diff --git a/.gitignore b/.gitignore index b71a750c7d..ae708ff184 100644 --- a/.gitignore +++ b/.gitignore @@ -46,5 +46,6 @@ Thumbs.db /CMakeFiles/ /Testing /Makefile +/Testing /cmake_install.cmake /lmp diff --git a/cmake/Modules/Packages/ML-QUIP.cmake b/cmake/Modules/Packages/ML-QUIP.cmake index 790f27def7..ff9c7b3a7c 100644 --- a/cmake/Modules/Packages/ML-QUIP.cmake +++ b/cmake/Modules/Packages/ML-QUIP.cmake @@ -1,3 +1,70 @@ enable_language(Fortran) -find_package(QUIP REQUIRED) -target_link_libraries(lammps PRIVATE QUIP::QUIP ${LAPACK_LIBRARIES}) +find_package(QUIP QUIET) + +if(QUIP_FOUND) + set(DOWNLOAD_QUIP_DEFAULT OFF) +else() + set(DOWNLOAD_QUIP_DEFAULT ON) +endif() +option(DOWNLOAD_QUIP "Download the QUIP library instead of using an already installed one" ${DOWNLOAD_QUIP_DEFAULT}) +if(DOWNLOAD_QUIP) + string(TOUPPER "${CMAKE_BUILD_TYPE}" BTYPE) + set(temp "F77 = ${CMAKE_Fortran_COMPILER}\nF90 = ${CMAKE_Fortran_COMPILER}\nF95 = ${CMAKE_Fortran_COMPILER}\n") + set(temp "${temp}CC=${CMAKE_C_COMPILER}\nCPLUSPLUS=${CMAKE_CXX_COMPILER}\nLINKER=${CMAKE_Fortran_COMPILER}\n") + if(CMAKE_Fortran_COMPILER_ID STREQUAL Intel) + set(temp "${temp}FPP=${CMAKE_Fortran_COMPILER} -E\nOPTIM=${CMAKE_Fortran_FLAGS_${BTYPE}}\n") + set(temp "${temp}DEFINES += -DGETARG_F2003 -DFORTRAN_UNDERSCORE\n") + set(temp "${temp}F95FLAGS += -fpp -free -fPIC\n") + set(temp "${temp}F77FLAGS += -fpp -fixed -fPIC\n") + elseif(CMAKE_Fortran_COMPILER_ID STREQUAL GNU) + set(temp "${temp}FPP=${CMAKE_Fortran_COMPILER} -E -x f95-cpp-input\nOPTIM=${CMAKE_Fortran_FLAGS_${BTYPE}}\n") + set(temp "${temp}DEFINES += -DGETARG_F2003 -DGETENV_F2003 -DGFORTRAN -DFORTRAN_UNDERSCORE\n") + set(temp "${temp}F95FLAGS += -x f95-cpp-input -ffree-line-length-none -ffree-form -fno-second-underscore -fPIC\n") + set(temp "${temp}F77FLAGS += -x f77-cpp-input -fno-second-underscore -fPIC\n") + else() + message(FATAL_ERROR "The ${CMAKE_Fortran_COMPILER_ID} Fortran compiler is not (yet) supported for building QUIP") + endif() + set(temp "${temp}CFLAGS += -fPIC \nCPLUSPLUSFLAGS += -fPIC\nAR_ADD=src\n") + set(temp "${temp}MATH_LINKOPTS=") + foreach(flag ${BLAS_LIBRARIES}) + set(temp "${temp} ${flag}") + endforeach() + foreach(flag ${LAPACK_LIBRARIES}) + set(temp "${temp} ${flag}") + endforeach() + set(temp "${temp}\n") + set(temp "${temp}PYTHON=python\nPIP=pip\nEXTRA_LINKOPTS=\n") + set(temp "${temp}HAVE_CP2K=0\nHAVE_VASP=0\nHAVE_TB=0\nHAVE_PRECON=1\nHAVE_LOTF=0\nHAVE_ONIOM=0\n") + set(temp "${temp}HAVE_LOCAL_E_MIX=0\nHAVE_QC=0\nHAVE_GAP=1\nHAVE_DESCRIPTORS_NONCOMMERCIAL=1\n") + set(temp "${temp}HAVE_TURBOGAP=0\nHAVE_QR=1\nHAVE_THIRDPARTY=0\nHAVE_FX=0\nHAVE_SCME=0\nHAVE_MTP=0\n") + set(temp "${temp}HAVE_MBD=0\nHAVE_TTM_NF=0\nHAVE_CH4=0\nHAVE_NETCDF4=0\nHAVE_MDCORE=0\nHAVE_ASAP=0\n") + set(temp "${temp}HAVE_CGAL=0\nHAVE_METIS=0\nHAVE_LMTO_TBE=0\n") + file(WRITE ${CMAKE_BINARY_DIR}/quip.config "${temp}") + + message(STATUS "QUIP download via git requested - we will build our own") + # QUIP has no releases (except for a tag marking the end of Python 2 support). We use the current "public" branch + # The LAMMPS interface wrapper has a compatibility constant that is being checked at runtime. + include(ExternalProject) + ExternalProject_Add(quip_build + GIT_REPOSITORY "https://github.com/libAtoms/QUIP/" + GIT_TAG origin/public + GIT_SHALLOW YES + GIT_PROGRESS YES + PATCH_COMMAND cp ${CMAKE_BINARY_DIR}/quip.config /arch/Makefile.lammps + CONFIGURE_COMMAND env QUIP_ARCH=lammps make config + BUILD_COMMAND env QUIP_ARCH=lammps make libquip + INSTALL_COMMAND "" + BUILD_IN_SOURCE YES + BUILD_BYPRODUCTS /build/lammps/libquip.a + ) + ExternalProject_get_property(quip_build SOURCE_DIR) + add_library(LAMMPS::QUIP UNKNOWN IMPORTED) + set_target_properties(LAMMPS::QUIP PROPERTIES + IMPORTED_LOCATION "${SOURCE_DIR}/build/lammps/libquip.a" + INTERFACE_LINK_LIBRARIES "${LAPACK_LIBRARIES}") + target_link_libraries(lammps PRIVATE LAMMPS::QUIP) + add_dependencies(LAMMPS::QUIP quip_build) +else() + find_package(QUIP REQUIRED) + target_link_libraries(lammps PRIVATE QUIP::QUIP ${LAPACK_LIBRARIES}) +endif() diff --git a/cmake/Modules/Packages/OPENMP.cmake b/cmake/Modules/Packages/OPENMP.cmake index 922df86ef6..0a23e58b4b 100644 --- a/cmake/Modules/Packages/OPENMP.cmake +++ b/cmake/Modules/Packages/OPENMP.cmake @@ -25,15 +25,15 @@ endif() if(PKG_REAXFF) - list(APPEND OPENMP_SOURCES ${OPENMP_SOURCES_DIR}/reaxc_bond_orders_omp.cpp - ${OPENMP_SOURCES_DIR}/reaxc_hydrogen_bonds_omp.cpp - ${OPENMP_SOURCES_DIR}/reaxc_nonbonded_omp.cpp - ${OPENMP_SOURCES_DIR}/reaxc_bonds_omp.cpp - ${OPENMP_SOURCES_DIR}/reaxc_init_md_omp.cpp - ${OPENMP_SOURCES_DIR}/reaxc_torsion_angles_omp.cpp - ${OPENMP_SOURCES_DIR}/reaxc_forces_omp.cpp - ${OPENMP_SOURCES_DIR}/reaxc_multi_body_omp.cpp - ${OPENMP_SOURCES_DIR}/reaxc_valence_angles_omp.cpp) + list(APPEND OPENMP_SOURCES ${OPENMP_SOURCES_DIR}/reaxff_bond_orders_omp.cpp + ${OPENMP_SOURCES_DIR}/reaxff_hydrogen_bonds_omp.cpp + ${OPENMP_SOURCES_DIR}/reaxff_nonbonded_omp.cpp + ${OPENMP_SOURCES_DIR}/reaxff_bonds_omp.cpp + ${OPENMP_SOURCES_DIR}/reaxff_init_md_omp.cpp + ${OPENMP_SOURCES_DIR}/reaxff_torsion_angles_omp.cpp + ${OPENMP_SOURCES_DIR}/reaxff_forces_omp.cpp + ${OPENMP_SOURCES_DIR}/reaxff_multi_body_omp.cpp + ${OPENMP_SOURCES_DIR}/reaxff_valence_angles_omp.cpp) endif() target_sources(lammps PRIVATE ${OPENMP_SOURCES}) diff --git a/doc/src/Build_extras.rst b/doc/src/Build_extras.rst index 7c6bb7a878..2157fe86c8 100644 --- a/doc/src/Build_extras.rst +++ b/doc/src/Build_extras.rst @@ -31,36 +31,36 @@ This is the list of packages that may require additional steps. .. table_from_list:: :columns: 6 - * :ref:`COMPRESS ` - * :ref:`GPU ` - * :ref:`KIM ` - * :ref:`KOKKOS ` - * :ref:`LATTE ` - * :ref:`MESSAGE ` - * :ref:`ML-IAP ` - * :ref:`MSCG ` - * :ref:`OPT ` - * :ref:`POEMS ` - * :ref:`PYTHON ` - * :ref:`VORONOI ` * :ref:`ADIOS ` * :ref:`ATC ` * :ref:`AWPMD ` * :ref:`COLVARS ` + * :ref:`COMPRESS ` + * :ref:`GPU ` * :ref:`H5MD ` - * :ref:`ML-HDNNP ` * :ref:`INTEL ` + * :ref:`KIM ` + * :ref:`KOKKOS ` + * :ref:`LATTE ` + * :ref:`MACHDYN ` * :ref:`MDI ` * :ref:`MESONT ` - * :ref:`MOLFILE ` - * :ref:`NETCDF ` + * :ref:`MESSAGE ` + * :ref:`ML-HDNNP ` + * :ref:`ML-IAP ` * :ref:`ML-PACE ` - * :ref:`PLUMED ` - * :ref:`OPENMP ` - * :ref:`QMMM ` * :ref:`ML-QUIP ` + * :ref:`MOLFILE ` + * :ref:`MSCG ` + * :ref:`NETCDF ` + * :ref:`OPENMP ` + * :ref:`OPT ` + * :ref:`PLUMED ` + * :ref:`POEMS ` + * :ref:`PYTHON ` + * :ref:`QMMM ` * :ref:`SCAFACOS ` - * :ref:`MACHDYN ` + * :ref:`VORONOI ` * :ref:`VTK ` ---------- @@ -1857,8 +1857,8 @@ ML-QUIP package To build with this package, you must download and build the QUIP library. It can be obtained from GitHub. For support of GAP potentials, additional files with specific licensing conditions need -to be downloaded and configured. See step 1 and step 1.1 in the -``lib/quip/README`` file for details on how to do this. +to be downloaded and configured. The automatic download will from +within CMake will download the non-commercial use version. .. tabs:: @@ -1866,11 +1866,14 @@ to be downloaded and configured. See step 1 and step 1.1 in the .. code-block:: bash + -D DOWNLOAD_QUIP=value # download OpenKIM API v2 for build, value = no (default) or yes -D QUIP_LIBRARY=path # path to libquip.a (only needed if a custom location) - CMake will **not** download and build the QUIP library. But once you have - done that, a CMake build of LAMMPS with ``-D PKG_ML-QUIP=yes`` should - work. Set the ``QUIP_LIBRARY`` variable if CMake cannot find the QUIP library. + CMake will try to download and build the QUIP library from GitHub, if it is not + found on the local machine. This requires to have git installed. It will use the same compilers + and flags as used for compiling LAMMPS. Currently this is only supported for the GNU and the + Intel compilers. Set the ``QUIP_LIBRARY`` variable if you want to use a previously compiled + and installed QUIP library and CMake cannot find it. .. tab:: Traditional make diff --git a/doc/src/Commands_compute.rst b/doc/src/Commands_compute.rst index 0169826751..9dfb28fa8b 100644 --- a/doc/src/Commands_compute.rst +++ b/doc/src/Commands_compute.rst @@ -72,6 +72,7 @@ KOKKOS, o = OPENMP, t = OPT. * :doc:`gyration/shape/chunk ` * :doc:`heat/flux ` * :doc:`heat/flux/tally ` + * :doc:`heat/flux/virial/tally ` * :doc:`hexorder/atom ` * :doc:`hma ` * :doc:`improper ` diff --git a/doc/src/Commands_fix.rst b/doc/src/Commands_fix.rst index bae7c5920a..45a75ff394 100644 --- a/doc/src/Commands_fix.rst +++ b/doc/src/Commands_fix.rst @@ -157,6 +157,7 @@ OPT. * :doc:`orient/fcc ` * :doc:`orient/eco ` * :doc:`pafi ` + * :doc:`pair/tracker ` * :doc:`phonon ` * :doc:`pimd ` * :doc:`planeforce ` @@ -178,14 +179,14 @@ OPT. * :doc:`qeq/dynamic ` * :doc:`qeq/fire ` * :doc:`qeq/point ` - * :doc:`qeq/reax (ko) ` + * :doc:`qeq/reaxff (ko) ` * :doc:`qeq/shielded ` * :doc:`qeq/slater ` * :doc:`qmmm ` * :doc:`qtb ` * :doc:`rattle ` - * :doc:`reax/c/bonds (k) ` - * :doc:`reax/c/species (k) ` + * :doc:`reaxff/bonds (k) ` + * :doc:`reaxff/species (k) ` * :doc:`recenter ` * :doc:`restrain ` * :doc:`rhok ` diff --git a/doc/src/Commands_pair.rst b/doc/src/Commands_pair.rst index bccb17224a..db3d947892 100644 --- a/doc/src/Commands_pair.rst +++ b/doc/src/Commands_pair.rst @@ -235,7 +235,7 @@ OPT. * :doc:`python ` * :doc:`quip ` * :doc:`rann ` - * :doc:`reax/c (ko) ` + * :doc:`reaxff (ko) ` * :doc:`rebo (io) ` * :doc:`resquared (go) ` * :doc:`sdpd/taitwater/isothermal ` @@ -273,6 +273,7 @@ OPT. * :doc:`tip4p/cut (o) ` * :doc:`tip4p/long (o) ` * :doc:`tip4p/long/soft (o) ` + * :doc:`tracker ` * :doc:`tri/lj ` * :doc:`ufm (got) ` * :doc:`vashishta (gko) ` diff --git a/doc/src/Errors_warnings.rst b/doc/src/Errors_warnings.rst index 68d6b0451a..806dec024b 100644 --- a/doc/src/Errors_warnings.rst +++ b/doc/src/Errors_warnings.rst @@ -514,7 +514,7 @@ This will most likely cause errors in kinetic fluctuations. will integrate the body motion, but it would be more efficient to use fix rigid. -*Not using real units with pair reax* +*Not using real units with pair reaxff* This is most likely an error, unless you have created your own ReaxFF parameter file in a different set of units. @@ -805,5 +805,3 @@ This will most likely cause errors in kinetic fluctuations. *Using pair tail corrections with pair_modify compute no* The tail corrections will thus not be computed. -*pair style reax is now deprecated and will soon be retired. Users should switch to pair_style reax/c* - Self-explanatory. diff --git a/doc/src/Examples.rst b/doc/src/Examples.rst index 0f1ab2626d..df9d1616a6 100644 --- a/doc/src/Examples.rst +++ b/doc/src/Examples.rst @@ -150,6 +150,8 @@ Lowercase directories +-------------+------------------------------------------------------------------+ | threebody | regression test input for a variety of manybody potentials | +-------------+------------------------------------------------------------------+ +| tracker | track interactions in LJ melt | ++-------------+------------------------------------------------------------------+ | vashishta | use of the Vashishta potential | +-------------+------------------------------------------------------------------+ | voronoi | Voronoi tesselation via compute voronoi/atom command | diff --git a/doc/src/Packages_details.rst b/doc/src/Packages_details.rst index 5a4327dad6..1af1512bbf 100644 --- a/doc/src/Packages_details.rst +++ b/doc/src/Packages_details.rst @@ -2274,10 +2274,10 @@ for monitoring molecules as bonds are created and destroyed. * src/REAXFF: filenames -> commands * src/REAXFF/README -* :doc:`pair_style reax/c ` -* :doc:`fix reax/c/bonds ` -* :doc:`fix reax/c/species ` -* examples/reax +* :doc:`pair_style reaxff ` +* :doc:`fix reaxff/bonds ` +* :doc:`fix reaxff/species ` +* examples/reaxff ---------- diff --git a/doc/src/Packages_list.rst b/doc/src/Packages_list.rst index 44c05f8a39..d568976ffe 100644 --- a/doc/src/Packages_list.rst +++ b/doc/src/Packages_list.rst @@ -370,7 +370,7 @@ whether an extra library is needed to build and use the package: - no * - :ref:`REAXFF ` - ReaxFF potential (C/C++) - - :doc:`pair_style reaxc ` + - :doc:`pair_style reaxff ` - reax - no * - :ref:`REPLICA ` diff --git a/doc/src/Tools.rst b/doc/src/Tools.rst index 65a96ce44a..e7cd87aa78 100644 --- a/doc/src/Tools.rst +++ b/doc/src/Tools.rst @@ -76,7 +76,6 @@ Post-processing tools * :ref:`phonon ` * :ref:`pymol_asphere ` * :ref:`python ` - * :ref:`reax ` * :ref:`replica ` * :ref:`smd ` * :ref:`spin ` @@ -947,20 +946,6 @@ while at the Shell lab at UC Santa Barbara. (tanmoy dot 7989 at gmail.com) ---------- -.. _reax_tool: - -reax tool --------------------------- - -The reax sub-directory contains stand-alone codes that can -post-process the output of the :doc:`fix reax/c/bonds ` -command from a LAMMPS simulation using :doc:`ReaxFF `. See -the README.txt file for more info. - -These tools