 | etot = -17.3443494939624 +950000 ekin = 1.71596526195605 | erot = 2.24238613701562 | epot = -21.4136184248624 | etot = -17.4552670258908 +951000 ekin = 1.97739431794919 | erot = 2.32356723589743 | epot = -21.4746626443703 | etot = -17.1737010905236 +952000 ekin = 2.93969915889367 | erot = 2.72641565709973 | epot = -21.5183559681327 | etot = -15.8522411521393 +953000 ekin = 2.94576770934606 | erot = 2.38856498634115 | epot = -21.5141407104899 | etot = -16.1798080148027 +954000 ekin = 3.09120782928501 | erot = 1.98547863545544 | epot = -21.4220978424351 | etot = -16.3454113776947 +955000 ekin = 3.57635302907509 | erot = 2.07344226252239 | epot = -21.3055276294275 | etot = -15.65573233783 +956000 ekin = 2.96199697760255 | erot = 3.68176573533001 | epot = -21.1569123839441 | etot = -14.5131496710115 +957000 ekin = 2.99343140156395 | erot = 2.6641673976979 | epot = -20.9767503534011 | etot = -15.3191515541393 +958000 ekin = 2.66519710291016 | erot = 2.94296730915348 | epot = -20.778322783175 | etot = -15.1701583711114 +959000 ekin = 1.92859078964251 | erot = 2.44737003089627 | epot = -20.7022563699757 | etot = -16.3262955494369 +960000 ekin = 1.49451727360012 | erot = 3.13583888779427 | epot = -20.7118848436939 | etot = -16.0815286822995 +961000 ekin = 1.95030797402212 | erot = 2.08601754519332 | epot = -20.7116280307748 | etot = -16.6753025115593 +962000 ekin = 2.02519672504697 | erot = 1.8993614904036 | epot = -20.7772856698007 | etot = -16.8527274543501 +963000 ekin = 1.81866098250674 | erot = 2.47413067985077 | epot = -20.8446590259958 | etot = -16.5518673636383 +964000 ekin = 2.82274927013719 | erot = 2.43518028535965 | epot = -20.9038261011269 | etot = -15.64589654563 +965000 ekin = 2.55107687208175 | erot = 2.29878175210651 | epot = -20.9717669792334 | etot = -16.1219083550452 +966000 ekin = 2.1200913755337 | erot = 2.2846988725502 | epot = -21.0606259488472 | etot = -16.6558357007633 +967000 ekin = 1.58229605946639 | erot = 3.55757301639252 | epot = -21.1224849810159 | etot = -15.982615905157 +968000 ekin = 1.95011274740584 | erot = 2.3752003899703 | epot = -21.1147445818894 | etot = -16.7894314445132 +969000 ekin = 2.19259033480515 | erot = 2.45911844664679 | epot = -21.0841141670188 | etot = -16.4324053855669 +970000 ekin = 1.87048608890169 | erot = 2.95646346755995 | epot = -21.0142741201673 | etot = -16.1873245637056 +971000 ekin = 1.950153162929 | erot = 3.0717285905854 | epot = -20.9854323440231 | etot = -15.9635505905087 +972000 ekin = 1.93197938125398 | erot = 2.56232300543577 | epot = -20.9700672251306 | etot = -16.4757648384409 +973000 ekin = 2.21536036218028 | erot = 2.92680374210101 | epot = -20.9735070987956 | etot = -15.8313429945143 +974000 ekin = 2.53787477442507 | erot = 2.68950390909793 | epot = -20.9249780227203 | etot = -15.6975993391973 +975000 ekin = 3.3832404833891 | erot = 2.33888514036507 | epot = -20.8975294326534 | etot = -15.1754038088992 +976000 ekin = 2.84644457799265 | erot = 3.11578234174529 | epot = -20.8919958508098 | etot = -14.9297689310719 +977000 ekin = 2.71728271399263 | erot = 2.50842582300821 | epot = -20.8689034899506 | etot = -15.6431949529497 +978000 ekin = 1.79447160570111 | erot = 2.0736426807417 | epot = -20.8420102217514 | etot = -16.9738959353086 +979000 ekin = 1.87121723303036 | erot = 2.21930404593537 | epot = -20.7748213462523 | etot = -16.6843000672865 +980000 ekin = 1.92329753072694 | erot = 1.58075512357095 | epot = -20.7449893755876 | etot = -17.2409367212897 +981000 ekin = 1.54378956643562 | erot = 2.05667260838343 | epot = -20.8055475552994 | etot = -17.2050853804803 +982000 ekin = 1.84106018589786 | erot = 1.96434982363189 | epot = -20.9115392638984 | etot = -17.1061292543687 +983000 ekin = 2.72419781781661 | erot = 1.79041192395563 | epot = -20.935370561762 | etot = -16.4207608199898 +984000 ekin = 3.62592878226169 | erot = 2.63360520982709 | epot = -21.0391300854773 | etot = -14.7795960933885 +985000 ekin = 2.94852029277516 | erot = 2.17123324675229 | epot = -21.210668025134 | etot = -16.0909144856065 +986000 ekin = 2.87308205004233 | erot = 2.17802315487852 | epot = -21.3375937115616 | etot = -16.2864885066408 +987000 ekin = 3.37012638403781 | erot = 2.51985184465596 | epot = -21.4043627880157 | etot = -15.514384559322 +988000 ekin = 3.46870329025365 | erot = 3.24288958557111 | epot = -21.4574256625201 | etot = -14.7458327866953 +989000 ekin = 2.84167714920458 | erot = 2.20794124486355 | epot = -21.6063889534189 | etot = -16.5567705593508 +990000 ekin = 2.79616762915596 | erot = 1.83962543905575 | epot = -21.6049428673847 | etot = -16.969149799173 +991000 ekin = 3.12376374867622 | erot = 3.19217780569165 | epot = -21.5124272449002 | etot = -15.1964856905324 +992000 ekin = 3.28266282243327 | erot = 2.63435990952508 | epot = -21.3973672594977 | etot = -15.4803445275393 +993000 ekin = 3.03845590773447 | erot = 2.22451011589011 | epot = -21.3214832241627 | etot = -16.0585172005382 +994000 ekin = 3.17417330085466 | erot = 2.79358287085479 | epot = -21.2400043434466 | etot = -15.2722481717371 +995000 ekin = 3.20646780888655 | erot = 1.72565517852613 | epot = -21.1372155372729 | etot = -16.2050925498602 +996000 ekin = 3.05109485375234 | erot = 3.18000631651671 | epot = -21.0952864235923 | etot = -14.8641852533233 +997000 ekin = 2.95625677593347 | erot = 3.15916554858247 | epot = -21.058148007987 | etot = -14.942725683471 +998000 ekin = 3.06605914614908 | erot = 1.97682176881012 | epot = -20.9834240684974 | etot = -15.9405431535382 +999000 ekin = 2.08919327368179 | erot = 2.76364485800616 | epot = -20.9705413117635 | etot = -16.1177031800756 +1000000 ekin = 2.11761701334905 | erot = 2.1409630347026 | epot = -20.9096627221725 | etot = -16.6510826741208 + 1000000 0.094116312 -1.3659956 0.059141691 -1.1745029 -3.0654283e-05 +Loop time of 43.6978 on 1 procs for 1000000 steps with 16 atoms + +Performance: 19772.150 tau/day, 22884.433 timesteps/s +98.6% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 32.769 | 32.769 | 32.769 | 0.0 | 74.99 +Bond | 0.93071 | 0.93071 | 0.93071 | 0.0 | 2.13 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.19584 | 0.19584 | 0.19584 | 0.0 | 0.45 +Output | 1e-05 | 1e-05 | 1e-05 | 0.0 | 0.00 +Modify | 9.4507 | 9.4507 | 9.4507 | 0.0 | 21.63 +Other | | 0.3515 | | | 0.80 + +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: 116 ave 116 max 116 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 116 +Ave neighs/atom = 7.25 +Ave special neighs/atom = 3.75 +Neighbor list builds = 0 +Dangerous builds = 0 + +#write_restart config.${number}.* +Total wall time: 0:00:43 diff --git a/examples/USER/cgdna/examples/oxDNA2/duplex2/log.18Jun19.duplex2.g++.4 b/examples/USER/cgdna/examples/oxDNA2/duplex2/log.18Jun19.duplex2.g++.4 new file mode 100644 index 0000000000..8989bce5ef --- /dev/null +++ b/examples/USER/cgdna/examples/oxDNA2/duplex2/log.18Jun19.duplex2.g++.4 @@ -0,0 +1,1173 @@ +LAMMPS (18 Jun 2019) +variable number equal 2 +variable ofreq equal 1000 +variable efreq equal 1000 +variable T equal 0.1 +units lj + +dimension 3 + +newton off + +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 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 + special bonds CPU = 0.000162 secs + read_data CPU = 0.002971 secs + +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 oxdna2/fene +bond_coeff * 2.0 0.25 0.7564 + +# oxDNA pair interactions +pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh +pair_coeff * * oxdna2/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 +pair_coeff * * oxdna2/stk seqav ${T} 1.3523 2.6717 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 * * oxdna2/stk seqav 0.1 1.3523 2.6717 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 * * oxdna2/hbond seqav 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 oxdna2/hbond seqav 1.0678 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 oxdna2/hbond seqav 1.0678 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 * * oxdna2/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 * * oxdna2/coaxstk 58.5 0.4 0.6 0.22 0.58 2.0 2.891592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 40.0 3.116592653589793 +pair_coeff * * oxdna2/dh ${T} 1.0 0.815 +pair_coeff * * oxdna2/dh 0.1 1.0 0.815 + +# NVE ensemble +#fix 1 all nve/dot +fix 1 all nve/dotc/langevin ${T} ${T} 0.03 457145 angmom 10 +fix 1 all nve/dotc/langevin 0.1 ${T} 0.03 457145 angmom 10 +fix 1 all nve/dotc/langevin 0.1 0.1 0.03 457145 angmom 10 +#fix 1 all nve/asphere +#fix 2 all langevin ${T} ${T} 0.03 457145 angmom 10 + +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 = ${etot}" screen yes +fix 5 all print 1000 "$(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_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 = 2.6274 + ghost atom cutoff = 2.6274 + binsize = 1.3137, bins = 31 31 31 + 6 neighbor lists, perpetual/occasional/extra = 6 0 0 + (1) pair oxdna2/excv, perpetual + attributes: half, newton off + pair build: half/bin/newtoff + stencil: half/bin/3d/newtoff + bin: standard + (2) pair oxdna2/stk, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (3) pair oxdna2/hbond, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (4) pair oxdna2/xstk, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (5) pair oxdna2/coaxstk, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (6) pair oxdna2/dh, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 7.777 | 7.959 | 8.142 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0 -1.5358787 0.0096742456 -1.5262045 1.0127369e-05 +1000 ekin = 1.34554291364716 | erot = 2.30525041754444 | epot = -24.3924150888896 | etot = -20.741621757698 +2000 ekin = 2.15972469811184 | erot = 2.1628675965276 | epot = -24.3548203354875 | etot = -20.0322280408481 +3000 ekin = 3.26433550542939 | erot = 2.76107866472087 | epot = -24.2947953202752 | etot = -18.269381150125 +4000 ekin = 1.9203212531997 | erot = 2.133394384253 | epot = -24.234098584123 | etot = -20.1803829466703 +5000 ekin = 1.35481075814721 | erot = 2.00854026688447 | epot = -24.1768963201279 | etot = -20.8135452950963 +6000 ekin = 2.18974627635306 | erot = 1.73271671162436 | epot = -24.1096616118305 | etot = -20.1871986238531 +7000 ekin = 2.65472853187395 | erot = 1.73258720631297 | epot = -24.0561118130561 | etot = -19.6687960748691 +8000 ekin = 2.51192327964357 | erot = 2.34132844779952 | epot = -23.9708695663488 | etot = -19.1176178389058 +9000 ekin = 2.24554900802464 | erot = 2.0522939078286 | epot = -23.874757758319 | etot = -19.5769148424658 +10000 ekin = 2.36227360512089 | erot = 1.80185994066737 | epot = -23.7793375260418 | etot = -19.6152039802535 +11000 ekin = 2.03264234985168 | erot = 1.68707706801736 | epot = -23.7396221351636 | etot = -20.0199027172945 +12000 ekin = 2.66329111303325 | erot = 2.49804687909781 | epot = -23.7366995564469 | etot = -18.5753615643158 +13000 ekin = 1.89677055811531 | erot = 2.34624821263612 | epot = -23.6591067615901 | etot = -19.4160879908387 +14000 ekin = 1.91279445145792 | erot = 2.13129118502405 | epot = -23.6468743458148 | etot = -19.6027887093328 +15000 ekin = 2.41876331112169 | erot = 2.07362128417238 | epot = -23.5767792498568 | etot = -19.0843946545628 +16000 ekin = 2.76615310647131 | erot = 1.19495009524763 | epot = -23.4862363509196 | etot = -19.5251331492006 +17000 ekin = 2.45632569069911 | erot = 2.37627186077148 | epot = -23.500787861849 | etot = -18.6681903103784 +18000 ekin = 2.18348858414473 | erot = 2.46933014500077 | epot = -23.5223047738331 | etot = -18.8694860446876 +19000 ekin = 2.2074746303434 | erot = 2.45349372324724 | epot = -23.4618353655003 | etot = -18.8008670119096 +20000 ekin = 2.06964129991908 | erot = 1.80832666230414 | epot = -23.4930879797962 | etot = -19.615120017573 +21000 ekin = 2.26572194434983 | erot = 2.76680470094409 | epot = -23.5023070260553 | etot = -18.4697803807614 +22000 ekin = 2.69295306575102 | erot = 1.86984875574017 | epot = -23.4463493063166 | etot = -18.8835474848254 +23000 ekin = 1.99930153068661 | erot = 2.27735339437466 | epot = -23.3493214662276 | etot = -19.0726665411663 +24000 ekin = 2.20679650752062 | erot = 2.98147599881873 | epot = -23.273517698415 | etot = -18.0852451920757 +25000 ekin = 2.28085541692287 | erot = 2.99165466281124 | epot = -23.2072100929465 | etot = -17.9347000132124 +26000 ekin = 1.9530124305314 | erot = 2.81680126246586 | epot = -23.0636678500934 | etot = -18.2938541570962 +27000 ekin = 1.96948983508855 | erot = 2.69266617300682 | epot = -22.9870601707012 | etot = -18.3249041626058 +28000 ekin = 2.02061868464074 | erot = 2.37038530969117 | epot = -22.9383598315964 | etot = -18.5473558372645 +29000 ekin = 2.51387846128098 | erot = 2.0265039132053 | epot = -22.888959880923 | etot = -18.3485775064367 +30000 ekin = 1.95889729807242 | erot = 2.1170713545074 | epot = -22.7896312662562 | etot = -18.7136626136764 +31000 ekin = 1.81775203419098 | erot = 2.326796842935 | epot = -22.7561124537192 | etot = -18.6115635765932 +32000 ekin = 1.87947265787065 | erot = 2.0009346769358 | epot = -22.8533570528062 | etot = -18.9729497179997 +33000 ekin = 1.77435214491107 | erot = 1.82826131933673 | epot = -22.8632647352802 | etot = -19.2606512710324 +34000 ekin = 2.27098719472917 | erot = 3.11275511420439 | epot = -22.9527052663856 | etot = -17.5689629574521 +35000 ekin = 2.88921171289845 | erot = 1.82538384737236 | epot = -23.0316569923336 | etot = -18.3170614320628 +36000 ekin = 2.40471013682393 | erot = 2.59817148723643 | epot = -23.1277697887139 | etot = -18.1248881646536 +37000 ekin = 2.23499312928139 | erot = 1.74662115184433 | epot = -23.1542126827759 | etot = -19.1725984016501 +38000 ekin = 2.13875747252781 | erot = 3.07733571118648 | epot = -23.0916051545794 | etot = -17.8755119708651 +39000 ekin = 2.08901196654187 | erot = 2.81975762995374 | epot = -23.0796147800379 | etot = -18.1708451835423 +40000 ekin = 2.95155149177527 | erot = 2.19459039829335 | epot = -23.141500571363 | etot = -17.9953586812944 +41000 ekin = 2.49235596566196 | erot = 3.45295839915509 | epot = -23.115526015811 | etot = -17.1702116509939 +42000 ekin = 2.58401591894786 | erot = 3.0976076851145 | epot = -23.0181097727229 | etot = -17.3364861686605 +43000 ekin = 2.17593293893362 | erot = 2.65403748718844 | epot = -22.8962504257564 | etot = -18.0662799996343 +44000 ekin = 2.34068034665607 | erot = 3.294882771572 | epot = -22.8143844644656 | etot = -17.1788213462375 +45000 ekin = 1.87200112415306 | erot = 3.49863859200052 | epot = -22.6989374637074 | etot = -17.3282977475538 +46000 ekin = 2.60943921333194 | erot = 2.23170007842725 | epot = -22.5884035122493 | etot = -17.7472642204901 +47000 ekin = 1.89594756436345 | erot = 3.4002587629387 | epot = -22.4938472923117 | etot = -17.1976409650096 +48000 ekin = 2.49339593279701 | erot = 2.5104785556399 | epot = -22.5372062210456 | etot = -17.5333317326087 +49000 ekin = 3.2041407554348 | erot = 2.17669016194865 | epot = -22.5688036423094 | etot = -17.1879727249259 +50000 ekin = 2.93024070185999 | erot = 1.55416219951966 | epot = -22.6087903765995 | etot = -18.1243874752199 +51000 ekin = 2.8585759501124 | erot = 2.69193261792584 | epot = -22.6228353253324 | etot = -17.0723267572942 +52000 ekin = 2.3079418078843 | erot = 1.84260643306147 | epot = -22.6230480697441 | etot = -18.4724998287983 +53000 ekin = 3.1803685919024 | erot = 1.67451273370508 | epot = -22.6834814309773 | etot = -17.8286001053698 +54000 ekin = 2.6151376953128 | erot = 1.96091197875017 | epot = -22.7484551927013 | etot = -18.1724055186384 +55000 ekin = 3.1639577845443 | erot = 2.86286196426802 | epot = -22.7917236196438 | etot = -16.7649038708315 +56000 ekin = 2.52994034294643 | erot = 3.05544364249365 | epot = -22.7651844773103 | etot = -17.1798004918702 +57000 ekin = 2.40889871674401 | erot = 3.4525690879514 | epot = -22.7113139496974 | etot = -16.849846145002 +58000 ekin = 1.9363727739706 | erot = 2.52762778976703 | epot = -22.6468058892224 | etot = -18.1828053254848 +59000 ekin = 2.55505415922972 | erot = 3.52385701835933 | epot = -22.6037443858311 | etot = -16.5248332082421 +60000 ekin = 2.80945252332612 | erot = 2.88606183204889 | epot = -22.5227874119079 | etot = -16.8272730565329 +61000 ekin = 2.69750183117722 | erot = 2.55373633146433 | epot = -22.4306469225965 | etot = -17.1794087599549 +62000 ekin = 2.74494354639602 | erot = 2.23074517653766 | epot = -22.3675792436719 | etot = -17.3918905207383 +63000 ekin = 2.66335513293138 | erot = 2.46159865380861 | epot = -22.3527707145482 | etot = -17.2278169278082 +64000 ekin = 2.12832019835147 | erot = 2.78772793164811 | epot = -22.3048690294469 | etot = -17.3888208994473 +65000 ekin = 1.88429801911228 | erot = 2.70719871478483 | epot = -22.3342736701749 | etot = -17.7427769362778 +66000 ekin = 2.77106091929282 | erot = 1.94126620531915 | epot = -22.338257942783 | etot = -17.625930818171 +67000 ekin = 2.53561386235746 | erot = 2.45901054739082 | epot = -22.3780784743028 | etot = -17.3834540645545 +68000 ekin = 2.9678648663671 | erot = 1.95502711706149 | epot = -22.4420512915713 | etot = -17.5191593081427 +69000 ekin = 2.61501630036274 | erot = 2.2429513448561 | epot = -22.3607835407198 | etot = -17.502815895501 +70000 ekin = 2.41492598760663 | erot = 2.80885610657203 | epot = -22.2905725083407 | etot = -17.066790414162 +71000 ekin = 2.65062529541957 | erot = 2.88868401392431 | epot = -22.2951070257787 | etot = -16.7557977164349 +72000 ekin = 2.93273744051009 | erot = 2.82552508252073 | epot = -22.4016757930526 | etot = -16.6434132700218 +73000 ekin = 2.18922665452238 | erot = 3.03559183860538 | epot = -22.4509770394845 | etot = -17.2261585463568 +74000 ekin = 2.16074843540078 | erot = 2.83668185121384 | epot = -22.4374624006144 | etot = -17.4400321139998 +75000 ekin = 1.52329638473031 | erot = 1.91520672578907 | epot = -22.5623153080324 | etot = -19.123812197513 +76000 ekin = 1.89250964827726 | erot = 2.83358650938892 | epot = -22.6698326202442 | etot = -17.943736462578 +77000 ekin = 2.82066630152179 | erot = 3.19779433197964 | epot = -22.7402096770599 | etot = -16.7217490435584 +78000 ekin = 2.42603824235662 | erot = 2.82319136688957 | epot = -22.7334053911689 | etot = -17.4841757819227 +79000 ekin = 2.1571494738421 | erot = 1.67722302323495 | epot = -22.7616861631187 | etot = -18.9273136660417 +80000 ekin = 2.3760789053548 | erot = 2.58372913427157 | epot = -22.6889139769023 | etot = -17.729105937276 +81000 ekin = 2.73468961033338 | erot = 1.92748741387075 | epot = -22.6388260929897 | etot = -17.9766490687856 +82000 ekin = 1.90565370838817 | erot = 1.71715050303634 | epot = -22.5547415381056 | etot = -18.9319373266811 +83000 ekin = 1.63698443616271 | erot = 1.88092293220519 | epot = -22.4792739412377 | etot = -18.9613665728698 +84000 ekin = 1.65571812906993 | erot = 2.10290321918187 | epot = -22.4031972735297 | etot = -18.6445759252779 +85000 ekin = 2.40863681830855 | erot = 2.04741059095057 | epot = -22.321221903585 | etot = -17.8651744943259 +86000 ekin = 2.50560893716733 | erot = 1.80624308622105 | epot = -22.3789065133115 | etot = -18.0670544899231 +87000 ekin = 2.13576456371582 | erot = 1.97115993651017 | epot = -22.4335511413526 | etot = -18.3266266411266 +88000 ekin = 1.74897318407528 | erot = 2.37233945814529 | epot = -22.4142028246849 | etot = -18.2928901824643 +89000 ekin = 1.85559683216276 | erot = 3.29559734355419 | epot = -22.4519626048678 | etot = -17.3007684291509 +90000 ekin = 2.22181579992018 | erot = 2.33948779846394 | epot = -22.5289826258985 | etot = -17.9676790275144 +91000 ekin = 2.40596540834273 | erot = 3.11545124680293 | epot = -22.4975752624166 | etot = -16.9761586072709 +92000 ekin = 2.6773157744569 | erot = 3.00279439655287 | epot = -22.4834827179575 | etot = -16.8033725469477 +93000 ekin = 3.0427813598525 | erot = 3.03722776158512 | epot = -22.4121259471479 | etot = -16.3321168257103 +94000 ekin = 3.20507830840023 | erot = 1.86440047317737 | epot = -22.5079833350679 | etot = -17.4385045534903 +95000 ekin = 3.4839955648833 | erot = 2.87934575393031 | epot = -22.5675869456428 | etot = -16.2042456268292 +96000 ekin = 2.8873631080951 | erot = 2.38554372248299 | epot = -22.5453635283434 | etot = -17.2724566977653 +97000 ekin = 1.92899149350272 | erot = 2.09886479790579 | epot = -22.5208382020819 | etot = -18.4929819106733 +98000 ekin = 2.21420868967462 | erot = 3.66528252896999 | epot = -22.4426781355708 | etot = -16.5631869169262 +99000 ekin = 1.98238051924192 | erot = 2.77358159119584 | epot = -22.3579409961467 | etot = -17.6019788857089 +100000 ekin = 1.80278462349605 | erot = 2.65457154995031 | epot = -22.2926900475079 | etot = -17.8353338740616 +101000 ekin = 2.14042196591663 | erot = 2.38610603254675 | epot = -22.2789462117326 | etot = -17.7524182132692 +102000 ekin = 1.54923043145398 | erot = 2.30485616158943 | epot = -22.27519637673 | etot = -18.4211097836866 +103000 ekin = 1.66618004359352 | erot = 2.82192794888076 | epot = -22.3284746660305 | etot = -17.8403666735562 +104000 ekin = 1.8840390723585 | erot = 3.37607054348826 | epot = -22.4068162519772 | etot = -17.1467066361304 +105000 ekin = 2.08970806137592 | erot = 2.01278733908098 | epot = -22.450865561264 | etot = -18.3483701608071 +106000 ekin = 2.87186619049714 | erot = 1.95029477179727 | epot = -22.46479383237 | etot = -17.6426328700756 +107000 ekin = 2.28516102595382 | erot = 1.55115426482475 | epot = -22.420448971169 | etot = -18.5841336803904 +108000 ekin = 2.4440862469061 | erot = 1.71323205815914 | epot = -22.4934628688132 | etot = -18.336144563748 +109000 ekin = 2.33376449416318 | erot = 2.92962175925398 | epot = -22.4792154966925 | etot = -17.2158292432753 +110000 ekin = 2.7815613020599 | erot = 2.36483486971455 | epot = -22.4384263756784 | etot = -17.2920302039039 +111000 ekin = 2.32472851347632 | erot = 2.09554567134105 | epot = -22.3756448055424 | etot = -17.955370620725 +112000 ekin = 2.91126509700492 | erot = 1.8278781240038 | epot = -22.2278235937356 | etot = -17.4886803727269 +113000 ekin = 2.82522334536064 | erot = 1.67936756938672 | epot = -22.2030639545535 | etot = -17.6984730398062 +114000 ekin = 3.42964629994365 | erot = 2.67287683722422 | epot = -22.3274259722919 | etot = -16.224902835124 +115000 ekin = 3.0542495603856 | erot = 1.72370226125566 | epot = -22.3530732875163 | etot = -17.575121465875 +116000 ekin = 3.19934505541307 | erot = 3.20304074939432 | epot = -22.4112422200445 | etot = -16.0088564152371 +117000 ekin = 3.03942349360439 | erot = 2.40720645224432 | epot = -22.3646852618703 | etot = -16.9180553160216 +118000 ekin = 3.21704225120818 | erot = 1.46425401673931 | epot = -22.2864155249032 | etot = -17.6051192569557 +119000 ekin = 2.33989996826882 | erot = 3.07668030790319 | epot = -22.2283862990246 | etot = -16.8118060228526 +120000 ekin = 1.93772242476321 | erot = 2.20130457047854 | epot = -22.1620199969907 | etot = -18.022993001749 +121000 ekin = 1.94013950333198 | erot = 3.08987281123525 | epot = -22.1565667857742 | etot = -17.126554471207 +122000 ekin = 1.68663003450368 | erot = 1.73461876453175 | epot = -22.2565715090021 | etot = -18.8353227099667 +123000 ekin = 1.72841976989173 | erot = 2.32750063038672 | epot = -22.3665160016578 | etot = -18.3105956013793 +124000 ekin = 2.73468934475335 | erot = 1.93313584543739 | epot = -22.378088078826 | etot = -17.7102628886353 +125000 ekin = 2.77507735763211 | erot = 1.95244582221334 | epot = -22.3863676939847 | etot = -17.6588445141392 +126000 ekin = 2.04549959008918 | erot = 1.485897173428 | epot = -22.4226219879524 | etot = -18.8912252244352 +127000 ekin = 1.86410777734907 | erot = 1.58829497411524 | epot = -22.4027380289015 | etot = -18.9503352774372 +128000 ekin = 1.63329448006254 | erot = 1.88032753965974 | epot = -22.3918784566533 | etot = -18.8782564369311 +129000 ekin = 2.51522192674941 | erot = 2.38822614049102 | epot = -22.396225517968 | etot = -17.4927774507275 +130000 ekin = 1.61191166117177 | erot = 2.81688343133435 | epot = -22.341565060394 | etot = -17.9127699678878 +131000 ekin = 2.29569747740708 | erot = 2.2886876976091 | epot = -22.2184139794107 | etot = -17.6340288043945 +132000 ekin = 2.97393694467802 | erot = 2.3613525440602 | epot = -22.1410658382525 | etot = -16.8057763495143 +133000 ekin = 2.01357676743257 | erot = 2.125828419273 | epot = -22.1312019600638 | etot = -17.9917967733582 +134000 ekin = 1.56048037412857 | erot = 2.84208065022547 | epot = -22.0682869067536 | etot = -17.6657258823995 +135000 ekin = 1.79811942319758 | erot = 2.40075843487508 | epot = -22.0853555614258 | etot = -17.8864777033532 +136000 ekin = 1.63631696233012 | erot = 2.13166656554854 | epot = -22.0879615470249 | etot = -18.3199780191463 +137000 ekin = 2.36040439516093 | erot = 1.93785486632901 | epot = -22.1234845924018 | etot = -17.8252253309118 +138000 ekin = 2.94591421775872 | erot = 1.58866111192914 | epot = -22.1783168558241 | etot = -17.6437415261363 +139000 ekin = 3.17560544591524 | erot = 2.24933296614107 | epot = -22.2966418842012 | etot = -16.8717034721449 +140000 ekin = 2.24781162873235 | erot = 3.05934139328612 | epot = -22.4681108223249 | etot = -17.1609578003064 +141000 ekin = 1.89078628042285 | erot = 3.13246933186326 | epot = -22.730922227649 | etot = -17.7076666153629 +142000 ekin = 2.51033894675651 | erot = 2.4942894309123 | epot = -22.8404165502847 | etot = -17.8357881726159 +143000 ekin = 2.40438807844298 | erot = 2.71461817456284 | epot = -22.8207220890738 | etot = -17.7017158360679 +144000 ekin = 1.9307425487964 | erot = 2.67760329085926 | epot = -22.6973757396236 | etot = -18.0890298999679 +145000 ekin = 1.82681171280412 | erot = 1.73674169257736 | epot = -22.6628534675149 | etot = -19.0993000621335 +146000 ekin = 2.42423538163981 | erot = 2.0908776294658 | epot = -22.6072904345337 | etot = -18.0921774234281 +147000 ekin = 1.44607209743073 | erot = 1.8801263906251 | epot = -22.5001275476876 | etot = -19.1739290596318 +148000 ekin = 1.9349809420382 | erot = 2.57774390934154 | epot = -22.4721664357448 | etot = -17.9594415843651 +149000 ekin = 2.02370265642699 | erot = 3.3179576458013 | epot = -22.3745153112138 | etot = -17.0328550089855 +150000 ekin = 2.48124469844233 | erot = 2.68185291250579 | epot = -22.1950329772129 | etot = -17.0319353662648 +151000 ekin = 2.76319440452884 | erot = 1.87355938382631 | epot = -21.986630645846 | etot = -17.3498768574909 +152000 ekin = 2.77453107952051 | erot = 1.77016628972892 | epot = -21.7977108098427 | etot = -17.2530134405933 +153000 ekin = 3.08827014622555 | erot = 1.80976617511255 | epot = -21.6910123469878 | etot = -16.7929760256497 +154000 ekin = 2.32051051770812 | erot = 2.18004857730092 | epot = -21.6406733490634 | etot = -17.1401142540543 +155000 ekin = 1.95766873014157 | erot = 2.67064554154836 | epot = -21.7315745360126 | etot = -17.1032602643227 +156000 ekin = 2.69830438989808 | erot = 2.24987636164771 | epot = -21.7962907570244 | etot = -16.8481100054786 +157000 ekin = 3.89340900899948 | erot = 2.73733315325155 | epot = -21.8437967078712 | etot = -15.2130545456202 +158000 ekin = 2.84737207100033 | erot = 2.70157958556583 | epot = -21.878244439129 | etot = -16.3292927825628 +159000 ekin = 3.1312088996125 | erot = 2.65375527842548 | epot = -21.8350703791794 | etot = -16.0501062011414 +160000 ekin = 2.54316260055464 | erot = 3.27950281054041 | epot = -21.8888467298127 | etot = -16.0661813187176 +161000 ekin = 2.49549109190181 | erot = 2.45028506429479 | epot = -21.8585593359585 | etot = -16.9127831797619 +162000 ekin = 3.05200272259994 | erot = 2.59164651185653 | epot = -21.8439750046483 | etot = -16.2003257701918 +163000 ekin = 3.30374280597553 | erot = 2.24193960212662 | epot = -21.8717863279577 | etot = -16.3261039198555 +164000 ekin = 3.53081155329031 | erot = 2.22419322011391 | epot = -21.8162094860939 | etot = -16.0612047126897 +165000 ekin = 2.48919804649027 | erot = 2.59105984700639 | epot = -21.7395563276218 | etot = -16.6592984341251 +166000 ekin = 2.14880495285182 | erot = 3.05770380831398 | epot = -21.6850566092694 | etot = -16.4785478481036 +167000 ekin = 2.78181890034675 | erot = 2.90402826001928 | epot = -21.5971987360122 | etot = -15.9113515756462 +168000 ekin = 1.74726050172142 | erot = 2.76898886506121 | epot = -21.490566893224 | etot = -16.9743175264414 +169000 ekin = 1.8134289785439 | erot = 2.45780601602371 | epot = -21.4680710936728 | etot = -17.1968360991052 +170000 ekin = 1.69364478039988 | erot = 2.87928997590297 | epot = -21.4668806356843 | etot = -16.8939458793814 +171000 ekin = 2.14879448642638 | erot = 1.61442218455815 | epot = -21.3172106430715 | etot = -17.553993972087 +172000 ekin = 1.68431962963431 | erot = 2.36087816720612 | epot = -21.1539793618528 | etot = -17.1087815650124 +173000 ekin = 2.05784071815669 | erot = 2.17142592689102 | epot = -21.0926393885011 | etot = -16.8633727434534 +174000 ekin = 2.49611606122761 | erot = 3.09665692560806 | epot = -20.9460348670979 | etot = -15.3532618802622 +175000 ekin = 2.61673440848865 | erot = 2.88720331620426 | epot = -20.8525764091519 | etot = -15.348638684459 +176000 ekin = 2.16190213742438 | erot = 2.672518464664 | epot = -20.8442274508468 | etot = -16.0098068487584 +177000 ekin = 2.83236394902013 | erot = 2.81489135382763 | epot = -20.925759607446 | etot = -15.2785043045983 +178000 ekin = 3.17804494293424 | erot = 1.88346790512585 | epot = -21.0677853312893 | etot = -16.0062724832292 +179000 ekin = 2.33267448424065 | erot = 2.85731052069525 | epot = -21.1181390109479 | etot = -15.928154006012 +180000 ekin = 2.39061531304011 | erot = 2.93791308776 | epot = -21.1146449531392 | etot = -15.786116552339 +181000 ekin = 2.79990361156737 | erot = 3.28891520287386 | epot = -21.0834365456108 | etot = -14.9946177311695 +182000 ekin = 3.02616507870526 | erot = 2.3341432703009 | epot = -21.0600545808659 | etot = -15.6997462318597 +183000 ekin = 2.45290144562467 | erot = 2.21141617846262 | epot = -20.911866387917 | etot = -16.2475487638297 +184000 ekin = 2.56560515060991 | erot = 2.7739810551646 | epot = -20.6989716212004 | etot = -15.3593854154259 +185000 ekin = 2.17586139274635 | erot = 1.95913868179524 | epot = -20.5985322435751 | etot = -16.4635321690335 +186000 ekin = 2.07303044902321 | erot = 3.15122816264525 | epot = -20.4965070011281 | etot = -15.2722483894597 +187000 ekin = 2.44319481307615 | erot = 1.92784212082443 | epot = -20.5124982035642 | etot = -16.1414612696636 +188000 ekin = 2.28870879542405 | erot = 2.8871121346017 | epot = -20.6323506293031 | etot = -15.4565296992773 +189000 ekin = 1.68047280237829 | erot = 3.05535775765803 | epot = -20.6378101864803 | etot = -15.901979626444 +190000 ekin = 1.97184665786397 | erot = 2.95271452778009 | epot = -20.6376534135265 | etot = -15.7130922278825 +191000 ekin = 2.30626539196432 | erot = 2.64854814117512 | epot = -20.6037323569656 | etot = -15.6489188238262 +192000 ekin = 3.54976671698926 | erot = 2.91090725702116 | epot = -20.5525508832509 | etot = -14.0918769092405 +193000 ekin = 2.63938438600422 | erot = 3.14409581682352 | epot = -20.5892132844066 | etot = -14.8057330815789 +194000 ekin = 2.67903757365037 | erot = 2.30768318132376 | epot = -20.4753987179501 | etot = -15.488677962976 +195000 ekin = 1.89257615363314 | erot = 2.64508051866103 | epot = -20.4197880125065 | etot = -15.8821313402123 +196000 ekin = 2.29151017050607 | erot = 2.32636787964875 | epot = -20.4440761857987 | etot = -15.8261981356438 +197000 ekin = 2.48344018982905 | erot = 2.5654400941963 | epot = -20.516126938087 | etot = -15.4672466540616 +198000 ekin = 2.01386156849612 | erot = 1.52779840514975 | epot = -20.537160292649 | etot = -16.9955003190031 +199000 ekin = 1.50729232131931 | erot = 2.19878124720506 | epot = -20.5584754599868 | etot = -16.8524018914625 +200000 ekin = 1.64236235330806 | erot = 2.46736341802316 | epot = -20.5387924113648 | etot = -16.4290666400336 +201000 ekin = 2.627066472214 | erot = 2.61321940355396 | epot = -20.6089911163939 | etot = -15.3687052406259 +202000 ekin = 2.3129503751722 | erot = 2.54874856259559 | epot = -20.6732219111123 | etot = -15.8115229733445 +203000 ekin = 1.63961009223968 | erot = 2.10835750593015 | epot = -20.7002051999767 | etot = -16.9522376018069 +204000 ekin = 2.0558049009161 | erot = 1.9161072834091 | epot = -20.8154459612946 | etot = -16.8435337769694 +205000 ekin = 3.04603860094189 | erot = 3.24233043438682 | epot = -20.9297600758299 | etot = -14.6413910405012 +206000 ekin = 2.56775422508359 | erot = 2.20992928465512 | epot = -21.0192669133083 | etot = -16.2415834035696 +207000 ekin = 3.46597997409567 | erot = 2.48427015330086 | epot = -21.151399026488 | etot = -15.2011488990915 +208000 ekin = 2.51159742060494 | erot = 2.22948191756652 | epot = -21.2942477400986 | etot = -16.5531684019271 +209000 ekin = 3.78908644724162 | erot = 2.17660742759513 | epot = -21.4499700336111 | etot = -15.4842761587743 +210000 ekin = 3.03133642129733 | erot = 2.21595982730352 | epot = -21.5648709610245 | etot = -16.3175747124237 +211000 ekin = 1.63075564056512 | erot = 2.12650387194819 | epot = -21.6099552204253 | etot = -17.852695707912 +212000 ekin = 2.67694215598975 | erot = 2.47186432110288 | epot = -21.8481434074352 | etot = -16.6993369303425 +213000 ekin = 2.70688282449408 | erot = 1.96666534072978 | epot = -22.1170796448084 | etot = -17.4435314795845 +214000 ekin = 2.88993887341392 | erot = 3.16392577542175 | epot = -22.1689844550676 | etot = -16.1151198062319 +215000 ekin = 2.59587305508913 | erot = 1.84775314628517 | epot = -22.0799472955547 | etot = -17.6363210941804 +216000 ekin = 2.59710486720184 | erot = 2.79170232594871 | epot = -22.123050002636 | etot = -16.7342428094855 +217000 ekin = 2.50043297628753 | erot = 1.89569946865143 | epot = -22.2232445790842 | etot = -17.8271121341452 +218000 ekin = 2.42608117861514 | erot = 2.42380011003409 | epot = -22.2442965405807 | etot = -17.3944152519314 +219000 ekin = 2.31038806457503 | erot = 2.64910389607574 | epot = -22.2862511100887 | etot = -17.3267591494379 +220000 ekin = 1.69989575631519 | erot = 2.34717348369245 | epot = -22.2936253261379 | etot = -18.2465560861303 +221000 ekin = 2.0597604328414 | erot = 2.4617257870959 | epot = -22.2693428350923 | etot = -17.747856615155 +222000 ekin = 1.56778478035701 | erot = 2.12765432596982 | epot = -22.1639011265163 | etot = -18.4684620201895 +223000 ekin = 1.84761048251748 | erot = 1.88006246465219 | epot = -22.0932628941083 | etot = -18.3655899469387 +224000 ekin = 2.59436846043989 | erot = 2.94714248251079 | epot = -22.1101977210218 | etot = -16.5686867780711 +225000 ekin = 3.30446830369106 | erot = 2.86069163428051 | epot = -22.1130335717329 | etot = -15.9478736337614 +226000 ekin = 3.03148439961004 | erot = 2.0857715841185 | epot = -22.1515480756285 | etot = -17.0342920918999 +227000 ekin = 2.52473737037052 | erot = 3.1515233037479 | epot = -22.2272979755786 | etot = -16.5510373014602 +228000 ekin = 2.32773029487822 | erot = 2.67887550863523 | epot = -22.3289846157579 | etot = -17.3223788122445 +229000 ekin = 2.908632187774 | erot = 2.89972099244786 | epot = -22.4590990625921 | etot = -16.6507458823703 +230000 ekin = 2.30901008738396 | erot = 3.48892218468534 | epot = -22.5811133380347 | etot = -16.7831810659654 +231000 ekin = 2.09445974553368 | erot = 3.10137653837903 | epot = -22.6273628788262 | etot = -17.4315265949135 +232000 ekin = 2.11347252785341 | erot = 1.99214840222577 | epot = -22.6148559367411 | etot = -18.5092350066619 +233000 ekin = 2.31469131808302 | erot = 2.82702779723524 | epot = -22.573468078272 | etot = -17.4317489629538 +234000 ekin = 2.08691986790862 | erot = 2.09006771152617 | epot = -22.5768924885421 | etot = -18.3999049091073 +235000 ekin = 2.43602788311011 | erot = 2.79756094595935 | epot = -22.5841308018507 | etot = -17.3505419727812 +236000 ekin = 2.93232983655883 | erot = 3.05945149934941 | epot = -22.5011281720659 | etot = -16.5093468361576 +237000 ekin = 3.2236915032749 | erot = 3.26810349425041 | epot = -22.3869936414794 | etot = -15.8951986439541 +238000 ekin = 2.4674995923353 | erot = 2.31630563795609 | epot = -22.3210409459325 | etot = -17.5372357156411 +239000 ekin = 2.10887317283391 | erot = 2.47562990634415 | epot = -22.3008221039947 | etot = -17.7163190248166 +240000 ekin = 1.76092230208337 | erot = 2.62077674301801 | epot = -22.2503883436816 | etot = -17.8686892985802 +241000 ekin = 1.93966929781469 | erot = 1.41063904300121 | epot = -22.2367099354244 | etot = -18.8864015946085 +242000 ekin = 3.03220831764684 | erot = 2.02809667614523 | epot = -22.2529237351145 | etot = -17.1926187413224 +243000 ekin = 2.84396619393303 | erot = 1.7910064306681 | epot = -22.2768680265869 | etot = -17.6418954019858 +244000 ekin = 1.94630661585721 | erot = 2.3722540427007 | epot = -22.2272698315535 | etot = -17.9087091729956 +245000 ekin = 2.21268964174709 | erot = 2.75899365563147 | epot = -22.1926413343766 | etot = -17.2209580369981 +246000 ekin = 2.07547606015104 | erot = 2.22089229769683 | epot = -22.119471822751 | etot = -17.8231034649032 +247000 ekin = 1.58341517009487 | erot = 3.06778333448391 | epot = -22.0033087190277 | etot = -17.3521102144489 +248000 ekin = 2.1365138975527 | erot = 3.53502738921423 | epot = -21.8495423719646 | etot = -16.1780010851977 +249000 ekin = 2.17149547481658 | erot = 3.29316066315612 | epot = -21.813933670884 | etot = -16.3492775329113 +250000 ekin = 2.39365756609179 | erot = 2.39580124119371 | epot = -21.767733544404 | etot = -16.9782747371185 +251000 ekin = 1.2828204065042 | erot = 2.24293125468609 | epot = -21.7209613352709 | etot = -18.1952096740806 +252000 ekin = 1.76792385357404 | erot = 2.13774913157991 | epot = -21.715743646839 | etot = -17.8100706616851 +253000 ekin = 2.15844787240193 | erot = 2.59910839140098 | epot = -21.6939194867273 | etot = -16.9363632229244 +254000 ekin = 2.46988601582316 | erot = 1.99393049965303 | epot = -21.6738244724958 | etot = -17.2100079570196 +255000 ekin = 2.31014544453096 | erot = 2.03140480982291 | epot = -21.6888108217887 | etot = -17.3472605674348 +256000 ekin = 2.90570988017011 | erot = 2.61779108741197 | epot = -21.6304219101588 | etot = -16.1069209425767 +257000 ekin = 2.87227426842454 | erot = 2.08598550349753 | epot = -21.5998306482426 | etot = -16.6415708763206 +258000 ekin = 2.06365418401471 | erot = 2.33103720962373 | epot = -21.5019981919811 | etot = -17.1073067983427 +259000 ekin = 2.23106413601668 | erot = 2.88992031738565 | epot = -21.4929751490585 | etot = -16.3719906956562 +260000 ekin = 2.49064109684832 | erot = 2.38083177290805 | epot = -21.4659963710747 | etot = -16.5945235013183 +261000 ekin = 2.09140199827797 | erot = 2.40209752473156 | epot = -21.4076397934529 | etot = -16.9141402704433 +262000 ekin = 2.36091906713393 | erot = 2.66652490187927 | epot = -21.359937125592 | etot = -16.3324931565788 +263000 ekin = 2.2112169796158 | erot = 2.73059503173094 | epot = -21.4187723839513 | etot = -16.4769603726046 +264000 ekin = 2.28961718487933 | erot = 2.75455515229635 | epot = -21.370776058554 | etot = -16.3266037213783 +265000 ekin = 1.71596203334806 | erot = 1.76104932073225 | epot = -21.2034176623527 | etot = -17.7264063082724 +266000 ekin = 2.51424635704546 | erot = 2.09488481391075 | epot = -21.0818656942669 | etot = -16.4727345233107 +267000 ekin = 2.81393895925601 | erot = 2.14232705328249 | epot = -21.1259701200622 | etot = -16.1697041075237 +268000 ekin = 3.10191854871686 | erot = 2.80451383793942 | epot = -21.0933882633302 | etot = -15.1869558766739 +269000 ekin = 3.52550118014125 | erot = 2.35973600910593 | epot = -21.0585255577117 | etot = -15.1732883684645 +270000 ekin = 3.50731584216641 | erot = 1.86855463358785 | epot = -21.093710946541 | etot = -15.7178404707867 +271000 ekin = 3.5675331453682 | erot = 2.0823459971557 | epot = -21.1717850302959 | etot = -15.521905887772 +272000 ekin = 2.43382567191708 | erot = 3.09591378837425 | epot = -21.2584464912718 | etot = -15.7287070309805 +273000 ekin = 2.38177594135517 | erot = 3.14028416008422 | epot = -21.3418702267283 | etot = -15.8198101252889 +274000 ekin = 2.46408091312732 | erot = 2.01407385193325 | epot = -21.3513679347441 | etot = -16.8732131696836 +275000 ekin = 2.45653813926169 | erot = 3.06780010281641 | epot = -21.3769507768006 | etot = -15.8526125347225 +276000 ekin = 2.79508720985829 | erot = 2.87011619931109 | epot = -21.3368600634473 | etot = -15.671656654278 +277000 ekin = 2.21394865880382 | erot = 2.19504097967885 | epot = -21.2606836087454 | etot = -16.8516939702627 +278000 ekin = 2.75723780567064 | erot = 3.25107227641375 | epot = -21.1755556732391 | etot = -15.1672455911547 +279000 ekin = 2.50738352588257 | erot = 1.80312795092014 | epot = -21.119949297869 | etot = -16.8094378210662 +280000 ekin = 2.35419479075042 | erot = 1.7566104351529 | epot = -21.0612865360217 | etot = -16.9504813101184 +281000 ekin = 2.54091624756361 | erot = 2.29354970120309 | epot = -21.0950091005497 | etot = -16.260543151783 +282000 ekin = 2.99712896075656 | erot = 2.42094408338315 | epot = -21.2220089565004 | etot = -15.8039359123607 +283000 ekin = 2.56696810638689 | erot = 2.10068113035835 | epot = -21.403161576838 | etot = -16.7355123400928 +284000 ekin = 2.50149529685552 | erot = 3.12894850572552 | epot = -21.5256946024495 | etot = -15.8952507998684 +285000 ekin = 2.42104861452631 | erot = 1.7773884250687 | epot = -21.6343236201921 | etot = -17.4358865805971 +286000 ekin = 1.95703367775988 | erot = 2.02947038358402 | epot = -21.6777606373854 | etot = -17.6912565760415 +287000 ekin = 2.563069553437 | erot = 2.57822888294094 | epot = -21.7096788412169 | etot = -16.568380404839 +288000 ekin = 2.18408141161779 | erot = 1.69724000161796 | epot = -21.6059228036045 | etot = -17.7246013903687 +289000 ekin = 2.32975723406079 | erot = 1.67288237726622 | epot = -21.4690249265465 | etot = -17.4663853152195 +290000 ekin = 2.22773933829104 | erot = 2.00568808096403 | epot = -21.3936416309443 | etot = -17.1602142116892 +291000 ekin = 1.46140048209222 | erot = 2.68187349132486 | epot = -21.320309661152 | etot = -17.177035687735 +292000 ekin = 2.07752653885401 | erot = 2.42042811850752 | epot = -21.2225710152689 | etot = -16.7246163579074 +293000 ekin = 2.14598735312316 | erot = 1.87232699516306 | epot = -21.1503112105659 | etot = -17.1319968622797 +294000 ekin = 2.15249843510191 | erot = 2.17548638187737 | epot = -21.1209057143321 | etot = -16.7929208973528 +295000 ekin = 2.13417246804068 | erot = 2.31578295657371 | epot = -21.023273761855 | etot = -16.5733183372406 +296000 ekin = 1.52381700282724 | erot = 2.92433462308731 | epot = -21.0839283123442 | etot = -16.6357766864297 +297000 ekin = 2.45165869902145 | erot = 2.17953392904489 | epot = -21.0491333291916 | etot = -16.4179407011252 +298000 ekin = 1.77920935759369 | erot = 2.01251348063453 | epot = -21.0971977522748 | etot = -17.3054749140465 +299000 ekin = 1.87538650376616 | erot = 1.65135039658661 | epot = -21.119277949862 | etot = -17.5925410495092 +300000 ekin = 2.3167056751994 | erot = 1.510902648654 | epot = -21.178913099451 | etot = -17.3513047755976 +301000 ekin = 2.00567209290794 | erot = 2.01270349508404 | epot = -21.2857234594098 | etot = -17.2673478714178 +302000 ekin = 1.78598592595272 | erot = 2.2354055492879 | epot = -21.3905601140029 | etot = -17.3691686387622 +303000 ekin = 2.73278841880507 | erot = 1.64856089415774 | epot = -21.3608973804115 | etot = -16.9795480674487 +304000 ekin = 2.5809493598196 | erot = 2.00558555026353 | epot = -21.400198286629 | etot = -16.8136633765459 +305000 ekin = 2.43647384348742 | erot = 2.28275438290435 | epot = -21.3863075230184 | etot = -16.6670792966266 +306000 ekin = 2.14332823539982 | erot = 2.4338461634411 | epot = -21.3233075109442 | etot = -16.7461331121032 +307000 ekin = 3.21424191196812 | erot = 3.27591538479569 | epot = -21.289790084126 | etot = -14.7996327873622 +308000 ekin = 3.45838026839176 | erot = 2.68116130354006 | epot = -21.3419403426811 | etot = -15.2023987707493 +309000 ekin = 2.38041738433959 | erot = 2.92081370932153 | epot = -21.4463399141034 | etot = -16.1451088204423 +310000 ekin = 2.50977269558789 | erot = 2.34824464102402 | epot = -21.4648074532888 | etot = -16.6067901166769 +311000 ekin = 2.57488628819259 | erot = 2.293754673538 | epot = -21.5151382155269 | etot = -16.6464972537963 +312000 ekin = 2.09623150906876 | erot = 2.93795890592974 | epot = -21.6260240426366 | etot = -16.5918336276381 +313000 ekin = 1.8184499729194 | erot = 2.28463898505893 | epot = -21.6999003790643 | etot = -17.5968114210859 +314000 ekin = 2.3228324174232 | erot = 2.19580475273396 | epot = -21.6870491287185 | etot = -17.1684119585613 +315000 ekin = 1.84546653836013 | erot = 2.13886071139629 | epot = -21.7312132691438 | etot = -17.7468860193873 +316000 ekin = 2.1657114199577 | erot = 3.03124199276298 | epot = -21.7430929234306 | etot = -16.5461395107099 +317000 ekin = 2.42793755919909 | erot = 3.57187833839244 | epot = -21.8303487369249 | etot = -15.8305328393334 +318000 ekin = 2.31418145055206 | erot = 3.02858542885927 | epot = -21.9347898317926 | etot = -16.5920229523813 +319000 ekin = 2.35032973997068 | erot = 3.16078759112674 | epot = -22.0387665246751 | etot = -16.5276491935776 +320000 ekin = 1.78202525445684 | erot = 2.83297321443624 | epot = -22.1187616541783 | etot = -17.5037631852852 +321000 ekin = 2.87441941784728 | erot = 2.26223197636944 | epot = -22.1065455913123 | etot = -16.9698941970956 +322000 ekin = 2.79013397204362 | erot = 2.68769432639935 | epot = -22.1121405540937 | etot = -16.6343122556507 +323000 ekin = 2.070121980457 | erot = 2.31830584817612 | epot = -22.1539458855415 | etot = -17.7655180569083 +324000 ekin = 2.58383941134683 | erot = 2.58296807603305 | epot = -22.1539753505051 | etot = -16.9871678631253 +325000 ekin = 3.43451304817783 | erot = 2.45405386180802 | epot = -21.938960387404 | etot = -16.0503934774181 +326000 ekin = 3.49680929786584 | erot = 2.85196633398113 | epot = -21.8204400999953 | etot = -15.4716644681484 +327000 ekin = 2.68799300805475 | erot = 2.21805195956654 | epot = -21.7892073548558 | etot = -16.8831623872345 +328000 ekin = 1.81477491971657 | erot = 2.35891534842888 | epot = -21.7275637950057 | etot = -17.5538735268602 +329000 ekin = 2.19319322627006 | erot = 2.40717958919081 | epot = -21.6826095784948 | etot = -17.0822367630339 +330000 ekin = 1.87131927244382 | erot = 2.03694340108429 | epot = -21.5934239674847 | etot = -17.6851612939566 +331000 ekin = 2.37197683084608 | erot = 1.80087022346348 | epot = -21.5641185835514 | etot = -17.3912715292419 +332000 ekin = 1.69601394569048 | erot = 2.54947032294377 | epot = -21.5986464339748 | etot = -17.3531621653406 +333000 ekin = 1.59867443991714 | erot = 2.14911483871162 | epot = -21.7162173059518 | etot = -17.9684280273231 +334000 ekin = 2.25811733625553 | erot = 2.62323988136568 | epot = -21.7749416190679 | etot = -16.8935844014467 +335000 ekin = 2.93433632601273 | erot = 3.10350297573268 | epot = -21.7966831809595 | etot = -15.7588438792141 +336000 ekin = 2.76337640462581 | erot = 2.54930710489019 | epot = -21.7180312833467 | etot = -16.4053477738307 +337000 ekin = 3.19235531401951 | erot = 3.87146146874103 | epot = -21.8022396262892 | etot = -14.7384228435286 +338000 ekin = 2.33305125173566 | erot = 2.13094194678887 | epot = -21.8068682042896 | etot = -17.3428750057651 +339000 ekin = 1.71673308889604 | erot = 2.30964121170968 | epot = -21.7941224580796 | etot = -17.7677481574739 +340000 ekin = 1.59424151294027 | erot = 3.16324993863714 | epot = -21.7679173396748 | etot = -17.0104258880973 +341000 ekin = 1.69465464335694 | erot = 3.18694861883744 | epot = -21.7067352043109 | etot = -16.8251319421165 +342000 ekin = 1.81243763026219 | erot = 2.60448215582795 | epot = -21.5993126794634 | etot = -17.1823928933732 +343000 ekin = 3.08243814047349 | erot = 2.9217466333323 | epot = -21.5855979229594 | etot = -15.5814131491536 +344000 ekin = 2.94964594107348 | erot = 3.10231272046816 | epot = -21.5506154266351 | etot = -15.4986567650935 +345000 ekin = 2.34525111670595 | erot = 2.88045261854212 | epot = -21.530734043011 | etot = -16.3050303077629 +346000 ekin = 2.03136740406842 | erot = 3.44352096435563 | epot = -21.4703041890966 | etot = -15.9954158206726 +347000 ekin = 2.34515762081498 | erot = 1.91414074840886 | epot = -21.3488386855954 | etot = -17.0895403163716 +348000 ekin = 2.76763212340836 | erot = 2.78035348102326 | epot = -21.3102796687364 | etot = -15.7622940643048 +349000 ekin = 2.29342234253801 | erot = 3.14526664575919 | epot = -21.3922932631024 | etot = -15.9536042748052 +350000 ekin = 2.17828641691343 | erot = 2.38211689163937 | epot = -21.3570978647003 | etot = -16.7966945561475 +351000 ekin = 2.2787342054874 | erot = 2.85568682453813 | epot = -21.3165609660186 | etot = -16.182139935993 +352000 ekin = 2.70894563927919 | erot = 2.77656375044279 | epot = -21.3565059314145 | etot = -15.8709965416925 +353000 ekin = 1.74748047732915 | erot = 2.14191122851256 | epot = -21.3195625770357 | etot = -17.430170871194 +354000 ekin = 2.30492780756568 | erot = 2.37159952583724 | epot = -21.3742968901642 | etot = -16.6977695567612 +355000 ekin = 2.32493886573112 | erot = 2.38411746089983 | epot = -21.339340741587 | etot = -16.6302844149561 +356000 ekin = 2.9749649543268 | erot = 2.9916655517553 | epot = -21.2468948072712 | etot = -15.2802643011891 +357000 ekin = 1.79541671946026 | erot = 2.13971792108731 | epot = -21.2216819829681 | etot = -17.2865473424205 +358000 ekin = 2.06637919290965 | erot = 1.9076530715578 | epot = -21.2447441674953 | etot = -17.2707119030278 +359000 ekin = 2.02344077580052 | erot = 2.11726163321539 | epot = -21.2183688961264 | etot = -17.0776664871105 +360000 ekin = 2.64012587839158 | erot = 2.43776362828977 | epot = -21.1472477161847 | etot = -16.0693582095033 +361000 ekin = 2.41850555983882 | erot = 2.39054736245265 | epot = -21.2133787743639 | etot = -16.4043258520724 +362000 ekin = 2.2486199222758 | erot = 2.04489136793498 | epot = -21.2088914287919 | etot = -16.9153801385811 +363000 ekin = 3.21904252076974 | erot = 1.79717950163013 | epot = -21.2620537293498 | etot = -16.24583170695 +364000 ekin = 2.9845697448498 | erot = 2.18316673460243 | epot = -21.2883338312843 | etot = -16.120597351832 +365000 ekin = 2.49427392981412 | erot = 2.31205455481896 | epot = -21.4001153296815 | etot = -16.5937868450484 +366000 ekin = 2.61706523565788 | erot = 2.20229130507574 | epot = -21.4506718008962 | etot = -16.6313152601626 +367000 ekin = 2.24650816549397 | erot = 1.87906237362998 | epot = -21.5207044850599 | etot = -17.3951339459359 +368000 ekin = 2.46672276241562 | erot = 2.37638546053105 | epot = -21.5628581383216 | etot = -16.7197499153749 +369000 ekin = 2.03614635149851 | erot = 2.85426887707092 | epot = -21.6803034764487 | etot = -16.7898882478793 +370000 ekin = 2.13410724028005 | erot = 2.17304603842012 | epot = -21.7343761700058 | etot = -17.4272228913057 +371000 ekin = 2.21722409826115 | erot = 2.11058746733929 | epot = -21.6422617131998 | etot = -17.3144501475994 +372000 ekin = 1.88083333566673 | erot = 1.90617172826127 | epot = -21.6005499693118 | etot = -17.8135449053838 +373000 ekin = 1.98298204516521 | erot = 1.78267682128409 | epot = -21.5708808628646 | etot = -17.8052219964153 +374000 ekin = 2.88981201933268 | erot = 1.90326894499807 | epot = -21.4624711307906 | etot = -16.6693901664599 +375000 ekin = 2.31951869092549 | erot = 1.92779670517485 | epot = -21.3521768069862 | etot = -17.1048614108859 +376000 ekin = 2.60113015271722 | erot = 2.31181306588444 | epot = -21.34681055463 | etot = -16.4338673360283 +377000 ekin = 2.23867315344604 | erot = 1.65923992926403 | epot = -21.2611852709131 | etot = -17.363272188203 +378000 ekin = 2.38125181613766 | erot = 2.54002618279121 | epot = -21.2390275318703 | etot = -16.3177495329414 +379000 ekin = 2.06952281308678 | erot = 2.11888196225292 | epot = -21.194025606577 | etot = -17.0056208312373 +380000 ekin = 2.59961269461524 | erot = 2.3751200788503 | epot = -21.1885781090515 | etot = -16.2138453355859 +381000 ekin = 2.42019573552876 | erot = 2.20667402504614 | epot = -21.1989968748535 | etot = -16.5721271142786 +382000 ekin = 2.04746564398744 | erot = 3.34439482672214 | epot = -21.2903574441545 | etot = -15.8984969734449 +383000 ekin = 2.65699216362738 | erot = 1.56546061375907 | epot = -21.3572338418187 | etot = -17.1347810644322 +384000 ekin = 2.43156675693926 | erot = 2.00097327452753 | epot = -21.3434156392382 | etot = -16.9108756077714 +385000 ekin = 1.95152101616516 | erot = 3.28345377140313 | epot = -21.4173973675698 | etot = -16.1824225800015 +386000 ekin = 2.10919215730741 | erot = 2.90700736383436 | epot = -21.3963452767614 | etot = -16.3801457556197 +387000 ekin = 2.34448447096483 | erot = 2.50155013212484 | epot = -21.3487258248084 | etot = -16.5026912217187 +388000 ekin = 2.71771591111729 | erot = 2.76803950274557 | epot = -21.3515918112166 | etot = -15.8658363973537 +389000 ekin = 3.06825183100775 | erot = 3.06148533146046 | epot = -21.4826430036711 | etot = -15.3529058412029 +390000 ekin = 2.56997560639923 | erot = 2.05646161654304 | epot = -21.5623801506968 | etot = -16.9359429277546 +391000 ekin = 2.1110114400687 | erot = 2.44612603817531 | epot = -21.6052888202632 | etot = -17.0481513420191 +392000 ekin = 2.58328475785099 | erot = 2.75249392862464 | epot = -21.7336094646938 | etot = -16.3978307782182 +393000 ekin = 2.03977041996533 | erot = 1.67448219405536 | epot = -21.8740604202474 | etot = -18.1598078062267 +394000 ekin = 2.1229408356241 | erot = 2.43410977254954 | epot = -21.9094739378951 | etot = -17.3524233297214 +395000 ekin = 2.48696003315341 | erot = 2.48225062557349 | epot = -21.8799685903484 | etot = -16.9107579316215 +396000 ekin = 3.18909661029635 | erot = 1.62675064803775 | epot = -21.8520000277039 | etot = -17.0361527693698 +397000 ekin = 2.39161566907255 | erot = 2.17052346752458 | epot = -21.7939512244376 | etot = -17.2318120878404 +398000 ekin = 2.29946433742664 | erot = 2.18115834594542 | epot = -21.7285069861955 | etot = -17.2478843028235 +399000 ekin = 2.65449075133045 | erot = 2.80318185995816 | epot = -21.6503181327212 | etot = -16.1926455214325 +400000 ekin = 1.800915604111 | erot = 2.76596769548035 | epot = -21.6418619272709 | etot = -17.0749786276795 +401000 ekin = 2.35073130822393 | erot = 3.1229922205774 | epot = -21.6675586342212 | etot = -16.1938351054199 +402000 ekin = 3.95550191914708 | erot = 3.58855023837881 | epot = -21.5840051268208 | etot = -14.0399529692949 +403000 ekin = 3.59615502379622 | erot = 3.44558176696768 | epot = -21.5781150073617 | etot = -14.5363782165978 +404000 ekin = 2.50360365952137 | erot = 3.01285184176069 | epot = -21.6258060641303 | etot = -16.1093505628483 +405000 ekin = 2.77241560720113 | erot = 3.10596549510783 | epot = -21.704678917892 | etot = -15.826297815583 +406000 ekin = 2.33934923007339 | erot = 2.04671975867729 | epot = -21.819104286388 | etot = -17.4330352976373 +407000 ekin = 2.34277955096234 | erot = 1.89301717692526 | epot = -21.8450916691373 | etot = -17.6092949412497 +408000 ekin = 1.91561948833426 | erot = 2.19551604353608 | epot = -21.8744041835349 | etot = -17.7632686516646 +409000 ekin = 1.98819074442449 | erot = 1.93870533007334 | epot = -21.921903026697 | etot = -17.9950069521992 +410000 ekin = 1.59047218684375 | erot = 1.93259851333214 | epot = -21.969890787558 | etot = -18.4468200873821 +411000 ekin = 1.88305362601542 | erot = 2.47249081001963 | epot = -22.0985208042931 | etot = -17.742976368258 +412000 ekin = 2.51301623282815 | erot = 2.67550740966365 | epot = -22.2078537029906 | etot = -17.0193300604988 +413000 ekin = 2.81407439938451 | erot = 3.21402559358062 | epot = -22.1310120840187 | etot = -16.1029120910536 +414000 ekin = 2.79247479268938 | erot = 2.73425265524033 | epot = -22.0977113063587 | etot = -16.570983858429 +415000 ekin = 2.47916660937974 | erot = 2.2538291443672 | epot = -22.1646477745644 | etot = -17.4316520208175 +416000 ekin = 3.33232223339091 | erot = 1.56386062957 | epot = -22.1461937000839 | etot = -17.250010837123 +417000 ekin = 3.95877285814837 | erot = 2.43917045295873 | epot = -22.0789469190762 | etot = -15.6810036079691 +418000 ekin = 2.77978041892218 | erot = 2.67961998913593 | epot = -21.9429456651673 | etot = -16.4835452571092 +419000 ekin = 2.38024484823696 | erot = 2.99229133054455 | epot = -21.8677152868896 | etot = -16.4951791081081 +420000 ekin = 1.80871194953159 | erot = 1.84151089264678 | epot = -21.8596865313185 | etot = -18.2094636891401 +421000 ekin = 1.25971024821532 | erot = 1.84154088985399 | epot = -21.8144945739243 | etot = -18.713243435855 +422000 ekin = 1.38801644153196 | erot = 2.76287955544763 | epot = -21.9448046693442 | etot = -17.7939086723646 +423000 ekin = 1.61378102360038 | erot = 3.08643589903684 | epot = -21.9876910184367 | etot = -17.2874740957995 +424000 ekin = 2.38187559636676 | erot = 2.03497345340564 | epot = -22.0529622043822 | etot = -17.6361131546098 +425000 ekin = 2.30172600419957 | erot = 2.56124787306544 | epot = -22.0909144547264 | etot = -17.2279405774613 +426000 ekin = 2.08135734353848 | erot = 3.11029155110106 | epot = -22.0318884881515 | etot = -16.8402395935119 +427000 ekin = 2.14905284759742 | erot = 2.44063059706749 | epot = -21.9221859408584 | etot = -17.3325024961935 +428000 ekin = 1.77884336055357 | erot = 1.65616500997461 | epot = -21.9003025672496 | etot = -18.4652941967214 +429000 ekin = 1.64634843235491 | erot = 2.54977814749917 | epot = -21.8505053104909 | etot = -17.6543787306368 +430000 ekin = 2.66566369380165 | erot = 2.85826638798746 | epot = -21.8749831872768 | etot = -16.3510531054877 +431000 ekin = 2.77262842672213 | erot = 1.57008239418362 | epot = -21.8682859290024 | etot = -17.5255751080967 +432000 ekin = 2.55459213758159 | erot = 1.62943387255927 | epot = -21.8357562133881 | etot = -17.6517302032472 +433000 ekin = 1.99645419170627 | erot = 2.46386731011038 | epot = -21.9426115259012 | etot = -17.4822900240846 +434000 ekin = 3.03855037499723 | erot = 2.70114732868002 | epot = -22.0521183162706 | etot = -16.3124206125934 +435000 ekin = 3.56249359412514 | erot = 1.3916907800745 | epot = -22.1907087359577 | etot = -17.236524361758 +436000 ekin = 2.9919519436941 | erot = 2.00780906096746 | epot = -22.1944569501235 | etot = -17.194695945462 +437000 ekin = 3.22983002449305 | erot = 1.78457838368284 | epot = -22.2079862630257 | etot = -17.1935778548498 +438000 ekin = 2.89357954274282 | erot = 1.84712438388029 | epot = -22.1640149633625 | etot = -17.4233110367394 +439000 ekin = 2.43548109922482 | erot = 2.69725667220989 | epot = -22.15552566419 | etot = -17.0227878927552 +440000 ekin = 2.2623759777343 | erot = 3.0053291392984 | epot = -22.1911581748161 | etot = -16.9234530577834 +441000 ekin = 2.91169601545459 | erot = 2.87109172357543 | epot = -22.3349024428918 | etot = -16.5521147038618 +442000 ekin = 2.09099397022228 | erot = 1.73520313922453 | epot = -22.4051258365299 | etot = -18.5789287270831 +443000 ekin = 1.89190436364779 | erot = 2.00338805773041 | epot = -22.4571595679749 | etot = -18.5618671465967 +444000 ekin = 2.07260612589383 | erot = 2.15261859961606 | epot = -22.4762155543905 | etot = -18.2509908288806 +445000 ekin = 2.10794043544074 | erot = 2.27849500108989 | epot = -22.5289113655649 | etot = -18.1424759290343 +446000 ekin = 2.43249129570082 | erot = 2.85798785841701 | epot = -22.5578450371516 | etot = -17.2673658830337 +447000 ekin = 2.18427449291498 | erot = 2.99487058702881 | epot = -22.633209665243 | etot = -17.4540645852992 +448000 ekin = 2.33125251154888 | erot = 2.9537271150568 | epot = -22.6544934614541 | etot = -17.3695138348484 +449000 ekin = 2.34830834177129 | erot = 2.93433423081578 | epot = -22.6524261630772 | etot = -17.3697835904901 +450000 ekin = 1.83059864091627 | erot = 1.69583085832556 | epot = -22.5959718193007 | etot = -19.0695423200588 +451000 ekin = 1.97008420530444 | erot = 1.93005789483906 | epot = -22.6042016377466 | etot = -18.7040595376031 +452000 ekin = 1.36031716300771 | erot = 1.88416646481667 | epot = -22.5654500281941 | etot = -19.3209664003698 +453000 ekin = 2.08394677326601 | erot = 2.55637003071468 | epot = -22.3996731437447 | etot = -17.759356339764 +454000 ekin = 1.46122132979162 | erot = 2.1932504558799 | epot = -22.2559783518549 | etot = -18.6015065661834 +455000 ekin = 1.66159562683808 | erot = 2.72214658377912 | epot = -22.1100881227337 | etot = -17.7263459121165 +456000 ekin = 2.35139002285135 | erot = 1.99736695780608 | epot = -22.0265180206658 | etot = -17.6777610400084 +457000 ekin = 2.02337666353787 | erot = 2.36288174917835 | epot = -21.9870419865869 | etot = -17.6007835738707 +458000 ekin = 1.74388716034853 | erot = 2.25704341258625 | epot = -22.0124765184275 | etot = -18.0115459454927 +459000 ekin = 2.51302694941202 | erot = 2.31610812350976 | epot = -22.0905335599533 | etot = -17.2613984870315 +460000 ekin = 2.20235980851235 | erot = 2.00073208070752 | epot = -22.0624281815267 | etot = -17.8593362923069 +461000 ekin = 2.27697813860512 | erot = 2.92153186175593 | epot = -22.0043780203814 | etot = -16.8058680200203 +462000 ekin = 2.61751250591993 | erot = 1.79446367088042 | epot = -22.034566251344 | etot = -17.6225900745436 +463000 ekin = 2.59076396942114 | erot = 3.29959067151568 | epot = -21.9680597931617 | etot = -16.0777051522249 +464000 ekin = 2.18897688760924 | erot = 2.37342380725927 | epot = -21.9014176363544 | etot = -17.3390169414859 +465000 ekin = 2.55336811292171 | erot = 3.60208553232432 | epot = -21.8218243406516 | etot = -15.6663706954055 +466000 ekin = 1.98087073364117 | erot = 2.88377492118972 | epot = -21.8240279062597 | etot = -16.9593822514288 +467000 ekin = 1.63963444033068 | erot = 2.61720118783829 | epot = -21.9072568806945 | etot = -17.6504212525255 +468000 ekin = 1.11353612829142 | erot = 3.36362638075105 | epot = -21.9675488944805 | etot = -17.490386385438 +469000 ekin = 1.72228182007047 | erot = 2.77659856111655 | epot = -21.9967286251288 | etot = -17.4978482439417 +470000 ekin = 1.86957223270987 | erot = 2.88200736733016 | epot = -22.0532435258199 | etot = -17.3016639257798 +471000 ekin = 2.73889257490363 | erot = 2.33805868565127 | epot = -22.1018048913227 | etot = -17.0248536307678 +472000 ekin = 2.69336835751318 | erot = 2.14497398823592 | epot = -22.1783319655624 | etot = -17.3399896198133 +473000 ekin = 2.2834012228809 | erot = 2.08779065134065 | epot = -22.2062566289287 | etot = -17.8350647547071 +474000 ekin = 2.23753393343421 | erot = 2.18021358366907 | epot = -22.2186470965394 | etot = -17.8008995794361 +475000 ekin = 2.52144972759887 | erot = 2.10742888877791 | epot = -22.2200376200674 | etot = -17.5911590036907 +476000 ekin = 2.21750839437398 | erot = 1.76993465858266 | epot = -22.1228407781581 | etot = -18.1353977252014 +477000 ekin = 2.49639604606981 | erot = 2.38997154938614 | epot = -22.0914213950017 | etot = -17.2050537995458 +478000 ekin = 1.92476411077776 | erot = 2.05068061613981 | epot = -22.1165013146126 | etot = -18.141056587695 +479000 ekin = 2.27814065534966 | erot = 3.09902158675158 | epot = -22.1039609371193 | etot = -16.726798695018 +480000 ekin = 1.67684718675217 | erot = 2.75298455656157 | epot = -22.107572084908 | etot = -17.6777403415942 +481000 ekin = 1.82004035403442 | erot = 2.94243611851488 | epot = -22.0570042571709 | etot = -17.2945277846216 +482000 ekin = 2.15620792762657 | erot = 2.07225318674483 | epot = -22.0195504604851 | etot = -17.7910893461137 +483000 ekin = 1.49597937205778 | erot = 1.99748154603235 | epot = -21.9846691787552 | etot = -18.4912082606651 +484000 ekin = 1.84801031899852 | erot = 2.3383930614213 | epot = -22.057622803598 | etot = -17.8712194231781 +485000 ekin = 1.63994449952444 | erot = 2.49474020960602 | epot = -22.0873319631203 | etot = -17.9526472539898 +486000 ekin = 1.86878710017944 | erot = 2.15121977781065 | epot = -22.0738722433192 | etot = -18.0538653653291 +487000 ekin = 2.36575535267025 | erot = 3.10125401276719 | epot = -22.1449283981519 | etot = -16.6779190327145 +488000 ekin = 2.28442246943194 | erot = 3.25683393002513 | epot = -22.0988506325681 | etot = -16.557594233111 +489000 ekin = 2.42271484675 | erot = 2.54542145912102 | epot = -22.0089541135478 | etot = -17.0408178076768 +490000 ekin = 2.15700463004959 | erot = 3.54046810332719 | epot = -21.9046622319151 | etot = -16.2071894985383 +491000 ekin = 2.21877065503535 | erot = 2.48745097433189 | epot = -21.7908019627883 | etot = -17.084580333421 +492000 ekin = 2.42517437413502 | erot = 2.76311171529555 | epot = -21.7601749752715 | etot = -16.5718888858409 +493000 ekin = 1.78704503482097 | erot = 2.27560531894265 | epot = -21.8193757259442 | etot = -17.7567253721806 +494000 ekin = 2.08676036701357 | erot = 2.99995787427429 | epot = -21.8611051542237 | etot = -16.7743869129358 +495000 ekin = 2.13526814465422 | erot = 2.49327519100043 | epot = -21.9512664264056 | etot = -17.322723090751 +496000 ekin = 2.04396376951351 | erot = 2.616205394925 | epot = -21.9926597066748 | etot = -17.3324905422363 +497000 ekin = 2.5138400992253 | erot = 1.7082513952147 | epot = -21.9316573881385 | etot = -17.7095658936985 +498000 ekin = 2.15599563393455 | erot = 1.7954584756616 | epot = -21.8684844569259 | etot = -17.9170303473298 +499000 ekin = 3.01748439271979 | erot = 1.75754764004202 | epot = -21.8933218662966 | etot = -17.1182898335348 +500000 ekin = 2.75260982901106 | erot = 2.51842805388796 | epot = -21.8943946135574 | etot = -16.6233567306584 +501000 ekin = 2.67931288903133 | erot = 3.01160406637169 | epot = -21.7750232065095 | etot = -16.0841062511065 +502000 ekin = 1.89360306182664 | erot = 3.89791941021244 | epot = -21.6573468922303 | etot = -15.8658244201912 +503000 ekin = 1.79321931974651 | erot = 2.94204976962205 | epot = -21.4684952360274 | etot = -16.7332261466588 +504000 ekin = 1.67757593959819 | erot = 3.03667519772553 | epot = -21.3740498051044 | etot = -16.6597986677806 +505000 ekin = 2.71879314198246 | erot = 2.13553052885653 | epot = -21.3748517524097 | etot = -16.5205280815707 +506000 ekin = 2.26416011641767 | erot = 2.0398390357387 | epot = -21.3744734731022 | etot = -17.0704743209458 +507000 ekin = 3.1361217829786 | erot = 2.43598082432092 | epot = -21.4637546760327 | etot = -15.8916520687332 +508000 ekin = 2.50986106907072 | erot = 2.54739392181407 | epot = -21.6231060681634 | etot = -16.5658510772786 +509000 ekin = 2.11468804004737 | erot = 2.82565642150503 | epot = -21.7737120459513 | etot = -16.8333675843989 +510000 ekin = 2.15001055304937 | erot = 1.42727017491937 | epot = -21.8417870574445 | etot = -18.2645063294758 +511000 ekin = 2.52545394756595 | erot = 2.75161712587392 | epot = -21.9086876613652 | etot = -16.6316165879253 +512000 ekin = 2.30866784309731 | erot = 2.74554976662385 | epot = -21.9096028664776 | etot = -16.8553852567564 +513000 ekin = 2.48902345599678 | erot = 2.14823762928075 | epot = -21.8729373600799 | etot = -17.2356762748023 +514000 ekin = 2.80071109914887 | erot = 2.54489890263222 | epot = -22.0260959105663 | etot = -16.6804859087852 +515000 ekin = 2.54951114466539 | erot = 1.81830545608794 | epot = -22.1182236024141 | etot = -17.7504070016608 +516000 ekin = 2.82429114749713 | erot = 2.22223190254033 | epot = -22.2027443448738 | etot = -17.1562212948364 +517000 ekin = 2.0440652856654 | erot = 2.05268379810237 | epot = -22.2270328001489 | etot = -18.1302837163811 +518000 ekin = 2.19098614618396 | erot = 2.7523349010516 | epot = -22.2209877154936 | etot = -17.2776666682581 +519000 ekin = 2.24036502705842 | erot = 2.22532553600967 | epot = -22.3180679614818 | etot = -17.8523773984137 +520000 ekin = 1.89058003919379 | erot = 2.20041260684313 | epot = -22.4024099853452 | etot = -18.3114173393082 +521000 ekin = 2.59235690452872 | erot = 1.87867658572832 | epot = -22.562076955749 | etot = -18.0910434654919 +522000 ekin = 3.47612340255834 | erot = 1.7709131526267 | epot = -22.6560013672146 | etot = -17.4089648120295 +523000 ekin = 2.8697331156896 | erot = 2.45931135481363 | epot = -22.7015468187877 | etot = -17.3725023482845 +524000 ekin = 2.43256318748704 | erot = 2.35726786724124 | epot = -22.6382055947878 | etot = -17.8483745400596 +525000 ekin = 1.5862220801759 | erot = 2.67712917770356 | epot = -22.6016118927226 | etot = -18.3382606348432 +526000 ekin = 1.68941966580457 | erot = 1.5638733848976 | epot = -22.5489288531345 | etot = -19.2956358024323 +527000 ekin = 2.25322718958956 | erot = 1.91908592764601 | epot = -22.4417549635527 | etot = -18.2694418463171 +528000 ekin = 2.66412422381676 | erot = 2.81704928468163 | epot = -22.4249217233809 | etot = -16.9437482148825 +529000 ekin = 2.68379060052796 | erot = 3.01205280488721 | epot = -22.4295574265689 | etot = -16.7337140211537 +530000 ekin = 2.58073227215729 | erot = 2.12870295195894 | epot = -22.2883086480464 | etot = -17.5788734239302 +531000 ekin = 2.96770457160389 | erot = 2.35391742452841 | epot = -22.1856711738739 | etot = -16.8640491777416 +532000 ekin = 2.56038964370913 | erot = 2.30878740571672 | epot = -22.1997799918585 | etot = -17.3306029424327 +533000 ekin = 2.47143825522096 | erot = 2.96338918263318 | epot = -22.2065233272061 | etot = -16.7716958893519 +534000 ekin = 2.10112886915673 | erot = 2.06170735341251 | epot = -22.2366529232829 | etot = -18.0738167007137 +535000 ekin = 3.76894732289841 | erot = 2.64646203076619 | epot = -22.2276744548843 | etot = -15.8122651012197 +536000 ekin = 2.7696162230836 | erot = 1.95805234771211 | epot = -22.1654529173378 | etot = -17.4377843465421 +537000 ekin = 2.84154244437419 | erot = 2.62704512023094 | epot = -22.0849688339382 | etot = -16.6163812693331 +538000 ekin = 2.68442563578381 | erot = 2.11441739965432 | epot = -22.0125688846837 | etot = -17.2137258492456 +539000 ekin = 2.71421145807769 | erot = 2.40915133591281 | epot = -22.1313332530722 | etot = -17.0079704590817 +540000 ekin = 2.43518407250594 | erot = 2.49363815768251 | epot = -22.2749632551308 | etot = -17.3461410249423 +541000 ekin = 3.40444579850308 | erot = 2.79359613706622 | epot = -22.3466180642397 | etot = -16.1485761286704 +542000 ekin = 2.43275262454037 | erot = 2.8926712949891 | epot = -22.3556133688796 | etot = -17.0301894493501 +543000 ekin = 2.33375802900842 | erot = 2.87822266703542 | epot = -22.354503031092 | etot = -17.1425223350481 +544000 ekin = 2.20372430185484 | erot = 1.45976141003991 | epot = -22.3227611685585 | etot = -18.6592754566638 +545000 ekin = 2.44172510086271 | erot = 2.14426798374485 | epot = -22.3064237448696 | etot = -17.720430660262 +546000 ekin = 1.97339115566054 | erot = 2.22847557914697 | epot = -22.2636677476263 | etot = -18.0618010128188 +547000 ekin = 2.54002001617723 | erot = 1.88945501268906 | epot = -22.2158143598027 | etot = -17.7863393309365 +548000 ekin = 1.68526456618955 | erot = 1.65049155866197 | epot = -22.1214578510425 | etot = -18.785701726191 +549000 ekin = 1.87014690614356 | erot = 2.68376307045224 | epot = -22.3040985050477 | etot = -17.7501885284519 +550000 ekin = 1.81229877740871 | erot = 1.59166644509217 | epot = -22.4560870327802 | etot = -19.0521218102793 +551000 ekin = 2.18773128797504 | erot = 2.27087388044657 | epot = -22.5158361799812 | etot = -18.0572310115596 +552000 ekin = 2.05249497087455 | erot = 2.50761265901319 | epot = -22.5719393540102 | etot = -18.0118317241225 +553000 ekin = 2.95454924363313 | erot = 2.14558063826841 | epot = -22.6616695566088 | etot = -17.5615396747072 +554000 ekin = 2.82907288726943 | erot = 1.93583607418193 | epot = -22.8114472173086 | etot = -18.0465382558572 +555000 ekin = 2.39144194814065 | erot = 2.2690346714923 | epot = -22.8607776699892 | etot = -18.2003010503562 +556000 ekin = 2.29377130416531 | erot = 2.58082229477443 | epot = -22.9123559572369 | etot = -18.0377623582971 +557000 ekin = 2.83942594504113 | erot = 1.46630323732685 | epot = -22.9955247836668 | etot = -18.6897956012988 +558000 ekin = 2.74466783679159 | erot = 2.01704787654692 | epot = -23.0269943374553 | etot = -18.2652786241168 +559000 ekin = 3.32013685758138 | erot = 2.33070588278053 | epot = -23.0724440783111 | etot = -17.4216013379492 +560000 ekin = 3.06575014862304 | erot = 2.3240772361437 | epot = -23.058452120381 | etot = -17.6686247356143 +561000 ekin = 2.86678914129224 | erot = 2.08494050984238 | epot = -22.9757329649367 | etot = -18.0240033138021 +562000 ekin = 3.27279507804287 | erot = 2.51484206553918 | epot = -22.8763400547029 | etot = -17.0887029111208 +563000 ekin = 2.66038070150058 | erot = 1.64116530766161 | epot = -22.8496252506975 | etot = -18.5480792415353 +564000 ekin = 2.80463843262516 | erot = 2.5266606313835 | epot = -22.8040898690867 | etot = -17.4727908050781 +565000 ekin = 2.64623234011006 | erot = 2.04560086917498 | epot = -22.7528472206811 | etot = -18.061014011396 +566000 ekin = 2.31861442156789 | erot = 2.17941765713979 | epot = -22.7559143900141 | etot = -18.2578823113064 +567000 ekin = 1.93226018038665 | erot = 2.82020539323088 | epot = -22.7113049006743 | etot = -17.9588393270567 +568000 ekin = 2.20139908423163 | erot = 2.2173471641442 | epot = -22.7309883250972 | etot = -18.3122420767214 +569000 ekin = 2.47190977966691 | erot = 2.65968832242268 | epot = -22.6724326928842 | etot = -17.5408345907946 +570000 ekin = 2.43697670060318 | erot = 1.88669477532771 | epot = -22.6652860601546 | etot = -18.3416145842237 +571000 ekin = 2.89014026085716 | erot = 2.95617526869999 | epot = -22.6585089246084 | etot = -16.8121933950513 +572000 ekin = 1.93596118948626 | erot = 3.77290573984751 | epot = -22.617986049283 | etot = -16.9091191199493 +573000 ekin = 2.4045463471171 | erot = 2.31316721466246 | epot = -22.5941857447927 | etot = -17.8764721830131 +574000 ekin = 1.69171540489496 | erot = 2.32939319863948 | epot = -22.6485181547002 | etot = -18.6274095511658 +575000 ekin = 1.84147438222145 | erot = 1.86451086977537 | epot = -22.7257563443532 | etot = -19.0197710923563 +576000 ekin = 3.22125710715105 | erot = 2.95826776175095 | epot = -22.6735851458116 | etot = -16.4940602769096 +577000 ekin = 2.86653117003728 | erot = 2.88010628292138 | epot = -22.6061554079341 | etot = -16.8595179549754 +578000 ekin = 2.38032268318987 | erot = 2.76710196021751 | epot = -22.4015577816723 | etot = -17.2541331382649 +579000 ekin = 2.40088404436444 | erot = 1.99411758494037 | epot = -22.2441807849414 | etot = -17.8491791556366 +580000 ekin = 2.62022193893445 | erot = 1.97772953708398 | epot = -22.0981459564787 | etot = -17.5001944804602 +581000 ekin = 2.04609920382364 | erot = 3.0202197191752 | epot = -21.9713515823037 | etot = -16.9050326593048 +582000 ekin = 2.17556767215606 | erot = 3.10885810822424 | epot = -21.8451828402321 | etot = -16.5607570598518 +583000 ekin = 2.12792577884129 | erot = 2.7142175246668 | epot = -21.8090540347999 | etot = -16.9669107312918 +584000 ekin = 2.99197492146328 | erot = 2.6185428756741 | epot = -21.8014711662179 | etot = -16.1909533690805 +585000 ekin = 2.41600413666429 | erot = 2.49968403996098 | epot = -21.7582079751419 | etot = -16.8425197985166 +586000 ekin = 3.57880609498067 | erot = 1.99026777936244 | epot = -21.7793800190221 | etot = -16.210306144679 +587000 ekin = 3.53569318795882 | erot = 1.96660845702856 | epot = -21.7574182658133 | etot = -16.255116620826 +588000 ekin = 2.80385841316338 | erot = 1.58927534150911 | epot = -21.7290695763864 | etot = -17.3359358217139 +589000 ekin = 2.31178332958482 | erot = 2.19605556561577 | epot = -21.7771889269559 | etot = -17.2693500317553 +590000 ekin = 2.57159955455667 | erot = 1.71441305781987 | epot = -21.7801644206484 | etot = -17.4941518082718 +591000 ekin = 1.90027597697965 | erot = 3.80794292513097 | epot = -21.8693595444135 | etot = -16.1611406423028 +592000 ekin = 2.10287592275467 | erot = 2.85572724854609 | epot = -21.913245820329 | etot = -16.9546426490283 +593000 ekin = 1.6630679389305 | erot = 2.45937970675131 | epot = -21.9499391362603 | etot = -17.8274914905785 +594000 ekin = 1.85147249869391 | erot = 2.37596539021724 | epot = -22.0748010854883 | etot = -17.8473631965771 +595000 ekin = 1.62801913987931 | erot = 2.13760745860405 | epot = -22.2650343535207 | etot = -18.4994077550374 +596000 ekin = 1.8507787756783 | erot = 1.55277904845736 | epot = -22.3618759263936 | etot = -18.9583181022579 +597000 ekin = 2.21873580046471 | erot = 2.31247364510899 | epot = -22.4218283315557 | etot = -17.890618885982 +598000 ekin = 1.87152940931079 | erot = 3.02770945247868 | epot = -22.4928956008977 | etot = -17.5936567391082 +599000 ekin = 2.84160333456022 | erot = 2.19202304201413 | epot = -22.5210806388342 | etot = -17.4874542622599 +600000 ekin = 2.63824255094171 | erot = 2.13280883838531 | epot = -22.4361553764614 | etot = -17.6651039871344 +601000 ekin = 2.95991744971104 | erot = 3.20891387142304 | epot = -22.3089419175364 | etot = -16.1401105964023 +602000 ekin = 2.94287171911394 | erot = 2.6801544694314 | epot = -22.2205146380182 | etot = -16.5974884494729 +603000 ekin = 2.59651768027528 | erot = 2.70994674634417 | epot = -22.1626040385702 | etot = -16.8561396119508 +604000 ekin = 1.79237423166219 | erot = 2.11638057359598 | epot = -22.1934477586593 | etot = -18.2846929534011 +605000 ekin = 1.83068473031177 | erot = 2.2795743818689 | epot = -22.2254684973409 | etot = -18.1152093851602 +606000 ekin = 2.3318585405123 | erot = 2.19626289047853 | epot = -22.1692552740621 | etot = -17.6411338430713 +607000 ekin = 2.71184010988538 | erot = 2.97108975720824 | epot = -22.1536579122904 | etot = -16.4707280451968 +608000 ekin = 2.42009843612052 | erot = 2.41609650030392 | epot = -22.110570505977 | etot = -17.2743755695526 +609000 ekin = 1.88829617874732 | erot = 2.63290748875975 | epot = -21.9999822454274 | etot = -17.4787785779203 +610000 ekin = 3.00361337450473 | erot = 2.17709909276457 | epot = -21.9226199750059 | etot = -16.7419075077366 +611000 ekin = 2.45804405292799 | erot = 2.74756316868512 | epot = -21.9190479764513 | etot = -16.7134407548382 +612000 ekin = 2.52217588638913 | erot = 2.13391253924555 | epot = -21.9544188877756 | etot = -17.2983304621409 +613000 ekin = 3.03676008822021 | erot = 2.11841016157454 | epot = -22.0017416346015 | etot = -16.8465713848068 +614000 ekin = 2.28555718180926 | erot = 3.0054092802111 | epot = -22.0761965028491 | etot = -16.7852300408287 +615000 ekin = 1.68510287809685 | erot = 2.62386193001633 | epot = -22.0327006368424 | etot = -17.7237358287293 +616000 ekin = 1.93880828018173 | erot = 2.84237691352502 | epot = -22.0612297066235 | etot = -17.2800445129167 +617000 ekin = 2.16704933019324 | erot = 2.51662857724103 | epot = -22.0595683849495 | etot = -17.3758904775152 +618000 ekin = 3.09933970351517 | erot = 2.74545743402536 | epot = -22.0170483082271 | etot = -16.1722511706866 +619000 ekin = 3.43176670397203 | erot = 2.12195823326365 | epot = -21.9875785418916 | etot = -16.4338536046559 +620000 ekin = 4.28780554984769 | erot = 2.22709196760532 | epot = -21.9605251543896 | etot = -15.4456276369365 +621000 ekin = 3.08171244822519 | erot = 2.57159564010567 | epot = -21.9025163812385 | etot = -16.2492082929076 +622000 ekin = 2.7316886075754 | erot = 2.62820058118157 | epot = -21.8412338594045 | etot = -16.4813446706475 +623000 ekin = 2.85452079274903 | erot = 2.89943500147414 | epot = -21.6852443941174 | etot = -15.9312885998942 +624000 ekin = 2.03273271064347 | erot = 3.41737453659275 | epot = -21.5180611078538 | etot = -16.0679538606176 +625000 ekin = 2.93860287466086 | erot = 2.6777302302364 | epot = -21.3855450802948 | etot = -15.7692119753975 +626000 ekin = 2.62772208534213 | erot = 2.18165419852424 | epot = -21.3747765229082 | etot = -16.5654002390418 +627000 ekin = 2.31977818310487 | erot = 2.39484209061113 | epot = -21.4372090577008 | etot = -16.7225887839848 +628000 ekin = 2.22183190227213 | erot = 2.76412054255638 | epot = -21.5969078027883 | etot = -16.6109553579598 +629000 ekin = 2.21761787409423 | erot = 1.98066149405245 | epot = -21.7578561859453 | etot = -17.5595768177986 +630000 ekin = 2.47350494176362 | erot = 2.13931642231374 | epot = -21.7773766650218 | etot = -17.1645553009445 +631000 ekin = 2.05047278007876 | erot = 1.79296462014617 | epot = -21.7869475538217 | etot = -17.9435101535968 +632000 ekin = 1.64845667747476 | erot = 3.28396465847893 | epot = -21.8333012025329 | etot = -16.9008798665792 +633000 ekin = 2.3500132343185 | erot = 2.3390975332878 | epot = -21.9539301797825 | etot = -17.2648194121762 +634000 ekin = 2.35704893279043 | erot = 2.46483254513169 | epot = -22.0204072629832 | etot = -17.1985257850611 +635000 ekin = 1.98907577162676 | erot = 3.37071781675284 | epot = -22.0690924871448 | etot = -16.7092988987652 +636000 ekin = 2.50984196335062 | erot = 2.48688994533939 | epot = -22.0714906026256 | etot = -17.0747586939356 +637000 ekin = 2.77501317112847 | erot = 2.80709332215511 | epot = -21.9923972278242 | etot = -16.4102907345407 +638000 ekin = 2.43799129572064 | erot = 2.7900719850463 | epot = -22.0591413868446 | etot = -16.8310781060777 +639000 ekin = 1.88073995546173 | erot = 2.09679843998312 | epot = -22.0499554202513 | etot = -18.0724170248065 +640000 ekin = 2.08188045172846 | erot = 3.35894090591918 | epot = -21.9976614802368 | etot = -16.5568401225891 +641000 ekin = 2.09182367506332 | erot = 2.24091541077085 | epot = -22.0969663672431 | etot = -17.7642272814089 +642000 ekin = 2.29630816296813 | erot = 2.69496533496291 | epot = -22.1529742829376 | etot = -17.1617007850065 +643000 ekin = 2.73580847855276 | erot = 2.20074971448877 | epot = -22.0965451673466 | etot = -17.1599869743051 +644000 ekin = 2.877547382531 | erot = 3.41752705378106 | epot = -22.1314614085221 | etot = -15.8363869722101 +645000 ekin = 2.42917363330758 | erot = 2.10617126422418 | epot = -22.0684179655268 | etot = -17.533073067995 +646000 ekin = 2.69471397724187 | erot = 1.80009045225372 | epot = -21.8990804127739 | etot = -17.4042759832783 +647000 ekin = 2.47700110999565 | erot = 1.99221351689819 | epot = -21.6986646197608 | etot = -17.229449992867 +648000 ekin = 2.27330015032657 | erot = 1.67398094476719 | epot = -21.7984825454864 | etot = -17.8512014503927 +649000 ekin = 2.5628574039565 | erot = 1.74923984575743 | epot = -22.1937498986979 | etot = -17.881652648984 +650000 ekin = 2.76035969172866 | erot = 2.20984080080438 | epot = -22.3536470081185 | etot = -17.3834465155854 +651000 ekin = 2.262551545237 | erot = 3.27496991661067 | epot = -22.4274148303114 | etot = -16.8898933684638 +652000 ekin = 2.3727982819665 | erot = 2.29630046443082 | epot = -22.4456643066011 | etot = -17.7765655602038 +653000 ekin = 2.07651844100825 | erot = 2.14699861111497 | epot = -22.4487464586908 | etot = -18.2252294065676 +654000 ekin = 2.31499263290336 | erot = 1.84798657187726 | epot = -22.471548114837 | etot = -18.3085689100564 +655000 ekin = 2.12344600536595 | erot = 1.79742316518918 | epot = -22.4407504825061 | etot = -18.519881311951 +656000 ekin = 2.44238672537433 | erot = 2.33314467296101 | epot = -22.4050518721077 | etot = -17.6295204737724 +657000 ekin = 2.44684720738067 | erot = 2.87010904355218 | epot = -22.3954429054341 | etot = -17.0784866545012 +658000 ekin = 2.49369435044193 | erot = 2.86933833355583 | epot = -22.3577847118898 | etot = -16.9947520278921 +659000 ekin = 3.38707666874149 | erot = 2.79117377884123 | epot = -22.2233688708269 | etot = -16.0451184232442 +660000 ekin = 2.69464750718905 | erot = 1.98877163007961 | epot = -22.0868371976707 | etot = -17.403418060402 +661000 ekin = 2.2148438610813 | erot = 2.52686187560576 | epot = -21.9324475602905 | etot = -17.1907418236035 +662000 ekin = 2.04483468145689 | erot = 2.52786214958084 | epot = -21.8656118118386 | etot = -17.2929149808009 +663000 ekin = 2.25554994547888 | erot = 2.29981193022507 | epot = -21.812115133329 | etot = -17.256753257625 +664000 ekin = 2.38378154392877 | erot = 1.87242521142835 | epot = -21.7163692740767 | etot = -17.4601625187195 +665000 ekin = 2.64936843119576 | erot = 2.2989986114753 | epot = -21.6597356727187 | etot = -16.7113686300476 +666000 ekin = 1.64494457505824 | erot = 2.30638161556456 | epot = -21.5641898301393 | etot = -17.6128636395165 +667000 ekin = 1.65735220589392 | erot = 2.82614341732318 | epot = -21.4751653585362 | etot = -16.9916697353191 +668000 ekin = 2.49844825113869 | erot = 3.27950898400314 | epot = -21.3387145475146 | etot = -15.5607573123727 +669000 ekin = 1.61611201967415 | erot = 2.67203522811057 | epot = -21.2655442255718 | etot = -16.9773969777871 +670000 ekin = 2.23077474650818 | erot = 2.61363425835144 | epot = -21.2008892493679 | etot = -16.3564802445083 +671000 ekin = 2.26765830930916 | erot = 2.16388121545907 | epot = -21.1515274648835 | etot = -16.7199879401153 +672000 ekin = 1.94916146819698 | erot = 1.65479713709716 | epot = -21.0650678898704 | etot = -17.4611092845762 +673000 ekin = 1.92556066199439 | erot = 2.07900172108796 | epot = -21.0394363569888 | etot = -17.0348739739065 +674000 ekin = 2.12432357869025 | erot = 2.16781085660272 | epot = -21.0725830613714 | etot = -16.7804486260784 +675000 ekin = 2.06851819258986 | erot = 2.48317287761026 | epot = -21.1036073609477 | etot = -16.5519162907476 +676000 ekin = 2.45484997181755 | erot = 2.79183078710855 | epot = -21.1301283632782 | etot = -15.8834476043521 +677000 ekin = 2.20334154136532 | erot = 2.62444584525113 | epot = -21.1495626618894 | etot = -16.321775275273 +678000 ekin = 2.1472401432145 | erot = 2.79545747432262 | epot = -21.0405241444794 | etot = -16.0978265269423 +679000 ekin = 2.17033413623502 | erot = 2.18513653140294 | epot = -20.9421185444833 | etot = -16.5866478768454 +680000 ekin = 2.0995303513191 | erot = 2.68744418062154 | epot = -20.96987060062 | etot = -16.1828960686793 +681000 ekin = 2.18304447310098 | erot = 1.84812119436561 | epot = -21.0743862151371 | etot = -17.0432205476705 +682000 ekin = 3.04278123794939 | erot = 2.40409586716963 | epot = -21.0797568548333 | etot = -15.6328797497143 +683000 ekin = 2.86269023881706 | erot = 2.09728443896194 | epot = -21.0991655055583 | etot = -16.1391908277793 +684000 ekin = 1.98767037715953 | erot = 2.99591968828981 | epot = -21.1362036730577 | etot = -16.1526136076083 +685000 ekin = 1.57295457528713 | erot = 2.03034771002018 | epot = -21.146987158564 | etot = -17.5436848732567 +686000 ekin = 2.37743960028747 | erot = 2.54064910359146 | epot = -21.1479154694211 | etot = -16.2298267655421 +687000 ekin = 1.90905424981708 | erot = 2.87649471802563 | epot = -21.1390488337729 | etot = -16.3534998659302 +688000 ekin = 2.6274055742777 | erot = 2.25087525520177 | epot = -21.1259808926564 | etot = -16.2477000631769 +689000 ekin = 2.6802663035185 | erot = 2.65264291183039 | epot = -21.2405393346747 | etot = -15.9076301193258 +690000 ekin = 2.56393304559926 | erot = 2.48495065222978 | epot = -21.4016015121778 | etot = -16.3527178143488 +691000 ekin = 2.1927043501829 | erot = 2.52704457861404 | epot = -21.506826556612 | etot = -16.787077627815 +692000 ekin = 2.34077396593209 | erot = 3.24867065054243 | epot = -21.5176021816804 | etot = -15.9281575652059 +693000 ekin = 2.29029075483228 | erot = 3.0057489559252 | epot = -21.5358866889499 | etot = -16.2398469781924 +694000 ekin = 2.65674046511192 | erot = 2.58629868712489 | epot = -21.7490636357026 | etot = -16.5060244834658 +695000 ekin = 2.43126197328691 | erot = 1.19706323700546 | epot = -21.9401398969726 | etot = -18.3118146866802 +696000 ekin = 1.81474808623754 | erot = 1.46920096781106 | epot = -21.9089223337524 | etot = -18.6249732797038 +697000 ekin = 2.39476771383886 | erot = 2.11183502257124 | epot = -21.9420332766104 | etot = -17.4354305402003 +698000 ekin = 2.35926337724266 | erot = 1.92783320549514 | epot = -22.0277191263435 | etot = -17.7406225436058 +699000 ekin = 2.48176872675362 | erot = 2.56000644090342 | epot = -22.0212596021869 | etot = -16.9794844345298 +700000 ekin = 2.14129959772679 | erot = 2.29861037684922 | epot = -21.9318234409146 | etot = -17.4919134663386 +701000 ekin = 2.17049668499625 | erot = 2.20225192400486 | epot = -21.8245513288874 | etot = -17.4518027198863 +702000 ekin = 1.5627527155292 | erot = 2.01171151000641 | epot = -21.7865003044461 | etot = -18.2120360789105 +703000 ekin = 2.06065227779357 | erot = 2.17329473717683 | epot = -21.8026608939335 | etot = -17.5687138789631 +704000 ekin = 2.81952809577903 | erot = 1.94266087393333 | epot = -21.8212186788769 | etot = -17.0590297091645 +705000 ekin = 2.82050127519937 | erot = 2.18154028834385 | epot = -21.7752102636878 | etot = -16.7731687001446 +706000 ekin = 1.98267828238497 | erot = 2.32706466032389 | epot = -21.7893242385512 | etot = -17.4795812958423 +707000 ekin = 1.9119199256382 | erot = 2.05897787647106 | epot = -21.8430722730707 | etot = -17.8721744709615 +708000 ekin = 2.5016490217549 | erot = 2.18383615173375 | epot = -21.8544847432183 | etot = -17.1689995697297 +709000 ekin = 2.87304116461984 | erot = 2.56843564623617 | epot = -21.904442472254 | etot = -16.462965661398 +710000 ekin = 2.19867234802447 | erot = 2.26714812026436 | epot = -21.8819798989583 | etot = -17.4161594306695 +711000 ekin = 2.3389229861775 | erot = 1.44633862250317 | epot = -21.9197827259336 | etot = -18.1345211172529 +712000 ekin = 2.57005480809076 | erot = 2.28706559960511 | epot = -22.0346026838636 | etot = -17.1774822761678 +713000 ekin = 1.98393390580317 | erot = 2.33525788511068 | epot = -22.1280127822608 | etot = -17.8088209913469 +714000 ekin = 2.59844561627729 | erot = 2.10769412707773 | epot = -22.1916311346269 | etot = -17.4854913912719 +715000 ekin = 2.41851974197058 | erot = 3.7488852557719 | epot = -22.1607861798611 | etot = -15.9933811821187 +716000 ekin = 2.8418023132582 | erot = 2.85971600497616 | epot = -22.0686589684412 | etot = -16.3671406502068 +717000 ekin = 3.4484144493586 | erot = 3.22605040091157 | epot = -21.9727882885698 | etot = -15.2983234382996 +718000 ekin = 3.10436184228427 | erot = 3.94950630255782 | epot = -21.8709253031511 | etot = -14.817057158309 +719000 ekin = 2.37806574336789 | erot = 2.95502686702168 | epot = -21.8563367317646 | etot = -16.523244121375 +720000 ekin = 2.2124258408194 | erot = 3.13473166149202 | epot = -21.832964450767 | etot = -16.4858069484555 +721000 ekin = 1.6946894391771 | erot = 2.23193742756367 | epot = -21.7424084526643 | etot = -17.8157815859235 +722000 ekin = 1.90287140868432 | erot = 2.80483524098531 | epot = -21.7497487144859 | etot = -17.0420420648163 +723000 ekin = 2.36731223380046 | erot = 2.56327951769445 | epot = -21.6831418267135 | etot = -16.7525500752186 +724000 ekin = 1.73555921199202 | erot = 2.45238016332295 | epot = -21.6581802464112 | etot = -17.4702408710962 +725000 ekin = 2.29059437023039 | erot = 2.94575894857246 | epot = -21.7174261464808 | etot = -16.481072827678 +726000 ekin = 1.63483147798521 | erot = 2.30383185500799 | epot = -21.7564933587679 | etot = -17.8178300257747 +727000 ekin = 2.48240653489464 | erot = 3.20354227059193 | epot = -21.7912108634863 | etot = -16.1052620579997 +728000 ekin = 2.22769215153326 | erot = 2.1648907299462 | epot = -21.7890771091799 | etot = -17.3964942277004 +729000 ekin = 1.89768095869013 | erot = 1.65721672588089 | epot = -21.828690265207 | etot = -18.273792580636 +730000 ekin = 1.81050835100381 | erot = 2.15777747975243 | epot = -21.8264469741817 | etot = -17.8581611434255 +731000 ekin = 2.19898236908282 | erot = 2.98408098832205 | epot = -21.78613179764 | etot = -16.6030684402352 +732000 ekin = 2.43355047343304 | erot = 2.27170844305628 | epot = -21.6883863408736 | etot = -16.9831274243842 +733000 ekin = 3.07212273972684 | erot = 2.56783751855608 | epot = -21.7364921079322 | etot = -16.0965318496493 +734000 ekin = 2.38307322516835 | erot = 2.02726646964742 | epot = -21.7939757502944 | etot = -17.3836360554786 +735000 ekin = 2.14195880954704 | erot = 1.55624807241878 | epot = -21.8426856981853 | etot = -18.1444788162195 +736000 ekin = 2.14667447582536 | erot = 3.43698049451811 | epot = -21.9502105525335 | etot = -16.36655558219 +737000 ekin = 1.74866123585724 | erot = 3.5826697540454 | epot = -21.968815658378 | etot = -16.6374846684753 +738000 ekin = 2.03996249374858 | erot = 2.50844136963082 | epot = -22.0013918784186 | etot = -17.4529880150392 +739000 ekin = 1.85238190118677 | erot = 2.20010970404146 | epot = -22.0186271684577 | etot = -17.9661355632295 +740000 ekin = 2.8386294530065 | erot = 2.79090377324796 | epot = -22.0338814904879 | etot = -16.4043482642334 +741000 ekin = 2.46678702773208 | erot = 2.91050038280044 | epot = -22.0853235069127 | etot = -16.7080360963801 +742000 ekin = 2.7152902937519 | erot = 3.273956530725 | epot = -22.2140748190892 | etot = -16.2248279946123 +743000 ekin = 2.22536600879677 | erot = 3.2117924712642 | epot = -22.3431375024118 | etot = -16.9059790223509 +744000 ekin = 2.01371736615449 | erot = 3.7760139384218 | epot = -22.4261509869247 | etot = -16.6364196823485 +745000 ekin = 3.15730296333415 | erot = 2.31558796250712 | epot = -22.4108926873302 | etot = -16.9380017614889 +746000 ekin = 2.9774013013854 | erot = 2.63107362961469 | epot = -22.3694265664286 | etot = -16.7609516354285 +747000 ekin = 2.34209064832563 | erot = 2.04683419375202 | epot = -22.3628627944521 | etot = -17.9739379523744 +748000 ekin = 2.37156256463875 | erot = 2.40538773919509 | epot = -22.3979208424336 | etot = -17.6209705385998 +749000 ekin = 2.06136855553991 | erot = 2.76585915349199 | epot = -22.3831536512816 | etot = -17.5559259422497 +750000 ekin = 1.64656775002689 | erot = 2.38368935068671 | epot = -22.444703911786 | etot = -18.4144468110724 +751000 ekin = 1.78122844885826 | erot = 2.81833836133587 | epot = -22.533438976529 | etot = -17.9338721663349 +752000 ekin = 1.34730592473948 | erot = 1.45838401317446 | epot = -22.6090848823224 | etot = -19.8033949444084 +753000 ekin = 1.87571626319838 | erot = 2.4535466519722 | epot = -22.5588053116254 | etot = -18.2295423964548 +754000 ekin = 1.7497031355263 | erot = 2.74314075044427 | epot = -22.4698920344377 | etot = -17.9770481484671 +755000 ekin = 2.42081076696332 | erot = 2.41217357398055 | epot = -22.3964223120253 | etot = -17.5634379710815 +756000 ekin = 1.85475003398 | erot = 2.78259891044772 | epot = -22.3205962727121 | etot = -17.6832473282843 +757000 ekin = 1.97578050121357 | erot = 2.51781218539581 | epot = -22.1263927786386 | etot = -17.6328000920292 +758000 ekin = 1.22826853890876 | erot = 2.60763168332874 | epot = -21.9863700054334 | etot = -18.1504697831958 +759000 ekin = 2.21637457917735 | erot = 1.43949125248239 | epot = -22.1514665432947 | etot = -18.495600711635 +760000 ekin = 2.68033406797323 | erot = 2.41719679588396 | epot = -22.2590376675296 | etot = -17.1615068036724 +761000 ekin = 2.1753744063555 | erot = 2.27171718649737 | epot = -22.3344047362676 | etot = -17.8873131434147 +762000 ekin = 2.18577068124737 | erot = 1.66829735822053 | epot = -22.3621686129861 | etot = -18.5081005735182 +763000 ekin = 2.45478818575913 | erot = 3.35299551820638 | epot = -22.4281249366375 | etot = -16.620341232672 +764000 ekin = 2.82872579097199 | erot = 2.78775814269904 | epot = -22.4216595904294 | etot = -16.8051756567583 +765000 ekin = 1.82575545759014 | erot = 2.7623896973924 | epot = -22.3222506299713 | etot = -17.7341054749887 +766000 ekin = 2.64667028577447 | erot = 2.30816231818549 | epot = -22.1784504992491 | etot = -17.2236178952891 +767000 ekin = 2.5751886312018 | erot = 2.85636091304187 | epot = -22.0829371218307 | etot = -16.651387577587 +768000 ekin = 1.86419535586237 | erot = 2.77038508826208 | epot = -22.1032134089885 | etot = -17.4686329648641 +769000 ekin = 2.39682103653439 | erot = 2.30725355924694 | epot = -22.1808553751715 | etot = -17.4767807793902 +770000 ekin = 2.47007838986712 | erot = 3.23244425991329 | epot = -22.2845706013469 | etot = -16.5820479515665 +771000 ekin = 2.32978280625416 | erot = 2.29082247939232 | epot = -22.3223780040389 | etot = -17.7017727183924 +772000 ekin = 2.26109456847871 | erot = 3.00930315380545 | epot = -22.420252339108 | etot = -17.1498546168239 +773000 ekin = 2.23291379974972 | erot = 1.81993150945886 | epot = -22.4876821856977 | etot = -18.4348368764892 +774000 ekin = 2.82112723374611 | erot = 2.20399964233337 | epot = -22.478004597296 | etot = -17.4528777212165 +775000 ekin = 1.80765894464447 | erot = 1.85918506821001 | epot = -22.4072882679054 | etot = -18.7404442550509 +776000 ekin = 1.40021367363829 | erot = 3.15411215412014 | epot = -22.3650958887673 | etot = -17.8107700610088 +777000 ekin = 1.64184304615234 | erot = 2.80565056199556 | epot = -22.2758630382018 | etot = -17.8283694300539 +778000 ekin = 1.48552010960747 | erot = 2.23385655322065 | epot = -22.280627961357 | etot = -18.5612512985288 +779000 ekin = 1.8612416844269 | erot = 1.89467011122749 | epot = -22.3098169150752 | etot = -18.5539051194208 +780000 ekin = 1.69992943470698 | erot = 2.31253245347 | epot = -22.3678364729486 | etot = -18.3553745847716 +781000 ekin = 2.09952906112345 | erot = 2.56012058482576 | epot = -22.4462778123775 | etot = -17.7866281664283 +782000 ekin = 2.5656681981454 | erot = 1.9584872929859 | epot = -22.3478635193415 | etot = -17.8237080282102 +783000 ekin = 2.16529384416182 | erot = 2.88344914114146 | epot = -22.2446053910143 | etot = -17.1958624057111 +784000 ekin = 2.82003342353258 | erot = 2.22795791523759 | epot = -22.2211041777196 | etot = -17.1731128389495 +785000 ekin = 3.1175846654813 | erot = 2.90935771938994 | epot = -22.2344563156641 | etot = -16.2075139307928 +786000 ekin = 2.80016717549673 | erot = 3.42867564957491 | epot = -22.2496451559719 | etot = -16.0208023309003 +787000 ekin = 2.38498105317564 | erot = 3.01080705704523 | epot = -22.1644901078413 | etot = -16.7687019976204 +788000 ekin = 1.98689482841944 | erot = 2.00265266168408 | epot = -22.1102205855985 | etot = -18.120673095495 +789000 ekin = 2.4429381578802 | erot = 2.28303571912852 | epot = -22.0438356575627 | etot = -17.317861780554 +790000 ekin = 3.54942607073523 | erot = 2.80791853998027 | epot = -21.9672470303852 | etot = -15.6099024196697 +791000 ekin = 3.07978044254695 | erot = 2.4184479370232 | epot = -21.9558944305006 | etot = -16.4576660509305 +792000 ekin = 3.91878473045569 | erot = 1.9731825502165 | epot = -21.8851857762129 | etot = -15.9932184955407 +793000 ekin = 2.24379464034279 | erot = 2.58359475602037 | epot = -21.774610681239 | etot = -16.9472212848759 +794000 ekin = 2.14799943871595 | erot = 2.45378042225321 | epot = -21.6055963838422 | etot = -17.0038165228731 +795000 ekin = 1.62858645550717 | erot = 2.41208539626204 | epot = -21.4428264365968 | etot = -17.4021545848276 +796000 ekin = 2.20626767900772 | erot = 2.13905661758329 | epot = -21.3317362060421 | etot = -16.9864119094511 +797000 ekin = 1.82996184067328 | erot = 1.99906119944911 | epot = -21.3393574083459 | etot = -17.5103343682236 +798000 ekin = 2.25667499558209 | erot = 2.51245793531 | epot = -21.3768565865699 | etot = -16.6077236556778 +799000 ekin = 1.90911035219009 | erot = 2.87369878279891 | epot = -21.3617435253194 | etot = -16.5789343903304 +800000 ekin = 2.1677625897713 | erot = 2.34740172956008 | epot = -21.2761013083254 | etot = -16.7609369889941 +801000 ekin = 1.87638787205728 | erot = 1.64434088909028 | epot = -21.119685062831 | etot = -17.5989563016834 +802000 ekin = 2.22686790237101 | erot = 2.21112245128271 | epot = -21.0065136937552 | etot = -16.5685233401014 +803000 ekin = 2.68797844582697 | erot = 1.9055042783616 | epot = -20.977533512373 | etot = -16.3840507881845 +804000 ekin = 2.34860603481643 | erot = 2.89571698053518 | epot = -20.9203141084123 | etot = -15.6759910930607 +805000 ekin = 1.76197291834029 | erot = 2.71253740465393 | epot = -20.7889998983483 | etot = -16.3144895753541 +806000 ekin = 1.7473508020381 | erot = 2.06758975379032 | epot = -20.7361939926422 | etot = -16.9212534368137 +807000 ekin = 1.56935370454674 | erot = 1.70438269927346 | epot = -20.7922156879383 | etot = -17.5184792841181 +808000 ekin = 2.10918656723178 | erot = 2.39856508826456 | epot = -20.8730295437323 | etot = -16.3652778882359 +809000 ekin = 2.64218178293791 | erot = 1.51718119689586 | epot = -20.8620425969582 | etot = -16.7026796171244 +810000 ekin = 3.0961523233869 | erot = 2.66382304688042 | epot = -20.7945446198551 | etot = -15.0345692495878 +811000 ekin = 3.04477285154901 | erot = 3.63336291459452 | epot = -20.8540215443024 | etot = -14.1758857781589 +812000 ekin = 2.15160716251188 | erot = 2.79673763715996 | epot = -20.9409883926875 | etot = -15.9926435930157 +813000 ekin = 2.1868093512261 | erot = 3.1736283575579 | epot = -21.1408022790474 | etot = -15.7803645702634 +814000 ekin = 1.7209257269681 | erot = 2.995751260245 | epot = -21.2437075371712 | etot = -16.5270305499581 +815000 ekin = 2.15299829462668 | erot = 2.27035656487164 | epot = -21.2458654890398 | etot = -16.8225106295415 +816000 ekin = 2.708122450654 | erot = 1.52125307187336 | epot = -21.2616781989935 | etot = -17.0323026764662 +817000 ekin = 2.58901717437677 | erot = 2.58536627670115 | epot = -21.3956545078514 | etot = -16.2212710567734 +818000 ekin = 2.27875756856437 | erot = 2.24624264725757 | epot = -21.4318935062254 | etot = -16.9068932904035 +819000 ekin = 2.10656184615865 | erot = 3.01130039050673 | epot = -21.4327594058408 | etot = -16.3148971691754 +820000 ekin = 2.45661353119087 | erot = 2.7077529494413 | epot = -21.3798106611917 | etot = -16.2154441805595 +821000 ekin = 2.56789243532195 | erot = 2.54922758508947 | epot = -21.3170915318809 | etot = -16.1999715114695 +822000 ekin = 3.57333066089329 | erot = 2.21054956102185 | epot = -21.2861057645663 | etot = -15.5022255426512 +823000 ekin = 3.55383413213106 | erot = 2.72435850620162 | epot = -21.2727846567927 | etot = -14.99459201846 +824000 ekin = 4.1160622349429 | erot = 3.29139599112171 | epot = -21.2039659493683 | etot = -13.7965077233036 +825000 ekin = 2.91568774544338 | erot = 3.47057612959321 | epot = -21.0618933558847 | etot = -14.6756294808481 +826000 ekin = 1.71667097443836 | erot = 1.97830555981831 | epot = -20.8776766681461 | etot = -17.1827001338894 +827000 ekin = 1.87676981471836 | erot = 2.56467088925009 | epot = -20.7862250182709 | etot = -16.3447843143025 +828000 ekin = 2.38071607948713 | erot = 2.54624446499464 | epot = -20.7057379171108 | etot = -15.778777372629 +829000 ekin = 2.23087866970087 | erot = 1.78456567522682 | epot = -20.6078136299299 | etot = -16.5923692850022 +830000 ekin = 2.54758016482261 | erot = 2.32440405635605 | epot = -20.4881081818274 | etot = -15.6161239606488 +831000 ekin = 2.68445862644274 | erot = 2.08263260479755 | epot = -20.3542193485845 | etot = -15.5871281173442 +832000 ekin = 2.63412360308726 | erot = 2.01244922883234 | epot = -20.215817212176 | etot = -15.5692443802564 +833000 ekin = 2.52816532834198 | erot = 2.59604450500368 | epot = -20.1546011863619 | etot = -15.0303913530162 +834000 ekin = 2.89178882882708 | erot = 2.32656568068785 | epot = -20.154457994043 | etot = -14.9361034845281 +835000 ekin = 2.77377023733645 | erot = 2.76167763911259 | epot = -20.2925945781538 | etot = -14.7571467017048 +836000 ekin = 2.5461758373878 | erot = 2.86272526489883 | epot = -20.4572179712235 | etot = -15.0483168689368 +837000 ekin = 1.73852270651188 | erot = 1.97943492340463 | epot = -20.5100877279363 | etot = -16.7921300980198 +838000 ekin = 1.97190789156808 | erot = 2.79058337256635 | epot = -20.5305299708184 | etot = -15.7680387066839 +839000 ekin = 1.97773711155226 | erot = 2.72413991034567 | epot = -20.5265807034224 | etot = -15.8247036815245 +840000 ekin = 1.7232963874871 | erot = 2.96738113282628 | epot = -20.6321231069653 | etot = -15.9414455866519 +841000 ekin = 2.83071457484449 | erot = 2.84941397463216 | epot = -20.7926258530586 | etot = -15.112497303582 +842000 ekin = 2.59731855411368 | erot = 2.84178819703383 | epot = -20.8313063579289 | etot = -15.3921996067814 +843000 ekin = 2.04928376150596 | erot = 2.6128843549826 | epot = -20.8099267672999 | etot = -16.1477586508114 +844000 ekin = 1.54583411960153 | erot = 1.93893729147582 | epot = -20.8613105352918 | etot = -17.3765391242145 +845000 ekin = 2.313825406008 | erot = 2.32466241883302 | epot = -20.9823282893206 | etot = -16.3438404644796 +846000 ekin = 2.08903634512998 | erot = 2.31578856009952 | epot = -21.0646153757685 | etot = -16.659790470539 +847000 ekin = 2.4800137362118 | erot = 2.63006614696695 | epot = -21.0262265568772 | etot = -15.9161466736984 +848000 ekin = 2.15184282735255 | erot = 1.47311006297176 | epot = -21.0583979355086 | etot = -17.4334450451843 +849000 ekin = 2.01842760273387 | erot = 2.48110730715332 | epot = -21.0805165806607 | etot = -16.5809816707735 +850000 ekin = 2.55741512224125 | erot = 2.68263416508461 | epot = -21.0773082596903 | etot = -15.8372589723645 +851000 ekin = 2.18005669935449 | erot = 2.93569398882535 | epot = -21.0924777064982 | etot = -15.9767270183184 +852000 ekin = 2.4696261459638 | erot = 2.4702657660563 | epot = -21.121182921383 | etot = -16.1812910093629 +853000 ekin = 2.39950550338299 | erot = 2.98750142132015 | epot = -21.0612995182632 | etot = -15.67429259356 +854000 ekin = 2.33465924490093 | erot = 2.85274307519464 | epot = -20.968723969517 | etot = -15.7813216494214 +855000 ekin = 2.34227388182979 | erot = 2.06894784165371 | epot = -20.9841257021182 | etot = -16.5729039786347 +856000 ekin = 2.50117711580693 | erot = 2.74791206324422 | epot = -20.8738269143244 | etot = -15.6247377352733 +857000 ekin = 2.54090672086302 | erot = 3.01990349760065 | epot = -20.7453092144205 | etot = -15.1844989959569 +858000 ekin = 3.06946696795817 | erot = 2.15496603972173 | epot = -20.6851307548641 | etot = -15.4606977471842 +859000 ekin = 2.8502330341827 | erot = 2.24419946408453 | epot = -20.6787263175177 | etot = -15.5842938192505 +860000 ekin = 2.81341243833324 | erot = 1.5197461937082 | epot = -20.6783502445099 | etot = -16.3451916124685 +861000 ekin = 2.27419936469317 | erot = 2.84736568193217 | epot = -20.6476685348769 | etot = -15.5261034882516 +862000 ekin = 2.99814535919906 | erot = 1.87200304458178 | epot = -20.6714218686896 | etot = -15.8012734649088 +863000 ekin = 2.82320132781549 | erot = 1.77959785908837 | epot = -20.7642045825074 | etot = -16.1614053956036 +864000 ekin = 2.91892607599648 | erot = 2.64325528924267 | epot = -20.9317153856013 | etot = -15.3695340203621 +865000 ekin = 3.32989545880503 | erot = 2.25510784979563 | epot = -21.0557741374338 | etot = -15.4707708288331 +866000 ekin = 2.85710406140164 | erot = 3.16185395635697 | epot = -21.1425088224093 | etot = -15.1235508046507 +867000 ekin = 2.74742982523498 | erot = 3.06773761977147 | epot = -21.134531707449 | etot = -15.3193642624426 +868000 ekin = 2.1948650568198 | erot = 2.22458860510737 | epot = -21.0697126630058 | etot = -16.6502590010787 +869000 ekin = 2.92239964068215 | erot = 2.50065925324415 | epot = -21.0149378764857 | etot = -15.5918789825594 +870000 ekin = 2.48931117933877 | erot = 2.13038554226924 | epot = -20.9976655364141 | etot = -16.3779688148061 +871000 ekin = 2.19107246828585 | erot = 2.37839051284131 | epot = -20.8765191273408 | etot = -16.3070561462136 +872000 ekin = 1.55081886521514 | erot = 2.09762459684259 | epot = -20.8521940121747 | etot = -17.2037505501169 +873000 ekin = 1.3896067615701 | erot = 2.27757856660909 | epot = -20.9255865429236 | etot = -17.2584012147444 +874000 ekin = 1.41282979514325 | erot = 2.76881886831623 | epot = -21.0901483490343 | etot = -16.9084996855748 +875000 ekin = 1.18979270807644 | erot = 2.71872907877545 | epot = -21.2270266717576 | etot = -17.3185048849058 +876000 ekin = 1.81100671707876 | erot = 2.98963277694409 | epot = -21.2472610575188 | etot = -16.4466215634959 +877000 ekin = 2.36243541111364 | erot = 2.03609143795483 | epot = -21.3277863705839 | etot = -16.9292595215154 +878000 ekin = 2.1245196182468 | erot = 1.75451707226955 | epot = -21.3222506595257 | etot = -17.4432139690093 +879000 ekin = 2.2716997631568 | erot = 2.70191568133046 | epot = -21.3119311913778 | etot = -16.3383157468906 +880000 ekin = 2.68326313012635 | erot = 2.77340532358103 | epot = -21.3535728447366 | etot = -15.8969043910292 +881000 ekin = 2.87483307600208 | erot = 2.33652901733377 | epot = -21.3292700652532 | etot = -16.1179079719173 +882000 ekin = 2.32758906799515 | erot = 2.16795489269516 | epot = -21.2584233833351 | etot = -16.7628794226448 +883000 ekin = 2.35908631800798 | erot = 1.97904048991531 | epot = -21.0655746410777 | etot = -16.7274478331544 +884000 ekin = 2.52269362644082 | erot = 2.25025361307445 | epot = -20.9641879640375 | etot = -16.1912407245222 +885000 ekin = 2.8471189843883 | erot = 2.26506458535077 | epot = -20.9641383727441 | etot = -15.8519548030051 +886000 ekin = 3.18322288605135 | erot = 1.73470875511279 | epot = -21.0012427194847 | etot = -16.0833110783206 +887000 ekin = 2.68813414464725 | erot = 2.50204216522368 | epot = -21.067976555709 | etot = -15.8778002458381 +888000 ekin = 2.15187544250473 | erot = 2.83221089603913 | epot = -21.17639007923 | etot = -16.1923037406862 +889000 ekin = 2.16956995574787 | erot = 2.20198656261183 | epot = -21.1017572530618 | etot = -16.7302007347021 +890000 ekin = 1.78556825977743 | erot = 2.98410700070926 | epot = -21.186208638226 | etot = -16.4165333777393 +891000 ekin = 1.64917016933854 | erot = 2.27750403923458 | epot = -21.3189640243096 | etot = -17.3922898157365 +892000 ekin = 1.96583947510742 | erot = 2.36271973263346 | epot = -21.4596361006042 | etot = -17.1310768928633 +893000 ekin = 1.79314340564254 | erot = 1.8411107489992 | epot = -21.5470179462123 | etot = -17.9127637915705 +894000 ekin = 2.81442382935654 | erot = 2.80759818283316 | epot = -21.6538835081476 | etot = -16.0318614959579 +895000 ekin = 2.0070369904664 | erot = 2.75374249882318 | epot = -21.7499760057857 | etot = -16.9891965164961 +896000 ekin = 1.6507008342202 | erot = 2.56296228195539 | epot = -21.8927812332095 | etot = -17.6791181170339 +897000 ekin = 1.78139405234358 | erot = 2.35356223356246 | epot = -22.0286409132692 | etot = -17.8936846273632 +898000 ekin = 1.85207490030026 | erot = 2.3928555728648 | epot = -22.0495390022753 | etot = -17.8046085291102 +899000 ekin = 1.66216066819287 | erot = 3.04222938639382 | epot = -21.9579747350567 | etot = -17.25358468047 +900000 ekin = 2.15165827067079 | erot = 2.62356927804175 | epot = -21.9156104880732 | etot = -17.1403829393607 +901000 ekin = 2.41248642142908 | erot = 2.69714418093217 | epot = -21.9837417963999 | etot = -16.8741111940386 +902000 ekin = 2.57545214239909 | erot = 2.40635843208183 | epot = -21.996436412966 | etot = -17.0146258384851 +903000 ekin = 2.40335601179059 | erot = 2.4057541752901 | epot = -22.0230111828253 | etot = -17.2139009957446 +904000 ekin = 1.99365997109403 | erot = 3.12264199705152 | epot = -22.0954468558152 | etot = -16.9791448876697 +905000 ekin = 2.45160047861299 | erot = 2.11889478277434 | epot = -22.0620083174753 | etot = -17.4915130560879 +906000 ekin = 2.69446662881178 | erot = 1.66991631401456 | epot = -22.0555442490735 | etot = -17.6911613062471 +907000 ekin = 2.5734498863711 | erot = 2.16877319112329 | epot = -22.0376984236082 | etot = -17.2954753461138 +908000 ekin = 2.9646776076989 | erot = 2.40252252045294 | epot = -22.0191047803794 | etot = -16.6519046522276 +909000 ekin = 3.12793409264582 | erot = 2.12009742665766 | epot = -22.0610667288554 | etot = -16.8130352095519 +910000 ekin = 2.92206025021313 | erot = 3.50302372345592 | epot = -22.1277774480557 | etot = -15.7026934743867 +911000 ekin = 1.85381948048669 | erot = 2.73401011795404 | epot = -22.1683975531304 | etot = -17.5805679546896 +912000 ekin = 2.64405242900445 | erot = 1.86324838607163 | epot = -22.2002570143971 | etot = -17.692956199321 +913000 ekin = 2.46824283660223 | erot = 2.0308633546605 | epot = -22.3203806242275 | etot = -17.8212744329647 +914000 ekin = 2.01871966356282 | erot = 2.94283156821207 | epot = -22.3513452914152 | etot = -17.3897940596404 +915000 ekin = 2.82676643872102 | erot = 2.11643553756712 | epot = -22.3640471312087 | etot = -17.4208451549205 +916000 ekin = 2.54227707175729 | erot = 3.23335822897873 | epot = -22.4652663102875 | etot = -16.6896310095515 +917000 ekin = 2.31676859881433 | erot = 2.2427200582576 | epot = -22.463585281336 | etot = -17.9040966242641 +918000 ekin = 2.08681780124233 | erot = 2.05685815910104 | epot = -22.3748058531193 | etot = -18.231129892776 +919000 ekin = 2.60282015977208 | erot = 2.38968293687319 | epot = -22.3822670579485 | etot = -17.3897639613032 +920000 ekin = 3.21847224306531 | erot = 2.75010700480466 | epot = -22.4646189595793 | etot = -16.4960397117093 +921000 ekin = 2.67829101318104 | erot = 1.98386933580364 | epot = -22.5250186592845 | etot = -17.8628583102998 +922000 ekin = 1.43283799739773 | erot = 1.5210967069851 | epot = -22.5925015236451 | etot = -19.6385668192623 +923000 ekin = 1.69052063428542 | erot = 1.88300391650268 | epot = -22.66377714455 | etot = -19.0902525937619 +924000 ekin = 2.14340021014736 | erot = 1.52248843908134 | epot = -22.6402388027506 | etot = -18.9743501535219 +925000 ekin = 2.26091939109784 | erot = 1.33050454776921 | epot = -22.5227280014394 | etot = -18.9313040625724 +926000 ekin = 2.00930540350536 | erot = 2.07372939007629 | epot = -22.4428200376094 | etot = -18.3597852440277 +927000 ekin = 2.53289082621251 | erot = 1.99783542507574 | epot = -22.5727269691716 | etot = -18.0420007178833 +928000 ekin = 2.57275295957812 | erot = 2.50503787417693 | epot = -22.7397714760282 | etot = -17.6619806422732 +929000 ekin = 2.66131598383108 | erot = 1.82871097568713 | epot = -22.7889092091996 | etot = -18.2988822496814 +930000 ekin = 2.41369096322635 | erot = 2.00598415451171 | epot = -22.802343205586 | etot = -18.3826680878479 +931000 ekin = 3.02636364754007 | erot = 2.115962250161 | epot = -22.7562575819635 | etot = -17.6139316842625 +932000 ekin = 2.34573343934799 | erot = 1.88269819474441 | epot = -22.8028018252265 | etot = -18.5743701911341 +933000 ekin = 2.16951834533283 | erot = 2.85677231086964 | epot = -22.8240172791919 | etot = -17.7977266229894 +934000 ekin = 2.17177152489559 | erot = 2.1194660688678 | epot = -22.8652321779361 | etot = -18.5739945841727 +935000 ekin = 2.34485090948927 | erot = 2.23417606918545 | epot = -22.85888707632 | etot = -18.2798600976452 +936000 ekin = 2.28188124919415 | erot = 2.53015822921572 | epot = -22.9782518612072 | etot = -18.1662123827973 +937000 ekin = 2.3061925494295 | erot = 2.82857457174385 | epot = -23.071665648819 | etot = -17.9368985276457 +938000 ekin = 2.44229226509271 | erot = 2.00737414808353 | epot = -23.1363676072136 | etot = -18.6867011940373 +939000 ekin = 2.97744015155649 | erot = 2.1021287084213 | epot = -23.1206613400026 | etot = -18.0410924800248 +940000 ekin = 3.74219661265262 | erot = 2.68184060115531 | epot = -23.0494489680042 | etot = -16.6254117541962 +941000 ekin = 3.1130700754106 | erot = 2.2870034463699 | epot = -22.9451834918749 | etot = -17.5451099700944 +942000 ekin = 3.46654816859628 | erot = 1.87509182259239 | epot = -22.9048558084884 | etot = -17.5632158172997 +943000 ekin = 3.79224818385641 | erot = 2.70927084823339 | epot = -22.8698482349086 | etot = -16.3683292028188 +944000 ekin = 2.65995525590795 | erot = 2.74912726816423 | epot = -22.8317889960132 | etot = -17.422706471941 +945000 ekin = 2.54659137616624 | erot = 2.02239421261018 | epot = -22.725938832337 | etot = -18.1569532435606 +946000 ekin = 2.46388617435412 | erot = 1.67037983156324 | epot = -22.5545307163887 | etot = -18.4202647104713 +947000 ekin = 2.40803821488282 | erot = 1.99424876436282 | epot = -22.4581247656853 | etot = -18.0558377864397 +948000 ekin = 3.53604042034895 | erot = 2.57997877434838 | epot = -22.3226574127033 | etot = -16.206638218006 +949000 ekin = 2.98854271807069 | erot = 2.434764866082 | epot = -22.1081978358246 | etot = -16.6848902516719 +950000 ekin = 1.85098760333696 | erot = 3.0113849918017 | epot = -21.9481390655564 | etot = -17.0857664704178 +951000 ekin = 2.24140231384639 | erot = 2.36101456496684 | epot = -21.9054305662226 | etot = -17.3030136874094 +952000 ekin = 2.1767459614223 | erot = 1.66164476273624 | epot = -21.8857446244283 | etot = -18.0473539002697 +953000 ekin = 2.32434436644844 | erot = 1.96780923551529 | epot = -21.864089307184 | etot = -17.5719357052203 +954000 ekin = 1.49071594272054 | erot = 3.34931219540537 | epot = -21.7966718941878 | etot = -16.9566437560618 +955000 ekin = 1.88457697665867 | erot = 2.69006961792184 | epot = -21.7221575712775 | etot = -17.147510976697 +956000 ekin = 1.69307087749046 | erot = 2.16469646035311 | epot = -21.6721199805376 | etot = -17.814352642694 +957000 ekin = 1.73487330688787 | erot = 1.64307450157792 | epot = -21.6559256952543 | etot = -18.2779778867885 +958000 ekin = 1.60385894866933 | erot = 2.19168737006627 | epot = -21.6476897105175 | etot = -17.8521433917819 +959000 ekin = 2.59262245343361 | erot = 2.48219361032086 | epot = -21.6596277279706 | etot = -16.5848116642161 +960000 ekin = 2.55386671368679 | erot = 2.05771846301768 | epot = -21.6626200672138 | etot = -17.0510348905093 +961000 ekin = 2.27765806186204 | erot = 2.17958354193562 | epot = -21.6544957188758 | etot = -17.1972541150782 +962000 ekin = 1.66004639932187 | erot = 3.51004740828816 | epot = -21.6650529510449 | etot = -16.4949591434349 +963000 ekin = 1.98935936955203 | erot = 1.50490949194663 | epot = -21.6088711497269 | etot = -18.1146022882282 +964000 ekin = 2.17983717879189 | erot = 2.29031074234418 | epot = -21.5586262428098 | etot = -17.0884783216737 +965000 ekin = 2.10787439045543 | erot = 2.3221077885109 | epot = -21.5497920382512 | etot = -17.1198098592849 +966000 ekin = 3.1408040905672 | erot = 3.41823133718854 | epot = -21.5836404263088 | etot = -15.024604998553 +967000 ekin = 3.0568623124503 | erot = 2.1733206632131 | epot = -21.5260931467358 | etot = -16.2959101710724 +968000 ekin = 2.05064192877792 | erot = 2.14124924922397 | epot = -21.4479972163209 | etot = -17.256106038319 +969000 ekin = 2.21517858837652 | erot = 2.21735686304378 | epot = -21.3822587820383 | etot = -16.949723330618 +970000 ekin = 2.44665062708039 | erot = 2.63919176763313 | epot = -21.3192840477868 | etot = -16.2334416530733 +971000 ekin = 2.47241679333997 | erot = 2.68621090896417 | epot = -21.3036698600044 | etot = -16.1450421577003 +972000 ekin = 3.18976408247808 | erot = 2.45901954667695 | epot = -21.2523934460448 | etot = -15.6036098168898 +973000 ekin = 3.35475115149161 | erot = 2.61012752320778 | epot = -21.183068859057 | etot = -15.2181901843576 +974000 ekin = 2.71127807449815 | erot = 2.12974355852032 | epot = -21.0816906098712 | etot = -16.2406689768528 +975000 ekin = 1.81295894463494 | erot = 2.0759564976921 | epot = -20.9964165264669 | etot = -17.1075010841398 +976000 ekin = 2.37619926790761 | erot = 1.37981441384236 | epot = -20.8930101654836 | etot = -17.1369964837336 +977000 ekin = 2.85555210767404 | erot = 3.03619369635208 | epot = -21.0095574945917 | etot = -15.1178116905656 +978000 ekin = 3.13849116757388 | erot = 3.01118356119965 | epot = -21.0732326779663 | etot = -14.9235579491928 +979000 ekin = 3.64170438280054 | erot = 2.4612126795782 | epot = -20.9593695826044 | etot = -14.8564525202257 +980000 ekin = 3.43680535726821 | erot = 3.27333588575053 | epot = -20.9004670674903 | etot = -14.1903258244715 +981000 ekin = 2.95806185202903 | erot = 2.46811293942083 | epot = -20.9868038459701 | etot = -15.5606290545202 +982000 ekin = 2.05823037945997 | erot = 2.23573651589999 | epot = -21.0420814071854 | etot = -16.7481145118254 +983000 ekin = 2.5553610304344 | erot = 1.97272050888114 | epot = -21.0434200461188 | etot = -16.5153385068032 +984000 ekin = 2.32140326985734 | erot = 2.58284655378618 | epot = -21.0826601835729 | etot = -16.1784103599294 +985000 ekin = 2.30327577152247 | erot = 3.01569210622987 | epot = -21.1731422974947 | etot = -15.8541744197424 +986000 ekin = 2.0247579133688 | erot = 2.17885674714069 | epot = -21.2745593334952 | etot = -17.0709446729857 +987000 ekin = 2.38610984160001 | erot = 1.60437579739602 | epot = -21.2569575649582 | etot = -17.2664719259622 +988000 ekin = 2.73926231299059 | erot = 2.71146350841208 | epot = -21.1552791211025 | etot = -15.7045532996999 +989000 ekin = 2.26697151561908 | erot = 2.87750604798637 | epot = -21.0937789068058 | etot = -15.9493013432004 +990000 ekin = 2.20943106152859 | erot = 2.59684886899357 | epot = -21.0203331776818 | etot = -16.2140532471596 +991000 ekin = 2.18249266283082 | erot = 2.54649657411172 | epot = -20.9130337682104 | etot = -16.1840445312679 +992000 ekin = 1.6979885228163 | erot = 2.49592807829765 | epot = -20.97584958751 | etot = -16.781932986396 +993000 ekin = 1.37413745875443 | erot = 1.97736806672932 | epot = -21.0653195519547 | etot = -17.713814026471 +994000 ekin = 1.46489942286098 | erot = 2.9578292103502 | epot = -21.126186746174 | etot = -16.7034581129629 +995000 ekin = 2.313206084368 | erot = 1.68064795849453 | epot = -21.1907262676309 | etot = -17.1968722247684 +996000 ekin = 2.91635623044139 | erot = 2.86817278212845 | epot = -21.1749728841882 | etot = -15.3904438716184 +997000 ekin = 3.14117227050211 | erot = 2.13892951607983 | epot = -21.1714996184258 | etot = -15.8913978318439 +998000 ekin = 2.24297046385175 | erot = 3.02327291553881 | epot = -21.1032039558864 | etot = -15.8369605764958 +999000 ekin = 2.61553981530106 | erot = 1.7387289184571 | epot = -21.0217257279766 | etot = -16.6674569942185 +1000000 ekin = 2.34012577497833 | erot = 2.86436388995813 | epot = -21.0201566044041 | etot = -15.8156669394676 + 1000000 0.10400559 -1.3746133 0.060853481 -1.1675019 0.00013752759 +Loop time of 59.4195 on 4 procs for 1000000 steps with 16 atoms + +Performance: 14540.686 tau/day, 16829.497 timesteps/s +96.3% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 1.0304 | 20.212 | 37.839 | 369.5 | 34.02 +Bond | 0.12844 | 0.57006 | 0.95643 | 49.6 | 0.96 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 4.3935 | 5.5635 | 6.7052 | 44.2 | 9.36 +Output | 2.3e-05 | 3.575e-05 | 4.1e-05 | 0.0 | 0.00 +Modify | 0.3513 | 3.4695 | 6.4366 | 144.3 | 5.84 +Other | | 29.6 | | | 49.82 + +Nlocal: 4 ave 8 max 0 min +Histogram: 1 1 0 0 0 0 0 0 1 1 +Nghost: 11 ave 14 max 8 min +Histogram: 1 1 0 0 0 0 0 0 1 1 +Neighs: 46 ave 89 max 0 min +Histogram: 1 1 0 0 0 0 0 0 0 2 + +Total # of neighbors = 184 +Ave neighs/atom = 11.5 +Ave special neighs/atom = 3.75 +Neighbor list builds = 0 +Dangerous builds = 0 + +#write_restart config.${number}.* +Total wall time: 0:00:59 diff --git a/examples/USER/cgdna/examples/oxDNA2/duplex2/log.27Nov18.duplex2.g++.1 b/examples/USER/cgdna/examples/oxDNA2/duplex2/log.27Nov18.duplex2.g++.1 deleted file mode 100644 index ba36d696fb..0000000000 --- a/examples/USER/cgdna/examples/oxDNA2/duplex2/log.27Nov18.duplex2.g++.1 +++ /dev/null @@ -1,178 +0,0 @@ -LAMMPS (27 Nov 2018) - 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 - -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 oxdna2/fene -bond_coeff * 2.0 0.25 0.7564 - -# oxDNA pair interactions -pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh -pair_coeff * * oxdna2/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 -pair_coeff * * oxdna2/stk seqav 0.1 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 * * oxdna2/hbond seqav 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 oxdna2/hbond seqav 1.0678 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 oxdna2/hbond seqav 1.0678 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 * * oxdna2/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 * * oxdna2/coaxstk 58.5 0.4 0.6 0.22 0.58 2.0 2.891592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 40.0 3.116592653589793 -pair_coeff * * oxdna2/dh 0.1 1.0 0.815 - -# NVE ensemble -#fix 1 all nve/dot -fix 1 all nve/dotc/langevin 0.1 0.1 0.03 457145 angmom 10 -#fix 1 all nve/asphere -#fix 2 all langevin 0.1 0.1 0.03 457145 angmom 10 - -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 = ${etot}" screen yes -fix 5 all print 1000 "$(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_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 10000 -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 2.6274 - ghost atom cutoff = 2.6274 - binsize = 1.3137, bins = 31 31 31 - 6 neighbor lists, perpetual/occasional/extra = 6 0 0 - (1) pair oxdna2/excv, perpetual - attributes: half, newton off - pair build: half/bin/newtoff - stencil: half/bin/3d/newtoff - bin: standard - (2) pair oxdna2/stk, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (3) pair oxdna2/hbond, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (4) pair oxdna2/xstk, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (5) pair oxdna2/coaxstk, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (6) pair oxdna2/dh, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none -Per MPI rank memory allocation (min/avg/max) = 3.025 | 3.025 | 3.025 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 0 -1.5358787 0.0096742456 -1.5262045 -7.9568629e-05 -1000 ekin = 1.54282272464468 | erot = 1.71757897250772 | epot = -24.4403527731341 | etot = -21.1799510759817 -2000 ekin = 1.86109566690716 | erot = 1.93804145796026 | epot = -24.3759816748265 | etot = -20.5768445499591 -3000 ekin = 2.68769182431188 | erot = 2.14559269500086 | epot = -24.2916556822451 | etot = -19.4583711629324 -4000 ekin = 2.04710303757243 | erot = 1.48774072590987 | epot = -24.190371461807 | etot = -20.6555276983247 -5000 ekin = 1.77654023802719 | erot = 2.534186505221 | epot = -24.1246365663843 | etot = -19.8139098231361 -6000 ekin = 3.12253137872527 | erot = 2.04028266818831 | epot = -24.0491248750916 | etot = -18.886310828178 -7000 ekin = 3.22418765752177 | erot = 2.72037570174023 | epot = -23.9458569915548 | etot = -18.0012936322928 -8000 ekin = 2.83204202112963 | erot = 2.67060276413777 | epot = -23.9211291529766 | etot = -18.4184843677092 -9000 ekin = 2.69585642754481 | erot = 2.59559820250212 | epot = -23.8340823338302 | etot = -18.5426277037833 -10000 ekin = 2.66058119525512 | erot = 1.95965933336077 | epot = -23.7132443170725 | etot = -19.0930037884566 - 10000 0.11824805 -1.4953627 0.013284973 -1.3157914 -0.00012999454 -Loop time of 0.32781 on 1 procs for 10000 steps with 16 atoms - -Performance: 26356.746 tau/day, 30505.493 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 | 0.24211 | 0.24211 | 0.24211 | 0.0 | 73.86 -Bond | 0.0075173 | 0.0075173 | 0.0075173 | 0.0 | 2.29 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.0014515 | 0.0014515 | 0.0014515 | 0.0 | 0.44 -Output | 5.4836e-06 | 5.4836e-06 | 5.4836e-06 | 0.0 | 0.00 -Modify | 0.073331 | 0.073331 | 0.073331 | 0.0 | 22.37 -Other | | 0.003398 | | | 1.04 - -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: 116 ave 116 max 116 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 116 -Ave neighs/atom = 7.25 -Ave special neighs/atom = 3.75 -Neighbor list builds = 0 -Dangerous builds = 0 - -#write_restart config.${number}.* -Total wall time: 0:00:00 diff --git a/examples/USER/cgdna/examples/oxDNA2/duplex2/log.27Nov18.duplex2.g++.4 b/examples/USER/cgdna/examples/oxDNA2/duplex2/log.27Nov18.duplex2.g++.4 deleted file mode 100644 index 3237d4849e..0000000000 --- a/examples/USER/cgdna/examples/oxDNA2/duplex2/log.27Nov18.duplex2.g++.4 +++ /dev/null @@ -1,178 +0,0 @@ -LAMMPS (27 Nov 2018) - 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 - -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 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 oxdna2/fene -bond_coeff * 2.0 0.25 0.7564 - -# oxDNA pair interactions -pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh -pair_coeff * * oxdna2/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 -pair_coeff * * oxdna2/stk seqav 0.1 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 * * oxdna2/hbond seqav 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 oxdna2/hbond seqav 1.0678 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 oxdna2/hbond seqav 1.0678 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 * * oxdna2/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 * * oxdna2/coaxstk 58.5 0.4 0.6 0.22 0.58 2.0 2.891592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 40.0 3.116592653589793 -pair_coeff * * oxdna2/dh 0.1 1.0 0.815 - -# NVE ensemble -#fix 1 all nve/dot -fix 1 all nve/dotc/langevin 0.1 0.1 0.03 457145 angmom 10 -#fix 1 all nve/asphere -#fix 2 all langevin 0.1 0.1 0.03 457145 angmom 10 - -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 = ${etot}" screen yes -fix 5 all print 1000 "$(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_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 10000 -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 2.6274 - ghost atom cutoff = 2.6274 - binsize = 1.3137, bins = 31 31 31 - 6 neighbor lists, perpetual/occasional/extra = 6 0 0 - (1) pair oxdna2/excv, perpetual - attributes: half, newton off - pair build: half/bin/newtoff - stencil: half/bin/3d/newtoff - bin: standard - (2) pair oxdna2/stk, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (3) pair oxdna2/hbond, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (4) pair oxdna2/xstk, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (5) pair oxdna2/coaxstk, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (6) pair oxdna2/dh, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none -Per MPI rank memory allocation (min/avg/max) = 7.777 | 7.959 | 8.142 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 0 -1.5358787 0.0096742456 -1.5262045 -7.9568629e-05 -1000 ekin = 1.34554291364716 | erot = 2.30525041754444 | epot = -24.3924150888896 | etot = -20.741621757698 -2000 ekin = 2.15972469811184 | erot = 2.1628675965276 | epot = -24.3548203354875 | etot = -20.0322280408481 -3000 ekin = 3.26433550542939 | erot = 2.76107866472085 | epot = -24.2947953202752 | etot = -18.269381150125 -4000 ekin = 1.9203212531997 | erot = 2.13339438425299 | epot = -24.234098584123 | etot = -20.1803829466703 -5000 ekin = 1.35481075814721 | erot = 2.00854026688447 | epot = -24.1768963201279 | etot = -20.8135452950963 -6000 ekin = 2.18974627635306 | erot = 1.73271671162435 | epot = -24.1096616118305 | etot = -20.1871986238531 -7000 ekin = 2.65472853187395 | erot = 1.73258720631296 | epot = -24.0561118130561 | etot = -19.6687960748691 -8000 ekin = 2.51192327964357 | erot = 2.34132844779952 | epot = -23.9708695663488 | etot = -19.1176178389058 -9000 ekin = 2.24554900802464 | erot = 2.0522939078286 | epot = -23.874757758319 | etot = -19.5769148424658 -10000 ekin = 2.36227360512089 | erot = 1.80185994066737 | epot = -23.7793375260418 | etot = -19.6152039802535 - 10000 0.10498994 -1.5020657 0.015857071 -1.3385665 -8.8930899e-05 -Loop time of 0.291642 on 4 procs for 10000 steps with 16 atoms - -Performance: 29625.313 tau/day, 34288.557 timesteps/s -96.6% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.0035026 | 0.1107 | 0.20674 | 28.3 | 37.96 -Bond | 0.00062203 | 0.0029532 | 0.0049176 | 3.6 | 1.01 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.016712 | 0.018041 | 0.01914 | 0.7 | 6.19 -Output | 5.0306e-05 | 5.424e-05 | 5.579e-05 | 0.0 | 0.02 -Modify | 0.0013862 | 0.020914 | 0.039594 | 11.7 | 7.17 -Other | | 0.139 | | | 47.65 - -Nlocal: 4 ave 8 max 0 min -Histogram: 1 1 0 0 0 0 0 0 1 1 -Nghost: 11 ave 14 max 8 min -Histogram: 1 1 0 0 0 0 0 0 1 1 -Neighs: 46 ave 89 max 0 min -Histogram: 1 1 0 0 0 0 0 0 0 2 - -Total # of neighbors = 184 -Ave neighs/atom = 11.5 -Ave special neighs/atom = 3.75 -Neighbor list builds = 0 -Dangerous builds = 0 - -#write_restart config.${number}.* -Total wall time: 0:00:00 diff --git a/examples/USER/cgdna/examples/oxDNA2/duplex3/data.duplex3 b/examples/USER/cgdna/examples/oxDNA2/duplex3/data.duplex3 new file mode 100644 index 0000000000..bbd584163b --- /dev/null +++ b/examples/USER/cgdna/examples/oxDNA2/duplex3/data.duplex3 @@ -0,0 +1,73 @@ +# 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 + +Masses + +1 1.0 +2 1.0 +3 1.0 +4 1.0 + +# Atom-ID, type, position, molecule-ID, ellipsoid flag, density +Atoms + +1 1 -6.000000000000001e-01 0.000000000000000e+00 0.000000000000000e+00 1 1 1 +2 2 -4.860249842674776e-01 -3.518234140414736e-01 3.897628551303122e-01 1 1 1 +3 3 -1.874009511073395e-01 -5.699832309147915e-01 7.795257102606244e-01 1 1 1 +4 4 1.824198365552941e-01 -5.715968887521518e-01 1.169288565390937e+00 1 1 1 +5 1 4.829362784135484e-01 -3.560513319622209e-01 1.559051420521249e+00 1 1 1 +6 4 -4.829362784135484e-01 3.560513319622209e-01 1.559051420521249e+00 2 1 1 +7 1 -1.824198365552941e-01 5.715968887521516e-01 1.169288565390937e+00 2 1 1 +8 2 1.874009511073395e-01 5.699832309147913e-01 7.795257102606243e-01 2 1 1 +9 3 4.860249842674775e-01 3.518234140414733e-01 3.897628551303121e-01 2 1 1 +10 4 5.999999999999996e-01 -1.332267629550188e-16 -1.110223024625157e-16 2 1 1 + +# Atom-ID, translational velocity, angular momentum +Velocities + +1 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 +2 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 +3 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 +4 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 +5 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 +6 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 +7 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 +8 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 +9 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 +10 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 + +# Atom-ID, shape, quaternion +Ellipsoids + +1 3.1622776601683795+00 3.1622776601683795+00 3.1622776601683795+00 1.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 +2 3.1622776601683795+00 3.1622776601683795+00 3.1622776601683795+00 9.513258223252946e-01 0.000000000000000e+00 0.000000000000000e+00 3.081869234362515e-01 +3 3.1622776601683795+00 3.1622776601683795+00 3.1622776601683795+00 8.100416404457962e-01 0.000000000000000e+00 0.000000000000000e+00 5.863723567357894e-01 +4 3.1622776601683795+00 3.1622776601683795+00 3.1622776601683795+00 5.899012371043606e-01 0.000000000000000e+00 0.000000000000000e+00 8.074754054847398e-01 +5 3.1622776601683795+00 3.1622776601683795+00 3.1622776601683795+00 3.123349185122326e-01 0.000000000000000e+00 0.000000000000000e+00 9.499720515246527e-01 +6 3.1622776601683795+00 3.1622776601683795+00 3.1622776601683795+00 0.000000000000000e+00 9.499720515246527e-01 -3.123349185122326e-01 -0.000000000000000e+00 +7 3.1622776601683795+00 3.1622776601683795+00 3.1622776601683795+00 0.000000000000000e+00 8.074754054847401e-01 -5.899012371043604e-01 0.000000000000000e+00 +8 3.1622776601683795+00 3.1622776601683795+00 3.1622776601683795+00 0.000000000000000e+00 5.863723567357896e-01 -8.100416404457959e-01 0.000000000000000e+00 +9 3.1622776601683795+00 3.1622776601683795+00 3.1622776601683795+00 -0.000000000000000e+00 -3.081869234362514e-01 9.513258223252947e-01 0.000000000000000e+00 +10 3.1622776601683795+00 3.1622776601683795+00 3.1622776601683795+00 -0.000000000000000e+00 1.110223024625157e-16 1.000000000000000e+00 -0.000000000000000e+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/oxDNA2/duplex3/in.duplex3 b/examples/USER/cgdna/examples/oxDNA2/duplex3/in.duplex3 new file mode 100644 index 0000000000..51d6334f55 --- /dev/null +++ b/examples/USER/cgdna/examples/oxDNA2/duplex3/in.duplex3 @@ -0,0 +1,79 @@ +variable number equal 1 +variable ofreq equal 1000 +variable efreq equal 1000 +variable T equal 0.1 + +units lj + +dimension 3 + +newton off + +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.duplex3 + +set atom * mass 1.0 + +group all type 1 4 + +# oxDNA bond interactions - FENE backbone +bond_style oxdna2/fene +bond_coeff * 2.0 0.25 0.7564 + +# oxDNA pair interactions +pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh +pair_coeff * * oxdna2/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 +pair_coeff * * oxdna2/stk seqdep ${T} 1.3523 2.6717 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 * * oxdna2/hbond seqdep 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 oxdna2/hbond seqdep 1.0678 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 oxdna2/hbond seqdep 1.0678 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 * * oxdna2/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 * * oxdna2/coaxstk 58.5 0.4 0.6 0.22 0.58 2.0 2.891592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 40.0 3.116592653589793 +pair_coeff * * oxdna2/dh ${T} 1.0 0.815 + +# NVE ensemble +fix 1 all nve/dot +#fix 1 all nve/dotc/langevin ${T} ${T} 0.03 457145 angmom 10 +#fix 1 all nve/asphere +#fix 2 all langevin ${T} ${T} 0.03 457145 angmom 10 + +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/oxDNA2/duplex3/log.18Jun19.duplex3.g++.1 b/examples/USER/cgdna/examples/oxDNA2/duplex3/log.18Jun19.duplex3.g++.1 new file mode 100644 index 0000000000..6b8b7161d5 --- /dev/null +++ b/examples/USER/cgdna/examples/oxDNA2/duplex3/log.18Jun19.duplex3.g++.1 @@ -0,0 +1,1172 @@ +LAMMPS (18 Jun 2019) +variable number equal 1 +variable ofreq equal 1000 +variable efreq equal 1000 +variable T equal 0.1 + +units lj + +dimension 3 + +newton off + +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.duplex3 + 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 + special bonds CPU = 0.000113 secs + read_data CPU = 0.00275 secs + +set atom * mass 1.0 + 10 settings made for mass + +group all type 1 4 +10 atoms in group all + +# oxDNA bond interactions - FENE backbone +bond_style oxdna2/fene +bond_coeff * 2.0 0.25 0.7564 + +# oxDNA pair interactions +pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh +pair_coeff * * oxdna2/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 +pair_coeff * * oxdna2/stk seqdep ${T} 1.3523 2.6717 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 * * oxdna2/stk seqdep 0.1 1.3523 2.6717 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 * * oxdna2/hbond seqdep 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 oxdna2/hbond seqdep 1.0678 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 oxdna2/hbond seqdep 1.0678 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 * * oxdna2/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 * * oxdna2/coaxstk 58.5 0.4 0.6 0.22 0.58 2.0 2.891592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 40.0 3.116592653589793 +pair_coeff * * oxdna2/dh ${T} 1.0 0.815 +pair_coeff * * oxdna2/dh 0.1 1.0 0.815 + +# NVE ensemble +fix 1 all nve/dot +#fix 1 all nve/dotc/langevin ${T} ${T} 0.03 457145 angmom 10 +#fix 1 all nve/asphere +#fix 2 all langevin ${T} ${T} 0.03 457145 angmom 10 + +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 = ${etot}" screen yes +fix 5 all print 1000 "$(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_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 = 2.6274 + ghost atom cutoff = 2.6274 + binsize = 1.3137, bins = 31 31 31 + 6 neighbor lists, perpetual/occasional/extra = 6 0 0 + (1) pair oxdna2/excv, perpetual + attributes: half, newton off + pair build: half/bin/newtoff + stencil: half/bin/3d/newtoff + bin: standard + (2) pair oxdna2/stk, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (3) pair oxdna2/hbond, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (4) pair oxdna2/xstk, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (5) pair oxdna2/coaxstk, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (6) pair oxdna2/dh, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 3.023 | 3.023 | 3.023 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0 -1.4720158 0.009525411 -1.4624904 3.1370518e-06 +1000 ekin = 0.00366431201929618 | erot = 0.00193726360267488 | epot = -14.630505317301 | etot = -14.624903741679 +2000 ekin = 0.0144775076075466 | erot = 0.00770914672938582 | epot = -14.6470903960565 | etot = -14.6249037417196 +3000 ekin = 0.0319122186081549 | erot = 0.0171972328649101 | epot = -14.6740131932573 | etot = -14.6249037417842 +4000 ekin = 0.0551283043509704 | erot = 0.0302085305548002 | epot = -14.7102405767754 | etot = -14.6249037418696 +5000 ekin = 0.0830285165715823 | erot = 0.0464820547541705 | epot = -14.7544143132963 | etot = -14.6249037419705 +6000 ekin = 0.114331121546757 | erot = 0.0656980211282096 | epot = -14.8049328847556 | etot = -14.6249037420806 +7000 ekin = 0.147653866561892 | erot = 0.0874894888755386 | epot = -14.860047097631 | etot = -14.6249037421936 +8000 ekin = 0.181602099560207 | erot = 0.111456095727703 | epot = -14.9179619375911 | etot = -14.6249037423032 +9000 ekin = 0.214852894725919 | erot = 0.137179311245174 | epot = -14.9769359483746 | etot = -14.6249037424035 +10000 ekin = 0.246227151956033 | erot = 0.164238435218395 | epot = -15.0353693296648 | etot = -14.6249037424904 +11000 ekin = 0.274743080419051 | erot = 0.192226420003239 | epot = -15.0918732429829 | etot = -14.6249037425607 +12000 ekin = 0.2996471417657 | erot = 0.220764512146651 | epot = -15.1453153965252 | etot = -14.6249037426128 +13000 ekin = 0.320421918860966 | erot = 0.249514690530541 | epot = -15.1948403520385 | etot = -14.624903742647 +14000 ekin = 0.33677373488436 | erot = 0.27818893373049 | epot = -15.2398664112793 | etot = -14.6249037426645 +15000 ekin = 0.348605413762901 | erot = 0.306554508009418 | epot = -15.2800636644399 | etot = -14.6249037426675 +16000 ekin = 0.355980829097854 | erot = 0.334434770083744 | epot = -15.3153193418402 | etot = -14.6249037426586 +17000 ekin = 0.35908770105941 | erot = 0.361705441666512 | epot = -15.3456968853664 | etot = -14.6249037426405 +18000 ekin = 0.358203710992239 | erot = 0.388286889516313 | epot = -15.3713943431242 | etot = -14.6249037426156 +19000 ekin = 0.353668912555234 | erot = 0.414133518537107 | epot = -15.3927061736788 | etot = -14.6249037425864 +20000 ekin = 0.345865220775291 | erot = 0.439221805285432 | epot = -15.4099907686153 | etot = -14.6249037425546 +21000 ekin = 0.335201981146472 | erot = 0.463538642606515 | epot = -15.4236443662748 | etot = -14.6249037425218 +22000 ekin = 0.322105588834903 | erot = 0.487071492273063 | epot = -15.4340808235971 | etot = -14.6249037424892 +23000 ekin = 0.307010918596165 | erot = 0.509801406229371 | epot = -15.4417160672832 | etot = -14.6249037424577 +24000 ekin = 0.290352786033169 | erot = 0.531699400501692 | epot = -15.446955928963 | etot = -14.6249037424281 +25000 ekin = 0.272556500902037 | erot = 0.552726088759198 | epot = -15.4501863320622 | etot = -14.624903742401 +26000 ekin = 0.254027484079049 | erot = 0.572834017299018 | epot = -15.4517652437547 | etot = -14.6249037423766 +27000 ekin = 0.23514066521633 | erot = 0.591971851501221 | epot = -15.4520162590729 | etot = -14.6249037423553 +28000 ekin = 0.216230835846198 | erot = 0.610089455964333 | epot = -15.4512240341478 | etot = -14.6249037423373 +29000 ekin = 0.197585285158555 | erot = 0.627142960082633 | epot = -15.4496319875635 | etot = -14.6249037423223 +30000 ekin = 0.179439940173318 | erot = 0.643099062793407 | epot = -15.4474427452769 | etot = -14.6249037423102 +31000 ekin = 0.161979935826124 | erot = 0.657938056392308 | epot = -15.4448217345186 | etot = -14.6249037423001 +32000 ekin = 0.145345108983022 | erot = 0.671655297433962 | epot = -15.4419041487086 | etot = -14.6249037422916 +33000 ekin = 0.12964040034519 | erot = 0.684261083518556 | epot = -15.4388052261475 | etot = -14.6249037422838 +34000 ekin = 0.114950474500008 | erot = 0.695779112936504 | epot = -15.4356333297121 | etot = -14.6249037422756 +35000 ekin = 0.10135710346033 | erot = 0.706243888527894 | epot = -15.4325047342544 | etot = -14.6249037422662 +36000 ekin = 0.088957633457107 | erot = 0.715697403164625 | epot = -15.4295587788764 | etot = -14.6249037422546 +37000 ekin = 0.0778817390290652 | erot = 0.72418563863568 | epot = -15.4269711199052 | etot = -14.6249037422404 +38000 ekin = 0.068303709154812 | erot = 0.731755309647473 | epot = -15.4249627610255 | etot = -14.6249037422232 +39000 ekin = 0.0604476327394706 | erot = 0.738451228922909 | epot = -15.4238026038659 | etot = -14.6249037422035 +40000 ekin = 0.0545835914676979 | erot = 0.7443145576821 | epot = -15.4238018913318 | etot = -14.624903742182 +41000 ekin = 0.0510142787133839 | erot = 0.749382063190735 | epot = -15.4253000840641 | etot = -14.6249037421599 +42000 ekin = 0.0500531571157636 | erot = 0.753686350478931 | epot = -15.428643249734 | etot = -14.6249037421393 +43000 ekin = 0.0519969858278391 | erot = 0.757256889238991 | epot = -15.4341576171885 | etot = -14.6249037421217 +44000 ekin = 0.0570968352184469 | erot = 0.760121540481399 | epot = -15.4421221178085 | etot = -14.6249037421087 +45000 ekin = 0.065532155346979 | erot = 0.762308219230476 | epot = -15.4527441166789 | etot = -14.6249037421014 +46000 ekin = 0.077391880036746 | erot = 0.763846321567568 | epot = -15.4661419437049 | etot = -14.6249037421006 +47000 ekin = 0.0926650518887463 | erot = 0.764767599959976 | epot = -15.4823363939546 | etot = -14.6249037421059 +48000 ekin = 0.111241466891021 | erot = 0.76510628368957 | epot = -15.5012514926977 | etot = -14.6249037421171 +49000 ekin = 0.132920935183101 | erot = 0.764898395951945 | epot = -15.5227230732685 | etot = -14.6249037421334 +50000 ekin = 0.157428432862297 | erot = 0.764180392178817 | epot = -15.5465125671951 | etot = -14.624903742154 +51000 ekin = 0.184431879186394 | erot = 0.762987403181186 | epot = -15.5723230245453 | etot = -14.6249037421777 +52000 ekin = 0.213559336999611 | erot = 0.761351471408957 | epot = -15.5998145506125 | etot = -14.6249037422039 +53000 ekin = 0.244412677541745 | erot = 0.759300175100897 | epot = -15.6286165948748 | etot = -14.6249037422322 +54000 ekin = 0.276574826726797 | erot = 0.756855909736049 | epot = -15.6583344787255 | etot = -14.6249037422626 +55000 ekin = 0.30960770869724 | erot = 0.754035838659133 | epot = -15.6885472896526 | etot = -14.6249037422962 +56000 ekin = 0.343038597242155 | erot = 0.750852192167397 | epot = -15.7187945317444 | etot = -14.6249037423348 +57000 ekin = 0.376334705011604 | erot = 0.747312289063754 | epot = -15.7485507364561 | etot = -14.6249037423808 +58000 ekin = 0.408870193943412 | erot = 0.743417624903535 | epot = -15.7771915612832 | etot = -14.6249037424363 +59000 ekin = 0.439895666476021 | erot = 0.739161690570186 | epot = -15.803961099549 | etot = -14.6249037425028 +60000 ekin = 0.468524372325726 | erot = 0.734526514748657 | epot = -15.8279546296536 | etot = -14.6249037425792 +61000 ekin = 0.493750804630799 | erot = 0.729479048550173 | epot = -15.8481335958428 | etot = -14.6249037426618 +62000 ekin = 0.514511417905549 | erot = 0.723968952963015 | epot = -15.8633841136119 | etot = -14.6249037427433 +63000 ekin = 0.529785687820656 | erot = 0.717929490923262 | epot = -15.8726189215586 | etot = -14.6249037428146 +64000 ekin = 0.538722043349821 | erot = 0.711282639870032 | epot = -15.874908426086 | etot = -14.6249037428661 +65000 ekin = 0.540763046401741 | erot = 0.703948378732647 | epot = -15.8696151680245 | etot = -14.6249037428901 +66000 ekin = 0.535742115226795 | erot = 0.69585678068686 | epot = -15.856502638796 | etot = -14.6249037428824 +67000 ekin = 0.523930969354056 | erot = 0.686960578434575 | epot = -15.8357952906315 | etot = -14.6249037428429 +68000 ekin = 0.506029704478054 | erot = 0.677245632040232 | epot = -15.8081790792936 | etot = -14.6249037427753 +69000 ekin = 0.483104826199992 | erot = 0.666737270644537 | epot = -15.774745839531 | etot = -14.6249037426865 +70000 ekin = 0.456490218293252 | erot = 0.655501536743317 | epot = -15.7368954976212 | etot = -14.6249037425847 +71000 ekin = 0.427669918862549 | erot = 0.643641521526345 | epot = -15.6962151828672 | etot = -14.6249037424783 +72000 ekin = 0.398160338931557 | erot = 0.631289876691081 | epot = -15.654353957998 | etot = -14.6249037423754 +73000 ekin = 0.369405258276815 | erot = 0.618599034382849 | epot = -15.6129080349415 | etot = -14.6249037422819 +74000 ekin = 0.342691749042209 | erot = 0.605730669564501 | epot = -15.5733261608092 | etot = -14.6249037422025 +75000 ekin = 0.31909052680686 | erot = 0.59284563490598 | epot = -15.5368399038529 | etot = -14.62490374214 +76000 ekin = 0.299420611427412 | erot = 0.580095163563671 | epot = -15.5044195170868 | etot = -14.6249037420957 +77000 ekin = 0.284235504574989 | erot = 0.567613716752661 | epot = -15.4767529633973 | etot = -14.6249037420697 +78000 ekin = 0.273826140866561 | erot = 0.555513536864305 | epot = -15.454243419792 | etot = -14.6249037420611 +79000 ekin = 0.268234635497613 | erot = 0.54388078034572 | epot = -15.4370191579124 | etot = -14.624903742069 +80000 ekin = 0.267272602906451 | erot = 0.532773036269929 | epot = -15.4249493812687 | etot = -14.6249037420923 +81000 ekin = 0.270538934182559 | erot = 0.522218059775773 | epot = -15.4176607360884 | etot = -14.6249037421301 +82000 ekin = 0.277434574359295 | erot = 0.512213638248342 | epot = -15.4145519547894 | etot = -14.6249037421818 +83000 ekin = 0.287175732620333 | erot = 0.50272864056942 | epot = -15.414808115436 | etot = -14.6249037422462 +84000 ekin = 0.298811175848678 | erot = 0.493705451301681 | epot = -15.4174203694717 | etot = -14.6249037423214 +85000 ekin = 0.311252369949697 | erot = 0.485064122067565 | epot = -15.4212202344211 | etot = -14.6249037424038 +86000 ekin = 0.323325626375984 | erot = 0.476708618161036 | epot = -15.424937987025 | etot = -14.624903742488 +87000 ekin = 0.333851795518747 | erot = 0.468535420697862 | epot = -15.4272909587828 | etot = -14.6249037425662 +88000 ekin = 0.341751109758396 | erot = 0.460444399763919 | epot = -15.427099252152 | etot = -14.6249037426296 +89000 ekin = 0.346159825920001 | erot = 0.452351304178873 | epot = -15.4234148727693 | etot = -14.6249037426704 +90000 ekin = 0.346534667470265 | erot = 0.444200535918399 | epot = -15.4156389460718 | etot = -14.6249037426831 +91000 ekin = 0.342715665475867 | erot = 0.435976333753397 | epot = -15.4035957418967 | etot = -14.6249037426674 +92000 ekin = 0.3349227158513 | erot = 0.427710377227648 | epot = -15.3875368357071 | etot = -14.6249037426282 +93000 ekin = 0.323677844433752 | erot = 0.419484336039963 | epot = -15.3680659230484 | etot = -14.6249037425747 +94000 ekin = 0.30966978292125 | erot = 0.411426964072553 | epot = -15.3460004895119 | etot = -14.6249037425181 +95000 ekin = 0.293600014861622 | erot = 0.403706586473099 | epot = -15.3222103438021 | etot = -14.6249037424674 +96000 ekin = 0.276058284884091 | erot = 0.396520701306161 | epot = -15.2974827286175 | etot = -14.6249037424272 +97000 ekin = 0.25746445629565 | erot = 0.390084510982946 | epot = -15.2724527096753 | etot = -14.6249037423967 +98000 ekin = 0.238086767082953 | erot = 0.384619533405539 | epot = -15.2476100428595 | etot = -14.624903742371 +99000 ekin = 0.218116994125883 | erot = 0.380342481668092 | epot = -15.2233632181382 | etot = -14.6249037423442 +100000 ekin = 0.197764845956536 | erot = 0.377453964065333 | epot = -15.2001225523339 | etot = -14.624903742312 +101000 ekin = 0.177333852671335 | erot = 0.376126621697227 | epot = -15.1783642166414 | etot = -14.6249037422728 +102000 ekin = 0.157255732179445 | erot = 0.376493003927733 | epot = -15.1586524783356 | etot = -14.6249037422284 +103000 ekin = 0.138079925448889 | erot = 0.378634329970018 | epot = -15.1416179976015 | etot = -14.6249037421826 +104000 ekin = 0.120430234291316 | erot = 0.382571791335251 | epot = -15.1279057677665 | etot = -14.6249037421399 +105000 ekin = 0.10494672239352 | erot = 0.388261944551333 | epot = -15.118112409049 | etot = -14.6249037421041 +106000 ekin = 0.0922291289493497 | erot = 0.395597086392468 | epot = -15.11272995742 | etot = -14.6249037420782 +107000 ekin = 0.0827918191991084 | erot = 0.404410579138465 | epot = -15.112106140401 | etot = -14.6249037420634 +108000 ekin = 0.0770336430609741 | erot = 0.414486225075992 | epot = -15.116423610197 | etot = -14.62490374206 +109000 ekin = 0.075221312117861 | erot = 0.425570202879186 | epot = -15.1256952570646 | etot = -14.6249037420675 +110000 ekin = 0.0774826364247882 | erot = 0.437383858086522 | epot = -15.1397702365965 | etot = -14.6249037420852 +111000 ekin = 0.0838057148048547 | erot = 0.449635759436015 | epot = -15.1583452163526 | etot = -14.6249037421117 +112000 ekin = 0.0940411317710077 | erot = 0.462031808376879 | epot = -15.1809766822946 | etot = -14.6249037421467 +113000 ekin = 0.107905661684195 | erot = 0.474282718869093 | epot = -15.2070921227426 | etot = -14.6249037421893 +114000 ekin = 0.124987416380568 | erot = 0.486108767327343 | epot = -15.2359999259468 | etot = -14.6249037422389 +115000 ekin = 0.14475347442169 | erot = 0.497242253023055 | epot = -15.2668994697394 | etot = -14.6249037422947 +116000 ekin = 0.166561593123301 | erot = 0.507428522971045 | epot = -15.2988938584499 | etot = -14.6249037423555 +117000 ekin = 0.189677527330859 | erot = 0.516426638198687 | epot = -15.3310079079495 | etot = -14.6249037424199 +118000 ekin = 0.213298790897302 | erot = 0.524010758771369 | epot = -15.3622132921543 | etot = -14.6249037424857 +119000 ekin = 0.23658457696156 | erot = 0.529973112381439 | epot = -15.3914614318934 | etot = -14.6249037425504 +120000 ekin = 0.25869030185824 | erot = 0.534129034925715 | epot = -15.4177230793952 | etot = -14.6249037426113 +121000 ekin = 0.278804196532859 | erot = 0.536324108799716 | epot = -15.4400320479982 | etot = -14.6249037426656 +122000 ekin = 0.296182819519396 | erot = 0.536442962870823 | epot = -15.4575295251008 | etot = -14.6249037427106 +123000 ekin = 0.310182446405815 | erot = 0.534418915104236 | epot = -15.4695051042542 | etot = -14.6249037427442 +124000 ekin = 0.320283972930007 | erot = 0.530243389137678 | epot = -15.4754311048322 | etot = -14.6249037427645 +125000 ekin = 0.326110081462184 | erot = 0.523973945236141 | epot = -15.474987769469 | etot = -14.6249037427707 +126000 ekin = 0.327434709614433 | erot = 0.515739832556637 | epot = -15.4680782849335 | etot = -14.6249037427625 +127000 ekin = 0.324186046690112 | erot = 0.505744172152634 | epot = -15.4548339615826 | etot = -14.6249037427399 +128000 ekin = 0.316445106703942 | erot = 0.49426218578474 | epot = -15.4356110351922 | etot = -14.6249037427035 +129000 ekin = 0.304442167762443 | erot = 0.481635256753056 | epot = -15.4109811671698 | etot = -14.6249037426543 +130000 ekin = 0.288552887156219 | erot = 0.468261006625427 | epot = -15.381717636375 | etot = -14.6249037425933 +131000 ekin = 0.269294696165104 | erot = 0.454579955598623 | epot = -15.3487783942857 | etot = -14.624903742522 +132000 ekin = 0.247322351785515 | erot = 0.44105966132284 | epot = -15.3132857555502 | etot = -14.6249037424419 +133000 ekin = 0.223419723871429 | erot = 0.428177456066543 | epot = -15.276500922293 | etot = -14.6249037423551 +134000 ekin = 0.198483666316777 | erot = 0.416402982921072 | epot = -15.2397903915022 | etot = -14.6249037422644 +135000 ekin = 0.173495806295108 | erot = 0.40618164100245 | epot = -15.2045811894712 | etot = -14.6249037421736 +136000 ekin = 0.149479658252647 | erot = 0.397919790440824 | epot = -15.1723031907806 | etot = -14.6249037420871 +137000 ekin = 0.127443476996608 | erot = 0.391972186713592 | epot = -15.1443194057199 | etot = -14.6249037420097 +138000 ekin = 0.10831297052536 | erot = 0.388631700836367 | epot = -15.1218484133082 | etot = -14.6249037419464 +139000 ekin = 0.0928612988418002 | erot = 0.388121053034821 | epot = -15.1058860937783 | etot = -14.6249037419017 +140000 ekin = 0.0816456573910084 | erot = 0.390586148388801 | epot = -15.0971355476587 | etot = -14.6249037418789 +141000 ekin = 0.0749596349872437 | erot = 0.396090706683564 | epot = -15.0959540835505 | etot = -14.6249037418797 +142000 ekin = 0.0728085537690405 | erot = 0.404612196534891 | epot = -15.1023244922084 | etot = -14.6249037419044 +143000 ekin = 0.0749117535383842 | erot = 0.416039504837645 | epot = -15.1158550003269 | etot = -14.6249037419509 +144000 ekin = 0.0807320498020964 | erot = 0.43017313668478 | epot = -15.1358089285024 | etot = -14.6249037420156 +145000 ekin = 0.08952902558338 | erot = 0.446728893938156 | epot = -15.1611616616151 | etot = -14.6249037420935 +146000 ekin = 0.100429851263191 | erot = 0.465345829669622 | epot = -15.1906794231115 | etot = -14.6249037421787 +147000 ekin = 0.112509264558581 | erot = 0.485598823528122 | epot = -15.2230118303515 | etot = -14.6249037422648 +148000 ekin = 0.124869425792591 | erot = 0.507015469189552 | epot = -15.2567886373282 | etot = -14.6249037423461 +149000 ekin = 0.136710750658436 | erot = 0.529096273051187 | epot = -15.290710766127 | etot = -14.6249037424174 +150000 ekin = 0.147386480806171 | erot = 0.551336607352345 | epot = -15.323626830634 | etot = -14.6249037424755 +151000 ekin = 0.156436378416032 | erot = 0.573248570645276 | epot = -15.3545886915794 | etot = -14.6249037425181 +152000 ekin = 0.163597998371653 | erot = 0.594380933602923 | epot = -15.3828826745196 | etot = -14.624903742545 +153000 ekin = 0.168796920199611 | erot = 0.614335653334474 | epot = -15.4080363160912 | etot = -14.6249037425571 +154000 ekin = 0.172119667637745 | erot = 0.63277992909172 | epot = -15.4298033392862 | etot = -14.6249037425567 +155000 ekin = 0.173774602206285 | erot = 0.649453329865168 | epot = -15.448131674618 | etot = -14.6249037425466 +156000 ekin = 0.174046854480021 | erot = 0.664170048550552 | epot = -15.4631206455605 | etot = -14.62490374253 +157000 ekin = 0.173253451016122 | erot = 0.676816762702534 | epot = -15.4749739562284 | etot = -14.6249037425097 +158000 ekin = 0.171704281293749 | erot = 0.687346881268012 | epot = -15.48395490505 | etot = -14.6249037424883 +159000 ekin = 0.169673443699862 | erot = 0.695772131173121 | epot = -15.4903493173403 | etot = -14.6249037424673 +160000 ekin = 0.167383826014546 | erot = 0.702152502586509 | epot = -15.4944400710487 | etot = -14.6249037424476 +161000 ekin = 0.165005624031702 | erot = 0.706585545944493 | epot = -15.4964949124054 | etot = -14.6249037424292 +162000 ekin = 0.162667154471752 | erot = 0.709195914790859 | epot = -15.4967668116741 | etot = -14.6249037424115 +163000 ekin = 0.160474189581485 | erot = 0.710125892129829 | epot = -15.4955038241048 | etot = -14.6249037423935 +164000 ekin = 0.158532578972596 | erot = 0.709527441008927 | epot = -15.4929637623557 | etot = -14.6249037423742 +165000 ekin = 0.156968465370669 | erot = 0.707556101121189 | epot = -15.4894283088449 | etot = -14.624903742353 +166000 ekin = 0.155941053191124 | erot = 0.704366832058078 | epot = -15.4852116275794 | etot = -14.6249037423302 +167000 ekin = 0.155644496809548 | erot = 0.700111698658369 | epot = -15.4806599377741 | etot = -14.6249037423062 +168000 ekin = 0.156297672988182 | erot = 0.694939119112873 | epot = -15.4761405343834 | etot = -14.6249037422823 +169000 ekin = 0.158122923325456 | erot = 0.688994262094025 | epot = -15.4720209276801 | etot = -14.6249037422606 +170000 ekin = 0.161316852937676 | erot = 0.682420091513849 | epot = -15.4686406866943 | etot = -14.6249037422428 +171000 ekin = 0.166017619146822 | erot = 0.675358520304806 | epot = -15.4662798816825 | etot = -14.6249037422309 +172000 ekin = 0.172273671159511 | erot = 0.667951149520835 | epot = -15.4651285629069 | etot = -14.6249037422266 +173000 ekin = 0.180018623556049 | erot = 0.660339136127854 | epot = -15.4652615019149 | etot = -14.624903742231 +174000 ekin = 0.189056055744924 | erot = 0.65266185183192 | epot = -15.4666216498214 | etot = -14.6249037422445 +175000 ekin = 0.199056860650113 | erot = 0.645054167286172 | epot = -15.4690147702031 | etot = -14.6249037422668 +176000 ekin = 0.209570701317552 | erot = 0.637642422787005 | epot = -15.4721168664013 | etot = -14.6249037422967 +177000 ekin = 0.220052442974625 | erot = 0.630539423737628 | epot = -15.4754956090443 | etot = -14.6249037423321 +178000 ekin = 0.229904071991194 | erot = 0.623839102439311 | epot = -15.4786469168001 | etot = -14.6249037423696 +179000 ekin = 0.238532114427982 | erot = 0.617611757777875 | epot = -15.4810476146108 | etot = -14.624903742405 +180000 ekin = 0.245419064060292 | erot = 0.611900922402653 | epot = -15.4822237288957 | etot = -14.6249037424328 +181000 ekin = 0.250203926055771 | erot = 0.606722796615248 | epot = -15.4818304651186 | etot = -14.6249037424476 +182000 ekin = 0.252761402919565 | erot = 0.602068750131856 | epot = -15.4797338954959 | etot = -14.6249037424445 +183000 ekin = 0.253262634974054 | erot = 0.597910660168588 | epot = -15.4760770375641 | etot = -14.6249037424214 +184000 ekin = 0.252195762131878 | erot = 0.594208023726969 | epot = -15.4713075282387 | etot = -14.6249037423799 +185000 ekin = 0.250326113306321 | erot = 0.59091517967259 | epot = -15.4661450353052 | etot = -14.6249037423263 +186000 ekin = 0.248586758541649 | erot = 0.587986907734566 | epot = -15.4614774085478 | etot = -14.6249037422716 +187000 ekin = 0.247909630265846 | erot = 0.585381224303701 | epot = -15.4581945967982 | etot = -14.6249037422286 +188000 ekin = 0.2490290523945 | erot = 0.583059148733781 | epot = -15.4569919433378 | etot = -14.6249037422095 +189000 ekin = 0.252303803181127 | erot = 0.580982165409763 | epot = -15.4581897108128 | etot = -14.6249037422219 +190000 ekin = 0.25760376351551 | erot = 0.579108718145144 | epot = -15.4616162239281 | etot = -14.6249037422675 +191000 ekin = 0.264292655598098 | erot = 0.577391223758838 | epot = -15.4665876216975 | etot = -14.6249037423406 +192000 ekin = 0.271315385056409 | erot = 0.575774831089113 | epot = -15.4719939585751 | etot = -14.6249037424296 +193000 ekin = 0.277374539132748 | erot = 0.574198584868256 | epot = -15.4764768665202 | etot = -14.6249037425192 +194000 ekin = 0.281161076019677 | erot = 0.572598913484698 | epot = -15.478663732098 | etot = -14.6249037425936 +195000 ekin = 0.281592637347121 | erot = 0.570914645865623 | epot = -15.4774110258523 | etot = -14.6249037426396 +196000 ekin = 0.278011867235596 | erot = 0.569092314484759 | epot = -15.4720079243693 | etot = -14.624903742649 +197000 ekin = 0.270307527592762 | erot = 0.567090473639989 | epot = -15.4623017438531 | etot = -14.6249037426204 +198000 ekin = 0.258940359975855 | erot = 0.564882125458807 | epot = -15.4487262279927 | etot = -14.6249037425581 +199000 ekin = 0.244877476699234 | erot = 0.562454912721902 | epot = -15.4322361318925 | etot = -14.6249037424713 +200000 ekin = 0.229456931018641 | erot = 0.559809284042077 | epot = -15.4141699574324 | etot = -14.6249037423716 +201000 ekin = 0.214214012278847 | erot = 0.556955381706859 | epot = -15.3960731362566 | etot = -14.6249037422709 +202000 ekin = 0.200701376135036 | erot = 0.553909032488863 | epot = -15.3795141508034 | etot = -14.6249037421795 +203000 ekin = 0.190329688710817 | erot = 0.550687503827512 | epot = -15.3659209346435 | etot = -14.6249037421052 +204000 ekin = 0.184246973275337 | erot = 0.547306655840007 | epot = -15.356457371168 | etot = -14.6249037420527 +205000 ekin = 0.183262973705813 | erot = 0.543779043729278 | epot = -15.3519457594592 | etot = -14.6249037420241 +206000 ekin = 0.187816949073515 | erot = 0.540113432736619 | epot = -15.3528341238291 | etot = -14.624903742019 +207000 ekin = 0.197980929490512 | erot = 0.536315658388676 | epot = -15.3592003299145 | etot = -14.6249037420353 +208000 ekin = 0.213487612677366 | erot = 0.53239049820727 | epot = -15.3707818529549 | etot = -14.6249037420703 +209000 ekin = 0.233772362712521 | erot = 0.528344018725095 | epot = -15.3870201235584 | etot = -14.6249037421208 +210000 ekin = 0.258021408692355 | erot = 0.524185756556833 | epot = -15.4071109074329 | etot = -14.6249037421837 +211000 ekin = 0.285222208429996 | erot = 0.519930104708342 | epot = -15.4300560553942 | etot = -14.6249037422558 +212000 ekin = 0.314215813604987 | erot = 0.515596398128489 | epot = -15.454715954067 | etot = -14.6249037423335 +213000 ekin = 0.343753634043937 | erot = 0.511207450608882 | epot = -15.4798648270658 | etot = -14.624903742413 +214000 ekin = 0.372561594270316 | erot = 0.506786560075337 | epot = -15.5042518968352 | etot = -14.6249037424895 +215000 ekin = 0.399412456462858 | erot = 0.502353347158712 | epot = -15.5266695461799 | etot = -14.6249037425583 +216000 ekin = 0.423202666203616 | erot = 0.497919155944113 | epot = -15.5460255647623 | etot = -14.6249037426146 +217000 ekin = 0.443025226540025 | erot = 0.493483013679004 | epot = -15.5614119828738 | etot = -14.6249037426548 +218000 ekin = 0.458227302378849 | erot = 0.489029294856436 | epot = -15.5721603399122 | etot = -14.6249037426769 +219000 ekin = 0.46844301918404 | erot = 0.484528125251435 | epot = -15.5778748871159 | etot = -14.6249037426804 +220000 ekin = 0.473598483116685 | erot = 0.479939108990801 | epot = -15.5784413347739 | etot = -14.6249037426664 +221000 ekin = 0.473894168318713 | erot = 0.475218183432529 | epot = -15.5740160943878 | etot = -14.6249037426366 +222000 ekin = 0.46977401404952 | erot = 0.470326483973494 | epot = -15.565004240616 | etot = -14.624903742593 +223000 ekin = 0.461887320397438 | erot = 0.465239349169368 | epot = -15.552030412105 | etot = -14.6249037425382 +224000 ekin = 0.45104133642262 | erot = 0.459953336121611 | epot = -15.5358984150202 | etot = -14.624903742476 +225000 ekin = 0.438137198422833 | erot = 0.454489515561399 | epot = -15.5175304563959 | etot = -14.6249037424116 +226000 ekin = 0.424086332826247 | erot = 0.448892294163513 | epot = -15.4978823693413 | etot = -14.6249037423516 +227000 ekin = 0.409717105195145 | erot = 0.443224250669953 | epot = -15.4778450981665 | etot = -14.6249037423014 +228000 ekin = 0.395692916861505 | erot = 0.437558473222737 | epot = -15.4581551323492 | etot = -14.6249037422649 +229000 ekin = 0.382463318564619 | erot = 0.431970318931211 | epot = -15.4393373797385 | etot = -14.6249037422426 +230000 ekin = 0.370258116730603 | erot = 0.426530223272752 | epot = -15.421692082236 | etot = -14.6249037422326 +231000 ekin = 0.359118625017489 | erot = 0.421298440292615 | epot = -15.4053208075415 | etot = -14.6249037422314 +232000 ekin = 0.348949729121418 | erot = 0.416321816462733 | epot = -15.3901752878198 | etot = -14.6249037422357 +233000 ekin = 0.339575284188205 | erot = 0.411632247273789 | epot = -15.3761112737045 | etot = -14.6249037422425 +234000 ekin = 0.330784909163314 | erot = 0.407246384303571 | epot = -15.362935035717 | etot = -14.6249037422501 +235000 ekin = 0.322367248495157 | erot = 0.403166248673602 | epot = -15.350437239426 | etot = -14.6249037422572 +236000 ekin = 0.314129851889501 | erot = 0.399380677843556 | epot = -15.3384142719966 | etot = -14.6249037422635 +237000 ekin = 0.305908300164827 | erot = 0.395867600047935 | epot = -15.3266796424818 | etot = -14.624903742269 +238000 ekin = 0.297568064657773 | erot = 0.39259715720464 | epot = -15.3150689641361 | etot = -14.6249037422737 +239000 ekin = 0.289002756414808 | erot = 0.389535643317172 | epot = -15.3034421420093 | etot = -14.6249037422773 +240000 ekin = 0.280132201614557 | erot = 0.386650129641611 | epot = -15.291686073536 | etot = -14.6249037422798 +241000 ekin = 0.270903172980175 | erot = 0.383913574227223 | epot = -15.2797204894877 | etot = -14.6249037422803 +242000 ekin = 0.261294311101929 | erot = 0.381310019034114 | epot = -15.2675080724141 | etot = -14.624903742278 +243000 ekin = 0.251325265433967 | erot = 0.378839435319614 | epot = -15.255068443025 | etot = -14.6249037422714 +244000 ekin = 0.241068460184099 | erot = 0.376521662813181 | epot = -15.2424938652571 | etot = -14.6249037422598 +245000 ekin = 0.230660579660543 | erot = 0.374398842117411 | epot = -15.2299631640205 | etot = -14.6249037422425 +246000 ekin = 0.220310176855077 | erot = 0.372535772164605 | epot = -15.2177496912391 | etot = -14.6249037422194 +247000 ekin = 0.21029792040831 | erot = 0.371017759432739 | epot = -15.2062194220324 | etot = -14.6249037421913 +248000 ekin = 0.200966973970282 | erot = 0.369945779906298 | epot = -15.1958164960366 | etot = -14.62490374216 +249000 ekin = 0.19270275205643 | erot = 0.369429135338942 | epot = -15.1870356295232 | etot = -14.6249037421279 +250000 ekin = 0.18590352409262 | erot = 0.369576201101644 | epot = -15.1803834672921 | etot = -14.6249037420978 +251000 ekin = 0.180945546219597 | erot = 0.370484246994953 | epot = -15.1763335352872 | etot = -14.6249037420727 +252000 ekin = 0.178147956309677 | erot = 0.372229589272508 | epot = -15.1752812876371 | etot = -14.624903742055 +253000 ekin = 0.177743031465493 | erot = 0.374859230993345 | epot = -15.1775060045052 | etot = -14.6249037420463 +254000 ekin = 0.179856300055144 | erot = 0.378385037101541 | epot = -15.1831450792041 | etot = -14.6249037420475 +255000 ekin = 0.184498455786623 | erot = 0.382781080046676 | epot = -15.1921832778916 | etot = -14.6249037420583 +256000 ekin = 0.191568141873245 | erot = 0.387983970946509 | epot = -15.2044558548979 | etot = -14.6249037420781 +257000 ekin = 0.200862084874684 | erot = 0.39389562099413 | epot = -15.2196614479746 | etot = -14.6249037421058 +258000 ekin = 0.212087875567067 | erot = 0.400387498987617 | epot = -15.2373791166953 | etot = -14.6249037421406 +259000 ekin = 0.22487530619229 | erot = 0.407305396776974 | epot = -15.2570844451511 | etot = -14.6249037421818 +260000 ekin = 0.238784314763371 | erot = 0.414473950040919 | epot = -15.2781620070334 | etot = -14.6249037422291 +261000 ekin = 0.253310397642053 | erot = 0.42170059668304 | epot = -15.2999147366073 | etot = -14.6249037422822 +262000 ekin = 0.267890750412286 | erot = 0.428779149459046 | epot = -15.3215736422117 | etot = -14.6249037423403 +263000 ekin = 0.281915541777785 | erot = 0.435493571930371 | epot = -15.3423128561102 | etot = -14.6249037424021 +264000 ekin = 0.294748319449044 | erot = 0.441622773940652 | epot = -15.3612748358547 | etot = -14.624903742465 +265000 ekin = 0.305757851305137 | erot = 0.446947232466447 | epot = -15.3776088262971 | etot = -14.6249037425255 +266000 ekin = 0.314361275702132 | erot = 0.451257984268096 | epot = -15.3905230025497 | etot = -14.6249037425794 +267000 ekin = 0.320075758813841 | erot = 0.454368036195507 | epot = -15.3993475376314 | etot = -14.624903742622 +268000 ekin = 0.322573111285627 | erot = 0.456125517716869 | epot = -15.403602371651 | etot = -14.6249037426485 +269000 ekin = 0.321728949456794 | erot = 0.456427019949868 | epot = -15.403059712062 | etot = -14.6249037426553 +270000 ekin = 0.31765519820333 | erot = 0.45522869606994 | epot = -15.3977876369143 | etot = -14.624903742641 +271000 ekin = 0.310703151367432 | erot = 0.452552178355822 | epot = -15.3881590723309 | etot = -14.6249037426077 +272000 ekin = 0.301426233536413 | erot = 0.448482664562071 | epot = -15.3748126406594 | etot = -14.6249037425609 +273000 ekin = 0.290499502093209 | erot = 0.443158007811074 | epot = -15.3585612524138 | etot = -14.6249037425095 +274000 ekin = 0.278606962226069 | erot = 0.436750209657617 | epot = -15.3402609143468 | etot = -14.6249037424631 +275000 ekin = 0.26632348034077 | erot = 0.429443553158618 | epot = -15.3206707759287 | etot = -14.6249037424293 +276000 ekin = 0.254026977158081 | erot = 0.421415402004818 | epot = -15.3003461215739 | etot = -14.624903742411 +277000 ekin = 0.241871064453538 | erot = 0.412825312322111 | epot = -15.2796001191811 | etot = -14.6249037424054 +278000 ekin = 0.229828041579721 | erot = 0.403815416629946 | epot = -15.2585472006151 | etot = -14.6249037424054 +279000 ekin = 0.217786141146189 | erot = 0.394521119096963 | epot = -15.2372110026452 | etot = -14.624903742402 +280000 ekin = 0.205666064593732 | erot = 0.38508770303191 | epot = -15.2156575100133 | etot = -14.6249037423876 +281000 ekin = 0.19351860427424 | erot = 0.375686870762611 | epot = -15.194109217395 | etot = -14.6249037423581 +282000 ekin = 0.181576720747694 | erot = 0.366527860021383 | epot = -15.1730083230829 | etot = -14.6249037423139 +283000 ekin = 0.170254050626048 | erot = 0.357859944223912 | epot = -15.1530177371086 | etot = -14.6249037422586 +284000 ekin = 0.16009863107041 | erot = 0.349965713705531 | epot = -15.1349680869742 | etot = -14.6249037421982 +285000 ekin = 0.151720356670754 | erot = 0.343146625519695 | epot = -15.1197707243297 | etot = -14.6249037421393 +286000 ekin = 0.145712559183906 | erot = 0.337703485420487 | epot = -15.1083197866921 | etot = -14.6249037420877 +287000 ekin = 0.142584250545045 | erot = 0.33391483609244 | epot = -15.1014028286853 | etot = -14.6249037420479 +288000 ekin = 0.14271294134083 | erot = 0.33201595204223 | epot = -15.0996326354053 | etot = -14.6249037420222 +289000 ekin = 0.146320998448773 | erot = 0.332180585089635 | epot = -15.1034053255502 | etot = -14.6249037420118 +290000 ekin = 0.153472816921521 | erot = 0.334506983378674 | epot = -15.1128835423164 | etot = -14.6249037420162 +291000 ekin = 0.16408646566307 | erot = 0.339009144348004 | epot = -15.1279993520452 | etot = -14.6249037420341 +292000 ekin = 0.177952173600894 | erot = 0.345613807734655 | epot = -15.1484697233998 | etot = -14.6249037420642 +293000 ekin = 0.194750859969321 | erot = 0.354163344443058 | epot = -15.1738179465174 | etot = -14.624903742105 +294000 ekin = 0.214068309159694 | erot = 0.364424408222029 | epot = -15.2033964595369 | etot = -14.6249037421551 +295000 ekin = 0.23540371040359 | erot = 0.376101928511103 | epot = -15.2364093811279 | etot = -14.6249037422133 +296000 ekin = 0.258174229753498 | erot = 0.388857685536646 | epot = -15.2719356575678 | etot = -14.6249037422776 +297000 ekin = 0.281719360135706 | erot = 0.402332315571764 | epot = -15.3089554180538 | etot = -14.6249037423463 +298000 ekin = 0.305309684523697 | erot = 0.416169191335652 | epot = -15.3463826182759 | etot = -14.6249037424165 +299000 ekin = 0.328164426016654 | erot = 0.430038291827268 | epot = -15.3831064603292 | etot = -14.6249037424853 +300000 ekin = 0.349480947255048 | erot = 0.443657997414315 | epot = -15.4180426872181 | etot = -14.6249037425488 +301000 ekin = 0.368477349759193 | erot = 0.456812763608568 | epot = -15.4501938559701 | etot = -14.6249037426023 +302000 ekin = 0.384446573101124 | erot = 0.469364841860938 | epot = -15.4787151576043 | etot = -14.6249037426422 +303000 ekin = 0.396817065634558 | erot = 0.481258609604811 | epot = -15.5029794179039 | etot = -14.6249037426646 +304000 ekin = 0.405211709647007 | erot = 0.492516637287636 | epot = -15.5226320896017 | etot = -14.624903742667 +305000 ekin = 0.409494186865868 | erot = 0.503227368870062 | epot = -15.5376252983853 | etot = -14.6249037426493 +306000 ekin = 0.409791521882642 | erot = 0.513525227982917 | epot = -15.5482204924792 | etot = -14.6249037426137 +307000 ekin = 0.406484029567507 | erot = 0.523565033268454 | epot = -15.5549528054007 | etot = -14.6249037425647 +308000 ekin = 0.400159443093576 | erot = 0.533493670193517 | epot = -15.5585568557963 | etot = -14.6249037425092 +309000 ekin = 0.391535685673409 | erot = 0.543422788904487 | epot = -15.5598622170328 | etot = -14.6249037424549 +310000 ekin = 0.381364662749467 | erot = 0.553406603763533 | epot = -15.559675008922 | etot = -14.624903742409 +311000 ekin = 0.370335174700701 | erot = 0.563428434509133 | epot = -15.5586673515868 | etot = -14.624903742377 +312000 ekin = 0.358994462073939 | erot = 0.573398378860855 | epot = -15.5572965832959 | etot = -14.6249037423611 +313000 ekin = 0.347704062021925 | erot = 0.583162598674903 | epot = -15.5557704030573 | etot = -14.6249037423605 +314000 ekin = 0.33663740290675 | erot = 0.592522528333923 | epot = -15.5540636736116 | etot = -14.6249037423709 +315000 ekin = 0.325816357219143 | erot = 0.601260411441213 | epot = -15.5519805110473 | etot = -14.6249037423869 +316000 ekin = 0.31517501281672 | erot = 0.60916645196768 | epot = -15.5492452071863 | etot = -14.6249037424019 +317000 ekin = 0.304633856553889 | erot = 0.616062831072119 | epot = -15.5456004300365 | etot = -14.6249037424105 +318000 ekin = 0.294167456686821 | erot = 0.621820866636781 | epot = -15.5408920657325 | etot = -14.6249037424089 +319000 ekin = 0.283852816310689 | erot = 0.626369338624031 | epot = -15.5351258973307 | etot = -14.6249037423959 +320000 ekin = 0.273891844373646 | erot = 0.62969394858388 | epot = -15.5284895353295 | etot = -14.624903742372 +321000 ekin = 0.264607615830763 | erot = 0.631829520445007 | epot = -15.5213408786157 | etot = -14.6249037423399 +322000 ekin = 0.256418665980724 | erot = 0.632847556381818 | epot = -15.5141699646656 | etot = -14.6249037423031 +323000 ekin = 0.249797892887888 | erot = 0.632842055921319 | epot = -15.5075436910747 | etot = -14.6249037422655 +324000 ekin = 0.245223011939643 | erot = 0.631916211662829 | epot = -15.5020429658332 | etot = -14.6249037422308 +325000 ekin = 0.243124676660885 | erot = 0.630171930979599 | epot = -15.4982003498433 | etot = -14.6249037422029 +326000 ekin = 0.243837159968202 | erot = 0.62770331019607 | epot = -15.4964442123487 | etot = -14.6249037421844 +327000 ekin = 0.247555458534598 | erot = 0.624594349329564 | epot = -15.4970535500418 | etot = -14.6249037421777 +328000 ekin = 0.254302069317208 | erot = 0.620920422826662 | epot = -15.5001262343276 | etot = -14.6249037421837 +329000 ekin = 0.263906382978448 | erot = 0.616752378549749 | epot = -15.5055625037309 | etot = -14.6249037422027 +330000 ekin = 0.275999298196581 | erot = 0.612161709808553 | epot = -15.513064750239 | etot = -14.6249037422339 +331000 ekin = 0.290024872454518 | erot = 0.6072251384784 | epot = -15.5221537532081 | etot = -14.6249037422752 +332000 ekin = 0.305269328205317 | erot = 0.602027230533175 | epot = -15.5322003010622 | etot = -14.6249037423237 +333000 ekin = 0.32090561137506 | erot = 0.59666030333851 | epot = -15.5424696570894 | etot = -14.6249037423759 +334000 ekin = 0.336049438962957 | erot = 0.59122171045733 | epot = -15.5521748918481 | etot = -14.6249037424278 +335000 ekin = 0.349821102707528 | erot = 0.585809355783074 | epot = -15.5605342009664 | etot = -14.6249037424758 +336000 ekin = 0.361406827299004 | erot = 0.580516763971273 | epot = -15.5668273337865 | etot = -14.6249037425162 +337000 ekin = 0.370114335989199 | erot = 0.575429096256477 | epot = -15.570447174792 | etot = -14.6249037425463 +338000 ekin = 0.375418963131835 | erot = 0.570621177508979 | epot = -15.5709438832047 | etot = -14.6249037425639 +339000 ekin = 0.376998306684161 | erot = 0.566157982091391 | epot = -15.5680600313428 | etot = -14.6249037425673 +340000 ekin = 0.374754278532076 | erot = 0.562097189039027 | epot = -15.561755210127 | etot = -14.6249037425559 +341000 ekin = 0.368821588409674 | erot = 0.558493134368603 | epot = -15.5522184653082 | etot = -14.6249037425299 +342000 ekin = 0.359561251230654 | erot = 0.555400700218385 | epot = -15.5398656939398 | etot = -14.6249037424907 +343000 ekin = 0.347537853254552 | erot = 0.552877785918206 | epot = -15.5253193816135 | etot = -14.6249037424408 +344000 ekin = 0.333480374963866 | erot = 0.5509852684009 | epot = -15.5093693857484 | etot = -14.6249037423837 +345000 ekin = 0.318228359784356 | erot = 0.549783918348281 | epot = -15.4929160204566 | etot = -14.6249037423239 +346000 ekin = 0.302667555547469 | erot = 0.549328430110417 | epot = -15.4768997279243 | etot = -14.6249037422664 +347000 ekin = 0.28766105744341 | erot = 0.549659363310447 | epot = -15.4622241629696 | etot = -14.6249037422157 +348000 ekin = 0.273982878354205 | erot = 0.550794243902763 | epot = -15.4496808644331 | etot = -14.6249037421761 +349000 ekin = 0.262260631617843 | erot = 0.552719272009514 | epot = -15.439883645778 | etot = -14.6249037421507 +350000 ekin = 0.252932884528192 | erot = 0.555383042233133 | epot = -15.4332196689026 | etot = -14.6249037421413 +351000 ekin = 0.246225113234617 | erot = 0.55869341876511 | epot = -15.4298222741477 | etot = -14.624903742148 +352000 ekin = 0.242146418558379 | erot = 0.562518344425243 | epot = -15.4295685051533 | etot = -14.6249037421697 +353000 ekin = 0.240507191582831 | erot = 0.566690733134613 | epot = -15.4321016669209 | etot = -14.6249037422035 +354000 ekin = 0.240955911174275 | erot = 0.571016874087082 | epot = -15.4368765275071 | etot = -14.6249037422458 +355000 ekin = 0.243030568944454 | erot = 0.575286990707861 | epot = -15.4432213019444 | etot = -14.624903742292 +356000 ekin = 0.246218336341954 | erot = 0.579286102670435 | epot = -15.4504081813504 | etot = -14.6249037423381 +357000 ekin = 0.250015504867581 | erot = 0.58280308408374 | epot = -15.4577223313315 | etot = -14.6249037423802 +358000 ekin = 0.253980003728839 | erot = 0.585636256510467 | epot = -15.4645200026551 | etot = -14.6249037424158 +359000 ekin = 0.257771924238821 | erot = 0.587595069854197 | epot = -15.4702707365363 | etot = -14.6249037424433 +360000 ekin = 0.261178006692924 | erot = 0.588498175296143 | epot = -15.4745799244512 | etot = -14.6249037424621 +361000 ekin = 0.264121303804436 | erot = 0.588169931158563 | epot = -15.4771949774355 | etot = -14.6249037424725 +362000 ekin = 0.26665626894814 | erot = 0.586437607933123 | epot = -15.4779976193568 | etot = -14.6249037424755 +363000 ekin = 0.268947338174106 | erot = 0.583131261384995 | epot = -15.4769823420322 | etot = -14.6249037424731 +364000 ekin = 0.271226723299596 | erot = 0.578087502910441 | epot = -15.4742179686788 | etot = -14.6249037424688 +365000 ekin = 0.273728224388818 | erot = 0.571157191000725 | epot = -15.469789157857 | etot = -14.6249037424674 +366000 ekin = 0.27660157052003 | erot = 0.562216266683608 | epot = -15.4637215796777 | etot = -14.624903742474 +367000 ekin = 0.279824898676208 | erot = 0.551178529879214 | epot = -15.4559071710475 | etot = -14.6249037424921 +368000 ekin = 0.283144751011421 | erot = 0.538009090150606 | epot = -15.446057583683 | etot = -14.624903742521 +369000 ekin = 0.286073979195429 | erot = 0.522737270878628 | epot = -15.43371499263 | etot = -14.6249037425559 +370000 ekin = 0.287962637923178 | erot = 0.50546765170011 | epot = -15.4183340322108 | etot = -14.6249037425875 +371000 ekin = 0.288129562576893 | erot = 0.486387667907303 | epot = -15.3994209730894 | etot = -14.6249037426052 +372000 ekin = 0.286016270828215 | erot = 0.465769998081936 | epot = -15.3766900115109 | etot = -14.6249037426008 +373000 ekin = 0.281314492917267 | erot = 0.443968246943336 | epot = -15.3501864824312 | etot = -14.6249037425706 +374000 ekin = 0.274029637541304 | erot = 0.421405384813941 | epot = -15.3203387648723 | etot = -14.6249037425171 +375000 ekin = 0.264468317323927 | erot = 0.398555847613352 | epot = -15.2879279073837 | etot = -14.6249037424464 +376000 ekin = 0.253165169267974 | erot = 0.375923572596667 | epot = -15.2539924842319 | etot = -14.6249037423673 +377000 ekin = 0.240780733674519 | erot = 0.354018931407049 | epot = -15.2197034073693 | etot = -14.6249037422878 +378000 ekin = 0.228003530692849 | erot = 0.333337224177657 | epot = -15.1862444970844 | etot = -14.6249037422138 +379000 ekin = 0.215478669427367 | erot = 0.314340303318035 | epot = -15.1547227148943 | etot = -14.6249037421489 +380000 ekin = 0.203769466320298 | erot = 0.297441561967809 | epot = -15.1261147703827 | etot = -14.6249037420946 +381000 ekin = 0.193344913038602 | erot = 0.282993579610754 | epot = -15.1012422347007 | etot = -14.6249037420513 +382000 ekin = 0.1845790971167 | erot = 0.271277560103436 | epot = -15.0807603992401 | etot = -14.62490374202 +383000 ekin = 0.177749902922622 | erot = 0.26249431847454 | epot = -15.0651479633984 | etot = -14.6249037420012 +384000 ekin = 0.173031383434508 | erot = 0.256757595375745 | epot = -15.0546927208059 | etot = -14.6249037419956 +385000 ekin = 0.170483112154869 | erot = 0.254091341095724 | epot = -15.049478195254 | etot = -14.6249037420034 +386000 ekin = 0.170046361592442 | erot = 0.254432809989109 | epot = -15.0493829136049 | etot = -14.6249037420233 +387000 ekin = 0.171558026227206 | erot = 0.257642587604648 | epot = -15.0541043558835 | etot = -14.6249037420517 +388000 ekin = 0.174787865439128 | erot = 0.263521131370077 | epot = -15.0632127388927 | etot = -14.6249037420835 +389000 ekin = 0.179494526901848 | erot = 0.271829477565643 | epot = -15.0762277465811 | etot = -14.6249037421136 +390000 ekin = 0.185484901052496 | erot = 0.282310127810724 | epot = -15.0926987710012 | etot = -14.624903742138 +391000 ekin = 0.192654775276086 | erot = 0.294703495236184 | epot = -15.1122620126683 | etot = -14.624903742156 +392000 ekin = 0.200990711955861 | erot = 0.308756153372879 | epot = -15.1346506074993 | etot = -14.6249037421705 +393000 ekin = 0.210524629688573 | erot = 0.324219483681282 | epot = -15.1596478555577 | etot = -14.6249037421878 +394000 ekin = 0.22125039811835 | erot = 0.340840530849664 | epot = -15.1869946711827 | etot = -14.6249037422146 +395000 ekin = 0.233028912153826 | erot = 0.358349828151301 | epot = -15.2162824825616 | etot = -14.6249037422565 +396000 ekin = 0.2455168348482 | erot = 0.376452447324096 | epot = -15.2468730244869 | etot = -14.6249037423146 +397000 ekin = 0.25814964628924 | erot = 0.394827815017667 | epot = -15.2778812036919 | etot = -14.624903742385 +398000 ekin = 0.270192540270399 | erot = 0.4131410333725 | epot = -15.3082373161018 | etot = -14.6249037424589 +399000 ekin = 0.280849396853854 | erot = 0.431064534842813 | epot = -15.3368176742223 | etot = -14.6249037425256 +400000 ekin = 0.289399657315509 | erot = 0.448305349545533 | epot = -15.3626087494363 | etot = -14.6249037425752 +401000 ekin = 0.295323233787914 | erot = 0.464631356382232 | epot = -15.3848583327717 | etot = -14.6249037426015 +402000 ekin = 0.298377750401429 | erot = 0.479890206670972 | epot = -15.4031716996757 | etot = -14.6249037426033 +403000 ekin = 0.298608046776847 | erot = 0.494016844836358 | epot = -15.4175286341982 | etot = -14.624903742585 +404000 ekin = 0.296288720276099 | erot = 0.507028747324982 | epot = -15.4282212101551 | etot = -14.624903742554 +405000 ekin = 0.29181945089068 | erot = 0.519011022290344 | epot = -15.4357342157007 | etot = -14.6249037425197 +406000 ekin = 0.285604695316787 | erot = 0.530095491696252 | epot = -15.440603929503 | etot = -14.62490374249 +407000 ekin = 0.27795179501284 | erot = 0.540438449781457 | epot = -15.4432939872644 | etot = -14.6249037424701 +408000 ekin = 0.269015012492725 | erot = 0.550201084797105 | epot = -15.4441198397503 | etot = -14.6249037424605 +409000 ekin = 0.258799683406998 | erot = 0.559535019811799 | epot = -15.4432384456764 | etot = -14.6249037424576 +410000 ekin = 0.247223943172304 | erot = 0.568573648692186 | epot = -15.4407013343195 | etot = -14.624903742455 +411000 ekin = 0.234219542826644 | erot = 0.577428429926533 | epot = -15.4365517151989 | etot = -14.6249037424457 +412000 ekin = 0.219842320368382 | erot = 0.5861883861288 | epot = -15.4309344489209 | etot = -14.6249037424237 +413000 ekin = 0.204359948374925 | erot = 0.594920843620856 | epot = -15.4241845343826 | etot = -14.6249037423868 +414000 ekin = 0.188290368309528 | erot = 0.603671832826723 | epot = -15.4168659434726 | etot = -14.6249037423363 +415000 ekin = 0.17237708181679 | erot = 0.612465324291743 | epot = -15.4097461483867 | etot = -14.6249037422781 +416000 ekin = 0.157503657630917 | erot = 0.621301324615619 | epot = -15.4037087244673 | etot = -14.6249037422208 +417000 ekin = 0.144565276806003 | erot = 0.630153567596961 | epot = -15.3996225865765 | etot = -14.6249037421735 +418000 ekin = 0.134326161306162 | erot = 0.638967960411851 | epot = -15.3981978638625 | etot = -14.6249037421445 +419000 ekin = 0.127295713866961 | erot = 0.647663024756136 | epot = -15.3998624807615 | etot = -14.6249037421384 +420000 ekin = 0.123652074078926 | erot = 0.656133267678405 | epot = -15.404689083913 | etot = -14.6249037421557 +421000 ekin = 0.123230332545423 | erot = 0.664256043547052 | epot = -15.4123901182846 | etot = -14.6249037421921 +422000 ekin = 0.125576493084645 | erot = 0.671901405101299 | epot = -15.4223816404261 | etot = -14.6249037422401 +423000 ekin = 0.130051930466291 | erot = 0.678943694027994 | epot = -15.4338993667851 | etot = -14.6249037422908 +424000 ekin = 0.135961143238941 | erot = 0.68527308622734 | epot = -15.4461379718019 | etot = -14.6249037423356 +425000 ekin = 0.142671659965653 | erot = 0.690804983811737 | epot = -15.4583803861463 | etot = -14.6249037423689 +426000 ekin = 0.149699767318955 | erot = 0.69548556134855 | epot = -15.4700890710557 | etot = -14.6249037423882 +427000 ekin = 0.156747049208564 | erot = 0.699292628464386 | epot = -15.4809434200676 | etot = -14.6249037423947 +428000 ekin = 0.163686553654653 | erot = 0.702231990285693 | epot = -15.4908222863327 | etot = -14.6249037423924 +429000 ekin = 0.170509683514881 | erot = 0.704330315301697 | epot = -15.4997437412031 | etot = -14.6249037423865 +430000 ekin = 0.177252892951705 | erot = 0.705626025883602 | epot = -15.5077826612176 | etot = -14.6249037423823 +431000 ekin = 0.183925691222895 | erot = 0.706159951516283 | epot = -15.5149893851227 | etot = -14.6249037423835 +432000 ekin = 0.19045785108011 | erot = 0.705966883793978 | epot = -15.5213284772661 | etot = -14.624903742392 +433000 ekin = 0.196676887389506 | erot = 0.705069371776843 | epot = -15.5266500015735 | etot = -14.6249037424072 +434000 ekin = 0.202317433899842 | erot = 0.703474477741428 | epot = -15.5306956540681 | etot = -14.6249037424269 +435000 ekin = 0.207056046506956 | erot = 0.701173837003811 | epot = -15.5331336259585 | etot = -14.6249037424477 +436000 ekin = 0.210560164857125 | erot = 0.698146912242933 | epot = -15.5336108195661 | etot = -14.6249037424661 +437000 ekin = 0.212539330538931 | erot = 0.694366864819831 | epot = -15.5318099378377 | etot = -14.624903742479 +438000 ekin = 0.212789433625871 | erot = 0.689808070113593 | epot = -15.5275012462235 | etot = -14.624903742484 +439000 ekin = 0.211224885327214 | erot = 0.684454087056214 | epot = -15.5205827148631 | etot = -14.6249037424797 +440000 ekin = 0.207897417438809 | erot = 0.678304934040255 | epot = -15.5111060939441 | etot = -14.624903742465 +441000 ekin = 0.203002684917561 | erot = 0.671382822496918 | epot = -15.4992892498548 | etot = -14.6249037424403 +442000 ekin = 0.196876783893415 | erot = 0.66373594678721 | epot = -15.4855164730867 | etot = -14.6249037424061 +443000 ekin = 0.189984458135294 | erot = 0.655440346227568 | epot = -15.4703285467262 | etot = -14.6249037423634 +444000 ekin = 0.182899715135625 | erot = 0.646600090308741 | epot = -15.4544035477581 | etot = -14.6249037423138 +445000 ekin = 0.176278659807151 | erot = 0.637346059016373 | epot = -15.4385284610832 | etot = -14.6249037422597 +446000 ekin = 0.170824489262207 | erot = 0.627833490901199 | epot = -15.4235617223673 | etot = -14.6249037422039 +447000 ekin = 0.16724611578148 | erot = 0.618238375507256 | epot = -15.4103882334382 | etot = -14.6249037421495 +448000 ekin = 0.166214016011086 | erot = 0.608752709243579 | epot = -15.3998704673542 | etot = -14.6249037420995 +449000 ekin = 0.1683180025474 | erot = 0.599578546514547 | epot = -15.3928002911186 | etot = -14.6249037420567 +450000 ekin = 0.174030350885976 | erot = 0.590920601688637 | epot = -15.3898546945984 | etot = -14.6249037420238 +451000 ekin = 0.183674309612486 | erot = 0.582976972209394 | epot = -15.3915550238252 | etot = -14.6249037420033 +452000 ekin = 0.197394458885248 | erot = 0.575927582956616 | epot = -15.39822578384 | etot = -14.6249037419981 +453000 ekin = 0.215124290963754 | erot = 0.569920414705972 | epot = -15.4099484476811 | etot = -14.6249037420114 +454000 ekin = 0.236549344238332 | erot = 0.565056494271021 | epot = -15.4265095805559 | etot = -14.6249037420465 +455000 ekin = 0.261070666492934 | erot = 0.561375729612865 | epot = -15.4473501382115 | etot = -14.6249037421057 +456000 ekin = 0.287780783019101 | erot = 0.558846520705115 | epot = -15.4715310459133 | etot = -14.6249037421891 +457000 ekin = 0.315469350479039 | erot = 0.557362227354604 | epot = -15.4977353201268 | etot = -14.6249037422931 +458000 ekin = 0.342675461161211 | erot = 0.556746783054113 | epot = -15.5243259866255 | etot = -14.6249037424101 +459000 ekin = 0.367796771324328 | erot = 0.556770049266128 | epot = -15.5494705631189 | etot = -14.6249037425284 +460000 ekin = 0.3892528364295 | erot = 0.557171234683844 | epot = -15.5713278137471 | etot = -14.6249037426338 +461000 ekin = 0.405683830372718 | erot = 0.557686417732241 | epot = -15.5882739908163 | etot = -14.6249037427113 +462000 ekin = 0.416150509763905 | erot = 0.558074591842708 | epot = -15.5991288443566 | etot = -14.6249037427499 +463000 ekin = 0.420292029665246 | erot = 0.558136338549459 | epot = -15.6033321109587 | etot = -14.624903742744 +464000 ekin = 0.418399545178514 | erot = 0.557720582601952 | epot = -15.6010238704768 | etot = -14.6249037426963 +465000 ekin = 0.411377435968826 | erot = 0.55671776612672 | epot = -15.5929989447132 | etot = -14.6249037426177 +466000 ekin = 0.400588481170777 | erot = 0.555041504869193 | epot = -15.5805337285653 | etot = -14.6249037425253 +467000 ekin = 0.387608315925912 | erot = 0.552604267015981 | epot = -15.5651163253807 | etot = -14.6249037424389 +468000 ekin = 0.373939506071419 | erot = 0.549294716065778 | epot = -15.5481379645134 | etot = -14.6249037423762 +469000 ekin = 0.360748545285941 | erot = 0.544964338611031 | epot = -15.5306166262458 | etot = -14.6249037423488 +470000 ekin = 0.348685397522481 | erot = 0.539428754142283 | epot = -15.5130178940239 | etot = -14.6249037423591 +471000 ekin = 0.33782542530965 | erot = 0.53248528288589 | epot = -15.495214450596 | etot = -14.6249037424005 +472000 ekin = 0.327743216876187 | erot = 0.523944004295118 | epot = -15.4765909636299 | etot = -14.6249037424586 +473000 ekin = 0.317695625905249 | erot = 0.513665869846711 | epot = -15.4562652382675 | etot = -14.6249037425155 +474000 ekin = 0.306866206292903 | erot = 0.501599410558902 | epot = -15.4333693594053 | etot = -14.6249037425535 +475000 ekin = 0.294611572516014 | erot = 0.487807694339925 | epot = -15.4073230094157 | etot = -14.6249037425598 +476000 ekin = 0.280654133645735 | erot = 0.472479343853221 | epot = -15.3780372200274 | etot = -14.6249037425284 +477000 ekin = 0.265182667318346 | erot = 0.455920989277164 | epot = -15.3460073990571 | etot = -14.6249037424615 +478000 ekin = 0.248846579355896 | erot = 0.438532535944716 | epot = -15.3122828576688 | etot = -14.6249037423682 +479000 ekin = 0.232654569020801 | erot = 0.420770062233786 | epot = -15.2783283735167 | etot = -14.6249037422621 +480000 ekin = 0.217807844646274 | erot = 0.403103245642895 | epot = -15.2458148324472 | etot = -14.624903742158 +481000 ekin = 0.205508255202274 | erot = 0.385974572360121 | epot = -15.2163865696318 | etot = -14.6249037420694 +482000 ekin = 0.196781566941766 | erot = 0.36976631024765 | epot = -15.1914516191951 | etot = -14.6249037420057 +483000 ekin = 0.19234694356787 | erot = 0.354778814406374 | epot = -15.1720294999463 | etot = -14.6249037419721 +484000 ekin = 0.192548846646396 | erot = 0.341220938396507 | epot = -15.1586735270111 | etot = -14.6249037419682 +485000 ekin = 0.197351634264796 | erot = 0.329210924265182 | epot = -15.1514663005207 | etot = -14.6249037419907 +486000 ekin = 0.206384571112674 | erot = 0.318784712513058 | epot = -15.1500730256597 | etot = -14.624903742034 +487000 ekin = 0.219018661981128 | erot = 0.309908337315953 | epot = -15.1538307413883 | etot = -14.6249037420912 +488000 ekin = 0.234457053485615 | erot = 0.302491737711597 | epot = -15.1618525333532 | etot = -14.6249037421559 +489000 ekin = 0.251825722282228 | erot = 0.296402451840807 | epot = -15.1731319163449 | etot = -14.6249037422219 +490000 ekin = 0.270257579252373 | erot = 0.291478772534408 | epot = -15.1866400940707 | etot = -14.6249037422839 +491000 ekin = 0.288968023940477 | erot = 0.287542686829702 | epot = -15.2014144531066 | etot = -14.6249037423364 +492000 ekin = 0.307321746939982 | erot = 0.28441316533236 | epot = -15.2166386546473 | etot = -14.624903742375 +493000 ekin = 0.32488919226749 | erot = 0.281920128741024 | epot = -15.2317130634052 | etot = -14.6249037423967 +494000 ekin = 0.341487883386483 | erot = 0.279918789013753 | epot = -15.2463104147992 | etot = -14.624903742399 +495000 ekin = 0.35720080106069 | erot = 0.278303167954071 | epot = -15.2604077113969 | etot = -14.6249037423821 +496000 ekin = 0.372363075866133 | erot = 0.277016625443694 | epot = -15.274283443659 | etot = -14.6249037423491 +497000 ekin = 0.387510424729673 | erot = 0.276056483801325 | epot = -15.288470650837 | etot = -14.624903742306 +498000 ekin = 0.403287744735438 | erot = 0.275469725413168 | epot = -15.3036612124104 | etot = -14.6249037422618 +499000 ekin = 0.42032292393259 | erot = 0.275337682298044 | epot = -15.320564348458 | etot = -14.6249037422274 +500000 ekin = 0.43907820686993 | erot = 0.275749832423184 | epot = -15.3397317815074 | etot = -14.6249037422143 +501000 ekin = 0.459699055393576 | erot = 0.27677002458897 | epot = -15.3613728222153 | etot = -14.6249037422327 +502000 ekin = 0.481887975238202 | erot = 0.278401857022776 | epot = -15.3851935745495 | etot = -14.6249037422885 +503000 ekin = 0.504836001700849 | erot = 0.28056227342693 | epot = -15.410302017509 | etot = -14.6249037423813 +504000 ekin = 0.527242963721984 | erot = 0.283072520273731 | epot = -15.4352192264977 | etot = -14.624903742502 +505000 ekin = 0.547444055756082 | erot = 0.285672032586838 | epot = -15.458019830977 | etot = -14.6249037426341 +506000 ekin = 0.563636138784674 | erot = 0.288055811209927 | epot = -15.47659569275 | etot = -14.6249037427554 +507000 ekin = 0.574166796919909 | erot = 0.289928574131153 | epot = -15.4889991138946 | etot = -14.6249037428436 +508000 ekin = 0.577825151301095 | erot = 0.29106332686132 | epot = -15.4937922210437 | etot = -14.6249037428812 +509000 ekin = 0.574066827021787 | erot = 0.291350176078735 | epot = -15.4903207459605 | etot = -14.6249037428599 +510000 ekin = 0.563118031118052 | erot = 0.290823209378379 | epot = -15.478844983279 | etot = -14.6249037427826 +511000 ekin = 0.545937816053849 | erot = 0.289659846600108 | epot = -15.4605014053159 | etot = -14.624903742662 +512000 ekin = 0.524051924661522 | erot = 0.288153919329358 | epot = -15.4371095865082 | etot = -14.6249037425174 +513000 ekin = 0.49930007419802 | erot = 0.286670443869403 | epot = -15.4108742604374 | etot = -14.6249037423699 +514000 ekin = 0.473556830410389 | erot = 0.285593013544029 | epot = -15.3840535861934 | etot = -14.624903742239 +515000 ekin = 0.448481344234872 | erot = 0.285274677057468 | epot = -15.3586597634305 | etot = -14.6249037421382 +516000 ekin = 0.425336124988155 | erot = 0.286000471485139 | epot = -15.3362403385481 | etot = -14.6249037420748 +517000 ekin = 0.404895133580943 | erot = 0.2879658116616 | epot = -15.3177646872915 | etot = -14.6249037420489 +518000 ekin = 0.38744137195972 | erot = 0.291271247088022 | epot = -15.303616361103 | etot = -14.6249037420552 +519000 ekin = 0.372839035852851 | erot = 0.295931281214127 | epot = -15.2936740591517 | etot = -14.6249037420847 +520000 ekin = 0.360656186943069 | erot = 0.301893194868317 | epot = -15.2874531239377 | etot = -14.6249037421263 +521000 ekin = 0.350310207443456 | erot = 0.30906098360489 | epot = -15.284274933218 | etot = -14.6249037421697 +522000 ekin = 0.341208800539667 | erot = 0.3173194084493 | epot = -15.2834319511953 | etot = -14.6249037422063 +523000 ekin = 0.332862997936835 | erot = 0.326553653087588 | epot = -15.284320393256 | etot = -14.6249037422315 +524000 ekin = 0.324955020060083 | erot = 0.336661144000867 | epot = -15.2865199063051 | etot = -14.6249037422441 +525000 ekin = 0.317352570821523 | erot = 0.347553686772997 | epot = -15.2898099998415 | etot = -14.624903742247 +526000 ekin = 0.310071537936527 | erot = 0.359150063852877 | epot = -15.2941253440357 | etot = -14.6249037422463 +527000 ekin = 0.30319969763022 | erot = 0.371361343285068 | epot = -15.2994647831647 | etot = -14.6249037422494 +528000 ekin = 0.296802852838113 | erot = 0.38407297047912 | epot = -15.3057795655799 | etot = -14.6249037422627 +529000 ekin = 0.290839689447243 | erot = 0.397128838352394 | epot = -15.31287227009 | etot = -14.6249037422904 +530000 ekin = 0.285110822260533 | erot = 0.410322608856898 | epot = -15.3203371734496 | etot = -14.6249037423322 +531000 ekin = 0.279260366287321 | erot = 0.423400398731777 | epot = -15.3275645074024 | etot = -14.6249037423833 +532000 ekin = 0.2728357059054 | erot = 0.436076588369062 | epot = -15.3338160367096 | etot = -14.6249037424351 +533000 ekin = 0.265395406955423 | erot = 0.448061330488706 | epot = -15.3383604799205 | etot = -14.6249037424763 +534000 ekin = 0.25664035180014 | erot = 0.45909504502717 | epot = -15.3406391393241 | etot = -14.6249037424968 +535000 ekin = 0.24653363369425 | erot = 0.468982742180589 | epot = -15.3404201183648 | etot = -14.62490374249 +536000 ekin = 0.235373881374767 | erot = 0.477620282696299 | epot = -15.3378979065254 | etot = -14.6249037424543 +537000 ekin = 0.223795203401825 | erot = 0.485006039595742 | epot = -15.3337049853926 | etot = -14.624903742395 +538000 ekin = 0.212682661997717 | erot = 0.491234540507922 | epot = -15.32882094483 | etot = -14.6249037423243 +539000 ekin = 0.203011536568094 | erot = 0.496472671628212 | epot = -15.324387950454 | etot = -14.6249037422577 +540000 ekin = 0.195638496925756 | erot = 0.500922912276288 | epot = -15.3214651514142 | etot = -14.6249037422122 +541000 ekin = 0.191090437373868 | erot = 0.504781043299473 | epot = -15.3207752228743 | etot = -14.624903742201 +542000 ekin = 0.189407567632351 | erot = 0.508197267609666 | epot = -15.3225085774711 | etot = -14.6249037422291 +543000 ekin = 0.190094034780963 | erot = 0.511249275631094 | epot = -15.3262470527038 | etot = -14.6249037422917 +544000 ekin = 0.192205662500001 | erot = 0.513933300996131 | epot = -15.3310427058706 | etot = -14.6249037423745 +545000 ekin = 0.194562943958398 | erot = 0.516174993404786 | epot = -15.3356416798198 | etot = -14.6249037424566 +546000 ekin = 0.196033343259865 | erot = 0.517857026727595 | epot = -15.3387941125054 | etot = -14.624903742518 +547000 ekin = 0.195801439086576 | erot = 0.518856237019659 | epot = -15.3395614186507 | etot = -14.6249037425445 +548000 ekin = 0.193552178457624 | erot = 0.519081068513043 | epot = -15.3375369895016 | etot = -14.6249037425309 +549000 ekin = 0.189527872077782 | erot = 0.518500763845595 | epot = -15.3329323784042 | etot = -14.6249037424808 +550000 ekin = 0.18446469719282 | erot = 0.517160608016848 | epot = -15.326529047614 | etot = -14.6249037424043 +551000 ekin = 0.17944751961377 | erot = 0.515181377053922 | epot = -15.3195326389815 | etot = -14.6249037423138 +552000 ekin = 0.175731062295071 | erot = 0.512744588095586 | epot = -15.3133793926126 | etot = -14.6249037422219 +553000 ekin = 0.174564310046339 | erot = 0.510067400325356 | epot = -15.3095354525118 | etot = -14.6249037421401 +554000 ekin = 0.177036897101121 | erot = 0.507372062614127 | epot = -15.309312701793 | etot = -14.6249037420777 +555000 ekin = 0.183953653121541 | erot = 0.50485506124058 | epot = -15.3137124564044 | etot = -14.6249037420423 +556000 ekin = 0.195740677804154 | erot = 0.502660902828886 | epot = -15.3233053226714 | etot = -14.6249037420384 +557000 ekin = 0.212389174813395 | erot = 0.500864749566249 | epot = -15.3381576664467 | etot = -14.6249037420671 +558000 ekin = 0.233445020972978 | erot = 0.499466731744177 | epot = -15.3578154948427 | etot = -14.6249037421256 +559000 ekin = 0.258048678278145 | erot = 0.498398734229532 | epot = -15.381351154715 | etot = -14.6249037422073 +560000 ekin = 0.285022157939727 | erot = 0.497541950864641 | epot = -15.4074678511075 | etot = -14.6249037423031 +561000 ekin = 0.312990622171893 | erot = 0.496751658908829 | epot = -15.4346460234834 | etot = -14.6249037424027 +562000 ekin = 0.340519848730057 | erot = 0.495884310852853 | epot = -15.461307902079 | etot = -14.6249037424961 +563000 ekin = 0.366249237356341 | erot = 0.494821962715706 | epot = -15.4859749426471 | etot = -14.6249037425751 +564000 ekin = 0.389003340228864 | erot = 0.493490109026347 | epot = -15.5073971918896 | etot = -14.6249037426344 +565000 ekin = 0.407871381975787 | erot = 0.491866632343088 | epot = -15.5246417569901 | etot = -14.6249037426712 +566000 ekin = 0.422251605413063 | erot = 0.489981232303539 | epot = -15.537136580402 | etot = -14.6249037426854 +567000 ekin = 0.431863045464991 | erot = 0.487906470955931 | epot = -15.5446732590994 | etot = -14.6249037426785 +568000 ekin = 0.436733840918529 | erot = 0.485743252286281 | epot = -15.5473808358582 | etot = -14.6249037426534 +569000 ekin = 0.437172173179269 | erot = 0.483603786385196 | epot = -15.5456797021777 | etot = -14.6249037426133 +570000 ekin = 0.43372713864672 | erot = 0.48159597879343 | epot = -15.5402268600018 | etot = -14.6249037425617 +571000 ekin = 0.42714180814445 | erot = 0.479812578148079 | epot = -15.5318581287948 | etot = -14.6249037425023 +572000 ekin = 0.418294466662065 | erot = 0.478326721683348 | epot = -15.5215249307851 | etot = -14.6249037424397 +573000 ekin = 0.408121101336508 | erot = 0.477193277919927 | epot = -15.5102181216365 | etot = -14.6249037423801 +574000 ekin = 0.397514818218918 | erot = 0.476453234966625 | epot = -15.4988717955165 | etot = -14.624903742331 +575000 ekin = 0.387207144490505 | erot = 0.476137354469736 | epot = -15.4882482412605 | etot = -14.6249037423002 +576000 ekin = 0.377649119218454 | erot = 0.476266044932873 | epot = -15.4788189064457 | etot = -14.6249037422944 +577000 ekin = 0.368920817133122 | erot = 0.476844730976094 | epot = -15.4706692904255 | etot = -14.6249037423163 +578000 ekin = 0.360700785231361 | erot = 0.47785688313413 | epot = -15.4634614107286 | etot = -14.6249037423631 +579000 ekin = 0.352319179858645 | erot = 0.479258927576455 | epot = -15.4564818498607 | etot = -14.6249037424256 +580000 ekin = 0.342901425190256 | erot = 0.480981430412058 | epot = -15.4487865980916 | etot = -14.6249037424893 +581000 ekin = 0.331586894252413 | erot = 0.482939076923234 | epot = -15.4394297137118 | etot = -14.6249037425361 +582000 ekin = 0.317784488003658 | erot = 0.485048781538909 | epot = -15.427737012092 | etot = -14.6249037425495 +583000 ekin = 0.301409490235786 | erot = 0.487252029394123 | epot = -15.4135652621474 | etot = -14.6249037425175 +584000 ekin = 0.283039202393456 | erot = 0.489535511255409 | epot = -15.3974784560865 | etot = -14.6249037424376 +585000 ekin = 0.263933313486932 | erot = 0.491944128119358 | epot = -15.3807811839248 | etot = -14.6249037423185 +586000 ekin = 0.245890887800014 | erot = 0.494582820570716 | epot = -15.36537745055 | etot = -14.6249037421793 +587000 ekin = 0.230956405619767 | erot = 0.497607010278002 | epot = -15.3534671579441 | etot = -14.6249037420464 +588000 ekin = 0.221033841917334 | erot = 0.501205839010304 | epot = -15.3471434228726 | etot = -14.6249037419449 +589000 ekin = 0.217504428503198 | erot = 0.505584588307916 | epot = -15.3479927587054 | etot = -14.6249037418943 +590000 ekin = 0.220953423088802 | erot = 0.510952138425678 | epot = -15.3568093034149 | etot = -14.6249037419004 +591000 ekin = 0.231083134064877 | erot = 0.517515644130037 | epot = -15.3735025201503 | etot = -14.6249037419554 +592000 ekin = 0.246829245753809 | erot = 0.525479282586983 | epot = -15.3972122703829 | etot = -14.6249037420421 +593000 ekin = 0.266628949730648 | erot = 0.535039778666154 | epot = -15.4265724705373 | etot = -14.6249037421405 +594000 ekin = 0.288743434935948 | erot = 0.546371032865159 | epot = -15.4600182100359 | etot = -14.6249037422348 +595000 ekin = 0.311533695301854 | erot = 0.559594229359111 | epot = -15.4960316669784 | etot = -14.6249037423174 +596000 ekin = 0.333624348261494 | erot = 0.574736425374244 | epot = -15.5332645160249 | etot = -14.6249037423892 +597000 ekin = 0.353943370598259 | erot = 0.591686591895167 | epot = -15.5705337049495 | etot = -14.6249037424561 +598000 ekin = 0.371670846224399 | erot = 0.610160828223706 | epot = -15.6067354169733 | etot = -14.6249037425252 +599000 ekin = 0.386151688530232 | erot = 0.629687420924543 | epot = -15.6407428520551 | etot = -14.6249037426004 +600000 ekin = 0.396824670884392 | erot = 0.649618644309618 | epot = -15.6713470578743 | etot = -14.6249037426803 +601000 ekin = 0.403202067553724 | erot = 0.669171693344937 | epot = -15.6972775036568 | etot = -14.6249037427581 +602000 ekin = 0.404908528299605 | erot = 0.687495721385225 | epot = -15.7173079925077 | etot = -14.6249037428229 +603000 ekin = 0.401765041348441 | erot = 0.703757265562351 | epot = -15.7304260497729 | etot = -14.6249037428621 +604000 ekin = 0.393886240081566 | erot = 0.717231476889447 | epot = -15.7360214598369 | etot = -14.6249037428659 +605000 ekin = 0.381750384954784 | erot = 0.727382711583162 | epot = -15.7340368393681 | etot = -14.6249037428302 +606000 ekin = 0.366205114567235 | erot = 0.733917584159895 | epot = -15.725026441486 | etot = -14.6249037427589 +607000 ekin = 0.348389460815329 | erot = 0.736798185090343 | epot = -15.7100913885696 | etot = -14.624903742664 +608000 ekin = 0.329579787369629 | erot = 0.73621262347853 | epot = -15.6906961534103 | etot = -14.6249037425622 +609000 ekin = 0.310994196072014 | erot = 0.732511274794253 | epot = -15.6684092133371 | etot = -14.6249037424709 +610000 ekin = 0.29360483588481 | erot = 0.726125549058504 | epot = -15.644634127347 | etot = -14.6249037424037 +611000 ekin = 0.278004208602607 | erot = 0.717488389874772 | epot = -15.6203963408453 | etot = -14.624903742368 +612000 ekin = 0.264353214553523 | erot = 0.706972008379557 | epot = -15.5962289652967 | etot = -14.6249037423637 +613000 ekin = 0.252415280668682 | erot = 0.694851301360247 | epot = -15.5721703244136 | etot = -14.6249037423847 +614000 ekin = 0.241662201717183 | erot = 0.681294462599197 | epot = -15.5478604067366 | etot = -14.6249037424202 +615000 ekin = 0.231427318529533 | erot = 0.666377599991891 | epot = -15.5227086609789 | etot = -14.6249037424574 +616000 ekin = 0.221078258759054 | erot = 0.650117838828839 | epot = -15.496099840071 | etot = -14.6249037424831 +617000 ekin = 0.21018039046722 | erot = 0.632518274251072 | epot = -15.4676024072045 | etot = -14.6249037424862 +618000 ekin = 0.198621509656023 | erot = 0.613617132100535 | epot = -15.4371423842165 | etot = -14.6249037424599 +619000 ekin = 0.18667044221321 | erot = 0.593532504056809 | epot = -15.405106688674 | etot = -14.624903742404 +620000 ekin = 0.174951539061334 | erot = 0.572493952083576 | epot = -15.3723492334691 | etot = -14.6249037423242 +621000 ekin = 0.164335257151748 | erot = 0.550854196820334 | epot = -15.3400931962044 | etot = -14.6249037422324 +622000 ekin = 0.155768039681223 | erot = 0.529078173717901 | epot = -15.3097499555421 | etot = -14.6249037421429 +623000 ekin = 0.150083571178067 | erot = 0.507711807337581 | epot = -15.2826991205843 | etot = -14.6249037420687 +624000 ekin = 0.147843467415026 | erot = 0.487337070698877 | epot = -15.2600842801327 | etot = -14.6249037420188 +625000 ekin = 0.149245521580685 | erot = 0.468521842126521 | epot = -15.2426711057039 | etot = -14.6249037419967 +626000 ekin = 0.154116108891011 | erot = 0.451772481731706 | epot = -15.230792332623 | etot = -14.6249037420003 +627000 ekin = 0.161979086426243 | erot = 0.437494698740521 | epot = -15.2243775271906 | etot = -14.6249037420239 +628000 ekin = 0.172174902879429 | erot = 0.425965324893993 | epot = -15.2230439698331 | etot = -14.6249037420597 +629000 ekin = 0.183995029152745 | erot = 0.417314987668754 | epot = -15.2262137589225 | etot = -14.624903742101 +630000 ekin = 0.196798066695247 | erot = 0.411519917957055 | epot = -15.2332217267955 | etot = -14.6249037421432 +631000 ekin = 0.210082131922237 | erot = 0.408400457424511 | epot = -15.2433863315318 | etot = -14.6249037421851 +632000 ekin = 0.223500184826661 | erot = 0.407624312389748 | epot = -15.2560282394451 | etot = -14.6249037422287 +633000 ekin = 0.236818662197368 | erot = 0.40871410814115 | epot = -15.2704365126172 | etot = -14.6249037422787 +634000 ekin = 0.249833574953511 | erot = 0.411060882467202 | epot = -15.2857981997609 | etot = -14.6249037423402 +635000 ekin = 0.262270239999869 | erot = 0.413946987960319 | epot = -15.3011209703766 | etot = -14.6249037424164 +636000 ekin = 0.273700147362094 | erot = 0.41658241201687 | epot = -15.3151863018853 | etot = -14.6249037425063 +637000 ekin = 0.283507856899951 | erot = 0.418156955202178 | epot = -15.3265685547055 | etot = -14.6249037426034 +638000 ekin = 0.290930324554581 | erot = 0.417906927432974 | epot = -15.3337409946828 | etot = -14.6249037426952 +639000 ekin = 0.295171730169445 | erot = 0.415189912095163 | epot = -15.3352653850311 | etot = -14.6249037427665 +640000 ekin = 0.295573453214757 | erot = 0.409556450349425 | epot = -15.330033646366 | etot = -14.6249037428018 +641000 ekin = 0.291798784614159 | erot = 0.400805216305592 | epot = -15.3175077437094 | etot = -14.6249037427896 +642000 ekin = 0.283982821763191 | erot = 0.389009767281871 | epot = -15.2978963317709 | etot = -14.6249037427259 +643000 ekin = 0.272803834295014 | erot = 0.374510198235057 | epot = -15.2722177751454 | etot = -14.6249037426153 +644000 ekin = 0.259451287281783 | erot = 0.357870303235152 | epot = -15.242225332988 | etot = -14.6249037424711 +645000 ekin = 0.245490538509252 | erot = 0.339807577758131 | epot = -15.2102018585797 | etot = -14.6249037423123 +646000 ekin = 0.232646751226996 | erot = 0.321107525182603 | epot = -15.1786580185706 | etot = -14.624903742161 +647000 ekin = 0.22254581022401 | erot = 0.302534738054871 | epot = -15.1499842903174 | etot = -14.6249037420385 +648000 ekin = 0.216457466201459 | erot = 0.284752019408104 | epot = -15.1261132275716 | etot = -14.624903741962 +649000 ekin = 0.215087078764693 | erot = 0.268256849270417 | epot = -15.1082476699768 | etot = -14.6249037419417 +650000 ekin = 0.218457489209268 | erot = 0.253342374384922 | epot = -15.0967036055725 | etot = -14.6249037419783 +651000 ekin = 0.225910420497663 | erot = 0.240087663214968 | epot = -15.090901825775 | etot = -14.6249037420623 +652000 ekin = 0.236236377394858 | erot = 0.228379019530766 | epot = -15.0895191391013 | etot = -14.6249037421757 +653000 ekin = 0.247915496412395 | erot = 0.217959688822015 | epot = -15.0907789275287 | etot = -14.6249037422943 +654000 ekin = 0.259425494352476 | erot = 0.208500305716241 | epot = -15.0928295424619 | etot = -14.6249037423932 +655000 ekin = 0.26955455820855 | erot = 0.199677958220202 | epot = -15.0941362588805 | etot = -14.6249037424517 +656000 ekin = 0.277652649609351 | erot = 0.191249336850371 | epot = -15.0938057289177 | etot = -14.624903742458 +657000 ekin = 0.283765747905513 | erot = 0.183104207684416 | epot = -15.0917736980008 | etot = -14.6249037424109 +658000 ekin = 0.288620908153495 | erot = 0.175289536735997 | epot = -15.0888141872111 | etot = -14.6249037423216 +659000 ekin = 0.293459924910638 | erot = 0.168001027405567 | epot = -15.0863646945267 | etot = -14.6249037422105 +660000 ekin = 0.299750121924058 | erot = 0.16154591329551 | epot = -15.0861997773236 | etot = -14.624903742104 +661000 ekin = 0.30882794580118 | erot = 0.15628680849445 | epot = -15.0900184963236 | etot = -14.624903742028 +662000 ekin = 0.321550844182007 | erot = 0.152579955314563 | epot = -15.0990345414996 | etot = -14.624903742003 +663000 ekin = 0.338040404322879 | erot = 0.150721656676574 | epot = -15.1136658030369 | etot = -14.6249037420375 +664000 ekin = 0.357588696379433 | erot = 0.150913925254324 | epot = -15.1334063637592 | etot = -14.6249037421255 +665000 ekin = 0.378766116435926 | erot = 0.153254852725576 | epot = -15.1569247114086 | etot = -14.6249037422471 +666000 ekin = 0.399716130930416 | erot = 0.157752003176736 | epot = -15.1823718764813 | etot = -14.6249037423741 +667000 ekin = 0.418564373573455 | erot = 0.164350192887448 | epot = -15.2078183089391 | etot = -14.6249037424782 +668000 ekin = 0.433827740573898 | erot = 0.172960630436554 | epot = -15.2316921135493 | etot = -14.6249037425388 +669000 ekin = 0.444701001629873 | erot = 0.183478145302767 | epot = -15.2530828894839 | etot = -14.6249037425513 +670000 ekin = 0.451136418416049 | erot = 0.195778468141822 | epot = -15.2718186290842 | etot = -14.6249037425263 +671000 ekin = 0.453701004148981 | erot = 0.209695862328768 | epot = -15.2883006089635 | etot = -14.6249037424857 +672000 ekin = 0.453273827001077 | erot = 0.224990306458558 | epot = -15.3031678759134 | etot = -14.6249037424538 +673000 ekin = 0.450699702661522 | erot = 0.241319095058617 | epot = -15.3169225401686 | etot = -14.6249037424485 +674000 ekin = 0.446523488450417 | erot = 0.258227823778676 | epot = -15.3296550547043 | etot = -14.6249037424752 +675000 ekin = 0.44088962459253 | erot = 0.275170305159689 | epot = -15.3409636722772 | etot = -14.624903742525 +676000 ekin = 0.433624481153454 | erot = 0.291558306506453 | epot = -15.350086530239 | etot = -14.6249037425791 +677000 ekin = 0.424453634856828 | erot = 0.306833290383679 | epot = -15.3561906678562 | etot = -14.6249037426157 +678000 ekin = 0.41326517646593 | erot = 0.320546114279227 | epot = -15.3587150333616 | etot = -14.6249037426165 +679000 ekin = 0.400321537247193 | erot = 0.332428088763687 | epot = -15.3576533685842 | etot = -14.6249037425733 +680000 ekin = 0.386341988793522 | erot = 0.342437977068841 | epot = -15.3536837083529 | etot = -14.6249037424906 +681000 ekin = 0.372417408219175 | erot = 0.350774050474234 | epot = -15.3480952010788 | etot = -14.6249037423854 +682000 ekin = 0.35976964508921 | erot = 0.357847594354926 | epot = -15.342520981727 | etot = -14.6249037422829 +683000 ekin = 0.349419724484302 | erot = 0.364223142873746 | epot = -15.3385466095668 | etot = -14.6249037422088 +684000 ekin = 0.341867426589136 | erot = 0.370539083005818 | epot = -15.3373102517758 | etot = -14.6249037421809 +685000 ekin = 0.336892967752833 | erot = 0.37742728588017 | epot = -15.3392239958362 | etot = -14.6249037422032 +686000 ekin = 0.333560575456658 | erot = 0.385449795148896 | epot = -15.343914112869 | etot = -14.6249037422634 +687000 ekin = 0.330440845244727 | erot = 0.395064019974615 | epot = -15.3504086075565 | etot = -14.6249037423372 +688000 ekin = 0.325996654362847 | erot = 0.406617593545496 | epot = -15.3575179903034 | etot = -14.624903742395 +689000 ekin = 0.319023752377333 | erot = 0.420363991129467 | epot = -15.3642914859188 | etot = -14.624903742412 +690000 ekin = 0.309020969988424 | erot = 0.436483939357874 | epot = -15.3704086517213 | etot = -14.624903742375 +691000 ekin = 0.296388973948975 | erot = 0.455097572739774 | epot = -15.3763902889748 | etot = -14.6249037422861 +692000 ekin = 0.282408410636019 | erot = 0.476257707732204 | epot = -15.3835698605304 | etot = -14.6249037421622 +693000 ekin = 0.269008530851688 | erot = 0.499923033173812 | epot = -15.393835306056 | etot = -14.6249037420305 +694000 ekin = 0.258387685788622 | erot = 0.525918285140571 | epot = -15.4092097128506 | etot = -14.6249037419214 +695000 ekin = 0.25257627520821 | erot = 0.553894058809888 | epot = -15.43137407588 | etot = -14.6249037418619 +696000 ekin = 0.253038186235009 | erot = 0.583300660396584 | epot = -15.4612425885012 | etot = -14.6249037418696 +697000 ekin = 0.260392018277579 | erot = 0.613388418368988 | epot = -15.4986841785954 | etot = -14.6249037419489 +698000 ekin = 0.274304391463509 | erot = 0.64324187918294 | epot = -15.5424500127365 | etot = -14.6249037420901 +699000 ekin = 0.293570250406769 | erot = 0.671848180609457 | epot = -15.5903221732877 | etot = -14.6249037422715 +700000 ekin = 0.316355070233514 | erot = 0.698191700483047 | epot = -15.639450513181 | etot = -14.6249037424644 +701000 ekin = 0.340538337282332 | erot = 0.721359481466447 | epot = -15.6868015613885 | etot = -14.6249037426397 +702000 ekin = 0.364075443764615 | erot = 0.740637254695032 | epot = -15.7296164412337 | etot = -14.6249037427741 +703000 ekin = 0.385294321874606 | erot = 0.75557636945477 | epot = -15.7657744341848 | etot = -14.6249037428555 +704000 ekin = 0.40306671671928 | erot = 0.766018576887906 | epot = -15.7939890364911 | etot = -14.6249037428839 +705000 ekin = 0.416833588997184 | erot = 0.772075474100319 | epot = -15.8138128059668 | etot = -14.6249037428693 +706000 ekin = 0.426510451501955 | erot = 0.774072055032491 | epot = -15.8254862493611 | etot = -14.6249037428266 +707000 ekin = 0.432328070473605 | erot = 0.772470813770598 | epot = -15.8297026270152 | etot = -14.624903742771 +708000 ekin = 0.434671210546145 | erot = 0.767794279505844 | epot = -15.8273692327653 | etot = -14.6249037427133 +709000 ekin = 0.433963855683832 | erot = 0.760560754832635 | epot = -15.8194283531753 | etot = -14.6249037426588 +710000 ekin = 0.430621214402396 | erot = 0.751241421805773 | epot = -15.8067663788157 | etot = -14.6249037426076 +711000 ekin = 0.42506102881634 | erot = 0.740240555545717 | epot = -15.7902053269187 | etot = -14.6249037425567 +712000 ekin = 0.417748693286703 | erot = 0.727895913280697 | epot = -15.7705483490698 | etot = -14.6249037425024 +713000 ekin = 0.409245407745788 | erot = 0.714493617369859 | epot = -15.7486427675576 | etot = -14.624903742442 +714000 ekin = 0.400233112897398 | erot = 0.700290376394005 | epot = -15.7254272316667 | etot = -14.6249037423753 +715000 ekin = 0.391499218630518 | erot = 0.685535269234734 | epot = -15.7019382301705 | etot = -14.6249037423053 +716000 ekin = 0.383874653287396 | erot = 0.67048382480872 | epot = -15.6792622203348 | etot = -14.6249037422387 +717000 ekin = 0.378129665172728 | erot = 0.655399296057203 | epot = -15.6584327034143 | etot = -14.6249037421843 +718000 ekin = 0.374843116814185 | erot = 0.640539821856989 | epot = -15.640286680823 | etot = -14.6249037421519 +719000 ekin = 0.374271424141624 | erot = 0.626134666228549 | epot = -15.6253098325193 | etot = -14.6249037421492 +720000 ekin = 0.376249546442097 | erot = 0.612356169201246 | epot = -15.6135094578233 | etot = -14.62490374218 +721000 ekin = 0.380155783156075 | erot = 0.599295758360148 | epot = -15.6043552837583 | etot = -14.6249037422421 +722000 ekin = 0.38496276143876 | erot = 0.586951574249477 | epot = -15.5968180780148 | etot = -14.6249037423265 +723000 ekin = 0.389379823381561 | erot = 0.57523200329734 | epot = -15.5895155690971 | etot = -14.6249037424182 +724000 ekin = 0.392071125783968 | erot = 0.563975606696704 | epot = -15.5809504749797 | etot = -14.624903742499 +725000 ekin = 0.391913283458913 | erot = 0.552983740178136 | epot = -15.5698007661881 | etot = -14.624903742551 +726000 ekin = 0.388241956532947 | erot = 0.542058916015296 | epot = -15.5552046151089 | etot = -14.6249037425607 +727000 ekin = 0.381032991792247 | erot = 0.531040454531364 | epot = -15.5369771888453 | etot = -14.6249037425217 +728000 ekin = 0.370971903191936 | erot = 0.51982908237483 | epot = -15.5157047280045 | etot = -14.6249037424377 +729000 ekin = 0.359388263612697 | erot = 0.508395729808055 | epot = -15.4926877357429 | etot = -14.6249037423222 +730000 ekin = 0.348057580439693 | erot = 0.496773021024349 | epot = -15.4697343436589 | etot = -14.6249037421949 +731000 ekin = 0.338902689199426 | erot = 0.48503267140759 | epot = -15.4488391026866 | etot = -14.6249037420796 +732000 ekin = 0.333649662945475 | erot = 0.473255762296962 | epot = -15.4318091672413 | etot = -14.6249037419988 +733000 ekin = 0.333505576676606 | erot = 0.461504910073432 | epot = -15.4199142287184 | etot = -14.6249037419684 +734000 ekin = 0.338924758984327 | erot = 0.449807254483215 | epot = -15.4136357554618 | etot = -14.6249037419943 +735000 ekin = 0.349515468577354 | erot = 0.438154711902627 | epot = -15.412573922551 | etot = -14.624903742071 +736000 ekin = 0.364111355274983 | erot = 0.426523255164317 | epot = -15.4155383526214 | etot = -14.6249037421821 +737000 ekin = 0.380995719774913 | erot = 0.414906900972836 | epot = -15.4208063630518 | etot = -14.6249037423041 +738000 ekin = 0.398229414671756 | erot = 0.403356227833025 | epot = -15.4264893849167 | etot = -14.6249037424119 +739000 ekin = 0.41400586007365 | erot = 0.392007798568608 | epot = -15.4309174011284 | etot = -14.6249037424862 +740000 ekin = 0.426948743963044 | erot = 0.381091720704502 | epot = -15.4329442071847 | etot = -14.6249037425172 +741000 ekin = 0.436283647683231 | erot = 0.370910229391922 | epot = -15.4320976195822 | etot = -14.6249037425071 +742000 ekin = 0.441850001827036 | erot = 0.361789064611271 | epot = -15.4285428089074 | etot = -14.6249037424691 +743000 ekin = 0.443963491147379 | erot = 0.354012421291793 | epot = -15.4228796548618 | etot = -14.6249037424227 +744000 ekin = 0.443178108515845 | erot = 0.347758127978261 | epot = -15.4158399788819 | etot = -14.6249037423878 +745000 ekin = 0.440021184885117 | erot = 0.343050543545259 | epot = -15.4079754708099 | etot = -14.6249037423795 +746000 ekin = 0.434779146250806 | erot = 0.339744491074207 | epot = -15.3994273797282 | etot = -14.6249037424032 +747000 ekin = 0.427396883605164 | erot = 0.337545938413876 | epot = -15.3898465644715 | etot = -14.6249037424524 +748000 ekin = 0.417523045840964 | erot = 0.336066252171354 | epot = -15.378493040523 | etot = -14.6249037425106 +749000 ekin = 0.404692764111769 | erot = 0.334898725161342 | epot = -15.3644952318284 | etot = -14.6249037425553 +750000 ekin = 0.38859628761696 | erot = 0.333700338300268 | epot = -15.3472003684814 | etot = -14.6249037425641 +751000 ekin = 0.369348367994352 | erot = 0.332259621152217 | epot = -15.3265117316697 | etot = -14.6249037425232 +752000 ekin = 0.347662572337044 | erot = 0.330533807749388 | epot = -15.3031001225185 | etot = -14.6249037424321 +753000 ekin = 0.32485637347094 | erot = 0.328645172901279 | epot = -15.2784052886778 | etot = -14.6249037423055 +754000 ekin = 0.302664104351826 | erot = 0.326836116135493 | epot = -15.2544039626575 | etot = -14.6249037421702 +755000 ekin = 0.282898405306331 | erot = 0.32539267738901 | epot = -15.2331948247533 | etot = -14.6249037420579 +756000 ekin = 0.267052130149665 | erot = 0.324553861438981 | epot = -15.216509733585 | etot = -14.6249037419963 +757000 ekin = 0.255952872034765 | erot = 0.32442748097694 | epot = -15.2052840950137 | etot = -14.624903742002 +758000 ekin = 0.24956686325818 | erot = 0.324931841855881 | epot = -15.1994024471896 | etot = -14.6249037420755 +759000 ekin = 0.247007285742243 | erot = 0.325777353497121 | epot = -15.1976883814409 | etot = -14.6249037422016 +760000 ekin = 0.246749335490674 | erot = 0.326494279608963 | epot = -15.1981473574513 | etot = -14.6249037423517 +761000 ekin = 0.247004464362755 | erot = 0.32650345690093 | epot = -15.1984116637543 | etot = -14.6249037424906 +762000 ekin = 0.246168267682973 | erot = 0.325217160867496 | epot = -15.196289171135 | etot = -14.6249037425846 +763000 ekin = 0.243236270174414 | erot = 0.32214932288445 | epot = -15.1902893356681 | etot = -14.6249037426092 +764000 ekin = 0.238083572627797 | erot = 0.31701054114624 | epot = -15.1799978563308 | etot = -14.6249037425568 +765000 ekin = 0.231530329805837 | erot = 0.309765883620828 | epot = -15.1661999558649 | etot = -14.6249037424383 +766000 ekin = 0.225163449189513 | erot = 0.300642577937803 | epot = -15.1507097694085 | etot = -14.6249037422812 +767000 ekin = 0.22094703764136 | erot = 0.290087936283322 | epot = -15.1359387160482 | etot = -14.6249037421235 +768000 ekin = 0.220714417705591 | erot = 0.278690999515505 | epot = -15.1243091592243 | etot = -14.6249037420032 +769000 ekin = 0.225674230585282 | erot = 0.267090069999639 | epot = -15.1176680425329 | etot = -14.6249037419479 +770000 ekin = 0.236066860406118 | erot = 0.255889903618327 | epot = -15.1168605059916 | etot = -14.6249037419672 +771000 ekin = 0.251070223471381 | erot = 0.245606888556436 | epot = -15.1215808540782 | etot = -14.6249037420503 +772000 ekin = 0.268985032795184 | erot = 0.236650197272858 | epot = -15.130538972238 | etot = -14.6249037421699 +773000 ekin = 0.287649902236207 | erot = 0.229335047808925 | epot = -15.1418886923348 | etot = -14.6249037422896 +774000 ekin = 0.304971347443521 | erot = 0.223914516380439 | epot = -15.1537896061995 | etot = -14.6249037423755 +775000 ekin = 0.319422560281353 | erot = 0.220611402282044 | epot = -15.1649377049685 | etot = -14.6249037424051 +776000 ekin = 0.330375903029014 | erot = 0.219632840721417 | epot = -15.1749124861243 | etot = -14.6249037423739 +777000 ekin = 0.338182326481318 | erot = 0.221157252264488 | epot = -15.1842433210425 | etot = -14.6249037422967 +778000 ekin = 0.34398099350531 | erot = 0.22529363977163 | epot = -15.1941783754801 | etot = -14.6249037422031 +779000 ekin = 0.349294202147492 | erot = 0.232023926337254 | epot = -15.2062218706139 | etot = -14.6249037421291 +780000 ekin = 0.355517983707864 | erot = 0.241146781675322 | epot = -15.2215685074905 | etot = -14.6249037421074 +781000 ekin = 0.36344584750217 | erot = 0.25224414994015 | epot = -15.2405937395998 | etot = -14.6249037421575 +782000 ekin = 0.372957766808887 | erot = 0.264688770758124 | epot = -15.2625502798461 | etot = -14.6249037422791 +783000 ekin = 0.38296926774882 | erot = 0.277702579812121 | epot = -15.2855755900113 | etot = -14.6249037424504 +784000 ekin = 0.391670514066059 | erot = 0.290462881206425 | epot = -15.3070371379046 | etot = -14.6249037426321 +785000 ekin = 0.397003136152363 | erot = 0.302237882822127 | epot = -15.3241447617524 | etot = -14.6249037427779 +786000 ekin = 0.397244540913185 | erot = 0.312520082335045 | epot = -15.3346683660963 | etot = -14.6249037428481 +787000 ekin = 0.391525061079143 | erot = 0.321121025638669 | epot = -15.33754982954 | etot = -14.6249037428222 +788000 ekin = 0.380116514494114 | erot = 0.328198366844194 | epot = -15.3332186240437 | etot = -14.6249037427054 +789000 ekin = 0.364402868102804 | erot = 0.334204933643257 | epot = -15.323511544273 | etot = -14.6249037425269 +790000 ekin = 0.346547882835914 | erot = 0.339772664564402 | epot = -15.3112242897307 | etot = -14.6249037423304 +791000 ekin = 0.328969533926533 | erot = 0.345562661329726 | epot = -15.2994359374168 | etot = -14.6249037421606 +792000 ekin = 0.313783234687151 | erot = 0.352120250332853 | epot = -15.290807227072 | etot = -14.624903742052 +793000 ekin = 0.302371973145348 | erot = 0.359769001653092 | epot = -15.2870447168183 | etot = -14.6249037420198 +794000 ekin = 0.295192752069156 | erot = 0.368565036951925 | epot = -15.2886615310787 | etot = -14.6249037420576 +795000 ekin = 0.291854072001083 | erot = 0.378316728407065 | epot = -15.2950745425492 | etot = -14.624903742141 +796000 ekin = 0.291420477240231 | erot = 0.388659220599418 | epot = -15.3049834400759 | etot = -14.6249037422363 +797000 ekin = 0.292835767594049 | erot = 0.399160677915359 | epot = -15.3169001878201 | etot = -14.6249037423107 +798000 ekin = 0.295321690655136 | erot = 0.40942991973209 | epot = -15.3296553527312 | etot = -14.624903742344 +799000 ekin = 0.298615606685619 | erot = 0.419195269464138 | epot = -15.3427146184843 | etot = -14.6249037423346 +800000 ekin = 0.302963113079283 | erot = 0.428333265393292 | epot = -15.3562001207729 | etot = -14.6249037423003 +801000 ekin = 0.308869807419017 | erot = 0.436842111958073 | epot = -15.3706156616482 | etot = -14.6249037422711 +802000 ekin = 0.316711643346418 | erot = 0.444773620895252 | epot = -15.3863890065178 | etot = -14.6249037422762 +803000 ekin = 0.326365730602249 | erot = 0.452151664704984 | epot = -15.403421137639 | etot = -14.6249037423317 +804000 ekin = 0.337019280358016 | erot = 0.458909057451227 | epot = -15.4208320802433 | etot = -14.6249037424341 +805000 ekin = 0.347244531512768 | erot = 0.464865921886024 | epot = -15.4370141959588 | etot = -14.62490374256 +806000 ekin = 0.355321558015419 | erot = 0.469755825324061 | epot = -15.449981126015 | etot = -14.6249037426755 +807000 ekin = 0.359699244804511 | erot = 0.473288399899576 | epot = -15.457891387451 | etot = -14.6249037427469 +808000 ekin = 0.35944291943687 | erot = 0.475225772200724 | epot = -15.4595724343888 | etot = -14.6249037427512 +809000 ekin = 0.354532149711152 | erot = 0.475448148012716 | epot = -15.4548840404063 | etot = -14.6249037426824 +810000 ekin = 0.34592712151575 | erot = 0.473990365430488 | epot = -15.4448212294989 | etot = -14.6249037425527 +811000 ekin = 0.335391497319932 | erot = 0.47104235524006 | epot = -15.4313375949483 | etot = -14.6249037423883 +812000 ekin = 0.325122479809716 | erot = 0.466917662640269 | epot = -15.4169438846729 | etot = -14.624903742223 +813000 ekin = 0.317281832618796 | erot = 0.462001954841414 | epot = -15.4041875295496 | etot = -14.6249037420894 +814000 ekin = 0.313538689251802 | erot = 0.456696276151744 | epot = -15.3951387074161 | etot = -14.6249037420126 +815000 ekin = 0.314725301427551 | erot = 0.451368238943745 | epot = -15.3909972823755 | etot = -14.6249037420042 +816000 ekin = 0.320674745952841 | erot = 0.446320054204994 | epot = -15.3918985422197 | etot = -14.6249037420619 +817000 ekin = 0.330264402530169 | erot = 0.441777145070237 | epot = -15.3969452897705 | etot = -14.6249037421701 +818000 ekin = 0.341643112116294 | erot = 0.437896324121931 | epot = -15.4044431785426 | etot = -14.6249037423044 +819000 ekin = 0.352584467965985 | erot = 0.434788688971306 | epot = -15.4122768993744 | etot = -14.6249037424371 +820000 ekin = 0.360890006680584 | erot = 0.432549774287109 | epot = -15.4183435235104 | etot = -14.6249037425427 +821000 ekin = 0.364764924967109 | erot = 0.43128829359489 | epot = -15.420956961164 | etot = -14.624903742602 +822000 ekin = 0.363101323048021 | erot = 0.431144612410221 | epot = -15.419149678064 | etot = -14.6249037426058 +823000 ekin = 0.355627506071419 | erot = 0.43229307921143 | epot = -15.4128243278382 | etot = -14.6249037425554 +824000 ekin = 0.342909507999076 | erot = 0.434926118199362 | epot = -15.4027393686599 | etot = -14.6249037424615 +825000 ekin = 0.326218347990279 | erot = 0.439222871854997 | epot = -15.390344962187 | etot = -14.6249037423417 +826000 ekin = 0.307298067026364 | erot = 0.445309293137064 | epot = -15.3775111023799 | etot = -14.6249037422164 +827000 ekin = 0.288081469809457 | erot = 0.453218819733404 | epot = -15.3662040316486 | etot = -14.6249037421057 +828000 ekin = 0.270403517643933 | erot = 0.462862712071296 | epot = -15.358169971741 | etot = -14.6249037420258 +829000 ekin = 0.255756724313351 | erot = 0.474017347276038 | epot = -15.3546778135762 | etot = -14.6249037419868 +830000 ekin = 0.245120383539822 | erot = 0.48633201659407 | epot = -15.3563561421258 | etot = -14.624903741992 +831000 ekin = 0.238883956789673 | erot = 0.499357971990034 | epot = -15.3631456708166 | etot = -14.6249037420369 +832000 ekin = 0.236868645663221 | erot = 0.512595315427615 | epot = -15.3743677032019 | etot = -14.6249037421111 +833000 ekin = 0.238435989569064 | erot = 0.525550909042522 | epot = -15.3888906408114 | etot = -14.6249037421998 +834000 ekin = 0.242658569128244 | erot = 0.537797737790336 | epot = -15.405360049206 | etot = -14.6249037422874 +835000 ekin = 0.248518315376458 | erot = 0.549024910269567 | epot = -15.4224469680061 | etot = -14.62490374236 +836000 ekin = 0.255095050223297 | erot = 0.559068449138061 | epot = -15.4390672417691 | etot = -14.6249037424078 +837000 ekin = 0.261712817640754 | erot = 0.567916383627862 | epot = -15.4545329436951 | etot = -14.6249037424265 +838000 ekin = 0.268023056778799 | erot = 0.575686784519135 | epot = -15.468613583716 | etot = -14.6249037424181 +839000 ekin = 0.274018270323247 | erot = 0.582582979366575 | epot = -15.481504992079 | etot = -14.6249037423892 +840000 ekin = 0.279983100774044 | erot = 0.588834754839254 | epot = -15.493721597963 | etot = -14.6249037423497 +841000 ekin = 0.286398274628748 | erot = 0.594637024330571 | epot = -15.5059390412695 | etot = -14.6249037423102 +842000 ekin = 0.293816650983671 | erot = 0.600098453280244 | epot = -15.5188188465455 | etot = -14.6249037422816 +843000 ekin = 0.302726774569864 | erot = 0.605208920748267 | epot = -15.5328394375906 | etot = -14.6249037422725 +844000 ekin = 0.313421069061913 | erot = 0.609833296484503 | epot = -15.5481581078352 | etot = -14.6249037422888 +845000 ekin = 0.325887895395929 | erot = 0.613733577818103 | epot = -15.5645252155455 | etot = -14.6249037423314 +846000 ekin = 0.33975240096389 | erot = 0.616615984720062 | epot = -15.5812721280797 | etot = -14.6249037423957 +847000 ekin = 0.354292335350613 | erot = 0.618194079532099 | epot = -15.5973901573538 | etot = -14.624903742471 +848000 ekin = 0.368542667425734 | erot = 0.618254639141467 | epot = -15.6117010491094 | etot = -14.6249037425422 +849000 ekin = 0.381474241846711 | erot = 0.616711095272622 | epot = -15.6230890797133 | etot = -14.624903742594 +850000 ekin = 0.392198266664605 | erot = 0.613631554978577 | epot = -15.6307335642585 | etot = -14.6249037426153 +851000 ekin = 0.400129367739792 | erot = 0.609234588534973 | epot = -15.6342676988789 | etot = -14.6249037426041 +852000 ekin = 0.405049998800082 | erot = 0.603854451145949 | epot = -15.6338081925133 | etot = -14.6249037425673 +853000 ekin = 0.407056563943438 | erot = 0.597885334647268 | epot = -15.6298456411094 | etot = -14.6249037425187 +854000 ekin = 0.406415158940066 | erot = 0.591718979209663 | epot = -15.623037880623 | etot = -14.6249037424732 +855000 ekin = 0.403390043513582 | erot = 0.585690332508252 | epot = -15.6139841184641 | etot = -14.6249037424422 +856000 ekin = 0.398116166002876 | erot = 0.580042463524147 | epot = -15.6030623719562 | etot = -14.6249037424292 +857000 ekin = 0.39056801615961 | erot = 0.574915889724005 | epot = -15.5903876483121 | etot = -14.6249037424285 +858000 ekin = 0.380638245095305 | erot = 0.570361176879803 | epot = -15.5759031644036 | etot = -14.6249037424285 +859000 ekin = 0.368297168913566 | erot = 0.566367903414504 | epot = -15.5595688147431 | etot = -14.624903742415 +860000 ekin = 0.353771484485059 | erot = 0.56289933566622 | epot = -15.5415745625294 | etot = -14.6249037423781 +861000 ekin = 0.33766818907467 | erot = 0.559921190515333 | epot = -15.5224931219057 | etot = -14.6249037423157 +862000 ekin = 0.320982687533336 | erot = 0.557415114411014 | epot = -15.5033015441806 | etot = -14.6249037422363 +863000 ekin = 0.304965814690107 | erot = 0.555372641471618 | epot = -15.485242198319 | etot = -14.6249037421573 +864000 ekin = 0.290872653002407 | erot = 0.5537720825734 | epot = -15.4695484776756 | etot = -14.6249037420998 +865000 ekin = 0.27966077424891 | erot = 0.552546988654679 | epot = -15.4571115049861 | etot = -14.6249037420825 +866000 ekin = 0.271730646598884 | erot = 0.551558423385933 | epot = -15.4481928120997 | etot = -14.6249037421148 +867000 ekin = 0.266795961580335 | erot = 0.550582916185739 | epot = -15.442282619959 | etot = -14.6249037421929 +868000 ekin = 0.263936467175558 | erot = 0.549323573879739 | epot = -15.4381637833552 | etot = -14.6249037422999 +869000 ekin = 0.261831470221842 | erot = 0.547444696243082 | epot = -15.4341799088743 | etot = -14.6249037424094 +870000 ekin = 0.259116433169414 | erot = 0.544622620095275 | epot = -15.4286427957584 | etot = -14.6249037424937 +871000 ekin = 0.254766113418661 | erot = 0.540599894777671 | epot = -15.4202697507265 | etot = -14.6249037425302 +872000 ekin = 0.248397230691804 | erot = 0.535228153627548 | epot = -15.4085291268285 | etot = -14.6249037425092 +873000 ekin = 0.240403953826285 | erot = 0.528487826572583 | epot = -15.3937955228344 | etot = -14.6249037424355 +874000 ekin = 0.231884125783745 | erot = 0.520479317821078 | epot = -15.3772671859334 | etot = -14.6249037423285 +875000 ekin = 0.224371090313998 | erot = 0.511388489700788 | epot = -15.3606633222313 | etot = -14.6249037422165 +876000 ekin = 0.219440883380304 | erot = 0.501436812694108 | epot = -15.3457814382033 | etot = -14.6249037421289 +877000 ekin = 0.218302972736541 | erot = 0.490831150818269 | epot = -15.3340378656425 | etot = -14.6249037420877 +878000 ekin = 0.221492456263516 | erot = 0.479728387736696 | epot = -15.3261245861012 | etot = -14.624903742101 +879000 ekin = 0.228756262275047 | erot = 0.468225594693746 | epot = -15.3218855991288 | etot = -14.62490374216 +880000 ekin = 0.23916916008879 | erot = 0.456378166082174 | epot = -15.3204510684128 | etot = -14.6249037422418 +881000 ekin = 0.251443176614632 | erot = 0.444238659513065 | epot = -15.3205855784454 | etot = -14.6249037423177 +882000 ekin = 0.264330844663881 | erot = 0.43190128969608 | epot = -15.3211358767216 | etot = -14.6249037423616 +883000 ekin = 0.276992343361879 | erot = 0.419534292632584 | epot = -15.3214303783539 | etot = -14.6249037423594 +884000 ekin = 0.289210952362963 | erot = 0.407386172192775 | epot = -15.3215008668683 | etot = -14.6249037423126 +885000 ekin = 0.301394205511005 | erot = 0.395760928443894 | epot = -15.3220588761927 | etot = -14.6249037422378 +886000 ekin = 0.31436859920589 | erot = 0.384968165379889 | epot = -15.3242405067469 | etot = -14.6249037421611 +887000 ekin = 0.329038341775477 | erot = 0.375262338090619 | epot = -15.3292044219764 | etot = -14.6249037421103 +888000 ekin = 0.346015111155314 | erot = 0.366788650328168 | epot = -15.3377075035892 | etot = -14.6249037421057 +889000 ekin = 0.365329693883282 | erot = 0.35955094737734 | epot = -15.3497843834164 | etot = -14.6249037421558 +890000 ekin = 0.386310696216818 | erot = 0.353410826838142 | epot = -15.3646252653079 | etot = -14.6249037422529 +891000 ekin = 0.407668087054666 | erot = 0.348119126036796 | epot = -15.3806909554674 | etot = -14.6249037423759 +892000 ekin = 0.427761236102702 | erot = 0.343372786942168 | epot = -15.396037765541 | etot = -14.6249037424962 +893000 ekin = 0.444977236018704 | erot = 0.338883525692821 | epot = -15.4087645042964 | etot = -14.6249037425849 +894000 ekin = 0.458112158679596 | erot = 0.334441343917346 | epot = -15.4174572452184 | etot = -14.6249037426214 +895000 ekin = 0.466648008330968 | erot = 0.329956933565266 | epot = -15.4215086844955 | etot = -14.6249037425992 +896000 ekin = 0.470850232518833 | erot = 0.325472374552695 | epot = -15.421226349598 | etot = -14.6249037425264 +897000 ekin = 0.471664510487189 | erot = 0.321137893833246 | epot = -15.4177061467443 | etot = -14.6249037424239 +898000 ekin = 0.470447771985121 | erot = 0.31716128210791 | epot = -15.4125127964118 | etot = -14.6249037423187 +899000 ekin = 0.468609320535131 | erot = 0.31374324783162 | epot = -15.4072563106044 | etot = -14.6249037422377 +900000 ekin = 0.467255363896452 | erot = 0.311015004595572 | epot = -15.4031741106926 | etot = -14.6249037422006 +901000 ekin = 0.466923299456765 | erot = 0.308993431077939 | epot = -15.4008204727507 | etot = -14.624903742216 +902000 ekin = 0.467466399705909 | erot = 0.307564919774022 | epot = -15.3999350617589 | etot = -14.624903742279 +903000 ekin = 0.468112799245423 | erot = 0.30650258938551 | epot = -15.3995191310034 | etot = -14.6249037423724 +904000 ekin = 0.467682260081114 | erot = 0.305513914729626 | epot = -15.3980999172821 | etot = -14.6249037424714 +905000 ekin = 0.464906903208319 | erot = 0.304308207539406 | epot = -15.3941188532968 | etot = -14.6249037425491 +906000 ekin = 0.458775313350499 | erot = 0.302667437698498 | epot = -15.3863464936332 | etot = -14.6249037425842 +907000 ekin = 0.448811106797387 | erot = 0.300501710925559 | epot = -15.3742165602889 | etot = -14.624903742566 +908000 ekin = 0.435212888278633 | erot = 0.297873922704189 | epot = -15.3579905534804 | etot = -14.6249037424975 +909000 ekin = 0.418821166579361 | erot = 0.294986492955396 | epot = -15.3387114019291 | etot = -14.6249037423944 +910000 ekin = 0.400928155652502 | erot = 0.292134043124591 | epot = -15.3179659410567 | etot = -14.6249037422796 +911000 ekin = 0.38299073131904 | erot = 0.289635345607532 | epot = -15.2975298191036 | etot = -14.624903742177 +912000 ekin = 0.366329155570265 | erot = 0.287762457046 | epot = -15.2789953547218 | etot = -14.6249037421055 +913000 ekin = 0.351888443631644 | erot = 0.286683662572436 | epot = -15.263475848279 | etot = -14.6249037420749 +914000 ekin = 0.340111462795988 | erot = 0.286431278414276 | epot = -15.2514464832956 | etot = -14.6249037420854 +915000 ekin = 0.330936398540546 | erot = 0.286898247266849 | epot = -15.2427383879358 | etot = -14.6249037421284 +916000 ekin = 0.32389927160205 | erot = 0.287861143478129 | epot = -15.2366641572708 | etot = -14.6249037421907 +917000 ekin = 0.318302399047882 | erot = 0.289022784864801 | epot = -15.2322289261694 | etot = -14.6249037422567 +918000 ekin = 0.313403328232211 | erot = 0.290065205370544 | epot = -15.2283722759156 | etot = -14.6249037423128 +919000 ekin = 0.308582994047746 | erot = 0.290702987753655 | epot = -15.2241897241503 | etot = -14.6249037423489 +920000 ekin = 0.303462620955297 | erot = 0.290727692024701 | epot = -15.2190940553404 | etot = -14.6249037423604 +921000 ekin = 0.297952758523176 | erot = 0.290036267627134 | epot = -15.2128927684984 | etot = -14.624903742348 +922000 ekin = 0.292232329167479 | erot = 0.288639696922892 | epot = -15.2057757684081 | etot = -14.6249037423177 +923000 ekin = 0.286668877938219 | erot = 0.286652137103033 | epot = -15.1982247573198 | etot = -14.6249037422785 +924000 ekin = 0.281701868658443 | erot = 0.284264668755385 | epot = -15.1908702796542 | etot = -14.6249037422404 +925000 ekin = 0.277717553237889 | erot = 0.281710557644916 | epot = -15.1843318530949 | etot = -14.6249037422121 +926000 ekin = 0.274945509179126 | erot = 0.279230091666523 | epot = -15.1790793430443 | etot = -14.6249037421987 +927000 ekin = 0.273402631519641 | erot = 0.277042382113033 | epot = -15.1753487558335 | etot = -14.6249037422009 +928000 ekin = 0.272900230271313 | erot = 0.27532923254522 | epot = -15.1731332050308 | etot = -14.6249037422143 +929000 ekin = 0.273115271900815 | erot = 0.274232799537056 | epot = -15.1722518136686 | etot = -14.6249037422307 +930000 ekin = 0.273710515355576 | erot = 0.273865029643896 | epot = -15.1724792872395 | etot = -14.6249037422401 +931000 ekin = 0.274474107139751 | erot = 0.274323617228769 | epot = -15.1737014666023 | etot = -14.6249037422338 +932000 ekin = 0.275440857683152 | erot = 0.275707340216854 | epot = -15.176051940107 | etot = -14.624903742207 +933000 ekin = 0.276957575781874 | erot = 0.278123705988361 | epot = -15.1799850239313 | etot = -14.6249037421611 +934000 ekin = 0.279664435383878 | erot = 0.281683992543418 | epot = -15.1862521700318 | etot = -14.6249037421045 +935000 ekin = 0.284382433296915 | erot = 0.286484503522641 | epot = -15.1957706788708 | etot = -14.6249037420512 +936000 ekin = 0.291920557579979 | erot = 0.292577187598074 | epot = -15.2094014871964 | etot = -14.6249037420184 +937000 ekin = 0.302840159169775 | erot = 0.299936553990588 | epot = -15.2276804551825 | etot = -14.6249037420221 +938000 ekin = 0.317231541763407 | erot = 0.308432066638773 | epot = -15.2505673504752 | etot = -14.6249037420731 +939000 ekin = 0.334562734704664 | erot = 0.317815317270636 | epot = -15.2772817941479 | etot = -14.6249037421726 +940000 ekin = 0.353649521805238 | erot = 0.327729086105133 | epot = -15.3062823502217 | etot = -14.6249037423114 +941000 ekin = 0.372770367646981 | erot = 0.337741122003566 | epot = -15.3354152321204 | etot = -14.6249037424699 +942000 ekin = 0.389915662531947 | erot = 0.347399749799135 | epot = -15.3622191549531 | etot = -14.6249037426221 +943000 ekin = 0.403126345739486 | erot = 0.356302369934052 | epot = -15.3843324584141 | etot = -14.6249037427406 +944000 ekin = 0.410851754406517 | erot = 0.364163156178947 | epot = -15.3999186533885 | etot = -14.624903742803 +945000 ekin = 0.412247920960694 | erot = 0.370864511414574 | epot = -15.4080161751724 | etot = -14.6249037427972 +946000 ekin = 0.407348747780355 | erot = 0.376479254457633 | epot = -15.4087317449614 | etot = -14.6249037427235 +947000 ekin = 0.397071124217177 | erot = 0.381256899558804 | epot = -15.4032317663713 | etot = -14.6249037425953 +948000 ekin = 0.383053455726579 | erot = 0.385576026491136 | epot = -15.3935332246539 | etot = -14.6249037424362 +949000 ekin = 0.367364810070546 | erot = 0.389872987609663 | epot = -15.382141539954 | etot = -14.6249037422738 +950000 ekin = 0.352149150211141 | erot = 0.394562514443112 | epot = -15.371615406789 | etot = -14.6249037421348 +951000 ekin = 0.339280178143099 | erot = 0.399966938641359 | epot = -15.3641508588234 | etot = -14.6249037420389 +952000 ekin = 0.330096120379237 | erot = 0.406268489131811 | epot = -15.3612683515071 | etot = -14.6249037419961 +953000 ekin = 0.325261831669684 | erot = 0.413492937870729 | epot = -15.3636585115451 | etot = -14.6249037420047 +954000 ekin = 0.324774911929383 | erot = 0.421526046053159 | epot = -15.3712047000361 | etot = -14.6249037420535 +955000 ekin = 0.328098170459405 | erot = 0.43015685816017 | epot = -15.3831587707447 | etot = -14.6249037421252 +956000 ekin = 0.334370903123805 | erot = 0.439135698166764 | epot = -15.3984103434923 | etot = -14.6249037422018 +957000 ekin = 0.342633913360331 | erot = 0.448231239799098 | epot = -15.415768895429 | etot = -14.6249037422696 +958000 ekin = 0.352004139469646 | erot = 0.457271615167415 | epot = -15.4341794969597 | etot = -14.6249037423226 +959000 ekin = 0.361755395785228 | erot = 0.466159587643494 | epot = -15.4528187257923 | etot = -14.6249037423635 +960000 ekin = 0.371296348402955 | erot = 0.474860087932416 | epot = -15.4710601787363 | etot = -14.6249037424009 +961000 ekin = 0.380073790912418 | erot = 0.483367158174937 | epot = -15.4883446915324 | etot = -14.624903742445 +962000 ekin = 0.387455548950117 | erot = 0.491663490520803 | epot = -15.5040227819739 | etot = -14.624903742503 +963000 ekin = 0.392654097311874 | erot = 0.49968729563245 | epot = -15.5172451355191 | etot = -14.6249037425748 +964000 ekin = 0.394737939559185 | erot = 0.507318071995981 | epot = -15.5269597542072 | etot = -14.624903742652 +965000 ekin = 0.392748486467115 | erot = 0.514386334667554 | epot = -15.5320385638537 | etot = -14.6249037427191 +966000 ekin = 0.38590547325284 | erot = 0.520705106527849 | epot = -15.5315143225377 | etot = -14.624903742757 +967000 ekin = 0.373852021645421 | erot = 0.526114369234909 | epot = -15.5248701336288 | etot = -14.6249037427485 +968000 ekin = 0.356869417135994 | erot = 0.530525868585158 | epot = -15.5122990284054 | etot = -14.6249037426842 +969000 ekin = 0.335986889834556 | erot = 0.533955228284217 | epot = -15.4948458606857 | etot = -14.624903742567 +970000 ekin = 0.312927788672648 | erot = 0.536531428461786 | epot = -15.4743629595477 | etot = -14.6249037424133 +971000 ekin = 0.289872105907182 | erot = 0.538479668129509 | epot = -15.4532555162878 | etot = -14.6249037422511 +972000 ekin = 0.269070232407033 | erot = 0.540080898361602 | epot = -15.4340548728818 | etot = -14.6249037421131 +973000 ekin = 0.252397022945933 | erot = 0.54161782723094 | epot = -15.4189185922051 | etot = -14.6249037420282 +974000 ekin = 0.240964852823081 | erot = 0.543321042152107 | epot = -15.4091896369882 | etot = -14.624903742013 +975000 ekin = 0.23490216482483 | erot = 0.545328986458791 | epot = -15.4051348933517 | etot = -14.6249037420681 +976000 ekin = 0.233353466622718 | erot = 0.547671994180028 | epot = -15.4059292029808 | etot = -14.624903742178 +977000 ekin = 0.23469220109011 | erot = 0.550284513867316 | epot = -15.4098804572738 | etot = -14.6249037423163 +978000 ekin = 0.236887903181319 | erot = 0.553043053342949 | epot = -15.4148346989756 | etot = -14.6249037424513 +979000 ekin = 0.237945797132614 | erot = 0.555821040963938 | epot = -15.4186705806485 | etot = -14.624903742552 +980000 ekin = 0.236334546964098 | erot = 0.558547250125554 | epot = -15.4197855396836 | etot = -14.624903742594 +981000 ekin = 0.231322843924842 | erot = 0.561252158433111 | epot = -15.4174787449233 | etot = -14.6249037425653 +982000 ekin = 0.223154169545187 | erot = 0.564087592075058 | epot = -15.4121455040898 | etot = -14.6249037424696 +983000 ekin = 0.213008719539848 | erot = 0.567310103887051 | epot = -15.405222565754 | etot = -14.6249037423271 +984000 ekin = 0.202740628548823 | erot = 0.571227590062905 | epot = -15.3988719607832 | etot = -14.6249037421715 +985000 ekin = 0.19443566515497 | erot = 0.576119771488149 | epot = -15.395459178685 | etot = -14.6249037420419 +986000 ekin = 0.189894304519326 | erot = 0.582152858152867 | epot = -15.3969509046438 | etot = -14.6249037419716 +987000 ekin = 0.190182835425093 | erot = 0.589313613953994 | epot = -15.4044001913574 | etot = -14.6249037419783 +988000 ekin = 0.195390213187501 | erot = 0.597385005524193 | epot = -15.4176789607687 | etot = -14.624903742057 +989000 ekin = 0.204671362362471 | erot = 0.605974905403898 | epot = -15.4355500099488 | etot = -14.6249037421824 +990000 ekin = 0.216563394578787 | erot = 0.614593273597699 | epot = -15.4560604104926 | etot = -14.6249037423161 +991000 ekin = 0.229465191862139 | erot = 0.622757127490779 | epot = -15.4771260617733 | etot = -14.6249037424204 +992000 ekin = 0.242114271128949 | erot = 0.630092599917091 | epot = -15.4971106135164 | etot = -14.6249037424704 +993000 ekin = 0.253902581480084 | erot = 0.636403793831659 | epot = -15.5152101177729 | etot = -14.6249037424612 +994000 ekin = 0.264939510335902 | erot = 0.641689105048086 | epot = -15.5315323577919 | etot = -14.6249037424079 +995000 ekin = 0.275864888579236 | erot = 0.646102898208602 | epot = -15.5468715291263 | etot = -14.6249037423384 +996000 ekin = 0.287497820770256 | erot = 0.649877086441226 | epot = -15.5622786494954 | etot = -14.6249037422839 +997000 ekin = 0.300450307467438 | erot = 0.65322742357329 | epot = -15.5785814733092 | etot = -14.6249037422685 +998000 ekin = 0.314829914377602 | erot = 0.656270894957618 | epot = -15.5960045516385 | etot = -14.6249037423033 +999000 ekin = 0.330110494517114 | erot = 0.658973630822449 | epot = -15.6139878677246 | etot = -14.624903742385 +1000000 ekin = 0.345190458650495 | erot = 0.661138339466907 | epot = -15.6312325406154 | etot = -14.624903742498 + 1000000 0.025569664 -1.5839232 0.020799898 -1.5286042 -3.5789082e-06 +Loop time of 20.5464 on 1 procs for 1000000 steps with 10 atoms + +Performance: 42051.215 tau/day, 48670.388 timesteps/s +98.3% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 16.716 | 16.716 | 16.716 | 0.0 | 81.36 +Bond | 0.6285 | 0.6285 | 0.6285 | 0.0 | 3.06 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.187 | 0.187 | 0.187 | 0.0 | 0.91 +Output | 6e-06 | 6e-06 | 6e-06 | 0.0 | 0.00 +Modify | 2.7186 | 2.7186 | 2.7186 | 0.0 | 13.23 +Other | | 0.2965 | | | 1.44 + +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: 45 ave 45 max 45 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 45 +Ave neighs/atom = 4.5 +Ave special neighs/atom = 3.6 +Neighbor list builds = 0 +Dangerous builds = 0 + +#write_restart config.${number}.* +Total wall time: 0:00:20 diff --git a/examples/USER/cgdna/examples/oxDNA2/duplex3/log.18Jun19.duplex3.g++.4 b/examples/USER/cgdna/examples/oxDNA2/duplex3/log.18Jun19.duplex3.g++.4 new file mode 100644 index 0000000000..60722d1063 --- /dev/null +++ b/examples/USER/cgdna/examples/oxDNA2/duplex3/log.18Jun19.duplex3.g++.4 @@ -0,0 +1,1172 @@ +LAMMPS (18 Jun 2019) +variable number equal 1 +variable ofreq equal 1000 +variable efreq equal 1000 +variable T equal 0.1 + +units lj + +dimension 3 + +newton off + +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.duplex3 + orthogonal box = (-20 -20 -20) to (20 20 20) + 1 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 + special bonds CPU = 0.000189 secs + read_data CPU = 0.003302 secs + +set atom * mass 1.0 + 10 settings made for mass + +group all type 1 4 +10 atoms in group all + +# oxDNA bond interactions - FENE backbone +bond_style oxdna2/fene +bond_coeff * 2.0 0.25 0.7564 + +# oxDNA pair interactions +pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh +pair_coeff * * oxdna2/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 +pair_coeff * * oxdna2/stk seqdep ${T} 1.3523 2.6717 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 * * oxdna2/stk seqdep 0.1 1.3523 2.6717 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 * * oxdna2/hbond seqdep 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 oxdna2/hbond seqdep 1.0678 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 oxdna2/hbond seqdep 1.0678 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 * * oxdna2/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 * * oxdna2/coaxstk 58.5 0.4 0.6 0.22 0.58 2.0 2.891592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 40.0 3.116592653589793 +pair_coeff * * oxdna2/dh ${T} 1.0 0.815 +pair_coeff * * oxdna2/dh 0.1 1.0 0.815 + +# NVE ensemble +fix 1 all nve/dot +#fix 1 all nve/dotc/langevin ${T} ${T} 0.03 457145 angmom 10 +#fix 1 all nve/asphere +#fix 2 all langevin ${T} ${T} 0.03 457145 angmom 10 + +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 = ${etot}" screen yes +fix 5 all print 1000 "$(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_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 = 2.6274 + ghost atom cutoff = 2.6274 + binsize = 1.3137, bins = 31 31 31 + 6 neighbor lists, perpetual/occasional/extra = 6 0 0 + (1) pair oxdna2/excv, perpetual + attributes: half, newton off + pair build: half/bin/newtoff + stencil: half/bin/3d/newtoff + bin: standard + (2) pair oxdna2/stk, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (3) pair oxdna2/hbond, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (4) pair oxdna2/xstk, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (5) pair oxdna2/coaxstk, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (6) pair oxdna2/dh, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 7.652 | 7.834 | 8.016 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0 -1.4720158 0.009525411 -1.4624904 3.1370518e-06 +1000 ekin = 0.00366431201929595 | erot = 0.00193726360268106 | epot = -14.630505317301 | etot = -14.624903741679 +2000 ekin = 0.0144775076075461 | erot = 0.00770914672939826 | epot = -14.6470903960565 | etot = -14.6249037417196 +3000 ekin = 0.0319122186081537 | erot = 0.017197232864929 | epot = -14.6740131932573 | etot = -14.6249037417842 +4000 ekin = 0.055128304350968 | erot = 0.0302085305548261 | epot = -14.7102405767754 | etot = -14.6249037418696 +5000 ekin = 0.0830285165715777 | erot = 0.0464820547542036 | epot = -14.7544143132963 | etot = -14.6249037419705 +6000 ekin = 0.11433112154675 | erot = 0.0656980211282502 | epot = -14.8049328847556 | etot = -14.6249037420806 +7000 ekin = 0.14765386656188 | erot = 0.0874894888755877 | epot = -14.8600470976311 | etot = -14.6249037421936 +8000 ekin = 0.18160209956019 | erot = 0.111456095727761 | epot = -14.9179619375912 | etot = -14.6249037423032 +9000 ekin = 0.214852894725897 | erot = 0.137179311245239 | epot = -14.9769359483746 | etot = -14.6249037424035 +10000 ekin = 0.246227151956005 | erot = 0.164238435218469 | epot = -15.0353693296649 | etot = -14.6249037424904 +11000 ekin = 0.274743080419017 | erot = 0.192226420003323 | epot = -15.091873242983 | etot = -14.6249037425607 +12000 ekin = 0.299647141765663 | erot = 0.220764512146746 | epot = -15.1453153965252 | etot = -14.6249037426128 +13000 ekin = 0.320421918860927 | erot = 0.249514690530647 | epot = -15.1948403520386 | etot = -14.624903742647 +14000 ekin = 0.336773734884323 | erot = 0.278188933730603 | epot = -15.2398664112794 | etot = -14.6249037426645 +15000 ekin = 0.34860541376287 | erot = 0.306554508009539 | epot = -15.2800636644399 | etot = -14.6249037426675 +16000 ekin = 0.355980829097832 | erot = 0.334434770083873 | epot = -15.3153193418403 | etot = -14.6249037426586 +17000 ekin = 0.359087701059401 | erot = 0.361705441666651 | epot = -15.3456968853665 | etot = -14.6249037426405 +18000 ekin = 0.358203710992248 | erot = 0.388286889516457 | epot = -15.3713943431244 | etot = -14.6249037426157 +19000 ekin = 0.353668912555266 | erot = 0.414133518537258 | epot = -15.3927061736789 | etot = -14.6249037425864 +20000 ekin = 0.345865220775347 | erot = 0.439221805285588 | epot = -15.4099907686155 | etot = -14.6249037425546 +21000 ekin = 0.335201981146553 | erot = 0.463538642606666 | epot = -15.423644366275 | etot = -14.6249037425218 +22000 ekin = 0.322105588835009 | erot = 0.487071492273222 | epot = -15.4340808235974 | etot = -14.6249037424892 +23000 ekin = 0.307010918596293 | erot = 0.509801406229522 | epot = -15.4417160672835 | etot = -14.6249037424577 +24000 ekin = 0.290352786033317 | erot = 0.53169940050183 | epot = -15.4469559289633 | etot = -14.6249037424281 +25000 ekin = 0.272556500902201 | erot = 0.552726088759337 | epot = -15.4501863320625 | etot = -14.624903742401 +26000 ekin = 0.254027484079225 | erot = 0.572834017299149 | epot = -15.451765243755 | etot = -14.6249037423766 +27000 ekin = 0.235140665216512 | erot = 0.591971851501351 | epot = -15.4520162590732 | etot = -14.6249037423553 +28000 ekin = 0.216230835846381 | erot = 0.610089455964456 | epot = -15.4512240341482 | etot = -14.6249037423373 +29000 ekin = 0.197585285158732 | erot = 0.627142960082751 | epot = -15.4496319875638 | etot = -14.6249037423223 +30000 ekin = 0.179439940173485 | erot = 0.643099062793524 | epot = -15.4474427452772 | etot = -14.6249037423102 +31000 ekin = 0.161979935826275 | erot = 0.657938056392414 | epot = -15.4448217345188 | etot = -14.6249037423001 +32000 ekin = 0.145345108983154 | erot = 0.671655297434073 | epot = -15.4419041487088 | etot = -14.6249037422916 +33000 ekin = 0.129640400345301 | erot = 0.684261083518649 | epot = -15.4388052261477 | etot = -14.6249037422838 +34000 ekin = 0.114950474500096 | erot = 0.695779112936577 | epot = -15.4356333297123 | etot = -14.6249037422756 +35000 ekin = 0.101357103460395 | erot = 0.706243888527945 | epot = -15.4325047342545 | etot = -14.6249037422661 +36000 ekin = 0.0889576334571495 | erot = 0.715697403164658 | epot = -15.4295587788764 | etot = -14.6249037422546 +37000 ekin = 0.0778817390290869 | erot = 0.724185638635694 | epot = -15.4269711199052 | etot = -14.6249037422404 +38000 ekin = 0.0683037091548152 | erot = 0.731755309647459 | epot = -15.4249627610255 | etot = -14.6249037422232 +39000 ekin = 0.0604476327394574 | erot = 0.738451228922887 | epot = -15.4238026038658 | etot = -14.6249037422035 +40000 ekin = 0.0545835914676698 | erot = 0.744314557682062 | epot = -15.4238018913317 | etot = -14.624903742182 +41000 ekin = 0.0510142787133431 | erot = 0.749382063190686 | epot = -15.425300084064 | etot = -14.6249037421599 +42000 ekin = 0.0500531571157122 | erot = 0.753686350478873 | epot = -15.4286432497339 | etot = -14.6249037421393 +43000 ekin = 0.0519969858277791 | erot = 0.757256889238925 | epot = -15.4341576171884 | etot = -14.6249037421217 +44000 ekin = 0.0570968352183795 | erot = 0.760121540481331 | epot = -15.4421221178083 | etot = -14.6249037421086 +45000 ekin = 0.0655321553469052 | erot = 0.762308219230389 | epot = -15.4527441166787 | etot = -14.6249037421014 +46000 ekin = 0.077391880036667 | erot = 0.763846321567477 | epot = -15.4661419437046 | etot = -14.6249037421005 +47000 ekin = 0.0926650518886644 | erot = 0.764767599959881 | epot = -15.4823363939543 | etot = -14.6249037421058 +48000 ekin = 0.111241466890937 | erot = 0.765106283689481 | epot = -15.5012514926974 | etot = -14.624903742117 +49000 ekin = 0.132920935183018 | erot = 0.764898395951864 | epot = -15.5227230732682 | etot = -14.6249037421333 +50000 ekin = 0.157428432862217 | erot = 0.764180392178735 | epot = -15.5465125671948 | etot = -14.6249037421538 +51000 ekin = 0.184431879186323 | erot = 0.762987403181098 | epot = -15.572323024545 | etot = -14.6249037421776 +52000 ekin = 0.213559336999553 | erot = 0.761351471408863 | epot = -15.5998145506122 | etot = -14.6249037422038 +53000 ekin = 0.244412677541706 | erot = 0.759300175100794 | epot = -15.6286165948746 | etot = -14.6249037422321 +54000 ekin = 0.276574826726782 | erot = 0.756855909735936 | epot = -15.6583344787253 | etot = -14.6249037422625 +55000 ekin = 0.309607708697251 | erot = 0.754035838659022 | epot = -15.6885472896524 | etot = -14.6249037422961 +56000 ekin = 0.343038597242195 | erot = 0.750852192167276 | epot = -15.7187945317442 | etot = -14.6249037423347 +57000 ekin = 0.376334705011675 | erot = 0.747312289063632 | epot = -15.748550736456 | etot = -14.6249037423806 +58000 ekin = 0.408870193943514 | erot = 0.743417624903406 | epot = -15.7771915612831 | etot = -14.6249037424361 +59000 ekin = 0.439895666476151 | erot = 0.739161690570044 | epot = -15.8039610995489 | etot = -14.6249037425027 +60000 ekin = 0.468524372325882 | erot = 0.734526514748492 | epot = -15.8279546296535 | etot = -14.6249037425791 +61000 ekin = 0.493750804630977 | erot = 0.729479048549992 | epot = -15.8481335958426 | etot = -14.6249037426617 +62000 ekin = 0.514511417905742 | erot = 0.723968952962828 | epot = -15.8633841136118 | etot = -14.6249037427432 +63000 ekin = 0.529785687820863 | erot = 0.717929490923054 | epot = -15.8726189215585 | etot = -14.6249037428146 +64000 ekin = 0.538722043350041 | erot = 0.711282639869802 | epot = -15.8749084260858 | etot = -14.624903742866 +65000 ekin = 0.540763046401972 | erot = 0.703948378732391 | epot = -15.8696151680244 | etot = -14.62490374289 +66000 ekin = 0.535742115227036 | erot = 0.695856780686584 | epot = -15.8565026387959 | etot = -14.6249037428823 +67000 ekin = 0.523930969354304 | erot = 0.68696057843429 | epot = -15.8357952906313 | etot = -14.6249037428428 +68000 ekin = 0.506029704478312 | erot = 0.677245632039928 | epot = -15.8081790792934 | etot = -14.6249037427752 +69000 ekin = 0.483104826200259 | erot = 0.666737270644213 | epot = -15.7747458395309 | etot = -14.6249037426864 +70000 ekin = 0.456490218293525 | erot = 0.655501536742973 | epot = -15.7368954976211 | etot = -14.6249037425846 +71000 ekin = 0.427669918862827 | erot = 0.643641521525979 | epot = -15.696215182867 | etot = -14.6249037424782 +72000 ekin = 0.398160338931837 | erot = 0.631289876690699 | epot = -15.6543539579978 | etot = -14.6249037423753 +73000 ekin = 0.369405258277091 | erot = 0.618599034382457 | epot = -15.6129080349413 | etot = -14.6249037422818 +74000 ekin = 0.342691749042478 | erot = 0.605730669564096 | epot = -15.573326160809 | etot = -14.6249037422024 +75000 ekin = 0.319090526807116 | erot = 0.592845634905565 | epot = -15.5368399038526 | etot = -14.6249037421399 +76000 ekin = 0.299420611427649 | erot = 0.580095163563256 | epot = -15.5044195170865 | etot = -14.6249037420956 +77000 ekin = 0.284235504575202 | erot = 0.567613716752232 | epot = -15.476752963397 | etot = -14.6249037420696 +78000 ekin = 0.273826140866745 | erot = 0.555513536863883 | epot = -15.4542434197916 | etot = -14.624903742061 +79000 ekin = 0.268234635497765 | erot = 0.54388078034531 | epot = -15.437019157912 | etot = -14.6249037420689 +80000 ekin = 0.267272602906572 | erot = 0.532773036269537 | epot = -15.4249493812683 | etot = -14.6249037420922 +81000 ekin = 0.270538934182649 | erot = 0.522218059775401 | epot = -15.417660736088 | etot = -14.62490374213 +82000 ekin = 0.27743457435936 | erot = 0.512213638247992 | epot = -15.414551954789 | etot = -14.6249037421817 +83000 ekin = 0.287175732620383 | erot = 0.502728640569106 | epot = -15.4148081154356 | etot = -14.6249037422461 +84000 ekin = 0.298811175848726 | erot = 0.493705451301405 | epot = -15.4174203694714 | etot = -14.6249037423213 +85000 ekin = 0.311252369949757 | erot = 0.485064122067327 | epot = -15.4212202344208 | etot = -14.6249037424038 +86000 ekin = 0.323325626376074 | erot = 0.476708618160845 | epot = -15.4249379870248 | etot = -14.6249037424879 +87000 ekin = 0.33385179551888 | erot = 0.468535420697723 | epot = -15.4272909587828 | etot = -14.6249037425662 +88000 ekin = 0.341751109758587 | erot = 0.460444399763838 | epot = -15.427099252152 | etot = -14.6249037426296 +89000 ekin = 0.346159825920252 | erot = 0.452351304178841 | epot = -15.4234148727694 | etot = -14.6249037426704 +90000 ekin = 0.346534667470577 | erot = 0.444200535918418 | epot = -15.4156389460721 | etot = -14.6249037426831 +91000 ekin = 0.342715665476236 | erot = 0.435976333753466 | epot = -15.4035957418971 | etot = -14.6249037426674 +92000 ekin = 0.334922715851711 | erot = 0.427710377227768 | epot = -15.3875368357076 | etot = -14.6249037426281 +93000 ekin = 0.323677844434189 | erot = 0.419484336040122 | epot = -15.368065923049 | etot = -14.6249037425747 +94000 ekin = 0.309669782921695 | erot = 0.411426964072737 | epot = -15.3460004895125 | etot = -14.624903742518 +95000 ekin = 0.293600014862055 | erot = 0.403706586473305 | epot = -15.3222103438027 | etot = -14.6249037424673 +96000 ekin = 0.2760582848845 | erot = 0.396520701306389 | epot = -15.297482728618 | etot = -14.6249037424272 +97000 ekin = 0.257464456296026 | erot = 0.390084510983188 | epot = -15.2724527096758 | etot = -14.6249037423966 +98000 ekin = 0.238086767083294 | erot = 0.384619533405776 | epot = -15.24761004286 | etot = -14.6249037423709 +99000 ekin = 0.218116994126189 | erot = 0.380342481668315 | epot = -15.2233632181387 | etot = -14.6249037423442 +100000 ekin = 0.197764845956813 | erot = 0.377453964065525 | epot = -15.2001225523343 | etot = -14.6249037423119 +101000 ekin = 0.177333852671588 | erot = 0.37612662169739 | epot = -15.1783642166417 | etot = -14.6249037422727 +102000 ekin = 0.157255732179676 | erot = 0.376493003927858 | epot = -15.1586524783359 | etot = -14.6249037422283 +103000 ekin = 0.138079925449103 | erot = 0.378634329970109 | epot = -15.1416179976017 | etot = -14.6249037421825 +104000 ekin = 0.120430234291513 | erot = 0.38257179133531 | epot = -15.1279057677667 | etot = -14.6249037421398 +105000 ekin = 0.104946722393699 | erot = 0.388261944551355 | epot = -15.1181124090491 | etot = -14.6249037421041 +106000 ekin = 0.0922291289495077 | erot = 0.395597086392455 | epot = -15.1127299574201 | etot = -14.6249037420781 +107000 ekin = 0.0827918191992449 | erot = 0.404410579138415 | epot = -15.112106140401 | etot = -14.6249037420633 +108000 ekin = 0.0770336430610872 | erot = 0.414486225075909 | epot = -15.116423610197 | etot = -14.62490374206 +109000 ekin = 0.0752213121179505 | erot = 0.425570202879076 | epot = -15.1256952570645 | etot = -14.6249037420675 +110000 ekin = 0.077482636424855 | erot = 0.437383858086389 | epot = -15.1397702365963 | etot = -14.6249037420851 +111000 ekin = 0.0838057148049012 | erot = 0.449635759435866 | epot = -15.1583452163524 | etot = -14.6249037421117 +112000 ekin = 0.094041131771038 | erot = 0.462031808376727 | epot = -15.1809766822944 | etot = -14.6249037421466 +113000 ekin = 0.107905661684216 | erot = 0.47428271886895 | epot = -15.2070921227424 | etot = -14.6249037421893 +114000 ekin = 0.124987416380585 | erot = 0.486108767327206 | epot = -15.2359999259466 | etot = -14.6249037422388 +115000 ekin = 0.144753474421712 | erot = 0.497242253022929 | epot = -15.2668994697393 | etot = -14.6249037422947 +116000 ekin = 0.166561593123338 | erot = 0.507428522970937 | epot = -15.2988938584497 | etot = -14.6249037423555 +117000 ekin = 0.189677527330919 | erot = 0.516426638198595 | epot = -15.3310079079494 | etot = -14.6249037424199 +118000 ekin = 0.213298790897393 | erot = 0.524010758771299 | epot = -15.3622132921543 | etot = -14.6249037424856 +119000 ekin = 0.236584576961686 | erot = 0.529973112381402 | epot = -15.3914614318934 | etot = -14.6249037425503 +120000 ekin = 0.258690301858407 | erot = 0.5341290349257 | epot = -15.4177230793954 | etot = -14.6249037426112 +121000 ekin = 0.278804196533067 | erot = 0.536324108799723 | epot = -15.4400320479983 | etot = -14.6249037426655 +122000 ekin = 0.296182819519644 | erot = 0.536442962870851 | epot = -15.4575295251011 | etot = -14.6249037427106 +123000 ekin = 0.310182446406097 | erot = 0.534418915104283 | epot = -15.4695051042545 | etot = -14.6249037427441 +124000 ekin = 0.320283972930319 | erot = 0.530243389137748 | epot = -15.4754311048325 | etot = -14.6249037427644 +125000 ekin = 0.326110081462518 | erot = 0.523973945236228 | epot = -15.4749877694694 | etot = -14.6249037427707 +126000 ekin = 0.32743470961478 | erot = 0.515739832556742 | epot = -15.468078284934 | etot = -14.6249037427624 +127000 ekin = 0.324186046690464 | erot = 0.505744172152755 | epot = -15.4548339615831 | etot = -14.6249037427398 +128000 ekin = 0.316445106704291 | erot = 0.494262185784872 | epot = -15.4356110351926 | etot = -14.6249037427034 +129000 ekin = 0.304442167762781 | erot = 0.481635256753188 | epot = -15.4109811671702 | etot = -14.6249037426542 +130000 ekin = 0.288552887156539 | erot = 0.468261006625544 | epot = -15.3817176363753 | etot = -14.6249037425933 +131000 ekin = 0.269294696165401 | erot = 0.45457995559872 | epot = -15.3487783942861 | etot = -14.6249037425219 +132000 ekin = 0.247322351785784 | erot = 0.441059661322916 | epot = -15.3132857555505 | etot = -14.6249037424418 +133000 ekin = 0.223419723871666 | erot = 0.428177456066593 | epot = -15.2765009222933 | etot = -14.624903742355 +134000 ekin = 0.19848366631698 | erot = 0.416402982921093 | epot = -15.2397903915024 | etot = -14.6249037422643 +135000 ekin = 0.173495806295277 | erot = 0.406181641002432 | epot = -15.2045811894713 | etot = -14.6249037421736 +136000 ekin = 0.149479658252776 | erot = 0.397919790440761 | epot = -15.1723031907806 | etot = -14.6249037420871 +137000 ekin = 0.127443476996694 | erot = 0.391972186713497 | epot = -15.1443194057198 | etot = -14.6249037420096 +138000 ekin = 0.108312970525399 | erot = 0.38863170083623 | epot = -15.121848413308 | etot = -14.6249037419464 +139000 ekin = 0.0928612988417865 | erot = 0.388121053034643 | epot = -15.1058860937781 | etot = -14.6249037419017 +140000 ekin = 0.0816456573909381 | erot = 0.390586148388578 | epot = -15.0971355476584 | etot = -14.6249037418789 +141000 ekin = 0.074959634987115 | erot = 0.396090706683305 | epot = -15.0959540835502 | etot = -14.6249037418797 +142000 ekin = 0.072808553768854 | erot = 0.404612196534598 | epot = -15.1023244922079 | etot = -14.6249037419044 +143000 ekin = 0.0749117535381453 | erot = 0.416039504837322 | epot = -15.1158550003263 | etot = -14.6249037419509 +144000 ekin = 0.0807320498018154 | erot = 0.430173136684429 | epot = -15.1358089285018 | etot = -14.6249037420155 +145000 ekin = 0.0895290255830711 | erot = 0.44672889393778 | epot = -15.1611616616143 | etot = -14.6249037420935 +146000 ekin = 0.100429851262872 | erot = 0.46534582966922 | epot = -15.1906794231108 | etot = -14.6249037421787 +147000 ekin = 0.112509264558272 | erot = 0.485598823527704 | epot = -15.2230118303508 | etot = -14.6249037422648 +148000 ekin = 0.124869425792311 | erot = 0.507015469189125 | epot = -15.2567886373275 | etot = -14.6249037423461 +149000 ekin = 0.136710750658201 | erot = 0.529096273050756 | epot = -15.2907107661264 | etot = -14.6249037424174 +150000 ekin = 0.147386480805994 | erot = 0.551336607351909 | epot = -15.3236268306334 | etot = -14.6249037424755 +151000 ekin = 0.156436378415923 | erot = 0.573248570644847 | epot = -15.3545886915789 | etot = -14.6249037425181 +152000 ekin = 0.163597998371616 | erot = 0.594380933602504 | epot = -15.3828826745191 | etot = -14.624903742545 +153000 ekin = 0.168796920199645 | erot = 0.614335653334077 | epot = -15.4080363160909 | etot = -14.6249037425571 +154000 ekin = 0.172119667637843 | erot = 0.632779929091333 | epot = -15.4298033392859 | etot = -14.6249037425567 +155000 ekin = 0.173774602206439 | erot = 0.649453329864798 | epot = -15.4481316746178 | etot = -14.6249037425466 +156000 ekin = 0.174046854480218 | erot = 0.664170048550206 | epot = -15.4631206455604 | etot = -14.62490374253 +157000 ekin = 0.17325345101635 | erot = 0.67681676270221 | epot = -15.4749739562283 | etot = -14.6249037425097 +158000 ekin = 0.171704281293994 | erot = 0.687346881267705 | epot = -15.48395490505 | etot = -14.6249037424883 +159000 ekin = 0.169673443700116 | erot = 0.695772131172833 | epot = -15.4903493173403 | etot = -14.6249037424673 +160000 ekin = 0.167383826014799 | erot = 0.702152502586226 | epot = -15.4944400710487 | etot = -14.6249037424476 +161000 ekin = 0.165005624031947 | erot = 0.706585545944227 | epot = -15.4964949124054 | etot = -14.6249037424292 +162000 ekin = 0.162667154471987 | erot = 0.7091959147906 | epot = -15.4967668116741 | etot = -14.6249037424115 +163000 ekin = 0.160474189581708 | erot = 0.710125892129571 | epot = -15.4955038241048 | etot = -14.6249037423935 +164000 ekin = 0.158532578972808 | erot = 0.709527441008673 | epot = -15.4929637623557 | etot = -14.6249037423742 +165000 ekin = 0.156968465370873 | erot = 0.707556101120943 | epot = -15.4894283088449 | etot = -14.624903742353 +166000 ekin = 0.155941053191322 | erot = 0.704366832057858 | epot = -15.4852116275794 | etot = -14.6249037423302 +167000 ekin = 0.15564449680974 | erot = 0.700111698658167 | epot = -15.4806599377741 | etot = -14.6249037423062 +168000 ekin = 0.156297672988367 | erot = 0.694939119112688 | epot = -15.4761405343834 | etot = -14.6249037422823 +169000 ekin = 0.158122923325633 | erot = 0.688994262093866 | epot = -15.4720209276801 | etot = -14.6249037422606 +170000 ekin = 0.161316852937839 | erot = 0.682420091513715 | epot = -15.4686406866943 | etot = -14.6249037422428 +171000 ekin = 0.166017619146964 | erot = 0.675358520304694 | epot = -15.4662798816826 | etot = -14.6249037422309 +172000 ekin = 0.172273671159624 | erot = 0.667951149520755 | epot = -15.465128562907 | etot = -14.6249037422266 +173000 ekin = 0.180018623556126 | erot = 0.660339136127817 | epot = -15.465261501915 | etot = -14.624903742231 +174000 ekin = 0.189056055744959 | erot = 0.652661851831919 | epot = -15.4666216498214 | etot = -14.6249037422446 +175000 ekin = 0.199056860650102 | erot = 0.645054167286212 | epot = -15.4690147702031 | etot = -14.6249037422668 +176000 ekin = 0.209570701317496 | erot = 0.637642422787083 | epot = -15.4721168664013 | etot = -14.6249037422968 +177000 ekin = 0.220052442974529 | erot = 0.630539423737744 | epot = -15.4754956090444 | etot = -14.6249037423321 +178000 ekin = 0.229904071991068 | erot = 0.623839102439468 | epot = -15.4786469168001 | etot = -14.6249037423696 +179000 ekin = 0.238532114427838 | erot = 0.617611757778078 | epot = -15.4810476146109 | etot = -14.624903742405 +180000 ekin = 0.245419064060145 | erot = 0.611900922402911 | epot = -15.4822237288958 | etot = -14.6249037424328 +181000 ekin = 0.250203926055637 | erot = 0.606722796615544 | epot = -15.4818304651187 | etot = -14.6249037424476 +182000 ekin = 0.252761402919458 | erot = 0.602068750132192 | epot = -15.4797338954962 | etot = -14.6249037424445 +183000 ekin = 0.253262634973987 | erot = 0.597910660168958 | epot = -15.4760770375644 | etot = -14.6249037424214 +184000 ekin = 0.252195762131854 | erot = 0.594208023727366 | epot = -15.4713075282391 | etot = -14.6249037423799 +185000 ekin = 0.250326113306337 | erot = 0.590915179672999 | epot = -15.4661450353057 | etot = -14.6249037423263 +186000 ekin = 0.248586758541696 | erot = 0.587986907734991 | epot = -15.4614774085483 | etot = -14.6249037422716 +187000 ekin = 0.247909630265907 | erot = 0.585381224304124 | epot = -15.4581945967987 | etot = -14.6249037422287 +188000 ekin = 0.249029052394555 | erot = 0.583059148734203 | epot = -15.4569919433383 | etot = -14.6249037422095 +189000 ekin = 0.25230380318116 | erot = 0.580982165410166 | epot = -15.4581897108133 | etot = -14.624903742222 +190000 ekin = 0.257603763515512 | erot = 0.579108718145525 | epot = -15.4616162239286 | etot = -14.6249037422675 +191000 ekin = 0.264292655598072 | erot = 0.577391223759195 | epot = -15.4665876216979 | etot = -14.6249037423406 +192000 ekin = 0.271315385056371 | erot = 0.575774831089445 | epot = -15.4719939585754 | etot = -14.6249037424296 +193000 ekin = 0.277374539132726 | erot = 0.574198584868558 | epot = -15.4764768665205 | etot = -14.6249037425192 +194000 ekin = 0.281161076019698 | erot = 0.572598913484966 | epot = -15.4786637320983 | etot = -14.6249037425936 +195000 ekin = 0.28159263734721 | erot = 0.570914645865857 | epot = -15.4774110258526 | etot = -14.6249037426396 +196000 ekin = 0.278011867235767 | erot = 0.569092314484949 | epot = -15.4720079243697 | etot = -14.624903742649 +197000 ekin = 0.270307527593016 | erot = 0.567090473640134 | epot = -15.4623017438535 | etot = -14.6249037426204 +198000 ekin = 0.258940359976181 | erot = 0.564882125458909 | epot = -15.4487262279932 | etot = -14.6249037425581 +199000 ekin = 0.244877476699608 | erot = 0.562454912721969 | epot = -15.432236131893 | etot = -14.6249037424714 +200000 ekin = 0.229456931019031 | erot = 0.559809284042109 | epot = -15.4141699574328 | etot = -14.6249037423717 +201000 ekin = 0.214214012279214 | erot = 0.556955381706857 | epot = -15.396073136257 | etot = -14.6249037422709 +202000 ekin = 0.200701376135343 | erot = 0.553909032488835 | epot = -15.3795141508038 | etot = -14.6249037421796 +203000 ekin = 0.190329688711031 | erot = 0.550687503827458 | epot = -15.3659209346438 | etot = -14.6249037421053 +204000 ekin = 0.184246973275431 | erot = 0.547306655839924 | epot = -15.3564573711681 | etot = -14.6249037420528 +205000 ekin = 0.183262973705765 | erot = 0.543779043729182 | epot = -15.3519457594592 | etot = -14.6249037420242 +206000 ekin = 0.187816949073314 | erot = 0.5401134327365 | epot = -15.3528341238289 | etot = -14.6249037420191 +207000 ekin = 0.197980929490155 | erot = 0.536315658388532 | epot = -15.3592003299141 | etot = -14.6249037420354 +208000 ekin = 0.213487612676859 | erot = 0.532390498207104 | epot = -15.3707818529543 | etot = -14.6249037420704 +209000 ekin = 0.23377236271188 | erot = 0.528344018724915 | epot = -15.3870201235577 | etot = -14.6249037421209 +210000 ekin = 0.258021408691598 | erot = 0.524185756556645 | epot = -15.4071109074321 | etot = -14.6249037421838 +211000 ekin = 0.285222208429149 | erot = 0.519930104708152 | epot = -15.4300560553932 | etot = -14.6249037422559 +212000 ekin = 0.314215813604078 | erot = 0.515596398128299 | epot = -15.454715954066 | etot = -14.6249037423336 +213000 ekin = 0.343753634042999 | erot = 0.511207450608694 | epot = -15.4798648270648 | etot = -14.6249037424131 +214000 ekin = 0.372561594269383 | erot = 0.506786560075164 | epot = -15.5042518968341 | etot = -14.6249037424896 +215000 ekin = 0.399412456461965 | erot = 0.502353347158559 | epot = -15.5266695461789 | etot = -14.6249037425584 +216000 ekin = 0.423202666202795 | erot = 0.497919155943979 | epot = -15.5460255647614 | etot = -14.6249037426146 +217000 ekin = 0.443025226539309 | erot = 0.49348301367888 | epot = -15.561411982873 | etot = -14.6249037426548 +218000 ekin = 0.458227302378268 | erot = 0.48902929485633 | epot = -15.5721603399116 | etot = -14.624903742677 +219000 ekin = 0.468443019183614 | erot = 0.484528125251351 | epot = -15.5778748871154 | etot = -14.6249037426804 +220000 ekin = 0.473598483116428 | erot = 0.479939108990727 | epot = -15.5784413347736 | etot = -14.6249037426664 +221000 ekin = 0.473894168318623 | erot = 0.475218183432471 | epot = -15.5740160943877 | etot = -14.6249037426366 +222000 ekin = 0.469774014049581 | erot = 0.470326483973439 | epot = -15.5650042406161 | etot = -14.6249037425931 +223000 ekin = 0.461887320397625 | erot = 0.465239349169327 | epot = -15.5520304121052 | etot = -14.6249037425383 +224000 ekin = 0.451041336422898 | erot = 0.459953336121568 | epot = -15.5358984150205 | etot = -14.6249037424761 +225000 ekin = 0.438137198423164 | erot = 0.454489515561359 | epot = -15.5175304563962 | etot = -14.6249037424117 +226000 ekin = 0.424086332826599 | erot = 0.448892294163476 | epot = -15.4978823693417 | etot = -14.6249037423516 +227000 ekin = 0.409717105195494 | erot = 0.443224250669919 | epot = -15.4778450981669 | etot = -14.6249037423015 +228000 ekin = 0.395692916861841 | erot = 0.437558473222699 | epot = -15.4581551323495 | etot = -14.624903742265 +229000 ekin = 0.382463318564939 | erot = 0.431970318931165 | epot = -15.4393373797388 | etot = -14.6249037422427 +230000 ekin = 0.37025811673091 | erot = 0.426530223272703 | epot = -15.4216920822363 | etot = -14.6249037422326 +231000 ekin = 0.359118625017792 | erot = 0.42129844029256 | epot = -15.4053208075418 | etot = -14.6249037422314 +232000 ekin = 0.348949729121723 | erot = 0.416321816462675 | epot = -15.3901752878201 | etot = -14.6249037422357 +233000 ekin = 0.339575284188518 | erot = 0.411632247273729 | epot = -15.3761112737048 | etot = -14.6249037422426 +234000 ekin = 0.330784909163637 | erot = 0.407246384303507 | epot = -15.3629350357173 | etot = -14.6249037422502 +235000 ekin = 0.322367248495492 | erot = 0.403166248673538 | epot = -15.3504372394263 | etot = -14.6249037422572 +236000 ekin = 0.314129851889848 | erot = 0.399380677843492 | epot = -15.3384142719969 | etot = -14.6249037422636 +237000 ekin = 0.305908300165184 | erot = 0.395867600047875 | epot = -15.3266796424821 | etot = -14.624903742269 +238000 ekin = 0.297568064658136 | erot = 0.392597157204584 | epot = -15.3150689641364 | etot = -14.6249037422737 +239000 ekin = 0.289002756415172 | erot = 0.389535643317114 | epot = -15.3034421420096 | etot = -14.6249037422774 +240000 ekin = 0.280132201614914 | erot = 0.386650129641556 | epot = -15.2916860735363 | etot = -14.6249037422798 +241000 ekin = 0.270903172980511 | erot = 0.383913574227165 | epot = -15.2797204894881 | etot = -14.6249037422804 +242000 ekin = 0.261294311102232 | erot = 0.381310019034049 | epot = -15.2675080724143 | etot = -14.6249037422781 +243000 ekin = 0.251325265434219 | erot = 0.378839435319532 | epot = -15.2550684430252 | etot = -14.6249037422715 +244000 ekin = 0.241068460184283 | erot = 0.376521662813082 | epot = -15.2424938652572 | etot = -14.6249037422598 +245000 ekin = 0.230660579660644 | erot = 0.374398842117291 | epot = -15.2299631640205 | etot = -14.6249037422425 +246000 ekin = 0.220310176855083 | erot = 0.372535772164452 | epot = -15.217749691239 | etot = -14.6249037422195 +247000 ekin = 0.210297920408214 | erot = 0.371017759432552 | epot = -15.2062194220322 | etot = -14.6249037421914 +248000 ekin = 0.200966973970082 | erot = 0.36994577990608 | epot = -15.1958164960362 | etot = -14.6249037421601 +249000 ekin = 0.192702752056133 | erot = 0.369429135338683 | epot = -15.1870356295227 | etot = -14.6249037421279 +250000 ekin = 0.185903524092239 | erot = 0.369576201101353 | epot = -15.1803834672915 | etot = -14.6249037420979 +251000 ekin = 0.180945546219151 | erot = 0.370484246994623 | epot = -15.1763335352865 | etot = -14.6249037420727 +252000 ekin = 0.178147956309189 | erot = 0.372229589272153 | epot = -15.1752812876364 | etot = -14.624903742055 +253000 ekin = 0.177743031464987 | erot = 0.374859230992971 | epot = -15.1775060045044 | etot = -14.6249037420464 +254000 ekin = 0.179856300054645 | erot = 0.378385037101156 | epot = -15.1831450792033 | etot = -14.6249037420475 +255000 ekin = 0.184498455786156 | erot = 0.382781080046288 | epot = -15.1921832778908 | etot = -14.6249037420584 +256000 ekin = 0.191568141872831 | erot = 0.387983970946124 | epot = -15.2044558548971 | etot = -14.6249037420782 +257000 ekin = 0.20086208487434 | erot = 0.39389562099376 | epot = -15.2196614479739 | etot = -14.6249037421058 +258000 ekin = 0.212087875566807 | erot = 0.400387498987271 | epot = -15.2373791166947 | etot = -14.6249037421406 +259000 ekin = 0.224875306192123 | erot = 0.407305396776656 | epot = -15.2570844451507 | etot = -14.6249037421819 +260000 ekin = 0.238784314763303 | erot = 0.414473950040634 | epot = -15.2781620070332 | etot = -14.6249037422292 +261000 ekin = 0.253310397642086 | erot = 0.421700596682803 | epot = -15.2999147366071 | etot = -14.6249037422822 +262000 ekin = 0.26789075041242 | erot = 0.428779149458854 | epot = -15.3215736422117 | etot = -14.6249037423404 +263000 ekin = 0.281915541778016 | erot = 0.435493571930236 | epot = -15.3423128561104 | etot = -14.6249037424021 +264000 ekin = 0.294748319449364 | erot = 0.441622773940569 | epot = -15.3612748358549 | etot = -14.624903742465 +265000 ekin = 0.305757851305535 | erot = 0.446947232466421 | epot = -15.3776088262975 | etot = -14.6249037425255 +266000 ekin = 0.314361275702592 | erot = 0.451257984268131 | epot = -15.3905230025502 | etot = -14.6249037425794 +267000 ekin = 0.320075758814341 | erot = 0.454368036195608 | epot = -15.399347537632 | etot = -14.624903742622 +268000 ekin = 0.322573111286139 | erot = 0.456125517717021 | epot = -15.4036023716517 | etot = -14.6249037426486 +269000 ekin = 0.321728949457285 | erot = 0.456427019950081 | epot = -15.4030597120627 | etot = -14.6249037426554 +270000 ekin = 0.317655198203759 | erot = 0.455228696070215 | epot = -15.397787636915 | etot = -14.624903742641 +271000 ekin = 0.310703151367757 | erot = 0.452552178356157 | epot = -15.3881590723317 | etot = -14.6249037426077 +272000 ekin = 0.3014262335366 | erot = 0.448482664562447 | epot = -15.37481264066 | etot = -14.624903742561 +273000 ekin = 0.290499502093233 | erot = 0.443158007811504 | epot = -15.3585612524143 | etot = -14.6249037425096 +274000 ekin = 0.278606962225926 | erot = 0.436750209658098 | epot = -15.3402609143472 | etot = -14.6249037424632 +275000 ekin = 0.266323480340475 | erot = 0.429443553159133 | epot = -15.320670775929 | etot = -14.6249037424294 +276000 ekin = 0.254026977157675 | erot = 0.421415402005373 | epot = -15.3003461215741 | etot = -14.6249037424111 +277000 ekin = 0.241871064453077 | erot = 0.412825312322701 | epot = -15.2796001191813 | etot = -14.6249037424055 +278000 ekin = 0.229828041579266 | erot = 0.403815416630584 | epot = -15.2585472006154 | etot = -14.6249037424055 +279000 ekin = 0.217786141145793 | erot = 0.394521119097645 | epot = -15.2372110026455 | etot = -14.6249037424021 +280000 ekin = 0.205666064593437 | erot = 0.385087703032635 | epot = -15.2156575100138 | etot = -14.6249037423877 +281000 ekin = 0.193518604274061 | erot = 0.375686870763365 | epot = -15.1941092173957 | etot = -14.6249037423582 +282000 ekin = 0.18157672074763 | erot = 0.366527860022155 | epot = -15.1730083230837 | etot = -14.624903742314 +283000 ekin = 0.170254050626075 | erot = 0.357859944224688 | epot = -15.1530177371095 | etot = -14.6249037422587 +284000 ekin = 0.160098631070491 | erot = 0.349965713706295 | epot = -15.1349680869751 | etot = -14.6249037421983 +285000 ekin = 0.151720356670846 | erot = 0.34314662552044 | epot = -15.1197707243306 | etot = -14.6249037421394 +286000 ekin = 0.145712559183964 | erot = 0.337703485421193 | epot = -15.1083197866929 | etot = -14.6249037420878 +287000 ekin = 0.142584250545026 | erot = 0.333914836093095 | epot = -15.1014028286861 | etot = -14.624903742048 +288000 ekin = 0.1427129413407 | erot = 0.33201595204283 | epot = -15.0996326354059 | etot = -14.6249037420224 +289000 ekin = 0.146320998448507 | erot = 0.332180585090171 | epot = -15.1034053255506 | etot = -14.6249037420119 +290000 ekin = 0.153472816921105 | erot = 0.334506983379138 | epot = -15.1128835423165 | etot = -14.6249037420163 +291000 ekin = 0.164086465662505 | erot = 0.339009144348392 | epot = -15.1279993520451 | etot = -14.6249037420342 +292000 ekin = 0.177952173600193 | erot = 0.345613807734964 | epot = -15.1484697233995 | etot = -14.6249037420643 +293000 ekin = 0.194750859968512 | erot = 0.354163344443286 | epot = -15.1738179465169 | etot = -14.6249037421051 +294000 ekin = 0.214068309158811 | erot = 0.364424408222176 | epot = -15.2033964595362 | etot = -14.6249037421552 +295000 ekin = 0.235403710402673 | erot = 0.376101928511166 | epot = -15.2364093811272 | etot = -14.6249037422133 +296000 ekin = 0.258174229752594 | erot = 0.388857685536638 | epot = -15.2719356575669 | etot = -14.6249037422777 +297000 ekin = 0.28171936013486 | erot = 0.402332315571688 | epot = -15.308955418053 | etot = -14.6249037423465 +298000 ekin = 0.30530968452295 | erot = 0.416169191335505 | epot = -15.3463826182751 | etot = -14.6249037424166 +299000 ekin = 0.328164426016042 | erot = 0.430038291827055 | epot = -15.3831064603285 | etot = -14.6249037424854 +300000 ekin = 0.349480947254597 | erot = 0.443657997414049 | epot = -15.4180426872175 | etot = -14.6249037425489 +301000 ekin = 0.368477349758915 | erot = 0.456812763608253 | epot = -15.4501938559697 | etot = -14.6249037426025 +302000 ekin = 0.384446573101029 | erot = 0.469364841860584 | epot = -15.478715157604 | etot = -14.6249037426423 +303000 ekin = 0.396817065634643 | erot = 0.481258609604428 | epot = -15.5029794179037 | etot = -14.6249037426647 +304000 ekin = 0.405211709647263 | erot = 0.492516637287232 | epot = -15.5226320896016 | etot = -14.6249037426671 +305000 ekin = 0.409494186866275 | erot = 0.503227368869637 | epot = -15.5376252983854 | etot = -14.6249037426495 +306000 ekin = 0.409791521883174 | erot = 0.513525227982492 | epot = -15.5482204924795 | etot = -14.6249037426138 +307000 ekin = 0.406484029568133 | erot = 0.523565033268022 | epot = -15.554952805401 | etot = -14.6249037425649 +308000 ekin = 0.400159443094258 | erot = 0.533493670193094 | epot = -15.5585568557967 | etot = -14.6249037425093 +309000 ekin = 0.391535685674106 | erot = 0.543422788904079 | epot = -15.5598622170332 | etot = -14.624903742455 +310000 ekin = 0.381364662750139 | erot = 0.553406603763137 | epot = -15.5596750089224 | etot = -14.6249037424091 +311000 ekin = 0.370335174701307 | erot = 0.563428434508751 | epot = -15.5586673515872 | etot = -14.6249037423771 +312000 ekin = 0.358994462074446 | erot = 0.573398378860501 | epot = -15.5572965832962 | etot = -14.6249037423613 +313000 ekin = 0.347704062022306 | erot = 0.583162598674582 | epot = -15.5557704030575 | etot = -14.6249037423606 +314000 ekin = 0.336637402906986 | erot = 0.592522528333631 | epot = -15.5540636736117 | etot = -14.624903742371 +315000 ekin = 0.325816357219225 | erot = 0.601260411440956 | epot = -15.5519805110472 | etot = -14.624903742387 +316000 ekin = 0.315175012816655 | erot = 0.609166451967456 | epot = -15.5492452071862 | etot = -14.6249037424021 +317000 ekin = 0.304633856553691 | erot = 0.616062831071924 | epot = -15.5456004300362 | etot = -14.6249037424106 +318000 ekin = 0.294167456686513 | erot = 0.62182086663663 | epot = -15.5408920657322 | etot = -14.624903742409 +319000 ekin = 0.283852816310304 | erot = 0.626369338623922 | epot = -15.5351258973303 | etot = -14.624903742396 +320000 ekin = 0.273891844373217 | erot = 0.629693948583815 | epot = -15.5284895353292 | etot = -14.6249037423721 +321000 ekin = 0.264607615830326 | erot = 0.631829520444979 | epot = -15.5213408786153 | etot = -14.62490374234 +322000 ekin = 0.256418665980307 | erot = 0.632847556381831 | epot = -15.5141699646654 | etot = -14.6249037423032 +323000 ekin = 0.249797892887523 | erot = 0.632842055921361 | epot = -15.5075436910745 | etot = -14.6249037422657 +324000 ekin = 0.245223011939351 | erot = 0.631916211662891 | epot = -15.5020429658331 | etot = -14.6249037422309 +325000 ekin = 0.243124676660684 | erot = 0.630171930979688 | epot = -15.4982003498434 | etot = -14.624903742203 +326000 ekin = 0.243837159968099 | erot = 0.627703310196172 | epot = -15.4964442123488 | etot = -14.6249037421845 +327000 ekin = 0.247555458534595 | erot = 0.624594349329669 | epot = -15.4970535500421 | etot = -14.6249037421778 +328000 ekin = 0.254302069317299 | erot = 0.620920422826771 | epot = -15.5001262343279 | etot = -14.6249037421838 +329000 ekin = 0.263906382978619 | erot = 0.616752378549859 | epot = -15.5055625037313 | etot = -14.6249037422028 +330000 ekin = 0.275999298196813 | erot = 0.612161709808654 | epot = -15.5130647502395 | etot = -14.624903742234 +331000 ekin = 0.290024872454789 | erot = 0.607225138478484 | epot = -15.5221537532086 | etot = -14.6249037422753 +332000 ekin = 0.305269328205604 | erot = 0.602027230533244 | epot = -15.5322003010627 | etot = -14.6249037423238 +333000 ekin = 0.320905611375339 | erot = 0.596660303338559 | epot = -15.5424696570899 | etot = -14.624903742376 +334000 ekin = 0.33604943896321 | erot = 0.591221710457376 | epot = -15.5521748918485 | etot = -14.6249037424279 +335000 ekin = 0.349821102707738 | erot = 0.585809355783106 | epot = -15.5605342009668 | etot = -14.624903742476 +336000 ekin = 0.361406827299164 | erot = 0.580516763971287 | epot = -15.5668273337868 | etot = -14.6249037425163 +337000 ekin = 0.370114335989308 | erot = 0.575429096256479 | epot = -15.5704471747923 | etot = -14.6249037425465 +338000 ekin = 0.375418963131897 | erot = 0.570621177508977 | epot = -15.5709438832049 | etot = -14.624903742564 +339000 ekin = 0.37699830668418 | erot = 0.566157982091382 | epot = -15.568060031343 | etot = -14.6249037425674 +340000 ekin = 0.374754278532065 | erot = 0.562097189039008 | epot = -15.5617552101272 | etot = -14.6249037425561 +341000 ekin = 0.368821588409643 | erot = 0.558493134368575 | epot = -15.5522184653083 | etot = -14.62490374253 +342000 ekin = 0.359561251230613 | erot = 0.555400700218343 | epot = -15.5398656939398 | etot = -14.6249037424909 +343000 ekin = 0.34753785325451 | erot = 0.55287778591816 | epot = -15.5253193816136 | etot = -14.6249037424409 +344000 ekin = 0.33348037496383 | erot = 0.55098526840084 | epot = -15.5093693857485 | etot = -14.6249037423838 +345000 ekin = 0.318228359784329 | erot = 0.549783918348214 | epot = -15.4929160204567 | etot = -14.6249037423241 +346000 ekin = 0.302667555547452 | erot = 0.54932843011035 | epot = -15.4768997279244 | etot = -14.6249037422666 +347000 ekin = 0.287661057443402 | erot = 0.549659363310377 | epot = -15.4622241629697 | etot = -14.6249037422159 +348000 ekin = 0.273982878354199 | erot = 0.550794243902694 | epot = -15.4496808644332 | etot = -14.6249037421763 +349000 ekin = 0.262260631617831 | erot = 0.552719272009444 | epot = -15.4398836457781 | etot = -14.6249037421509 +350000 ekin = 0.252932884528162 | erot = 0.555383042233064 | epot = -15.4332196689026 | etot = -14.6249037421414 +351000 ekin = 0.246225113234554 | erot = 0.558693418765032 | epot = -15.4298222741477 | etot = -14.6249037421482 +352000 ekin = 0.242146418558272 | erot = 0.56251834442516 | epot = -15.4295685051533 | etot = -14.6249037421699 +353000 ekin = 0.240507191582667 | erot = 0.566690733134521 | epot = -15.4321016669209 | etot = -14.6249037422037 +354000 ekin = 0.240955911174045 | erot = 0.571016874086999 | epot = -15.436876527507 | etot = -14.6249037422459 +355000 ekin = 0.243030568944153 | erot = 0.575286990707781 | epot = -15.4432213019441 | etot = -14.6249037422922 +356000 ekin = 0.246218336341581 | erot = 0.579286102670368 | epot = -15.4504081813502 | etot = -14.6249037423382 +357000 ekin = 0.250015504867143 | erot = 0.582803084083675 | epot = -15.4577223313313 | etot = -14.6249037423804 +358000 ekin = 0.253980003728345 | erot = 0.585636256510411 | epot = -15.4645200026548 | etot = -14.6249037424161 +359000 ekin = 0.257771924238285 | erot = 0.587595069854159 | epot = -15.470270736536 | etot = -14.6249037424435 +360000 ekin = 0.261178006692362 | erot = 0.588498175296126 | epot = -15.4745799244509 | etot = -14.6249037424624 +361000 ekin = 0.264121303803865 | erot = 0.588169931158578 | epot = -15.4771949774352 | etot = -14.6249037424728 +362000 ekin = 0.266656268947586 | erot = 0.586437607933159 | epot = -15.4779976193564 | etot = -14.6249037424757 +363000 ekin = 0.268947338173594 | erot = 0.583131261385069 | epot = -15.4769823420319 | etot = -14.6249037424733 +364000 ekin = 0.271226723299151 | erot = 0.578087502910549 | epot = -15.4742179686787 | etot = -14.624903742469 +365000 ekin = 0.273728224388467 | erot = 0.571157191000871 | epot = -15.4697891578569 | etot = -14.6249037424676 +366000 ekin = 0.276601570519792 | erot = 0.562216266683795 | epot = -15.4637215796778 | etot = -14.6249037424742 +367000 ekin = 0.279824898676098 | erot = 0.551178529879434 | epot = -15.4559071710478 | etot = -14.6249037424923 +368000 ekin = 0.283144751011445 | erot = 0.538009090150866 | epot = -15.4460575836835 | etot = -14.6249037425212 +369000 ekin = 0.286073979195581 | erot = 0.522737270878923 | epot = -15.4337149926306 | etot = -14.6249037425561 +370000 ekin = 0.287962637923446 | erot = 0.505467651700438 | epot = -15.4183340322116 | etot = -14.6249037425877 +371000 ekin = 0.288129562577258 | erot = 0.486387667907668 | epot = -15.3994209730903 | etot = -14.6249037426054 +372000 ekin = 0.286016270828658 | erot = 0.46576999808234 | epot = -15.3766900115119 | etot = -14.6249037426009 +373000 ekin = 0.28131449291777 | erot = 0.44396824694377 | epot = -15.3501864824323 | etot = -14.6249037425708 +374000 ekin = 0.274029637541844 | erot = 0.421405384814399 | epot = -15.3203387648735 | etot = -14.6249037425173 +375000 ekin = 0.264468317324484 | erot = 0.398555847613824 | epot = -15.2879279073849 | etot = -14.6249037424466 +376000 ekin = 0.253165169268526 | erot = 0.375923572597148 | epot = -15.2539924842331 | etot = -14.6249037423675 +377000 ekin = 0.240780733675043 | erot = 0.354018931407531 | epot = -15.2197034073705 | etot = -14.6249037422879 +378000 ekin = 0.228003530693319 | erot = 0.333337224178132 | epot = -15.1862444970855 | etot = -14.624903742214 +379000 ekin = 0.215478669427759 | erot = 0.314340303318484 | epot = -15.1547227148953 | etot = -14.624903742149 +380000 ekin = 0.203769466320592 | erot = 0.297441561968215 | epot = -15.1261147703835 | etot = -14.6249037420947 +381000 ekin = 0.193344913038784 | erot = 0.28299357961111 | epot = -15.1012422347014 | etot = -14.6249037420515 +382000 ekin = 0.184579097116762 | erot = 0.271277560103732 | epot = -15.0807603992407 | etot = -14.6249037420202 +383000 ekin = 0.177749902922565 | erot = 0.262494318474771 | epot = -15.0651479633987 | etot = -14.6249037420014 +384000 ekin = 0.173031383434342 | erot = 0.256757595375907 | epot = -15.0546927208061 | etot = -14.6249037419958 +385000 ekin = 0.170483112154611 | erot = 0.254091341095815 | epot = -15.049478195254 | etot = -14.6249037420036 +386000 ekin = 0.170046361592112 | erot = 0.254432809989126 | epot = -15.0493829136047 | etot = -14.6249037420235 +387000 ekin = 0.171558026226825 | erot = 0.257642587604582 | epot = -15.0541043558832 | etot = -14.6249037420518 +388000 ekin = 0.174787865438713 | erot = 0.263521131369935 | epot = -15.0632127388923 | etot = -14.6249037420836 +389000 ekin = 0.179494526901415 | erot = 0.271829477565432 | epot = -15.0762277465806 | etot = -14.6249037421138 +390000 ekin = 0.185484901052056 | erot = 0.282310127810448 | epot = -15.0926987710007 | etot = -14.6249037421382 +391000 ekin = 0.192654775275645 | erot = 0.294703495235847 | epot = -15.1122620126676 | etot = -14.6249037421561 +392000 ekin = 0.200990711955422 | erot = 0.308756153372483 | epot = -15.1346506074986 | etot = -14.6249037421707 +393000 ekin = 0.210524629688135 | erot = 0.324219483680835 | epot = -15.1596478555569 | etot = -14.624903742188 +394000 ekin = 0.221250398117909 | erot = 0.340840530849171 | epot = -15.1869946711819 | etot = -14.6249037422148 +395000 ekin = 0.233028912153377 | erot = 0.358349828150776 | epot = -15.2162824825608 | etot = -14.6249037422566 +396000 ekin = 0.24551683484774 | erot = 0.376452447323546 | epot = -15.246873024486 | etot = -14.6249037423147 +397000 ekin = 0.258149646288765 | erot = 0.394827815017102 | epot = -15.277881203691 | etot = -14.6249037423851 +398000 ekin = 0.270192540269911 | erot = 0.413141033371924 | epot = -15.3082373161009 | etot = -14.624903742459 +399000 ekin = 0.280849396853359 | erot = 0.431064534842246 | epot = -15.3368176742213 | etot = -14.6249037425257 +400000 ekin = 0.289399657315015 | erot = 0.448305349544995 | epot = -15.3626087494354 | etot = -14.6249037425754 +401000 ekin = 0.295323233787434 | erot = 0.464631356381723 | epot = -15.3848583327708 | etot = -14.6249037426017 +402000 ekin = 0.298377750400983 | erot = 0.479890206670516 | epot = -15.403171699675 | etot = -14.6249037426035 +403000 ekin = 0.298608046776455 | erot = 0.49401684483596 | epot = -15.4175286341975 | etot = -14.6249037425851 +404000 ekin = 0.296288720275777 | erot = 0.507028747324647 | epot = -15.4282212101546 | etot = -14.6249037425541 +405000 ekin = 0.291819450890444 | erot = 0.519011022290083 | epot = -15.4357342157004 | etot = -14.6249037425198 +406000 ekin = 0.285604695316647 | erot = 0.530095491696055 | epot = -15.4406039295028 | etot = -14.6249037424901 +407000 ekin = 0.2779517950128 | erot = 0.540438449781317 | epot = -15.4432939872644 | etot = -14.6249037424703 +408000 ekin = 0.269015012492784 | erot = 0.550201084797022 | epot = -15.4441198397505 | etot = -14.6249037424607 +409000 ekin = 0.258799683407146 | erot = 0.559535019811769 | epot = -15.4432384456767 | etot = -14.6249037424578 +410000 ekin = 0.247223943172528 | erot = 0.568573648692213 | epot = -15.4407013343199 | etot = -14.6249037424552 +411000 ekin = 0.234219542826923 | erot = 0.577428429926601 | epot = -15.4365517151993 | etot = -14.6249037424458 +412000 ekin = 0.219842320368698 | erot = 0.586188386128906 | epot = -15.4309344489214 | etot = -14.6249037424238 +413000 ekin = 0.20435994837526 | erot = 0.594920843620994 | epot = -15.4241845343832 | etot = -14.6249037423869 +414000 ekin = 0.188290368309867 | erot = 0.603671832826878 | epot = -15.4168659434732 | etot = -14.6249037423364 +415000 ekin = 0.17237708181712 | erot = 0.6124653242919 | epot = -15.4097461483873 | etot = -14.6249037422783 +416000 ekin = 0.157503657631228 | erot = 0.621301324615769 | epot = -15.4037087244679 | etot = -14.6249037422209 +417000 ekin = 0.144565276806289 | erot = 0.630153567597092 | epot = -15.399622586577 | etot = -14.6249037421736 +418000 ekin = 0.134326161306418 | erot = 0.638967960411968 | epot = -15.398197863863 | etot = -14.6249037421446 +419000 ekin = 0.127295713867183 | erot = 0.647663024756225 | epot = -15.3998624807619 | etot = -14.6249037421385 +420000 ekin = 0.123652074079106 | erot = 0.656133267678458 | epot = -15.4046890839134 | etot = -14.6249037421558 +421000 ekin = 0.123230332545554 | erot = 0.664256043547071 | epot = -15.4123901182848 | etot = -14.6249037421922 +422000 ekin = 0.125576493084721 | erot = 0.671901405101286 | epot = -15.4223816404263 | etot = -14.6249037422402 +423000 ekin = 0.130051930466301 | erot = 0.678943694027942 | epot = -15.4338993667852 | etot = -14.6249037422909 +424000 ekin = 0.135961143238876 | erot = 0.685273086227244 | epot = -15.4461379718019 | etot = -14.6249037423358 +425000 ekin = 0.142671659965505 | erot = 0.69080498381162 | epot = -15.4583803861461 | etot = -14.624903742369 +426000 ekin = 0.149699767318722 | erot = 0.695485561348404 | epot = -15.4700890710554 | etot = -14.6249037423883 +427000 ekin = 0.156747049208244 | erot = 0.699292628464214 | epot = -15.4809434200673 | etot = -14.6249037423948 +428000 ekin = 0.163686553654253 | erot = 0.702231990285515 | epot = -15.4908222863323 | etot = -14.6249037423925 +429000 ekin = 0.170509683514413 | erot = 0.70433031530151 | epot = -15.4997437412025 | etot = -14.6249037423866 +430000 ekin = 0.177252892951188 | erot = 0.705626025883397 | epot = -15.507782661217 | etot = -14.6249037423824 +431000 ekin = 0.183925691222352 | erot = 0.706159951516081 | epot = -15.5149893851221 | etot = -14.6249037423836 +432000 ekin = 0.190457851079565 | erot = 0.70596688379378 | epot = -15.5213284772654 | etot = -14.6249037423921 +433000 ekin = 0.196676887388984 | erot = 0.705069371776661 | epot = -15.5266500015729 | etot = -14.6249037424073 +434000 ekin = 0.202317433899364 | erot = 0.703474477741261 | epot = -15.5306956540676 | etot = -14.624903742427 +435000 ekin = 0.207056046506538 | erot = 0.701173837003675 | epot = -15.533133625958 | etot = -14.6249037424478 +436000 ekin = 0.210560164856777 | erot = 0.698146912242834 | epot = -15.5336108195658 | etot = -14.6249037424662 +437000 ekin = 0.212539330538657 | erot = 0.69436686481977 | epot = -15.5318099378375 | etot = -14.6249037424791 +438000 ekin = 0.212789433625669 | erot = 0.689808070113577 | epot = -15.5275012462234 | etot = -14.6249037424842 +439000 ekin = 0.211224885327081 | erot = 0.684454087056256 | epot = -15.5205827148631 | etot = -14.6249037424798 +440000 ekin = 0.207897417438738 | erot = 0.678304934040362 | epot = -15.5111060939442 | etot = -14.6249037424651 +441000 ekin = 0.203002684917544 | erot = 0.671382822497087 | epot = -15.4992892498551 | etot = -14.6249037424404 +442000 ekin = 0.196876783893444 | erot = 0.663735946787442 | epot = -15.485516473087 | etot = -14.6249037424062 +443000 ekin = 0.189984458135359 | erot = 0.655440346227863 | epot = -15.4703285467267 | etot = -14.6249037423634 +444000 ekin = 0.182899715135716 | erot = 0.646600090309095 | epot = -15.4544035477587 | etot = -14.6249037423138 +445000 ekin = 0.176278659807256 | erot = 0.637346059016788 | epot = -15.4385284610839 | etot = -14.6249037422598 +446000 ekin = 0.170824489262319 | erot = 0.627833490901675 | epot = -15.4235617223679 | etot = -14.6249037422039 +447000 ekin = 0.167246115781588 | erot = 0.618238375507795 | epot = -15.4103882334389 | etot = -14.6249037421495 +448000 ekin = 0.166214016011178 | erot = 0.608752709244163 | epot = -15.3998704673549 | etot = -14.6249037420996 +449000 ekin = 0.168318002547464 | erot = 0.599578546515158 | epot = -15.3928002911194 | etot = -14.6249037420568 +450000 ekin = 0.174030350885997 | erot = 0.590920601689278 | epot = -15.3898546945991 | etot = -14.6249037420239 +451000 ekin = 0.183674309612449 | erot = 0.582976972210044 | epot = -15.3915550238259 | etot = -14.6249037420034 +452000 ekin = 0.197394458885136 | erot = 0.575927582957288 | epot = -15.3982257838406 | etot = -14.6249037419982 +453000 ekin = 0.21512429096355 | erot = 0.569920414706644 | epot = -15.4099484476817 | etot = -14.6249037420115 +454000 ekin = 0.236549344238021 | erot = 0.565056494271684 | epot = -15.4265095805563 | etot = -14.6249037420466 +455000 ekin = 0.26107066649251 | erot = 0.561375729613514 | epot = -15.4473501382118 | etot = -14.6249037421058 +456000 ekin = 0.287780783018564 | erot = 0.558846520705737 | epot = -15.4715310459135 | etot = -14.6249037421892 +457000 ekin = 0.315469350478398 | erot = 0.557362227355198 | epot = -15.4977353201268 | etot = -14.6249037422932 +458000 ekin = 0.342675461160486 | erot = 0.556746783054669 | epot = -15.5243259866254 | etot = -14.6249037424102 +459000 ekin = 0.367796771323547 | erot = 0.556770049266648 | epot = -15.5494705631187 | etot = -14.6249037425286 +460000 ekin = 0.389252836428699 | erot = 0.557171234684316 | epot = -15.5713278137469 | etot = -14.6249037426338 +461000 ekin = 0.405683830371934 | erot = 0.557686417732654 | epot = -15.588273990816 | etot = -14.6249037427114 +462000 ekin = 0.41615050976317 | erot = 0.558074591843087 | epot = -15.5991288443563 | etot = -14.62490374275 +463000 ekin = 0.420292029664587 | erot = 0.558136338549784 | epot = -15.6033321109585 | etot = -14.6249037427441 +464000 ekin = 0.418399545177946 | erot = 0.557720582602229 | epot = -15.6010238704766 | etot = -14.6249037426964 +465000 ekin = 0.411377435968348 | erot = 0.556717766126943 | epot = -15.592998944713 | etot = -14.6249037426177 +466000 ekin = 0.400588481170385 | erot = 0.555041504869352 | epot = -15.5805337285651 | etot = -14.6249037425254 +467000 ekin = 0.387608315925592 | erot = 0.552604267016079 | epot = -15.5651163253806 | etot = -14.6249037424389 +468000 ekin = 0.373939506071155 | erot = 0.549294716065804 | epot = -15.5481379645132 | etot = -14.6249037423763 +469000 ekin = 0.360748545285724 | erot = 0.544964338610985 | epot = -15.5306166262455 | etot = -14.6249037423488 +470000 ekin = 0.348685397522308 | erot = 0.539428754142175 | epot = -15.5130178940236 | etot = -14.6249037423592 +471000 ekin = 0.337825425309533 | erot = 0.532485282885717 | epot = -15.4952144505958 | etot = -14.6249037424005 +472000 ekin = 0.327743216876142 | erot = 0.523944004294882 | epot = -15.4765909636297 | etot = -14.6249037424587 +473000 ekin = 0.317695625905302 | erot = 0.513665869846428 | epot = -15.4562652382673 | etot = -14.6249037425156 +474000 ekin = 0.306866206293077 | erot = 0.501599410558585 | epot = -15.4333693594052 | etot = -14.6249037425536 +475000 ekin = 0.294611572516325 | erot = 0.487807694339578 | epot = -15.4073230094157 | etot = -14.6249037425598 +476000 ekin = 0.280654133646186 | erot = 0.472479343852861 | epot = -15.3780372200275 | etot = -14.6249037425285 +477000 ekin = 0.265182667318923 | erot = 0.45592098927681 | epot = -15.3460073990573 | etot = -14.6249037424616 +478000 ekin = 0.248846579356572 | erot = 0.438532535944384 | epot = -15.3122828576692 | etot = -14.6249037423683 +479000 ekin = 0.232654569021534 | erot = 0.420770062233477 | epot = -15.2783283735172 | etot = -14.6249037422622 +480000 ekin = 0.217807844647013 | erot = 0.403103245642619 | epot = -15.2458148324477 | etot = -14.6249037421581 +481000 ekin = 0.205508255202962 | erot = 0.385974572359883 | epot = -15.2163865696323 | etot = -14.6249037420695 +482000 ekin = 0.19678156694235 | erot = 0.369766310247464 | epot = -15.1914516191956 | etot = -14.6249037420058 +483000 ekin = 0.192346943568308 | erot = 0.354778814406232 | epot = -15.1720294999467 | etot = -14.6249037419722 +484000 ekin = 0.192548846646656 | erot = 0.341220938396417 | epot = -15.1586735270114 | etot = -14.6249037419683 +485000 ekin = 0.197351634264863 | erot = 0.329210924265139 | epot = -15.1514663005208 | etot = -14.6249037419908 +486000 ekin = 0.20638457111255 | erot = 0.318784712513067 | epot = -15.1500730256597 | etot = -14.6249037420341 +487000 ekin = 0.219018661980825 | erot = 0.30990833731601 | epot = -15.1538307413881 | etot = -14.6249037420913 +488000 ekin = 0.234457053485159 | erot = 0.302491737711703 | epot = -15.1618525333529 | etot = -14.624903742156 +489000 ekin = 0.251825722281652 | erot = 0.296402451840958 | epot = -15.1731319163445 | etot = -14.6249037422219 +490000 ekin = 0.270257579251709 | erot = 0.291478772534598 | epot = -15.1866400940702 | etot = -14.6249037422839 +491000 ekin = 0.288968023939754 | erot = 0.287542686829926 | epot = -15.2014144531061 | etot = -14.6249037423365 +492000 ekin = 0.307321746939228 | erot = 0.284413165332613 | epot = -15.2166386546469 | etot = -14.6249037423751 +493000 ekin = 0.324889192266724 | erot = 0.281920128741297 | epot = -15.2317130634048 | etot = -14.6249037423968 +494000 ekin = 0.34148788338571 | erot = 0.279918789014045 | epot = -15.2463104147988 | etot = -14.6249037423991 +495000 ekin = 0.357200801059907 | erot = 0.27830316795437 | epot = -15.2604077113965 | etot = -14.6249037423822 +496000 ekin = 0.372363075865331 | erot = 0.277016625443997 | epot = -15.2742834436586 | etot = -14.6249037423492 +497000 ekin = 0.387510424728836 | erot = 0.276056483801624 | epot = -15.2884706508366 | etot = -14.6249037423061 +498000 ekin = 0.40328774473455 | erot = 0.275469725413449 | epot = -15.3036612124099 | etot = -14.6249037422619 +499000 ekin = 0.420322923931638 | erot = 0.275337682298311 | epot = -15.3205643484574 | etot = -14.6249037422275 +500000 ekin = 0.439078206868906 | erot = 0.275749832423424 | epot = -15.3397317815068 | etot = -14.6249037422144 +501000 ekin = 0.459699055392479 | erot = 0.27677002458918 | epot = -15.3613728222145 | etot = -14.6249037422328 +502000 ekin = 0.481887975237045 | erot = 0.278401857022953 | epot = -15.3851935745487 | etot = -14.6249037422887 +503000 ekin = 0.504836001699661 | erot = 0.280562273427077 | epot = -15.4103020175081 | etot = -14.6249037423814 +504000 ekin = 0.527242963720809 | erot = 0.283072520273854 | epot = -15.4352192264968 | etot = -14.6249037425021 +505000 ekin = 0.547444055754969 | erot = 0.285672032586941 | epot = -15.4580198309761 | etot = -14.6249037426342 +506000 ekin = 0.563636138783675 | erot = 0.288055811210013 | epot = -15.4765956927492 | etot = -14.6249037427555 +507000 ekin = 0.574166796919079 | erot = 0.289928574131231 | epot = -15.488999113894 | etot = -14.6249037428437 +508000 ekin = 0.57782515130048 | erot = 0.291063326861402 | epot = -15.4937922210432 | etot = -14.6249037428813 +509000 ekin = 0.574066827021413 | erot = 0.291350176078827 | epot = -15.4903207459603 | etot = -14.6249037428601 +510000 ekin = 0.563118031117931 | erot = 0.290823209378486 | epot = -15.4788449832791 | etot = -14.6249037427827 +511000 ekin = 0.545937816053972 | erot = 0.289659846600232 | epot = -15.4605014053163 | etot = -14.6249037426621 +512000 ekin = 0.52405192466186 | erot = 0.2881539193295 | epot = -15.4371095865088 | etot = -14.6249037425175 +513000 ekin = 0.499300074198536 | erot = 0.28667044386956 | epot = -15.4108742604381 | etot = -14.62490374237 +514000 ekin = 0.473556830411034 | erot = 0.285593013544196 | epot = -15.3840535861943 | etot = -14.6249037422391 +515000 ekin = 0.448481344235602 | erot = 0.285274677057636 | epot = -15.3586597634315 | etot = -14.6249037421383 +516000 ekin = 0.425336124988924 | erot = 0.286000471485298 | epot = -15.3362403385491 | etot = -14.6249037420749 +517000 ekin = 0.404895133581714 | erot = 0.287965811661741 | epot = -15.3177646872924 | etot = -14.624903742049 +518000 ekin = 0.387441371960463 | erot = 0.29127124708814 | epot = -15.3036163611039 | etot = -14.6249037420553 +519000 ekin = 0.372839035853544 | erot = 0.295931281214217 | epot = -15.2936740591526 | etot = -14.6249037420848 +520000 ekin = 0.360656186943702 | erot = 0.301893194868378 | epot = -15.2874531239385 | etot = -14.6249037421264 +521000 ekin = 0.350310207444023 | erot = 0.30906098360492 | epot = -15.2842749332187 | etot = -14.6249037421697 +522000 ekin = 0.341208800540165 | erot = 0.317319408449295 | epot = -15.2834319511959 | etot = -14.6249037422064 +523000 ekin = 0.332862997937259 | erot = 0.326553653087547 | epot = -15.2843203932564 | etot = -14.6249037422316 +524000 ekin = 0.324955020060425 | erot = 0.336661144000779 | epot = -15.2865199063054 | etot = -14.6249037422442 +525000 ekin = 0.317352570821777 | erot = 0.347553686772866 | epot = -15.2898099998417 | etot = -14.6249037422471 +526000 ekin = 0.310071537936686 | erot = 0.359150063852697 | epot = -15.2941253440357 | etot = -14.6249037422464 +527000 ekin = 0.30319969763028 | erot = 0.371361343284829 | epot = -15.2994647831646 | etot = -14.6249037422495 +528000 ekin = 0.296802852838071 | erot = 0.384072970478812 | epot = -15.3057795655796 | etot = -14.6249037422627 +529000 ekin = 0.290839689447108 | erot = 0.397128838352017 | epot = -15.3128722700896 | etot = -14.6249037422905 +530000 ekin = 0.285110822260319 | erot = 0.410322608856454 | epot = -15.320337173449 | etot = -14.6249037423323 +531000 ekin = 0.279260366287054 | erot = 0.423400398731268 | epot = -15.3275645074017 | etot = -14.6249037423834 +532000 ekin = 0.272835705905111 | erot = 0.4360765883685 | epot = -15.3338160367088 | etot = -14.6249037424352 +533000 ekin = 0.265395406955148 | erot = 0.448061330488109 | epot = -15.3383604799197 | etot = -14.6249037424764 +534000 ekin = 0.256640351799918 | erot = 0.459095045026538 | epot = -15.3406391393234 | etot = -14.6249037424969 +535000 ekin = 0.246533633694114 | erot = 0.46898274217995 | epot = -15.3404201183641 | etot = -14.62490374249 +536000 ekin = 0.235373881374739 | erot = 0.477620282695672 | epot = -15.3378979065248 | etot = -14.6249037424544 +537000 ekin = 0.223795203401919 | erot = 0.485006039595133 | epot = -15.3337049853922 | etot = -14.6249037423951 +538000 ekin = 0.212682661997928 | erot = 0.491234540507361 | epot = -15.3288209448297 | etot = -14.6249037423244 +539000 ekin = 0.203011536568405 | erot = 0.496472671627705 | epot = -15.3243879504539 | etot = -14.6249037422578 +540000 ekin = 0.195638496926135 | erot = 0.50092291227584 | epot = -15.3214651514142 | etot = -14.6249037422123 +541000 ekin = 0.191090437374276 | erot = 0.504781043299091 | epot = -15.3207752228744 | etot = -14.624903742201 +542000 ekin = 0.189407567632742 | erot = 0.508197267609352 | epot = -15.3225085774713 | etot = -14.6249037422292 +543000 ekin = 0.190094034781292 | erot = 0.511249275630852 | epot = -15.326247052704 | etot = -14.6249037422918 +544000 ekin = 0.192205662500225 | erot = 0.513933300995961 | epot = -15.3310427058708 | etot = -14.6249037423746 +545000 ekin = 0.194562943958487 | erot = 0.516174993404676 | epot = -15.3356416798199 | etot = -14.6249037424567 +546000 ekin = 0.196033343259802 | erot = 0.517857026727554 | epot = -15.3387941125054 | etot = -14.624903742518 +547000 ekin = 0.19580143908636 | erot = 0.518856237019682 | epot = -15.3395614186506 | etot = -14.6249037425445 +548000 ekin = 0.193552178457268 | erot = 0.519081068513129 | epot = -15.3375369895014 | etot = -14.624903742531 +549000 ekin = 0.189527872077315 | erot = 0.518500763845738 | epot = -15.332932378404 | etot = -14.6249037424809 +550000 ekin = 0.184464697192282 | erot = 0.517160608017039 | epot = -15.3265290476137 | etot = -14.6249037424044 +551000 ekin = 0.179447519613205 | erot = 0.515181377054168 | epot = -15.3195326389812 | etot = -14.6249037423139 +552000 ekin = 0.175731062294521 | erot = 0.512744588095886 | epot = -15.3133793926124 | etot = -14.624903742222 +553000 ekin = 0.174564310045835 | erot = 0.510067400325703 | epot = -15.3095354525117 | etot = -14.6249037421402 +554000 ekin = 0.177036897100683 | erot = 0.507372062614515 | epot = -15.309312701793 | etot = -14.6249037420778 +555000 ekin = 0.183953653121175 | erot = 0.504855061241007 | epot = -15.3137124564046 | etot = -14.6249037420424 +556000 ekin = 0.195740677803854 | erot = 0.502660902829331 | epot = -15.3233053226717 | etot = -14.6249037420385 +557000 ekin = 0.212389174813147 | erot = 0.500864749566708 | epot = -15.338157666447 | etot = -14.6249037420672 +558000 ekin = 0.23344502097276 | erot = 0.499466731744655 | epot = -15.357815494843 | etot = -14.6249037421256 +559000 ekin = 0.258048678277938 | erot = 0.498398734230019 | epot = -15.3813511547153 | etot = -14.6249037422074 +560000 ekin = 0.285022157939512 | erot = 0.49754195086514 | epot = -15.4074678511078 | etot = -14.6249037423032 +561000 ekin = 0.312990622171654 | erot = 0.496751658909336 | epot = -15.4346460234837 | etot = -14.6249037424027 +562000 ekin = 0.340519848729776 | erot = 0.495884310853372 | epot = -15.4613079020793 | etot = -14.6249037424961 +563000 ekin = 0.366249237356 | erot = 0.494821962716246 | epot = -15.4859749426474 | etot = -14.6249037425751 +564000 ekin = 0.389003340228442 | erot = 0.493490109026911 | epot = -15.5073971918898 | etot = -14.6249037426344 +565000 ekin = 0.407871381975258 | erot = 0.491866632343677 | epot = -15.5246417569902 | etot = -14.6249037426713 +566000 ekin = 0.422251605412405 | erot = 0.489981232304148 | epot = -15.537136580402 | etot = -14.6249037426854 +567000 ekin = 0.431863045464181 | erot = 0.48790647095657 | epot = -15.5446732590993 | etot = -14.6249037426785 +568000 ekin = 0.436733840917554 | erot = 0.485743252286935 | epot = -15.5473808358579 | etot = -14.6249037426534 +569000 ekin = 0.437172173178126 | erot = 0.483603786385869 | epot = -15.5456797021773 | etot = -14.6249037426133 +570000 ekin = 0.433727138645419 | erot = 0.481595978794116 | epot = -15.5402268600013 | etot = -14.6249037425617 +571000 ekin = 0.427141808143026 | erot = 0.479812578148763 | epot = -15.5318581287941 | etot = -14.6249037425023 +572000 ekin = 0.418294466660563 | erot = 0.478326721684033 | epot = -15.5215249307844 | etot = -14.6249037424398 +573000 ekin = 0.408121101334992 | erot = 0.477193277920611 | epot = -15.5102181216358 | etot = -14.6249037423802 +574000 ekin = 0.397514818217457 | erot = 0.476453234967311 | epot = -15.4988717955158 | etot = -14.6249037423311 +575000 ekin = 0.387207144489171 | erot = 0.476137354470425 | epot = -15.4882482412599 | etot = -14.6249037423003 +576000 ekin = 0.377649119217314 | erot = 0.476266044933562 | epot = -15.4788189064453 | etot = -14.6249037422944 +577000 ekin = 0.368920817132226 | erot = 0.476844730976786 | epot = -15.4706692904254 | etot = -14.6249037423164 +578000 ekin = 0.360700785230741 | erot = 0.477856883134822 | epot = -15.4634614107288 | etot = -14.6249037423632 +579000 ekin = 0.352319179858308 | erot = 0.479258927577157 | epot = -15.4564818498611 | etot = -14.6249037424256 +580000 ekin = 0.342901425190187 | erot = 0.480981430412776 | epot = -15.4487865980922 | etot = -14.6249037424893 +581000 ekin = 0.331586894252575 | erot = 0.482939076923953 | epot = -15.4394297137127 | etot = -14.6249037425362 +582000 ekin = 0.317784488003998 | erot = 0.485048781539638 | epot = -15.4277370120932 | etot = -14.6249037425495 +583000 ekin = 0.301409490236239 | erot = 0.487252029394849 | epot = -15.4135652621486 | etot = -14.6249037425175 +584000 ekin = 0.283039202393957 | erot = 0.489535511256142 | epot = -15.3974784560878 | etot = -14.6249037424377 +585000 ekin = 0.263933313487419 | erot = 0.491944128120081 | epot = -15.380781183926 | etot = -14.6249037423185 +586000 ekin = 0.245890887800433 | erot = 0.494582820571413 | epot = -15.3653774505512 | etot = -14.6249037421793 +587000 ekin = 0.230956405620081 | erot = 0.497607010278675 | epot = -15.3534671579451 | etot = -14.6249037420464 +588000 ekin = 0.221033841917523 | erot = 0.501205839010948 | epot = -15.3471434228734 | etot = -14.624903741945 +589000 ekin = 0.21750442850326 | erot = 0.505584588308524 | epot = -15.3479927587061 | etot = -14.6249037418943 +590000 ekin = 0.220953423088753 | erot = 0.510952138426249 | epot = -15.3568093034155 | etot = -14.6249037419005 +591000 ekin = 0.231083134064746 | erot = 0.517515644130575 | epot = -15.3735025201508 | etot = -14.6249037419554 +592000 ekin = 0.246829245753635 | erot = 0.525479282587494 | epot = -15.3972122703833 | etot = -14.6249037420422 +593000 ekin = 0.26662894973047 | erot = 0.535039778666637 | epot = -15.4265724705377 | etot = -14.6249037421406 +594000 ekin = 0.288743434935807 | erot = 0.546371032865614 | epot = -15.4600182100362 | etot = -14.6249037422348 +595000 ekin = 0.311533695301779 | erot = 0.559594229359546 | epot = -15.4960316669788 | etot = -14.6249037423175 +596000 ekin = 0.3336243482615 | erot = 0.574736425374656 | epot = -15.5332645160253 | etot = -14.6249037423892 +597000 ekin = 0.353943370598348 | erot = 0.591686591895555 | epot = -15.57053370495 | etot = -14.6249037424561 +598000 ekin = 0.371670846224556 | erot = 0.610160828224063 | epot = -15.6067354169738 | etot = -14.6249037425252 +599000 ekin = 0.386151688530433 | erot = 0.629687420924883 | epot = -15.6407428520557 | etot = -14.6249037426004 +600000 ekin = 0.396824670884606 | erot = 0.649618644309941 | epot = -15.6713470578748 | etot = -14.6249037426803 +601000 ekin = 0.403202067553919 | erot = 0.669171693345246 | epot = -15.6972775036573 | etot = -14.6249037427582 +602000 ekin = 0.40490852829975 | erot = 0.687495721385519 | epot = -15.7173079925082 | etot = -14.6249037428229 +603000 ekin = 0.401765041348506 | erot = 0.703757265562631 | epot = -15.7304260497733 | etot = -14.6249037428622 +604000 ekin = 0.393886240081525 | erot = 0.717231476889702 | epot = -15.7360214598372 | etot = -14.624903742866 +605000 ekin = 0.38175038495462 | erot = 0.727382711583425 | epot = -15.7340368393683 | etot = -14.6249037428302 +606000 ekin = 0.366205114566941 | erot = 0.733917584160155 | epot = -15.725026441486 | etot = -14.6249037427589 +607000 ekin = 0.348389460814908 | erot = 0.736798185090599 | epot = -15.7100913885695 | etot = -14.624903742664 +608000 ekin = 0.329579787369096 | erot = 0.736212623478789 | epot = -15.6906961534101 | etot = -14.6249037425622 +609000 ekin = 0.310994196071395 | erot = 0.73251127479451 | epot = -15.6684092133368 | etot = -14.6249037424709 +610000 ekin = 0.293604835884145 | erot = 0.726125549058765 | epot = -15.6446341273466 | etot = -14.6249037424037 +611000 ekin = 0.278004208601941 | erot = 0.717488389875027 | epot = -15.620396340845 | etot = -14.624903742368 +612000 ekin = 0.264353214552908 | erot = 0.706972008379807 | epot = -15.5962289652964 | etot = -14.6249037423637 +613000 ekin = 0.252415280668165 | erot = 0.694851301360494 | epot = -15.5721703244133 | etot = -14.6249037423847 +614000 ekin = 0.241662201716805 | erot = 0.681294462599433 | epot = -15.5478604067365 | etot = -14.6249037424203 +615000 ekin = 0.231427318529322 | erot = 0.666377599992121 | epot = -15.5227086609789 | etot = -14.6249037424574 +616000 ekin = 0.221078258759027 | erot = 0.650117838829056 | epot = -15.4960998400712 | etot = -14.6249037424831 +617000 ekin = 0.210180390467373 | erot = 0.632518274251274 | epot = -15.4676024072048 | etot = -14.6249037424862 +618000 ekin = 0.19862150965634 | erot = 0.61361713210071 | epot = -15.437142384217 | etot = -14.6249037424599 +619000 ekin = 0.186670442213662 | erot = 0.593532504056955 | epot = -15.4051066886746 | etot = -14.6249037424039 +620000 ekin = 0.174951539061879 | erot = 0.572493952083693 | epot = -15.3723492334697 | etot = -14.6249037423241 +621000 ekin = 0.164335257152339 | erot = 0.550854196820419 | epot = -15.3400931962051 | etot = -14.6249037422323 +622000 ekin = 0.15576803968181 | erot = 0.529078173717942 | epot = -15.3097499555427 | etot = -14.6249037421429 +623000 ekin = 0.150083571178598 | erot = 0.507711807337566 | epot = -15.2826991205848 | etot = -14.6249037420687 +624000 ekin = 0.147843467415458 | erot = 0.487337070698791 | epot = -15.2600842801331 | etot = -14.6249037420188 +625000 ekin = 0.149245521580975 | erot = 0.468521842126362 | epot = -15.242671105704 | etot = -14.6249037419967 +626000 ekin = 0.154116108891131 | erot = 0.451772481731462 | epot = -15.2307923326229 | etot = -14.6249037420003 +627000 ekin = 0.161979086426179 | erot = 0.437494698740194 | epot = -15.2243775271902 | etot = -14.6249037420239 +628000 ekin = 0.172174902879175 | erot = 0.425965324893585 | epot = -15.2230439698325 | etot = -14.6249037420598 +629000 ekin = 0.183995029152314 | erot = 0.417314987668265 | epot = -15.2262137589216 | etot = -14.624903742101 +630000 ekin = 0.196798066694665 | erot = 0.411519917956496 | epot = -15.2332217267944 | etot = -14.6249037421432 +631000 ekin = 0.210082131921541 | erot = 0.408400457423892 | epot = -15.2433863315305 | etot = -14.6249037421851 +632000 ekin = 0.223500184825895 | erot = 0.407624312389087 | epot = -15.2560282394437 | etot = -14.6249037422287 +633000 ekin = 0.236818662196578 | erot = 0.408714108140466 | epot = -15.2704365126158 | etot = -14.6249037422787 +634000 ekin = 0.249833574952738 | erot = 0.411060882466515 | epot = -15.2857981997594 | etot = -14.6249037423402 +635000 ekin = 0.262270239999152 | erot = 0.413946987959646 | epot = -15.3011209703752 | etot = -14.6249037424164 +636000 ekin = 0.273700147361468 | erot = 0.416582412016232 | epot = -15.315186301884 | etot = -14.6249037425063 +637000 ekin = 0.283507856899438 | erot = 0.418156955201586 | epot = -15.3265685547044 | etot = -14.6249037426034 +638000 ekin = 0.290930324554196 | erot = 0.417906927432445 | epot = -15.3337409946819 | etot = -14.6249037426952 +639000 ekin = 0.295171730169193 | erot = 0.415189912094696 | epot = -15.3352653850304 | etot = -14.6249037427665 +640000 ekin = 0.29557345321463 | erot = 0.409556450349033 | epot = -15.3300336463655 | etot = -14.6249037428018 +641000 ekin = 0.291798784614145 | erot = 0.400805216305268 | epot = -15.3175077437091 | etot = -14.6249037427896 +642000 ekin = 0.283982821763269 | erot = 0.389009767281603 | epot = -15.2978963317707 | etot = -14.6249037427259 +643000 ekin = 0.272803834295158 | erot = 0.374510198234827 | epot = -15.2722177751453 | etot = -14.6249037426153 +644000 ekin = 0.259451287281963 | erot = 0.35787030323495 | epot = -15.242225332988 | etot = -14.6249037424711 +645000 ekin = 0.24549053850944 | erot = 0.339807577757951 | epot = -15.2102018585798 | etot = -14.6249037423124 +646000 ekin = 0.232646751227162 | erot = 0.321107525182429 | epot = -15.1786580185707 | etot = -14.6249037421611 +647000 ekin = 0.222545810224123 | erot = 0.302534738054695 | epot = -15.1499842903174 | etot = -14.6249037420386 +648000 ekin = 0.216457466201495 | erot = 0.28475201940792 | epot = -15.1261132275715 | etot = -14.624903741962 +649000 ekin = 0.215087078764636 | erot = 0.268256849270223 | epot = -15.1082476699766 | etot = -14.6249037419418 +650000 ekin = 0.218457489209105 | erot = 0.253342374384717 | epot = -15.0967036055721 | etot = -14.6249037419783 +651000 ekin = 0.225910420497396 | erot = 0.240087663214758 | epot = -15.0909018257745 | etot = -14.6249037420624 +652000 ekin = 0.236236377394498 | erot = 0.228379019530553 | epot = -15.0895191391008 | etot = -14.6249037421757 +653000 ekin = 0.247915496411967 | erot = 0.217959688821804 | epot = -15.0907789275281 | etot = -14.6249037422943 +654000 ekin = 0.259425494352017 | erot = 0.20850030571605 | epot = -15.0928295424613 | etot = -14.6249037423932 +655000 ekin = 0.269554558208103 | erot = 0.199677958220037 | epot = -15.0941362588799 | etot = -14.6249037424518 +656000 ekin = 0.277652649608963 | erot = 0.191249336850249 | epot = -15.0938057289172 | etot = -14.624903742458 +657000 ekin = 0.283765747905228 | erot = 0.183104207684344 | epot = -15.0917736980005 | etot = -14.6249037424109 +658000 ekin = 0.288620908153343 | erot = 0.175289536735983 | epot = -15.088814187211 | etot = -14.6249037423216 +659000 ekin = 0.293459924910629 | erot = 0.16800102740562 | epot = -15.0863646945268 | etot = -14.6249037422106 +660000 ekin = 0.299750121924184 | erot = 0.161545913295631 | epot = -15.0861997773238 | etot = -14.624903742104 +661000 ekin = 0.30882794580141 | erot = 0.156286808494636 | epot = -15.0900184963241 | etot = -14.624903742028 +662000 ekin = 0.321550844182293 | erot = 0.152579955314811 | epot = -15.0990345415002 | etot = -14.6249037420031 +663000 ekin = 0.338040404323162 | erot = 0.150721656676881 | epot = -15.1136658030376 | etot = -14.6249037420375 +664000 ekin = 0.35758869637966 | erot = 0.150913925254683 | epot = -15.1334063637598 | etot = -14.6249037421255 +665000 ekin = 0.378766116436051 | erot = 0.153254852725981 | epot = -15.1569247114091 | etot = -14.6249037422471 +666000 ekin = 0.399716130930405 | erot = 0.157752003177184 | epot = -15.1823718764818 | etot = -14.6249037423742 +667000 ekin = 0.418564373573293 | erot = 0.16435019288794 | epot = -15.2078183089394 | etot = -14.6249037424782 +668000 ekin = 0.433827740573583 | erot = 0.172960630437096 | epot = -15.2316921135496 | etot = -14.6249037425389 +669000 ekin = 0.444701001629416 | erot = 0.183478145303361 | epot = -15.2530828894841 | etot = -14.6249037425513 +670000 ekin = 0.451136418415458 | erot = 0.195778468142474 | epot = -15.2718186290843 | etot = -14.6249037425264 +671000 ekin = 0.453701004148267 | erot = 0.209695862329476 | epot = -15.2883006089635 | etot = -14.6249037424858 +672000 ekin = 0.453273827000247 | erot = 0.224990306459319 | epot = -15.3031678759134 | etot = -14.6249037424539 +673000 ekin = 0.450699702660583 | erot = 0.241319095059427 | epot = -15.3169225401685 | etot = -14.6249037424485 +674000 ekin = 0.446523488449384 | erot = 0.258227823779524 | epot = -15.3296550547041 | etot = -14.6249037424752 +675000 ekin = 0.440889624591433 | erot = 0.275170305160563 | epot = -15.3409636722771 | etot = -14.6249037425251 +676000 ekin = 0.43362448115233 | erot = 0.29155830650734 | epot = -15.3500865302388 | etot = -14.6249037425792 +677000 ekin = 0.424453634855728 | erot = 0.306833290384575 | epot = -15.356190667856 | etot = -14.6249037426157 +678000 ekin = 0.413265176464919 | erot = 0.320546114280114 | epot = -15.3587150333616 | etot = -14.6249037426165 +679000 ekin = 0.400321537246337 | erot = 0.33242808876456 | epot = -15.3576533685843 | etot = -14.6249037425734 +680000 ekin = 0.386341988792883 | erot = 0.342437977069693 | epot = -15.3536837083532 | etot = -14.6249037424906 +681000 ekin = 0.372417408218802 | erot = 0.350774050475061 | epot = -15.3480952010793 | etot = -14.6249037423855 +682000 ekin = 0.359769645089127 | erot = 0.357847594355724 | epot = -15.3425209817278 | etot = -14.624903742283 +683000 ekin = 0.349419724484513 | erot = 0.364223142874507 | epot = -15.3385466095678 | etot = -14.6249037422088 +684000 ekin = 0.341867426589617 | erot = 0.370539083006542 | epot = -15.3373102517771 | etot = -14.6249037421809 +685000 ekin = 0.336892967753541 | erot = 0.377427285880855 | epot = -15.3392239958376 | etot = -14.6249037422032 +686000 ekin = 0.333560575457532 | erot = 0.385449795149527 | epot = -15.3439141128706 | etot = -14.6249037422635 +687000 ekin = 0.330440845245698 | erot = 0.395064019975185 | epot = -15.3504086075581 | etot = -14.6249037423373 +688000 ekin = 0.325996654363842 | erot = 0.406617593545993 | epot = -15.3575179903049 | etot = -14.6249037423951 +689000 ekin = 0.31902375237829 | erot = 0.420363991129875 | epot = -15.3642914859202 | etot = -14.6249037424121 +690000 ekin = 0.309020969989285 | erot = 0.436483939358184 | epot = -15.3704086517225 | etot = -14.624903742375 +691000 ekin = 0.296388973949697 | erot = 0.455097572739975 | epot = -15.3763902889758 | etot = -14.6249037422861 +692000 ekin = 0.282408410636572 | erot = 0.476257707732277 | epot = -15.383569860531 | etot = -14.6249037421622 +693000 ekin = 0.26900853085206 | erot = 0.499923033173746 | epot = -15.3938353060564 | etot = -14.6249037420305 +694000 ekin = 0.258387685788816 | erot = 0.525918285140374 | epot = -15.4092097128507 | etot = -14.6249037419215 +695000 ekin = 0.252576275208241 | erot = 0.553894058809539 | epot = -15.4313740758797 | etot = -14.624903741862 +696000 ekin = 0.253038186234903 | erot = 0.583300660396082 | epot = -15.4612425885006 | etot = -14.6249037418696 +697000 ekin = 0.260392018277369 | erot = 0.613388418368354 | epot = -15.4986841785946 | etot = -14.6249037419489 +698000 ekin = 0.274304391463235 | erot = 0.643241879182175 | epot = -15.5424500127355 | etot = -14.6249037420901 +699000 ekin = 0.293570250406476 | erot = 0.671848180608583 | epot = -15.5903221732866 | etot = -14.6249037422715 +700000 ekin = 0.316355070233252 | erot = 0.698191700482076 | epot = -15.6394505131798 | etot = -14.6249037424645 +701000 ekin = 0.340538337282147 | erot = 0.721359481465404 | epot = -15.6868015613873 | etot = -14.6249037426397 +702000 ekin = 0.364075443764542 | erot = 0.740637254693957 | epot = -15.7296164412326 | etot = -14.6249037427741 +703000 ekin = 0.385294321874673 | erot = 0.755576369453691 | epot = -15.7657744341838 | etot = -14.6249037428555 +704000 ekin = 0.403066716719495 | erot = 0.766018576886853 | epot = -15.7939890364902 | etot = -14.6249037428839 +705000 ekin = 0.416833588997526 | erot = 0.772075474099313 | epot = -15.8138128059661 | etot = -14.6249037428693 +706000 ekin = 0.426510451502379 | erot = 0.774072055031553 | epot = -15.8254862493606 | etot = -14.6249037428266 +707000 ekin = 0.432328070474044 | erot = 0.772470813769757 | epot = -15.8297026270148 | etot = -14.624903742771 +708000 ekin = 0.434671210546527 | erot = 0.76779427950511 | epot = -15.827369232765 | etot = -14.6249037427133 +709000 ekin = 0.433963855684076 | erot = 0.760560754832016 | epot = -15.8194283531749 | etot = -14.6249037426588 +710000 ekin = 0.430621214402443 | erot = 0.751241421805289 | epot = -15.8067663788153 | etot = -14.6249037426076 +711000 ekin = 0.425061028816158 | erot = 0.740240555545361 | epot = -15.7902053269182 | etot = -14.6249037425567 +712000 ekin = 0.417748693286293 | erot = 0.727895913280463 | epot = -15.7705483490692 | etot = -14.6249037425024 +713000 ekin = 0.409245407745191 | erot = 0.714493617369743 | epot = -15.748642767557 | etot = -14.624903742442 +714000 ekin = 0.400233112896686 | erot = 0.700290376393996 | epot = -15.725427231666 | etot = -14.6249037423753 +715000 ekin = 0.391499218629782 | erot = 0.685535269234813 | epot = -15.7019382301699 | etot = -14.6249037423053 +716000 ekin = 0.38387465328674 | erot = 0.670483824808895 | epot = -15.6792622203343 | etot = -14.6249037422387 +717000 ekin = 0.37812966517224 | erot = 0.655399296057453 | epot = -15.6584327034141 | etot = -14.6249037421844 +718000 ekin = 0.374843116813924 | erot = 0.640539821857324 | epot = -15.6402866808232 | etot = -14.6249037421519 +719000 ekin = 0.374271424141617 | erot = 0.626134666228947 | epot = -15.6253098325198 | etot = -14.6249037421492 +720000 ekin = 0.376249546442333 | erot = 0.612356169201708 | epot = -15.6135094578241 | etot = -14.62490374218 +721000 ekin = 0.38015578315651 | erot = 0.599295758360665 | epot = -15.6043552837594 | etot = -14.6249037422422 +722000 ekin = 0.384962761439327 | erot = 0.586951574250039 | epot = -15.5968180780159 | etot = -14.6249037423266 +723000 ekin = 0.38937982338218 | erot = 0.575232003297926 | epot = -15.5895155690983 | etot = -14.6249037424182 +724000 ekin = 0.392071125784558 | erot = 0.563975606697306 | epot = -15.5809504749809 | etot = -14.6249037424991 +725000 ekin = 0.391913283459399 | erot = 0.552983740178749 | epot = -15.5698007661892 | etot = -14.6249037425511 +726000 ekin = 0.388241956533271 | erot = 0.542058916015903 | epot = -15.5552046151099 | etot = -14.6249037425608 +727000 ekin = 0.381032991792366 | erot = 0.531040454531963 | epot = -15.5369771888461 | etot = -14.6249037425218 +728000 ekin = 0.370971903191828 | erot = 0.519829082375402 | epot = -15.515704728005 | etot = -14.6249037424378 +729000 ekin = 0.359388263612358 | erot = 0.50839572980859 | epot = -15.4926877357432 | etot = -14.6249037423222 +730000 ekin = 0.348057580439132 | erot = 0.496773021024845 | epot = -15.4697343436589 | etot = -14.6249037421949 +731000 ekin = 0.338902689198661 | erot = 0.485032671408036 | epot = -15.4488391026864 | etot = -14.6249037420797 +732000 ekin = 0.333649662944534 | erot = 0.473255762297357 | epot = -15.4318091672407 | etot = -14.6249037419988 +733000 ekin = 0.333505576675517 | erot = 0.461504910073763 | epot = -15.4199142287177 | etot = -14.6249037419685 +734000 ekin = 0.338924758983124 | erot = 0.44980725448349 | epot = -15.4136357554609 | etot = -14.6249037419943 +735000 ekin = 0.34951546857607 | erot = 0.438154711902834 | epot = -15.41257392255 | etot = -14.6249037420711 +736000 ekin = 0.364111355273647 | erot = 0.426523255164468 | epot = -15.4155383526203 | etot = -14.6249037421822 +737000 ekin = 0.38099571977356 | erot = 0.414906900972945 | epot = -15.4208063630506 | etot = -14.6249037423041 +738000 ekin = 0.398229414670415 | erot = 0.403356227833102 | epot = -15.4264893849155 | etot = -14.624903742412 +739000 ekin = 0.414005860072354 | erot = 0.392007798568672 | epot = -15.4309174011272 | etot = -14.6249037424862 +740000 ekin = 0.426948743961824 | erot = 0.381091720704565 | epot = -15.4329442071836 | etot = -14.6249037425172 +741000 ekin = 0.43628364768211 | erot = 0.370910229391996 | epot = -15.4320976195812 | etot = -14.6249037425071 +742000 ekin = 0.44185000182603 | erot = 0.361789064611378 | epot = -15.4285428089066 | etot = -14.6249037424692 +743000 ekin = 0.443963491146499 | erot = 0.354012421291944 | epot = -15.4228796548611 | etot = -14.6249037424227 +744000 ekin = 0.4431781085151 | erot = 0.347758127978473 | epot = -15.4158399788814 | etot = -14.6249037423879 +745000 ekin = 0.440021184884499 | erot = 0.343050543545547 | epot = -15.4079754708096 | etot = -14.6249037423796 +746000 ekin = 0.434779146250304 | erot = 0.339744491074578 | epot = -15.3994273797281 | etot = -14.6249037424032 +747000 ekin = 0.427396883604757 | erot = 0.337545938414333 | epot = -15.3898465644716 | etot = -14.6249037424525 +748000 ekin = 0.417523045840628 | erot = 0.336066252171896 | epot = -15.3784930405232 | etot = -14.6249037425107 +749000 ekin = 0.404692764111473 | erot = 0.334898725161965 | epot = -15.3644952318288 | etot = -14.6249037425554 +750000 ekin = 0.388596287616679 | erot = 0.333700338300972 | epot = -15.3472003684819 | etot = -14.6249037425642 +751000 ekin = 0.369348367994066 | erot = 0.332259621152988 | epot = -15.3265117316703 | etot = -14.6249037425233 +752000 ekin = 0.347662572336739 | erot = 0.330533807750213 | epot = -15.3031001225191 | etot = -14.6249037424322 +753000 ekin = 0.324856373470614 | erot = 0.328645172902147 | epot = -15.2784052886784 | etot = -14.6249037423056 +754000 ekin = 0.302664104351481 | erot = 0.326836116136386 | epot = -15.2544039626582 | etot = -14.6249037421703 +755000 ekin = 0.28289840530598 | erot = 0.325392677389915 | epot = -15.2331948247539 | etot = -14.624903742058 +756000 ekin = 0.267052130149329 | erot = 0.324553861439878 | epot = -15.2165097335856 | etot = -14.6249037419964 +757000 ekin = 0.255952872034472 | erot = 0.324427480977821 | epot = -15.2052840950144 | etot = -14.6249037420021 +758000 ekin = 0.24956686325796 | erot = 0.324931841856735 | epot = -15.1994024471903 | etot = -14.6249037420756 +759000 ekin = 0.247007285742123 | erot = 0.325777353497946 | epot = -15.1976883814417 | etot = -14.6249037422016 +760000 ekin = 0.246749335490671 | erot = 0.326494279609754 | epot = -15.1981473574522 | etot = -14.6249037423518 +761000 ekin = 0.247004464362874 | erot = 0.326503456901681 | epot = -15.1984116637553 | etot = -14.6249037424907 +762000 ekin = 0.246168267683208 | erot = 0.325217160868209 | epot = -15.1962891711361 | etot = -14.6249037425847 +763000 ekin = 0.243236270174742 | erot = 0.322149322885115 | epot = -15.1902893356692 | etot = -14.6249037426093 +764000 ekin = 0.238083572628182 | erot = 0.31701054114686 | epot = -15.1799978563319 | etot = -14.6249037425569 +765000 ekin = 0.231530329806237 | erot = 0.309765883621403 | epot = -15.166199955866 | etot = -14.6249037424384 +766000 ekin = 0.225163449189886 | erot = 0.300642577938324 | epot = -15.1507097694095 | etot = -14.6249037422813 +767000 ekin = 0.220947037641663 | erot = 0.29008793628379 | epot = -15.1359387160491 | etot = -14.6249037421236 +768000 ekin = 0.220714417705789 | erot = 0.278690999515915 | epot = -15.1243091592251 | etot = -14.6249037420034 +769000 ekin = 0.225674230585351 | erot = 0.267090069999984 | epot = -15.1176680425334 | etot = -14.6249037419481 +770000 ekin = 0.23606686040605 | erot = 0.255889903618604 | epot = -15.1168605059919 | etot = -14.6249037419673 +771000 ekin = 0.251070223471186 | erot = 0.245606888556646 | epot = -15.1215808540782 | etot = -14.6249037420504 +772000 ekin = 0.268985032794879 | erot = 0.236650197272996 | epot = -15.1305389722379 | etot = -14.62490374217 +773000 ekin = 0.287649902235825 | erot = 0.229335047808992 | epot = -15.1418886923345 | etot = -14.6249037422897 +774000 ekin = 0.304971347443094 | erot = 0.223914516380436 | epot = -15.1537896061991 | etot = -14.6249037423756 +775000 ekin = 0.319422560280909 | erot = 0.220611402281974 | epot = -15.1649377049681 | etot = -14.6249037424052 +776000 ekin = 0.330375903028573 | erot = 0.21963284072128 | epot = -15.1749124861238 | etot = -14.624903742374 +777000 ekin = 0.338182326480891 | erot = 0.221157252264285 | epot = -15.184243321042 | etot = -14.6249037422968 +778000 ekin = 0.343980993504904 | erot = 0.225293639771365 | epot = -15.1941783754794 | etot = -14.6249037422032 +779000 ekin = 0.349294202147107 | erot = 0.232023926336935 | epot = -15.2062218706133 | etot = -14.6249037421292 +780000 ekin = 0.355517983707508 | erot = 0.241146781674954 | epot = -15.2215685074899 | etot = -14.6249037421074 +781000 ekin = 0.363445847501857 | erot = 0.252244149939742 | epot = -15.2405937395992 | etot = -14.6249037421576 +782000 ekin = 0.372957766808644 | erot = 0.264688770757683 | epot = -15.2625502798455 | etot = -14.6249037422792 +783000 ekin = 0.382969267748679 | erot = 0.277702579811651 | epot = -15.2855755900109 | etot = -14.6249037424505 +784000 ekin = 0.391670514066047 | erot = 0.290462881205936 | epot = -15.3070371379042 | etot = -14.6249037426322 +785000 ekin = 0.397003136152503 | erot = 0.30223788282162 | epot = -15.3241447617521 | etot = -14.624903742778 +786000 ekin = 0.397244540913489 | erot = 0.312520082334536 | epot = -15.3346683660962 | etot = -14.6249037428482 +787000 ekin = 0.391525061079608 | erot = 0.321121025638165 | epot = -15.3375498295401 | etot = -14.6249037428223 +788000 ekin = 0.380116514494719 | erot = 0.328198366843703 | epot = -15.3332186240439 | etot = -14.6249037427055 +789000 ekin = 0.364402868103514 | erot = 0.334204933642789 | epot = -15.3235115442733 | etot = -14.624903742527 +790000 ekin = 0.34654788283668 | erot = 0.339772664563971 | epot = -15.3112242897311 | etot = -14.6249037423304 +791000 ekin = 0.328969533927298 | erot = 0.345562661329334 | epot = -15.2994359374173 | etot = -14.6249037421606 +792000 ekin = 0.313783234687856 | erot = 0.352120250332508 | epot = -15.2908072270725 | etot = -14.6249037420521 +793000 ekin = 0.302371973145943 | erot = 0.359769001652795 | epot = -15.2870447168187 | etot = -14.6249037420199 +794000 ekin = 0.295192752069597 | erot = 0.368565036951676 | epot = -15.288661531079 | etot = -14.6249037420577 +795000 ekin = 0.291854072001344 | erot = 0.378316728406861 | epot = -15.2950745425493 | etot = -14.6249037421411 +796000 ekin = 0.291420477240303 | erot = 0.388659220599258 | epot = -15.3049834400759 | etot = -14.6249037422364 +797000 ekin = 0.292835767593939 | erot = 0.39916067791523 | epot = -15.3169001878199 | etot = -14.6249037423108 +798000 ekin = 0.295321690654866 | erot = 0.409429919731993 | epot = -15.329655352731 | etot = -14.6249037423441 +799000 ekin = 0.298615606685225 | erot = 0.41919526946406 | epot = -15.3427146184839 | etot = -14.6249037423347 +800000 ekin = 0.302963113078809 | erot = 0.428333265393227 | epot = -15.3562001207724 | etot = -14.6249037423004 +801000 ekin = 0.30886980741851 | erot = 0.436842111958024 | epot = -15.3706156616477 | etot = -14.6249037422712 +802000 ekin = 0.316711643345927 | erot = 0.444773620895207 | epot = -15.3863890065174 | etot = -14.6249037422763 +803000 ekin = 0.326365730601817 | erot = 0.452151664704948 | epot = -15.4034211376386 | etot = -14.6249037423318 +804000 ekin = 0.337019280357668 | erot = 0.458909057451191 | epot = -15.4208320802431 | etot = -14.6249037424342 +805000 ekin = 0.347244531512514 | erot = 0.464865921885975 | epot = -15.4370141959586 | etot = -14.6249037425601 +806000 ekin = 0.355321558015248 | erot = 0.469755825323994 | epot = -15.4499811260149 | etot = -14.6249037426756 +807000 ekin = 0.359699244804389 | erot = 0.47328839989947 | epot = -15.4578913874509 | etot = -14.624903742747 +808000 ekin = 0.359442919436746 | erot = 0.475225772200574 | epot = -15.4595724343886 | etot = -14.6249037427513 +809000 ekin = 0.354532149710961 | erot = 0.475448148012512 | epot = -15.454884040406 | etot = -14.6249037426825 +810000 ekin = 0.345927121515436 | erot = 0.473990365430211 | epot = -15.4448212294985 | etot = -14.6249037425528 +811000 ekin = 0.335391497319453 | erot = 0.471042355239708 | epot = -15.4313375949476 | etot = -14.6249037423884 +812000 ekin = 0.325122479809057 | erot = 0.466917662639856 | epot = -15.416943884672 | etot = -14.6249037422231 +813000 ekin = 0.31728183261798 | erot = 0.462001954840949 | epot = -15.4041875295485 | etot = -14.6249037420896 +814000 ekin = 0.313538689250887 | erot = 0.456696276151244 | epot = -15.3951387074148 | etot = -14.6249037420127 +815000 ekin = 0.314725301426621 | erot = 0.451368238943233 | epot = -15.3909972823742 | etot = -14.6249037420043 +816000 ekin = 0.320674745952002 | erot = 0.446320054204494 | epot = -15.3918985422185 | etot = -14.624903742062 +817000 ekin = 0.330264402529528 | erot = 0.441777145069773 | epot = -15.3969452897695 | etot = -14.6249037421702 +818000 ekin = 0.341643112115936 | erot = 0.437896324121525 | epot = -15.404443178542 | etot = -14.6249037423045 +819000 ekin = 0.352584467965967 | erot = 0.43478868897098 | epot = -15.4122768993742 | etot = -14.6249037424372 +820000 ekin = 0.360890006680921 | erot = 0.432549774286878 | epot = -15.4183435235106 | etot = -14.6249037425428 +821000 ekin = 0.364764924967774 | erot = 0.431288293594747 | epot = -15.4209569611646 | etot = -14.624903742602 +822000 ekin = 0.36310132304895 | erot = 0.431144612410167 | epot = -15.419149678065 | etot = -14.6249037426059 +823000 ekin = 0.355627506072524 | erot = 0.432293079211457 | epot = -15.4128243278395 | etot = -14.6249037425555 +824000 ekin = 0.342909508000251 | erot = 0.43492611819946 | epot = -15.4027393686613 | etot = -14.6249037424616 +825000 ekin = 0.326218347991422 | erot = 0.439222871855163 | epot = -15.3903449621884 | etot = -14.6249037423418 +826000 ekin = 0.307298067027383 | erot = 0.445309293137298 | epot = -15.3775111023813 | etot = -14.6249037422166 +827000 ekin = 0.288081469810276 | erot = 0.453218819733682 | epot = -15.3662040316499 | etot = -14.6249037421059 +828000 ekin = 0.270403517644502 | erot = 0.462862712071626 | epot = -15.358169971742 | etot = -14.6249037420259 +829000 ekin = 0.255756724313645 | erot = 0.474017347276416 | epot = -15.354677813577 | etot = -14.624903741987 +830000 ekin = 0.245120383539843 | erot = 0.486332016594477 | epot = -15.3563561421264 | etot = -14.6249037419921 +831000 ekin = 0.238883956789448 | erot = 0.499357971990473 | epot = -15.3631456708169 | etot = -14.624903742037 +832000 ekin = 0.236868645662797 | erot = 0.512595315428093 | epot = -15.3743677032021 | etot = -14.6249037421112 +833000 ekin = 0.238435989568506 | erot = 0.525550909043033 | epot = -15.3888906408115 | etot = -14.6249037421999 +834000 ekin = 0.242658569127625 | erot = 0.537797737790879 | epot = -15.405360049206 | etot = -14.6249037422875 +835000 ekin = 0.248518315375854 | erot = 0.549024910270133 | epot = -15.4224469680061 | etot = -14.6249037423601 +836000 ekin = 0.255095050222772 | erot = 0.559068449138662 | epot = -15.4390672417693 | etot = -14.6249037424078 +837000 ekin = 0.261712817640357 | erot = 0.567916383628495 | epot = -15.4545329436954 | etot = -14.6249037424265 +838000 ekin = 0.268023056778553 | erot = 0.575686784519793 | epot = -15.4686135837165 | etot = -14.6249037424181 +839000 ekin = 0.27401827032314 | erot = 0.582582979367263 | epot = -15.4815049920797 | etot = -14.6249037423893 +840000 ekin = 0.279983100774025 | erot = 0.588834754839967 | epot = -15.4937215979637 | etot = -14.6249037423497 +841000 ekin = 0.286398274628728 | erot = 0.59463702433131 | epot = -15.5059390412703 | etot = -14.6249037423103 +842000 ekin = 0.293816650983536 | erot = 0.600098453281003 | epot = -15.5188188465462 | etot = -14.6249037422817 +843000 ekin = 0.302726774569486 | erot = 0.605208920749049 | epot = -15.5328394375911 | etot = -14.6249037422726 +844000 ekin = 0.313421069061172 | erot = 0.609833296485301 | epot = -15.5481581078353 | etot = -14.6249037422889 +845000 ekin = 0.325887895394733 | erot = 0.613733577818912 | epot = -15.5645252155452 | etot = -14.6249037423315 +846000 ekin = 0.339752400962196 | erot = 0.616615984720894 | epot = -15.5812721280789 | etot = -14.6249037423958 +847000 ekin = 0.354292335348444 | erot = 0.61819407953295 | epot = -15.5973901573525 | etot = -14.6249037424711 +848000 ekin = 0.368542667423182 | erot = 0.618254639142345 | epot = -15.6117010491079 | etot = -14.6249037425423 +849000 ekin = 0.381474241843926 | erot = 0.616711095273524 | epot = -15.6230890797115 | etot = -14.6249037425941 +850000 ekin = 0.392198266661771 | erot = 0.613631554979492 | epot = -15.6307335642567 | etot = -14.6249037426155 +851000 ekin = 0.40012936773711 | erot = 0.609234588535909 | epot = -15.6342676988772 | etot = -14.6249037426042 +852000 ekin = 0.405049998797733 | erot = 0.603854451146916 | epot = -15.633808192512 | etot = -14.6249037425674 +853000 ekin = 0.407056563941561 | erot = 0.597885334648249 | epot = -15.6298456411086 | etot = -14.6249037425187 +854000 ekin = 0.406415158938748 | erot = 0.591718979210661 | epot = -15.6230378806227 | etot = -14.6249037424733 +855000 ekin = 0.403390043512858 | erot = 0.585690332509252 | epot = -15.6139841184645 | etot = -14.6249037424423 +856000 ekin = 0.398116166002726 | erot = 0.580042463525136 | epot = -15.6030623719571 | etot = -14.6249037424293 +857000 ekin = 0.390568016159967 | erot = 0.574915889724967 | epot = -15.5903876483136 | etot = -14.6249037424286 +858000 ekin = 0.380638245096081 | erot = 0.570361176880736 | epot = -15.5759031644054 | etot = -14.6249037424286 +859000 ekin = 0.368297168914653 | erot = 0.566367903415377 | epot = -15.5595688147452 | etot = -14.6249037424151 +860000 ekin = 0.353771484486348 | erot = 0.56289933566704 | epot = -15.5415745625316 | etot = -14.6249037423782 +861000 ekin = 0.337668189076058 | erot = 0.55992119051608 | epot = -15.522493121908 | etot = -14.6249037423159 +862000 ekin = 0.320982687534733 | erot = 0.55741511441171 | epot = -15.5033015441828 | etot = -14.6249037422364 +863000 ekin = 0.304965814691443 | erot = 0.555372641472256 | epot = -15.4852421983211 | etot = -14.6249037421574 +864000 ekin = 0.290872653003623 | erot = 0.553772082573975 | epot = -15.4695484776774 | etot = -14.6249037420998 +865000 ekin = 0.279660774249956 | erot = 0.552546988655193 | epot = -15.4571115049878 | etot = -14.6249037420826 +866000 ekin = 0.271730646599716 | erot = 0.551558423386406 | epot = -15.448192812101 | etot = -14.6249037421149 +867000 ekin = 0.266795961580917 | erot = 0.550582916186157 | epot = -15.44228261996 | etot = -14.624903742193 +868000 ekin = 0.263936467175858 | erot = 0.549323573880104 | epot = -15.4381637833559 | etot = -14.6249037422999 +869000 ekin = 0.261831470221839 | erot = 0.547444696243376 | epot = -15.4341799088748 | etot = -14.6249037424095 +870000 ekin = 0.259116433169107 | erot = 0.544622620095519 | epot = -15.4286427957584 | etot = -14.6249037424938 +871000 ekin = 0.25476611341807 | erot = 0.540599894777859 | epot = -15.4202697507262 | etot = -14.6249037425303 +872000 ekin = 0.248397230690975 | erot = 0.535228153627688 | epot = -15.4085291268279 | etot = -14.6249037425092 +873000 ekin = 0.240403953825284 | erot = 0.528487826572668 | epot = -15.3937955228335 | etot = -14.6249037424356 +874000 ekin = 0.23188412578265 | erot = 0.52047931782111 | epot = -15.3772671859324 | etot = -14.6249037423286 +875000 ekin = 0.224371090312889 | erot = 0.51138848970078 | epot = -15.3606633222303 | etot = -14.6249037422166 +876000 ekin = 0.219440883379249 | erot = 0.501436812694071 | epot = -15.3457814382023 | etot = -14.624903742129 +877000 ekin = 0.218302972735591 | erot = 0.490831150818216 | epot = -15.3340378656416 | etot = -14.6249037420878 +878000 ekin = 0.221492456262699 | erot = 0.479728387736622 | epot = -15.3261245861005 | etot = -14.6249037421012 +879000 ekin = 0.228756262274367 | erot = 0.468225594693664 | epot = -15.3218855991281 | etot = -14.6249037421601 +880000 ekin = 0.239169160088235 | erot = 0.456378166082075 | epot = -15.3204510684122 | etot = -14.6249037422419 +881000 ekin = 0.251443176614178 | erot = 0.444238659512956 | epot = -15.3205855784449 | etot = -14.6249037423178 +882000 ekin = 0.264330844663498 | erot = 0.431901289695958 | epot = -15.3211358767212 | etot = -14.6249037423617 +883000 ekin = 0.276992343361542 | erot = 0.419534292632451 | epot = -15.3214303783535 | etot = -14.6249037423595 +884000 ekin = 0.289210952362652 | erot = 0.407386172192625 | epot = -15.321500866868 | etot = -14.6249037423127 +885000 ekin = 0.301394205510712 | erot = 0.395760928443729 | epot = -15.3220588761924 | etot = -14.6249037422379 +886000 ekin = 0.314368599205627 | erot = 0.384968165379708 | epot = -15.3242405067466 | etot = -14.6249037421612 +887000 ekin = 0.329038341775269 | erot = 0.375262338090432 | epot = -15.3292044219761 | etot = -14.6249037421104 +888000 ekin = 0.3460151111552 | erot = 0.366788650327974 | epot = -15.337707503589 | etot = -14.6249037421058 +889000 ekin = 0.365329693883301 | erot = 0.359550947377142 | epot = -15.3497843834163 | etot = -14.6249037421559 +890000 ekin = 0.386310696217007 | erot = 0.353410826837943 | epot = -15.364625265308 | etot = -14.6249037422531 +891000 ekin = 0.40766808705505 | erot = 0.348119126036606 | epot = -15.3806909554677 | etot = -14.624903742376 +892000 ekin = 0.427761236103282 | erot = 0.343372786941987 | epot = -15.3960377655415 | etot = -14.6249037424963 +893000 ekin = 0.444977236019449 | erot = 0.33888352569265 | epot = -15.4087645042971 | etot = -14.624903742585 +894000 ekin = 0.458112158680458 | erot = 0.334441343917185 | epot = -15.4174572452192 | etot = -14.6249037426215 +895000 ekin = 0.466648008331883 | erot = 0.329956933565113 | epot = -15.4215086844963 | etot = -14.6249037425993 +896000 ekin = 0.470850232519732 | erot = 0.325472374552551 | epot = -15.4212263495988 | etot = -14.6249037425265 +897000 ekin = 0.471664510488006 | erot = 0.321137893833118 | epot = -15.4177061467451 | etot = -14.624903742424 +898000 ekin = 0.470447771985807 | erot = 0.317161282107798 | epot = -15.4125127964124 | etot = -14.6249037423188 +899000 ekin = 0.468609320535655 | erot = 0.313743247831532 | epot = -15.407256310605 | etot = -14.6249037422378 +900000 ekin = 0.467255363896805 | erot = 0.311015004595507 | epot = -15.403174110693 | etot = -14.6249037422007 +901000 ekin = 0.466923299456955 | erot = 0.308993431077898 | epot = -15.4008204727509 | etot = -14.624903742216 +902000 ekin = 0.467466399705958 | erot = 0.307564919774008 | epot = -15.3999350617591 | etot = -14.6249037422791 +903000 ekin = 0.468112799245358 | erot = 0.306502589385531 | epot = -15.3995191310034 | etot = -14.6249037423725 +904000 ekin = 0.467682260080958 | erot = 0.305513914729679 | epot = -15.398099917282 | etot = -14.6249037424714 +905000 ekin = 0.464906903208091 | erot = 0.304308207539486 | epot = -15.3941188532968 | etot = -14.6249037425492 +906000 ekin = 0.458775313350218 | erot = 0.302667437698602 | epot = -15.386346493633 | etot = -14.6249037425842 +907000 ekin = 0.448811106797068 | erot = 0.300501710925682 | epot = -15.3742165602888 | etot = -14.624903742566 +908000 ekin = 0.435212888278286 | erot = 0.297873922704326 | epot = -15.3579905534802 | etot = -14.6249037424976 +909000 ekin = 0.418821166578994 | erot = 0.294986492955548 | epot = -15.338711401929 | etot = -14.6249037423944 +910000 ekin = 0.400928155652122 | erot = 0.292134043124749 | epot = -15.3179659410565 | etot = -14.6249037422796 +911000 ekin = 0.382990731318649 | erot = 0.289635345607696 | epot = -15.2975298191034 | etot = -14.6249037421771 +912000 ekin = 0.366329155569864 | erot = 0.28776245704618 | epot = -15.2789953547216 | etot = -14.6249037421055 +913000 ekin = 0.351888443631227 | erot = 0.286683662572629 | epot = -15.2634758482788 | etot = -14.624903742075 +914000 ekin = 0.340111462795541 | erot = 0.286431278414487 | epot = -15.2514464832954 | etot = -14.6249037420854 +915000 ekin = 0.330936398540049 | erot = 0.286898247267082 | epot = -15.2427383879356 | etot = -14.6249037421284 +916000 ekin = 0.323899271601486 | erot = 0.287861143478391 | epot = -15.2366641572706 | etot = -14.6249037421907 +917000 ekin = 0.318302399047232 | erot = 0.289022784865087 | epot = -15.2322289261691 | etot = -14.6249037422568 +918000 ekin = 0.313403328231463 | erot = 0.290065205370856 | epot = -15.2283722759152 | etot = -14.6249037423129 +919000 ekin = 0.308582994046901 | erot = 0.290702987753991 | epot = -15.2241897241499 | etot = -14.624903742349 +920000 ekin = 0.303462620954368 | erot = 0.290727692025052 | epot = -15.2190940553399 | etot = -14.6249037423605 +921000 ekin = 0.297952758522196 | erot = 0.290036267627498 | epot = -15.2128927684978 | etot = -14.6249037423481 +922000 ekin = 0.29223232916649 | erot = 0.28863969692327 | epot = -15.2057757684075 | etot = -14.6249037423178 +923000 ekin = 0.286668877937277 | erot = 0.286652137103424 | epot = -15.1982247573193 | etot = -14.6249037422786 +924000 ekin = 0.28170186865761 | erot = 0.28426466875578 | epot = -15.1908702796539 | etot = -14.6249037422405 +925000 ekin = 0.277717553237222 | erot = 0.281710557645316 | epot = -15.1843318530947 | etot = -14.6249037422121 +926000 ekin = 0.274945509178671 | erot = 0.279230091666927 | epot = -15.1790793430443 | etot = -14.6249037421988 +927000 ekin = 0.273402631519431 | erot = 0.277042382113437 | epot = -15.1753487558338 | etot = -14.624903742201 +928000 ekin = 0.272900230271358 | erot = 0.275329232545622 | epot = -15.1731332050314 | etot = -14.6249037422144 +929000 ekin = 0.273115271901108 | erot = 0.274232799537457 | epot = -15.1722518136694 | etot = -14.6249037422308 +930000 ekin = 0.273710515356084 | erot = 0.273865029644295 | epot = -15.1724792872405 | etot = -14.6249037422402 +931000 ekin = 0.274474107140427 | erot = 0.274323617229163 | epot = -15.1737014666035 | etot = -14.6249037422339 +932000 ekin = 0.275440857683932 | erot = 0.275707340217243 | epot = -15.1760519401082 | etot = -14.624903742207 +933000 ekin = 0.276957575782685 | erot = 0.278123705988738 | epot = -15.1799850239326 | etot = -14.6249037421612 +934000 ekin = 0.279664435384645 | erot = 0.281683992543778 | epot = -15.186252170033 | etot = -14.6249037421046 +935000 ekin = 0.284382433297568 | erot = 0.286484503522986 | epot = -15.1957706788719 | etot = -14.6249037420513 +936000 ekin = 0.291920557580458 | erot = 0.292577187598382 | epot = -15.2094014871973 | etot = -14.6249037420184 +937000 ekin = 0.302840159170039 | erot = 0.299936553990847 | epot = -15.2276804551831 | etot = -14.6249037420222 +938000 ekin = 0.317231541763436 | erot = 0.308432066638964 | epot = -15.2505673504756 | etot = -14.6249037420732 +939000 ekin = 0.334562734704465 | erot = 0.317815317270747 | epot = -15.277281794148 | etot = -14.6249037421728 +940000 ekin = 0.35364952180483 | erot = 0.327729086105148 | epot = -15.3062823502215 | etot = -14.6249037423115 +941000 ekin = 0.372770367646405 | erot = 0.337741122003473 | epot = -15.3354152321199 | etot = -14.62490374247 +942000 ekin = 0.389915662531244 | erot = 0.34739974979893 | epot = -15.3622191549524 | etot = -14.6249037426222 +943000 ekin = 0.403126345738701 | erot = 0.356302369933728 | epot = -15.3843324584131 | etot = -14.6249037427407 +944000 ekin = 0.410851754405684 | erot = 0.364163156178504 | epot = -15.3999186533874 | etot = -14.6249037428032 +945000 ekin = 0.41224792095984 | erot = 0.370864511414023 | epot = -15.4080161751712 | etot = -14.6249037427973 +946000 ekin = 0.407348747779498 | erot = 0.376479254456982 | epot = -15.4087317449601 | etot = -14.6249037427236 +947000 ekin = 0.397071124216324 | erot = 0.381256899558077 | epot = -15.4032317663699 | etot = -14.6249037425955 +948000 ekin = 0.38305345572573 | erot = 0.385576026490354 | epot = -15.3935332246524 | etot = -14.6249037424363 +949000 ekin = 0.367364810069699 | erot = 0.389872987608877 | epot = -15.3821415399525 | etot = -14.624903742274 +950000 ekin = 0.352149150210297 | erot = 0.394562514442363 | epot = -15.3716154067876 | etot = -14.6249037421349 +951000 ekin = 0.339280178142264 | erot = 0.399966938640697 | epot = -15.364150858822 | etot = -14.6249037420391 +952000 ekin = 0.330096120378427 | erot = 0.406268489131276 | epot = -15.3612683515059 | etot = -14.6249037419962 +953000 ekin = 0.32526183166892 | erot = 0.413492937870355 | epot = -15.3636585115441 | etot = -14.6249037420048 +954000 ekin = 0.324774911928697 | erot = 0.421526046052984 | epot = -15.3712047000353 | etot = -14.6249037420537 +955000 ekin = 0.328098170458837 | erot = 0.430156858160225 | epot = -15.3831587707443 | etot = -14.6249037421253 +956000 ekin = 0.334370903123397 | erot = 0.439135698167057 | epot = -15.3984103434923 | etot = -14.6249037422019 +957000 ekin = 0.342633913360124 | erot = 0.44823123979963 | epot = -15.4157688954295 | etot = -14.6249037422697 +958000 ekin = 0.352004139469675 | erot = 0.457271615168161 | epot = -15.4341794969606 | etot = -14.6249037423228 +959000 ekin = 0.361755395785515 | erot = 0.466159587644429 | epot = -15.4528187257936 | etot = -14.6249037423637 +960000 ekin = 0.37129634840351 | erot = 0.474860087933521 | epot = -15.4710601787381 | etot = -14.624903742401 +961000 ekin = 0.380073790913227 | erot = 0.483367158176183 | epot = -15.4883446915346 | etot = -14.6249037424452 +962000 ekin = 0.387455548951145 | erot = 0.491663490522134 | epot = -15.5040227819764 | etot = -14.6249037425031 +963000 ekin = 0.392654097313064 | erot = 0.499687295633833 | epot = -15.5172451355218 | etot = -14.6249037425749 +964000 ekin = 0.394737939560465 | erot = 0.507318071997362 | epot = -15.52695975421 | etot = -14.6249037426522 +965000 ekin = 0.392748486468401 | erot = 0.514386334668901 | epot = -15.5320385638565 | etot = -14.6249037427192 +966000 ekin = 0.385905473254046 | erot = 0.520705106529118 | epot = -15.5315143225403 | etot = -14.6249037427571 +967000 ekin = 0.373852021646475 | erot = 0.526114369236053 | epot = -15.5248701336312 | etot = -14.6249037427486 +968000 ekin = 0.356869417136842 | erot = 0.530525868586128 | epot = -15.5122990284073 | etot = -14.6249037426844 +969000 ekin = 0.335986889835165 | erot = 0.533955228285004 | epot = -15.4948458606873 | etot = -14.6249037425671 +970000 ekin = 0.312927788673001 | erot = 0.536531428462375 | epot = -15.4743629595488 | etot = -14.6249037424134 +971000 ekin = 0.289872105907279 | erot = 0.538479668129898 | epot = -15.4532555162884 | etot = -14.6249037422512 +972000 ekin = 0.269070232406882 | erot = 0.5400808983618 | epot = -15.4340548728819 | etot = -14.6249037421133 +973000 ekin = 0.252397022945549 | erot = 0.54161782723096 | epot = -15.4189185922049 | etot = -14.6249037420284 +974000 ekin = 0.240964852822479 | erot = 0.543321042151966 | epot = -15.4091896369876 | etot = -14.6249037420132 +975000 ekin = 0.23490216482404 | erot = 0.545328986458525 | epot = -15.4051348933507 | etot = -14.6249037420682 +976000 ekin = 0.233353466621782 | erot = 0.547671994179659 | epot = -15.4059292029795 | etot = -14.6249037421781 +977000 ekin = 0.234692201089083 | erot = 0.550284513866881 | epot = -15.4098804572724 | etot = -14.6249037423164 +978000 ekin = 0.236887903180263 | erot = 0.553043053342472 | epot = -15.4148346989741 | etot = -14.6249037424514 +979000 ekin = 0.237945797131594 | erot = 0.555821040963433 | epot = -15.4186705806471 | etot = -14.6249037425521 +980000 ekin = 0.236334546963168 | erot = 0.558547250125055 | epot = -15.4197855396823 | etot = -14.6249037425941 +981000 ekin = 0.231322843924042 | erot = 0.561252158432646 | epot = -15.4174787449221 | etot = -14.6249037425654 +982000 ekin = 0.223154169544533 | erot = 0.564087592074629 | epot = -15.4121455040889 | etot = -14.6249037424697 +983000 ekin = 0.213008719539339 | erot = 0.567310103886669 | epot = -15.4052225657532 | etot = -14.6249037423272 +984000 ekin = 0.202740628548441 | erot = 0.571227590062575 | epot = -15.3988719607827 | etot = -14.6249037421716 +985000 ekin = 0.194435665154694 | erot = 0.576119771487871 | epot = -15.3954591786846 | etot = -14.624903742042 +986000 ekin = 0.189894304519126 | erot = 0.58215285815263 | epot = -15.3969509046435 | etot = -14.6249037419717 +987000 ekin = 0.190182835424942 | erot = 0.589313613953793 | epot = -15.4044001913571 | etot = -14.6249037419783 +988000 ekin = 0.195390213187374 | erot = 0.597385005524008 | epot = -15.4176789607685 | etot = -14.6249037420571 +989000 ekin = 0.204671362362343 | erot = 0.605974905403727 | epot = -15.4355500099486 | etot = -14.6249037421825 +990000 ekin = 0.216563394578633 | erot = 0.614593273597528 | epot = -15.4560604104923 | etot = -14.6249037423162 +991000 ekin = 0.229465191861939 | erot = 0.622757127490605 | epot = -15.477126061773 | etot = -14.6249037424204 +992000 ekin = 0.24211427112869 | erot = 0.630092599916922 | epot = -15.4971106135161 | etot = -14.6249037424704 +993000 ekin = 0.253902581479766 | erot = 0.636403793831493 | epot = -15.5152101177725 | etot = -14.6249037424612 +994000 ekin = 0.264939510335544 | erot = 0.641689105047928 | epot = -15.5315323577914 | etot = -14.6249037424079 +995000 ekin = 0.275864888578878 | erot = 0.646102898208469 | epot = -15.5468715291258 | etot = -14.6249037423384 +996000 ekin = 0.287497820769962 | erot = 0.649877086441122 | epot = -15.562278649495 | etot = -14.6249037422839 +997000 ekin = 0.300450307467282 | erot = 0.653227423573226 | epot = -15.578581473309 | etot = -14.6249037422685 +998000 ekin = 0.314829914377661 | erot = 0.656270894957595 | epot = -15.5960045516386 | etot = -14.6249037423033 +999000 ekin = 0.330110494517446 | erot = 0.658973630822486 | epot = -15.613987867725 | etot = -14.6249037423851 +1000000 ekin = 0.345190458651126 | erot = 0.66113833946702 | epot = -15.6312325406162 | etot = -14.624903742498 + 1000000 0.025569664 -1.5839232 0.020799898 -1.5286042 -3.5789082e-06 +Loop time of 30.1999 on 4 procs for 1000000 steps with 10 atoms + +Performance: 28609.339 tau/day, 33112.661 timesteps/s +96.4% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.90762 | 10.291 | 18.476 | 234.3 | 34.08 +Bond | 0.11783 | 0.39332 | 0.61914 | 34.0 | 1.30 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 2.8711 | 3.8042 | 4.7159 | 34.0 | 12.60 +Output | 2e-05 | 3.15e-05 | 3.6e-05 | 0.0 | 0.00 +Modify | 0.27052 | 1.1583 | 1.9428 | 63.9 | 3.84 +Other | | 14.55 | | | 48.19 + +Nlocal: 2.5 ave 5 max 0 min +Histogram: 1 0 1 0 0 0 0 0 1 1 +Nghost: 7.5 ave 10 max 5 min +Histogram: 1 0 1 0 0 0 0 0 1 1 +Neighs: 18.5 ave 35 max 0 min +Histogram: 1 0 1 0 0 0 0 0 1 1 + +Total # of neighbors = 74 +Ave neighs/atom = 7.4 +Ave special neighs/atom = 3.6 +Neighbor list builds = 0 +Dangerous builds = 0 + +#write_restart config.${number}.* +Total wall time: 0:00:30 diff --git a/lib/gpu/lal_answer.cpp b/lib/gpu/lal_answer.cpp index bd8c7ef843..aa6d33d334 100644 --- a/lib/gpu/lal_answer.cpp +++ b/lib/gpu/lal_answer.cpp @@ -15,7 +15,7 @@ #include "lal_answer.h" -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define AnswerT Answer template @@ -311,4 +311,4 @@ void AnswerT::cq(const int cq_index) { } template class Answer; - +} diff --git a/lib/gpu/lal_atom.cpp b/lib/gpu/lal_atom.cpp index 222ba0525e..bc25c00d93 100644 --- a/lib/gpu/lal_atom.cpp +++ b/lib/gpu/lal_atom.cpp @@ -15,7 +15,7 @@ #include "lal_atom.h" -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define AtomT Atom template @@ -349,4 +349,4 @@ void AtomT::compile_kernels(UCL_Device &dev) { #endif template class Atom; - +} diff --git a/lib/gpu/lal_base_atomic.cpp b/lib/gpu/lal_base_atomic.cpp index da54f1dca3..4aadd3754c 100644 --- a/lib/gpu/lal_base_atomic.cpp +++ b/lib/gpu/lal_base_atomic.cpp @@ -14,7 +14,8 @@ ***************************************************************************/ #include "lal_base_atomic.h" -using namespace LAMMPS_AL; + +namespace LAMMPS_AL { #define BaseAtomicT BaseAtomic extern Device global_device; @@ -285,4 +286,4 @@ void BaseAtomicT::compile_kernels(UCL_Device &dev, const void *pair_str, } template class BaseAtomic; - +} diff --git a/lib/gpu/lal_base_charge.cpp b/lib/gpu/lal_base_charge.cpp index a3ec710baa..760e759201 100644 --- a/lib/gpu/lal_base_charge.cpp +++ b/lib/gpu/lal_base_charge.cpp @@ -15,7 +15,7 @@ ***************************************************************************/ #include "lal_base_charge.h" -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define BaseChargeT BaseCharge extern Device global_device; @@ -302,4 +302,4 @@ void BaseChargeT::compile_kernels(UCL_Device &dev, const void *pair_str, } template class BaseCharge; - +} diff --git a/lib/gpu/lal_base_dipole.cpp b/lib/gpu/lal_base_dipole.cpp index 9fc7e1b235..56dcaf8e12 100644 --- a/lib/gpu/lal_base_dipole.cpp +++ b/lib/gpu/lal_base_dipole.cpp @@ -15,7 +15,7 @@ ***************************************************************************/ #include "lal_base_dipole.h" -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define BaseDipoleT BaseDipole extern Device global_device; @@ -311,4 +311,4 @@ void BaseDipoleT::compile_kernels(UCL_Device &dev, const void *pair_str, } template class BaseDipole; - +} diff --git a/lib/gpu/lal_base_dpd.cpp b/lib/gpu/lal_base_dpd.cpp index eb5c2088a6..66c8cf09e9 100644 --- a/lib/gpu/lal_base_dpd.cpp +++ b/lib/gpu/lal_base_dpd.cpp @@ -15,7 +15,7 @@ ***************************************************************************/ #include "lal_base_dpd.h" -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define BaseDPDT BaseDPD extern Device global_device; @@ -308,4 +308,4 @@ void BaseDPDT::compile_kernels(UCL_Device &dev, const void *pair_str, } template class BaseDPD; - +} diff --git a/lib/gpu/lal_base_ellipsoid.cpp b/lib/gpu/lal_base_ellipsoid.cpp index eea5344e33..b8d0b7a666 100644 --- a/lib/gpu/lal_base_ellipsoid.cpp +++ b/lib/gpu/lal_base_ellipsoid.cpp @@ -15,7 +15,7 @@ #include "lal_base_ellipsoid.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #if defined(USE_OPENCL) #include "ellipsoid_nbor_cl.h" @@ -488,4 +488,4 @@ void BaseEllipsoidT::compile_kernels(UCL_Device &dev, } template class BaseEllipsoid; - +} diff --git a/lib/gpu/lal_base_three.cpp b/lib/gpu/lal_base_three.cpp index 0510b84d92..dc5678dd24 100644 --- a/lib/gpu/lal_base_three.cpp +++ b/lib/gpu/lal_base_three.cpp @@ -14,7 +14,7 @@ ***************************************************************************/ #include "lal_base_three.h" -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define BaseThreeT BaseThree extern Device global_device; @@ -397,4 +397,4 @@ void BaseThreeT::compile_kernels(UCL_Device &dev, const void *pair_str, } template class BaseThree; - +} diff --git a/lib/gpu/lal_beck.cpp b/lib/gpu/lal_beck.cpp index 165a02b71a..be1722c32c 100644 --- a/lib/gpu/lal_beck.cpp +++ b/lib/gpu/lal_beck.cpp @@ -23,7 +23,7 @@ const char *beck=0; #include "lal_beck.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define BeckT Beck extern Device device; @@ -150,3 +150,4 @@ void BeckT::loop(const bool _eflag, const bool _vflag) { } template class Beck; +} diff --git a/lib/gpu/lal_born.cpp b/lib/gpu/lal_born.cpp index 7c1ed944d3..4a6b789687 100644 --- a/lib/gpu/lal_born.cpp +++ b/lib/gpu/lal_born.cpp @@ -23,7 +23,7 @@ const char *born=0; #include "lal_born.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define BornT Born extern Device device; @@ -179,3 +179,4 @@ void BornT::loop(const bool _eflag, const bool _vflag) { } template class Born; +} diff --git a/lib/gpu/lal_born_coul_long.cpp b/lib/gpu/lal_born_coul_long.cpp index 116d44d58f..1b147395f6 100644 --- a/lib/gpu/lal_born_coul_long.cpp +++ b/lib/gpu/lal_born_coul_long.cpp @@ -23,7 +23,7 @@ const char *born_coul_long=0; #include "lal_born_coul_long.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define BornCoulLongT BornCoulLong extern Device device; @@ -173,3 +173,4 @@ void BornCoulLongT::loop(const bool _eflag, const bool _vflag) { } template class BornCoulLong; +} diff --git a/lib/gpu/lal_born_coul_long_cs.cpp b/lib/gpu/lal_born_coul_long_cs.cpp index e7fb946f14..24de1e3a06 100644 --- a/lib/gpu/lal_born_coul_long_cs.cpp +++ b/lib/gpu/lal_born_coul_long_cs.cpp @@ -23,7 +23,7 @@ const char *born_coul_long_cs=0; #include "lal_born_coul_long_cs.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define BornCoulLongCST BornCoulLongCS extern Device device; @@ -93,3 +93,4 @@ int BornCoulLongCST::init(const int ntypes, double **host_cutsq, double **host_r } template class BornCoulLongCS; +} diff --git a/lib/gpu/lal_born_coul_wolf.cpp b/lib/gpu/lal_born_coul_wolf.cpp index c44b841463..1624dd9d50 100644 --- a/lib/gpu/lal_born_coul_wolf.cpp +++ b/lib/gpu/lal_born_coul_wolf.cpp @@ -23,7 +23,7 @@ const char *born_coul_wolf=0; #include "lal_born_coul_wolf.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define BornCoulWolfT BornCoulWolf extern Device device; @@ -174,3 +174,4 @@ void BornCoulWolfT::loop(const bool _eflag, const bool _vflag) { } template class BornCoulWolf; +} diff --git a/lib/gpu/lal_born_coul_wolf_cs.cpp b/lib/gpu/lal_born_coul_wolf_cs.cpp index bdb1c31e55..8deceeb1f4 100644 --- a/lib/gpu/lal_born_coul_wolf_cs.cpp +++ b/lib/gpu/lal_born_coul_wolf_cs.cpp @@ -23,7 +23,7 @@ const char *born_coul_wolf_cs=0; #include "lal_born_coul_wolf_cs.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define BornCoulWolfCST BornCoulWolfCS extern Device device; @@ -95,3 +95,4 @@ int BornCoulWolfCST::init(const int ntypes, double **host_cutsq, double **host_r } template class BornCoulWolfCS; +} diff --git a/lib/gpu/lal_buck.cpp b/lib/gpu/lal_buck.cpp index 0da4068d51..5a335a1e51 100644 --- a/lib/gpu/lal_buck.cpp +++ b/lib/gpu/lal_buck.cpp @@ -23,7 +23,7 @@ const char *buck=0; #include "lal_buck.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define BuckT Buck extern Device device; @@ -168,3 +168,4 @@ void BuckT::loop(const bool _eflag, const bool _vflag) { } template class Buck; +} diff --git a/lib/gpu/lal_buck_coul.cpp b/lib/gpu/lal_buck_coul.cpp index e4f829fc5c..25607eae17 100644 --- a/lib/gpu/lal_buck_coul.cpp +++ b/lib/gpu/lal_buck_coul.cpp @@ -23,7 +23,7 @@ const char *buck_coul=0; #include "lal_buck_coul.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define BuckCoulT BuckCoul extern Device device; @@ -161,3 +161,4 @@ void BuckCoulT::loop(const bool _eflag, const bool _vflag) { } template class BuckCoul; +} diff --git a/lib/gpu/lal_buck_coul_long.cpp b/lib/gpu/lal_buck_coul_long.cpp index 81faada116..1c0288c2d8 100644 --- a/lib/gpu/lal_buck_coul_long.cpp +++ b/lib/gpu/lal_buck_coul_long.cpp @@ -23,7 +23,7 @@ const char *buck_coul_long=0; #include "lal_buck_coul_long.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define BuckCoulLongT BuckCoulLong extern Device device; @@ -166,3 +166,4 @@ void BuckCoulLongT::loop(const bool _eflag, const bool _vflag) { } template class BuckCoulLong; +} diff --git a/lib/gpu/lal_charmm_long.cpp b/lib/gpu/lal_charmm_long.cpp index 9cd032b3c6..a78996a7d5 100644 --- a/lib/gpu/lal_charmm_long.cpp +++ b/lib/gpu/lal_charmm_long.cpp @@ -23,7 +23,7 @@ const char *charmm_long=0; #include "lal_charmm_long.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define CHARMMLongT CHARMMLong extern Device device; @@ -174,3 +174,4 @@ void CHARMMLongT::loop(const bool _eflag, const bool _vflag) { } template class CHARMMLong; +} diff --git a/lib/gpu/lal_colloid.cpp b/lib/gpu/lal_colloid.cpp index fb2b643e5e..c441d50968 100644 --- a/lib/gpu/lal_colloid.cpp +++ b/lib/gpu/lal_colloid.cpp @@ -23,7 +23,7 @@ const char *colloid=0; #include "lal_colloid.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define ColloidT Colloid extern Device device; @@ -179,3 +179,4 @@ void ColloidT::loop(const bool _eflag, const bool _vflag) { } template class Colloid; +} diff --git a/lib/gpu/lal_coul.cpp b/lib/gpu/lal_coul.cpp index a06a29e610..3e29215c91 100644 --- a/lib/gpu/lal_coul.cpp +++ b/lib/gpu/lal_coul.cpp @@ -23,7 +23,7 @@ const char *coul=0; #include "lal_coul.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define CoulT Coul extern Device device; @@ -164,3 +164,4 @@ void CoulT::loop(const bool _eflag, const bool _vflag) { } template class Coul; +} diff --git a/lib/gpu/lal_coul_debye.cpp b/lib/gpu/lal_coul_debye.cpp index 9098aeacb1..08ceb99300 100644 --- a/lib/gpu/lal_coul_debye.cpp +++ b/lib/gpu/lal_coul_debye.cpp @@ -23,7 +23,7 @@ const char *coul_debye=0; #include "lal_coul_debye.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define CoulDebyeT CoulDebye extern Device device; @@ -165,3 +165,4 @@ void CoulDebyeT::loop(const bool _eflag, const bool _vflag) { } template class CoulDebye; +} diff --git a/lib/gpu/lal_coul_dsf.cpp b/lib/gpu/lal_coul_dsf.cpp index 32c4342fbe..fe1fbfede7 100644 --- a/lib/gpu/lal_coul_dsf.cpp +++ b/lib/gpu/lal_coul_dsf.cpp @@ -23,7 +23,7 @@ const char *coul_dsf=0; #include "lal_coul_dsf.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define CoulDSFT CoulDSF extern Device device; @@ -151,3 +151,4 @@ void CoulDSFT::loop(const bool _eflag, const bool _vflag) { } template class CoulDSF; +} diff --git a/lib/gpu/lal_coul_long.cpp b/lib/gpu/lal_coul_long.cpp index b4c6a44d2f..02097a2c61 100644 --- a/lib/gpu/lal_coul_long.cpp +++ b/lib/gpu/lal_coul_long.cpp @@ -23,7 +23,7 @@ const char *coul_long=0; #include "lal_coul_long.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define CoulLongT CoulLong extern Device pair_gpu_device; @@ -156,3 +156,4 @@ void CoulLongT::loop(const bool _eflag, const bool _vflag) { } template class CoulLong; +} diff --git a/lib/gpu/lal_coul_long_cs.cpp b/lib/gpu/lal_coul_long_cs.cpp index 7afa0ae5d2..32b5691610 100644 --- a/lib/gpu/lal_coul_long_cs.cpp +++ b/lib/gpu/lal_coul_long_cs.cpp @@ -23,7 +23,7 @@ const char *coul_long_cs=0; #include "lal_coul_long_cs.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define CoulLongCST CoulLongCS extern Device pair_gpu_device; @@ -76,3 +76,4 @@ int CoulLongCST::init(const int ntypes, double **host_scale, } template class CoulLongCS; +} diff --git a/lib/gpu/lal_device.cpp b/lib/gpu/lal_device.cpp index 9410cc5250..5bd306ea5b 100644 --- a/lib/gpu/lal_device.cpp +++ b/lib/gpu/lal_device.cpp @@ -30,7 +30,7 @@ const char *device=0; #include "device_cubin.h" #endif -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define DeviceT Device template @@ -762,7 +762,9 @@ double DeviceT::host_memory_usage() const { template class Device; Device global_device; +} +using namespace LAMMPS_AL; int lmp_init_device(MPI_Comm world, MPI_Comm replica, const int first_gpu, const int last_gpu, const int gpu_mode, const double particle_split, const int nthreads, @@ -781,4 +783,3 @@ double lmp_gpu_forces(double **f, double **tor, double *eatom, double **vatom, double *virial, double &ecoul) { return global_device.fix_gpu(f,tor,eatom,vatom,virial,ecoul); } - diff --git a/lib/gpu/lal_dipole_lj.cpp b/lib/gpu/lal_dipole_lj.cpp index c97b76c820..b0929e2ffb 100644 --- a/lib/gpu/lal_dipole_lj.cpp +++ b/lib/gpu/lal_dipole_lj.cpp @@ -23,7 +23,7 @@ const char *dipole_lj=0; #include "lal_dipole_lj.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define DipoleLJT DipoleLJ extern Device device; @@ -168,3 +168,4 @@ void DipoleLJT::loop(const bool _eflag, const bool _vflag) { } template class DipoleLJ; +} diff --git a/lib/gpu/lal_dipole_lj_sf.cpp b/lib/gpu/lal_dipole_lj_sf.cpp index a33f38084f..dcf95bb126 100644 --- a/lib/gpu/lal_dipole_lj_sf.cpp +++ b/lib/gpu/lal_dipole_lj_sf.cpp @@ -23,7 +23,7 @@ const char *dipole_lj_sf=0; #include "lal_dipole_lj_sf.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define DipoleLJSFT DipoleLJSF extern Device device; @@ -168,3 +168,4 @@ void DipoleLJSFT::loop(const bool _eflag, const bool _vflag) { } template class DipoleLJSF; +} diff --git a/lib/gpu/lal_dipole_long_lj.cpp b/lib/gpu/lal_dipole_long_lj.cpp index 251e1def92..9648e9b15e 100644 --- a/lib/gpu/lal_dipole_long_lj.cpp +++ b/lib/gpu/lal_dipole_long_lj.cpp @@ -23,7 +23,7 @@ const char *dipole_long_lj=0; #include "lal_dipole_long_lj.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define DipoleLongLJT DipoleLongLJ extern Device device; @@ -171,3 +171,4 @@ void DipoleLongLJT::loop(const bool _eflag, const bool _vflag) { } template class DipoleLongLJ; +} diff --git a/lib/gpu/lal_dpd.cpp b/lib/gpu/lal_dpd.cpp index 4f6f2d641f..c5cbc7eb53 100644 --- a/lib/gpu/lal_dpd.cpp +++ b/lib/gpu/lal_dpd.cpp @@ -23,7 +23,7 @@ const char *dpd=0; #include "lal_dpd.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define DPDT DPD extern Device device; @@ -168,3 +168,4 @@ void DPDT::update_coeff(int ntypes, double **host_a0, double **host_gamma, } template class DPD; +} diff --git a/lib/gpu/lal_eam.cpp b/lib/gpu/lal_eam.cpp index b83972f4db..8c81353f36 100644 --- a/lib/gpu/lal_eam.cpp +++ b/lib/gpu/lal_eam.cpp @@ -23,7 +23,7 @@ const char *eam=0; #include "lal_eam.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define EAMT EAM @@ -531,3 +531,4 @@ void EAMT::loop2(const bool _eflag, const bool _vflag) { } template class EAM; +} diff --git a/lib/gpu/lal_gauss.cpp b/lib/gpu/lal_gauss.cpp index 1ef215d7ff..2f965758eb 100644 --- a/lib/gpu/lal_gauss.cpp +++ b/lib/gpu/lal_gauss.cpp @@ -23,7 +23,7 @@ const char *gauss=0; #include "lal_gauss.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define GaussT Gauss extern Device device; @@ -159,3 +159,4 @@ void GaussT::loop(const bool _eflag, const bool _vflag) { } template class Gauss; +} diff --git a/lib/gpu/lal_gayberne.cpp b/lib/gpu/lal_gayberne.cpp index ba15af672e..f17fc50f5f 100644 --- a/lib/gpu/lal_gayberne.cpp +++ b/lib/gpu/lal_gayberne.cpp @@ -26,7 +26,7 @@ const char *gayberne_lj=0; #include "lal_gayberne.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define GayBerneT GayBerne extern Device device; @@ -315,4 +315,4 @@ void GayBerneT::loop(const bool _eflag, const bool _vflag) { } template class GayBerne; - +} diff --git a/lib/gpu/lal_lj.cpp b/lib/gpu/lal_lj.cpp index 978b33e5d7..5bd015e364 100644 --- a/lib/gpu/lal_lj.cpp +++ b/lib/gpu/lal_lj.cpp @@ -23,7 +23,7 @@ const char *lj=0; #include "lal_lj.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define LJT LJ extern Device device; @@ -168,3 +168,4 @@ void LJT::loop(const bool _eflag, const bool _vflag) { } template class LJ; +} diff --git a/lib/gpu/lal_lj96.cpp b/lib/gpu/lal_lj96.cpp index 191f211ae4..6f74cd0f19 100644 --- a/lib/gpu/lal_lj96.cpp +++ b/lib/gpu/lal_lj96.cpp @@ -23,7 +23,7 @@ const char *lj96=0; #include "lal_lj96.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define LJ96T LJ96 extern Device device; @@ -152,3 +152,4 @@ void LJ96T::loop(const bool _eflag, const bool _vflag) { } template class LJ96; +} diff --git a/lib/gpu/lal_lj96.cu b/lib/gpu/lal_lj96.cu index 3bb7750022..8dd63ef920 100644 --- a/lib/gpu/lal_lj96.cu +++ b/lib/gpu/lal_lj96.cu @@ -174,6 +174,7 @@ __kernel void k_lj96_fast(const __global numtyp4 *restrict x_, numtyp r6inv = r2inv*r2inv*r2inv; numtyp r3inv = ucl_sqrt(r6inv); numtyp force = r2inv*r6inv*(lj1[mtype].x*r3inv-lj1[mtype].y); + force*=factor_lj; f.x+=delx*force; f.y+=dely*force; diff --git a/lib/gpu/lal_lj_class2_long.cpp b/lib/gpu/lal_lj_class2_long.cpp index 497e5989ad..24b07212ed 100644 --- a/lib/gpu/lal_lj_class2_long.cpp +++ b/lib/gpu/lal_lj_class2_long.cpp @@ -23,7 +23,7 @@ const char *lj_class2_long=0; #include "lal_lj_class2_long.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define LJClass2LongT LJClass2Long @@ -164,4 +164,4 @@ void LJClass2LongT::loop(const bool _eflag, const bool _vflag) { } template class LJClass2Long; - +} diff --git a/lib/gpu/lal_lj_coul.cpp b/lib/gpu/lal_lj_coul.cpp index a8255318bd..59ce9c5e61 100644 --- a/lib/gpu/lal_lj_coul.cpp +++ b/lib/gpu/lal_lj_coul.cpp @@ -23,7 +23,7 @@ const char *lj_coul=0; #include "lal_lj_coul.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define LJCoulT LJCoul extern Device device; @@ -164,3 +164,4 @@ void LJCoulT::loop(const bool _eflag, const bool _vflag) { } template class LJCoul; +} diff --git a/lib/gpu/lal_lj_coul_debye.cpp b/lib/gpu/lal_lj_coul_debye.cpp index 92167f314f..556a0a5cd3 100644 --- a/lib/gpu/lal_lj_coul_debye.cpp +++ b/lib/gpu/lal_lj_coul_debye.cpp @@ -23,7 +23,7 @@ const char *lj_coul_debye=0; #include "lal_lj_coul_debye.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define LJCoulDebyeT LJCoulDebye extern Device device; @@ -166,3 +166,4 @@ void LJCoulDebyeT::loop(const bool _eflag, const bool _vflag) { } template class LJCoulDebye; +} diff --git a/lib/gpu/lal_lj_coul_long.cpp b/lib/gpu/lal_lj_coul_long.cpp index 29d648bed2..66897a4aa7 100644 --- a/lib/gpu/lal_lj_coul_long.cpp +++ b/lib/gpu/lal_lj_coul_long.cpp @@ -23,7 +23,7 @@ const char *lj_coul_long=0; #include "lal_lj_coul_long.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define LJCoulLongT LJCoulLong extern Device device; @@ -181,3 +181,4 @@ void LJCoulLongT::loop(const bool _eflag, const bool _vflag) { } template class LJCoulLong; +} diff --git a/lib/gpu/lal_lj_coul_msm.cpp b/lib/gpu/lal_lj_coul_msm.cpp index 1358de9ee1..9a17d068ec 100644 --- a/lib/gpu/lal_lj_coul_msm.cpp +++ b/lib/gpu/lal_lj_coul_msm.cpp @@ -23,7 +23,7 @@ const char *lj_coul_msm=0; #include "lal_lj_coul_msm.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define LJCoulMSMT LJCoulMSM extern Device device; @@ -198,3 +198,4 @@ void LJCoulMSMT::loop(const bool _eflag, const bool _vflag) { } template class LJCoulMSM; +} diff --git a/lib/gpu/lal_lj_cubic.cpp b/lib/gpu/lal_lj_cubic.cpp index 21ea22845c..f8200ec037 100644 --- a/lib/gpu/lal_lj_cubic.cpp +++ b/lib/gpu/lal_lj_cubic.cpp @@ -23,7 +23,7 @@ const char *lj_cubic=0; #include "lal_lj_cubic.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define LJCubicT LJCubic extern Device device; @@ -157,3 +157,4 @@ void LJCubicT::loop(const bool _eflag, const bool _vflag) { } template class LJCubic; +} diff --git a/lib/gpu/lal_lj_dsf.cpp b/lib/gpu/lal_lj_dsf.cpp index 1efac3e821..b888f33f00 100644 --- a/lib/gpu/lal_lj_dsf.cpp +++ b/lib/gpu/lal_lj_dsf.cpp @@ -23,7 +23,7 @@ const char *lj_dsf=0; #include "lal_lj_dsf.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define LJDSFT LJDSF extern Device device; @@ -166,3 +166,4 @@ void LJDSFT::loop(const bool _eflag, const bool _vflag) { } template class LJDSF; +} diff --git a/lib/gpu/lal_lj_expand.cpp b/lib/gpu/lal_lj_expand.cpp index 34a4d71c0b..1c58cecfae 100644 --- a/lib/gpu/lal_lj_expand.cpp +++ b/lib/gpu/lal_lj_expand.cpp @@ -23,7 +23,7 @@ const char *lj_expand=0; #include "lal_lj_expand.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define LJExpandT LJExpand extern Device device; @@ -171,3 +171,4 @@ void LJExpandT::loop(const bool _eflag, const bool _vflag) { } template class LJExpand; +} diff --git a/lib/gpu/lal_lj_expand_coul_long.cpp b/lib/gpu/lal_lj_expand_coul_long.cpp index 32a4f8120e..3e5e00ef6a 100644 --- a/lib/gpu/lal_lj_expand_coul_long.cpp +++ b/lib/gpu/lal_lj_expand_coul_long.cpp @@ -23,7 +23,7 @@ const char *lj_expand_coul_long=0; #include "lal_lj_expand_coul_long.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define LJExpandCoulLongT LJExpandCoulLong extern Device device; @@ -181,3 +181,4 @@ void LJExpandCoulLongT::loop(const bool _eflag, const bool _vflag) { } template class LJExpandCoulLong; +} diff --git a/lib/gpu/lal_lj_gromacs.cpp b/lib/gpu/lal_lj_gromacs.cpp index 75f5a41917..0563151ddd 100644 --- a/lib/gpu/lal_lj_gromacs.cpp +++ b/lib/gpu/lal_lj_gromacs.cpp @@ -23,7 +23,7 @@ const char *lj_gromacs=0; #include "lal_lj_gromacs.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define LJGROMACST LJGROMACS extern Device device; @@ -162,3 +162,4 @@ void LJGROMACST::loop(const bool _eflag, const bool _vflag) { } template class LJGROMACS; +} diff --git a/lib/gpu/lal_lj_sdk.cpp b/lib/gpu/lal_lj_sdk.cpp index 618555e38a..c6a282576c 100644 --- a/lib/gpu/lal_lj_sdk.cpp +++ b/lib/gpu/lal_lj_sdk.cpp @@ -23,7 +23,7 @@ const char *lj_sdk=0; #include "lal_lj_sdk.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define CGCMMT CGCMM extern Device device; @@ -152,3 +152,4 @@ void CGCMMT::loop(const bool _eflag, const bool _vflag) { } template class CGCMM; +} diff --git a/lib/gpu/lal_lj_sdk_long.cpp b/lib/gpu/lal_lj_sdk_long.cpp index 46caf6bd36..74dbfc40e3 100644 --- a/lib/gpu/lal_lj_sdk_long.cpp +++ b/lib/gpu/lal_lj_sdk_long.cpp @@ -23,7 +23,7 @@ const char *lj_sdk_long=0; #include "lal_lj_sdk_long.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define CGCMMLongT CGCMMLong extern Device device; @@ -164,3 +164,4 @@ void CGCMMLongT::loop(const bool _eflag, const bool _vflag) { } template class CGCMMLong; +} diff --git a/lib/gpu/lal_mie.cpp b/lib/gpu/lal_mie.cpp index 1510275047..394d1f8a2f 100644 --- a/lib/gpu/lal_mie.cpp +++ b/lib/gpu/lal_mie.cpp @@ -23,7 +23,7 @@ const char *mie=0; #include "lal_mie.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define MieT Mie extern Device device; @@ -150,3 +150,4 @@ void MieT::loop(const bool _eflag, const bool _vflag) { } template class Mie; +} diff --git a/lib/gpu/lal_morse.cpp b/lib/gpu/lal_morse.cpp index cbdf928863..09da65d252 100644 --- a/lib/gpu/lal_morse.cpp +++ b/lib/gpu/lal_morse.cpp @@ -23,7 +23,7 @@ const char *morse=0; #include "lal_morse.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define MorseT Morse extern Device device; @@ -150,4 +150,4 @@ void MorseT::loop(const bool _eflag, const bool _vflag) { } template class Morse; - +} diff --git a/lib/gpu/lal_pppm.cpp b/lib/gpu/lal_pppm.cpp index fefa1172ab..8b5012f312 100644 --- a/lib/gpu/lal_pppm.cpp +++ b/lib/gpu/lal_pppm.cpp @@ -25,7 +25,7 @@ const char *pppm_d=0; #include "lal_pppm.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define PPPMT PPPM extern Device global_device; @@ -402,3 +402,4 @@ void PPPMT::compile_kernels(UCL_Device &dev) { template class PPPM; template class PPPM; +} diff --git a/lib/gpu/lal_re_squared.cpp b/lib/gpu/lal_re_squared.cpp index 9513f5a633..81dc3b13a4 100644 --- a/lib/gpu/lal_re_squared.cpp +++ b/lib/gpu/lal_re_squared.cpp @@ -26,7 +26,7 @@ const char *re_squared_lj=0; #include "lal_re_squared.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define RESquaredT RESquared extern Device device; @@ -315,4 +315,4 @@ void RESquaredT::loop(const bool _eflag, const bool _vflag) { } template class RESquared; - +} diff --git a/lib/gpu/lal_soft.cpp b/lib/gpu/lal_soft.cpp index 727b112ea5..8e944fa0a5 100644 --- a/lib/gpu/lal_soft.cpp +++ b/lib/gpu/lal_soft.cpp @@ -23,7 +23,7 @@ const char *soft=0; #include "lal_soft.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define SoftT Soft extern Device device; @@ -158,3 +158,4 @@ void SoftT::loop(const bool _eflag, const bool _vflag) { } template class Soft; +} diff --git a/lib/gpu/lal_sw.cpp b/lib/gpu/lal_sw.cpp index 46b6382a60..5c7bd45c76 100644 --- a/lib/gpu/lal_sw.cpp +++ b/lib/gpu/lal_sw.cpp @@ -23,7 +23,7 @@ const char *sw=0; #include "lal_sw.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define SWT SW extern Device device; @@ -262,4 +262,4 @@ void SWT::loop(const bool _eflag, const bool _vflag, const int evatom) { } template class SW; - +} diff --git a/lib/gpu/lal_table.cpp b/lib/gpu/lal_table.cpp index 0de59c84b2..d07b2716e4 100644 --- a/lib/gpu/lal_table.cpp +++ b/lib/gpu/lal_table.cpp @@ -23,7 +23,7 @@ const char *table=0; #include "lal_table.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define TableT Table #define LOOKUP 0 @@ -337,3 +337,4 @@ void TableT::loop(const bool _eflag, const bool _vflag) { } template class Table; +} diff --git a/lib/gpu/lal_tersoff.cpp b/lib/gpu/lal_tersoff.cpp index ef55b98a2d..27143acb0c 100644 --- a/lib/gpu/lal_tersoff.cpp +++ b/lib/gpu/lal_tersoff.cpp @@ -23,7 +23,7 @@ const char *tersoff=0; #include "lal_tersoff.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define TersoffT Tersoff extern Device device; @@ -329,4 +329,4 @@ void TersoffT::loop(const bool _eflag, const bool _vflag, const int evatom) { } template class Tersoff; - +} diff --git a/lib/gpu/lal_tersoff.cu b/lib/gpu/lal_tersoff.cu index 836f05660d..2e29ca721b 100644 --- a/lib/gpu/lal_tersoff.cu +++ b/lib/gpu/lal_tersoff.cu @@ -308,8 +308,6 @@ __kernel void k_tersoff_zeta(const __global numtyp4 *restrict x_, delr1.z = jx.z-ix.z; numtyp rsq1 = delr1.x*delr1.x+delr1.y*delr1.y+delr1.z*delr1.z; -// if (rsq1 > cutsq[ijparam]) continue; - // compute zeta_ij z = (acctyp)0; @@ -355,13 +353,9 @@ __kernel void k_tersoff_zeta(const __global numtyp4 *restrict x_, rsq1, rsq2, delr1, delr2); } - //int jj = (nbor_j-offset_j-2*nbor_pitch)/n_stride; - //int idx = jj*n_stride + i*t_per_atom + offset_j; - //idx to zetaij is shifted by n_stride relative to nbor_j in dev_short_nbor + // idx to zetaij is shifted by n_stride relative to nbor_j in dev_short_nbor int idx = nbor_j; if (dev_packed==dev_nbor) idx -= n_stride; -// zeta_idx(dev_nbor,dev_packed, nbor_pitch, n_stride, t_per_atom, -// i, nbor_j, offset_j, idx); acc_zeta(z, tid, t_per_atom, offset_k); numtyp4 ts1_ijparam = ts1[ijparam]; //fetch4(ts1_ijparam,ijparam,ts1_tex); @@ -585,14 +579,9 @@ __kernel void k_tersoff_three_center(const __global numtyp4 *restrict x_, numtyp r1inv = ucl_rsqrt(rsq1); // look up for zeta_ij - - //int jj = (nbor_j-offset_j-2*nbor_pitch) / n_stride; - //int idx = jj*n_stride + i*t_per_atom + offset_j; - //idx to zetaij is shifted by n_stride relative to nbor_j in dev_short_nbor + // idx to zetaij is shifted by n_stride relative to nbor_j in dev_short_nbor int idx = nbor_j; if (dev_packed==dev_nbor) idx -= n_stride; -// zeta_idx(dev_nbor,dev_packed, nbor_pitch, n_stride, t_per_atom, -// i, nbor_j, offset_j, idx); acctyp4 zeta_ij = zetaij[idx]; // fetch(zeta_ij,idx,zeta_tex); numtyp force = zeta_ij.x*tpainv; numtyp prefactor = zeta_ij.y; @@ -823,13 +812,9 @@ __kernel void k_tersoff_three_end(const __global numtyp4 *restrict x_, offset_kf = red_acc[2*m+1]; } - //int iix = (ijnum - offset_kf - 2*nbor_pitch) / n_stride; - //int idx = iix*n_stride + j*t_per_atom + offset_kf; - //idx to zetaij is shifted by n_stride relative to ijnum in dev_short_nbor + // idx to zetaij is shifted by n_stride relative to ijnum in dev_short_nbor int idx = ijnum; if (dev_packed==dev_nbor) idx -= n_stride; -// zeta_idx(dev_nbor,dev_packed, nbor_pitch, n_stride, t_per_atom, -// j, ijnum, offset_kf, idx); acctyp4 zeta_ji = zetaij[idx]; // fetch(zeta_ji,idx,zeta_tex); numtyp force = zeta_ji.x*tpainv; numtyp prefactor_ji = zeta_ji.y; @@ -891,13 +876,10 @@ __kernel void k_tersoff_three_end(const __global numtyp4 *restrict x_, f.y += fi[1]; f.z += fi[2]; - //int kk = (nbor_k - offset_k - 2*nbor_pitch) / n_stride; - //int idx = kk*n_stride + j*t_per_atom + offset_k; - //idx to zetaij is shifted by n_stride relative to nbor_k in dev_short_nbor + // idx to zetaij is shifted by n_stride relative to nbor_k in dev_short_nbor int idx = nbor_k; if (dev_packed==dev_nbor) idx -= n_stride; -// zeta_idx(dev_nbor,dev_packed, nbor_pitch, n_stride, t_per_atom, -// j, nbor_k, offset_k, idx); + acctyp4 zeta_jk = zetaij[idx]; // fetch(zeta_jk,idx,zeta_tex); numtyp prefactor_jk = zeta_jk.y; int jkiparam=elem2param[jtype*nelements*nelements+ktype*nelements+itype]; @@ -1068,13 +1050,9 @@ __kernel void k_tersoff_three_end_vatom(const __global numtyp4 *restrict x_, offset_kf = red_acc[2*m+1]; } - //int iix = (ijnum - offset_kf - 2*nbor_pitch) / n_stride; - //int idx = iix*n_stride + j*t_per_atom + offset_kf; - //idx to zetaij is shifted by n_stride relative to ijnum in dev_short_nbor + // idx to zetaij is shifted by n_stride relative to ijnum in dev_short_nbor int idx = ijnum; if (dev_packed==dev_nbor) idx -= n_stride; -// zeta_idx(dev_nbor,dev_packed, nbor_pitch, n_stride, t_per_atom, -// j, ijnum, offset_kf, idx); acctyp4 zeta_ji = zetaij[idx]; // fetch(zeta_ji,idx,zeta_tex); numtyp force = zeta_ji.x*tpainv; numtyp prefactor_ji = zeta_ji.y; @@ -1143,13 +1121,9 @@ __kernel void k_tersoff_three_end_vatom(const __global numtyp4 *restrict x_, virial[4] += TWOTHIRD*(mdelr1[0]*fj[2] + delr2[0]*fk[2]); virial[5] += TWOTHIRD*(mdelr1[1]*fj[2] + delr2[1]*fk[2]); - //int kk = (nbor_k - offset_k - 2*nbor_pitch) / n_stride; - //int idx = kk*n_stride + j*t_per_atom + offset_k; - //idx to zetaij is shifted by n_stride relative to nbor_k in dev_short_nbor + // idx to zetaij is shifted by n_stride relative to nbor_k in dev_short_nbor int idx = nbor_k; if (dev_packed==dev_nbor) idx -= n_stride; -// zeta_idx(dev_nbor,dev_packed, nbor_pitch, n_stride, t_per_atom, -// j, nbor_k, offset_k, idx); acctyp4 zeta_jk = zetaij[idx]; // fetch(zeta_jk,idx,zeta_tex); numtyp prefactor_jk = zeta_jk.y; diff --git a/lib/gpu/lal_tersoff_mod.cpp b/lib/gpu/lal_tersoff_mod.cpp index 3cbb488cab..182859bdd4 100644 --- a/lib/gpu/lal_tersoff_mod.cpp +++ b/lib/gpu/lal_tersoff_mod.cpp @@ -23,7 +23,7 @@ const char *tersoff_mod=0; #include "lal_tersoff_mod.