were written by Aidan Thompson at Sandia. - ----------- - .. _smd: smd tool diff --git a/doc/src/bond_oxdna.rst b/doc/src/bond_oxdna.rst index 80153d52b9..3b35f92d89 100644 --- a/doc/src/bond_oxdna.rst +++ b/doc/src/bond_oxdna.rst @@ -84,6 +84,13 @@ commands: the bond topology in the data file. The first (second) atom in a bond definition is understood to point towards the 3'-end (5'-end) of the strand. +.. warning:: + + If data files are produced with :doc:`write_data `, then the + :doc:`newton ` command should be set to *newton on* or *newton off on*. + Otherwise the data files will not have the same 3'-to-5' polarity as the + initial data file. This limitation does not apply to binary restart files + produced with :doc:`write_restart `. Example input and data files for DNA and RNA duplexes can be found in examples/PACKAGES/cgdna/examples/oxDNA/ , /oxDNA2/ and /oxRNA2/. A simple python diff --git a/doc/src/compute.rst b/doc/src/compute.rst index c2b2b92aa1..7a89c6cc87 100644 --- a/doc/src/compute.rst +++ b/doc/src/compute.rst @@ -208,7 +208,7 @@ The individual style names on the :doc:`Commands compute ` doc * :doc:`event/displace ` - detect event on atom displacement * :doc:`fabric ` - calculates fabric tensors from pair interactions * :doc:`fep ` - -* :doc:`force/tally ` - +* :doc:`force/tally ` - force between two groups of atoms via the tally callback mechanism * :doc:`fragment/atom ` - fragment ID for each atom * :doc:`global/atom ` - * :doc:`group/group ` - energy/force between two groups of atoms @@ -217,7 +217,8 @@ The individual style names on the :doc:`Commands compute ` doc * :doc:`gyration/shape ` - shape parameters from gyration tensor * :doc:`gyration/shape/chunk ` - shape parameters from gyration tensor for each chunk * :doc:`heat/flux ` - heat flux through a group of atoms -* :doc:`heat/flux/tally ` - +* :doc:`heat/flux/tally ` - heat flux through a group of atoms via the tally callback mechanism +* :doc:`heat/flux/virial/tally ` - virial heat flux between two groups via the tally callback mechanism * :doc:`hexorder/atom ` - bond orientational order parameter q6 * :doc:`hma ` - harmonically mapped averaging for atomic crystals * :doc:`improper ` - energy of each improper sub-style @@ -240,8 +241,8 @@ The individual style names on the :doc:`Commands compute ` doc * :doc:`pe ` - potential energy * :doc:`pe/atom ` - potential energy for each atom * :doc:`mesont ` - Nanotube bending,stretching, and intertube energies -* :doc:`pe/mol/tally ` - -* :doc:`pe/tally ` - +* :doc:`pe/mol/tally ` - potential energy between two groups of atoms separated into intermolecular and intramolecular components via the tally callback mechanism +* :doc:`pe/tally ` - potential energy between two groups of atoms via the tally callback mechanism * :doc:`plasticity/atom ` - Peridynamic plasticity for each atom * :doc:`pressure ` - total pressure and pressure tensor * :doc:`pressure/cylinder ` - pressure tensor in cylindrical coordinates @@ -289,7 +290,7 @@ The individual style names on the :doc:`Commands compute ` doc * :doc:`stress/atom ` - stress tensor for each atom * :doc:`stress/mop ` - normal components of the local stress tensor using the method of planes * :doc:`stress/mop/profile ` - profile of the normal components of the local stress tensor using the method of planes -* :doc:`stress/tally ` - +* :doc:`stress/tally ` - stress between two groups of atoms via the tally callback mechanism * :doc:`tdpd/cc/atom ` - per-atom chemical concentration of a specified species for each tDPD particle * :doc:`temp ` - temperature of group of atoms * :doc:`temp/asphere ` - temperature of aspherical particles diff --git a/doc/src/compute_pair.rst b/doc/src/compute_pair.rst index 1b074203aa..abfd1ebed4 100644 --- a/doc/src/compute_pair.rst +++ b/doc/src/compute_pair.rst @@ -24,7 +24,7 @@ Examples compute 1 all pair gauss compute 1 all pair lj/cut/coul/cut ecoul compute 1 all pair tersoff 2 epair - compute 1 all pair reax/c + compute 1 all pair reaxff Description """"""""""" @@ -64,7 +64,8 @@ is stored as a global scalar. :doc:`pair_modify ` command. Some pair styles tally additional quantities, e.g. a breakdown of -potential energy into 14 components is tallied by the :doc:`pair_style reax/c ` command. These values (1 or more) +potential energy into 14 components is tallied by the +:doc:`pair_style reaxff ` command. These values (1 or more) are stored as a global vector by this compute. See the doc page for :doc:`individual pair styles ` for info on these values. diff --git a/doc/src/compute_tally.rst b/doc/src/compute_tally.rst index 32e3e31030..81756dda7c 100644 --- a/doc/src/compute_tally.rst +++ b/doc/src/compute_tally.rst @@ -1,5 +1,6 @@ .. index:: compute force/tally .. index:: compute heat/flux/tally +.. index:: compute heat/flux/virial/tally .. index:: compute pe/tally .. index:: compute pe/mol/tally .. index:: compute stress/tally @@ -10,6 +11,9 @@ compute force/tally command compute heat/flux/tally command =============================== +compute heat/flux/virial/tally command +====================================== + compute pe/tally command ======================== @@ -27,7 +31,7 @@ Syntax compute ID group-ID style group2-ID * ID, group-ID are documented in :doc:`compute ` command -* style = *force/tally* or *pe/tally* or *pe/mol/tally* or *stress/tally* +* style = *force/tally* or *heat/flux/tally* or *heat/flux/virial/tally* or * or *pe/tally* or *pe/mol/tally* or *stress/tally* * group2-ID = group ID of second (or same) group Examples @@ -38,13 +42,17 @@ Examples compute 1 lower force/tally upper compute 1 left pe/tally right compute 1 lower stress/tally lower + compute 1 subregion heat/flux/tally all + compute 1 liquid heat/flux/virial/tally solid Description """"""""""" Define a computation that calculates properties between two groups of -atoms by accumulating them from pairwise non-bonded computations. The -two groups can be the same. This is similar to :doc:`compute group/group ` only that the data is +atoms by accumulating them from pairwise non-bonded computations. +Except for *heat/flux/virial/tally*, the two groups can be the same. +This is similar to :doc:`compute group/group ` +only that the data is accumulated directly during the non-bonded force computation. The computes *force/tally*\ , *pe/tally*\ , *stress/tally*\ , and *heat/flux/tally* are primarily provided as example how to program @@ -57,6 +65,76 @@ the based classes of LAMMPS. ---------- +Compute *heat/flux/tally* obtains the heat flux +(strictly speaking, heat flow) inside the first group, +which is the sum of the convective contribution +due to atoms in the first group and the virial contribution +due to interaction between the first and second groups: + +.. math:: + + \mathbf{Q}= \sum_{i \in \text{group 1}} e_i \mathbf{v}_i + \frac{1}{2} \sum_{i \in \text{group 1}} \sum_{\substack{j \in \text{group 2} \\ j \neq i } } \left( \mathbf{F}_{ij} \cdot \mathbf{v}_j \right) \mathbf{r}_{ij} + +When the second group in *heat/flux/tally* is set to "all", +the resulting values will be identical +to that obtained by :doc:`compute heat/flux `, +provided only pairwise interactions exist. + +Compute *heat/flux/virial/tally* obtains the total virial heat flux +(strictly speaking, heat flow) into the first group due to interaction +with the second group, and is defined as: + +.. math:: + + Q = \frac{1}{2} \sum_{i \in \text{group 1}} \sum_{j \in \text{group 2}} \mathbf{F}_{ij} \cdot \left(\mathbf{v}_i + \mathbf{v}_j \right) + +Although, the *heat/flux/virial/tally* compute +does not include the convective term, +it can be used to obtain the total heat flux over control surfaces, +when there are no particles crossing over, +such as is often in solid-solid and solid-liquid interfaces. +This would be identical to the method of planes method. +Note that the *heat/flux/virial/tally* compute is distinctly different +from the *heat/flux* and *heat/flux/tally* computes, +that are essentially volume averaging methods. +The following example demonstrates the difference: + +.. code-block:: LAMMPS + + # System with only pairwise interactions. + # Non-periodic boundaries in the x direction. + # Has LeftLiquid and RightWall groups along x direction. + + # Heat flux over the solid-liquid interface + compute hflow_hfvt LeftLiquid heat/flux/virial/tally RightWall + variable hflux_hfvt equal c_hflow_hfvt/(ly*lz) + + # x component of approximate heat flux vector inside the liquid region, + # two approaches. + # + compute myKE all ke/atom + compute myPE all pe/atom + compute myStress all