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define TersoffMT TersoffMod extern Device device; @@ -329,4 +329,4 @@ void TersoffMT::loop(const bool _eflag, const bool _vflag, const int evatom) { } template class TersoffMod; - +} diff --git a/lib/gpu/lal_tersoff_mod.cu b/lib/gpu/lal_tersoff_mod.cu index dfb94c4145..c85f5e08ca 100644 --- a/lib/gpu/lal_tersoff_mod.cu +++ b/lib/gpu/lal_tersoff_mod.cu @@ -356,13 +356,9 @@ __kernel void k_tersoff_mod_zeta(const __global numtyp4 *restrict x_, ijkparam_c5, rsq1, rsq2, delr1, delr2); } - //int jj = (nbor_j-offset_j-2*nbor_pitch)/n_stride; - //int idx = jj*n_stride + i*t_per_atom + offset_j; - //idx to zetaij is shifted by n_stride relative to nbor_j in dev_short_nbor + // idx to zetaij is shifted by n_stride relative to nbor_j in dev_short_nbor int idx = nbor_j; if (dev_packed==dev_nbor) idx -= n_stride; -// zeta_idx(dev_nbor,dev_packed, nbor_pitch, n_stride, t_per_atom, -// i, nbor_j, offset_j, idx); acc_zeta(z, tid, t_per_atom, offset_k); numtyp4 ts1_ijparam = ts1[ijparam]; //fetch4(ts1_ijparam,ijparam,ts1_tex); @@ -587,14 +583,9 @@ __kernel void k_tersoff_mod_three_center(const __global numtyp4 *restrict x_, numtyp r1inv = ucl_rsqrt(rsq1); // look up for zeta_ij - - //int jj = (nbor_j-offset_j-2*nbor_pitch) / n_stride; - //int idx = jj*n_stride + i*t_per_atom + offset_j; - //idx to zetaij is shifted by n_stride relative to nbor_j in dev_short_nbor + // idx to zetaij is shifted by n_stride relative to nbor_j in dev_short_nbor int idx = nbor_j; if (dev_packed==dev_nbor) idx -= n_stride; -// zeta_idx(dev_nbor,dev_packed, nbor_pitch, n_stride, t_per_atom, -// i, nbor_j, offset_j, idx); acctyp4 zeta_ij = zetaij[idx]; // fetch(zeta_ij,idx,zeta_tex); numtyp force = zeta_ij.x*tpainv; numtyp prefactor = zeta_ij.y; @@ -831,13 +822,9 @@ __kernel void k_tersoff_mod_three_end(const __global numtyp4 *restrict x_, offset_kf = red_acc[2*m+1]; } - //int iix = (ijnum - offset_kf - 2*nbor_pitch) / n_stride; - //int idx = iix*n_stride + j*t_per_atom + offset_kf; - //idx to zetaij is shifted by n_stride relative to ijnum in dev_short_nbor + // idx to zetaij is shifted by n_stride relative to ijnum in dev_short_nbor int idx = ijnum; if (dev_packed==dev_nbor) idx -= n_stride; -// zeta_idx(dev_nbor,dev_packed, nbor_pitch, n_stride, t_per_atom, -// j, ijnum, offset_kf, idx); acctyp4 zeta_ji = zetaij[idx]; // fetch(zeta_ji,idx,zeta_tex); numtyp force = zeta_ji.x*tpainv; numtyp prefactor_ji = zeta_ji.y; @@ -902,13 +889,9 @@ __kernel void k_tersoff_mod_three_end(const __global numtyp4 *restrict x_, f.y += fi[1]; f.z += fi[2]; - //int kk = (nbor_k - offset_k - 2*nbor_pitch) / n_stride; - //int idx = kk*n_stride + j*t_per_atom + offset_k; - //idx to zetaij is shifted by n_stride relative to nbor_k in dev_short_nbor + // idx to zetaij is shifted by n_stride relative to nbor_k in dev_short_nbor int idx = nbor_k; if (dev_packed==dev_nbor) idx -= n_stride; -// zeta_idx(dev_nbor,dev_packed, nbor_pitch, n_stride, t_per_atom, -// j, nbor_k, offset_k, idx); acctyp4 zeta_jk = zetaij[idx]; // fetch(zeta_jk,idx,zeta_tex); numtyp prefactor_jk = zeta_jk.y; int jkiparam=elem2param[jtype*nelements*nelements+ktype*nelements+itype]; @@ -1085,13 +1068,9 @@ __kernel void k_tersoff_mod_three_end_vatom(const __global numtyp4 *restrict x_, offset_kf = red_acc[2*m+1]; } - //int iix = (ijnum - offset_kf - 2*nbor_pitch) / n_stride; - //int idx = iix*n_stride + j*t_per_atom + offset_kf; - //idx to zetaij is shifted by n_stride relative to ijnum in dev_short_nbor + // idx to zetaij is shifted by n_stride relative to ijnum in dev_short_nbor int idx = ijnum; if (dev_packed==dev_nbor) idx -= n_stride; -// zeta_idx(dev_nbor,dev_packed, nbor_pitch, n_stride, t_per_atom, -// j, ijnum, offset_kf, idx); acctyp4 zeta_ji = zetaij[idx]; // fetch(zeta_ji,idx,zeta_tex); numtyp force = zeta_ji.x*tpainv; numtyp prefactor_ji = zeta_ji.y; @@ -1163,13 +1142,9 @@ __kernel void k_tersoff_mod_three_end_vatom(const __global numtyp4 *restrict x_, virial[4] += TWOTHIRD*(mdelr1[0]*fj[2] + delr2[0]*fk[2]); virial[5] += TWOTHIRD*(mdelr1[1]*fj[2] + delr2[1]*fk[2]); - //int kk = (nbor_k - offset_k - 2*nbor_pitch) / n_stride; - //int idx = kk*n_stride + j*t_per_atom + offset_k; - //idx to zetaij is shifted by n_stride relative to nbor_k in dev_short_nbor + // idx to zetaij is shifted by n_stride relative to nbor_k in dev_short_nbor int idx = nbor_k; if (dev_packed==dev_nbor) idx -= n_stride; -// zeta_idx(dev_nbor,dev_packed, nbor_pitch, n_stride, t_per_atom, -// j, nbor_k, offset_k, idx); acctyp4 zeta_jk = zetaij[idx]; // fetch(zeta_jk,idx,zeta_tex); numtyp prefactor_jk = zeta_jk.y; diff --git a/lib/gpu/lal_tersoff_zbl.cpp b/lib/gpu/lal_tersoff_zbl.cpp index ebf67285ed..92db59679e 100644 --- a/lib/gpu/lal_tersoff_zbl.cpp +++ b/lib/gpu/lal_tersoff_zbl.cpp @@ -23,7 +23,7 @@ const char *tersoff_zbl=0; #include "lal_tersoff_zbl.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define TersoffZT TersoffZBL extern Device device; @@ -355,4 +355,4 @@ void TersoffZT::loop(const bool _eflag, const bool _vflag, const int evatom) { } template class TersoffZBL; - +} diff --git a/lib/gpu/lal_tersoff_zbl.cu b/lib/gpu/lal_tersoff_zbl.cu index 73ff51c704..b574a529c0 100644 --- a/lib/gpu/lal_tersoff_zbl.cu +++ b/lib/gpu/lal_tersoff_zbl.cu @@ -359,13 +359,9 @@ __kernel void k_tersoff_zbl_zeta(const __global numtyp4 *restrict x_, rsq1, rsq2, delr1, delr2); } - //int jj = (nbor_j-offset_j-2*nbor_pitch)/n_stride; - //int idx = jj*n_stride + i*t_per_atom + offset_j; - //idx to zetaij is shifted by n_stride relative to nbor_j in dev_short_nbor + // idx to zetaij is shifted by n_stride relative to nbor_j in dev_short_nbor int idx = nbor_j; if (dev_packed==dev_nbor) idx -= n_stride; -// zeta_idx(dev_nbor,dev_packed, nbor_pitch, n_stride, t_per_atom, -// i, nbor_j, offset_j, idx); acc_zeta(z, tid, t_per_atom, offset_k); numtyp4 ts1_ijparam = ts1[ijparam]; //fetch4(ts1_ijparam,ijparam,ts1_tex); @@ -603,14 +599,9 @@ __kernel void k_tersoff_zbl_three_center(const __global numtyp4 *restrict x_, numtyp r1inv = ucl_rsqrt(rsq1); // look up for zeta_ij - - //int jj = (nbor_j-offset_j-2*nbor_pitch) / n_stride; - //int idx = jj*n_stride + i*t_per_atom + offset_j; - //idx to zetaij is shifted by n_stride relative to nbor_j in dev_short_nbor + // idx to zetaij is shifted by n_stride relative to nbor_j in dev_short_nbor int idx = nbor_j; if (dev_packed==dev_nbor) idx -= n_stride; -// zeta_idx(dev_nbor,dev_packed, nbor_pitch, n_stride, t_per_atom, -// i, nbor_j, offset_j, idx); acctyp4 zeta_ij = zetaij[idx]; // fetch(zeta_ij,idx,zeta_tex); numtyp force = zeta_ij.x*tpainv; numtyp prefactor = zeta_ij.y; @@ -841,13 +832,9 @@ __kernel void k_tersoff_zbl_three_end(const __global numtyp4 *restrict x_, offset_kf = red_acc[2*m+1]; } - //int iix = (ijnum - offset_kf - 2*nbor_pitch) / n_stride; - //int idx = iix*n_stride + j*t_per_atom + offset_kf; - //idx to zetaij is shifted by n_stride relative to ijnum in dev_short_nbor + // idx to zetaij is shifted by n_stride relative to ijnum in dev_short_nbor int idx = ijnum; if (dev_packed==dev_nbor) idx -= n_stride; -// zeta_idx(dev_nbor,dev_packed, nbor_pitch, n_stride, t_per_atom, -// j, ijnum, offset_kf, idx); acctyp4 zeta_ji = zetaij[idx]; // fetch(zeta_ji,idx,zeta_tex); numtyp force = zeta_ji.x*tpainv; numtyp prefactor_ji = zeta_ji.y; @@ -909,13 +896,9 @@ __kernel void k_tersoff_zbl_three_end(const __global numtyp4 *restrict x_, f.y += fi[1]; f.z += fi[2]; - //int kk = (nbor_k - offset_k - 2*nbor_pitch) / n_stride; - //int idx = kk*n_stride + j*t_per_atom + offset_k; - //idx to zetaij is shifted by n_stride relative to nbor_k in dev_short_nbor + // idx to zetaij is shifted by n_stride relative to nbor_k in dev_short_nbor int idx = nbor_k; if (dev_packed==dev_nbor) idx -= n_stride; -// zeta_idx(dev_nbor,dev_packed, nbor_pitch, n_stride, t_per_atom, -// j, nbor_k, offset_k, idx); acctyp4 zeta_jk = zetaij[idx]; // fetch(zeta_jk,idx,zeta_tex); numtyp prefactor_jk = zeta_jk.y; int jkiparam=elem2param[jtype*nelements*nelements+ktype*nelements+itype]; @@ -1086,13 +1069,9 @@ __kernel void k_tersoff_zbl_three_end_vatom(const __global numtyp4 *restrict x_, offset_kf = red_acc[2*m+1]; } - //int iix = (ijnum - offset_kf - 2*nbor_pitch) / n_stride; - //int idx = iix*n_stride + j*t_per_atom + offset_kf; - //idx to zetaij is shifted by n_stride relative to ijnum in dev_short_nbor + // idx to zetaij is shifted by n_stride relative to ijnum in dev_short_nbor int idx = ijnum; if (dev_packed==dev_nbor) idx -= n_stride; -// zeta_idx(dev_nbor,dev_packed, nbor_pitch, n_stride, t_per_atom, -// j, ijnum, offset_kf, idx); acctyp4 zeta_ji = zetaij[idx]; // fetch(zeta_ji,idx,zeta_tex); numtyp force = zeta_ji.x*tpainv; numtyp prefactor_ji = zeta_ji.y; @@ -1161,13 +1140,9 @@ __kernel void k_tersoff_zbl_three_end_vatom(const __global numtyp4 *restrict x_, virial[4] += TWOTHIRD*(mdelr1[0]*fj[2] + delr2[0]*fk[2]); virial[5] += TWOTHIRD*(mdelr1[1]*fj[2] + delr2[1]*fk[2]); - //int kk = (nbor_k - offset_k - 2*nbor_pitch) / n_stride; - //int idx = kk*n_stride + j*t_per_atom + offset_k; - //idx to zetaij is shifted by n_stride relative to nbor_k in dev_short_nbor + // idx to zetaij is shifted by n_stride relative to nbor_k in dev_short_nbor int idx = nbor_k; if (dev_packed==dev_nbor) idx -= n_stride; -// zeta_idx(dev_nbor,dev_packed, nbor_pitch, n_stride, t_per_atom, -// j, nbor_k, offset_k, idx); acctyp4 zeta_jk = zetaij[idx]; // fetch(zeta_jk,idx,zeta_tex); numtyp prefactor_jk = zeta_jk.y; diff --git a/lib/gpu/lal_ufm.cpp b/lib/gpu/lal_ufm.cpp index c7aa2cca39..9b7d42dec9 100644 --- a/lib/gpu/lal_ufm.cpp +++ b/lib/gpu/lal_ufm.cpp @@ -25,7 +25,7 @@ const char *ufm=0; #include "lal_ufm.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define UFMT UFM extern Device device; @@ -170,3 +170,4 @@ void UFMT::loop(const bool _eflag, const bool _vflag) { } template class UFM; +} diff --git a/lib/gpu/lal_vashishta.cpp b/lib/gpu/lal_vashishta.cpp index 5a01a9bd46..350ae8e8fd 100644 --- a/lib/gpu/lal_vashishta.cpp +++ b/lib/gpu/lal_vashishta.cpp @@ -23,7 +23,7 @@ const char *vashishta=0; #include "lal_vashishta.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define VashishtaT Vashishta extern Device device; @@ -295,4 +295,4 @@ void VashishtaT::loop(const bool _eflag, const bool _vflag, const int evatom) { } template class Vashishta; - +} diff --git a/lib/gpu/lal_yukawa.cpp b/lib/gpu/lal_yukawa.cpp index a316d195ac..453139e537 100644 --- a/lib/gpu/lal_yukawa.cpp +++ b/lib/gpu/lal_yukawa.cpp @@ -23,7 +23,7 @@ const char *yukawa=0; #include "lal_yukawa.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define YukawaT Yukawa extern Device device; @@ -147,3 +147,4 @@ void YukawaT::loop(const bool _eflag, const bool _vflag) { } template class Yukawa; +} diff --git a/lib/gpu/lal_yukawa_colloid.cpp b/lib/gpu/lal_yukawa_colloid.cpp index af29938a68..e71e962ffd 100644 --- a/lib/gpu/lal_yukawa_colloid.cpp +++ b/lib/gpu/lal_yukawa_colloid.cpp @@ -23,7 +23,7 @@ const char *yukawa_colloid=0; #include "lal_yukawa_colloid.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define YukawaColloidT YukawaColloid extern Device device; @@ -289,3 +289,4 @@ void YukawaColloidT::loop(const bool _eflag, const bool _vflag) { } template class YukawaColloid; +} diff --git a/lib/gpu/lal_yukawa_colloid.cu b/lib/gpu/lal_yukawa_colloid.cu index 48ab47bc94..a3cbbbc11c 100644 --- a/lib/gpu/lal_yukawa_colloid.cu +++ b/lib/gpu/lal_yukawa_colloid.cu @@ -89,10 +89,10 @@ __kernel void k_yukawa_colloid(const __global numtyp4 *restrict x_, if (rsq -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define ZBLT ZBL extern Device device; @@ -157,3 +157,4 @@ void ZBLT::loop(const bool _eflag, const bool _vflag) { } template class ZBL; +} diff --git a/lib/gpu/lal_zbl.cu b/lib/gpu/lal_zbl.cu index b7f379c833..33c850e134 100644 --- a/lib/gpu/lal_zbl.cu +++ b/lib/gpu/lal_zbl.cu @@ -129,16 +129,13 @@ __kernel void k_zbl(const __global numtyp4 *restrict x_, int mtype=itype*lj_types+jtype; if (rsqcut_innersq) { - t = r - cut_inner; - force = t*t * (coeff1[mtype].x + coeff1[mtype].y*t); - } - + if (rsq>cut_innersq) { + t = r - cut_inner; + force = t*t * (coeff1[mtype].x + coeff1[mtype].y*t); + } force *= (numtyp)-1.0*ucl_recip(r); f.x+=delx*force; @@ -148,11 +145,10 @@ __kernel void k_zbl(const __global numtyp4 *restrict x_, if (eflag>0) { numtyp e=e_zbl(r, coeff2[mtype].x, coeff2[mtype].y, coeff2[mtype].z, coeff2[mtype].w, coeff1[mtype].z); - e += coeff3[mtype].z; - if (rsq > cut_innersq) { - e += t*t*t * (coeff3[mtype].x + coeff3[mtype].y*t); - } - + e += coeff3[mtype].z; + if (rsq > cut_innersq) { + e += t*t*t * (coeff3[mtype].x + coeff3[mtype].y*t); + } energy+=e; } if (vflag>0) { @@ -232,15 +228,13 @@ __kernel void k_zbl_fast(const __global numtyp4 *restrict x_, if (rsqcut_innersq) { - t = r - cut_inner; - force += t*t * (coeff1[mtype].x + coeff1[mtype].y*t); - } + if (rsq>cut_innersq) { + t = r - cut_inner; + force += t*t * (coeff1[mtype].x + coeff1[mtype].y*t); + } force *= (numtyp)-1.0*ucl_recip(r); @@ -251,11 +245,10 @@ __kernel void k_zbl_fast(const __global numtyp4 *restrict x_, if (eflag>0) { numtyp e=e_zbl(r, coeff2[mtype].x, coeff2[mtype].y, coeff2[mtype].z, coeff2[mtype].w, coeff1[mtype].z); - e += coeff3[mtype].z; - if (rsq > cut_innersq) { - e += t*t*t * (coeff3[mtype].x + coeff3[mtype].y*t); - } - + e += coeff3[mtype].z; + if (rsq > cut_innersq) { + e += t*t*t * (coeff3[mtype].x + coeff3[mtype].y*t); + } energy+=e; } if (vflag>0) { diff --git a/src/ASPHERE/compute_temp_asphere.cpp b/src/ASPHERE/compute_temp_asphere.cpp index 011d8cae80..651c228e41 100644 --- a/src/ASPHERE/compute_temp_asphere.cpp +++ b/src/ASPHERE/compute_temp_asphere.cpp @@ -78,7 +78,7 @@ ComputeTempAsphere::ComputeTempAsphere(LAMMPS *lmp, int narg, char **arg) : if (mode == ROTATE) extra_dof = 0; - vector = new double[6]; + vector = new double[size_vector]; } diff --git a/src/BODY/compute_temp_body.cpp b/src/BODY/compute_temp_body.cpp index 5446fb6d64..b560bdd11d 100644 --- a/src/BODY/compute_temp_body.cpp +++ b/src/BODY/compute_temp_body.cpp @@ -71,7 +71,7 @@ ComputeTempBody::ComputeTempBody(LAMMPS *lmp, int narg, char **arg) : } else error->all(FLERR,"Illegal compute temp/body command"); } - vector = new double[6]; + vector = new double[size_vector]; } diff --git a/src/CORESHELL/compute_temp_cs.cpp b/src/CORESHELL/compute_temp_cs.cpp index 03ebfa154d..dac0d60fce 100644 --- a/src/CORESHELL/compute_temp_cs.cpp +++ b/src/CORESHELL/compute_temp_cs.cpp @@ -101,7 +101,7 @@ ComputeTempCS::ComputeTempCS(LAMMPS *lmp, int narg, char **arg) : // allocate memory - vector = new double[6]; + vector = new double[size_vector]; maxatom = 0; vint = NULL; diff --git a/src/DIPOLE/atom_vec_dipole.cpp b/src/DIPOLE/atom_vec_dipole.cpp index c304ae3bc6..a6f454dc98 100644 --- a/src/DIPOLE/atom_vec_dipole.cpp +++ b/src/DIPOLE/atom_vec_dipole.cpp @@ -17,10 +17,12 @@ #include "atom.h" #include "comm.h" #include "domain.h" +#include "force.h" #include "modify.h" #include "fix.h" #include "memory.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; @@ -779,20 +781,20 @@ void AtomVecDipole::data_atom(double *coord, imageint imagetmp, char **values) int nlocal = atom->nlocal; if (nlocal == nmax) grow(0); - tag[nlocal] = ATOTAGINT(values[0]); - type[nlocal] = atoi(values[1]); + tag[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp); + type[nlocal] = utils::inumeric(FLERR,values[1],true,lmp); if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes) error->one(FLERR,"Invalid atom type in Atoms section of data file"); - q[nlocal] = atof(values[2]); + q[nlocal] = utils::numeric(FLERR,values[2],true,lmp); x[nlocal][0] = coord[0]; x[nlocal][1] = coord[1]; x[nlocal][2] = coord[2]; - mu[nlocal][0] = atof(values[6]); - mu[nlocal][1] = atof(values[7]); - mu[nlocal][2] = atof(values[8]); + mu[nlocal][0] = utils::numeric(FLERR,values[6],true,lmp); + mu[nlocal][1] = utils::numeric(FLERR,values[7],true,lmp); + mu[nlocal][2] = utils::numeric(FLERR,values[8],true,lmp); mu[nlocal][3] = sqrt(mu[nlocal][0]*mu[nlocal][0] + mu[nlocal][1]*mu[nlocal][1] + mu[nlocal][2]*mu[nlocal][2]); @@ -814,10 +816,10 @@ void AtomVecDipole::data_atom(double *coord, imageint imagetmp, char **values) int AtomVecDipole::data_atom_hybrid(int nlocal, char **values) { - q[nlocal] = atof(values[0]); - mu[nlocal][0] = atof(values[1]); - mu[nlocal][1] = atof(values[2]); - mu[nlocal][2] = atof(values[3]); + q[nlocal] = utils::numeric(FLERR,values[0],true,lmp); + mu[nlocal][0] = utils::numeric(FLERR,values[1],true,lmp); + mu[nlocal][1] = utils::numeric(FLERR,values[2],true,lmp); + mu[nlocal][2] = utils::numeric(FLERR,values[3],true,lmp); mu[nlocal][3] = sqrt(mu[nlocal][0]*mu[nlocal][0] + mu[nlocal][1]*mu[nlocal][1] + mu[nlocal][2]*mu[nlocal][2]); diff --git a/src/KOKKOS/atom_vec_angle_kokkos.cpp b/src/KOKKOS/atom_vec_angle_kokkos.cpp index e4f27e733a..06358289b6 100644 --- a/src/KOKKOS/atom_vec_angle_kokkos.cpp +++ b/src/KOKKOS/atom_vec_angle_kokkos.cpp @@ -16,11 +16,13 @@ #include "atom_kokkos.h" #include "comm_kokkos.h" #include "domain.h" +#include "force.h" #include "modify.h" #include "fix.h" #include "atom_masks.h" #include "memory_kokkos.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; @@ -1632,9 +1634,9 @@ void AtomVecAngleKokkos::data_atom(double *coord, imageint imagetmp, if (nlocal == nmax) grow(0); atomKK->modified(Host,ALL_MASK); - h_tag(nlocal) = atoi(values[0]); - h_molecule(nlocal) = atoi(values[1]); - h_type(nlocal) = atoi(values[2]); + h_tag(nlocal) = utils::inumeric(FLERR,values[0],true,lmp); + h_molecule(nlocal) = utils::inumeric(FLERR,values[1],true,lmp); + h_type(nlocal) = utils::inumeric(FLERR,values[2],true,lmp); if (h_type(nlocal) <= 0 || h_type(nlocal) > atom->ntypes) error->one(FLERR,"Invalid atom type in Atoms section of data file"); @@ -1661,7 +1663,7 @@ void AtomVecAngleKokkos::data_atom(double *coord, imageint imagetmp, int AtomVecAngleKokkos::data_atom_hybrid(int nlocal, char **values) { - h_molecule(nlocal) = atoi(values[0]); + h_molecule(nlocal) = utils::inumeric(FLERR,values[0],true,lmp); h_num_bond(nlocal) = 0; h_num_angle(nlocal) = 0; return 1; diff --git a/src/KOKKOS/atom_vec_atomic_kokkos.cpp b/src/KOKKOS/atom_vec_atomic_kokkos.cpp index 95e4ddd72b..6e530bdbe9 100644 --- a/src/KOKKOS/atom_vec_atomic_kokkos.cpp +++ b/src/KOKKOS/atom_vec_atomic_kokkos.cpp @@ -16,11 +16,13 @@ #include "atom_kokkos.h" #include "comm_kokkos.h" #include "domain.h" +#include "force.h" #include "modify.h" #include "fix.h" #include "atom_masks.h" #include "memory_kokkos.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; @@ -823,8 +825,8 @@ void AtomVecAtomicKokkos::data_atom(double *coord, tagint imagetmp, int nlocal = atom->nlocal; if (nlocal == nmax) grow(0); - h_tag[nlocal] = atoi(values[0]); - h_type[nlocal] = atoi(values[1]); + h_tag[nlocal] = utils::inumeric(FLERR,values[0],true,lmp); + h_type[nlocal] = utils::inumeric(FLERR,values[1],true,lmp); if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes) error->one(FLERR,"Invalid atom type in Atoms section of data file"); diff --git a/src/KOKKOS/atom_vec_bond_kokkos.cpp b/src/KOKKOS/atom_vec_bond_kokkos.cpp index 92311d5d09..3195ea0876 100644 --- a/src/KOKKOS/atom_vec_bond_kokkos.cpp +++ b/src/KOKKOS/atom_vec_bond_kokkos.cpp @@ -16,11 +16,13 @@ #include "atom_kokkos.h" #include "comm_kokkos.h" #include "domain.h" +#include "force.h" #include "modify.h" #include "fix.h" #include "atom_masks.h" #include "memory_kokkos.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; @@ -1058,9 +1060,9 @@ void AtomVecBondKokkos::data_atom(double *coord, imageint imagetmp, if (nlocal == nmax) grow(0); atomKK->modified(Host,ALL_MASK); - h_tag(nlocal) = atoi(values[0]); - h_molecule(nlocal) = atoi(values[1]); - h_type(nlocal) = atoi(values[2]); + h_tag(nlocal) = utils::inumeric(FLERR,values[0],true,lmp); + h_molecule(nlocal) = utils::inumeric(FLERR,values[1],true,lmp); + h_type(nlocal) = utils::inumeric(FLERR,values[2],true,lmp); if (h_type(nlocal) <= 0 || h_type(nlocal) > atom->ntypes) error->one(FLERR,"Invalid atom type in Atoms section of data file"); @@ -1086,7 +1088,7 @@ void AtomVecBondKokkos::data_atom(double *coord, imageint imagetmp, int AtomVecBondKokkos::data_atom_hybrid(int nlocal, char **values) { - h_molecule(nlocal) = atoi(values[0]); + h_molecule(nlocal) = utils::inumeric(FLERR,values[0],true,lmp); h_num_bond(nlocal) = 0; return 1; } diff --git a/src/KOKKOS/atom_vec_charge_kokkos.cpp b/src/KOKKOS/atom_vec_charge_kokkos.cpp index 31a690f521..77d0c1dae3 100644 --- a/src/KOKKOS/atom_vec_charge_kokkos.cpp +++ b/src/KOKKOS/atom_vec_charge_kokkos.cpp @@ -16,11 +16,13 @@ #include "atom_kokkos.h" #include "comm_kokkos.h" #include "domain.h" +#include "force.h" #include "modify.h" #include "fix.h" #include "atom_masks.h" #include "memory_kokkos.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; @@ -959,12 +961,12 @@ void AtomVecChargeKokkos::data_atom(double *coord, imageint imagetmp, int nlocal = atom->nlocal; if (nlocal == nmax) grow(0); - h_tag[nlocal] = atoi(values[0]); - h_type[nlocal] = atoi(values[1]); + h_tag[nlocal] = utils::inumeric(FLERR,values[0],true,lmp); + h_type[nlocal] = utils::inumeric(FLERR,values[1],true,lmp); if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes) error->one(FLERR,"Invalid atom type in Atoms section of data file"); - h_q[nlocal] = atof(values[2]); + h_q[nlocal] = utils::numeric(FLERR,values[2],true,lmp); h_x(nlocal,0) = coord[0]; h_x(nlocal,1) = coord[1]; @@ -988,7 +990,7 @@ void AtomVecChargeKokkos::data_atom(double *coord, imageint imagetmp, int AtomVecChargeKokkos::data_atom_hybrid(int nlocal, char **values) { - h_q[nlocal] = atof(values[0]); + h_q[nlocal] = utils::numeric(FLERR,values[0],true,lmp); return 1; } diff --git a/src/KOKKOS/atom_vec_dpd_kokkos.cpp b/src/KOKKOS/atom_vec_dpd_kokkos.cpp index 4034efee9e..317914e4f8 100644 --- a/src/KOKKOS/atom_vec_dpd_kokkos.cpp +++ b/src/KOKKOS/atom_vec_dpd_kokkos.cpp @@ -16,11 +16,13 @@ #include "atom_kokkos.h" #include "comm_kokkos.h" #include "domain.h" +#include "force.h" #include "modify.h" #include "fix.h" #include "atom_masks.h" #include "memory_kokkos.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; @@ -1722,12 +1724,12 @@ void AtomVecDPDKokkos::data_atom(double *coord, tagint imagetmp, int nlocal = atom->nlocal; if (nlocal == nmax) grow(0); - h_tag[nlocal] = ATOTAGINT(values[0]); - h_type[nlocal] = atoi(values[1]); + h_tag[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp); + h_type[nlocal] = utils::inumeric(FLERR,values[1],true,lmp); if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes) error->one(FLERR,"Invalid atom type in Atoms section of data file"); - h_dpdTheta[nlocal] = atof(values[2]); + h_dpdTheta[nlocal] = utils::numeric(FLERR,values[2],true,lmp); if (h_dpdTheta[nlocal] <= 0) error->one(FLERR,"Internal temperature in Atoms section of date file must be > zero"); @@ -1761,7 +1763,7 @@ void AtomVecDPDKokkos::data_atom(double *coord, tagint imagetmp, int AtomVecDPDKokkos::data_atom_hybrid(int nlocal, char **values) { - h_dpdTheta(nlocal) = atof(values[0]); + h_dpdTheta(nlocal) = utils::numeric(FLERR,values[0],true,lmp); atomKK->modified(Host,DPDTHETA_MASK); diff --git a/src/KOKKOS/atom_vec_full_kokkos.cpp b/src/KOKKOS/atom_vec_full_kokkos.cpp index 034da88f73..19443b231f 100644 --- a/src/KOKKOS/atom_vec_full_kokkos.cpp +++ b/src/KOKKOS/atom_vec_full_kokkos.cpp @@ -16,11 +16,13 @@ #include "atom_kokkos.h" #include "comm_kokkos.h" #include "domain.h" +#include "force.h" #include "modify.h" #include "fix.h" #include "atom_masks.h" #include "memory_kokkos.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; @@ -1487,13 +1489,13 @@ void AtomVecFullKokkos::data_atom(double *coord, imageint imagetmp, if (nlocal == nmax) grow(0); atomKK->modified(Host,ALL_MASK); - h_tag(nlocal) = atoi(values[0]); - h_molecule(nlocal) = atoi(values[1]); - h_type(nlocal) = atoi(values[2]); + h_tag(nlocal) = utils::inumeric(FLERR,values[0],true,lmp); + h_molecule(nlocal) = utils::inumeric(FLERR,values[1],true,lmp); + h_type(nlocal) = utils::inumeric(FLERR,values[2],true,lmp); if (h_type(nlocal) <= 0 || h_type(nlocal) > atom->ntypes) error->one(FLERR,"Invalid atom type in Atoms section of data file"); - h_q(nlocal) = atof(values[3]); + h_q(nlocal) = utils::numeric(FLERR,values[3],true,lmp); h_x(nlocal,0) = coord[0]; h_x(nlocal,1) = coord[1]; @@ -1520,8 +1522,8 @@ void AtomVecFullKokkos::data_atom(double *coord, imageint imagetmp, int AtomVecFullKokkos::data_atom_hybrid(int nlocal, char **values) { - h_molecule(nlocal) = atoi(values[0]); - h_q(nlocal) = atof(values[1]); + h_molecule(nlocal) = utils::inumeric(FLERR,values[0],true,lmp); + h_q(nlocal) = utils::numeric(FLERR,values[1],true,lmp); h_num_bond(nlocal) = 0; h_num_angle(nlocal) = 0; h_num_dihedral(nlocal) = 0; diff --git a/src/KOKKOS/atom_vec_hybrid_kokkos.cpp b/src/KOKKOS/atom_vec_hybrid_kokkos.cpp index 03cbe1ee5e..c4dd90ce05 100644 --- a/src/KOKKOS/atom_vec_hybrid_kokkos.cpp +++ b/src/KOKKOS/atom_vec_hybrid_kokkos.cpp @@ -16,11 +16,13 @@ #include "atom_vec_hybrid_kokkos.h" #include "atom_kokkos.h" #include "domain.h" +#include "force.h" #include "modify.h" #include "fix.h" #include "memory_kokkos.h" #include "error.h" #include "atom_masks.h" +#include "utils.h" using namespace LAMMPS_NS; @@ -974,8 +976,8 @@ void AtomVecHybridKokkos::data_atom(double *coord, imageint imagetmp, char **val int nlocal = atom->nlocal; if (nlocal == nmax) grow(0); - h_tag[nlocal] = ATOTAGINT(values[0]); - h_type[nlocal] = atoi(values[1]); + h_tag[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp); + h_type[nlocal] = utils::inumeric(FLERR,values[1],true,lmp); if (h_type[nlocal] <= 0 || h_type[nlocal] > atom->ntypes) error->one(FLERR,"Invalid atom h_type in Atoms section of data file"); @@ -1019,9 +1021,9 @@ void AtomVecHybridKokkos::data_vel(int m, char **values) { atomKK->sync(Host,V_MASK); - h_v(m,0) = atof(values[0]); - h_v(m,1) = atof(values[1]); - h_v(m,2) = atof(values[2]); + h_v(m,0) = utils::numeric(FLERR,values[0],true,lmp); + h_v(m,1) = utils::numeric(FLERR,values[1],true,lmp); + h_v(m,2) = utils::numeric(FLERR,values[2],true,lmp); atomKK->modified(Host,V_MASK); diff --git a/src/KOKKOS/atom_vec_molecular_kokkos.cpp b/src/KOKKOS/atom_vec_molecular_kokkos.cpp index 9ac8ecd264..9871b1247a 100644 --- a/src/KOKKOS/atom_vec_molecular_kokkos.cpp +++ b/src/KOKKOS/atom_vec_molecular_kokkos.cpp @@ -18,9 +18,11 @@ #include "domain.h" #include "modify.h" #include "fix.h" +#include "force.h" #include "atom_masks.h" #include "memory_kokkos.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; @@ -1891,9 +1893,9 @@ void AtomVecMolecularKokkos::data_atom(double *coord, imageint imagetmp, if (nlocal == nmax) grow(0); atomKK->modified(Host,ALL_MASK); - h_tag(nlocal) = atoi(values[0]); - h_molecule(nlocal) = atoi(values[1]); - h_type(nlocal) = atoi(values[2]); + h_tag(nlocal) = utils::inumeric(FLERR,values[0],true,lmp); + h_molecule(nlocal) = utils::inumeric(FLERR,values[1],true,lmp); + h_type(nlocal) = utils::inumeric(FLERR,values[2],true,lmp); if (h_type(nlocal) <= 0 || h_type(nlocal) > atom->ntypes) error->one(FLERR,"Invalid atom type in Atoms section of data file"); @@ -1922,7 +1924,7 @@ void AtomVecMolecularKokkos::data_atom(double *coord, imageint imagetmp, int AtomVecMolecularKokkos::data_atom_hybrid(int nlocal, char **values) { - h_molecule(nlocal) = atoi(values[0]); + h_molecule(nlocal) = utils::inumeric(FLERR,values[0],true,lmp); h_num_bond(nlocal) = 0; h_num_angle(nlocal) = 0; h_num_dihedral(nlocal) = 0; diff --git a/src/KOKKOS/atom_vec_sphere_kokkos.cpp b/src/KOKKOS/atom_vec_sphere_kokkos.cpp index 9e8388488f..3b64ceeb42 100644 --- a/src/KOKKOS/atom_vec_sphere_kokkos.cpp +++ b/src/KOKKOS/atom_vec_sphere_kokkos.cpp @@ -27,6 +27,7 @@ #include "memory.h" #include "error.h" #include "memory_kokkos.h" +#include "utils.h" using namespace LAMMPS_NS; @@ -2548,16 +2549,16 @@ void AtomVecSphereKokkos::data_atom(double *coord, imageint imagetmp, char **val int nlocal = atom->nlocal; if (nlocal == nmax) grow(0); - tag[nlocal] = ATOTAGINT(values[0]); - type[nlocal] = atoi(values[1]); + tag[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp); + type[nlocal] = utils::inumeric(FLERR,values[1],true,lmp); if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes) error->one(FLERR,"Invalid atom type in Atoms section of data file"); - radius[nlocal] = 0.5 * atof(values[2]); + radius[nlocal] = 0.5 * utils::numeric(FLERR,values[2],true,lmp); if (radius[nlocal] < 0.0) error->one(FLERR,"Invalid radius in Atoms section of data file"); - double density = atof(values[3]); + double density = utils::numeric(FLERR,values[3],true,lmp); if (density <= 0.0) error->one(FLERR,"Invalid density in Atoms section of data file"); @@ -2592,11 +2593,11 @@ void AtomVecSphereKokkos::data_atom(double *coord, imageint imagetmp, char **val int AtomVecSphereKokkos::data_atom_hybrid(int nlocal, char **values) { - radius[nlocal] = 0.5 * atof(values[0]); + radius[nlocal] = 0.5 * utils::numeric(FLERR,values[0],true,lmp); if (radius[nlocal] < 0.0) error->one(FLERR,"Invalid radius in Atoms section of data file"); - double density = atof(values[1]); + double density = utils::numeric(FLERR,values[1],true,lmp); if (density <= 0.0) error->one(FLERR,"Invalid density in Atoms section of data file"); @@ -2618,12 +2619,12 @@ int AtomVecSphereKokkos::data_atom_hybrid(int nlocal, char **values) void AtomVecSphereKokkos::data_vel(int m, char **values) { atomKK->sync(Host,V_MASK|OMEGA_MASK); - h_v(m,0) = atof(values[0]); - h_v(m,1) = atof(values[1]); - h_v(m,2) = atof(values[2]); - h_omega(m,0) = atof(values[3]); - h_omega(m,1) = atof(values[4]); - h_omega(m,2) = atof(values[5]); + h_v(m,0) = utils::numeric(FLERR,values[0],true,lmp); + h_v(m,1) = utils::numeric(FLERR,values[1],true,lmp); + h_v(m,2) = utils::numeric(FLERR,values[2],true,lmp); + h_omega(m,0) = utils::numeric(FLERR,values[3],true,lmp); + h_omega(m,1) = utils::numeric(FLERR,values[4],true,lmp); + h_omega(m,2) = utils::numeric(FLERR,values[5],true,lmp); atomKK->modified(Host,V_MASK|OMEGA_MASK); } @@ -2634,9 +2635,9 @@ void AtomVecSphereKokkos::data_vel(int m, char **values) int AtomVecSphereKokkos::data_vel_hybrid(int m, char **values) { atomKK->sync(Host,OMEGA_MASK); - omega[m][0] = atof(values[0]); - omega[m][1] = atof(values[1]); - omega[m][2] = atof(values[2]); + omega[m][0] = utils::numeric(FLERR,values[0],true,lmp); + omega[m][1] = utils::numeric(FLERR,values[1],true,lmp); + omega[m][2] = utils::numeric(FLERR,values[2],true,lmp); atomKK->modified(Host,OMEGA_MASK); return 3; } diff --git a/src/KOKKOS/fix_setforce_kokkos.cpp b/src/KOKKOS/fix_setforce_kokkos.cpp index 5d15b88d76..634bc05ac3 100644 --- a/src/KOKKOS/fix_setforce_kokkos.cpp +++ b/src/KOKKOS/fix_setforce_kokkos.cpp @@ -47,6 +47,7 @@ FixSetForceKokkos::FixSetForceKokkos(LAMMPS *lmp, int narg, char **a memory->destroy(sforce); memoryKK->create_kokkos(k_sforce,sforce,maxatom,3,"setforce:sforce"); + d_sforce = k_sforce.view(); } /* ---------------------------------------------------------------------- */ @@ -103,6 +104,7 @@ void FixSetForceKokkos::post_force(int vflag) maxatom = atom->nmax; memoryKK->destroy_kokkos(k_sforce,sforce); memoryKK->create_kokkos(k_sforce,sforce,maxatom,3,"setforce:sforce"); + d_sforce = k_sforce.view(); } foriginal[0] = foriginal[1] = foriginal[2] = 0.0; diff --git a/src/KOKKOS/nbin_kokkos.cpp b/src/KOKKOS/nbin_kokkos.cpp index 090519a5a8..5fc3a89732 100644 --- a/src/KOKKOS/nbin_kokkos.cpp +++ b/src/KOKKOS/nbin_kokkos.cpp @@ -40,6 +40,7 @@ NBinKokkos::NBinKokkos(LAMMPS *lmp) : NBinStandard(lmp) { #endif h_resize() = 1; + kokkos = 1; } /* ---------------------------------------------------------------------- diff --git a/src/KOKKOS/neigh_list_kokkos.cpp b/src/KOKKOS/neigh_list_kokkos.cpp index 1c78fe3a68..2b9c5ef645 100644 --- a/src/KOKKOS/neigh_list_kokkos.cpp +++ b/src/KOKKOS/neigh_list_kokkos.cpp @@ -35,8 +35,9 @@ template void NeighListKokkos::grow(int nmax) { // skip if this list is already long enough to store nmax atoms + // and maxneighs neighbors - if (nmax <= maxatoms) return; + if (nmax <= maxatoms && d_neighbors.extent(1) >= maxneighs) return; maxatoms = nmax; k_ilist = diff --git a/src/KOKKOS/neighbor_kokkos.cpp b/src/KOKKOS/neighbor_kokkos.cpp index e912956a3f..a594c8f7a0 100644 --- a/src/KOKKOS/neighbor_kokkos.cpp +++ b/src/KOKKOS/neighbor_kokkos.cpp @@ -301,6 +301,7 @@ void NeighborKokkos::build_kokkos(int topoflag) if (style != Neighbor::NSQ) { for (int i = 0; i < nbin; i++) { + if (!neigh_bin[i]->kokkos) atomKK->sync(Host,ALL_MASK); neigh_bin[i]->bin_atoms_setup(nall); neigh_bin[i]->bin_atoms(); } diff --git a/src/KOKKOS/pair_snap_kokkos.h b/src/KOKKOS/pair_snap_kokkos.h index 8be0bf9afb..2193e9ff24 100644 --- a/src/KOKKOS/pair_snap_kokkos.h +++ b/src/KOKKOS/pair_snap_kokkos.h @@ -31,10 +31,17 @@ PairStyle(snap/kk/host,PairSNAPKokkos) namespace LAMMPS_NS { template -struct TagPairSNAPCompute{}; +struct TagPairSNAPComputeForce{}; struct TagPairSNAPBeta{}; -struct TagPairSNAPBispectrum{}; +struct TagPairSNAPComputeNeigh{}; +struct TagPairSNAPPreUi{}; +struct TagPairSNAPComputeUi{}; +struct TagPairSNAPComputeZi{}; +struct TagPairSNAPComputeBi{}; +struct TagPairSNAPComputeYi{}; +struct TagPairSNAPComputeDuidrj{}; +struct TagPairSNAPComputeDeidrj{}; template class PairSNAPKokkos : public PairSNAP { @@ -56,18 +63,39 @@ public: template KOKKOS_INLINE_FUNCTION - void operator() (TagPairSNAPCompute,const typename Kokkos::TeamPolicy >::member_type& team) const; + void operator() (TagPairSNAPComputeForce,const typename Kokkos::TeamPolicy >::member_type& team) const; template KOKKOS_INLINE_FUNCTION - void operator() (TagPairSNAPCompute,const typename Kokkos::TeamPolicy >::member_type& team, EV_FLOAT&) const; + void operator() (TagPairSNAPComputeForce,const typename Kokkos::TeamPolicy >::member_type& team, EV_FLOAT&) const; + + KOKKOS_INLINE_FUNCTION + void operator() (TagPairSNAPComputeNeigh,const typename Kokkos::TeamPolicy::member_type& team) const; + + KOKKOS_INLINE_FUNCTION + void operator() (TagPairSNAPPreUi,const typename Kokkos::TeamPolicy::member_type& team) const; + + KOKKOS_INLINE_FUNCTION + void operator() (TagPairSNAPComputeUi,const typename Kokkos::TeamPolicy::member_type& team) const; + + KOKKOS_INLINE_FUNCTION + void operator() (TagPairSNAPComputeZi,const typename Kokkos::TeamPolicy::member_type& team) const; + + KOKKOS_INLINE_FUNCTION + void operator() (TagPairSNAPComputeBi,const typename Kokkos::TeamPolicy::member_type& team) const; + + KOKKOS_INLINE_FUNCTION + void operator() (TagPairSNAPComputeYi,const typename Kokkos::TeamPolicy::member_type& team) const; + + KOKKOS_INLINE_FUNCTION + void operator() (TagPairSNAPComputeDuidrj,const typename Kokkos::TeamPolicy::member_type& team) const; + + KOKKOS_INLINE_FUNCTION + void operator() (TagPairSNAPComputeDeidrj,const typename Kokkos::TeamPolicy::member_type& team) const; KOKKOS_INLINE_FUNCTION void operator() (TagPairSNAPBeta,const typename Kokkos::TeamPolicy::member_type& team) const; - KOKKOS_INLINE_FUNCTION - void operator() (TagPairSNAPBispectrum,const typename Kokkos::TeamPolicy::member_type& team) const; - template KOKKOS_INLINE_FUNCTION void v_tally_xyz(EV_FLOAT &ev, const int &i, const int &j, @@ -90,15 +118,10 @@ protected: t_dbvec dbvec; SNAKokkos snaKK; - // How much parallelism to use within an interaction - int vector_length,team_size; - int team_scratch_size; - int thread_scratch_size; + int inum,max_neighs,chunk_offset; int eflag,vflag; - void compute_beta(); - void compute_bispectrum(); void allocate(); //void read_files(char *, char *); /*template @@ -131,6 +154,7 @@ inline double dist2(double* x,double* y); Kokkos::View d_wjelem; // elements weights Kokkos::View d_coeffelem; // element bispectrum coefficients Kokkos::View d_map; // mapping from atom types to elements + Kokkos::View d_ninside; // ninside for all atoms in list Kokkos::View d_beta; // betas for all atoms in list Kokkos::View d_bispectrum; // bispectrum components for all atoms in list diff --git a/src/KOKKOS/pair_snap_kokkos_impl.h b/src/KOKKOS/pair_snap_kokkos_impl.h index 8d72d1fac4..95afcc5ec7 100644 --- a/src/KOKKOS/pair_snap_kokkos_impl.h +++ b/src/KOKKOS/pair_snap_kokkos_impl.h @@ -57,7 +57,6 @@ PairSNAPKokkos::PairSNAPKokkos(LAMMPS *lmp) : PairSNAP(lmp) datamask_read = EMPTY_MASK; datamask_modify = EMPTY_MASK; - vector_length = 8; k_cutsq = tdual_fparams("PairSNAPKokkos::cutsq",atom->ntypes+1,atom->ntypes+1); auto d_cutsq = k_cutsq.template view(); rnd_cutsq = d_cutsq; @@ -164,7 +163,7 @@ void PairSNAPKokkos::compute(int eflag_in, int vflag_in) d_numneigh = k_list->d_numneigh; d_neighbors = k_list->d_neighbors; d_ilist = k_list->d_ilist; - int inum = list->inum; + inum = list->inum; need_dup = lmp->kokkos->need_dup(); if (need_dup) { @@ -181,70 +180,112 @@ void PairSNAPKokkos::compute(int eflag_in, int vflag_in) const int num_neighs = neighs_i.get_num_neighs(); if (max_neighs(k_list), Kokkos::Experimental::Max(max_neighs)); - snaKK.nmax = max_neighs; - - team_scratch_size = snaKK.size_team_scratch_arrays(); - thread_scratch_size = snaKK.size_thread_scratch_arrays(); - - //printf("Sizes: %i %i\n",team_scratch_size/1024,thread_scratch_size/1024); + int vector_length = 1; + int ui_vector_length = 1; + int team_size = 1; + int yi_team_size = 1; int team_size_max = Kokkos::TeamPolicy::team_size_max(*this); - vector_length = 8; #ifdef KOKKOS_ENABLE_CUDA team_size = 32;//max_neighs; if (team_size*vector_length > team_size_max) team_size = team_size_max/vector_length; -#else - team_size = 1; + + yi_team_size = 256; + if (yi_team_size*vector_length > team_size_max) + yi_team_size = team_size_max/vector_length; + + ui_vector_length = 8; + if (team_size*ui_vector_length > team_size_max) + team_size = team_size_max/ui_vector_length; #endif - if (beta_max < list->inum) { - d_beta = Kokkos::View("PairSNAPKokkos:beta", - list->inum,ncoeff); - d_bispectrum = Kokkos::View("PairSNAPKokkos:bispectrum", - list->inum,ncoeff); - beta_max = list->inum; + if (beta_max < inum) { + beta_max = inum; + d_beta = Kokkos::View("PairSNAPKokkos:beta",inum,ncoeff); + d_ninside = Kokkos::View("PairSNAPKokkos:ninside",inum); } - // compute dE_i/dB_i = beta_i for all i in list + int chunk_size = MIN(2000,inum); + chunk_offset = 0; - if (quadraticflag || eflag) - compute_bispectrum(); - compute_beta(); + snaKK.grow_rij(chunk_size,max_neighs); EV_FLOAT ev; - if (eflag) { - if (neighflag == HALF) { - typename Kokkos::TeamPolicy > policy(inum,team_size,vector_length); - Kokkos::parallel_reduce(policy - .set_scratch_size(1,Kokkos::PerThread(thread_scratch_size)) - .set_scratch_size(1,Kokkos::PerTeam(team_scratch_size)) - ,*this,ev); - } else if (neighflag == HALFTHREAD) { - typename Kokkos::TeamPolicy > policy(inum,team_size,vector_length); - Kokkos::parallel_reduce(policy - .set_scratch_size(1,Kokkos::PerThread(thread_scratch_size)) - .set_scratch_size(1,Kokkos::PerTeam(team_scratch_size)) - ,*this,ev); + while (chunk_offset < inum) { // chunk up loop to prevent running out of memory + + EV_FLOAT ev_tmp; + + if (chunk_size > inum - chunk_offset) + chunk_size = inum - chunk_offset; + + //ComputeNeigh + typename Kokkos::TeamPolicy policy_neigh(chunk_size,team_size,vector_length); + Kokkos::parallel_for("ComputeNeigh",policy_neigh,*this); + + //PreUi + typename Kokkos::TeamPolicy policy_preui(chunk_size,team_size,vector_length); + Kokkos::parallel_for("PreUi",policy_preui,*this); + + //ComputeUi + typename Kokkos::TeamPolicy policy_ui(((inum+team_size-1)/team_size)*max_neighs,team_size,ui_vector_length); + Kokkos::parallel_for("ComputeUi",policy_ui,*this); + + //Compute bispectrum + if (quadraticflag || eflag) { + //ComputeZi + typename Kokkos::TeamPolicy policy_zi(chunk_size,team_size,vector_length); + Kokkos::parallel_for("ComputeZi",policy_zi,*this); + + //ComputeBi + typename Kokkos::TeamPolicy policy_bi(chunk_size,team_size,vector_length); + Kokkos::parallel_for("ComputeBi",policy_bi,*this); } - } else { - if (neighflag == HALF) { - typename Kokkos::TeamPolicy > policy(inum,team_size,vector_length); - Kokkos::parallel_for(policy - .set_scratch_size(1,Kokkos::PerThread(thread_scratch_size)) - .set_scratch_size(1,Kokkos::PerTeam(team_scratch_size)) - ,*this); - } else if (neighflag == HALFTHREAD) { - typename Kokkos::TeamPolicy > policy(inum,team_size,vector_length); - Kokkos::parallel_for(policy - .set_scratch_size(1,Kokkos::PerThread(thread_scratch_size)) - .set_scratch_size(1,Kokkos::PerTeam(team_scratch_size)) - ,*this); + + //Compute beta = dE_i/dB_i for all i in list + typename Kokkos::TeamPolicy policy_beta(chunk_size,team_size,vector_length); + Kokkos::parallel_for("ComputeBeta",policy_beta,*this); + + //ComputeYi + typename Kokkos::TeamPolicy policy_yi(chunk_size,yi_team_size,vector_length); + Kokkos::parallel_for("ComputeYi",policy_yi,*this); + + //ComputeDuidrj + typename Kokkos::TeamPolicy policy_duidrj(((inum+team_size-1)/team_size)*max_neighs,team_size,vector_length); + Kokkos::parallel_for("ComputeDuidrj",policy_duidrj,*this); + + //ComputeDeidrj + typename Kokkos::TeamPolicy policy_deidrj(((inum+team_size-1)/team_size)*max_neighs,team_size,vector_length); + Kokkos::parallel_for("ComputeDeidrj",policy_deidrj,*this); + + //ComputeForce + if (eflag) { + if (neighflag == HALF) { + typename Kokkos::TeamPolicy > policy_force(chunk_size,team_size,vector_length); + Kokkos::parallel_reduce(policy_force + ,*this,ev_tmp); + } else if (neighflag == HALFTHREAD) { + typename Kokkos::TeamPolicy > policy_force(chunk_size,team_size,vector_length); + Kokkos::parallel_reduce(policy_force + ,*this,ev_tmp); + } + } else { + if (neighflag == HALF) { + typename Kokkos::TeamPolicy > policy_force(chunk_size,team_size,vector_length); + Kokkos::parallel_for(policy_force + ,*this); + } else if (neighflag == HALFTHREAD) { + typename Kokkos::TeamPolicy > policy_force(chunk_size,team_size,vector_length); + Kokkos::parallel_for(policy_force + ,*this); + } } - } + ev += ev_tmp; + chunk_offset += chunk_size; + } // end while if (need_dup) Kokkos::Experimental::contribute(f, dup_f); @@ -284,32 +325,19 @@ void PairSNAPKokkos::compute(int eflag_in, int vflag_in) } } -/* ---------------------------------------------------------------------- - compute beta -------------------------------------------------------------------------- */ - -template -void PairSNAPKokkos::compute_beta() -{ - // TODO: use RangePolicy instead, or thread over ncoeff? - int inum = list->inum; - typename Kokkos::TeamPolicy policy(inum,team_size,vector_length); - Kokkos::parallel_for(policy - .set_scratch_size(1,Kokkos::PerThread(thread_scratch_size)) - .set_scratch_size(1,Kokkos::PerTeam(team_scratch_size)) - ,*this); -} - /* ---------------------------------------------------------------------- */ template KOKKOS_INLINE_FUNCTION void PairSNAPKokkos::operator() (TagPairSNAPBeta,const typename Kokkos::TeamPolicy::member_type& team) const { - const int ii = team.league_rank(); - const int i = d_ilist[ii]; + // TODO: use RangePolicy instead, or thread over ncoeff? + int ii = team.league_rank(); + const int i = d_ilist[ii + chunk_offset]; const int itype = type[i]; const int ielem = d_map[itype]; + SNAKokkos my_sna = snaKK; + Kokkos::View> d_coeffi(d_coeffelem,ielem,Kokkos::ALL); @@ -319,11 +347,11 @@ void PairSNAPKokkos::operator() (TagPairSNAPBeta,const typename Kokk if (quadraticflag) { int k = ncoeff+1; for (int icoeff = 0; icoeff < ncoeff; icoeff++) { - double bveci = d_bispectrum(ii,icoeff); + double bveci = my_sna.blist(ii,icoeff); d_beta(ii,icoeff) += d_coeffi[k]*bveci; k++; for (int jcoeff = icoeff+1; jcoeff < ncoeff; jcoeff++) { - double bvecj = d_bispectrum(ii,jcoeff); + double bvecj = my_sna.blist(ii,jcoeff); d_beta(ii,icoeff) += d_coeffi[k]*bvecj; d_beta(ii,jcoeff) += d_coeffi[k]*bveci; k++; @@ -332,105 +360,6 @@ void PairSNAPKokkos::operator() (TagPairSNAPBeta,const typename Kokk } } -/* ---------------------------------------------------------------------- - compute bispectrum -------------------------------------------------------------------------- */ - -template -void PairSNAPKokkos::compute_bispectrum() -{ - int inum = list->inum; - typename Kokkos::TeamPolicy policy(inum,team_size,vector_length); - Kokkos::parallel_for(policy - .set_scratch_size(1,Kokkos::PerThread(thread_scratch_size)) - .set_scratch_size(1,Kokkos::PerTeam(team_scratch_size)) - ,*this); -} - -/* ---------------------------------------------------------------------- */ - -template -KOKKOS_INLINE_FUNCTION -void PairSNAPKokkos::operator() (TagPairSNAPBispectrum,const typename Kokkos::TeamPolicy::member_type& team) const { - - const int ii = team.league_rank(); - const int i = d_ilist[ii]; - SNAKokkos my_sna(snaKK,team); - const double xtmp = x(i,0); - const double ytmp = x(i,1); - const double ztmp = x(i,2); - const int itype = type[i]; - const int ielem = d_map[itype]; - const double radi = d_radelem[ielem]; - - const int num_neighs = d_numneigh[i]; - - // rij[][3] = displacements between atom I and those neighbors - // inside = indices of neighbors of I within cutoff - // wj = weights for neighbors of I within cutoff - // rcutij = cutoffs for neighbors of I within cutoff - // note Rij sign convention => dU/dRij = dU/dRj = -dU/dRi - - int ninside = 0; - Kokkos::parallel_reduce(Kokkos::TeamThreadRange(team,num_neighs), - [&] (const int jj, int& count) { - Kokkos::single(Kokkos::PerThread(team), [&] (){ - T_INT j = d_neighbors(i,jj); - const F_FLOAT dx = x(j,0) - xtmp; - const F_FLOAT dy = x(j,1) - ytmp; - const F_FLOAT dz = x(j,2) - ztmp; - - const int jtype = type(j); - const F_FLOAT rsq = dx*dx + dy*dy + dz*dz; - const int elem_j = d_map[jtype]; - - if ( rsq < rnd_cutsq(itype,jtype) ) - count++; - }); - },ninside); - - if (team.team_rank() == 0) - Kokkos::parallel_scan(Kokkos::ThreadVectorRange(team,num_neighs), - [&] (const int jj, int& offset, bool final) { - //for (int jj = 0; jj < num_neighs; jj++) { - T_INT j = d_neighbors(i,jj); - const F_FLOAT dx = x(j,0) - xtmp; - const F_FLOAT dy = x(j,1) - ytmp; - const F_FLOAT dz = x(j,2) - ztmp; - - const int jtype = type(j); - const F_FLOAT rsq = dx*dx + dy*dy + dz*dz; - const int elem_j = d_map[jtype]; - - if ( rsq < rnd_cutsq(itype,jtype) ) { - if (final) { - my_sna.rij(offset,0) = dx; - my_sna.rij(offset,1) = dy; - my_sna.rij(offset,2) = dz; - my_sna.inside[offset] = j; - my_sna.wj[offset] = d_wjelem[elem_j]; - my_sna.rcutij[offset] = (radi + d_radelem[elem_j])*rcutfac; - } - offset++; - } - }); - team.team_barrier(); - - // compute Ui, Zi, and Bi for atom I - - my_sna.compute_ui(team,ninside); - team.team_barrier(); - - my_sna.compute_zi(team); - team.team_barrier(); - - my_sna.compute_bi(team); - team.team_barrier(); - - for (int icoeff = 0; icoeff < ncoeff; icoeff++) - d_bispectrum(ii,icoeff) = my_sna.blist[icoeff]; -} - /* ---------------------------------------------------------------------- allocate all arrays ------------------------------------------------------------------------- */ @@ -496,30 +425,21 @@ void PairSNAPKokkos::coeff(int narg, char **arg) Kokkos::deep_copy(d_coeffelem,h_coeffelem); Kokkos::deep_copy(d_map,h_map); - // allocate memory for per OpenMP thread data which - // is wrapped into the sna class - snaKK = SNAKokkos(rfac0,twojmax, rmin0,switchflag,bzeroflag); - snaKK.grow_rij(0); + snaKK.grow_rij(0,0); snaKK.init(); } /* ---------------------------------------------------------------------- */ template -template KOKKOS_INLINE_FUNCTION -void PairSNAPKokkos::operator() (TagPairSNAPCompute,const typename Kokkos::TeamPolicy >::member_type& team, EV_FLOAT& ev) const { +void PairSNAPKokkos::operator() (TagPairSNAPComputeNeigh,const typename Kokkos::TeamPolicy::member_type& team) const { - // The f array is duplicated for OpenMP, atomic for CUDA, and neither for Serial - - auto v_f = ScatterViewHelper::value,decltype(dup_f),decltype(ndup_f)>::get(dup_f,ndup_f); - auto a_f = v_f.template access::value>(); - - const int ii = team.league_rank(); - const int i = d_ilist[ii]; - SNAKokkos my_sna(snaKK,team); + int ii = team.league_rank(); + const int i = d_ilist[ii + chunk_offset]; + SNAKokkos my_sna = snaKK; const double xtmp = x(i,0); const double ytmp = x(i,1); const double ztmp = x(i,2); @@ -553,6 +473,8 @@ void PairSNAPKokkos::operator() (TagPairSNAPCompute::operator() (TagPairSNAPCompute +KOKKOS_INLINE_FUNCTION +void PairSNAPKokkos::operator() (TagPairSNAPPreUi,const typename Kokkos::TeamPolicy::member_type& team) const { + int ii = team.league_rank(); + SNAKokkos my_sna = snaKK; + my_sna.pre_ui(team,ii); +} - my_sna.compute_ui(team,ninside); - team.team_barrier(); +template +KOKKOS_INLINE_FUNCTION +void PairSNAPKokkos::operator() (TagPairSNAPComputeUi,const typename Kokkos::TeamPolicy::member_type& team) const { + SNAKokkos my_sna = snaKK; - // for neighbors of I within cutoff: - // compute Fij = dEi/dRj = -dEi/dRi - // add to Fi, subtract from Fj + // Extract the atom number + int ii = team.team_rank() + team.team_size() * (team.league_rank() % ((inum+team.team_size()-1)/team.team_size())); + if (ii >= inum) return; - my_sna.compute_yi(team,d_beta,ii); - team.team_barrier(); + // Extract the neighbor number + const int jj = team.league_rank() / ((inum+team.team_size()-1)/team.team_size()); + const int ninside = d_ninside(ii); + if (jj >= ninside) return; - Kokkos::View> - d_coeffi(d_coeffelem,ielem,Kokkos::ALL); + my_sna.compute_ui(team,ii,jj); +} + +template +KOKKOS_INLINE_FUNCTION +void PairSNAPKokkos::operator() (TagPairSNAPComputeYi,const typename Kokkos::TeamPolicy::member_type& team) const { + int ii = team.league_rank(); + SNAKokkos my_sna = snaKK; + my_sna.compute_yi(team,ii,d_beta); +} + +template +KOKKOS_INLINE_FUNCTION +void PairSNAPKokkos::operator() (TagPairSNAPComputeZi,const typename Kokkos::TeamPolicy::member_type& team) const { + int ii = team.league_rank(); + SNAKokkos my_sna = snaKK; + my_sna.compute_zi(team,ii); +} + +template +KOKKOS_INLINE_FUNCTION +void PairSNAPKokkos::operator() (TagPairSNAPComputeBi,const typename Kokkos::TeamPolicy::member_type& team) const { + int ii = team.league_rank(); + SNAKokkos my_sna = snaKK; + my_sna.compute_bi(team,ii); +} + +template +KOKKOS_INLINE_FUNCTION +void PairSNAPKokkos::operator() (TagPairSNAPComputeDuidrj,const typename Kokkos::TeamPolicy::member_type& team) const { + SNAKokkos my_sna = snaKK; + + // Extract the atom number + int ii = team.team_rank() + team.team_size() * (team.league_rank() % ((inum+team.team_size()-1)/team.team_size())); + if (ii >= inum) return; + + // Extract the neighbor number + const int jj = team.league_rank() / ((inum+team.team_size()-1)/team.team_size()); + const int ninside = d_ninside(ii); + if (jj >= ninside) return; + + my_sna.compute_duidrj(team,ii,jj); +} + +template +KOKKOS_INLINE_FUNCTION +void PairSNAPKokkos::operator() (TagPairSNAPComputeDeidrj,const typename Kokkos::TeamPolicy::member_type& team) const { + SNAKokkos my_sna = snaKK; + + // Extract the atom number + int ii = team.team_rank() + team.team_size() * (team.league_rank() % ((inum+team.team_size()-1)/team.team_size())); + if (ii >= inum) return; + + // Extract the neighbor number + const int jj = team.league_rank() / ((inum+team.team_size()-1)/team.team_size()); + const int ninside = d_ninside(ii); + if (jj >= ninside) return; + + my_sna.compute_deidrj(team,ii,jj); +} + +template +template +KOKKOS_INLINE_FUNCTION +void PairSNAPKokkos::operator() (TagPairSNAPComputeForce,const typename Kokkos::TeamPolicy >::member_type& team, EV_FLOAT& ev) const { + + // The f array is duplicated for OpenMP, atomic for CUDA, and neither for Serial + + auto v_f = ScatterViewHelper::value,decltype(dup_f),decltype(ndup_f)>::get(dup_f,ndup_f); + auto a_f = v_f.template access::value>(); + + int ii = team.league_rank(); + const int i = d_ilist[ii + chunk_offset]; + SNAKokkos my_sna = snaKK; + const int ninside = d_ninside(ii); Kokkos::parallel_for (Kokkos::TeamThreadRange(team,ninside), [&] (const int jj) { - //for (int jj = 0; jj < ninside; jj++) { - int j = my_sna.inside[jj]; - - my_sna.compute_duidrj(team,&my_sna.rij(jj,0), - my_sna.wj[jj],my_sna.rcutij[jj],jj); + int j = my_sna.inside(ii,jj); F_FLOAT fij[3]; - my_sna.compute_deidrj(team,fij); + fij[0] = my_sna.dedr(ii,jj,0); + fij[1] = my_sna.dedr(ii,jj,1); + fij[2] = my_sna.dedr(ii,jj,2); Kokkos::single(Kokkos::PerThread(team), [&] (){ a_f(i,0) += fij[0]; @@ -620,8 +623,8 @@ void PairSNAPKokkos::operator() (TagPairSNAPCompute(ev,i,j, fij[0],fij[1],fij[2], - -my_sna.rij(jj,0),-my_sna.rij(jj,1), - -my_sna.rij(jj,2)); + -my_sna.rij(ii,jj,0),-my_sna.rij(ii,jj,1), + -my_sna.rij(ii,jj,2)); } } @@ -633,6 +636,11 @@ void PairSNAPKokkos::operator() (TagPairSNAPCompute> + d_coeffi(d_coeffelem,ielem,Kokkos::ALL); + Kokkos::single(Kokkos::PerTeam(team), [&] () { // evdwl = energy of atom I, sum over coeffs_k * Bi_k @@ -640,21 +648,21 @@ void PairSNAPKokkos::operator() (TagPairSNAPCompute::operator() (TagPairSNAPCompute template KOKKOS_INLINE_FUNCTION -void PairSNAPKokkos::operator() (TagPairSNAPCompute,const typename Kokkos::TeamPolicy >::member_type& team) const { +void PairSNAPKokkos::operator() (TagPairSNAPComputeForce,const typename Kokkos::TeamPolicy >::member_type& team) const { EV_FLOAT ev; - this->template operator()(TagPairSNAPCompute(), team, ev); + this->template operator()(TagPairSNAPComputeForce(), team, ev); } /* ---------------------------------------------------------------------- */ @@ -738,4 +746,5 @@ double PairSNAPKokkos::memory_usage() bytes += snaKK.memory_usage(); return bytes; } + } diff --git a/src/KOKKOS/pppm_kokkos.cpp b/src/KOKKOS/pppm_kokkos.cpp index 7c01adc510..c9c0d6d1d4 100644 --- a/src/KOKKOS/pppm_kokkos.cpp +++ b/src/KOKKOS/pppm_kokkos.cpp @@ -306,12 +306,6 @@ void PPPMKokkos::init() if (me == 0) { -#ifdef FFT_SINGLE - const char fft_prec[] = "single"; -#else - const char fft_prec[] = "double"; -#endif - if (screen) { fprintf(screen," G vector (1/distance) = %g\n",g_ewald); fprintf(screen," grid = %d %d %d\n",nx_pppm,ny_pppm,nz_pppm); @@ -320,7 +314,7 @@ void PPPMKokkos::init() estimated_accuracy); fprintf(screen," estimated relative force accuracy = %g\n", estimated_accuracy/two_charge_force); - fprintf(screen," using %s precision FFTs\n",fft_prec); + fprintf(screen," using " LMP_FFT_PREC " precision " LMP_FFT_LIB "\n"); fprintf(screen," 3d grid and FFT values/proc = %d %d\n", ngrid_max,nfft_both_max); } @@ -332,7 +326,7 @@ void PPPMKokkos::init() estimated_accuracy); fprintf(logfile," estimated relative force accuracy = %g\n", estimated_accuracy/two_charge_force); - fprintf(logfile," using %s precision FFTs\n",fft_prec); + fprintf(logfile," using " LMP_FFT_PREC " precision " LMP_FFT_LIB "\n"); fprintf(logfile," 3d grid and FFT values/proc = %d %d\n", ngrid_max,nfft_both_max); } diff --git a/src/KOKKOS/sna_kokkos.h b/src/KOKKOS/sna_kokkos.h index a53a614229..2dbfdcb47c 100644 --- a/src/KOKKOS/sna_kokkos.h +++ b/src/KOKKOS/sna_kokkos.h @@ -25,6 +25,9 @@ namespace LAMMPS_NS { +typedef double SNAreal; +typedef struct { SNAreal re, im; } SNAcomplex; + struct SNAKK_ZINDICES { int j1, j2, j, ma1min, ma2max, mb1min, mb2max, na, nb, jju; }; @@ -39,12 +42,22 @@ class SNAKokkos { public: typedef Kokkos::View t_sna_1i; typedef Kokkos::View t_sna_1d; - typedef Kokkos::View > t_sna_1d_atomic; - typedef Kokkos::View t_sna_2d; - typedef Kokkos::View t_sna_3d; - typedef Kokkos::View t_sna_4d; - typedef Kokkos::View t_sna_3d3; - typedef Kokkos::View t_sna_5d; + typedef Kokkos::View > t_sna_1d_atomic; + typedef Kokkos::View t_sna_2i; + typedef Kokkos::View t_sna_2d; + typedef Kokkos::View t_sna_3d; + typedef Kokkos::View t_sna_4d; + typedef Kokkos::View t_sna_3d3; + typedef Kokkos::View t_sna_5d; + + typedef Kokkos::View t_sna_1c; + typedef Kokkos::View > t_sna_1c_atomic; + typedef Kokkos::View t_sna_2c; + typedef Kokkos::View t_sna_2c_cpu; + typedef Kokkos::View t_sna_3c; + typedef Kokkos::View t_sna_4c; + typedef Kokkos::View t_sna_3c3; + typedef Kokkos::View t_sna_5c; inline SNAKokkos() {}; @@ -63,36 +76,31 @@ inline inline void init(); // -inline - T_INT size_team_scratch_arrays(); - -inline - T_INT size_thread_scratch_arrays(); - double memory_usage(); int ncoeff; // functions for bispectrum coefficients - KOKKOS_INLINE_FUNCTION - void compute_ui(const typename Kokkos::TeamPolicy::member_type& team, int); // ForceSNAP + void pre_ui(const typename Kokkos::TeamPolicy::member_type& team, int); // ForceSNAP KOKKOS_INLINE_FUNCTION - void compute_zi(const typename Kokkos::TeamPolicy::member_type& team); // ForceSNAP + void compute_ui(const typename Kokkos::TeamPolicy::member_type& team, int, int); // ForceSNAP KOKKOS_INLINE_FUNCTION - void compute_yi(const typename Kokkos::TeamPolicy::member_type& team, - const Kokkos::View &beta, const int ii); // ForceSNAP + void compute_ui_orig(const typename Kokkos::TeamPolicy::member_type& team, int, int); // ForceSNAP KOKKOS_INLINE_FUNCTION - void compute_bi(const typename Kokkos::TeamPolicy::member_type& team); // ForceSNAP + void compute_zi(const typename Kokkos::TeamPolicy::member_type& team, int); // ForceSNAP + KOKKOS_INLINE_FUNCTION + void compute_yi(const typename Kokkos::TeamPolicy::member_type& team, int, + const Kokkos::View &beta); // ForceSNAP + KOKKOS_INLINE_FUNCTION + void compute_bi(const typename Kokkos::TeamPolicy::member_type& team, int); // ForceSNAP // functions for derivatives KOKKOS_INLINE_FUNCTION - void compute_duidrj(const typename Kokkos::TeamPolicy::member_type& team, double*, double, double, int); //ForceSNAP + void compute_duidrj(const typename Kokkos::TeamPolicy::member_type& team, int, int); //ForceSNAP KOKKOS_INLINE_FUNCTION - void compute_dbidrj(const typename Kokkos::TeamPolicy::member_type& team); //ForceSNAP - KOKKOS_INLINE_FUNCTION - void compute_deidrj(const typename Kokkos::TeamPolicy::member_type& team, double *); // ForceSNAP + void compute_deidrj(const typename Kokkos::TeamPolicy::member_type& team, int, int); // ForceSNAP KOKKOS_INLINE_FUNCTION double compute_sfac(double, double); // add_uarraytot, compute_duarray KOKKOS_INLINE_FUNCTION @@ -109,29 +117,26 @@ inline // Per InFlight Particle - t_sna_2d rij; - t_sna_1i inside; - t_sna_1d wj; - t_sna_1d rcutij; - int nmax; + t_sna_3d rij; + t_sna_2i inside; + t_sna_2d wj; + t_sna_2d rcutij; + t_sna_3d dedr; + int natom, nmax; - void grow_rij(int); + void grow_rij(int, int); int twojmax, diagonalstyle; - // Per InFlight Particle - t_sna_1d blist; - t_sna_1d ulisttot_r, ulisttot_i; - t_sna_1d_atomic ulisttot_r_a, ulisttot_i_a; - t_sna_1d zlist_r, zlist_i; - t_sna_2d ulist_r_ij, ulist_i_ij; + + t_sna_2d blist; + t_sna_2c_cpu ulisttot; + t_sna_2c zlist; - // Per InFlight Interaction - t_sna_1d ulist_r, ulist_i; - t_sna_1d_atomic ylist_r, ylist_i; + t_sna_3c ulist; + t_sna_2c ylist; // derivatives of data - t_sna_2d dulist_r, dulist_i; - t_sna_2d dblist; + t_sna_4c dulist; private: double rmin0, rfac0; @@ -168,14 +173,14 @@ inline inline void init_rootpqarray(); // init() KOKKOS_INLINE_FUNCTION - void zero_uarraytot(const typename Kokkos::TeamPolicy::member_type& team); // compute_ui + void zero_uarraytot(const typename Kokkos::TeamPolicy::member_type& team, int); // compute_ui KOKKOS_INLINE_FUNCTION - void addself_uarraytot(const typename Kokkos::TeamPolicy::member_type& team, double); // compute_ui + void addself_uarraytot(const typename Kokkos::TeamPolicy::member_type& team, int, double); // compute_ui KOKKOS_INLINE_FUNCTION - void add_uarraytot(const typename Kokkos::TeamPolicy::member_type& team, double, double, double, int); // compute_ui + void add_uarraytot(const typename Kokkos::TeamPolicy::member_type& team, int, int, double, double, double); // compute_ui KOKKOS_INLINE_FUNCTION - void compute_uarray(const typename Kokkos::TeamPolicy::member_type& team, + void compute_uarray(const typename Kokkos::TeamPolicy::member_type& team, int, int, double, double, double, double, double); // compute_ui inline @@ -184,9 +189,9 @@ inline inline int compute_ncoeff(); // SNAKokkos() KOKKOS_INLINE_FUNCTION - void compute_duarray(const typename Kokkos::TeamPolicy::member_type& team, + void compute_duarray(const typename Kokkos::TeamPolicy::member_type& team, int, int, double, double, double, // compute_duidrj - double, double, double, double, double, int); + double, double, double, double, double); // Sets the style for the switching function // 0 = none @@ -197,7 +202,7 @@ inline double wself; int bzero_flag; // 1 if bzero subtracted from barray - Kokkos::View bzero; // array of B values for isolated atoms + Kokkos::View bzero; // array of B values for isolated atoms }; } diff --git a/src/KOKKOS/sna_kokkos_impl.h b/src/KOKKOS/sna_kokkos_impl.h index f0d45cb5c2..36765e9cd6 100644 --- a/src/KOKKOS/sna_kokkos_impl.h +++ b/src/KOKKOS/sna_kokkos_impl.h @@ -41,8 +41,6 @@ SNAKokkos::SNAKokkos(double rfac0_in, ncoeff = compute_ncoeff(); - //create_twojmax_arrays(); - nmax = 0; build_indexlist(); @@ -63,37 +61,6 @@ SNAKokkos::SNAKokkos(double rfac0_in, } } -template -KOKKOS_INLINE_FUNCTION -SNAKokkos::SNAKokkos(const SNAKokkos& sna, const typename Kokkos::TeamPolicy::member_type& team) { - wself = sna.wself; - - rfac0 = sna.rfac0; - rmin0 = sna.rmin0; - switch_flag = sna.switch_flag; - bzero_flag = sna.bzero_flag; - - twojmax = sna.twojmax; - - ncoeff = sna.ncoeff; - nmax = sna.nmax; - idxz = sna.idxz; - idxb = sna.idxb; - idxcg_max = sna.idxcg_max; - idxu_max = sna.idxu_max; - idxz_max = sna.idxz_max; - idxb_max = sna.idxb_max; - idxcg_block = sna.idxcg_block; - idxu_block = sna.idxu_block; - idxz_block = sna.idxz_block; - idxb_block = sna.idxb_block; - cglist = sna.cglist; - rootpqarray = sna.rootpqarray; - bzero = sna.bzero; - create_team_scratch_arrays(team); - create_thread_scratch_arrays(team); -} - /* ---------------------------------------------------------------------- */ template @@ -245,18 +212,80 @@ void SNAKokkos::init() template inline -void SNAKokkos::grow_rij(int newnmax) +void SNAKokkos::grow_rij(int newnatom, int newnmax) { - if(newnmax <= nmax) return; + if(newnatom <= natom && newnmax <= nmax) return; + natom = newnatom; nmax = newnmax; + + rij = t_sna_3d("sna:rij",natom,nmax,3); + inside = t_sna_2i("sna:inside",natom,nmax); + wj = t_sna_2d("sna:wj",natom,nmax); + rcutij = t_sna_2d("sna:rcutij",natom,nmax); + dedr = t_sna_3d("sna:dedr",natom,nmax,3); + + blist = t_sna_2d("sna:blist",natom,idxb_max); + ulisttot = t_sna_2c_cpu("sna:ulisttot",natom,idxu_max); + zlist = t_sna_2c("sna:zlist",natom,idxz_max); + + ulist = t_sna_3c("sna:ulist",natom,nmax,idxu_max); + ylist = t_sna_2c("sna:ylist",natom,idxu_max); + + dulist = t_sna_4c("sna:dulist",natom,nmax,idxu_max); } + +/* ---------------------------------------------------------------------- + * compute Ui by summing over neighbors j + * ------------------------------------------------------------------------- */ + +template +KOKKOS_INLINE_FUNCTION +void SNAKokkos::pre_ui(const typename Kokkos::TeamPolicy::member_type& team, int iatom) +{ + if(team.team_rank() == 0) { + zero_uarraytot(team,iatom); + //Kokkos::single(Kokkos::PerThread(team), [&] (){ + addself_uarraytot(team,iatom,wself); + //}); + } + team.team_barrier(); +} + /* ---------------------------------------------------------------------- compute Ui by summing over neighbors j ------------------------------------------------------------------------- */ template KOKKOS_INLINE_FUNCTION -void SNAKokkos::compute_ui(const typename Kokkos::TeamPolicy::member_type& team, int jnum) +void SNAKokkos::compute_ui(const typename Kokkos::TeamPolicy::member_type& team, int iatom, int jnbor) +{ + double rsq, r, x, y, z, z0, theta0; + + // utot(j,ma,mb) = 0 for all j,ma,ma + // utot(j,ma,ma) = 1 for all j,ma + // for j in neighbors of i: + // compute r0 = (x,y,z,z0) + // utot(j,ma,mb) += u(r0;j,ma,mb) for all j,ma,mb + + x = rij(iatom,jnbor,0); + y = rij(iatom,jnbor,1); + z = rij(iatom,jnbor,2); + rsq = x * x + y * y + z * z; + r = sqrt(rsq); + + theta0 = (r - rmin0) * rfac0 * MY_PI / (rcutij(iatom,jnbor) - rmin0); + // theta0 = (r - rmin0) * rscale0; + z0 = r / tan(theta0); + + compute_uarray(team, iatom, jnbor, x, y, z, z0, r); + //Kokkos::single(Kokkos::PerThread(team), [&] (){ + add_uarraytot(team, iatom, jnbor, r, wj(iatom,jnbor), rcutij(iatom,jnbor)); + //}); +} + +template +KOKKOS_INLINE_FUNCTION +void SNAKokkos::compute_ui_orig(const typename Kokkos::TeamPolicy::member_type& team, int iatom, int jnum) { double rsq, r, x, y, z, z0, theta0; @@ -267,9 +296,9 @@ void SNAKokkos::compute_ui(const typename Kokkos::TeamPolicy::compute_ui(const typename Kokkos::TeamPolicy::compute_ui(const typename Kokkos::TeamPolicy KOKKOS_INLINE_FUNCTION -void SNAKokkos::compute_zi(const typename Kokkos::TeamPolicy::member_type& team) +void SNAKokkos::compute_zi(const typename Kokkos::TeamPolicy::member_type& team, int iatom) { Kokkos::parallel_for(Kokkos::TeamThreadRange(team,idxz_max), [&] (const int& jjz) { @@ -318,8 +347,8 @@ void SNAKokkos::compute_zi(const typename Kokkos::TeamPolicy::compute_zi(const typename Kokkos::TeamPolicy::compute_zi(const typename Kokkos::TeamPolicy KOKKOS_INLINE_FUNCTION -void SNAKokkos::compute_yi(const typename Kokkos::TeamPolicy::member_type& team, - const Kokkos::View &beta, const int ii) +void SNAKokkos::compute_yi(const typename Kokkos::TeamPolicy::member_type& team, int iatom, + const Kokkos::View &beta) { double betaj; + const int ii = iatom; { - double* const ptr = ylist_r.data(); - Kokkos::parallel_for(Kokkos::TeamThreadRange(team,ylist_r.span()), + Kokkos::parallel_for(Kokkos::TeamThreadRange(team,ylist.extent(1)), [&] (const int& i) { - ptr[i] = 0.0; - }); - } - { - double* const ptr = ylist_i.data(); - Kokkos::parallel_for(Kokkos::TeamThreadRange(team,ylist_i.span()), - [&] (const int& i) { - ptr[i] = 0.0; + ylist(iatom,i).re = 0.0; + ylist(iatom,i).im = 0.0; }); } + //int flopsum = 0; + Kokkos::parallel_for(Kokkos::TeamThreadRange(team,idxz_max), [&] (const int& jjz) { //for(int jjz = 0; jjz < idxz_max; jjz++) { @@ -410,18 +430,15 @@ void SNAKokkos::compute_yi(const typename Kokkos::TeamPolicy::compute_yi(const typename Kokkos::TeamPolicy::compute_yi(const typename Kokkos::TeamPolicy KOKKOS_INLINE_FUNCTION -void SNAKokkos::compute_deidrj(const typename Kokkos::TeamPolicy::member_type& team, double* dedr) +void SNAKokkos::compute_deidrj(const typename Kokkos::TeamPolicy::member_type& team, int iatom, int jnbor) { t_scalar3 sum; @@ -482,9 +501,9 @@ void SNAKokkos::compute_deidrj(const typename Kokkos::TeamPolicy::compute_deidrj(const typename Kokkos::TeamPolicy::compute_deidrj(const typename Kokkos::TeamPolicy KOKKOS_INLINE_FUNCTION -void SNAKokkos::compute_bi(const typename Kokkos::TeamPolicy::member_type& team) +void SNAKokkos::compute_bi(const typename Kokkos::TeamPolicy::member_type& team, int iatom) { // for j1 = 0,...,twojmax // for j2 = 0,twojmax @@ -555,8 +575,8 @@ void SNAKokkos::compute_bi(const typename Kokkos::TeamPolicy::compute_bi(const typename Kokkos::TeamPolicy::compute_bi(const typename Kokkos::TeamPolicy::compute_bi(const typename Kokkos::TeamPolicy -KOKKOS_INLINE_FUNCTION -void SNAKokkos::compute_dbidrj(const typename Kokkos::TeamPolicy::member_type& team) -{ - // for j1 = 0,...,twojmax - // for j2 = 0,twojmax - // for j = |j1-j2|,Min(twojmax,j1+j2),2 - // zdb = 0 - // for mb = 0,...,jmid - // for ma = 0,...,j - // zdb += - // Conj(dudr(j,ma,mb))*z(j1,j2,j,ma,mb) - // dbdr(j1,j2,j) += 2*zdb - // zdb = 0 - // for mb1 = 0,...,j1mid - // for ma1 = 0,...,j1 - // zdb += - // Conj(dudr(j1,ma1,mb1))*z(j,j2,j1,ma1,mb1) - // dbdr(j1,j2,j) += 2*zdb*(j+1)/(j1+1) - // zdb = 0 - // for mb2 = 0,...,j2mid - // for ma2 = 0,...,j2 - // zdb += - // Conj(dudr(j2,ma2,mb2))*z(j1,j,j2,ma2,mb2) - // dbdr(j1,j2,j) += 2*zdb*(j+1)/(j2+1) - - - Kokkos::parallel_for(Kokkos::ThreadVectorRange(team,idxb_max), - [&] (const int& jjb) { - //for(int jjb = 0; jjb < idxb_max; jjb++) { - const int j1 = idxb[jjb].j1; - const int j2 = idxb[jjb].j2; - const int j = idxb[jjb].j; - -// dbdr = dblist(jjb); -// dbdr[0] = 0.0; -// dbdr[1] = 0.0; -// dbdr[2] = 0.0; - - t_scalar3 dbdr,sumzdu_r; - // Sum terms Conj(dudr(j,ma,mb))*z(j1,j2,j,ma,mb) - - int jjz = idxz_block(j1,j2,j); - int jju = idxu_block[j]; - - for(int mb = 0; 2*mb < j; mb++) - for(int ma = 0; ma <= j; ma++) { - const int jju_index = jju+mb*(j+1)+ma; - const int jjz_index = jjz+mb*(j+1)+ma; - sumzdu_r.x += (dulist_r(jju_index,0) * zlist_r[jjz_index] + dulist_i(jju_index,0) * zlist_i[jjz_index]); - sumzdu_r.y += (dulist_r(jju_index,1) * zlist_r[jjz_index] + dulist_i(jju_index,1) * zlist_i[jjz_index]); - sumzdu_r.z += (dulist_r(jju_index,2) * zlist_r[jjz_index] + dulist_i(jju_index,2) * zlist_i[jjz_index]); - } //end loop over ma mb - - // For j even, handle middle column - - if (j%2 == 0) { - int mb = j/2; - for(int ma = 0; ma <= mb; ma++) { - const int jju_index = jju+(mb-1)*(j+1)+(j+1)+ma; - const int jjz_index = jjz+(mb-1)*(j+1)+(j+1)+ma; - sumzdu_r.x += (dulist_r(jju_index,0) * zlist_r[jjz_index] + dulist_i(jju_index,0) * zlist_i[jjz_index]); - sumzdu_r.y += (dulist_r(jju_index,1) * zlist_r[jjz_index] + dulist_i(jju_index,1) * zlist_i[jjz_index]); - sumzdu_r.z += (dulist_r(jju_index,2) * zlist_r[jjz_index] + dulist_i(jju_index,2) * zlist_i[jjz_index]); - } - int ma = mb; - const int jju_index = jju+(mb-1)*(j+1)+(j+1)+ma; - const int jjz_index = jjz+(mb-1)*(j+1)+(j+1)+ma; - for(int k = 0; k < 3; k++) { - sumzdu_r.x += (dulist_r(jju_index,0) * zlist_r[jjz] + dulist_i(jju_index,0) * zlist_i[jjz_index])*0.5; - sumzdu_r.y += (dulist_r(jju_index,1) * zlist_r[jjz] + dulist_i(jju_index,1) * zlist_i[jjz_index])*0.5; - sumzdu_r.z += (dulist_r(jju_index,2) * zlist_r[jjz] + dulist_i(jju_index,2) * zlist_i[jjz_index])*0.5; - } - } // end if jeven - - dbdr += 2.0*sumzdu_r; - - // Sum over Conj(dudr(j1,ma1,mb1))*z(j,j2,j1,ma1,mb1) - - double j1fac = (j+1)/(j1+1.0); - - jjz = idxz_block(j,j2,j1); - jju = idxu_block[j1]; - - sumzdu_r.x = 0.0; sumzdu_r.y = 0.0; sumzdu_r.z = 0.0; - - for(int mb = 0; 2*mb < j1; mb++) - for(int ma = 0; ma <= j1; ma++) { - const int jju_index = jju+mb*(j1+1)+ma; - const int jjz_index = jjz+mb*(j1+1)+ma; - sumzdu_r.x += (dulist_r(jju_index,0) * zlist_r[jjz_index] + dulist_i(jju_index,0) * zlist_i[jjz_index]); - sumzdu_r.y += (dulist_r(jju_index,1) * zlist_r[jjz_index] + dulist_i(jju_index,1) * zlist_i[jjz_index]); - sumzdu_r.z += (dulist_r(jju_index,2) * zlist_r[jjz_index] + dulist_i(jju_index,2) * zlist_i[jjz_index]); - } //end loop over ma1 mb1 - - // For j1 even, handle middle column - - if (j1%2 == 0) { - const int mb = j1/2; - for(int ma = 0; ma <= mb; ma++) { - const int jju_index = jju+(mb-1)*(j1+1)+(j1+1)+ma; - const int jjz_index = jjz+(mb-1)*(j1+1)+(j1+1)+ma; - sumzdu_r.x += (dulist_r(jju_index,0) * zlist_r[jjz_index] + dulist_i(jju_index,0) * zlist_i[jjz_index]); - sumzdu_r.y += (dulist_r(jju_index,1) * zlist_r[jjz_index] + dulist_i(jju_index,1) * zlist_i[jjz_index]); - sumzdu_r.z += (dulist_r(jju_index,2) * zlist_r[jjz_index] + dulist_i(jju_index,2) * zlist_i[jjz_index]); - } - int ma = mb; - const int jju_index = jju+(mb-1)*(j1+1)+(j1+1)+ma; - const int jjz_index = jjz+(mb-1)*(j1+1)+(j1+1)+ma; - for(int k = 0; k < 3; k++) { - sumzdu_r.x += (dulist_r(jju_index,0) * zlist_r[jjz] + dulist_i(jju_index,0) * zlist_i[jjz_index])*0.5; - sumzdu_r.y += (dulist_r(jju_index,1) * zlist_r[jjz] + dulist_i(jju_index,1) * zlist_i[jjz_index])*0.5; - sumzdu_r.z += (dulist_r(jju_index,2) * zlist_r[jjz] + dulist_i(jju_index,2) * zlist_i[jjz_index])*0.5; - } - } // end if j1even - - dbdr += 2.0*sumzdu_r*j1fac; - - // Sum over Conj(dudr(j2,ma2,mb2))*z(j1,j,j2,ma2,mb2) - - double j2fac = (j+1)/(j2+1.0); - - jjz = idxz_block(j,j1,j2); - jju = idxu_block[j2]; - - sumzdu_r.x = 0.0; sumzdu_r.y = 0.0; sumzdu_r.z = 0.0; - - for(int mb = 0; 2*mb < j2; mb++) - for(int ma = 0; ma <= j2; ma++) { - const int jju_index = jju+mb*(j2+1)+ma; - const int jjz_index = jjz+mb*(j2+1)+ma; - sumzdu_r.x += (dulist_r(jju_index,0) * zlist_r[jjz_index] + dulist_i(jju_index,0) * zlist_i[jjz_index]); - sumzdu_r.y += (dulist_r(jju_index,1) * zlist_r[jjz_index] + dulist_i(jju_index,1) * zlist_i[jjz_index]); - sumzdu_r.z += (dulist_r(jju_index,2) * zlist_r[jjz_index] + dulist_i(jju_index,2) * zlist_i[jjz_index]); - } //end loop over ma2 mb2 - - // For j2 even, handle middle column - - if (j2%2 == 0) { - const int mb = j2/2; - for(int ma = 0; ma <= mb; ma++) { - const int jju_index = jju+(mb-1)*(j2+1)+(j2+1)+ma; - const int jjz_index = jjz+(mb-1)*(j2+1)+(j2+1)+ma; - sumzdu_r.x += (dulist_r(jju_index,0) * zlist_r[jjz_index] + dulist_i(jju_index,0) * zlist_i[jjz_index]); - sumzdu_r.y += (dulist_r(jju_index,1) * zlist_r[jjz_index] + dulist_i(jju_index,1) * zlist_i[jjz_index]); - sumzdu_r.z += (dulist_r(jju_index,2) * zlist_r[jjz_index] + dulist_i(jju_index,2) * zlist_i[jjz_index]); - } - int ma = mb; - const int jju_index = jju+(mb-1)*(j2+1)+(j2+1)+ma; - const int jjz_index = jjz+(mb-1)*(j2+1)+(j2+1)+ma; - for(int k = 0; k < 3; k++) { - sumzdu_r.x += (dulist_r(jju_index,0) * zlist_r[jjz] + dulist_i(jju_index,0) * zlist_i[jjz_index])*0.5; - sumzdu_r.y += (dulist_r(jju_index,1) * zlist_r[jjz] + dulist_i(jju_index,1) * zlist_i[jjz_index])*0.5; - sumzdu_r.z += (dulist_r(jju_index,2) * zlist_r[jjz] + dulist_i(jju_index,2) * zlist_i[jjz_index])*0.5; - } - } // end if j2even - - dbdr += 2.0*sumzdu_r*j2fac; - dblist(jjb,0) = dbdr.x; - dblist(jjb,1) = dbdr.y; - dblist(jjb,2) = dbdr.z; - - }); //end loop over j1 j2 j -} - /* ---------------------------------------------------------------------- calculate derivative of Ui w.r.t. atom j ------------------------------------------------------------------------- */ template KOKKOS_INLINE_FUNCTION -void SNAKokkos::compute_duidrj(const typename Kokkos::TeamPolicy::member_type& team, - double* rij, double wj, double rcut, int jj) +void SNAKokkos::compute_duidrj(const typename Kokkos::TeamPolicy::member_type& team, int iatom, int jnbor) { double rsq, r, x, y, z, z0, theta0, cs, sn; double dz0dr; - x = rij[0]; - y = rij[1]; - z = rij[2]; + x = rij(iatom,jnbor,0); + y = rij(iatom,jnbor,1); + z = rij(iatom,jnbor,2); rsq = x * x + y * y + z * z; r = sqrt(rsq); - double rscale0 = rfac0 * MY_PI / (rcut - rmin0); + double rscale0 = rfac0 * MY_PI / (rcutij(iatom,jnbor) - rmin0); theta0 = (r - rmin0) * rscale0; cs = cos(theta0); sn = sin(theta0); z0 = r * cs / sn; dz0dr = z0 / r - (r*rscale0) * (rsq + z0 * z0) / rsq; - compute_duarray(team, x, y, z, z0, r, dz0dr, wj, rcut, jj); + compute_duarray(team, iatom, jnbor, x, y, z, z0, r, dz0dr, wj(iatom,jnbor), rcutij(iatom,jnbor)); } /* ---------------------------------------------------------------------- */ template KOKKOS_INLINE_FUNCTION -void SNAKokkos::zero_uarraytot(const typename Kokkos::TeamPolicy::member_type& team) +void SNAKokkos::zero_uarraytot(const typename Kokkos::TeamPolicy::member_type& team, int iatom) { { - double* const ptr = ulisttot_r.data(); - Kokkos::parallel_for(Kokkos::ThreadVectorRange(team,ulisttot_r.span()), + Kokkos::parallel_for(Kokkos::ThreadVectorRange(team,ulisttot.extent(1)), [&] (const int& i) { - ptr[i] = 0.0; - }); - } - { - double* const ptr = ulisttot_i.data(); - Kokkos::parallel_for(Kokkos::ThreadVectorRange(team,ulisttot_i.span()), - [&] (const int& i) { - ptr[i] = 0.0; + ulisttot(iatom,i).re = 0.0; + ulisttot(iatom,i).im = 0.0; }); } } @@ -822,15 +663,15 @@ void SNAKokkos::zero_uarraytot(const typename Kokkos::TeamPolicy KOKKOS_INLINE_FUNCTION -void SNAKokkos::addself_uarraytot(const typename Kokkos::TeamPolicy::member_type& team, double wself_in) +void SNAKokkos::addself_uarraytot(const typename Kokkos::TeamPolicy::member_type& team, int iatom, double wself_in) { Kokkos::parallel_for(Kokkos::ThreadVectorRange(team,twojmax+1), [&] (const int& j) { //for (int j = 0; j <= twojmax; j++) int jju = idxu_block[j]; for (int ma = 0; ma <= j; ma++) { - ulisttot_r[jju] = wself_in; - ulisttot_i[jju] = 0.0; + ulisttot(iatom,jju).re = wself_in; + ulisttot(iatom,jju).im = 0.0; jju += j+2; } }); @@ -842,28 +683,15 @@ void SNAKokkos::addself_uarraytot(const typename Kokkos::TeamPolicy< template KOKKOS_INLINE_FUNCTION -void SNAKokkos::add_uarraytot(const typename Kokkos::TeamPolicy::member_type& team, - double r, double wj, double rcut, int j) +void SNAKokkos::add_uarraytot(const typename Kokkos::TeamPolicy::member_type& team, int iatom, int jnbor, + double r, double wj, double rcut) { const double sfac = compute_sfac(r, rcut) * wj; - const double* const ptr_r = ulist_r.data(); - const double* const ptr_i = ulist_i.data(); - double* const ptrtot_r = ulisttot_r.data(); - double* const ptrtot_i = ulisttot_i.data(); - - Kokkos::View> - ulist_r_j(ulist_r_ij,j,Kokkos::ALL); - Kokkos::View> - ulist_i_j(ulist_i_ij,j,Kokkos::ALL); - - Kokkos::parallel_for(Kokkos::ThreadVectorRange(team,ulisttot_r.span()), + Kokkos::parallel_for(Kokkos::ThreadVectorRange(team,ulisttot.extent(1)), [&] (const int& i) { - Kokkos::atomic_add(ptrtot_r+i, sfac * ptr_r[i]); - Kokkos::atomic_add(ptrtot_i+i, sfac * ptr_i[i]); - - ulist_r_j(i) = ulist_r(i); - ulist_i_j(i) = ulist_i(i); + Kokkos::atomic_add(&(ulisttot(iatom,i).re), sfac * ulist(iatom,jnbor,i).re); + Kokkos::atomic_add(&(ulisttot(iatom,i).im), sfac * ulist(iatom,jnbor,i).im); }); } @@ -873,7 +701,7 @@ void SNAKokkos::add_uarraytot(const typename Kokkos::TeamPolicy KOKKOS_INLINE_FUNCTION -void SNAKokkos::compute_uarray(const typename Kokkos::TeamPolicy::member_type& team, +void SNAKokkos::compute_uarray(const typename Kokkos::TeamPolicy::member_type& team, int iatom, int jnbor, double x, double y, double z, double z0, double r) { @@ -891,8 +719,8 @@ void SNAKokkos::compute_uarray(const typename Kokkos::TeamPolicy::compute_uarray(const typename Kokkos::TeamPolicy::compute_uarray(const typename Kokkos::TeamPolicy::compute_uarray(const typename Kokkos::TeamPolicy KOKKOS_INLINE_FUNCTION -void SNAKokkos::compute_duarray(const typename Kokkos::TeamPolicy::member_type& team, +void SNAKokkos::compute_duarray(const typename Kokkos::TeamPolicy::member_type& team, int iatom, int jnbor, double x, double y, double z, double z0, double r, double dz0dr, - double wj, double rcut, int jj) + double wj, double rcut) { double r0inv; double a_r, a_i, b_r, b_i; @@ -1012,17 +840,12 @@ void SNAKokkos::compute_duarray(const typename Kokkos::TeamPolicy> - ulist_r(ulist_r_ij,jj,Kokkos::ALL); - Kokkos::View> - ulist_i(ulist_i_ij,jj,Kokkos::ALL); - - dulist_r(0,0) = 0.0; - dulist_r(0,1) = 0.0; - dulist_r(0,2) = 0.0; - dulist_i(0,0) = 0.0; - dulist_i(0,1) = 0.0; - dulist_i(0,2) = 0.0; + dulist(iatom,jnbor,0,0).re = 0.0; + dulist(iatom,jnbor,0,1).re = 0.0; + dulist(iatom,jnbor,0,2).re = 0.0; + dulist(iatom,jnbor,0,0).im = 0.0; + dulist(iatom,jnbor,0,1).im = 0.0; + dulist(iatom,jnbor,0,2).im = 0.0; for (int j = 1; j <= twojmax; j++) { int jju = idxu_block[j]; @@ -1031,42 +854,42 @@ void SNAKokkos::compute_duarray(const typename Kokkos::TeamPolicy::compute_duarray(const typename Kokkos::TeamPolicy::compute_duarray(const typename Kokkos::TeamPolicy -KOKKOS_INLINE_FUNCTION -void SNAKokkos::create_team_scratch_arrays(const typename Kokkos::TeamPolicy::member_type& team) -{ - ulisttot_r_a = ulisttot_r = t_sna_1d(team.team_scratch(1),idxu_max); - ulisttot_i_a = ulisttot_i = t_sna_1d(team.team_scratch(1),idxu_max); - ylist_r = t_sna_1d(team.team_scratch(1),idxu_max); - ylist_i = t_sna_1d(team.team_scratch(1),idxu_max); - zlist_r = t_sna_1d(team.team_scratch(1),idxz_max); - zlist_i = t_sna_1d(team.team_scratch(1),idxz_max); - blist = t_sna_1d(team.team_scratch(1),idxb_max); - - rij = t_sna_2d(team.team_scratch(1),nmax,3); - rcutij = t_sna_1d(team.team_scratch(1),nmax); - wj = t_sna_1d(team.team_scratch(1),nmax); - inside = t_sna_1i(team.team_scratch(1),nmax); - ulist_r_ij = t_sna_2d(team.team_scratch(1),nmax,idxu_max); - ulist_i_ij = t_sna_2d(team.team_scratch(1),nmax,idxu_max); -} - -template -inline -T_INT SNAKokkos::size_team_scratch_arrays() { - T_INT size = 0; - - size += t_sna_1d::shmem_size(idxu_max)*2; // ulisttot - size += t_sna_1d::shmem_size(idxu_max)*2; // ylist - size += t_sna_1d::shmem_size(idxz_max)*2; // zlist - size += t_sna_1d::shmem_size(idxb_max); // blist - - size += t_sna_2d::shmem_size(nmax,3); // rij - size += t_sna_1d::shmem_size(nmax); // rcutij - size += t_sna_1d::shmem_size(nmax); // wj - size += t_sna_1i::shmem_size(nmax); // inside - size += t_sna_2d::shmem_size(nmax,idxu_max)*2; // ulist_ij - - return size; -} - -/* ---------------------------------------------------------------------- */ - -template -KOKKOS_INLINE_FUNCTION -void SNAKokkos::create_thread_scratch_arrays(const typename Kokkos::TeamPolicy::member_type& team) -{ - dblist = t_sna_2d(team.thread_scratch(1),idxb_max,3); - ulist_r = t_sna_1d(team.thread_scratch(1),idxu_max); - ulist_i = t_sna_1d(team.thread_scratch(1),idxu_max); - dulist_r = t_sna_2d(team.thread_scratch(1),idxu_max,3); - dulist_i = t_sna_2d(team.thread_scratch(1),idxu_max,3); -} - -template -inline -T_INT SNAKokkos::size_thread_scratch_arrays() { - T_INT size = 0; - - size += t_sna_2d::shmem_size(idxb_max,3); // dblist - size += t_sna_1d::shmem_size(idxu_max)*2; // ulist - size += t_sna_2d::shmem_size(idxu_max,3)*2; // dulist - return size; -} - /* ---------------------------------------------------------------------- factorial n, wrapper for precomputed table ------------------------------------------------------------------------- */ @@ -1558,14 +1316,13 @@ double SNAKokkos::memory_usage() bytes += jdimpq*jdimpq * sizeof(double); // pqarray bytes += idxcg_max * sizeof(double); // cglist - bytes += idxu_max * sizeof(double) * 2; // ulist - bytes += idxu_max * sizeof(double) * 2; // ulisttot - bytes += idxu_max * 3 * sizeof(double) * 2; // dulist - - bytes += idxz_max * sizeof(double) * 2; // zlist - bytes += idxb_max * sizeof(double); // blist - bytes += idxb_max * 3 * sizeof(double); // dblist - bytes += idxu_max * sizeof(double) * 2; // ylist + bytes += natom * idxu_max * sizeof(double) * 2; // ulist + bytes += natom * idxu_max * sizeof(double) * 2; // ulisttot + bytes += natom * idxu_max * 3 * sizeof(double) * 2; // dulist + + bytes += natom * idxz_max * sizeof(double) * 2; // zlist + bytes += natom * idxb_max * sizeof(double); // blist + bytes += natom * idxu_max * sizeof(double) * 2; // ylist bytes += jdim * jdim * jdim * sizeof(int); // idxcg_block bytes += jdim * sizeof(int); // idxu_block @@ -1577,11 +1334,11 @@ double SNAKokkos::memory_usage() bytes += jdim * sizeof(double); // bzero - bytes += nmax * 3 * sizeof(double); // rij - bytes += nmax * sizeof(int); // inside - bytes += nmax * sizeof(double); // wj - bytes += nmax * sizeof(double); // rcutij - bytes += nmax * idxu_max * sizeof(double) * 2; // ulist_ij + bytes += natom * nmax * 3 * sizeof(double); // rij + bytes += natom * nmax * sizeof(int); // inside + bytes += natom * nmax * sizeof(double); // wj + bytes += natom * nmax * sizeof(double); // rcutij + bytes += natom * nmax * idxu_max * sizeof(double) * 2; // ulist_ij return bytes; } diff --git a/src/KSPACE/pppm.cpp b/src/KSPACE/pppm.cpp index 53c18804a5..1abb19e947 100644 --- a/src/KSPACE/pppm.cpp +++ b/src/KSPACE/pppm.cpp @@ -350,12 +350,6 @@ void PPPM::init() if (me == 0) { -#ifdef FFT_SINGLE - const char fft_prec[] = "single"; -#else - const char fft_prec[] = "double"; -#endif - if (screen) { fprintf(screen," G vector (1/distance) = %g\n",g_ewald); fprintf(screen," grid = %d %d %d\n",nx_pppm,ny_pppm,nz_pppm); @@ -364,7 +358,7 @@ void PPPM::init() estimated_accuracy); fprintf(screen," estimated relative force accuracy = %g\n", estimated_accuracy/two_charge_force); - fprintf(screen," using %s precision FFTs\n",fft_prec); + fprintf(screen," using " LMP_FFT_PREC " precision " LMP_FFT_LIB "\n"); fprintf(screen," 3d grid and FFT values/proc = %d %d\n", ngrid_max,nfft_both_max); } @@ -376,7 +370,7 @@ void PPPM::init() estimated_accuracy); fprintf(logfile," estimated relative force accuracy = %g\n", estimated_accuracy/two_charge_force); - fprintf(logfile," using %s precision FFTs\n",fft_prec); + fprintf(logfile," using " LMP_FFT_PREC " precision " LMP_FFT_LIB "\n"); fprintf(logfile," 3d grid and FFT values/proc = %d %d\n", ngrid_max,nfft_both_max); } diff --git a/src/KSPACE/pppm.h b/src/KSPACE/pppm.h index 1ce1a0d666..6426b9c22d 100644 --- a/src/KSPACE/pppm.h +++ b/src/KSPACE/pppm.h @@ -23,11 +23,22 @@ KSpaceStyle(pppm,PPPM) #include "lmptype.h" #include +#if defined(FFT_FFTW3) +#define LMP_FFT_LIB "FFTW3" +#elif defined(FFT_MKL) +#define LMP_FFT_LIB "MKL FFT" +#else +#define LMP_FFT_LIB "KISS FFT" +#endif + #ifdef FFT_SINGLE typedef float FFT_SCALAR; +#define LMP_FFT_PREC "single" #define MPI_FFT_SCALAR MPI_FLOAT #else + typedef double FFT_SCALAR; +#define LMP_FFT_PREC "double" #define MPI_FFT_SCALAR MPI_DOUBLE #endif diff --git a/src/KSPACE/pppm_disp.cpp b/src/KSPACE/pppm_disp.cpp index 45dce0895b..ba0e85bbba 100644 --- a/src/KSPACE/pppm_disp.cpp +++ b/src/KSPACE/pppm_disp.cpp @@ -474,12 +474,6 @@ void PPPMDisp::init() MPI_Allreduce(&nfft_both,&nfft_both_max,1,MPI_INT,MPI_MAX,world); if (me == 0) { - #ifdef FFT_SINGLE - const char fft_prec[] = "single"; - #else - const char fft_prec[] = "double"; - #endif - if (screen) { fprintf(screen," Coulomb G vector (1/distance)= %g\n",g_ewald); fprintf(screen," Coulomb grid = %d %d %d\n",nx_pppm,ny_pppm,nz_pppm); @@ -488,7 +482,7 @@ void PPPMDisp::init() acc); fprintf(screen," Coulomb estimated relative force accuracy = %g\n", acc/two_charge_force); - fprintf(screen," using %s precision FFTs\n",fft_prec); + fprintf(screen," using " LMP_FFT_PREC " precision " LMP_FFT_LIB "\n"); fprintf(screen," 3d grid and FFT values/proc = %d %d\n", ngrid_max, nfft_both_max); } @@ -501,7 +495,7 @@ void PPPMDisp::init() acc); fprintf(logfile," Coulomb estimated relative force accuracy = %g\n", acc/two_charge_force); - fprintf(logfile," using %s precision FFTs\n",fft_prec); + fprintf(logfile," using " LMP_FFT_PREC " precision " LMP_FFT_LIB "\n"); fprintf(logfile," 3d grid and FFT values/proc = %d %d\n", ngrid_max, nfft_both_max); } diff --git a/src/KSPACE/pppm_disp.h b/src/KSPACE/pppm_disp.h index ccbeb60f3c..8674669274 100644 --- a/src/KSPACE/pppm_disp.h +++ b/src/KSPACE/pppm_disp.h @@ -23,11 +23,21 @@ KSpaceStyle(pppm/disp,PPPMDisp) #include "lmptype.h" #include +#if defined(FFT_FFTW3) +#define LMP_FFT_LIB "FFTW3" +#elif defined(FFT_MKL) +#define LMP_FFT_LIB "MKL FFT" +#else +#define LMP_FFT_LIB "KISS FFT" +#endif + #ifdef FFT_SINGLE typedef float FFT_SCALAR; +#define LMP_FFT_PREC "single" #define MPI_FFT_SCALAR MPI_FLOAT #else typedef double FFT_SCALAR; +#define LMP_FFT_PREC "double" #define MPI_FFT_SCALAR MPI_DOUBLE #endif diff --git a/src/MANYBODY/pair_bop.cpp b/src/MANYBODY/pair_bop.cpp index ac157e071c..39f48cd05e 100644 --- a/src/MANYBODY/pair_bop.cpp +++ b/src/MANYBODY/pair_bop.cpp @@ -3740,6 +3740,9 @@ double PairBOP::sigmaBo(int itmp, int jtmp) if(sigma_f[iij]==0.5&&sigma_k[iij]==0.0) { sigB=dsigB1; pp1=2.0*betaS_ij; + xtmp[0]=x[bt_j][0]-x[bt_i][0]; + xtmp[1]=x[bt_j][1]-x[bt_i][1]; + xtmp[2]=x[bt_j][2]-x[bt_i][2]; for(pp=0;pp<3;pp++) { bt_sg[m].dSigB[pp]=dsigB2*bt_sg[m].dSigB1[pp]; } diff --git a/src/MOLECULE/atom_vec_angle.cpp b/src/MOLECULE/atom_vec_angle.cpp index 6eb5b50fd2..bdafdae148 100644 --- a/src/MOLECULE/atom_vec_angle.cpp +++ b/src/MOLECULE/atom_vec_angle.cpp @@ -16,10 +16,12 @@ #include "atom.h" #include "comm.h" #include "domain.h" +#include "force.h" #include "modify.h" #include "fix.h" #include "memory.