stress/atom NULL virial + compute hflow_hf LeftLiquid heat/flux myKE myPE myStress + variable hflux_hf equal c_hflow_hf[1]/${volLiq} + # + compute hflow_hft LeftLiquid heat/flux/tally all + variable hflux_hft equal c_hflow_hft[1]/${volLiq} + + # Pressure over the solid-liquid interface, three approaches. + # + compute force_gg RightWall group/group LeftLiquid + variable press_gg equal c_force_gg[1]/(ly*lz) + # + compute force_ft RightWall force/tally LeftLiquid + compute rforce_ft RightWall reduce sum c_force_ft[1] + variable press_ft equal c_rforce_ft/(ly*lz) + # + compute rforce_hfvt all reduce sum c_hflow_hfvt[1] + variable press_hfvt equal -c_rforce_hfvt/(ly*lz) + +---------- + The pairwise contributions are computing via a callback that the compute registers with the non-bonded pairwise force computation. This limits the use to systems that have no bonds, no Kspace, and no @@ -83,7 +161,17 @@ magnitude) and a per atom 3-element vector (force contribution from each atom). Compute *stress/tally* calculates a global scalar (average of the diagonal elements of the stress tensor) and a per atom vector (the 6 elements of stress tensor contributions from the -individual atom). +individual atom). As in :doc:`compute heat/flux `, +compute *heat/flux/tally* calculates a global vector of length 6, +where the first 3 components are the :math:`x`, :math:`y`, :math:`z` +components of the full heat flow vector, +and the next 3 components are the corresponding components +of just the convective portion of the flow, i.e. the +first term in the equation for :math:`\mathbf{Q}`. +Compute *heat/flux/virial/tally* calculates a global scalar (heat flow) +and a per atom 3-element vector +(contribution to the force acting over atoms in the first group +from individual atoms in both groups). Both the scalar and vector values calculated by this compute are "extensive". diff --git a/doc/src/dump_modify.rst b/doc/src/dump_modify.rst index 07f00c4030..a66c571dea 100644 --- a/doc/src/dump_modify.rst +++ b/doc/src/dump_modify.rst @@ -66,7 +66,7 @@ Syntax *unwrap* arg = *yes* or *no* * these keywords apply only to the *image* and *movie* :doc:`styles ` -* keyword = *acolor* or *adiam* or *amap* or *backcolor* or *bcolor* or *bdiam* or *boxcolor* or *color* or *bitrate* or *framerate* +* keyword = *acolor* or *adiam* or *amap* or *backcolor* or *bcolor* or *bdiam* or *boxcolor* or *color* or *bitrate* or *framerate* or *header* .. parsed-literal:: @@ -113,6 +113,9 @@ Syntax rate = target bitrate for movie in kbps *framerate* arg = fps fps = frames per second for movie + *header* arg = *yes* or *no* + *yes* to write the header + *no* to not write the header * these keywords apply only to the */gz* and */zstd* dump styles * keyword = *compression_level* @@ -977,6 +980,13 @@ images less frequently. ---------- +The *header* keyword toggles whether the dump file will include a header. +Excluding a header will reduce the size of the dump file for fixes such as +:doc:`fix pair/tracker ` which do not require the information +typically written to the header. + +---------- + The COMPRESS package offers both GZ and Zstd compression variants of styles atom, custom, local, cfg, and xyz. When using these styles the compression level can be controlled by the :code:`compression_level` parameter. File names diff --git a/doc/src/dump_netcdf.rst b/doc/src/dump_netcdf.rst index 9fac10dc99..c14ec02871 100644 --- a/doc/src/dump_netcdf.rst +++ b/doc/src/dump_netcdf.rst @@ -73,6 +73,9 @@ NETCDF package. They are only enabled if LAMMPS was built with that package. See the :doc:`Build package ` doc page for more info. +The *netcdf* and *netcdf/mpiio* dump styles currently cannot dump +string properties or properties from variables. + ---------- Related commands diff --git a/doc/src/fix.rst b/doc/src/fix.rst index b4ac1e5e45..07a663c789 100644 --- a/doc/src/fix.rst +++ b/doc/src/fix.rst @@ -300,6 +300,7 @@ accelerated styles exist. * :doc:`orient/fcc ` - add grain boundary migration force for FCC * :doc:`orient/eco ` - add generalized grain boundary migration force * :doc:`pafi ` - constrained force averages on hyper-planes to compute free energies (PAFI) +* :doc:`pair/tracker ` - track properties of pairwise interactions * :doc:`phonon ` - calculate dynamical matrix from