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; @@ -791,9 +793,9 @@ void AtomVecAngle::data_atom(double *coord, imageint imagetmp, char **values) int nlocal = atom->nlocal; if (nlocal == nmax) grow(0); - tag[nlocal] = ATOTAGINT(values[0]); - molecule[nlocal] = ATOTAGINT(values[1]); - type[nlocal] = atoi(values[2]); + tag[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp); + molecule[nlocal] = utils::tnumeric(FLERR,values[1],true,lmp); + type[nlocal] = utils::inumeric(FLERR,values[2],true,lmp); if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes) error->one(FLERR,"Invalid atom type in Atoms section of data file"); @@ -820,7 +822,7 @@ void AtomVecAngle::data_atom(double *coord, imageint imagetmp, char **values) int AtomVecAngle::data_atom_hybrid(int nlocal, char **values) { - molecule[nlocal] = ATOTAGINT(values[0]); + molecule[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp); num_bond[nlocal] = 0; num_angle[nlocal] = 0; diff --git a/src/MOLECULE/atom_vec_bond.cpp b/src/MOLECULE/atom_vec_bond.cpp index 6a7b3585b4..275c424941 100644 --- a/src/MOLECULE/atom_vec_bond.cpp +++ b/src/MOLECULE/atom_vec_bond.cpp @@ -16,10 +16,12 @@ #include "atom.h" #include "comm.h" #include "domain.h" +#include "force.h" #include "modify.h" #include "fix.h" #include "memory.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; @@ -737,9 +739,9 @@ void AtomVecBond::data_atom(double *coord, imageint imagetmp, char **values) int nlocal = atom->nlocal; if (nlocal == nmax) grow(0); - tag[nlocal] = ATOTAGINT(values[0]); - molecule[nlocal] = ATOTAGINT(values[1]); - type[nlocal] = atoi(values[2]); + tag[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp); + molecule[nlocal] = utils::tnumeric(FLERR,values[1],true,lmp); + type[nlocal] = utils::inumeric(FLERR,values[2],true,lmp); if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes) error->one(FLERR,"Invalid atom type in Atoms section of data file"); @@ -765,7 +767,7 @@ void AtomVecBond::data_atom(double *coord, imageint imagetmp, char **values) int AtomVecBond::data_atom_hybrid(int nlocal, char **values) { - molecule[nlocal] = ATOTAGINT(values[0]); + molecule[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp); num_bond[nlocal] = 0; diff --git a/src/MOLECULE/atom_vec_full.cpp b/src/MOLECULE/atom_vec_full.cpp index d682abf799..036324cb2c 100644 --- a/src/MOLECULE/atom_vec_full.cpp +++ b/src/MOLECULE/atom_vec_full.cpp @@ -16,10 +16,12 @@ #include "atom.h" #include "comm.h" #include "domain.h" +#include "force.h" #include "modify.h" #include "fix.h" #include "memory.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; @@ -940,13 +942,13 @@ void AtomVecFull::data_atom(double *coord, imageint imagetmp, char **values) int nlocal = atom->nlocal; if (nlocal == nmax) grow(0); - tag[nlocal] = ATOTAGINT(values[0]); - molecule[nlocal] = ATOTAGINT(values[1]); - type[nlocal] = atoi(values[2]); + tag[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp); + molecule[nlocal] = utils::tnumeric(FLERR,values[1],true,lmp); + type[nlocal] = utils::inumeric(FLERR,values[2],true,lmp); if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes) error->one(FLERR,"Invalid atom type in Atoms section of data file"); - q[nlocal] = atof(values[3]); + q[nlocal] = utils::numeric(FLERR,values[3],true,lmp); x[nlocal][0] = coord[0]; x[nlocal][1] = coord[1]; @@ -973,8 +975,8 @@ void AtomVecFull::data_atom(double *coord, imageint imagetmp, char **values) int AtomVecFull::data_atom_hybrid(int nlocal, char **values) { - molecule[nlocal] = ATOTAGINT(values[0]); - q[nlocal] = atof(values[1]); + molecule[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp); + q[nlocal] = utils::numeric(FLERR,values[1],true,lmp); num_bond[nlocal] = 0; num_angle[nlocal] = 0; diff --git a/src/MOLECULE/atom_vec_molecular.cpp b/src/MOLECULE/atom_vec_molecular.cpp index cdd3f02505..49606f0a69 100644 --- a/src/MOLECULE/atom_vec_molecular.cpp +++ b/src/MOLECULE/atom_vec_molecular.cpp @@ -16,10 +16,12 @@ #include "atom.h" #include "comm.h" #include "domain.h" +#include "force.h" #include "modify.h" #include "fix.h" #include "memory.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; @@ -924,9 +926,9 @@ void AtomVecMolecular::data_atom(double *coord, imageint imagetmp, int nlocal = atom->nlocal; if (nlocal == nmax) grow(0); - tag[nlocal] = ATOTAGINT(values[0]); - molecule[nlocal] = ATOTAGINT(values[1]); - type[nlocal] = atoi(values[2]); + tag[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp); + molecule[nlocal] = utils::tnumeric(FLERR,values[1],true,lmp); + type[nlocal] = utils::inumeric(FLERR,values[2],true,lmp); if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes) error->one(FLERR,"Invalid atom type in Atoms section of data file"); @@ -955,7 +957,7 @@ void AtomVecMolecular::data_atom(double *coord, imageint imagetmp, int AtomVecMolecular::data_atom_hybrid(int nlocal, char **values) { - molecule[nlocal] = ATOTAGINT(values[0]); + molecule[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp); num_bond[nlocal] = 0; num_angle[nlocal] = 0; diff --git a/src/MOLECULE/atom_vec_template.cpp b/src/MOLECULE/atom_vec_template.cpp index 3172804b95..14e7736b50 100644 --- a/src/MOLECULE/atom_vec_template.cpp +++ b/src/MOLECULE/atom_vec_template.cpp @@ -16,12 +16,14 @@ #include "atom_vec_template.h" #include "atom.h" #include "molecule.h" +#include "force.h" #include "comm.h" #include "domain.h" #include "modify.h" #include "fix.h" #include "memory.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; @@ -740,13 +742,13 @@ void AtomVecTemplate::data_atom(double *coord, imageint imagetmp, char **values) int nlocal = atom->nlocal; if (nlocal == nmax) grow(0); - tag[nlocal] = ATOTAGINT(values[0]); + tag[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp); if (tag[nlocal] <= 0) error->one(FLERR,"Invalid atom ID in Atoms section of data file"); - molecule[nlocal] = ATOTAGINT(values[1]); - molindex[nlocal] = atoi(values[2]) - 1; - molatom[nlocal] = atoi(values[3]) - 1; + molecule[nlocal] = utils::tnumeric(FLERR,values[1],true,lmp); + molindex[nlocal] = utils::inumeric(FLERR,values[2],true,lmp) - 1; + molatom[nlocal] = utils::inumeric(FLERR,values[3],true,lmp) - 1; if (molindex[nlocal] < 0 || molindex[nlocal] >= nset) error->one(FLERR,"Invalid template index in Atoms section of data file"); @@ -754,7 +756,7 @@ void AtomVecTemplate::data_atom(double *coord, imageint imagetmp, char **values) molatom[nlocal] >= onemols[molindex[nlocal]]->natoms) error->one(FLERR,"Invalid template atom in Atoms section of data file"); - type[nlocal] = atoi(values[4]); + type[nlocal] = utils::inumeric(FLERR,values[4],true,lmp); if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes) error->one(FLERR,"Invalid atom type in Atoms section of data file"); @@ -779,9 +781,9 @@ void AtomVecTemplate::data_atom(double *coord, imageint imagetmp, char **values) int AtomVecTemplate::data_atom_hybrid(int nlocal, char **values) { - molecule[nlocal] = ATOTAGINT(values[0]); - molindex[nlocal] = atoi(values[1]) - 1; - molatom[nlocal] = atoi(values[2]) - 1; + molecule[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp); + molindex[nlocal] = utils::inumeric(FLERR,values[1],true,lmp) - 1; + molatom[nlocal] = utils::inumeric(FLERR,values[2],true,lmp) - 1; return 3; } diff --git a/src/PERI/atom_vec_peri.cpp b/src/PERI/atom_vec_peri.cpp index d78fe27c94..c4fa0bd43b 100644 --- a/src/PERI/atom_vec_peri.cpp +++ b/src/PERI/atom_vec_peri.cpp @@ -22,11 +22,13 @@ #include "atom.h" #include "comm.h" #include "domain.h" +#include "force.h" #include "modify.h" #include "fix.h" #include "citeme.h" #include "memory.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; @@ -53,7 +55,7 @@ AtomVecPeri::AtomVecPeri(LAMMPS *lmp) : AtomVec(lmp) comm_f_only = 1; size_forward = 4; size_reverse = 3; - size_border = 11; + size_border = 12; size_velocity = 3; size_data_atom = 7; size_data_vel = 4; @@ -355,6 +357,7 @@ int AtomVecPeri::pack_border(int n, int *list, double *buf, buf[m++] = ubuf(type[j]).d; buf[m++] = ubuf(mask[j]).d; buf[m++] = vfrac[j]; + buf[m++] = rmass[j]; buf[m++] = s0[j]; buf[m++] = x0[j][0]; buf[m++] = x0[j][1]; @@ -379,6 +382,7 @@ int AtomVecPeri::pack_border(int n, int *list, double *buf, buf[m++] = ubuf(type[j]).d; buf[m++] = ubuf(mask[j]).d; buf[m++] = vfrac[j]; + buf[m++] = rmass[j]; buf[m++] = s0[j]; buf[m++] = x0[j][0]; buf[m++] = x0[j][1]; @@ -412,6 +416,7 @@ int AtomVecPeri::pack_border_vel(int n, int *list, double *buf, buf[m++] = ubuf(type[j]).d; buf[m++] = ubuf(mask[j]).d; buf[m++] = vfrac[j]; + buf[m++] = rmass[j]; buf[m++] = s0[j]; buf[m++] = x0[j][0]; buf[m++] = x0[j][1]; @@ -440,6 +445,7 @@ int AtomVecPeri::pack_border_vel(int n, int *list, double *buf, buf[m++] = ubuf(type[j]).d; buf[m++] = ubuf(mask[j]).d; buf[m++] = vfrac[j]; + buf[m++] = rmass[j]; buf[m++] = s0[j]; buf[m++] = x0[j][0]; buf[m++] = x0[j][1]; @@ -461,6 +467,7 @@ int AtomVecPeri::pack_border_vel(int n, int *list, double *buf, buf[m++] = ubuf(type[j]).d; buf[m++] = ubuf(mask[j]).d; buf[m++] = vfrac[j]; + buf[m++] = rmass[j]; buf[m++] = s0[j]; buf[m++] = x0[j][0]; buf[m++] = x0[j][1]; @@ -495,6 +502,7 @@ int AtomVecPeri::pack_border_hybrid(int n, int *list, double *buf) for (i = 0; i < n; i++) { j = list[i]; buf[m++] = vfrac[j]; + buf[m++] = rmass[j]; buf[m++] = s0[j]; buf[m++] = x0[j][0]; buf[m++] = x0[j][1]; @@ -520,6 +528,7 @@ void AtomVecPeri::unpack_border(int n, int first, double *buf) type[i] = (int) ubuf(buf[m++]).i; mask[i] = (int) ubuf(buf[m++]).i; vfrac[i] = buf[m++]; + rmass[i] = buf[m++]; s0[i] = buf[m++]; x0[i][0] = buf[m++]; x0[i][1] = buf[m++]; @@ -549,6 +558,7 @@ void AtomVecPeri::unpack_border_vel(int n, int first, double *buf) type[i] = (int) ubuf(buf[m++]).i; mask[i] = (int) ubuf(buf[m++]).i; vfrac[i] = buf[m++]; + rmass[i] = buf[m++]; s0[i] = buf[m++]; x0[i][0] = buf[m++]; x0[i][1] = buf[m++]; @@ -574,6 +584,7 @@ int AtomVecPeri::unpack_border_hybrid(int n, int first, double *buf) last = first + n; for (i = first; i < last; i++) { vfrac[i] = buf[m++]; + rmass[i] = buf[m++]; s0[i] = buf[m++]; x0[i][0] = buf[m++]; x0[i][1] = buf[m++]; @@ -791,13 +802,13 @@ void AtomVecPeri::data_atom(double *coord, imageint imagetmp, char **values) int nlocal = atom->nlocal; if (nlocal == nmax) grow(0); - tag[nlocal] = ATOTAGINT(values[0]); - type[nlocal] = atoi(values[1]); + tag[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp); + type[nlocal] = utils::inumeric(FLERR,values[1],true,lmp); if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes) error->one(FLERR,"Invalid atom type in Atoms section of data file"); - vfrac[nlocal] = atof(values[2]); - rmass[nlocal] = atof(values[3]); + vfrac[nlocal] = utils::numeric(FLERR,values[2],true,lmp); + rmass[nlocal] = utils::numeric(FLERR,values[3],true,lmp); if (rmass[nlocal] <= 0.0) error->one(FLERR,"Invalid mass value"); x[nlocal][0] = coord[0]; @@ -826,8 +837,8 @@ void AtomVecPeri::data_atom(double *coord, imageint imagetmp, char **values) int AtomVecPeri::data_atom_hybrid(int nlocal, char **values) { - vfrac[nlocal] = atof(values[0]); - rmass[nlocal] = atof(values[1]); + vfrac[nlocal] = utils::numeric(FLERR,values[0],true,lmp); + rmass[nlocal] = utils::numeric(FLERR,values[1],true,lmp); if (rmass[nlocal] <= 0.0) error->one(FLERR,"Invalid mass value"); s0[nlocal] = DBL_MAX; diff --git a/src/QEQ/fix_qeq_shielded.cpp b/src/QEQ/fix_qeq_shielded.cpp index a74eee7d29..6367feacc5 100644 --- a/src/QEQ/fix_qeq_shielded.cpp +++ b/src/QEQ/fix_qeq_shielded.cpp @@ -80,7 +80,7 @@ void FixQEqShielded::init() void FixQEqShielded::extract_reax() { - Pair *pair = force->pair_match("reax/c",1); + Pair *pair = force->pair_match("^reax/c",0); if (pair == NULL) error->all(FLERR,"No pair reax/c for fix qeq/shielded"); int tmp; chi = (double *) pair->extract("chi",tmp); diff --git a/src/REPLICA/neb.cpp b/src/REPLICA/neb.cpp index 6b68c52dbb..4061ec6541 100644 --- a/src/REPLICA/neb.cpp +++ b/src/REPLICA/neb.cpp @@ -397,28 +397,33 @@ void NEB::readfile(char *file, int flag) open(file); while (1) { eof = fgets(line,MAXLINE,fp); - if (eof == NULL) error->one(FLERR,"Unexpected end of neb file"); + if (eof == NULL) error->one(FLERR,"Unexpected end of NEB file"); start = &line[strspn(line," \t\n\v\f\r")]; if (*start != '\0' && *start != '#') break; } - sscanf(line,"%d",&nlines); + int rv = sscanf(line,"%d",&nlines); + if (rv != 1) nlines = -1; } MPI_Bcast(&nlines,1,MPI_INT,0,uworld); - + if (nlines < 0) + error->universe_all(FLERR,"Incorrectly formatted NEB file"); } else { if (me == 0) { if (ireplica) { open(file); while (1) { eof = fgets(line,MAXLINE,fp); - if (eof == NULL) error->one(FLERR,"Unexpected end of neb file"); + if (eof == NULL) error->one(FLERR,"Unexpected end of NEB file"); start = &line[strspn(line," \t\n\v\f\r")]; if (*start != '\0' && *start != '#') break; } - sscanf(line,"%d",&nlines); + int rv = sscanf(line,"%d",&nlines); + if (rv != 1) nlines = -1; } else nlines = 0; } MPI_Bcast(&nlines,1,MPI_INT,0,world); + if (nlines < 0) + error->all(FLERR,"Incorrectly formatted NEB file"); } char *buffer = new char[CHUNK*MAXLINE]; @@ -442,7 +447,7 @@ void NEB::readfile(char *file, int flag) eofflag = comm->read_lines_from_file_universe(fp,nchunk,MAXLINE,buffer); else eofflag = comm->read_lines_from_file(fp,nchunk,MAXLINE,buffer); - if (eofflag) error->all(FLERR,"Unexpected end of neb file"); + if (eofflag) error->all(FLERR,"Unexpected end of NEB file"); buf = buffer; next = strchr(buf,'\n'); @@ -451,7 +456,7 @@ void NEB::readfile(char *file, int flag) *next = '\n'; if (nwords != ATTRIBUTE_PERLINE) - error->all(FLERR,"Incorrect atom format in neb file"); + error->all(FLERR,"Incorrect atom format in NEB file"); // loop over lines of atom coords // tokenize the line into values @@ -509,12 +514,12 @@ void NEB::readfile(char *file, int flag) int ntotal; MPI_Allreduce(&ncount,&ntotal,1,MPI_INT,MPI_SUM,uworld); if (ntotal != nreplica*nlines) - error->universe_all(FLERR,"Invalid atom IDs in neb file"); + error->universe_all(FLERR,"Invalid atom IDs in NEB file"); } else { int ntotal; MPI_Allreduce(&ncount,&ntotal,1,MPI_INT,MPI_SUM,world); if (ntotal != nlines) - error->all(FLERR,"Invalid atom IDs in neb file"); + error->all(FLERR,"Invalid atom IDs in NEB file"); } // clean up diff --git a/src/SPIN/atom_vec_spin.cpp b/src/SPIN/atom_vec_spin.cpp index 37d6fb1e59..8cc38dbc15 100644 --- a/src/SPIN/atom_vec_spin.cpp +++ b/src/SPIN/atom_vec_spin.cpp @@ -32,8 +32,10 @@ #include "domain.h" #include "error.h" #include "fix.h" +#include "force.h" #include "memory.h" #include "modify.h" +#include "utils.h" using namespace LAMMPS_NS; @@ -261,10 +263,10 @@ int AtomVecSpin::pack_comm_hybrid(int n, int *list, double *buf) m = 0; for (i = 0; i < n; i++) { j = list[i]; + buf[m++] = sp[j][3]; buf[m++] = sp[j][0]; buf[m++] = sp[j][1]; buf[m++] = sp[j][2]; - buf[m++] = sp[j][3]; } return m; } @@ -319,10 +321,10 @@ int AtomVecSpin::unpack_comm_hybrid(int n, int first, double *buf) m = 0; last = first + n; for (i = first; i < last; i++) { + sp[i][3] = buf[m++]; sp[i][0] = buf[m++]; sp[i][1] = buf[m++]; sp[i][2] = buf[m++]; - sp[i][3] = buf[m++]; } return m; } @@ -522,10 +524,10 @@ int AtomVecSpin::pack_border_hybrid(int n, int *list, double *buf) m = 0; for (i = 0; i < n; i++) { j = list[i]; + buf[m++] = sp[j][3]; buf[m++] = sp[j][0]; buf[m++] = sp[j][1]; buf[m++] = sp[j][2]; - buf[m++] = sp[j][3]; } return m; @@ -601,10 +603,10 @@ int AtomVecSpin::unpack_border_hybrid(int n, int first, double *buf) m = 0; last = first + n; for (i = first; i < last; i++) { + sp[i][3] = buf[m++]; sp[i][0] = buf[m++]; sp[i][1] = buf[m++]; sp[i][2] = buf[m++]; - sp[i][3] = buf[m++]; } return m; @@ -811,8 +813,8 @@ void AtomVecSpin::data_atom(double *coord, imageint imagetmp, char **values) int nlocal = atom->nlocal; if (nlocal == nmax) grow(0); - tag[nlocal] = ATOTAGINT(values[0]); - type[nlocal] = atoi(values[1]); + tag[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp); + type[nlocal] = utils::inumeric(FLERR,values[1],true,lmp); if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes) error->one(FLERR,"Invalid atom type in Atoms section of data file"); @@ -820,10 +822,10 @@ void AtomVecSpin::data_atom(double *coord, imageint imagetmp, char **values) x[nlocal][1] = coord[1]; x[nlocal][2] = coord[2]; - sp[nlocal][3] = atof(values[2]); - sp[nlocal][0] = atof(values[6]); - sp[nlocal][1] = atof(values[7]); - sp[nlocal][2] = atof(values[8]); + sp[nlocal][3] = utils::numeric(FLERR,values[2],true,lmp); + sp[nlocal][0] = utils::numeric(FLERR,values[6],true,lmp); + sp[nlocal][1] = utils::numeric(FLERR,values[7],true,lmp); + sp[nlocal][2] = utils::numeric(FLERR,values[8],true,lmp); double inorm = 1.0/sqrt(sp[nlocal][0]*sp[nlocal][0] + sp[nlocal][1]*sp[nlocal][1] + sp[nlocal][2]*sp[nlocal][2]); @@ -849,16 +851,16 @@ void AtomVecSpin::data_atom(double *coord, imageint imagetmp, char **values) int AtomVecSpin::data_atom_hybrid(int nlocal, char **values) { - sp[nlocal][0] = atof(values[0]); - sp[nlocal][1] = atof(values[1]); - sp[nlocal][2] = atof(values[2]); + sp[nlocal][0] = utils::numeric(FLERR,values[0],true,lmp); + sp[nlocal][1] = utils::numeric(FLERR,values[1],true,lmp); + sp[nlocal][2] = utils::numeric(FLERR,values[2],true,lmp); double inorm = 1.0/sqrt(sp[nlocal][0]*sp[nlocal][0] + sp[nlocal][1]*sp[nlocal][1] + sp[nlocal][2]*sp[nlocal][2]); sp[nlocal][0] *= inorm; sp[nlocal][1] *= inorm; sp[nlocal][2] *= inorm; - sp[nlocal][3] = atof(values[3]); + sp[nlocal][3] = utils::numeric(FLERR,values[3],true,lmp); return 4; } @@ -892,10 +894,10 @@ void AtomVecSpin::pack_data(double **buf) int AtomVecSpin::pack_data_hybrid(int i, double *buf) { - buf[0] = sp[i][0]; - buf[1] = sp[i][1]; - buf[2] = sp[i][2]; - buf[3] = sp[i][3]; + buf[0] = sp[i][3]; + buf[1] = sp[i][0]; + buf[2] = sp[i][1]; + buf[3] = sp[i][2]; return 4; } @@ -922,7 +924,7 @@ void AtomVecSpin::write_data(FILE *fp, int n, double **buf) int AtomVecSpin::write_data_hybrid(FILE *fp, double *buf) { - fprintf(fp," %-1.16e %-1.16e %-1.16e %-1.16e %-1.16e",buf[0],buf[1],buf[2],buf[3],buf[4]); + fprintf(fp," %-1.16e %-1.16e %-1.16e %-1.16e",buf[0],buf[1],buf[2],buf[3]); return 4; } diff --git a/src/SPIN/compute_spin.cpp b/src/SPIN/compute_spin.cpp index 0a881e1de6..501b708c88 100644 --- a/src/SPIN/compute_spin.cpp +++ b/src/SPIN/compute_spin.cpp @@ -149,6 +149,6 @@ void ComputeSpin::compute_vector() void ComputeSpin::allocate() { - memory->create(vector,6,"compute/spin:vector"); + memory->create(vector,size_vector,"compute/spin:vector"); } diff --git a/src/SPIN/fix_nve_spin.cpp b/src/SPIN/fix_nve_spin.cpp index 595ddb0cc2..b992f17cc3 100644 --- a/src/SPIN/fix_nve_spin.cpp +++ b/src/SPIN/fix_nve_spin.cpp @@ -312,29 +312,37 @@ void FixNVESpin::initial_integrate(int /*vflag*/) comm->forward_comm(); int i = stack_foot[j]; while (i >= 0) { - ComputeInteractionsSpin(i); - AdvanceSingleSpin(i); - i = forward_stacks[i]; + if (mask[i] & groupbit) { + ComputeInteractionsSpin(i); + AdvanceSingleSpin(i); + i = forward_stacks[i]; + } } } for (int j = nsectors-1; j >= 0; j--) { // advance quarter s for nlocal comm->forward_comm(); int i = stack_head[j]; while (i >= 0) { - ComputeInteractionsSpin(i); - AdvanceSingleSpin(i); - i = backward_stacks[i]; + if (mask[i] & groupbit) { + ComputeInteractionsSpin(i); + AdvanceSingleSpin(i); + i = backward_stacks[i]; + } } } } else if (sector_flag == 0) { // serial seq. update comm->forward_comm(); // comm. positions of ghost atoms for (int i = 0; i < nlocal; i++){ // advance quarter s for nlocal - ComputeInteractionsSpin(i); - AdvanceSingleSpin(i); + if (mask[i] & groupbit) { + ComputeInteractionsSpin(i); + AdvanceSingleSpin(i); + } } for (int i = nlocal-1; i >= 0; i--){ // advance quarter s for nlocal - ComputeInteractionsSpin(i); - AdvanceSingleSpin(i); + if (mask[i] & groupbit) { + ComputeInteractionsSpin(i); + AdvanceSingleSpin(i); + } } } else error->all(FLERR,"Illegal fix NVE/spin command"); @@ -357,29 +365,37 @@ void FixNVESpin::initial_integrate(int /*vflag*/) comm->forward_comm(); int i = stack_foot[j]; while (i >= 0) { - ComputeInteractionsSpin(i); - AdvanceSingleSpin(i); - i = forward_stacks[i]; + if (mask[i] & groupbit) { + ComputeInteractionsSpin(i); + AdvanceSingleSpin(i); + i = forward_stacks[i]; + } } } for (int j = nsectors-1; j >= 0; j--) { // advance quarter s for nlocal comm->forward_comm(); int i = stack_head[j]; while (i >= 0) { - ComputeInteractionsSpin(i); - AdvanceSingleSpin(i); - i = backward_stacks[i]; + if (mask[i] & groupbit) { + ComputeInteractionsSpin(i); + AdvanceSingleSpin(i); + i = backward_stacks[i]; + } } } } else if (sector_flag == 0) { // serial seq. update comm->forward_comm(); // comm. positions of ghost atoms for (int i = 0; i < nlocal; i++){ // advance quarter s for nlocal-1 - ComputeInteractionsSpin(i); - AdvanceSingleSpin(i); + if (mask[i] & groupbit) { + ComputeInteractionsSpin(i); + AdvanceSingleSpin(i); + } } for (int i = nlocal-1; i >= 0; i--){ // advance quarter s for nlocal-1 - ComputeInteractionsSpin(i); - AdvanceSingleSpin(i); + if (mask[i] & groupbit) { + ComputeInteractionsSpin(i); + AdvanceSingleSpin(i); + } } } else error->all(FLERR,"Illegal fix NVE/spin command"); @@ -613,11 +629,11 @@ void FixNVESpin::AdvanceSingleSpin(int i) // renormalization (check if necessary) - //msq = g[0]*g[0] + g[1]*g[1] + g[2]*g[2]; - //scale = 1.0/sqrt(msq); - //sp[i][0] *= scale; - //sp[i][1] *= scale; - //sp[i][2] *= scale; + // msq = g[0]*g[0] + g[1]*g[1] + g[2]*g[2]; + // scale = 1.0/sqrt(msq); + // sp[i][0] *= scale; + // sp[i][1] *= scale; + // sp[i][2] *= scale; // comm. sp[i] to atoms with same tag (for serial algo) diff --git a/src/SPIN/min_spin.cpp b/src/SPIN/min_spin.cpp index 2bddc110e7..dda414ff97 100644 --- a/src/SPIN/min_spin.cpp +++ b/src/SPIN/min_spin.cpp @@ -287,12 +287,6 @@ void MinSpin::advance_spins(double dts) // renormalization (check if necessary) - msq = g[0]*g[0] + g[1]*g[1] + g[2]*g[2]; - scale = 1.0/sqrt(msq); - sp[i][0] *= scale; - sp[i][1] *= scale; - sp[i][2] *= scale; - // no comm. to atoms with same tag // because no need for simplecticity } diff --git a/src/USER-AWPMD/atom_vec_wavepacket.cpp b/src/USER-AWPMD/atom_vec_wavepacket.cpp index 7556dd2c8e..bffe49e6c5 100644 --- a/src/USER-AWPMD/atom_vec_wavepacket.cpp +++ b/src/USER-AWPMD/atom_vec_wavepacket.cpp @@ -27,6 +27,7 @@ #include "fix.h" #include "memory.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; @@ -915,20 +916,20 @@ void AtomVecWavepacket::data_atom(double *coord, imageint imagetmp, if (nlocal == nmax) grow(0); - tag[nlocal] = ATOTAGINT(values[0]); - type[nlocal] = atoi(values[1]); + tag[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp); + type[nlocal] = utils::inumeric(FLERR,values[1],true,lmp); if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes) error->one(FLERR,"Invalid atom type in Atoms section of data file"); - q[nlocal] = atof(values[2]); - spin[nlocal] = atoi(values[3]); - eradius[nlocal] = atof(values[4]); + q[nlocal] = utils::numeric(FLERR,values[2],true,lmp); + spin[nlocal] = utils::inumeric(FLERR,values[3],true,lmp); + eradius[nlocal] = utils::numeric(FLERR,values[4],true,lmp); if (eradius[nlocal] < 0.0) error->one(FLERR,"Invalid eradius in Atoms section of data file"); - etag[nlocal] = atoi(values[5]); - cs[2*nlocal] = atoi(values[6]); - cs[2*nlocal+1] = atof(values[7]); + etag[nlocal] = utils::inumeric(FLERR,values[5],true,lmp); + cs[2*nlocal] = utils::numeric(FLERR,values[6],true,lmp); + cs[2*nlocal+1] = utils::numeric(FLERR,values[7],true,lmp); x[nlocal][0] = coord[0]; x[nlocal][1] = coord[1]; @@ -952,15 +953,15 @@ void AtomVecWavepacket::data_atom(double *coord, imageint imagetmp, int AtomVecWavepacket::data_atom_hybrid(int nlocal, char **values) { - q[nlocal] = atof(values[0]); - spin[nlocal] = atoi(values[1]); - eradius[nlocal] = atof(values[2]); + q[nlocal] = utils::numeric(FLERR,values[0],true,lmp); + spin[nlocal] = utils::inumeric(FLERR,values[1],true,lmp); + eradius[nlocal] = utils::numeric(FLERR,values[2],true,lmp); if (eradius[nlocal] < 0.0) error->one(FLERR,"Invalid eradius in Atoms section of data file"); - etag[nlocal] = atoi(values[3]); - cs[2*nlocal] = atoi(values[4]); - cs[2*nlocal+1] = atof(values[5]); + etag[nlocal] = utils::inumeric(FLERR,values[3],true,lmp); + cs[2*nlocal] = utils::inumeric(FLERR,values[4],true,lmp); + cs[2*nlocal+1] = utils::numeric(FLERR,values[5],true,lmp); v[nlocal][0] = 0.0; v[nlocal][1] = 0.0; @@ -976,10 +977,10 @@ int AtomVecWavepacket::data_atom_hybrid(int nlocal, char **values) void AtomVecWavepacket::data_vel(int m, char **values) { - v[m][0] = atof(values[0]); - v[m][1] = atof(values[1]); - v[m][2] = atof(values[2]); - ervel[m] = atof(values[3]); + v[m][0] = utils::numeric(FLERR,values[0],true,lmp); + v[m][1] = utils::numeric(FLERR,values[1],true,lmp); + v[m][2] = utils::numeric(FLERR,values[2],true,lmp); + ervel[m] = utils::numeric(FLERR,values[3],true,lmp); } /* ---------------------------------------------------------------------- @@ -988,7 +989,7 @@ void AtomVecWavepacket::data_vel(int m, char **values) int AtomVecWavepacket::data_vel_hybrid(int m, char **values) { - ervel[m] = atof(values[0]); + ervel[m] = utils::numeric(FLERR,values[0],true,lmp); return 1; } diff --git a/src/USER-BOCS/compute_pressure_bocs.cpp b/src/USER-BOCS/compute_pressure_bocs.cpp index fc24efab4c..c43910ec6d 100644 --- a/src/USER-BOCS/compute_pressure_bocs.cpp +++ b/src/USER-BOCS/compute_pressure_bocs.cpp @@ -106,9 +106,9 @@ ComputePressureBocs::ComputePressureBocs(LAMMPS *lmp, int narg, char **arg) : if (keflag && id_temp == NULL) error->all(FLERR,"Compute pressure/bocs requires temperature ID " - "to include kinetic energy"); + "to include kinetic energy"); - vector = new double[6]; + vector = new double[size_vector]; nvirial = 0; vptr = NULL; } @@ -365,7 +365,7 @@ void ComputePressureBocs::compute_vector() if (force->kspace && kspace_virial && force->kspace->scalar_pressure_flag) error->all(FLERR,"Must use 'kspace_modify pressure/scalar no' for " - "tensor components with kspace_style msm"); + "tensor components with kspace_style msm"); // invoke temperature if it hasn't been already diff --git a/src/USER-CGDNA/Install.sh b/src/USER-CGDNA/Install.sh index a0721d5bde..fa62b0daf2 100755 --- a/src/USER-CGDNA/Install.sh +++ b/src/USER-CGDNA/Install.sh @@ -48,9 +48,7 @@ action pair_oxdna2_excv.h atom_vec_ellipsoid.h action pair_oxdna_hbond.cpp atom_vec_ellipsoid.h action pair_oxdna_hbond.h atom_vec_ellipsoid.h action pair_oxdna_stk.cpp atom_vec_ellipsoid.h -action pair_oxdna2_stk.cpp atom_vec_ellipsoid.h action pair_oxdna_stk.h atom_vec_ellipsoid.h -action pair_oxdna2_stk.h atom_vec_ellipsoid.h action pair_oxdna_xstk.cpp atom_vec_ellipsoid.h action pair_oxdna_xstk.h atom_vec_ellipsoid.h action pair_oxdna2_dh.cpp atom_vec_ellipsoid.h diff --git a/src/USER-CGDNA/README b/src/USER-CGDNA/README index 8e3f16372c..48d6178d13 100644 --- a/src/USER-CGDNA/README +++ b/src/USER-CGDNA/README @@ -73,7 +73,7 @@ pair_oxdna_xstk.cpp: cross-stacking interaction between nucleotides pair_oxdna_coaxstk.cpp: coaxial stacking interaction between nucleotides -pair_oxdna2_excv.cpp, pair_oxdna2_stk.cpp, pair_oxdna2_coaxstk.cpp: +pair_oxdna2_excv.cpp, pair_oxdna2_coaxstk.cpp: corresponding pair styles in oxDNA2 (see [3]) pair_oxdna2_dh.cpp: Debye-Hueckel electrostatic interaction between backbone diff --git a/src/USER-CGDNA/bond_oxdna2_fene.cpp b/src/USER-CGDNA/bond_oxdna2_fene.cpp index 39cbb04f88..557d62aac6 100644 --- a/src/USER-CGDNA/bond_oxdna2_fene.cpp +++ b/src/USER-CGDNA/bond_oxdna2_fene.cpp @@ -37,8 +37,8 @@ BondOxdna2Fene::~BondOxdna2Fene() /* ---------------------------------------------------------------------- compute vector COM-sugar-phosphate backbone interaction site in oxDNA2 ------------------------------------------------------------------------- */ -void BondOxdna2Fene::compute_interaction_sites(double e1[3], - double e2[3], double r[3]) +void BondOxdna2Fene::compute_interaction_sites(double e1[3], double e2[3], + double /*e3*/[3], double r[3]) { double d_cs_x=-0.34, d_cs_y=+0.3408; diff --git a/src/USER-CGDNA/bond_oxdna2_fene.h b/src/USER-CGDNA/bond_oxdna2_fene.h index 0654c37a9c..4bcce337ed 100644 --- a/src/USER-CGDNA/bond_oxdna2_fene.h +++ b/src/USER-CGDNA/bond_oxdna2_fene.h @@ -28,7 +28,8 @@ class BondOxdna2Fene : public BondOxdnaFene { public: BondOxdna2Fene(class LAMMPS *); virtual ~BondOxdna2Fene(); - virtual void compute_interaction_sites(double *, double *, double *); + virtual void compute_interaction_sites(double *, double *, double *, + double *); }; } diff --git a/src/USER-CGDNA/bond_oxdna_fene.cpp b/src/USER-CGDNA/bond_oxdna_fene.cpp index 8271668e3f..9d6453f5a8 100644 --- a/src/USER-CGDNA/bond_oxdna_fene.cpp +++ b/src/USER-CGDNA/bond_oxdna_fene.cpp @@ -55,8 +55,8 @@ BondOxdnaFene::~BondOxdnaFene() /* ---------------------------------------------------------------------- compute vector COM-sugar-phosphate backbone interaction site in oxDNA ------------------------------------------------------------------------- */ -void BondOxdnaFene::compute_interaction_sites(double e1[3], - double /*e2*/[3], double r[3]) +void BondOxdnaFene::compute_interaction_sites(double e1[3], double /*e2*/[3], + double /*e3*/[3], double r[3]) { double d_cs=-0.4; @@ -66,6 +66,90 @@ void BondOxdnaFene::compute_interaction_sites(double e1[3], } +/* ---------------------------------------------------------------------- + tally energy and virial into global and per-atom accumulators +------------------------------------------------------------------------- */ + +void BondOxdnaFene::ev_tally_xyz(int i, int j, int nlocal, int newton_bond, + double ebond, + double fx, double fy, double fz, + double delx, double dely, double delz) +{ + double ebondhalf,v[6]; + + if (eflag_either) { + if (eflag_global) { + if (newton_bond) energy += ebond; + else { + ebondhalf = 0.5*ebond; + if (i < nlocal) energy += ebondhalf; + if (j < nlocal) energy += ebondhalf; + } + } + if (eflag_atom) { + ebondhalf = 0.5*ebond; + if (newton_bond || i < nlocal) eatom[i] += ebondhalf; + if (newton_bond || j < nlocal) eatom[j] += ebondhalf; + } + } + + if (vflag_either) { + v[0] = delx*fx; + v[1] = dely*fy; + v[2] = delz*fz; + v[3] = delx*fy; + v[4] = delx*fz; + v[5] = dely*fz; + + if (vflag_global) { + if (newton_bond) { + virial[0] += v[0]; + virial[1] += v[1]; + virial[2] += v[2]; + virial[3] += v[3]; + virial[4] += v[4]; + virial[5] += v[5]; + } else { + if (i < nlocal) { + virial[0] += 0.5*v[0]; + virial[1] += 0.5*v[1]; + virial[2] += 0.5*v[2]; + virial[3] += 0.5*v[3]; + virial[4] += 0.5*v[4]; + virial[5] += 0.5*v[5]; + } + if (j < nlocal) { + virial[0] += 0.5*v[0]; + virial[1] += 0.5*v[1]; + virial[2] += 0.5*v[2]; + virial[3] += 0.5*v[3]; + virial[4] += 0.5*v[4]; + virial[5] += 0.5*v[5]; + } + } + } + + if (vflag_atom) { + if (newton_bond || i < nlocal) { + vatom[i][0] += 0.5*v[0]; + vatom[i][1] += 0.5*v[1]; + vatom[i][2] += 0.5*v[2]; + vatom[i][3] += 0.5*v[3]; + vatom[i][4] += 0.5*v[4]; + vatom[i][5] += 0.5*v[5]; + } + if (newton_bond || j < nlocal) { + vatom[j][0] += 0.5*v[0]; + vatom[j][1] += 0.5*v[1]; + vatom[j][2] += 0.5*v[2]; + vatom[j][3] += 0.5*v[3]; + vatom[j][4] += 0.5*v[4]; + vatom[j][5] += 0.5*v[5]; + } + } + } +} + /* ---------------------------------------------------------------------- compute function for oxDNA FENE-bond interaction s=sugar-phosphate backbone site, b=base site, st=stacking site @@ -112,8 +196,8 @@ void BondOxdnaFene::compute(int eflag, int vflag) MathExtra::q_to_exyz(qb,bx,by,bz); // vector COM-backbone site a and b - compute_interaction_sites(ax,ay,ra_cs); - compute_interaction_sites(bx,by,rb_cs); + compute_interaction_sites(ax,ay,az,ra_cs); + compute_interaction_sites(bx,by,bz,rb_cs); // vector backbone site b to a delr[0] = x[a][0] + ra_cs[0] - x[b][0] - rb_cs[0]; @@ -182,7 +266,11 @@ void BondOxdnaFene::compute(int eflag, int vflag) } // increment energy and virial - if (evflag) ev_tally(a,b,nlocal,newton_bond,ebond,fbond,delr[0],delr[1],delr[2]); + // NOTE: The virial is calculated on the 'molecular' basis. + // (see G. Ciccotti and J.P. Ryckaert, Comp. Phys. Rep. 4, 345-392 (1986)) + + if (evflag) ev_tally_xyz(a,b,nlocal,newton_bond,ebond, + delf[0],delf[1],delf[2],x[a][0]-x[b][0],x[a][1]-x[b][1],x[a][2]-x[b][2]); } diff --git a/src/USER-CGDNA/bond_oxdna_fene.h b/src/USER-CGDNA/bond_oxdna_fene.h index 318ac31fc6..0c702d719a 100644 --- a/src/USER-CGDNA/bond_oxdna_fene.h +++ b/src/USER-CGDNA/bond_oxdna_fene.h @@ -28,7 +28,8 @@ class BondOxdnaFene : public Bond { public: BondOxdnaFene(class LAMMPS *); virtual ~BondOxdnaFene(); - virtual void compute_interaction_sites(double *, double *, double *); + virtual void compute_interaction_sites(double *, double *, double *, + double *); virtual void compute(int, int); void coeff(int, char **); void init_style(); @@ -42,6 +43,7 @@ class BondOxdnaFene : public Bond { double *k,*Delta,*r0; // FENE void allocate(); + void ev_tally_xyz(int, int, int, int, double, double, double, double, double, double, double); }; } diff --git a/src/USER-CGDNA/pair_oxdna2_coaxstk.cpp b/src/USER-CGDNA/pair_oxdna2_coaxstk.cpp index dfea97f0bf..4fde5e37b4 100644 --- a/src/USER-CGDNA/pair_oxdna2_coaxstk.cpp +++ b/src/USER-CGDNA/pair_oxdna2_coaxstk.cpp @@ -383,7 +383,11 @@ void PairOxdna2Coaxstk::compute(int eflag, int vflag) } // 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]); + // NOTE: The virial is calculated on the 'molecular' basis. + // (see G. Ciccotti and J.P. Ryckaert, Comp. Phys. Rep. 4, 345-392 (1986)) + + if (evflag) ev_tally_xyz(a,b,nlocal,newton_pair,evdwl,0.0, + delf[0],delf[1],delf[2],x[a][0]-x[b][0],x[a][1]-x[b][1],x[a][2]-x[b][2]); // pure torques not expressible as r x f diff --git a/src/USER-CGDNA/pair_oxdna2_dh.cpp b/src/USER-CGDNA/pair_oxdna2_dh.cpp index b4afad12db..ca5f44b815 100644 --- a/src/USER-CGDNA/pair_oxdna2_dh.cpp +++ b/src/USER-CGDNA/pair_oxdna2_dh.cpp @@ -223,10 +223,14 @@ void PairOxdna2Dh::compute(int eflag, int vflag) } - // increment energy and virial - if (evflag) ev_tally(a,b,nlocal,newton_pair, - evdwl,0.0,fpair,delr[0],delr[1],delr[2]); + // increment energy and virial + // NOTE: The virial is calculated on the 'molecular' basis. + // (see G. Ciccotti and J.P. Ryckaert, Comp. Phys. Rep. 4, 345-392 (1986)) + + if (evflag) ev_tally_xyz(a,b,nlocal,newton_pair,evdwl,0.0, + delf[0],delf[1],delf[2],x[a][0]-x[b][0],x[a][1]-x[b][1],x[a][2]-x[b][2]); + } } diff --git a/src/USER-CGDNA/pair_oxdna2_excv.cpp b/src/USER-CGDNA/pair_oxdna2_excv.cpp index 4329fbe071..f2fb77b3b2 100644 --- a/src/USER-CGDNA/pair_oxdna2_excv.cpp +++ b/src/USER-CGDNA/pair_oxdna2_excv.cpp @@ -39,8 +39,8 @@ PairOxdna2Excv::~PairOxdna2Excv() /* ---------------------------------------------------------------------- compute vector COM-excluded volume interaction sites in oxDNA2 ------------------------------------------------------------------------- */ -void PairOxdna2Excv::compute_interaction_sites(double e1[3], - double e2[3], double rs[3], double rb[3]) +void PairOxdna2Excv::compute_interaction_sites(double e1[3], double e2[3], + double /*e3*/[3], double rs[3], double rb[3]) { double d_cs_x=-0.34, d_cs_y=+0.3408, d_cb=+0.4; diff --git a/src/USER-CGDNA/pair_oxdna2_excv.h b/src/USER-CGDNA/pair_oxdna2_excv.h index 33eacbed9c..d61317009b 100644 --- a/src/USER-CGDNA/pair_oxdna2_excv.h +++ b/src/USER-CGDNA/pair_oxdna2_excv.h @@ -28,7 +28,7 @@ class PairOxdna2Excv : public PairOxdnaExcv { public: PairOxdna2Excv(class LAMMPS *); virtual ~PairOxdna2Excv(); - virtual void compute_interaction_sites(double *, + virtual void compute_interaction_sites(double *, double *, double *, double *, double *); }; diff --git a/src/USER-CGDNA/pair_oxdna2_stk.cpp b/src/USER-CGDNA/pair_oxdna2_stk.cpp deleted file mode 100644 index f479572aa6..0000000000 --- a/src/USER-CGDNA/pair_oxdna2_stk.cpp +++ /dev/null @@ -1,50 +0,0 @@ -/* ---------------------------------------------------------------------- - 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 (University of Strathclyde, Glasgow) -------------------------------------------------------------------------- */ - -#include -#include -#include -#include -#include "pair_oxdna2_stk.h" - -using namespace LAMMPS_NS; - -/* ---------------------------------------------------------------------- */ - -PairOxdna2Stk::PairOxdna2Stk(LAMMPS *lmp) : PairOxdnaStk(lmp) -{ - -} - -/* ---------------------------------------------------------------------- */ - -PairOxdna2Stk::~PairOxdna2Stk() -{ - -} - -/* ---------------------------------------------------------------------- - return temperature dependent oxDNA2 stacking strength -------------------------------------------------------------------------- */ - -double PairOxdna2Stk::stacking_strength(double T) -{ - double eps; - - eps = 1.3523 + 2.6717 * T; - - return eps; -} diff --git a/src/USER-CGDNA/pair_oxdna2_stk.h b/src/USER-CGDNA/pair_oxdna2_stk.h deleted file mode 100644 index 7654e5db2f..0000000000 --- a/src/USER-CGDNA/pair_oxdna2_stk.h +++ /dev/null @@ -1,53 +0,0 @@ -/* -*- 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 PAIR_CLASS - -PairStyle(oxdna2/stk,PairOxdna2Stk) - -#else - -#ifndef LMP_PAIR_OXDNA2_STK_H -#define LMP_PAIR_OXDNA2_STK_H - -#include "pair_oxdna_stk.h" - -namespace LAMMPS_NS { - -class PairOxdna2Stk : public PairOxdnaStk { - public: - PairOxdna2Stk(class LAMMPS *); - virtual ~PairOxdna2Stk(); - - protected: - virtual double stacking_strength(double); -}; - -} - -#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_coaxstk.cpp b/src/USER-CGDNA/pair_oxdna_coaxstk.cpp index 6f3fa4fa4e..6b10117f91 100644 --- a/src/USER-CGDNA/pair_oxdna_coaxstk.cpp +++ b/src/USER-CGDNA/pair_oxdna_coaxstk.cpp @@ -450,7 +450,11 @@ void PairOxdnaCoaxstk::compute(int eflag, int vflag) } // 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]); + // NOTE: The virial is calculated on the 'molecular' basis. + // (see G. Ciccotti and J.P. Ryckaert, Comp. Phys. Rep. 4, 345-392 (1986)) + + if (evflag) ev_tally_xyz(a,b,nlocal,newton_pair,evdwl,0.0, + delf[0],delf[1],delf[2],x[a][0]-x[b][0],x[a][1]-x[b][1],x[a][2]-x[b][2]); // pure torques not expressible as r x f diff --git a/src/USER-CGDNA/pair_oxdna_excv.cpp b/src/USER-CGDNA/pair_oxdna_excv.cpp index 82af5ed1c7..ddfe32946c 100644 --- a/src/USER-CGDNA/pair_oxdna_excv.cpp +++ b/src/USER-CGDNA/pair_oxdna_excv.cpp @@ -91,8 +91,8 @@ PairOxdnaExcv::~PairOxdnaExcv() /* ---------------------------------------------------------------------- compute vector COM-excluded volume interaction sites in oxDNA ------------------------------------------------------------------------- */ -void PairOxdnaExcv::compute_interaction_sites(double e1[3], - double /*e2*/[3], double rs[3], double rb[3]) +void PairOxdnaExcv::compute_interaction_sites(double e1[3], double /*e2*/[3], + double /*e3*/[3], double rs[3], double rb[3]) { double d_cs=-0.4, d_cb=+0.4; @@ -162,7 +162,7 @@ void PairOxdnaExcv::compute(int eflag, int vflag) MathExtra::q_to_exyz(qa,ax,ay,az); // vector COM - backbone and base site a - compute_interaction_sites(ax,ay,ra_cs,ra_cb); + compute_interaction_sites(ax,ay,az,ra_cs,ra_cb); rtmp_s[0] = x[a][0] + ra_cs[0]; rtmp_s[1] = x[a][1] + ra_cs[1]; @@ -187,7 +187,7 @@ void PairOxdnaExcv::compute(int eflag, int vflag) MathExtra::q_to_exyz(qb,bx,by,bz); // vector COM - backbone and base site b - compute_interaction_sites(bx,by,rb_cs,rb_cb); + compute_interaction_sites(bx,by,bz,rb_cs,rb_cb); // vector backbone site b to a delr_ss[0] = rtmp_s[0] - (x[b][0] + rb_cs[0]); @@ -225,14 +225,17 @@ void PairOxdnaExcv::compute(int eflag, int vflag) 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; + // increment energy and virial + // NOTE: The virial is calculated on the 'molecular' basis. + // (see G. Ciccotti and J.P. Ryckaert, Comp. Phys. Rep. 4, 345-392 (1986)) + + if (evflag) ev_tally_xyz(a,b,nlocal,newton_pair,evdwl,0.0, + delf[0],delf[1],delf[2],x[a][0]-x[b][0],x[a][1]-x[b][1],x[a][2]-x[b][2]); + f[a][0] += delf[0]; f[a][1] += delf[1]; f[a][2] += delf[2]; @@ -259,21 +262,20 @@ void PairOxdnaExcv::compute(int eflag, int vflag) } - // 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; + // increment energy and virial + if (evflag) ev_tally_xyz(a,b,nlocal,newton_pair,evdwl,0.0, + delf[0],delf[1],delf[2],x[a][0]-x[b][0],x[a][1]-x[b][1],x[a][2]-x[b][2]); + f[a][0] += delf[0]; f[a][1] += delf[1]; f[a][2] += delf[2]; @@ -306,14 +308,14 @@ void PairOxdnaExcv::compute(int eflag, int vflag) 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; + // increment energy and virial + if (evflag) ev_tally_xyz(a,b,nlocal,newton_pair,evdwl,0.0, + delf[0],delf[1],delf[2],x[a][0]-x[b][0],x[a][1]-x[b][1],x[a][2]-x[b][2]); + f[a][0] += delf[0]; f[a][1] += delf[1]; f[a][2] += delf[2]; @@ -346,14 +348,14 @@ void PairOxdnaExcv::compute(int eflag, int vflag) 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; + // increment energy and virial + if (evflag) ev_tally_xyz(a,b,nlocal,newton_pair,evdwl,0.0, + delf[0],delf[1],delf[2],x[a][0]-x[b][0],x[a][1]-x[b][1],x[a][2]-x[b][2]); + f[a][0] += delf[0]; f[a][1] += delf[1]; f[a][2] += delf[2]; diff --git a/src/USER-CGDNA/pair_oxdna_excv.h b/src/USER-CGDNA/pair_oxdna_excv.h index 9cae6ac528..c80a112fec 100644 --- a/src/USER-CGDNA/pair_oxdna_excv.h +++ b/src/USER-CGDNA/pair_oxdna_excv.h @@ -28,7 +28,7 @@ class PairOxdnaExcv : public Pair { public: PairOxdnaExcv(class LAMMPS *); virtual ~PairOxdnaExcv(); - virtual void compute_interaction_sites(double *, double *, + virtual void compute_interaction_sites(double *, double *, double *, double *, double *); virtual void compute(int, int); void settings(int, char **); diff --git a/src/USER-CGDNA/pair_oxdna_hbond.cpp b/src/USER-CGDNA/pair_oxdna_hbond.cpp index 8cd28f10c8..03e83e1324 100644 --- a/src/USER-CGDNA/pair_oxdna_hbond.cpp +++ b/src/USER-CGDNA/pair_oxdna_hbond.cpp @@ -410,7 +410,11 @@ void PairOxdnaHbond::compute(int eflag, int vflag) } // 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]); + // NOTE: The virial is calculated on the 'molecular' basis. + // (see G. Ciccotti and J.P. Ryckaert, Comp. Phys. Rep. 4, 345-392 (1986)) + + if (evflag) ev_tally_xyz(a,b,nlocal,newton_pair,evdwl,0.0, + delf[0],delf[1],delf[2],x[a][0]-x[b][0],x[a][1]-x[b][1],x[a][2]-x[b][2]); // pure torques not expressible as r x f diff --git a/src/USER-CGDNA/pair_oxdna_stk.cpp b/src/USER-CGDNA/pair_oxdna_stk.cpp index 93c65979ac..3c7a3f05bc 100644 --- a/src/USER-CGDNA/pair_oxdna_stk.cpp +++ b/src/USER-CGDNA/pair_oxdna_stk.cpp @@ -106,6 +106,94 @@ PairOxdnaStk::~PairOxdnaStk() } } +/* ---------------------------------------------------------------------- + tally energy and virial into global and per-atom accumulators + + NOTE: Although this is a pair style interaction, the algorithm below + follows the virial incrementation of the bond style. This is because + the bond topology is used in the main compute loop. +------------------------------------------------------------------------- */ + +void PairOxdnaStk::ev_tally_xyz(int i, int j, int nlocal, int newton_bond, + double evdwl, + double fx, double fy, double fz, + double delx, double dely, double delz) +{ + double evdwlhalf,v[6]; + + if (eflag_either) { + if (eflag_global) { + if (newton_bond) eng_vdwl += evdwl; + else { + evdwlhalf = 0.5*evdwl; + if (i < nlocal) eng_vdwl += evdwlhalf; + if (j < nlocal) eng_vdwl += evdwlhalf; + } + } + if (eflag_atom) { + evdwlhalf = 0.5*evdwl; + if (newton_bond || i < nlocal) eatom[i] += evdwlhalf; + if (newton_bond || j < nlocal) eatom[j] += evdwlhalf; + } + } + + if (vflag_either) { + v[0] = delx*fx; + v[1] = dely*fy; + v[2] = delz*fz; + v[3] = delx*fy; + v[4] = delx*fz; + v[5] = dely*fz; + + if (vflag_global) { + if (newton_bond) { + virial[0] += v[0]; + virial[1] += v[1]; + virial[2] += v[2]; + virial[3] += v[3]; + virial[4] += v[4]; + virial[5] += v[5]; + } else { + if (i < nlocal) { + virial[0] += 0.5*v[0]; + virial[1] += 0.5*v[1]; + virial[2] += 0.5*v[2]; + virial[3] += 0.5*v[3]; + virial[4] += 0.5*v[4]; + virial[5] += 0.5*v[5]; + } + if (j < nlocal) { + virial[0] += 0.5*v[0]; + virial[1] += 0.5*v[1]; + virial[2] += 0.5*v[2]; + virial[3] += 0.5*v[3]; + virial[4] += 0.5*v[4]; + virial[5] += 0.5*v[5]; + } + } + } + + if (vflag_atom) { + if (newton_bond || i < nlocal) { + vatom[i][0] += 0.5*v[0]; + vatom[i][1] += 0.5*v[1]; + vatom[i][2] += 0.5*v[2]; + vatom[i][3] += 0.5*v[3]; + vatom[i][4] += 0.5*v[4]; + vatom[i][5] += 0.5*v[5]; + } + if (newton_bond || j < nlocal) { + vatom[j][0] += 0.5*v[0]; + vatom[j][1] += 0.5*v[1]; + vatom[j][2] += 0.5*v[2]; + vatom[j][3] += 0.5*v[3]; + vatom[j][4] += 0.5*v[4]; + vatom[j][5] += 0.5*v[5]; + } + } + } +} + /* ---------------------------------------------------------------------- compute function for oxDNA pair interactions s=sugar-phosphate backbone site, b=base site, st=stacking site @@ -295,9 +383,6 @@ void PairOxdnaStk::compute(int eflag, int vflag) // 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]); @@ -366,7 +451,7 @@ void PairOxdnaStk::compute(int eflag, int vflag) } - // increment forces, torques and virial + // increment forces and torques if (newton_bond || a < nlocal) { @@ -402,7 +487,12 @@ void PairOxdnaStk::compute(int eflag, int vflag) } - if (evflag) ev_tally(a,b,nlocal,newton_bond,0.0,0.0,fpair,delr_st[0],delr_st[1],delr_st[2]); + // increment energy and virial + // NOTE: The virial is calculated on the 'molecular' basis. + // (see G. Ciccotti and J.P. Ryckaert, Comp. Phys. Rep. 4, 345-392 (1986)) + + if (evflag) ev_tally_xyz(a,b,nlocal,newton_bond,evdwl, + delf[0],delf[1],delf[2],x[a][0]-x[b][0],x[a][1]-x[b][1],x[a][2]-x[b][2]); // force, torque and virial contribution for forces between backbone sites @@ -444,7 +534,7 @@ void PairOxdnaStk::compute(int eflag, int vflag) } - // increment forces, torques and virial + // increment forces and torques if (newton_bond || a < nlocal) { @@ -480,8 +570,9 @@ void PairOxdnaStk::compute(int eflag, int vflag) } - if (evflag) ev_tally(a,b,nlocal,newton_bond,0.0,0.0,fpair,delr_ss[0],delr_ss[1],delr_ss[2]); - + // increment virial only + if (evflag) ev_tally_xyz(a,b,nlocal,newton_bond,0.0, + delf[0],delf[1],delf[2],x[a][0]-x[b][0],x[a][1]-x[b][1],x[a][2]-x[b][2]); // pure torques not expressible as r x f @@ -656,11 +747,11 @@ void PairOxdnaStk::settings(int narg, char **/*arg*/) return temperature dependent oxDNA stacking strength ------------------------------------------------------------------------- */ -double PairOxdnaStk::stacking_strength(double T) +double PairOxdnaStk::stacking_strength(double xi_st, double kappa_st, double T) { double eps; - eps = 1.3448 + 2.6568 * T; + eps = xi_st + kappa_st * T; return eps; } @@ -673,7 +764,7 @@ void PairOxdnaStk::coeff(int narg, char **arg) { int count; - if (narg != 22) error->all(FLERR,"Incorrect args for pair coefficients in oxdna/stk"); + if (narg != 24) error->all(FLERR,"Incorrect args for pair coefficients in oxdna/stk"); if (!allocated) allocate(); int ilo,ihi,jlo,jhi; @@ -683,7 +774,7 @@ void PairOxdnaStk::coeff(int narg, char **arg) // stacking interaction count = 0; - double T, epsilon_st_one, a_st_one, b_st_lo_one, b_st_hi_one; + double T, epsilon_st_one, xi_st_one, kappa_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; @@ -706,27 +797,29 @@ void PairOxdnaStk::coeff(int narg, char **arg) if (strcmp(arg[2],"seqdep") == 0) seqdepflag = 1; T = force->numeric(FLERR,arg[3]); - epsilon_st_one = stacking_strength(T); + xi_st_one = force->numeric(FLERR,arg[4]); + kappa_st_one = force->numeric(FLERR,arg[5]); + epsilon_st_one = stacking_strength(xi_st_one, kappa_st_one, T); - a_st_one = force->numeric(FLERR,arg[4]); - cut_st_0_one = force->numeric(FLERR,arg[5]); - cut_st_c_one = force->numeric(FLERR,arg[6]); - cut_st_lo_one = force->numeric(FLERR,arg[7]); - cut_st_hi_one = force->numeric(FLERR,arg[8]); + a_st_one = force->numeric(FLERR,arg[6]); + cut_st_0_one = force->numeric(FLERR,arg[7]); + cut_st_c_one = force->numeric(FLERR,arg[8]); + cut_st_lo_one = force->numeric(FLERR,arg[9]); + cut_st_hi_one = force->numeric(FLERR,arg[10]); - a_st4_one = force->numeric(FLERR,arg[9]); - theta_st4_0_one = force->numeric(FLERR,arg[10]); - dtheta_st4_ast_one = force->numeric(FLERR,arg[11]); - a_st5_one = force->numeric(FLERR,arg[12]); - theta_st5_0_one = force->numeric(FLERR,arg[13]); - dtheta_st5_ast_one = force->numeric(FLERR,arg[14]); - a_st6_one = force->numeric(FLERR,arg[15]); - theta_st6_0_one = force->numeric(FLERR,arg[16]); - dtheta_st6_ast_one = force->numeric(FLERR,arg[17]); - a_st1_one = force->numeric(FLERR,arg[18]); - cosphi_st1_ast_one = force->numeric(FLERR,arg[19]); - a_st2_one = force->numeric(FLERR,arg[20]); - cosphi_st2_ast_one = force->numeric(FLERR,arg[21]); + a_st4_one = force->numeric(FLERR,arg[11]); + theta_st4_0_one = force->numeric(FLERR,arg[12]); + dtheta_st4_ast_one = force->numeric(FLERR,arg[13]); + a_st5_one = force->numeric(FLERR,arg[14]); + theta_st5_0_one = force->numeric(FLERR,arg[15]); + dtheta_st5_ast_one = force->numeric(FLERR,arg[16]); + a_st6_one = force->numeric(FLERR,arg[17]); + theta_st6_0_one = force->numeric(FLERR,arg[18]); + dtheta_st6_ast_one = force->numeric(FLERR,arg[19]); + a_st1_one = force->numeric(FLERR,arg[20]); + cosphi_st1_ast_one = force->numeric(FLERR,arg[21]); + a_st2_one = force->numeric(FLERR,arg[22]); + cosphi_st2_ast_one = force->numeric(FLERR,arg[23]); 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))* diff --git a/src/USER-CGDNA/pair_oxdna_stk.h b/src/USER-CGDNA/pair_oxdna_stk.h index 74a9a6bf68..581e87f4b2 100644 --- a/src/USER-CGDNA/pair_oxdna_stk.h +++ b/src/USER-CGDNA/pair_oxdna_stk.h @@ -14,6 +14,7 @@ #ifdef PAIR_CLASS PairStyle(oxdna/stk,PairOxdnaStk) +PairStyle(oxdna2/stk,PairOxdnaStk) #else @@ -44,7 +45,7 @@ class PairOxdnaStk : public Pair { protected: // stacking interaction - virtual double stacking_strength(double); + double stacking_strength(double, double, double); 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; @@ -61,6 +62,7 @@ class PairOxdnaStk : public Pair { int seqdepflag; virtual void allocate(); + void ev_tally_xyz(int, int, int, int, double, double, double, double, double, double, double); }; } diff --git a/src/USER-CGDNA/pair_oxdna_xstk.cpp b/src/USER-CGDNA/pair_oxdna_xstk.cpp index 1365d0d2b2..d5248937ca 100644 --- a/src/USER-CGDNA/pair_oxdna_xstk.cpp +++ b/src/USER-CGDNA/pair_oxdna_xstk.cpp @@ -422,7 +422,11 @@ void PairOxdnaXstk::compute(int eflag, int vflag) } // 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]); + // NOTE: The virial is calculated on the 'molecular' basis. + // (see G. Ciccotti and J.P. Ryckaert, Comp. Phys. Rep. 4, 345-392 (1986)) + + if (evflag) ev_tally_xyz(a,b,nlocal,newton_pair,evdwl,0.0, + delf[0],delf[1],delf[2],x[a][0]-x[b][0],x[a][1]-x[b][1],x[a][2]-x[b][2]); // pure torques not expressible as r x f diff --git a/src/USER-DPD/atom_vec_dpd.cpp b/src/USER-DPD/atom_vec_dpd.cpp index 4cf6356100..de673caec0 100644 --- a/src/USER-DPD/atom_vec_dpd.cpp +++ b/src/USER-DPD/atom_vec_dpd.cpp @@ -20,10 +20,12 @@ #include "atom.h" #include "comm.h" #include "domain.h" +#include "force.h" #include "modify.h" #include "fix.h" #include "memory.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; @@ -813,12 +815,12 @@ void AtomVecDPD::data_atom(double *coord, tagint imagetmp, char **values) int nlocal = atom->nlocal; if (nlocal == nmax) grow(0); - tag[nlocal] = ATOTAGINT(values[0]); - type[nlocal] = atoi(values[1]); + tag[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp); + type[nlocal] = utils::inumeric(FLERR,values[1],true,lmp); if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes) error->one(FLERR,"Invalid atom type in Atoms section of data file"); - dpdTheta[nlocal] = atof(values[2]); + dpdTheta[nlocal] = utils::numeric(FLERR,values[2],true,lmp); if (dpdTheta[nlocal] <= 0) error->one(FLERR,"Internal temperature in Atoms section of date file must be > zero"); @@ -850,7 +852,7 @@ void AtomVecDPD::data_atom(double *coord, tagint imagetmp, char **values) int AtomVecDPD::data_atom_hybrid(int nlocal, char **values) { - dpdTheta[nlocal] = atof(values[0]); + dpdTheta[nlocal] = utils::numeric(FLERR,values[0],true,lmp); return 1; } diff --git a/src/USER-DRUDE/compute_temp_drude.cpp b/src/USER-DRUDE/compute_temp_drude.cpp index 27b525c07d..4830e950d0 100644 --- a/src/USER-DRUDE/compute_temp_drude.cpp +++ b/src/USER-DRUDE/compute_temp_drude.cpp @@ -46,7 +46,7 @@ ComputeTempDrude::ComputeTempDrude(LAMMPS *lmp, int narg, char **arg) : extlist[2] = extlist[3] = extlist[4] = extlist[5] = 1; tempflag = 0; // because does not compute a single temperature (scalar and vector) - vector = new double[6]; + vector = new double[size_vector]; fix_drude = NULL; id_temp = NULL; temperature = NULL; diff --git a/src/USER-EFF/atom_vec_electron.cpp b/src/USER-EFF/atom_vec_electron.cpp index 1bc5387c9e..cf4555f02e 100644 --- a/src/USER-EFF/atom_vec_electron.cpp +++ b/src/USER-EFF/atom_vec_electron.cpp @@ -28,6 +28,7 @@ #include "citeme.h" #include "memory.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; @@ -798,16 +799,16 @@ void AtomVecElectron::data_atom(double *coord, imageint imagetmp, char **values) if (nlocal == nmax) grow(0); - tag[nlocal] = ATOTAGINT(values[0]); - type[nlocal] = atoi(values[1]); + tag[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp); + type[nlocal] = utils::inumeric(FLERR,values[1],true,lmp); if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes) error->one(FLERR,"Invalid atom type in Atoms section of data file"); - q[nlocal] = atof(values[2]); - spin[nlocal] = atoi(values[3]); + q[nlocal] = utils::numeric(FLERR,values[2],true,lmp); + spin[nlocal] = utils::inumeric(FLERR,values[3],true,lmp); if (spin[nlocal] == 3) atom->ecp_flag = 1; - eradius[nlocal] = atof(values[4]); + eradius[nlocal] = utils::numeric(FLERR,values[4],true,lmp); x[nlocal][0] = coord[0]; x[nlocal][1] = coord[1]; @@ -831,9 +832,9 @@ void AtomVecElectron::data_atom(double *coord, imageint imagetmp, char **values) int AtomVecElectron::data_atom_hybrid(int nlocal, char **values) { - q[nlocal] = atof(values[0]); - spin[nlocal] = atoi(values[1]); - eradius[nlocal] = atof(values[2]); + q[nlocal] = utils::numeric(FLERR,values[0],true,lmp); + spin[nlocal] = utils::inumeric(FLERR,values[1],true,lmp); + eradius[nlocal] = utils::numeric(FLERR,values[2],true,lmp); if (eradius[nlocal] < 0.0) error->one(FLERR,"Invalid eradius in Atoms section of data file"); @@ -851,10 +852,10 @@ int AtomVecElectron::data_atom_hybrid(int nlocal, char **values) void AtomVecElectron::data_vel(int m, char **values) { - v[m][0] = atof(values[0]); - v[m][1] = atof(values[1]); - v[m][2] = atof(values[2]); - ervel[m] = atof(values[3]); + v[m][0] = utils::numeric(FLERR,values[0],true,lmp); + v[m][1] = utils::numeric(FLERR,values[1],true,lmp); + v[m][2] = utils::numeric(FLERR,values[2],true,lmp); + ervel[m] = utils::numeric(FLERR,values[3],true,lmp); } /* ---------------------------------------------------------------------- @@ -863,7 +864,7 @@ void AtomVecElectron::data_vel(int m, char **values) int AtomVecElectron::data_vel_hybrid(int m, char **values) { - ervel[m] = atof(values[0]); + ervel[m] = utils::numeric(FLERR,values[0],true,lmp); return 1; } diff --git a/src/USER-EFF/compute_temp_deform_eff.cpp b/src/USER-EFF/compute_temp_deform_eff.cpp index 23abb4f99d..621eff210f 100644 --- a/src/USER-EFF/compute_temp_deform_eff.cpp +++ b/src/USER-EFF/compute_temp_deform_eff.cpp @@ -54,7 +54,7 @@ ComputeTempDeformEff::ComputeTempDeformEff(LAMMPS *lmp, int narg, char **arg) : maxbias = 0; vbiasall = NULL; - vector = new double[6]; + vector = new double[size_vector]; } /* ---------------------------------------------------------------------- */ diff --git a/src/USER-EFF/compute_temp_region_eff.cpp b/src/USER-EFF/compute_temp_region_eff.cpp index 659bdfca5e..8cab690367 100644 --- a/src/USER-EFF/compute_temp_region_eff.cpp +++ b/src/USER-EFF/compute_temp_region_eff.cpp @@ -58,7 +58,7 @@ ComputeTempRegionEff::ComputeTempRegionEff(LAMMPS *lmp, int narg, char **arg) : maxbias = 0; vbiasall = NULL; - vector = new double[6]; + vector = new double[size_vector]; } /* ---------------------------------------------------------------------- */ diff --git a/src/USER-FEP/compute_fep.cpp b/src/USER-FEP/compute_fep.cpp index 0e5f164f88..dc0b71e71b 100644 --- a/src/USER-FEP/compute_fep.cpp +++ b/src/USER-FEP/compute_fep.cpp @@ -53,7 +53,7 @@ ComputeFEP::ComputeFEP(LAMMPS *lmp, int narg, char **arg) : size_vector = 3; extvector = 0; - vector = new double[3]; + vector = new double[size_vector]; fepinitflag = 0; // avoid init to run entirely when called by write_data diff --git a/src/USER-INTEL/fix_nh_intel.cpp b/src/USER-INTEL/fix_nh_intel.cpp index bf4764f104..a072e823a4 100644 --- a/src/USER-INTEL/fix_nh_intel.cpp +++ b/src/USER-INTEL/fix_nh_intel.cpp @@ -335,7 +335,7 @@ void FixNHIntel::reset_dt() if (nlocal > _nlocal_max) { if (_nlocal_max) memory->destroy(_dtfm); _nlocal_max = static_cast(1.20 * nlocal); - memory->create(_dtfm, _nlocal_max * 3, "fix_nve_intel:dtfm"); + memory->create(_dtfm, _nlocal_max * 3, "fix_nh_intel:dtfm"); } _nlocal3 = nlocal * 3; diff --git a/src/USER-INTEL/fix_nve_intel.cpp b/src/USER-INTEL/fix_nve_intel.cpp index 7dee31d2f4..f5d0513b65 100644 --- a/src/USER-INTEL/fix_nve_intel.cpp +++ b/src/USER-INTEL/fix_nve_intel.cpp @@ -75,6 +75,7 @@ void FixNVEIntel::initial_integrate(int /*vflag*/) x[i] += dtv * v[i]; } } else if (igroup == 0) { + if (neighbor->ago == 0) reset_dt(); #if defined(LMP_SIMD_COMPILER) #pragma vector aligned #pragma simd @@ -84,6 +85,7 @@ void FixNVEIntel::initial_integrate(int /*vflag*/) x[i] += dtv * v[i]; } } else { + if (neighbor->ago == 0) reset_dt(); #if defined(LMP_SIMD_COMPILER) #pragma vector aligned #pragma simd @@ -114,6 +116,15 @@ void FixNVEIntel::final_integrate() #endif for (int i = 0; i < _nlocal3; i++) v[i] += dtfm * f[i]; + } else if (igroup == 0) { + if (neighbor->ago == 0) reset_dt(); + #if defined(LMP_SIMD_COMPILER) + #pragma vector aligned + #pragma simd + #endif + for (int i = 0; i < _nlocal3; i++) { + v[i] += _dtfm[i] * f[i]; + } } else { if (neighbor->ago == 0) reset_dt(); #if defined(LMP_SIMD_COMPILER) diff --git a/src/USER-MEAMC/meam.h b/src/USER-MEAMC/meam.h index 42fd722e01..ff9027dfb3 100644 --- a/src/USER-MEAMC/meam.h +++ b/src/USER-MEAMC/meam.h @@ -93,8 +93,9 @@ private: int augt1, ialloy, mix_ref_t, erose_form; int emb_lin_neg, bkgd_dyn; double gsmooth_factor; - int vind2D[3][3], vind3D[3][3][3]; - int v2D[6], v3D[10]; + + int vind2D[3][3], vind3D[3][3][3]; // x-y-z to Voigt-like index + int v2D[6], v3D[10]; // multiplicity of Voigt index (i.e. [1] -> xy+yx = 2 int nr, nrar; double dr, rdrar; @@ -121,6 +122,7 @@ protected: else if (xi <= 0.0) return 0.0; else { + // ( 1.d0 - (1.d0 - xi)**4 )**2, but with better codegen a = 1.0 - xi; a *= a; a *= a; a = 1.0 - a; @@ -187,6 +189,7 @@ protected: double G_gam(const double gamma, const int ibar, int &errorflag) const; double dG_gam(const double gamma, const int ibar, double &dG) const; static double zbl(const double r, const int z1, const int z2); + double embedding(const double A, const double Ec, const double rhobar, double& dF) const; static double erose(const double r, const double re, const double alpha, const double Ec, const double repuls, const double attrac, const int form); static void get_shpfcn(const lattice_t latt, double (&s)[3]); diff --git a/src/USER-MEAMC/meam_dens_final.cpp b/src/USER-MEAMC/meam_dens_final.cpp index 2be215c282..c55b1b45c4 100644 --- a/src/USER-MEAMC/meam_dens_final.cpp +++ b/src/USER-MEAMC/meam_dens_final.cpp @@ -10,7 +10,7 @@ MEAM::meam_dens_final(int nlocal, int eflag_either, int eflag_global, int eflag_ int i, elti; int m; double rhob, G, dG, Gbar, dGbar, gam, shp[3], Z; - double B, denom, rho_bkgd; + double denom, rho_bkgd, Fl; // Complete the calculation of density @@ -111,35 +111,14 @@ MEAM::meam_dens_final(int nlocal, int eflag_either, int eflag_global, int eflag_ dgamma3[i] = 0.0; } - B = this->A_meam[elti] * this->Ec_meam[elti][elti]; + Fl = embedding(this->A_meam[elti], this->Ec_meam[elti][elti], rhob, frhop[i]); - if (!iszero(rhob)) { - if (this->emb_lin_neg == 1 && rhob <= 0) { - frhop[i] = -B; - } else { - frhop[i] = B * (log(rhob) + 1.0); + if (eflag_either != 0) { + if (eflag_global != 0) { + *eng_vdwl = *eng_vdwl + Fl; } - if (eflag_either != 0) { - if (eflag_global != 0) { - if (this->emb_lin_neg == 1 && rhob <= 0) { - *eng_vdwl = *eng_vdwl - B * rhob; - } else { - *eng_vdwl = *eng_vdwl + B * rhob * log(rhob); - } - } - if (eflag_atom != 0) { - if (this->emb_lin_neg == 1 && rhob <= 0) { - eatom[i] = eatom[i] - B * rhob; - } else { - eatom[i] = eatom[i] + B * rhob * log(rhob); - } - } - } - } else { - if (this->emb_lin_neg == 1) { - frhop[i] = -B; - } else { - frhop[i] = B; + if (eflag_atom != 0) { + eatom[i] = eatom[i] + Fl; } } } diff --git a/src/USER-MEAMC/meam_dens_init.cpp b/src/USER-MEAMC/meam_dens_init.cpp index 0aa71125c8..3bb9328142 100644 --- a/src/USER-MEAMC/meam_dens_init.cpp +++ b/src/USER-MEAMC/meam_dens_init.cpp @@ -127,23 +127,80 @@ MEAM::getscreen(int i, double* scrfcn, double* dscrfcn, double* fcpair, double** delyij = yjtmp - yitmp; delzij = zjtmp - zitmp; rij2 = delxij * delxij + delyij * delyij + delzij * delzij; - rij = sqrt(rij2); + + if (rij2 > this->cutforcesq) { + dscrfcn[jn] = 0.0; + scrfcn[jn] = 0.0; + fcpair[jn] = 0.0; + continue; + } const double rbound = this->ebound_meam[elti][eltj] * rij2; - if (rij > this->rc_meam) { - fcij = 0.0; - dfcij = 0.0; - sij = 0.0; - } else { - rnorm = (this->rc_meam - rij) * drinv; - sij = 1.0; + rij = sqrt(rij2); + rnorm = (this->cutforce - rij) * drinv; + sij = 1.0; - // if rjk2 > ebound*rijsq, atom k is definitely outside the ellipse + // if rjk2 > ebound*rijsq, atom k is definitely outside the ellipse + for (kn = 0; kn < numneigh_full; kn++) { + k = firstneigh_full[kn]; + if (k == j) continue; + eltk = fmap[type[k]]; + if (eltk < 0) continue; + + xktmp = x[k][0]; + yktmp = x[k][1]; + zktmp = x[k][2]; + + delxjk = xktmp - xjtmp; + delyjk = yktmp - yjtmp; + delzjk = zktmp - zjtmp; + rjk2 = delxjk * delxjk + delyjk * delyjk + delzjk * delzjk; + if (rjk2 > rbound) continue; + + delxik = xktmp - xitmp; + delyik = yktmp - yitmp; + delzik = zktmp - zitmp; + rik2 = delxik * delxik + delyik * delyik + delzik * delzik; + if (rik2 > rbound) continue; + + xik = rik2 / rij2; + xjk = rjk2 / rij2; + a = 1 - (xik - xjk) * (xik - xjk); + // if a < 0, then ellipse equation doesn't describe this case and + // atom k can't possibly screen i-j + if (a <= 0.0) continue; + + cikj = (2.0 * (xik + xjk) + a - 2.0) / a; + Cmax = this->Cmax_meam[elti][eltj][eltk]; + Cmin = this->Cmin_meam[elti][eltj][eltk]; + if (cikj >= Cmax) continue; + // note that cikj may be slightly negative (within numerical + // tolerance) if atoms are colinear, so don't reject that case here + // (other negative cikj cases were handled by the test on "a" above) + else if (cikj <= Cmin) { + sij = 0.0; + break; + } else { + delc = Cmax - Cmin; + cikj = (cikj - Cmin) / delc; + sikj = fcut(cikj); + } + sij *= sikj; + } + + fc = dfcut(rnorm, dfc); + fcij = fc; + dfcij = dfc * drinv; + + // Now compute derivatives + dscrfcn[jn] = 0.0; + sfcij = sij * fcij; + if (!iszero(sfcij) && !iszero(sfcij - 1.0)) { for (kn = 0; kn < numneigh_full; kn++) { k = firstneigh_full[kn]; + if (k == j) continue; eltk = fmap[type[k]]; if (eltk < 0) continue; - if (k == j) continue; delxjk = x[k][0] - xjtmp; delyjk = x[k][1] - yjtmp; @@ -167,86 +224,29 @@ MEAM::getscreen(int i, double* scrfcn, double* dscrfcn, double* fcpair, double** cikj = (2.0 * (xik + xjk) + a - 2.0) / a; Cmax = this->Cmax_meam[elti][eltj][eltk]; Cmin = this->Cmin_meam[elti][eltj][eltk]; - if (cikj >= Cmax) continue; - // note that cikj may be slightly negative (within numerical - // tolerance) if atoms are colinear, so don't reject that case here - // (other negative cikj cases were handled by the test on "a" above) - else if (cikj <= Cmin) { - sij = 0.0; - break; + if (cikj >= Cmax) { + continue; + // Note that cikj may be slightly negative (within numerical + // tolerance) if atoms are colinear, so don't reject that case + // here + // (other negative cikj cases were handled by the test on "a" + // above) + // Note that we never have 0 rbound) continue; - - delxik = xktmp - xitmp; - delyik = yktmp - yitmp; - delzik = zktmp - zitmp; - rik2 = delxik * delxik + delyik * delyik + delzik * delzik; - if (rik2 > rbound) continue; - - xik = rik2 / rij2; - xjk = rjk2 / rij2; - a = 1 - (xik - xjk) * (xik - xjk); - // if a < 0, then ellipse equation doesn't describe this case and - // atom k can't possibly screen i-j - if (a <= 0.0) continue; - - cikj = (2.0 * (xik + xjk) + a - 2.0) / a; - Cmax = this->Cmax_meam[elti][eltj][eltk]; - Cmin = this->Cmin_meam[elti][eltj][eltk]; - if (cikj >= Cmax) { - continue; - // Note that cikj may be slightly negative (within numerical - // tolerance) if atoms are colinear, so don't reject that case - // here - // (other negative cikj cases were handled by the test on "a" - // above) - // Note that we never have 0= 0) { return sqrt(1.0 + gamma); @@ -143,6 +143,29 @@ MEAM::zbl(const double r, const int z1, const int z2) return result; } +//----------------------------------------------------------------------------- +// Compute embedding function F(rhobar) and derivative F'(rhobar), eqn I.5 +// +double +MEAM::embedding(const double A, const double Ec, const double rhobar, double& dF) const +{ + const double AEc = A * Ec; + + if (rhobar > 0.0) { + const double lrb = log(rhobar); + dF = AEc * (1.0 + lrb); + return AEc * rhobar * lrb; + } else { + if (this->emb_lin_neg == 0) { + dF = 0.0; + return 0.0; + } else { + dF = - AEc; + return - AEc * rhobar; + } + } +} + //----------------------------------------------------------------------------- // Compute Rose energy function, I.16 // diff --git a/src/USER-MEAMC/meam_setup_done.cpp b/src/USER-MEAMC/meam_setup_done.cpp index e18a391378..2a762d1204 100644 --- a/src/USER-MEAMC/meam_setup_done.cpp +++ b/src/USER-MEAMC/meam_setup_done.cpp @@ -319,7 +319,7 @@ MEAM::phi_meam(double r, int a, int b) double t11av, t21av, t31av, t12av, t22av, t32av; double G1, G2, s1[3], s2[3], rho0_1, rho0_2; double Gam1, Gam2, Z1, Z2; - double rhobar1, rhobar2, F1, F2; + double rhobar1, rhobar2, F1, F2, dF; double rho01, rho11, rho21, rho31; double rho02, rho12, rho22, rho32; double scalfac, phiaa, phibb; @@ -447,22 +447,10 @@ MEAM::phi_meam(double r, int a, int b) } // compute embedding functions, eqn I.5 - if (iszero(rhobar1)) - F1 = 0.0; - else { - if (this->emb_lin_neg == 1 && rhobar1 <= 0) - F1 = -this->A_meam[a] * this->Ec_meam[a][a] * rhobar1; - else - F1 = this->A_meam[a] * this->Ec_meam[a][a] * rhobar1 * log(rhobar1); - } - if (iszero(rhobar2)) - F2 = 0.0; - else { - if (this->emb_lin_neg == 1 && rhobar2 <= 0) - F2 = -this->A_meam[b] * this->Ec_meam[b][b] * rhobar2; - else - F2 = this->A_meam[b] * this->Ec_meam[b][b] * rhobar2 * log(rhobar2); - } + + F1 = embedding(this->A_meam[a], this->Ec_meam[a][a], rhobar1, dF); + F2 = embedding(this->A_meam[b], this->Ec_meam[b][b], rhobar2, dF); + // compute Rose function, I.16 Eu = erose(r, this->re_meam[a][b], this->alpha_meam[a][b], this->Ec_meam[a][b], this->repuls_meam[a][b], @@ -709,7 +697,7 @@ MEAM::get_densref(double r, int a, int b, double* rho01, double* rho11, double* get_sijk(C, a, a, b, &s112); get_sijk(C, b, b, a, &s221); S11 = s111 * s111 * s112 * s112; - S22 = pow(s221, 4); + S22 = s221 * s221 * s221 * s221; *rho01 = *rho01 + 6 * S11 * rhoa01nn; *rho02 = *rho02 + 6 * S22 * rhoa02nn; diff --git a/src/USER-MEAMC/pair_meamc.cpp b/src/USER-MEAMC/pair_meamc.cpp index a70fb77aae..7c96fadb44 100644 --- a/src/USER-MEAMC/pair_meamc.cpp +++ b/src/USER-MEAMC/pair_meamc.cpp @@ -460,6 +460,9 @@ void PairMEAMC::read_files(char *globalfile, char *userfile) rozero[i] = atof(words[17]); ibar[i] = atoi(words[18]); + if (!iszero(t0[i]-1.0)) + error->all(FLERR,"Unsupported parameter in MEAM potential file"); + nset++; } diff --git a/src/USER-MESO/atom_vec_edpd.cpp b/src/USER-MESO/atom_vec_edpd.cpp index d956e914b5..eee8ae25b0 100644 --- a/src/USER-MESO/atom_vec_edpd.cpp +++ b/src/USER-MESO/atom_vec_edpd.cpp @@ -16,11 +16,13 @@ #include "atom.h" #include "comm.h" #include "domain.h" +#include "force.h" #include "modify.h" #include "fix.h" #include "update.h" #include "memory.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; @@ -758,13 +760,13 @@ void AtomVecEDPD::data_atom(double *coord, imageint imagetmp, char **values) int nlocal = atom->nlocal; if (nlocal == nmax) grow(0); - tag[nlocal] = ATOTAGINT(values[0]); - type[nlocal] = atoi(values[1]); + tag[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp); + type[nlocal] = utils::inumeric(FLERR,values[1],true,lmp); if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes) error->one(FLERR,"Invalid atom type in Atoms section of data file"); - edpd_temp[nlocal] = atof(values[2]); - edpd_cv[nlocal] = atof(values[3]); + edpd_temp[nlocal] = utils::numeric(FLERR,values[2],true,lmp); + edpd_cv[nlocal] = utils::numeric(FLERR,values[3],true,lmp); x[nlocal][0] = coord[0]; x[nlocal][1] = coord[1]; diff --git a/src/USER-MESO/atom_vec_mdpd.cpp b/src/USER-MESO/atom_vec_mdpd.cpp index 5bc5e212ff..fd3c01f0c6 100644 --- a/src/USER-MESO/atom_vec_mdpd.cpp +++ b/src/USER-MESO/atom_vec_mdpd.cpp @@ -17,11 +17,13 @@ #include "atom.h" #include "comm.h" #include "domain.h" +#include "force.h" #include "modify.h" #include "fix.h" #include "update.h" #include "memory.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; @@ -797,8 +799,8 @@ void AtomVecMDPD::data_atom(double *coord, imageint imagetmp, char **values) { int nlocal = atom->nlocal; if (nlocal == nmax) grow(0); - tag[nlocal] = ATOTAGINT(values[0]); - type[nlocal] = atoi(values[1]); + tag[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp); + type[nlocal] = utils::inumeric(FLERR,values[1],true,lmp); if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes) error->one(FLERR,"Invalid atom type in Atoms section of data file"); @@ -817,7 +819,7 @@ void AtomVecMDPD::data_atom(double *coord, imageint imagetmp, char **values) { vest[nlocal][1] = 0.0; vest[nlocal][2] = 0.0; - rho[nlocal] = atof(values[2]); + rho[nlocal] = utils::numeric(FLERR,values[2],true,lmp); drho[nlocal] = 0.0; atom->nlocal++; @@ -830,7 +832,7 @@ void AtomVecMDPD::data_atom(double *coord, imageint imagetmp, char **values) { int AtomVecMDPD::data_atom_hybrid(int nlocal, char **values) { - rho[nlocal] = atof(values[0]); + rho[nlocal] = utils::numeric(FLERR,values[0],true,lmp); return 3; } diff --git a/src/USER-MESO/atom_vec_tdpd.cpp b/src/USER-MESO/atom_vec_tdpd.cpp index aa0dc93809..f91731f8ac 100644 --- a/src/USER-MESO/atom_vec_tdpd.cpp +++ b/src/USER-MESO/atom_vec_tdpd.cpp @@ -24,6 +24,7 @@ #include "memory.h" #include "error.h" #include "input.h" +#include "utils.h" using namespace LAMMPS_NS; @@ -791,8 +792,8 @@ void AtomVecTDPD::data_atom(double *coord, imageint imagetmp, char **values) int nlocal = atom->nlocal; if (nlocal == nmax) grow(0); - tag[nlocal] = ATOTAGINT(values[0]); - type[nlocal] = atoi(values[1]); + tag[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp); + type[nlocal] = utils::inumeric(FLERR,values[1],true,lmp); if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes) error->one(FLERR,"Invalid atom type in Atoms section of data file"); diff --git a/src/USER-MISC/compute_temp_rotate.cpp b/src/USER-MISC/compute_temp_rotate.cpp index 66f1b8f5f7..36093bd1e1 100644 --- a/src/USER-MISC/compute_temp_rotate.cpp +++ b/src/USER-MISC/compute_temp_rotate.cpp @@ -46,7 +46,7 @@ ComputeTempRotate::ComputeTempRotate(LAMMPS *lmp, int narg, char **arg) : maxbias = 0; vbiasall = NULL; - vector = new double[6]; + vector = new double[size_vector]; } /* ---------------------------------------------------------------------- */ diff --git a/src/USER-MOLFILE/reader_molfile.cpp b/src/USER-MOLFILE/reader_molfile.cpp index bbbe65959e..ca1a61850c 100644 --- a/src/USER-MOLFILE/reader_molfile.cpp +++ b/src/USER-MOLFILE/reader_molfile.cpp @@ -195,7 +195,7 @@ void ReaderMolfile::skip() only called by proc 0 ------------------------------------------------------------------------- */ -bigint ReaderMolfile::read_header(double box[3][3], int &triclinic, +bigint ReaderMolfile::read_header(double box[3][3], int &boxinfo, int &triclinic, int fieldinfo, int nfield, int *fieldtype, char ** /* fieldlabel */, int scaleflag, int wrapflag, int &fieldflag, @@ -204,17 +204,24 @@ bigint ReaderMolfile::read_header(double box[3][3], int &triclinic, nid = 0; // signal that we have no box info at all so far. - triclinic = -1; + + boxinfo = 0; + triclinic = 0; // heuristics to determine if we have boxinfo (first if) // and whether we have an orthogonal box (second if) + if (!is_smalldiff(cell[0]*cell[1]*cell[2], 0.0f)) { + boxinfo = 1; if (is_smalldiff(cell[3],90.0f) && is_smalldiff(cell[4],90.0f) && is_smalldiff(cell[5],90.0f)) { + triclinic = 0; + // we have no information about the absolute location // of the box, so we assume that the origin is in the middle. // also we cannot tell periodicity. we assume, yes. + box[0][0] = -0.5*static_cast(cell[0]); box[0][1] = 0.5*static_cast(cell[0]); box[0][2] = 0.0; @@ -224,6 +231,7 @@ bigint ReaderMolfile::read_header(double box[3][3], int &triclinic, box[2][0] = -0.5*static_cast(cell[2]); box[2][1] = 0.5*static_cast(cell[2]); box[2][2] = 0.0; + } else { triclinic = 1; @@ -243,7 +251,8 @@ bigint ReaderMolfile::read_header(double box[3][3], int &triclinic, (lb*lc*cos(alpha/90.0*MY_PI2) - xy*xz) / ly : 0.0; const double lz = sqrt(lc*lc - xz*xz - yz*yz); - /* go from box length to boundary */ + // go from box length to boundary + double xbnd; xbnd = 0.0; @@ -275,7 +284,8 @@ bigint ReaderMolfile::read_header(double box[3][3], int &triclinic, } // if no field info requested, just return - if (!fieldinfo) return natoms; + + if (!fieldinfo) return natoms; memory->create(fieldindex,nfield,"read_dump:fieldindex"); diff --git a/src/USER-MOLFILE/reader_molfile.h b/src/USER-MOLFILE/reader_molfile.h index 5450843d6d..a56a4e0b96 100644 --- a/src/USER-MOLFILE/reader_molfile.h +++ b/src/USER-MOLFILE/reader_molfile.h @@ -35,7 +35,7 @@ class ReaderMolfile : public Reader { virtual int read_time(bigint &); virtual void skip(); - virtual bigint read_header(double [3][3], int &, int, int, int *, char **, + virtual bigint read_header(double [3][3], int &, int &, int, int, int *, char **, int, int, int &, int &, int &, int &); virtual void read_atoms(int, int, double **); diff --git a/src/USER-REAXC/fix_qeq_reax.cpp b/src/USER-REAXC/fix_qeq_reax.cpp index b37c8fff83..6c0da278c2 100644 --- a/src/USER-REAXC/fix_qeq_reax.cpp +++ b/src/USER-REAXC/fix_qeq_reax.cpp @@ -124,7 +124,7 @@ FixQEqReax::FixQEqReax(LAMMPS *lmp, int narg, char **arg) : // register with Atom class reaxc = NULL; - reaxc = (PairReaxC *) force->pair_match("reax/c",0); + reaxc = (PairReaxC *) force->pair_match("^reax/c",0); s_hist = t_hist = NULL; grow_arrays(atom->nmax); @@ -200,7 +200,7 @@ void FixQEqReax::pertype_parameters(char *arg) return; } - int i,itype,ntypes; + int i,itype,ntypes,rv; double v1,v2,v3; FILE *pf; @@ -216,9 +216,11 @@ void FixQEqReax::pertype_parameters(char *arg) error->one(FLERR,"Fix qeq/reax parameter file could not be found"); for (i = 1; i <= ntypes && !feof(pf); i++) { - fscanf(pf,"%d %lg %lg %lg",&itype,&v1,&v2,&v3); + rv = fscanf(pf,"%d %lg %lg %lg",&itype,&v1,&v2,&v3); + if (rv != 4) + error->one(FLERR,"Fix qeq/reax: Incorrect format of param file"); if (itype < 1 || itype > ntypes) - error->one(FLERR,"Fix qeq/reax invalid atom type in param file"); + error->one(FLERR,"Fix qeq/reax: invalid atom type in param file"); chi[itype] = v1; eta[itype] = v2; gamma[itype] = v3; diff --git a/src/USER-SMD/atom_vec_smd.cpp b/src/USER-SMD/atom_vec_smd.cpp index 020284312b..9c634be091 100644 --- a/src/USER-SMD/atom_vec_smd.cpp +++ b/src/USER-SMD/atom_vec_smd.cpp @@ -36,6 +36,7 @@ #include "math_const.h" #include "memory.