MD simulations * :doc:`pimd ` - Feynman path integral molecular dynamics * :doc:`planeforce ` - constrain atoms to move in a plane @@ -321,14 +322,14 @@ accelerated styles exist. * :doc:`qeq/dynamic ` - charge equilibration via dynamic method * :doc:`qeq/fire ` - charge equilibration via FIRE minimizer * :doc:`qeq/point ` - charge equilibration via point method -* :doc:`qeq/reax ` - charge equilibration for ReaxFF potential +* :doc:`qeq/reaxff ` - charge equilibration for ReaxFF potential * :doc:`qeq/shielded ` - charge equilibration via shielded method * :doc:`qeq/slater ` - charge equilibration via Slater method * :doc:`qmmm ` - functionality to enable a quantum mechanics/molecular mechanics coupling * :doc:`qtb ` - implement quantum thermal bath scheme * :doc:`rattle ` - RATTLE constraints on bonds and/or angles -* :doc:`reax/c/bonds ` - write out ReaxFF bond information -* :doc:`reax/c/species ` - write out ReaxFF molecule information +* :doc:`reaxff/bonds ` - write out ReaxFF bond information +* :doc:`reaxff/species ` - write out ReaxFF molecule information * :doc:`recenter ` - constrain the center-of-mass position of a group of atoms * :doc:`restrain ` - constrain a bond, angle, dihedral * :doc:`rhok ` - add bias potential for long-range ordered systems diff --git a/doc/src/fix_adapt.rst b/doc/src/fix_adapt.rst index a110d93a8d..58d86f8472 100644 --- a/doc/src/fix_adapt.rst +++ b/doc/src/fix_adapt.rst @@ -186,7 +186,7 @@ formulas for the meaning of these parameters: +------------------------------------------------------------------------------+--------------------------------------------------+-------------+ | :doc:`nm/cut/coul/cut, nm/cut/coul/long ` | E0,R0,m,n,coulombic_cutoff | type pairs | +------------------------------------------------------------------------------+--------------------------------------------------+-------------+ -| :doc:`reax/c ` | chi, eta, gamma | type global | +| :doc:`reaxff ` | chi, eta, gamma | type global | +------------------------------------------------------------------------------+--------------------------------------------------+-------------+ | :doc:`snap ` | scale | type pairs | +------------------------------------------------------------------------------+--------------------------------------------------+-------------+ diff --git a/doc/src/fix_gcmc.rst b/doc/src/fix_gcmc.rst index c65dace601..e360fab86e 100644 --- a/doc/src/fix_gcmc.rst +++ b/doc/src/fix_gcmc.rst @@ -374,7 +374,7 @@ in the context of NVT dynamics. has been reached. With some pair_styles, such as :doc:`Buckingham `, -:doc:`Born-Mayer-Huggins ` and :doc:`ReaxFF `, two +:doc:`Born-Mayer-Huggins ` and :doc:`ReaxFF `, two atoms placed close to each other may have an arbitrary large, negative potential energy due to the functional form of the potential. While these unphysical configurations are inaccessible to typical dynamical diff --git a/doc/src/fix_oneway.rst b/doc/src/fix_oneway.rst index 180a394ba0..e899703fc1 100644 --- a/doc/src/fix_oneway.rst +++ b/doc/src/fix_oneway.rst @@ -50,7 +50,9 @@ the :doc:`run ` command. This fix is not invoked during :doc:`energy minim Restrictions """""""""""" - none + +This fix is part of the MISC package. It is only enabled if LAMMPS +was built with that package. See the :doc:`Build package ` doc page for more info. Related commands """""""""""""""" diff --git a/doc/src/fix_pair_tracker.rst b/doc/src/fix_pair_tracker.rst new file mode 100644 index 0000000000..6e544b1c80 --- /dev/null +++ b/doc/src/fix_pair_tracker.rst @@ -0,0 +1,124 @@ +.. index:: fix pair/tracker + +fix pair/tracker command +======================== + +Syntax +"""""" + +.. parsed-literal:: + + fix ID group-ID pair/tracker N attribute1 attribute2 ... keyword values ... + +* ID, group-ID are documented in :doc:`fix ` command +* pair/tracker = style name of this fix command +* N = prepare data for output every this many timesteps +* one or more attributes may be appended + + .. parsed-literal:: + + possible attributes = id1 id2 time/created time/broken time/total + rmin rave x y z + + .. parsed-literal:: + + id1, id2 = IDs of the 2 atoms in each pair interaction + time/created = the time that the 2 atoms began interacting + time/broken = the time that the 2 atoms stopped interacting + time/total = the