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; using namespace MathConst; @@ -1027,37 +1028,37 @@ void AtomVecSMD::data_atom(double *coord, imageint imagetmp, char **values) { if (nlocal == nmax) grow(0); - tag[nlocal] = ATOTAGINT(values[0]); + tag[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp); - type[nlocal] = atoi(values[1]); + type[nlocal] = utils::inumeric(FLERR,values[1],true,lmp); if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes) error->one(FLERR, "Invalid atom type in Atoms section of data file"); - molecule[nlocal] = ATOTAGINT(values[2]); + molecule[nlocal] = utils::tnumeric(FLERR,values[2],true,lmp); if (molecule[nlocal] <= 0) error->one(FLERR, "Invalid molecule in Atoms section of data file"); - vfrac[nlocal] = atof(values[3]); + vfrac[nlocal] = utils::numeric(FLERR,values[3],true,lmp); if (vfrac[nlocal] < 0.0) error->one(FLERR, "Invalid volume in Atoms section of data file"); - rmass[nlocal] = atof(values[4]); + rmass[nlocal] = utils::numeric(FLERR,values[4],true,lmp); if (rmass[nlocal] == 0.0) error->one(FLERR, "Invalid mass in Atoms section of data file"); - radius[nlocal] = atof(values[5]); + radius[nlocal] = utils::numeric(FLERR,values[5],true,lmp); if (radius[nlocal] < 0.0) error->one(FLERR, "Invalid radius in Atoms section of data file"); - contact_radius[nlocal] = atof(values[6]); + contact_radius[nlocal] = utils::numeric(FLERR,values[6],true,lmp); if (contact_radius[nlocal] < 0.0) error->one(FLERR, "Invalid contact radius in Atoms section of data file"); e[nlocal] = 0.0; - x0[nlocal][0] = atof(values[7]); - x0[nlocal][1] = atof(values[8]); - x0[nlocal][2] = atof(values[9]); + x0[nlocal][0] = utils::numeric(FLERR,values[7],true,lmp); + x0[nlocal][1] = utils::numeric(FLERR,values[8],true,lmp); + x0[nlocal][2] = utils::numeric(FLERR,values[9],true,lmp); x[nlocal][0] = coord[0]; x[nlocal][1] = coord[1]; @@ -1108,12 +1109,12 @@ int AtomVecSMD::data_atom_hybrid(int /*nlocal*/, char **/*values*/) { ------------------------------------------------------------------------- */ void AtomVecSMD::data_vel(int m, char **values) { - v[m][0] = atof(values[0]); - v[m][1] = atof(values[1]); - v[m][2] = atof(values[2]); - vest[m][0] = atof(values[0]); - vest[m][1] = atof(values[1]); - vest[m][2] = atof(values[2]); + v[m][0] = utils::numeric(FLERR,values[0],true,lmp); + v[m][1] = utils::numeric(FLERR,values[1],true,lmp); + v[m][2] = utils::numeric(FLERR,values[2],true,lmp); + vest[m][0] = utils::numeric(FLERR,values[0],true,lmp); + vest[m][1] = utils::numeric(FLERR,values[1],true,lmp); + vest[m][2] = utils::numeric(FLERR,values[2],true,lmp); } /* ---------------------------------------------------------------------- diff --git a/src/USER-SPH/atom_vec_meso.cpp b/src/USER-SPH/atom_vec_meso.cpp index 7dc6c6f7bd..aa3e680c61 100644 --- a/src/USER-SPH/atom_vec_meso.cpp +++ b/src/USER-SPH/atom_vec_meso.cpp @@ -17,10 +17,12 @@ #include "atom.h" #include "comm.h" #include "domain.h" +#include "force.h" #include "modify.h" #include "fix.h" #include "memory.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; @@ -842,14 +844,14 @@ void AtomVecMeso::data_atom(double *coord, imageint imagetmp, char **values) { int nlocal = atom->nlocal; if (nlocal == nmax) grow(0); - tag[nlocal] = ATOTAGINT(values[0]); - type[nlocal] = atoi(values[1]); + tag[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp); + type[nlocal] = utils::inumeric(FLERR,values[1],true,lmp); if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes) error->one(FLERR,"Invalid atom type in Atoms section of data file"); - rho[nlocal] = atof(values[2]); - e[nlocal] = atof(values[3]); - cv[nlocal] = atof(values[4]); + rho[nlocal] = utils::numeric(FLERR,values[2],true,lmp); + e[nlocal] = utils::numeric(FLERR,values[3],true,lmp); + cv[nlocal] = utils::numeric(FLERR,values[4],true,lmp); x[nlocal][0] = coord[0]; x[nlocal][1] = coord[1]; @@ -881,9 +883,9 @@ void AtomVecMeso::data_atom(double *coord, imageint imagetmp, char **values) { int AtomVecMeso::data_atom_hybrid(int nlocal, char **values) { - rho[nlocal] = atof(values[0]); - e[nlocal] = atof(values[1]); - cv[nlocal] = atof(values[2]); + rho[nlocal] = utils::numeric(FLERR,values[0],true,lmp); + e[nlocal] = utils::numeric(FLERR,values[1],true,lmp); + cv[nlocal] = utils::numeric(FLERR,values[2],true,lmp); return 3; } diff --git a/src/atom.cpp b/src/atom.cpp index 1f5d5a80c4..e5a982d620 100644 --- a/src/atom.cpp +++ b/src/atom.cpp @@ -1071,7 +1071,7 @@ void Atom::data_vels(int n, char *buf, tagint id_offset) void Atom::data_bonds(int n, char *buf, int *count, tagint id_offset, int type_offset) { - int m,tmp,itype; + int m,tmp,itype,rv; tagint atom1,atom2; char *next; int newton_bond = force->newton_bond; @@ -1079,8 +1079,10 @@ void Atom::data_bonds(int n, char *buf, int *count, tagint id_offset, for (int i = 0; i < n; i++) { next = strchr(buf,'\n'); *next = '\0'; - sscanf(buf,"%d %d " TAGINT_FORMAT " " TAGINT_FORMAT, - &tmp,&itype,&atom1,&atom2); + rv = sscanf(buf,"%d %d " TAGINT_FORMAT " " TAGINT_FORMAT, + &tmp,&itype,&atom1,&atom2); + if (rv != 4) + error->one(FLERR,"Incorrect format of Bonds section in data file"); if (id_offset) { atom1 += id_offset; atom2 += id_offset; @@ -1124,7 +1126,7 @@ void Atom::data_bonds(int n, char *buf, int *count, tagint id_offset, void Atom::data_angles(int n, char *buf, int *count, tagint id_offset, int type_offset) { - int m,tmp,itype; + int m,tmp,itype,rv; tagint atom1,atom2,atom3; char *next; int newton_bond = force->newton_bond; @@ -1132,8 +1134,10 @@ void Atom::data_angles(int n, char *buf, int *count, tagint id_offset, for (int i = 0; i < n; i++) { next = strchr(buf,'\n'); *next = '\0'; - sscanf(buf,"%d %d " TAGINT_FORMAT " " TAGINT_FORMAT " " TAGINT_FORMAT, - &tmp,&itype,&atom1,&atom2,&atom3); + rv = sscanf(buf,"%d %d " TAGINT_FORMAT " " TAGINT_FORMAT " " TAGINT_FORMAT, + &tmp,&itype,&atom1,&atom2,&atom3); + if (rv != 5) + error->one(FLERR,"Incorrect format of Angles section in data file"); if (id_offset) { atom1 += id_offset; atom2 += id_offset; @@ -1194,7 +1198,7 @@ void Atom::data_angles(int n, char *buf, int *count, tagint id_offset, void Atom::data_dihedrals(int n, char *buf, int *count, tagint id_offset, int type_offset) { - int m,tmp,itype; + int m,tmp,itype,rv; tagint atom1,atom2,atom3,atom4; char *next; int newton_bond = force->newton_bond; @@ -1202,9 +1206,11 @@ void Atom::data_dihedrals(int n, char *buf, int *count, tagint id_offset, for (int i = 0; i < n; i++) { next = strchr(buf,'\n'); *next = '\0'; - sscanf(buf,"%d %d " - TAGINT_FORMAT " " TAGINT_FORMAT " " TAGINT_FORMAT " " TAGINT_FORMAT, - &tmp,&itype,&atom1,&atom2,&atom3,&atom4); + rv = sscanf(buf,"%d %d " TAGINT_FORMAT " " TAGINT_FORMAT + " " TAGINT_FORMAT " " TAGINT_FORMAT, + &tmp,&itype,&atom1,&atom2,&atom3,&atom4); + if (rv != 6) + error->one(FLERR,"Incorrect format of Dihedrals section in data file"); if (id_offset) { atom1 += id_offset; atom2 += id_offset; @@ -1283,7 +1289,7 @@ void Atom::data_dihedrals(int n, char *buf, int *count, tagint id_offset, void Atom::data_impropers(int n, char *buf, int *count, tagint id_offset, int type_offset) { - int m,tmp,itype; + int m,tmp,itype,rv; tagint atom1,atom2,atom3,atom4; char *next; int newton_bond = force->newton_bond; @@ -1291,9 +1297,11 @@ void Atom::data_impropers(int n, char *buf, int *count, tagint id_offset, for (int i = 0; i < n; i++) { next = strchr(buf,'\n'); *next = '\0'; - sscanf(buf,"%d %d " - TAGINT_FORMAT " " TAGINT_FORMAT " " TAGINT_FORMAT " " TAGINT_FORMAT, - &tmp,&itype,&atom1,&atom2,&atom3,&atom4); + rv = sscanf(buf,"%d %d " + TAGINT_FORMAT " " TAGINT_FORMAT " " TAGINT_FORMAT " " TAGINT_FORMAT, + &tmp,&itype,&atom1,&atom2,&atom3,&atom4); + if (rv != 6) + error->one(FLERR,"Incorrect format of Impropers section in data file"); if (id_offset) { atom1 += id_offset; atom2 += id_offset; diff --git a/src/atom.h b/src/atom.h index 5cd9ca819b..81f643c007 100644 --- a/src/atom.h +++ b/src/atom.h @@ -426,6 +426,11 @@ E: Incorrect atom format in data file Number of values per atom line in the data file is not consistent with the atom style. +E: Incorrect format of ... section in data file + +Number or type of values per line in the given section of the data file +is not consistent with the requirements for this section. + E: Invalid atom type in Atoms section of data file Atom types must range from 1 to specified # of types. diff --git a/src/atom_vec.cpp b/src/atom_vec.cpp index a7ca6fcb19..d4bea15d0b 100644 --- a/src/atom_vec.cpp +++ b/src/atom_vec.cpp @@ -18,6 +18,7 @@ #include "force.h" #include "domain.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; @@ -113,9 +114,9 @@ int AtomVec::grow_nmax_bonus(int nmax_bonus) void AtomVec::data_vel(int m, char **values) { double **v = atom->v; - v[m][0] = atof(values[0]); - v[m][1] = atof(values[1]); - v[m][2] = atof(values[2]); + v[m][0] = utils::numeric(FLERR,values[0],true,lmp); + v[m][1] = utils::numeric(FLERR,values[1],true,lmp); + v[m][2] = utils::numeric(FLERR,values[2],true,lmp); } /* ---------------------------------------------------------------------- diff --git a/src/atom_vec_atomic.cpp b/src/atom_vec_atomic.cpp index e1c9a1e524..af4b4e617d 100644 --- a/src/atom_vec_atomic.cpp +++ b/src/atom_vec_atomic.cpp @@ -16,10 +16,12 @@ #include "atom.h" #include "comm.h" #include "domain.h" +#include "force.h" #include "modify.h" #include "fix.h" #include "memory.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; @@ -611,8 +613,8 @@ void AtomVecAtomic::data_atom(double *coord, imageint imagetmp, char **values) int nlocal = atom->nlocal; if (nlocal == nmax) grow(0); - tag[nlocal] = ATOTAGINT(values[0]); - type[nlocal] = atoi(values[1]); + tag[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp); + type[nlocal] = utils::inumeric(FLERR,values[1],true,lmp); if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes) error->one(FLERR,"Invalid atom type in Atoms section of data file"); diff --git a/src/atom_vec_body.cpp b/src/atom_vec_body.cpp index d5f286c077..96cf0ec909 100644 --- a/src/atom_vec_body.cpp +++ b/src/atom_vec_body.cpp @@ -1279,17 +1279,17 @@ void AtomVecBody::data_atom(double *coord, imageint imagetmp, char **values) int nlocal = atom->nlocal; if (nlocal == nmax) grow(0); - tag[nlocal] = ATOTAGINT(values[0]); - type[nlocal] = atoi(values[1]); + tag[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp); + type[nlocal] = utils::inumeric(FLERR,values[1],true,lmp); if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes) error->one(FLERR,"Invalid atom type in Atoms section of data file"); - body[nlocal] = atoi(values[2]); + body[nlocal] = utils::inumeric(FLERR,values[2],true,lmp); if (body[nlocal] == 0) body[nlocal] = -1; else if (body[nlocal] == 1) body[nlocal] = 0; else error->one(FLERR,"Invalid bodyflag in Atoms section of data file"); - rmass[nlocal] = atof(values[3]); + rmass[nlocal] = utils::numeric(FLERR,values[3],true,lmp); if (rmass[nlocal] <= 0.0) error->one(FLERR,"Invalid density in Atoms section of data file"); @@ -1318,12 +1318,12 @@ void AtomVecBody::data_atom(double *coord, imageint imagetmp, char **values) int AtomVecBody::data_atom_hybrid(int nlocal, char **values) { - body[nlocal] = atoi(values[0]); + body[nlocal] = utils::inumeric(FLERR,values[0],true,lmp); if (body[nlocal] == 0) body[nlocal] = -1; else if (body[nlocal] == 1) body[nlocal] = 0; else error->one(FLERR,"Invalid atom type in Atoms section of data file"); - rmass[nlocal] = atof(values[1]); + rmass[nlocal] = utils::numeric(FLERR,values[1],true,lmp); if (rmass[nlocal] <= 0.0) error->one(FLERR,"Invalid density in Atoms section of data file"); @@ -1350,12 +1350,12 @@ void AtomVecBody::data_body(int m, int ninteger, int ndouble, void AtomVecBody::data_vel(int m, char **values) { - v[m][0] = atof(values[0]); - v[m][1] = atof(values[1]); - v[m][2] = atof(values[2]); - angmom[m][0] = atof(values[3]); - angmom[m][1] = atof(values[4]); - angmom[m][2] = atof(values[5]); + v[m][0] = utils::numeric(FLERR,values[0],true,lmp); + v[m][1] = utils::numeric(FLERR,values[1],true,lmp); + v[m][2] = utils::numeric(FLERR,values[2],true,lmp); + angmom[m][0] = utils::numeric(FLERR,values[3],true,lmp); + angmom[m][1] = utils::numeric(FLERR,values[4],true,lmp); + angmom[m][2] = utils::numeric(FLERR,values[5],true,lmp); } /* ---------------------------------------------------------------------- @@ -1364,9 +1364,9 @@ void AtomVecBody::data_vel(int m, char **values) int AtomVecBody::data_vel_hybrid(int m, char **values) { - angmom[m][0] = atof(values[0]); - angmom[m][1] = atof(values[1]); - angmom[m][2] = atof(values[2]); + angmom[m][0] = utils::numeric(FLERR,values[0],true,lmp); + angmom[m][1] = utils::numeric(FLERR,values[1],true,lmp); + angmom[m][2] = utils::numeric(FLERR,values[2],true,lmp); return 3; } diff --git a/src/atom_vec_charge.cpp b/src/atom_vec_charge.cpp index 440393385d..fa3c99ca34 100644 --- a/src/atom_vec_charge.cpp +++ b/src/atom_vec_charge.cpp @@ -16,10 +16,12 @@ #include "atom.h" #include "comm.h" #include "domain.h" +#include "force.h" #include "modify.h" #include "fix.h" #include "memory.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; @@ -662,12 +664,12 @@ void AtomVecCharge::data_atom(double *coord, imageint imagetmp, char **values) int nlocal = atom->nlocal; if (nlocal == nmax) grow(0); - tag[nlocal] = ATOTAGINT(values[0]); - type[nlocal] = atoi(values[1]); + tag[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp); + type[nlocal] = utils::inumeric(FLERR,values[1],true,lmp); if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes) error->one(FLERR,"Invalid atom type in Atoms section of data file"); - q[nlocal] = atof(values[2]); + q[nlocal] = utils::numeric(FLERR,values[2],true,lmp); x[nlocal][0] = coord[0]; x[nlocal][1] = coord[1]; @@ -690,7 +692,7 @@ void AtomVecCharge::data_atom(double *coord, imageint imagetmp, char **values) int AtomVecCharge::data_atom_hybrid(int nlocal, char **values) { - q[nlocal] = atof(values[0]); + q[nlocal] = utils::numeric(FLERR,values[0],true,lmp); return 1; } diff --git a/src/atom_vec_ellipsoid.cpp b/src/atom_vec_ellipsoid.cpp index 2bf3f683d0..7bb29bd6bc 100644 --- a/src/atom_vec_ellipsoid.cpp +++ b/src/atom_vec_ellipsoid.cpp @@ -27,6 +27,7 @@ #include "math_const.h" #include "memory.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; using namespace MathConst; @@ -40,7 +41,7 @@ AtomVecEllipsoid::AtomVecEllipsoid(LAMMPS *lmp) : AtomVec(lmp) comm_x_only = comm_f_only = 0; size_forward = 7; size_reverse = 6; - size_border = 14; + size_border = 15; size_velocity = 6; size_data_atom = 7; size_data_vel = 7; @@ -543,6 +544,7 @@ int AtomVecEllipsoid::pack_border(int n, int *list, double *buf, buf[m++] = ubuf(tag[j]).d; buf[m++] = ubuf(type[j]).d; buf[m++] = ubuf(mask[j]).d; + buf[m++] = rmass[j]; if (ellipsoid[j] < 0) buf[m++] = ubuf(0).d; else { buf[m++] = ubuf(1).d; @@ -575,6 +577,7 @@ int AtomVecEllipsoid::pack_border(int n, int *list, double *buf, buf[m++] = ubuf(tag[j]).d; buf[m++] = ubuf(type[j]).d; buf[m++] = ubuf(mask[j]).d; + buf[m++] = rmass[j]; if (ellipsoid[j] < 0) buf[m++] = ubuf(0).d; else { buf[m++] = ubuf(1).d; @@ -617,6 +620,7 @@ int AtomVecEllipsoid::pack_border_vel(int n, int *list, double *buf, buf[m++] = ubuf(tag[j]).d; buf[m++] = ubuf(type[j]).d; buf[m++] = ubuf(mask[j]).d; + buf[m++] = rmass[j]; if (ellipsoid[j] < 0) buf[m++] = ubuf(0).d; else { buf[m++] = ubuf(1).d; @@ -656,6 +660,7 @@ int AtomVecEllipsoid::pack_border_vel(int n, int *list, double *buf, buf[m++] = ubuf(tag[j]).d; buf[m++] = ubuf(type[j]).d; buf[m++] = ubuf(mask[j]).d; + buf[m++] = rmass[j]; if (ellipsoid[j] < 0) buf[m++] = ubuf(0).d; else { buf[m++] = ubuf(1).d; @@ -688,6 +693,7 @@ int AtomVecEllipsoid::pack_border_vel(int n, int *list, double *buf, buf[m++] = ubuf(tag[j]).d; buf[m++] = ubuf(type[j]).d; buf[m++] = ubuf(mask[j]).d; + buf[m++] = rmass[j]; if (ellipsoid[j] < 0) buf[m++] = ubuf(0).d; else { buf[m++] = ubuf(1).d; @@ -734,6 +740,7 @@ int AtomVecEllipsoid::pack_border_hybrid(int n, int *list, double *buf) m = 0; for (i = 0; i < n; i++) { j = list[i]; + buf[m++] = rmass[j]; if (ellipsoid[j] < 0) buf[m++] = ubuf(0).d; else { buf[m++] = ubuf(1).d; @@ -768,6 +775,7 @@ void AtomVecEllipsoid::unpack_border(int n, int first, double *buf) tag[i] = (tagint) ubuf(buf[m++]).i; type[i] = (int) ubuf(buf[m++]).i; mask[i] = (int) ubuf(buf[m++]).i; + rmass[i] = buf[m++]; ellipsoid[i] = (int) ubuf(buf[m++]).i; if (ellipsoid[i] == 0) ellipsoid[i] = -1; else { @@ -811,6 +819,7 @@ void AtomVecEllipsoid::unpack_border_vel(int n, int first, double *buf) tag[i] = (tagint) ubuf(buf[m++]).i; type[i] = (int) ubuf(buf[m++]).i; mask[i] = (int) ubuf(buf[m++]).i; + rmass[i] = buf[m++]; ellipsoid[i] = (int) ubuf(buf[m++]).i; if (ellipsoid[i] == 0) ellipsoid[i] = -1; else { @@ -853,6 +862,7 @@ int AtomVecEllipsoid::unpack_border_hybrid(int n, int first, double *buf) m = 0; last = first + n; for (i = first; i < last; i++) { + rmass[i] = buf[m++]; ellipsoid[i] = (int) ubuf(buf[m++]).i; if (ellipsoid[i] == 0) ellipsoid[i] = -1; else { @@ -1140,17 +1150,17 @@ void AtomVecEllipsoid::data_atom(double *coord, imageint imagetmp, int nlocal = atom->nlocal; if (nlocal == nmax) grow(0); - tag[nlocal] = ATOTAGINT(values[0]); - type[nlocal] = atoi(values[1]); + tag[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp); + type[nlocal] = utils::inumeric(FLERR,values[1],true,lmp); if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes) error->one(FLERR,"Invalid atom type in Atoms section of data file"); - ellipsoid[nlocal] = atoi(values[2]); + ellipsoid[nlocal] = utils::inumeric(FLERR,values[2],true,lmp); if (ellipsoid[nlocal] == 0) ellipsoid[nlocal] = -1; else if (ellipsoid[nlocal] == 1) ellipsoid[nlocal] = 0; else error->one(FLERR,"Invalid ellipsoidflag in Atoms section of data file"); - rmass[nlocal] = atof(values[3]); + rmass[nlocal] = utils::numeric(FLERR,values[3],true,lmp); if (rmass[nlocal] <= 0.0) error->one(FLERR,"Invalid density in Atoms section of data file"); @@ -1178,12 +1188,12 @@ void AtomVecEllipsoid::data_atom(double *coord, imageint imagetmp, int AtomVecEllipsoid::data_atom_hybrid(int nlocal, char **values) { - ellipsoid[nlocal] = atoi(values[0]); + ellipsoid[nlocal] = utils::inumeric(FLERR,values[0],true,lmp); if (ellipsoid[nlocal] == 0) ellipsoid[nlocal] = -1; else if (ellipsoid[nlocal] == 1) ellipsoid[nlocal] = 0; else error->one(FLERR,"Invalid atom type in Atoms section of data file"); - rmass[nlocal] = atof(values[1]); + rmass[nlocal] = utils::numeric(FLERR,values[1],true,lmp); if (rmass[nlocal] <= 0.0) error->one(FLERR,"Invalid density in Atoms section of data file"); @@ -1202,17 +1212,17 @@ void AtomVecEllipsoid::data_atom_bonus(int m, char **values) if (nlocal_bonus == nmax_bonus) grow_bonus(); double *shape = bonus[nlocal_bonus].shape; - shape[0] = 0.5 * atof(values[0]); - shape[1] = 0.5 * atof(values[1]); - shape[2] = 0.5 * atof(values[2]); + shape[0] = 0.5 * utils::numeric(FLERR,values[0],true,lmp); + shape[1] = 0.5 * utils::numeric(FLERR,values[1],true,lmp); + shape[2] = 0.5 * utils::numeric(FLERR,values[2],true,lmp); if (shape[0] <= 0.0 || shape[1] <= 0.0 || shape[2] <= 0.0) error->one(FLERR,"Invalid shape in Ellipsoids section of data file"); double *quat = bonus[nlocal_bonus].quat; - quat[0] = atof(values[3]); - quat[1] = atof(values[4]); - quat[2] = atof(values[5]); - quat[3] = atof(values[6]); + quat[0] = utils::numeric(FLERR,values[3],true,lmp); + quat[1] = utils::numeric(FLERR,values[4],true,lmp); + quat[2] = utils::numeric(FLERR,values[5],true,lmp); + quat[3] = utils::numeric(FLERR,values[6],true,lmp); MathExtra::qnormalize(quat); // reset ellipsoid mass @@ -1230,12 +1240,12 @@ void AtomVecEllipsoid::data_atom_bonus(int m, char **values) void AtomVecEllipsoid::data_vel(int m, char **values) { - v[m][0] = atof(values[0]); - v[m][1] = atof(values[1]); - v[m][2] = atof(values[2]); - angmom[m][0] = atof(values[3]); - angmom[m][1] = atof(values[4]); - angmom[m][2] = atof(values[5]); + v[m][0] = utils::numeric(FLERR,values[0],true,lmp); + v[m][1] = utils::numeric(FLERR,values[1],true,lmp); + v[m][2] = utils::numeric(FLERR,values[2],true,lmp); + angmom[m][0] = utils::numeric(FLERR,values[3],true,lmp); + angmom[m][1] = utils::numeric(FLERR,values[4],true,lmp); + angmom[m][2] = utils::numeric(FLERR,values[5],true,lmp); } /* ---------------------------------------------------------------------- @@ -1244,9 +1254,9 @@ void AtomVecEllipsoid::data_vel(int m, char **values) int AtomVecEllipsoid::data_vel_hybrid(int m, char **values) { - angmom[m][0] = atof(values[0]); - angmom[m][1] = atof(values[1]); - angmom[m][2] = atof(values[2]); + angmom[m][0] = utils::numeric(FLERR,values[0],true,lmp); + angmom[m][1] = utils::numeric(FLERR,values[1],true,lmp); + angmom[m][2] = utils::numeric(FLERR,values[2],true,lmp); return 3; } diff --git a/src/atom_vec_hybrid.cpp b/src/atom_vec_hybrid.cpp index 7e1fb01e5d..18f6fb567d 100644 --- a/src/atom_vec_hybrid.cpp +++ b/src/atom_vec_hybrid.cpp @@ -16,10 +16,12 @@ #include "atom_vec_hybrid.h" #include "atom.h" #include "domain.h" +#include "force.h" #include "modify.h" #include "fix.h" #include "memory.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; @@ -862,8 +864,8 @@ void AtomVecHybrid::data_atom(double *coord, imageint imagetmp, char **values) int nlocal = atom->nlocal; if (nlocal == nmax) grow(0); - tag[nlocal] = ATOTAGINT(values[0]); - type[nlocal] = atoi(values[1]); + tag[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp); + type[nlocal] = utils::inumeric(FLERR,values[1],true,lmp); if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes) error->one(FLERR,"Invalid atom type in Atoms section of data file"); @@ -903,9 +905,9 @@ void AtomVecHybrid::data_atom(double *coord, imageint imagetmp, char **values) void AtomVecHybrid::data_vel(int m, char **values) { - v[m][0] = atof(values[0]); - v[m][1] = atof(values[1]); - v[m][2] = atof(values[2]); + v[m][0] = utils::numeric(FLERR,values[0],true,lmp); + v[m][1] = utils::numeric(FLERR,values[1],true,lmp); + v[m][2] = utils::numeric(FLERR,values[2],true,lmp); // each sub-style parses sub-style specific values diff --git a/src/atom_vec_line.cpp b/src/atom_vec_line.cpp index 020b622c93..ba59b3d17a 100644 --- a/src/atom_vec_line.cpp +++ b/src/atom_vec_line.cpp @@ -24,6 +24,7 @@ #include "math_const.h" #include "memory.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; using namespace MathConst; @@ -1035,18 +1036,18 @@ void AtomVecLine::data_atom(double *coord, imageint imagetmp, char **values) int nlocal = atom->nlocal; if (nlocal == nmax) grow(0); - tag[nlocal] = ATOTAGINT(values[0]); - molecule[nlocal] = ATOTAGINT(values[1]); - type[nlocal] = atoi(values[2]); + tag[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp); + molecule[nlocal] = utils::tnumeric(FLERR,values[1],true,lmp); + type[nlocal] = utils::inumeric(FLERR,values[2],true,lmp); if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes) error->one(FLERR,"Invalid atom type in Atoms section of data file"); - line[nlocal] = atoi(values[3]); + line[nlocal] = utils::inumeric(FLERR,values[3],true,lmp); if (line[nlocal] == 0) line[nlocal] = -1; else if (line[nlocal] == 1) line[nlocal] = 0; else error->one(FLERR,"Invalid lineflag in Atoms section of data file"); - rmass[nlocal] = atof(values[4]); + rmass[nlocal] = utils::numeric(FLERR,values[4],true,lmp); if (rmass[nlocal] <= 0.0) error->one(FLERR,"Invalid density in Atoms section of data file"); @@ -1080,14 +1081,14 @@ void AtomVecLine::data_atom(double *coord, imageint imagetmp, char **values) int AtomVecLine::data_atom_hybrid(int nlocal, char **values) { - molecule[nlocal] = ATOTAGINT(values[0]); + molecule[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp); - line[nlocal] = atoi(values[1]); + line[nlocal] = utils::inumeric(FLERR,values[1],true,lmp); if (line[nlocal] == 0) line[nlocal] = -1; else if (line[nlocal] == 1) line[nlocal] = 0; else error->one(FLERR,"Invalid atom type in Atoms section of data file"); - rmass[nlocal] = atof(values[2]); + rmass[nlocal] = utils::numeric(FLERR,values[2],true,lmp); if (rmass[nlocal] <= 0.0) error->one(FLERR,"Invalid density in Atoms section of data file"); @@ -1110,10 +1111,10 @@ void AtomVecLine::data_atom_bonus(int m, char **values) if (nlocal_bonus == nmax_bonus) grow_bonus(); - double x1 = atof(values[0]); - double y1 = atof(values[1]); - double x2 = atof(values[2]); - double y2 = atof(values[3]); + double x1 = utils::numeric(FLERR,values[0],true,lmp); + double y1 = utils::numeric(FLERR,values[1],true,lmp); + double x2 = utils::numeric(FLERR,values[2],true,lmp); + double y2 = utils::numeric(FLERR,values[3],true,lmp); double dx = x2 - x1; double dy = y2 - y1; double length = sqrt(dx*dx + dy*dy); @@ -1150,12 +1151,12 @@ void AtomVecLine::data_atom_bonus(int m, char **values) void AtomVecLine::data_vel(int m, char **values) { - v[m][0] = atof(values[0]); - v[m][1] = atof(values[1]); - v[m][2] = atof(values[2]); - omega[m][0] = atof(values[3]); - omega[m][1] = atof(values[4]); - omega[m][2] = atof(values[5]); + v[m][0] = utils::numeric(FLERR,values[0],true,lmp); + v[m][1] = utils::numeric(FLERR,values[1],true,lmp); + v[m][2] = utils::numeric(FLERR,values[2],true,lmp); + omega[m][0] = utils::numeric(FLERR,values[3],true,lmp); + omega[m][1] = utils::numeric(FLERR,values[4],true,lmp); + omega[m][2] = utils::numeric(FLERR,values[5],true,lmp); } /* ---------------------------------------------------------------------- @@ -1164,9 +1165,9 @@ void AtomVecLine::data_vel(int m, char **values) int AtomVecLine::data_vel_hybrid(int m, char **values) { - omega[m][0] = atof(values[0]); - omega[m][1] = atof(values[1]); - omega[m][2] = atof(values[2]); + omega[m][0] = utils::numeric(FLERR,values[0],true,lmp); + omega[m][1] = utils::numeric(FLERR,values[1],true,lmp); + omega[m][2] = utils::numeric(FLERR,values[2],true,lmp); return 3; } diff --git a/src/atom_vec_sphere.cpp b/src/atom_vec_sphere.cpp index dec98e5200..2a77ec418b 100644 --- a/src/atom_vec_sphere.cpp +++ b/src/atom_vec_sphere.cpp @@ -25,6 +25,7 @@ #include "math_const.h" #include "memory.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; using namespace MathConst; @@ -964,16 +965,16 @@ void AtomVecSphere::data_atom(double *coord, imageint imagetmp, char **values) int nlocal = atom->nlocal; if (nlocal == nmax) grow(0); - tag[nlocal] = ATOTAGINT(values[0]); - type[nlocal] = atoi(values[1]); + tag[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp); + type[nlocal] = utils::inumeric(FLERR,values[1],true,lmp); if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes) error->one(FLERR,"Invalid atom type in Atoms section of data file"); - radius[nlocal] = 0.5 * atof(values[2]); + radius[nlocal] = 0.5 * utils::numeric(FLERR,values[2],true,lmp); if (radius[nlocal] < 0.0) error->one(FLERR,"Invalid radius in Atoms section of data file"); - double density = atof(values[3]); + double density = utils::numeric(FLERR,values[3],true,lmp); if (density <= 0.0) error->one(FLERR,"Invalid density in Atoms section of data file"); @@ -1006,11 +1007,11 @@ void AtomVecSphere::data_atom(double *coord, imageint imagetmp, char **values) int AtomVecSphere::data_atom_hybrid(int nlocal, char **values) { - radius[nlocal] = 0.5 * atof(values[0]); + radius[nlocal] = 0.5 * utils::numeric(FLERR,values[0],true,lmp); if (radius[nlocal] < 0.0) error->one(FLERR,"Invalid radius in Atoms section of data file"); - double density = atof(values[1]); + double density = utils::numeric(FLERR,values[1],true,lmp); if (density <= 0.0) error->one(FLERR,"Invalid density in Atoms section of data file"); @@ -1028,12 +1029,12 @@ int AtomVecSphere::data_atom_hybrid(int nlocal, char **values) void AtomVecSphere::data_vel(int m, char **values) { - v[m][0] = atof(values[0]); - v[m][1] = atof(values[1]); - v[m][2] = atof(values[2]); - omega[m][0] = atof(values[3]); - omega[m][1] = atof(values[4]); - omega[m][2] = atof(values[5]); + v[m][0] = utils::numeric(FLERR,values[0],true,lmp); + v[m][1] = utils::numeric(FLERR,values[1],true,lmp); + v[m][2] = utils::numeric(FLERR,values[2],true,lmp); + omega[m][0] = utils::numeric(FLERR,values[3],true,lmp); + omega[m][1] = utils::numeric(FLERR,values[4],true,lmp); + omega[m][2] = utils::numeric(FLERR,values[5],true,lmp); } /* ---------------------------------------------------------------------- @@ -1042,9 +1043,9 @@ void AtomVecSphere::data_vel(int m, char **values) int AtomVecSphere::data_vel_hybrid(int m, char **values) { - omega[m][0] = atof(values[0]); - omega[m][1] = atof(values[1]); - omega[m][2] = atof(values[2]); + omega[m][0] = utils::numeric(FLERR,values[0],true,lmp); + omega[m][1] = utils::numeric(FLERR,values[1],true,lmp); + omega[m][2] = utils::numeric(FLERR,values[2],true,lmp); return 3; } diff --git a/src/atom_vec_tri.cpp b/src/atom_vec_tri.cpp index 8fbe0a92dc..45418b35fd 100644 --- a/src/atom_vec_tri.cpp +++ b/src/atom_vec_tri.cpp @@ -25,6 +25,7 @@ #include "math_const.h" #include "memory.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; using namespace MathConst; @@ -1434,18 +1435,18 @@ void AtomVecTri::data_atom(double *coord, imageint imagetmp, char **values) int nlocal = atom->nlocal; if (nlocal == nmax) grow(0); - tag[nlocal] = ATOTAGINT(values[0]); - molecule[nlocal] = ATOTAGINT(values[1]); - type[nlocal] = atoi(values[2]); + tag[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp); + molecule[nlocal] = utils::tnumeric(FLERR,values[1],true,lmp); + type[nlocal] = utils::inumeric(FLERR,values[2],true,lmp); if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes) error->one(FLERR,"Invalid atom type in Atoms section of data file"); - tri[nlocal] = atoi(values[3]); + tri[nlocal] = utils::inumeric(FLERR,values[3],true,lmp); if (tri[nlocal] == 0) tri[nlocal] = -1; else if (tri[nlocal] == 1) tri[nlocal] = 0; else error->one(FLERR,"Invalid triflag in Atoms section of data file"); - rmass[nlocal] = atof(values[4]); + rmass[nlocal] = utils::numeric(FLERR,values[4],true,lmp); if (rmass[nlocal] <= 0.0) error->one(FLERR,"Invalid density in Atoms section of data file"); @@ -1482,14 +1483,14 @@ void AtomVecTri::data_atom(double *coord, imageint imagetmp, char **values) int AtomVecTri::data_atom_hybrid(int nlocal, char **values) { - molecule[nlocal] = ATOTAGINT(values[0]); + molecule[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp); - tri[nlocal] = atoi(values[1]); + tri[nlocal] = utils::inumeric(FLERR,values[1],true,lmp); if (tri[nlocal] == 0) tri[nlocal] = -1; else if (tri[nlocal] == 1) tri[nlocal] = 0; else error->one(FLERR,"Invalid atom type in Atoms section of data file"); - rmass[nlocal] = atof(values[2]); + rmass[nlocal] = utils::numeric(FLERR,values[2],true,lmp); if (rmass[nlocal] <= 0.0) error->one(FLERR,"Invalid density in Atoms section of data file"); @@ -1513,15 +1514,15 @@ void AtomVecTri::data_atom_bonus(int m, char **values) if (nlocal_bonus == nmax_bonus) grow_bonus(); double c1[3],c2[3],c3[3]; - c1[0] = atof(values[0]); - c1[1] = atof(values[1]); - c1[2] = atof(values[2]); - c2[0] = atof(values[3]); - c2[1] = atof(values[4]); - c2[2] = atof(values[5]); - c3[0] = atof(values[6]); - c3[1] = atof(values[7]); - c3[2] = atof(values[8]); + c1[0] = utils::numeric(FLERR,values[0],true,lmp); + c1[1] = utils::numeric(FLERR,values[1],true,lmp); + c1[2] = utils::numeric(FLERR,values[2],true,lmp); + c2[0] = utils::numeric(FLERR,values[3],true,lmp); + c2[1] = utils::numeric(FLERR,values[4],true,lmp); + c2[2] = utils::numeric(FLERR,values[5],true,lmp); + c3[0] = utils::numeric(FLERR,values[6],true,lmp); + c3[1] = utils::numeric(FLERR,values[7],true,lmp); + c3[2] = utils::numeric(FLERR,values[8],true,lmp); // check for duplicate points @@ -1641,15 +1642,15 @@ void AtomVecTri::data_atom_bonus(int m, char **values) void AtomVecTri::data_vel(int m, char **values) { - v[m][0] = atof(values[0]); - v[m][1] = atof(values[1]); - v[m][2] = atof(values[2]); - omega[m][0] = atof(values[3]); - omega[m][1] = atof(values[4]); - omega[m][2] = atof(values[5]); - angmom[m][0] = atof(values[6]); - angmom[m][1] = atof(values[7]); - angmom[m][2] = atof(values[8]); + v[m][0] = utils::numeric(FLERR,values[0],true,lmp); + v[m][1] = utils::numeric(FLERR,values[1],true,lmp); + v[m][2] = utils::numeric(FLERR,values[2],true,lmp); + omega[m][0] = utils::numeric(FLERR,values[3],true,lmp); + omega[m][1] = utils::numeric(FLERR,values[4],true,lmp); + omega[m][2] = utils::numeric(FLERR,values[5],true,lmp); + angmom[m][0] = utils::numeric(FLERR,values[6],true,lmp); + angmom[m][1] = utils::numeric(FLERR,values[7],true,lmp); + angmom[m][2] = utils::numeric(FLERR,values[8],true,lmp); } /* ---------------------------------------------------------------------- @@ -1658,12 +1659,12 @@ void AtomVecTri::data_vel(int m, char **values) int AtomVecTri::data_vel_hybrid(int m, char **values) { - omega[m][0] = atof(values[0]); - omega[m][1] = atof(values[1]); - omega[m][2] = atof(values[2]); - angmom[m][0] = atof(values[3]); - angmom[m][1] = atof(values[4]); - angmom[m][2] = atof(values[5]); + omega[m][0] = utils::numeric(FLERR,values[0],true,lmp); + omega[m][1] = utils::numeric(FLERR,values[1],true,lmp); + omega[m][2] = utils::numeric(FLERR,values[2],true,lmp); + angmom[m][0] = utils::numeric(FLERR,values[3],true,lmp); + angmom[m][1] = utils::numeric(FLERR,values[4],true,lmp); + angmom[m][2] = utils::numeric(FLERR,values[5],true,lmp); return 6; } diff --git a/src/compute_com.cpp b/src/compute_com.cpp index 27606cbc6f..2496aa9446 100644 --- a/src/compute_com.cpp +++ b/src/compute_com.cpp @@ -29,7 +29,7 @@ ComputeCOM::ComputeCOM(LAMMPS *lmp, int narg, char **arg) : size_vector = 3; extvector = 0; - vector = new double[3]; + vector = new double[size_vector]; } /* ---------------------------------------------------------------------- */ diff --git a/src/compute_group_group.cpp b/src/compute_group_group.cpp index e55f679b2e..17e8737350 100644 --- a/src/compute_group_group.cpp +++ b/src/compute_group_group.cpp @@ -105,7 +105,7 @@ ComputeGroupGroup::ComputeGroupGroup(LAMMPS *lmp, int narg, char **arg) : } else error->all(FLERR,"Illegal compute group/group command"); } - vector = new double[3]; + vector = new double[size_vector]; } /* ---------------------------------------------------------------------- */ diff --git a/src/compute_gyration.cpp b/src/compute_gyration.cpp index f8d19853e0..0e29c0d667 100644 --- a/src/compute_gyration.cpp +++ b/src/compute_gyration.cpp @@ -33,7 +33,7 @@ ComputeGyration::ComputeGyration(LAMMPS *lmp, int narg, char **arg) : extscalar = 0; extvector = 0; - vector = new double[6]; + vector = new double[size_vector]; } /* ---------------------------------------------------------------------- */ diff --git a/src/compute_heat_flux.cpp b/src/compute_heat_flux.cpp index e402da7842..0b37865034 100644 --- a/src/compute_heat_flux.cpp +++ b/src/compute_heat_flux.cpp @@ -70,7 +70,7 @@ ComputeHeatFlux::ComputeHeatFlux(LAMMPS *lmp, int narg, char **arg) : error->all(FLERR, "Compute heat/flux compute ID does not compute stress/atom"); - vector = new double[6]; + vector = new double[size_vector]; } /* ---------------------------------------------------------------------- */ diff --git a/src/compute_msd.cpp b/src/compute_msd.cpp index fc47b2609a..608d3e6b33 100644 --- a/src/compute_msd.cpp +++ b/src/compute_msd.cpp @@ -115,7 +115,7 @@ ComputeMSD::ComputeMSD(LAMMPS *lmp, int narg, char **arg) : // displacement vector - vector = new double[4]; + vector = new double[size_vector]; } /* ---------------------------------------------------------------------- */ diff --git a/src/compute_pressure.cpp b/src/compute_pressure.cpp index dde02a5aed..978cad0cad 100644 --- a/src/compute_pressure.cpp +++ b/src/compute_pressure.cpp @@ -101,7 +101,7 @@ ComputePressure::ComputePressure(LAMMPS *lmp, int narg, char **arg) : error->all(FLERR,"Compute pressure requires temperature ID " "to include kinetic energy"); - vector = new double[6]; + vector = new double[size_vector]; nvirial = 0; vptr = NULL; } diff --git a/src/compute_temp.cpp b/src/compute_temp.cpp index f7d3a890ec..70a7734593 100644 --- a/src/compute_temp.cpp +++ b/src/compute_temp.cpp @@ -37,7 +37,7 @@ ComputeTemp::ComputeTemp(LAMMPS *lmp, int narg, char **arg) : extvector = 1; tempflag = 1; - vector = new double[6]; + vector = new double[size_vector]; } /* ---------------------------------------------------------------------- */ diff --git a/src/compute_temp_chunk.cpp b/src/compute_temp_chunk.cpp index 920515e05c..396492e18d 100644 --- a/src/compute_temp_chunk.cpp +++ b/src/compute_temp_chunk.cpp @@ -125,7 +125,7 @@ ComputeTempChunk::ComputeTempChunk(LAMMPS *lmp, int narg, char **arg) : // vector data - vector = new double[6]; + vector = new double[size_vector]; // chunk-based data diff --git a/src/compute_temp_com.cpp b/src/compute_temp_com.cpp index f2ad40ea43..c46a17497f 100644 --- a/src/compute_temp_com.cpp +++ b/src/compute_temp_com.cpp @@ -39,7 +39,7 @@ ComputeTempCOM::ComputeTempCOM(LAMMPS *lmp, int narg, char **arg) : tempflag = 1; tempbias = 1; - vector = new double[6]; + vector = new double[size_vector]; } /* ---------------------------------------------------------------------- */ diff --git a/src/compute_temp_deform.cpp b/src/compute_temp_deform.cpp index 39780b5cf6..280c17dd08 100644 --- a/src/compute_temp_deform.cpp +++ b/src/compute_temp_deform.cpp @@ -48,7 +48,7 @@ ComputeTempDeform::ComputeTempDeform(LAMMPS *lmp, int narg, char **arg) : maxbias = 0; vbiasall = NULL; - vector = new double[6]; + vector = new double[size_vector]; } /* ---------------------------------------------------------------------- */ diff --git a/src/compute_temp_partial.cpp b/src/compute_temp_partial.cpp index 4425aebdda..ee72ba3e74 100644 --- a/src/compute_temp_partial.cpp +++ b/src/compute_temp_partial.cpp @@ -49,7 +49,7 @@ ComputeTempPartial::ComputeTempPartial(LAMMPS *lmp, int narg, char **arg) : maxbias = 0; vbiasall = NULL; - vector = new double[6]; + vector = new double[size_vector]; } /* ---------------------------------------------------------------------- */ diff --git a/src/compute_temp_ramp.cpp b/src/compute_temp_ramp.cpp index ba572645f3..36e7f51ce4 100644 --- a/src/compute_temp_ramp.cpp +++ b/src/compute_temp_ramp.cpp @@ -101,7 +101,7 @@ ComputeTempRamp::ComputeTempRamp(LAMMPS *lmp, int narg, char **arg) : maxbias = 0; vbiasall = NULL; - vector = new double[6]; + vector = new double[size_vector]; } /* ---------------------------------------------------------------------- */ diff --git a/src/compute_temp_region.cpp b/src/compute_temp_region.cpp index 4aa4dac0a1..0c54aeb63c 100644 --- a/src/compute_temp_region.cpp +++ b/src/compute_temp_region.cpp @@ -49,7 +49,7 @@ ComputeTempRegion::ComputeTempRegion(LAMMPS *lmp, int narg, char **arg) : maxbias = 0; vbiasall = NULL; - vector = new double[6]; + vector = new double[size_vector]; } /* ---------------------------------------------------------------------- */ diff --git a/src/compute_temp_sphere.cpp b/src/compute_temp_sphere.cpp index 651da6dee5..23e74634b5 100644 --- a/src/compute_temp_sphere.cpp +++ b/src/compute_temp_sphere.cpp @@ -72,7 +72,7 @@ ComputeTempSphere::ComputeTempSphere(LAMMPS *lmp, int narg, char **arg) : if (mode == ROTATE) extra_dof = 0; - vector = new double[6]; + vector = new double[size_vector]; // error checks diff --git a/src/compute_vacf.cpp b/src/compute_vacf.cpp index 3ef3acf0bf..d46b8b5fa0 100644 --- a/src/compute_vacf.cpp +++ b/src/compute_vacf.cpp @@ -75,7 +75,7 @@ ComputeVACF::ComputeVACF(LAMMPS *lmp, int narg, char **arg) : // displacement vector - vector = new double[4]; + vector = new double[size_vector]; } /* ---------------------------------------------------------------------- */ diff --git a/src/fix_langevin.cpp b/src/fix_langevin.cpp index 36ea47daf6..3f2ec20db0 100644 --- a/src/fix_langevin.cpp +++ b/src/fix_langevin.cpp @@ -304,7 +304,6 @@ void FixLangevin::post_force(int /*vflag*/) // this avoids testing them inside inner loop: // TSTYLEATOM, GJF, TALLY, BIAS, RMASS, ZERO -#ifdef TEMPLATED_FIX_LANGEVIN if (tstyle == ATOM) if (gjfflag) if (tallyflag) @@ -431,10 +430,6 @@ void FixLangevin::post_force(int /*vflag*/) else if (zeroflag) post_force_templated<0,0,0,0,0,1>(); else post_force_templated<0,0,0,0,0,0>(); -#else - post_force_untemplated(int(tstyle==ATOM), gjfflag, tallyflag, - int(tbiasflag==BIAS), int(rmass!=NULL), zeroflag); -#endif } /* ---------------------------------------------------------------------- */ @@ -448,15 +443,9 @@ void FixLangevin::post_force_respa(int vflag, int ilevel, int /*iloop*/) modify forces using one of the many Langevin styles ------------------------------------------------------------------------- */ -#ifdef TEMPLATED_FIX_LANGEVIN template < int Tp_TSTYLEATOM, int Tp_GJF, int Tp_TALLY, int Tp_BIAS, int Tp_RMASS, int Tp_ZERO > void FixLangevin::post_force_templated() -#else -void FixLangevin::post_force_untemplated - (int Tp_TSTYLEATOM, int Tp_GJF, int Tp_TALLY, - int Tp_BIAS, int Tp_RMASS, int Tp_ZERO) -#endif { double gamma1,gamma2; diff --git a/src/fix_langevin.h b/src/fix_langevin.h index 024e7a9539..4b5570ac2e 100644 --- a/src/fix_langevin.h +++ b/src/fix_langevin.h @@ -72,16 +72,10 @@ class FixLangevin : public Fix { class RanMars *random; int seed; - // comment next line to turn off templating -#define TEMPLATED_FIX_LANGEVIN -#ifdef TEMPLATED_FIX_LANGEVIN template < int Tp_TSTYLEATOM, int Tp_GJF, int Tp_TALLY, int Tp_BIAS, int Tp_RMASS, int Tp_ZERO > void post_force_templated(); -#else - void post_force_untemplated(int, int, int, - int, int, int); -#endif + void omega_thermostat(); void angmom_thermostat(); void compute_target(); diff --git a/src/fix_tmd.cpp b/src/fix_tmd.cpp index 4cbb244bc0..10315a750d 100644 --- a/src/fix_tmd.cpp +++ b/src/fix_tmd.cpp @@ -30,6 +30,7 @@ #include "force.h" #include "memory.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; using namespace FixConst; @@ -164,7 +165,7 @@ void FixTMD::init() dtv = update->dt; dtf = update->dt * force->ftm2v; - if (strstr(update->integrate_style,"respa")) + if (utils::strmatch(update->integrate_style,"^respa")) step_respa = ((Respa *) update->integrate)->step; } @@ -423,21 +424,27 @@ void FixTMD::readfile(char *file) *next = '\0'; if (firstline) { - if (strstr(bufptr,"xlo xhi")) { + if (utils::strmatch(bufptr,"^\\s*\\f+\\s+\\f+\\s+xlo\\s+xhi")) { double lo,hi; - sscanf(bufptr,"%lg %lg",&lo,&hi); + n = sscanf(bufptr,"%lg %lg",&lo,&hi); + if (n != 2) + error->all(FLERR,"Incorrect format in TMD target file"); xprd = hi - lo; bufptr = next + 1; continue; - } else if (strstr(bufptr,"ylo yhi")) { + } else if (utils::strmatch(bufptr,"^\\s*\\f+\\s+\\f+\\s+ylo\\s+yhi")) { double lo,hi; - sscanf(bufptr,"%lg %lg",&lo,&hi); + n = sscanf(bufptr,"%lg %lg",&lo,&hi); + if (n != 2) + error->all(FLERR,"Incorrect format in TMD target file"); yprd = hi - lo; bufptr = next + 1; continue; - } else if (strstr(bufptr,"zlo zhi")) { + } else if (utils::strmatch(bufptr,"^\\s*\\f+\\s+\\f+\\s+zlo\\s+zhi")) { double lo,hi; - sscanf(bufptr,"%lg %lg",&lo,&hi); + n = sscanf(bufptr,"%lg %lg",&lo,&hi); + if (n != 2) + error->all(FLERR,"Incorrect format in TMD target file"); zprd = hi - lo; bufptr = next + 1; continue; @@ -455,14 +462,13 @@ void FixTMD::readfile(char *file) } if (imageflag) - n = sscanf(bufptr,TAGINT_FORMAT " %lg %lg %lg %d %d %d", - &itag,&x,&y,&z,&ix,&iy,&iz); + n = 7 - sscanf(bufptr,TAGINT_FORMAT " %lg %lg %lg %d %d %d", + &itag,&x,&y,&z,&ix,&iy,&iz); else - n = sscanf(bufptr,TAGINT_FORMAT " %lg %lg %lg",&itag,&x,&y,&z); + n = 4 - sscanf(bufptr,TAGINT_FORMAT " %lg %lg %lg",&itag,&x,&y,&z); - if (n < 0) { - if (me == 0) error->warning(FLERR,"Ignoring empty or incorrectly" - " formatted line in target file"); + if (n != 0) { + error->all(FLERR,"Incorrectly formatted line in TMD target file"); bufptr = next + 1; continue; } diff --git a/src/input.cpp b/src/input.cpp index bb633d4338..08e3655437 100644 --- a/src/input.cpp +++ b/src/input.cpp @@ -82,7 +82,6 @@ Input::Input(LAMMPS *lmp, int argc, char **argv) : Pointers(lmp) label_active = 0; labelstr = NULL; jump_skip = 0; - ifthenelse_flag = 0; if (me == 0) { nfile = 1; @@ -959,11 +958,10 @@ void Input::ifthenelse() ncommands++; } - ifthenelse_flag = 1; - for (int i = 0; i < ncommands; i++) one(commands[i]); - ifthenelse_flag = 0; - - for (int i = 0; i < ncommands; i++) delete [] commands[i]; + for (int i = 0; i < ncommands; i++) { + one(commands[i]); + delete [] commands[i]; + } delete [] commands; return; @@ -1015,13 +1013,10 @@ void Input::ifthenelse() // execute the list of commands - ifthenelse_flag = 1; - for (int i = 0; i < ncommands; i++) one(commands[i]); - ifthenelse_flag = 0; - - // clean up - - for (int i = 0; i < ncommands; i++) delete [] commands[i]; + for (int i = 0; i < ncommands; i++) { + one(commands[i]); + delete [] commands[i]; + } delete [] commands; return; @@ -1034,13 +1029,6 @@ void Input::include() { if (narg != 1) error->all(FLERR,"Illegal include command"); - // do not allow include inside an if command - // NOTE: this check will fail if a 2nd if command was inside the if command - // and came before the include - - if (ifthenelse_flag) - error->all(FLERR,"Cannot use include command within an if command"); - if (me == 0) { if (nfile == maxfile) error->one(FLERR,"Too many nested levels of input scripts"); diff --git a/src/input.h b/src/input.h index 3665c9ce8f..dc5a2670d4 100644 --- a/src/input.h +++ b/src/input.h @@ -56,7 +56,6 @@ class Input : protected Pointers { int label_active; // 0 = no label, 1 = looking for label char *labelstr; // label string being looked for int jump_skip; // 1 if skipping next jump, 0 otherwise - int ifthenelse_flag; // 1 if executing commands inside an if-then-else FILE **infiles; // list of open input files diff --git a/src/nbin.cpp b/src/nbin.cpp index a30b76cca0..3e50148a04 100644 --- a/src/nbin.cpp +++ b/src/nbin.cpp @@ -35,6 +35,8 @@ NBin::NBin(LAMMPS *lmp) : Pointers(lmp) dimension = domain->dimension; triclinic = domain->triclinic; + + kokkos = 0; } /* ---------------------------------------------------------------------- */ diff --git a/src/nbin.h b/src/nbin.h index d6022a6a35..54b8da171d 100644 --- a/src/nbin.h +++ b/src/nbin.h @@ -47,6 +47,10 @@ class NBin : protected Pointers { virtual void setup_bins(int) = 0; virtual void bin_atoms() = 0; + // Kokkos package + + int kokkos; // 1 if class stores Kokkos data + protected: // data from Neighbor class diff --git a/src/procmap.cpp b/src/procmap.cpp index 9d1ed83e73..8207b61f4c 100644 --- a/src/procmap.cpp +++ b/src/procmap.cpp @@ -301,7 +301,8 @@ void ProcMap::custom_grid(char *cfile, int nprocs, MPI_Bcast(&n,1,MPI_INT,0,world); MPI_Bcast(line,n,MPI_CHAR,0,world); - sscanf(line,"%d %d %d",&procgrid[0],&procgrid[1],&procgrid[2]); + int rv = sscanf(line,"%d %d %d",&procgrid[0],&procgrid[1],&procgrid[2]); + if (rv != 3) error->all(FLERR,"Processors custom grid file is inconsistent"); int flag = 0; if (procgrid[0]*procgrid[1]*procgrid[2] != nprocs) flag = 1; @@ -320,8 +321,10 @@ void ProcMap::custom_grid(char *cfile, int nprocs, for (int i = 0; i < nprocs; i++) { if (!fgets(line,MAXLINE,fp)) error->one(FLERR,"Unexpected end of custom file"); - sscanf(line,"%d %d %d %d", - &cmap[i][0],&cmap[i][1],&cmap[i][2],&cmap[i][3]); + rv = sscanf(line,"%d %d %d %d", + &cmap[i][0],&cmap[i][1],&cmap[i][2],&cmap[i][3]); + if (rv != 4) + error->one(FLERR,"Processors custom grid file is inconsistent"); } fclose(fp); } diff --git a/src/read_data.cpp b/src/read_data.cpp index e70a526c38..989f989269 100644 --- a/src/read_data.cpp +++ b/src/read_data.cpp @@ -45,6 +45,7 @@ #include "irregular.h" #include "error.h" #include "memory.h" +#include "utils.h" using namespace LAMMPS_NS; @@ -999,74 +1000,115 @@ void ReadData::header(int firstpass) // customize for new header lines // check for triangles before angles so "triangles" not matched as "angles" int extra_flag_value = 0; + int rv; - if (strstr(line,"atoms")) { - sscanf(line,BIGINT_FORMAT,&natoms); + if (utils::strmatch(line,"^\\s*\\d+\\s+atoms\\s")) { + rv = sscanf(line,BIGINT_FORMAT,&natoms); + if (rv != 1) + error->all(FLERR,"Could not parse 'atoms' line in data file header"); if (addflag == NONE) atom->natoms = natoms; else if (firstpass) atom->natoms += natoms; - } else if (strstr(line,"ellipsoids")) { + } else if (utils::strmatch(line,"^\\s*\\d+\\s+ellipsoids\\s")) { if (!avec_ellipsoid) error->all(FLERR,"No ellipsoids allowed with this atom style"); - sscanf(line,BIGINT_FORMAT,&nellipsoids); + rv = sscanf(line,BIGINT_FORMAT,&nellipsoids); + if (rv != 1) + error->all(FLERR,"Could not parse 'ellipsoids' line in data file header"); if (addflag == NONE) atom->nellipsoids = nellipsoids; else if (firstpass) atom->nellipsoids += nellipsoids; - } else if (strstr(line,"lines")) { + } else if (utils::strmatch(line,"^\\s*\\d+\\s+lines\\s")) { if (!avec_line) error->all(FLERR,"No lines allowed with this atom style"); - sscanf(line,BIGINT_FORMAT,&nlines); + rv = sscanf(line,BIGINT_FORMAT,&nlines); + if (rv != 1) + error->all(FLERR,"Could not parse 'lines' line in data file header"); if (addflag == NONE) atom->nlines = nlines; else if (firstpass) atom->nlines += nlines; - } else if (strstr(line,"triangles")) { + } else if (utils::strmatch(line,"^\\s*\\d+\\s+triangles\\s")) { if (!avec_tri) error->all(FLERR,"No triangles allowed with this atom style"); - sscanf(line,BIGINT_FORMAT,&ntris); + rv = sscanf(line,BIGINT_FORMAT,&ntris); + if (rv != 1) + error->all(FLERR,"Could not parse 'triangles' line in data file header"); if (addflag == NONE) atom->ntris = ntris; else if (firstpass) atom->ntris += ntris; - } else if (strstr(line,"bodies")) { + } else if (utils::strmatch(line,"^\\s*\\d+\\s+bodies\\s")) { if (!avec_body) error->all(FLERR,"No bodies allowed with this atom style"); - sscanf(line,BIGINT_FORMAT,&nbodies); + rv = sscanf(line,BIGINT_FORMAT,&nbodies); + if (rv != 1) + error->all(FLERR,"Could not parse 'bodies' line in data file header"); if (addflag == NONE) atom->nbodies = nbodies; else if (firstpass) atom->nbodies += nbodies; - } else if (strstr(line,"bonds")) { - sscanf(line,BIGINT_FORMAT,&nbonds); + } else if (utils::strmatch(line,"^\\s*\\d+\\s+bonds\\s")) { + rv = sscanf(line,BIGINT_FORMAT,&nbonds); + if (rv != 1) + error->all(FLERR,"Could not parse 'bonds' line in data file header"); if (addflag == NONE) atom->nbonds = nbonds; else if (firstpass) atom->nbonds += nbonds; - } else if (strstr(line,"angles")) { - sscanf(line,BIGINT_FORMAT,&nangles); + + } else if (utils::strmatch(line,"^\\s*\\d+\\s+angles\\s")) { + rv = sscanf(line,BIGINT_FORMAT,&nangles); + if (rv != 1) + error->all(FLERR,"Could not parse 'angles' line in data file header"); if (addflag == NONE) atom->nangles = nangles; else if (firstpass) atom->nangles += nangles; - } else if (strstr(line,"dihedrals")) { - sscanf(line,BIGINT_FORMAT,&ndihedrals); + + } else if (utils::strmatch(line,"^\\s*\\d+\\s+dihedrals\\s")) { + rv = sscanf(line,BIGINT_FORMAT,&ndihedrals); + if (rv != 1) + error->all(FLERR,"Could not parse 'dihedrals' line in data file header"); if (addflag == NONE) atom->ndihedrals = ndihedrals; else if (firstpass) atom->ndihedrals += ndihedrals; - } else if (strstr(line,"impropers")) { - sscanf(line,BIGINT_FORMAT,&nimpropers); + + } else if (utils::strmatch(line,"^\\s*\\d+\\s+impropers\\s")) { + rv = sscanf(line,BIGINT_FORMAT,&nimpropers); + if (rv != 1) + error->all(FLERR,"Could not parse 'impropers' line in data file header"); if (addflag == NONE) atom->nimpropers = nimpropers; else if (firstpass) atom->nimpropers += nimpropers; // Atom class type settings are only set by first data file - } else if (strstr(line,"atom types")) { - sscanf(line,"%d",&ntypes); + } else if (utils::strmatch(line,"^\\s*\\d+\\s+atom\\s+types\\s")) { + rv = sscanf(line,"%d",&ntypes); + if (rv != 1) + error->all(FLERR,"Could not parse 'atom types' line " + "in data file header"); if (addflag == NONE) atom->ntypes = ntypes + extra_atom_types; - } else if (strstr(line,"bond types")) { - sscanf(line,"%d",&nbondtypes); + + } else if (utils::strmatch(line,"\\s*\\d+\\s+bond\\s+types\\s")) { + rv = sscanf(line,"%d",&nbondtypes); + if (rv != 1) + error->all(FLERR,"Could not parse 'bond types' line " + "in data file header"); if (addflag == NONE) atom->nbondtypes = nbondtypes + extra_bond_types; - } else if (strstr(line,"angle types")) { - sscanf(line,"%d",&nangletypes); + + } else if (utils::strmatch(line,"^\\s*\\d+\\s+angle\\s+types\\s")) { + rv = sscanf(line,"%d",&nangletypes); + if (rv != 1) + error->all(FLERR,"Could not parse 'angle types' line " + "in data file header"); if (addflag == NONE) atom->nangletypes = nangletypes + extra_angle_types; - } else if (strstr(line,"dihedral types")) { - sscanf(line,"%d",&ndihedraltypes); + + } else if (utils::strmatch(line,"^\\s*\\d+\\s+dihedral\\s+types\\s")) { + rv = sscanf(line,"%d",&ndihedraltypes); + if (rv != 1) + error->all(FLERR,"Could not parse 'dihedral types' line " + "in data file header"); if (addflag == NONE) atom->ndihedraltypes = ndihedraltypes + extra_dihedral_types; - } else if (strstr(line,"improper types")) { - sscanf(line,"%d",&nimpropertypes); + + } else if (utils::strmatch(line,"^\\s*\\d+\\s+improper\\s+types\\s")) { + rv = sscanf(line,"%d",&nimpropertypes); + if (rv != 1) + error->all(FLERR,"Could not parse 'improper types' line " + "in data file header"); if (addflag == NONE) atom->nimpropertypes = nimpropertypes + extra_improper_types; @@ -1095,15 +1137,27 @@ void ReadData::header(int firstpass) // local copy of box info // so can treat differently for first vs subsequent data files - } else if (strstr(line,"xlo xhi")) { - sscanf(line,"%lg %lg",&boxlo[0],&boxhi[0]); - } else if (strstr(line,"ylo yhi")) { - sscanf(line,"%lg %lg",&boxlo[1],&boxhi[1]); - } else if (strstr(line,"zlo zhi")) { - sscanf(line,"%lg %lg",&boxlo[2],&boxhi[2]); - } else if (strstr(line,"xy xz yz")) { + } else if (utils::strmatch(line,"^\\s*\\f+\\s+\\f+\\s+xlo\\s+xhi\\s")) { + rv = sscanf(line,"%lg %lg",&boxlo[0],&boxhi[0]); + if (rv != 2) + error->all(FLERR,"Could not parse 'xlo xhi' line in data file header"); + + } else if (utils::strmatch(line,"^\\s*\\f+\\s+\\f+\\s+ylo\\s+yhi\\s")) { + rv = sscanf(line,"%lg %lg",&boxlo[1],&boxhi[1]); + if (rv != 2) + error->all(FLERR,"Could not parse 'ylo yhi' line in data file header"); + + } else if (utils::strmatch(line,"^\\s*\\f+\\s+\\f+\\s+zlo\\s+zhi\\s")) { + rv = sscanf(line,"%lg %lg",&boxlo[2],&boxhi[2]); + if (rv != 2) + error->all(FLERR,"Could not parse 'zlo zhi' line in data file header"); + + } else if (utils::strmatch(line,"^\\s*\\f+\\s+\\f+\\s+\\f+" + "\\s+xy\\s+xz\\s+yz\\s")) { triclinic = 1; - sscanf(line,"%lg %lg %lg",&xy,&xz,&yz); + rv = sscanf(line,"%lg %lg %lg",&xy,&xz,&yz); + if (rv != 3) + error->all(FLERR,"Could not parse 'xy xz yz' line in data file header"); } else break; } @@ -1638,7 +1692,7 @@ void ReadData::bonus(bigint nbonus, AtomVec *ptr, const char *type) void ReadData::bodies(int firstpass) { - int m,nchunk,nline,nmax,ninteger,ndouble,nword,ncount,onebody,tmp; + int m,nchunk,nline,nmax,ninteger,ndouble,nword,ncount,onebody,tmp,rv; char *eof; int mapflag = 0; @@ -1666,7 +1720,9 @@ void ReadData::bodies(int firstpass) while (nchunk < nmax && nline <= CHUNK-MAXBODY) { eof = fgets(&buffer[m],MAXLINE,fp); if (eof == NULL) error->one(FLERR,"Unexpected end of data file"); - sscanf(&buffer[m],"%d %d %d",&tmp,&ninteger,&ndouble); + rv = sscanf(&buffer[m],"%d %d %d",&tmp,&ninteger,&ndouble); + if (rv != 3) + error->one(FLERR,"Incorrect format in Bodies section of data file"); m += strlen(&buffer[m]); // read lines one at a time into buffer and count words diff --git a/src/read_dump.cpp b/src/read_dump.cpp index 395f4c8edd..85e2312a42 100644 --- a/src/read_dump.cpp +++ b/src/read_dump.cpp @@ -483,48 +483,52 @@ bigint ReadDump::next(bigint ncurrent, bigint nlast, int nevery, int nskip) void ReadDump::header(int fieldinfo) { - int triclinic_snap; + int boxinfo, triclinic_snap; int fieldflag,xflag,yflag,zflag; if (filereader) { for (int i = 0; i < nreader; i++) - nsnapatoms[i] = readers[i]->read_header(box,triclinic_snap,fieldinfo, + nsnapatoms[i] = readers[i]->read_header(box,boxinfo,triclinic_snap,fieldinfo, nfield,fieldtype,fieldlabel, scaleflag,wrapflag,fieldflag, xflag,yflag,zflag); } MPI_Bcast(nsnapatoms,nreader,MPI_LMP_BIGINT,0,clustercomm); + MPI_Bcast(&boxinfo,1,MPI_INT,0,clustercomm); MPI_Bcast(&triclinic_snap,1,MPI_INT,0,clustercomm); MPI_Bcast(&box[0][0],9,MPI_DOUBLE,0,clustercomm); // local copy of snapshot box parameters // used in xfield,yfield,zfield when converting dump atom to absolute coords - xlo = box[0][0]; - xhi = box[0][1]; - ylo = box[1][0]; - yhi = box[1][1]; - zlo = box[2][0]; - zhi = box[2][1]; - if (triclinic_snap) { - xy = box[0][2]; - xz = box[1][2]; - yz = box[2][2]; - double xdelta = MIN(0.0,xy); - xdelta = MIN(xdelta,xz); - xdelta = MIN(xdelta,xy+xz); - xlo = xlo - xdelta; - xdelta = MAX(0.0,xy); - xdelta = MAX(xdelta,xz); - xdelta = MAX(xdelta,xy+xz); - xhi = xhi - xdelta; - ylo = ylo - MIN(0.0,yz); - yhi = yhi - MAX(0.0,yz); + if (boxinfo) { + xlo = box[0][0]; + xhi = box[0][1]; + ylo = box[1][0]; + yhi = box[1][1]; + zlo = box[2][0]; + zhi = box[2][1]; + + if (triclinic_snap) { + xy = box[0][2]; + xz = box[1][2]; + yz = box[2][2]; + double xdelta = MIN(0.0,xy); + xdelta = MIN(xdelta,xz); + xdelta = MIN(xdelta,xy+xz); + xlo = xlo - xdelta; + xdelta = MAX(0.0,xy); + xdelta = MAX(xdelta,xz); + xdelta = MAX(xdelta,xy+xz); + xhi = xhi - xdelta; + ylo = ylo - MIN(0.0,yz); + yhi = yhi - MAX(0.0,yz); + } + xprd = xhi - xlo; + yprd = yhi - ylo; + zprd = zhi - zlo; } - xprd = xhi - xlo; - yprd = yhi - ylo; - zprd = zhi - zlo; // done if not checking fields @@ -536,17 +540,17 @@ void ReadDump::header(int fieldinfo) MPI_Bcast(&zflag,1,MPI_INT,0,clustercomm); // error check on current vs new box and fields - // triclinic_snap < 0 means no box info in file + // boxinfo == 0 means no box info in file - if (triclinic_snap < 0 && boxflag > 0) - error->all(FLERR,"No box information in dump, must use 'box no'"); - if (triclinic_snap >= 0) { - if ((triclinic_snap && !triclinic) || - (!triclinic_snap && triclinic)) + if (boxflag) { + if (!boxinfo) + error->all(FLERR,"No box information in dump, must use 'box no'"); + else if ((triclinic_snap && !triclinic) || + (!triclinic_snap && triclinic)) error->one(FLERR,"Read_dump triclinic status does not match simulation"); } - // error check on requested fields exisiting in dump file + // error check on requested fields existing in dump file if (fieldflag < 0) error->one(FLERR,"Read_dump field not found in dump file"); diff --git a/src/reader.cpp b/src/reader.cpp index cf344b37b3..5292c9c992 100644 --- a/src/reader.cpp +++ b/src/reader.cpp @@ -75,3 +75,13 @@ void Reader::close_file() else fclose(fp); fp = NULL; } + +/* ---------------------------------------------------------------------- + detect unused arguments +------------------------------------------------------------------------- */ + +void Reader::settings(int narg, char** /*args*/) +{ + if (narg > 0) + error->all(FLERR,"Illegal read_dump command"); +} diff --git a/src/reader.h b/src/reader.h index 8f36bf622a..7b31b666ba 100644 --- a/src/reader.h +++ b/src/reader.h @@ -25,11 +25,11 @@ class Reader : protected Pointers { Reader(class LAMMPS *); virtual ~Reader() {} - virtual void settings(int, char**) {}; + virtual void settings(int, char**); virtual int read_time(bigint &) = 0; virtual void skip() = 0; - virtual bigint read_header(double [3][3], int &, int, int, int *, char **, + virtual bigint read_header(double [3][3], int &, int &, int, int, int *, char **, int, int, int &, int &, int &, int &) = 0; virtual void read_atoms(int, int, double **) = 0; diff --git a/src/reader_native.cpp b/src/reader_native.cpp index 2c60ffdfd4..60b7ecd764 100644 --- a/src/reader_native.cpp +++ b/src/reader_native.cpp @@ -59,8 +59,9 @@ int ReaderNative::read_time(bigint &ntimestep) if (strstr(line,"ITEM: TIMESTEP") != line) error->one(FLERR,"Dump file is incorrectly formatted"); read_lines(1); - sscanf(line,BIGINT_FORMAT,&ntimestep); - + int rv = sscanf(line,BIGINT_FORMAT,&ntimestep); + if (rv != 1) + error->one(FLERR,"Dump file is incorrectly formatted"); return 0; } @@ -73,7 +74,9 @@ void ReaderNative::skip() { read_lines(2); bigint natoms; - sscanf(line,BIGINT_FORMAT,&natoms); + int rv = sscanf(line,BIGINT_FORMAT,&natoms); + if (rv != 1) + error->one(FLERR,"Dump file is incorrectly formatted"); read_lines(5); @@ -103,30 +106,40 @@ void ReaderNative::skip() only called by proc 0 ------------------------------------------------------------------------- */ -bigint ReaderNative::read_header(double box[3][3], int &triclinic, +bigint ReaderNative::read_header(double box[3][3], int &boxinfo, int &triclinic, int fieldinfo, int nfield, int *fieldtype, char **fieldlabel, int scaleflag, int wrapflag, int &fieldflag, int &xflag, int &yflag, int &zflag) { bigint natoms; - read_lines(2); - sscanf(line,BIGINT_FORMAT,&natoms); + int rv; + read_lines(2); + rv = sscanf(line,BIGINT_FORMAT,&natoms); + if (rv != 1) + error->one(FLERR,"Dump file is incorrectly formatted"); + + boxinfo = 1; triclinic = 0; box[0][2] = box[1][2] = box[2][2] = 0.0; read_lines(1); if (line[strlen("ITEM: BOX BOUNDS ")] == 'x') triclinic = 1; read_lines(1); - if (!triclinic) sscanf(line,"%lg %lg",&box[0][0],&box[0][1]); - else sscanf(line,"%lg %lg %lg",&box[0][0],&box[0][1],&box[0][2]); + if (!triclinic) rv = 2 - sscanf(line,"%lg %lg",&box[0][0],&box[0][1]); + else rv = 3 - sscanf(line,"%lg %lg %lg",&box[0][0],&box[0][1],&box[0][2]); + if (rv != 0) error->one(FLERR,"Dump file is incorrectly formatted"); + read_lines(1); - if (!triclinic) sscanf(line,"%lg %lg",&box[1][0],&box[1][1]); - else sscanf(line,"%lg %lg %lg",&box[1][0],&box[1][1],&box[1][2]); + if (!triclinic) rv = 2 - sscanf(line,"%lg %lg",&box[1][0],&box[1][1]); + else rv = 3 - sscanf(line,"%lg %lg %lg",&box[1][0],&box[1][1],&box[1][2]); + if (rv != 0) error->one(FLERR,"Dump file is incorrectly formatted"); + read_lines(1); - if (!triclinic) sscanf(line,"%lg %lg",&box[2][0],&box[2][1]); - else sscanf(line,"%lg %lg %lg",&box[2][0],&box[2][1],&box[2][2]); + if (!triclinic) rv = 2 - sscanf(line,"%lg %lg",&box[2][0],&box[2][1]); + else rv = 3 - sscanf(line,"%lg %lg %lg",&box[2][0],&box[2][1],&box[2][2]); + if (rv != 0) error->one(FLERR,"Dump file is incorrectly formatted"); read_lines(1); diff --git a/src/reader_native.h b/src/reader_native.h index ab99469aa8..de43e43003 100644 --- a/src/reader_native.h +++ b/src/reader_native.h @@ -33,7 +33,7 @@ class ReaderNative : public Reader { int read_time(bigint &); void skip(); - bigint read_header(double [3][3], int &, int, int, int *, char **, + bigint read_header(double [3][3], int &, int &, int, int, int *, char **, int, int, int &, int &, int &, int &); void read_atoms(int, int, double **); diff --git a/src/reader_xyz.cpp b/src/reader_xyz.cpp index 37d30bd740..19f0ff2135 100644 --- a/src/reader_xyz.cpp +++ b/src/reader_xyz.cpp @@ -117,7 +117,7 @@ void ReaderXYZ::skip() only called by proc 0 ------------------------------------------------------------------------- */ -bigint ReaderXYZ::read_header(double /*box*/[3][3], int &triclinic, +bigint ReaderXYZ::read_header(double /*box*/[3][3], int &boxinfo, int &/*triclinic*/, int fieldinfo, int nfield, int *fieldtype, char **/*fieldlabel*/, int scaleflag, int wrapflag, int &fieldflag, @@ -128,7 +128,7 @@ bigint ReaderXYZ::read_header(double /*box*/[3][3], int &triclinic, // signal that we have no box info at all - triclinic = -1; + boxinfo = 0; // if no field info requested, just return @@ -170,7 +170,7 @@ bigint ReaderXYZ::read_header(double /*box*/[3][3], int &triclinic, void ReaderXYZ::read_atoms(int n, int nfield, double **fields) { - int i,m; + int i,m,rv; char *eof; int mytype; double myx, myy, myz; @@ -180,7 +180,9 @@ void ReaderXYZ::read_atoms(int n, int nfield, double **fields) if (eof == NULL) error->one(FLERR,"Unexpected end of dump file"); ++nid; - sscanf(line,"%*s%lg%lg%lg", &myx, &myy, &myz); + rv = sscanf(line,"%*s%lg%lg%lg", &myx, &myy, &myz); + if (rv != 3) + error->one(FLERR,"Dump file is incorrectly formatted"); // XXX: we could insert an element2type translation here // XXX: for now we flag unrecognized types as type 0, diff --git a/src/reader_xyz.h b/src/reader_xyz.h index 698c6ef240..f8b0ebcea1 100644 --- a/src/reader_xyz.h +++ b/src/reader_xyz.h @@ -33,7 +33,7 @@ class ReaderXYZ : public Reader { int read_time(bigint &); void skip(); - bigint read_header(double [3][3], int &, int, int, int *, char **, + bigint read_header(double [3][3], int &, int &, int, int, int *, char **, int, int, int &, int &, int &, int &); void read_atoms(int, int, double **); diff --git a/src/thermo.cpp b/src/thermo.cpp index f4ab7b0779..bba867d195 100644 --- a/src/thermo.cpp +++ b/src/thermo.cpp @@ -406,8 +406,9 @@ void Thermo::compute(int flag) call function to compute property ------------------------------------------------------------------------- */ -void Thermo::call_vfunc(int ifield) +void Thermo::call_vfunc(int ifield_in) { + ifield = ifield_in; (this->*vfunc[ifield])(); } diff --git a/src/universe.cpp b/src/universe.cpp index f078590103..dba31f8b76 100644 --- a/src/universe.cpp +++ b/src/universe.cpp @@ -114,19 +114,19 @@ void Universe::reorder(char *style, char *arg) // read nprocs lines // uni2orig = inverse mapping - int me_orig,me_new; - sscanf(line,"%d %d",&me_orig,&me_new); + int me_orig,me_new,rv; + rv = sscanf(line,"%d %d",&me_orig,&me_new); if (me_orig < 0 || me_orig >= nprocs || - me_new < 0 || me_new >= nprocs) + me_new < 0 || me_new >= nprocs || rv != 2) error->one(FLERR,"Invalid entry in -reorder file"); uni2orig[me_new] = me_orig; for (int i = 1; i < nprocs; i++) { if (!fgets(line,MAXLINE,fp)) error->one(FLERR,"Unexpected end of -reorder file"); - sscanf(line,"%d %d",&me_orig,&me_new); + rv = sscanf(line,"%d %d",&me_orig,&me_new); if (me_orig < 0 || me_orig >= nprocs || - me_new < 0 || me_new >= nprocs) + me_new < 0 || me_new >= nprocs || rv != 2) error->one(FLERR,"Invalid entry in -reorder file"); uni2orig[me_new] = me_orig; } diff --git a/src/utils.cpp b/src/utils.cpp index 8468b22d8c..4e39187f77 100644 --- a/src/utils.cpp +++ b/src/utils.cpp @@ -13,6 +13,7 @@ #include #include +#include #include "utils.h" #include "lammps.h" #include "error.h" @@ -39,6 +40,10 @@ * '\W' Non-alphanumeric * '\d' Digits, [0-9] * '\D' Non-digits + * '\i' Integer chars, [0-9], '+' and '-' + * '\I' Non-integers + * '\f' Floating point number chars, [0-9], '.', 'e', 'E', '+' and '-' + * '\F' Non-floats * * *NOT* supported: * '[^abc]' Inverted class @@ -141,6 +146,150 @@ std::string utils::check_packages_for_style(std::string style, return errmsg; } + +/* ---------------------------------------------------------------------- + read a floating point value from a string + generate an error if not a legitimate floating point value + called by various commands to check validity of their arguments +------------------------------------------------------------------------- */ + +double utils::numeric(const char *file, int line, const char *str, + bool do_abort, LAMMPS *lmp) +{ + int n = 0; + + if (str) n = strlen(str); + if (n == 0) { + if (do_abort) + lmp->error->one(file,line,"Expected floating point parameter instead of" + " NULL or empty string in input script or data file"); + else + lmp->error->all(file,line,"Expected floating point parameter instead of" + " NULL or empty string in input script or data file"); + } + + for (int i = 0; i < n; i++) { + if (isdigit(str[i])) continue; + if (str[i] == '-' || str[i] == '+' || str[i] == '.') continue; + if (str[i] == 'e' || str[i] == 'E') continue; + std::string msg("Expected floating point parameter instead of '"); + msg += str; + msg += "' in input script or data file"; + if (do_abort) + lmp->error->one(file,line,msg.c_str()); + else + lmp->error->all(file,line,msg.c_str()); + } + + return atof(str); +} + +/* ---------------------------------------------------------------------- + read an integer value from a string + generate an error if not a legitimate integer value + called by various commands to check validity of their arguments +------------------------------------------------------------------------- */ + +int utils::inumeric(const char *file, int line, const char *str, + bool do_abort, LAMMPS *lmp) +{ + int n = 0; + + if (str) n = strlen(str); + if (n == 0) { + if (do_abort) + lmp->error->one(file,line,"Expected integer parameter instead of " + "NULL or empty string in input script or data file"); + else + lmp->error->all(file,line,"Expected integer parameter instead of " + "NULL or empty string in input script or data file"); + } + + for (int i = 0; i < n; i++) { + if (isdigit(str[i]) || str[i] == '-' || str[i] == '+') continue; + std::string msg("Expected integer parameter instead of '"); + msg += str; + msg += "' in input script or data file"; + if (do_abort) + lmp->error->one(file,line,msg.c_str()); + else + lmp->error->all(file,line,msg.c_str()); + } + + return atoi(str); +} + +/* ---------------------------------------------------------------------- + read a big integer value from a string + generate an error if not a legitimate integer value + called by various commands to check validity of their arguments +------------------------------------------------------------------------- */ + +bigint utils::bnumeric(const char *file, int line, const char *str, + bool do_abort, LAMMPS *lmp) +{ + int n = 0; + + if (str) n = strlen(str); + if (n == 0) { + if (do_abort) + lmp->error->one(file,line,"Expected integer parameter instead of " + "NULL or empty string in input script or data file"); + else + lmp->error->all(file,line,"Expected integer parameter instead of " + "NULL or empty string in input script or data file"); + } + + for (int i = 0; i < n; i++) { + if (isdigit(str[i]) || str[i] == '-' || str[i] == '+') continue; + std::string msg("Expected integer parameter instead of '"); + msg += str; + msg += "' in input script or data file"; + if (do_abort) + lmp->error->one(file,line,msg.c_str()); + else + lmp->error->all(file,line,msg.c_str()); + } + + return ATOBIGINT(str); +} + +/* ---------------------------------------------------------------------- + read a tag integer value from a string + generate an error if not a legitimate integer value + called by various commands to check validity of their arguments +------------------------------------------------------------------------- */ + +tagint utils::tnumeric(const char *file, int line, const char *str, + bool do_abort, LAMMPS *lmp) +{ + int n = 0; + + if (str) n = strlen(str); + if (n == 0) { + if (do_abort) + lmp->error->one(file,line,"Expected integer parameter instead of " + "NULL or empty string in input script or data file"); + else + lmp->error->all(file,line,"Expected integer parameter instead of " + "NULL or empty string in input script or data file"); + } + + for (int i = 0; i < n; i++) { + if (isdigit(str[i]) || str[i] == '-' || str[i] == '+') continue; + std::string msg("Expected integer parameter instead of '"); + msg += str; + msg += "' in input script or data file"; + if (do_abort) + lmp->error->one(file,line,msg.c_str()); + else + lmp->error->all(file,line,msg.c_str()); + } + + return ATOTAGINT(str); +} + + /* ------------------------------------------------------------------ */ extern "C" { @@ -163,6 +312,7 @@ extern "C" { enum { UNUSED, DOT, BEGIN, END, QUESTIONMARK, STAR, PLUS, CHAR, CHAR_CLASS, INV_CHAR_CLASS, DIGIT, NOT_DIGIT, + INTEGER, NOT_INTEGER, FLOAT, NOT_FLOAT, ALPHA, NOT_ALPHA, WHITESPACE, NOT_WHITESPACE /*, BRANCH */ }; typedef struct regex_t { @@ -180,6 +330,8 @@ extern "C" { static int matchplus(regex_t p, regex_t *pattern, const char *text); static int matchone(regex_t p, char c); static int matchdigit(char c); + static int matchint(char c); + static int matchfloat(char c); static int matchalpha(char c); static int matchwhitespace(char c); static int matchmetachar(char c, const char *str); @@ -251,6 +403,10 @@ extern "C" { /* Meta-character: */ case 'd': { re_compiled[j].type = DIGIT; } break; case 'D': { re_compiled[j].type = NOT_DIGIT; } break; + case 'i': { re_compiled[j].type = INTEGER; } break; + case 'I': { re_compiled[j].type = NOT_INTEGER; } break; + case 'f': { re_compiled[j].type = FLOAT; } break; + case 'F': { re_compiled[j].type = NOT_FLOAT; } break; case 'w': { re_compiled[j].type = ALPHA; } break; case 'W': { re_compiled[j].type = NOT_ALPHA; } break; case 's': { re_compiled[j].type = WHITESPACE; } break; @@ -323,6 +479,16 @@ extern "C" { return ((c >= '0') && (c <= '9')); } + static int matchint(char c) + { + return (matchdigit(c) || (c == '-') || (c == '+')); + } + + static int matchfloat(char c) + { + return (matchint(c) || (c == '.') || (c == 'e') || (c == 'E')); + } + static int matchalpha(char c) { return ((c >= 'a') && (c <= 'z')) || ((c >= 'A') && (c <= 'Z')); @@ -358,6 +524,10 @@ extern "C" { switch (str[0]) { case 'd': return matchdigit(c); case 'D': return !matchdigit(c); + case 'i': return matchint(c); + case 'I': return !matchint(c); + case 'f': return matchfloat(c); + case 'F': return !matchfloat(c); case 'w': return matchalphanum(c); case 'W': return !matchalphanum(c); case 's': return matchwhitespace(c); @@ -400,6 +570,10 @@ extern "C" { case INV_CHAR_CLASS: return !matchcharclass(c, (const char *)p.ccl); case DIGIT: return matchdigit(c); case NOT_DIGIT: return !matchdigit(c); + case INTEGER: return matchint(c); + case NOT_INTEGER: return !matchint(c); + case FLOAT: return matchfloat(c); + case NOT_FLOAT: return !matchfloat(c); case ALPHA: return matchalphanum(c); case NOT_ALPHA: return !matchalphanum(c); case WHITESPACE: return matchwhitespace(c); diff --git a/src/utils.h b/src/utils.h index 7dfba8ead0..5f71bfae76 100644 --- a/src/utils.h +++ b/src/utils.h @@ -16,6 +16,7 @@ /*! \file utils.h */ +#include "lmptype.h" #include #include @@ -75,7 +76,60 @@ namespace LAMMPS_NS { * \param lmp pointer to top-level LAMMPS class instance * \return string usable for error messages */ - std::string check_packages_for_style(std::string style, std::string name, LAMMPS *lmp); + std::string check_packages_for_style(std::string style, + std::string name, LAMMPS *lmp); + + /** \brief Convert a string to a floating point number while checking + if it is a valid floating point or integer number + * + * \param file name of source file for error message + * \param line in source file for error message + * \param str string to be converted to number + * \param do_abort determines whether to call Error::one() or Error::all() + * \param lmp pointer to top-level LAMMPS class instance + * \return double precision floating point number + */ + double numeric(const char *file, int line, const char *str, + bool do_abort, LAMMPS *lmp); + + /** \brief Convert a string to an integer number while checking + if it is a valid integer number (regular int) + * + * \param file name of source file for error message + * \param line in source file for error message + * \param str string to be converted to number + * \param do_abort determines whether to call Error::one() or Error::all() + * \param lmp pointer to top-level LAMMPS class instance + * \return integer number (regular int) + */ + int inumeric(const char *file, int line, const char *str, + bool do_abort, LAMMPS *lmp); + + /** \brief Convert a string to an integer number while checking + if it is a valid integer number (bigint) + * + * \param file name of source file for error message + * \param line in source file for error message + * \param str string to be converted to number + * \param do_abort determines whether to call Error::one() or Error::all() + * \param lmp pointer to top-level LAMMPS class instance + * \return integer number (bigint) + */ + bigint bnumeric(const char *file, int line, const char *str, + bool do_abort, LAMMPS *lmp); + + /** \brief Convert a string to an integer number while checking + if it is a valid integer number (tagint) + * + * \param file name of source file for error message + * \param line in source file for error message + * \param str string to be converted to number + * \param do_abort determines whether to call Error::one() or Error::all() + * \param lmp pointer to top-level LAMMPS class instance + * \return integer number (tagint) + */ + tagint tnumeric(const char *file, int line, const char *str, + bool do_abort, LAMMPS *lmp); } } diff --git a/src/variable.cpp b/src/variable.cpp index ea7f3044d7..63a425bcf5 100644 --- a/src/variable.cpp +++ b/src/variable.cpp @@ -5162,8 +5162,8 @@ int VarReader::read_peratom() for (i = 0; i < nchunk; i++) { next = strchr(buf,'\n'); *next = '\0'; - sscanf(buf,TAGINT_FORMAT " %lg",&tag,&value); - if (tag <= 0 || tag > map_tag_max) + int rv = sscanf(buf,TAGINT_FORMAT " %lg",&tag,&value); + if (tag <= 0 || tag > map_tag_max || rv != 2) error->one(FLERR,"Invalid atom ID in variable file"); if ((m = atom->map(tag)) >= 0) vstore[m] = value; buf = next + 1; diff --git a/src/version.h b/src/version.h index c2f6fcaf92..8a8cbec57e 100644 --- a/src/version.h +++ b/src/version.h @@ -1 +1 @@ -#define LAMMPS_VERSION "18 Jun 2019" +#define LAMMPS_VERSION "19 Jul 2019"