total time the 2 atoms interacted + r/min = the minimum radial distance between the 2 atoms during the interaction + r/ave = the average radial distance between the 2 atoms during the interaction + x, y, z = the center of mass position of the 2 atoms when they stopped interacting + +* zero or more keyword/value pairs may be appended +* keyword = *time/min* or *type/include* + + .. parsed-literal:: + + *time/min* value = T + T = minimum interaction time + *type/include* value = arg1 arg2 + arg = separate lists of types (see below) + +Examples +"""""""" + +.. code-block:: LAMMPS + + fix 1 all pair/tracker 1000 id1 id2 time/min 100 + fix 1 all pair/tracker 1000 time/created time/broken type/include 1 * type/include 2 3,4 + +Description +""""""""""" + +Tracks properties of pairwise interactions between two atoms and records data +whenever the atoms move beyond the interaction cutoff. +Must be used in conjunction with :doc:`pair tracker `. +Data is accumulated over a span of *N* timesteps before being deleted. +The number of datums generated, aggregated across all processors, equals +the number of broken interactions. Interactions are only included if both +atoms are included in the specified fix group. Additional filters can be +applied using the *time/min* or *type/include* keywords described below. + +.. note:: + + For extremely long-lived interactions, the calculation of *r/ave* may not be + correct due to double overflow. + +The *time/min* keyword sets a minimum amount of time that an interaction must +persist to be included. This setting can be used to censor short-lived interactions. +The *type/include* keyword filters interactions based on the types of the two atoms. +Data is only saved for interactions between atoms with types in the two lists. +Each list consists of a series of type +ranges separated by commas. The range can be specified as a +single numeric value, or a wildcard asterisk can be used to specify a range +of values. This takes the form "\*" or "\*n" or "n\*" or "m\*n". For +example, if M = the number of atom types, then an asterisk with no numeric +values means all types from 1 to M. A leading asterisk means all types +from 1 to n (inclusive). A trailing asterisk means all types from n to M +(inclusive). A middle asterisk means all types from m to n (inclusive). +Multiple *type/include* keywords may be added. + +---------- + +Restart, fix_modify, run start/stop, minimize info +""""""""""""""""""""""""""""""""""""""""""""""""""""""""""" + +No information about this fix is written to :doc:`binary restart files `. +None of the :doc:`fix_modify ` options are +relevant to this fix. +No parameter of this fix can be used with the *start/stop* keywords of +the :doc:`run ` command. + +Output info +""""""""""" + +This compute calculates a local vector or local array depending on the +number of input values. The length of the vector or number of rows in +the array is the number of recorded, lost interactions. If a single input is +specified, a local vector is produced. If two or more inputs are +specified, a local array is produced where the number of columns = the +number of inputs. The vector or array can be accessed by any command +that uses local values from a compute as input. See the :doc:`Howto output ` doc page for an overview of LAMMPS output +options. + +The vector or array values will be doubles that correspond to the +specified attribute. + +Restrictions +"""""""""""" + +Must be used in conjunction with :doc:`pair style tracker `. + +This fix is part of the MISC package. It is only enabled if LAMMPS +was built with that package. See the :doc:`Build package ` doc page for more info. + +Related commands +"""""""""""""""" + +:doc:`pair tracker ` + +Default +""""""" + +none diff --git a/doc/src/fix_plumed.rst b/doc/src/fix_plumed.rst index 5c32ccee99..fda37ff64e 100644 --- a/doc/src/fix_plumed.rst +++ b/doc/src/fix_plumed.rst @@ -41,7 +41,7 @@ and when PLUMED is used as a stand alone code for analysis. The full `documentation for PLUMED `_ is available online and included in the PLUMED source code. The PLUMED library development is hosted at `https://github.com/plumed/plumed2 `_ -A detailed discussion of the code can be found in :ref:`(PLUMED) `. +A detailed discussion of the code can be found in :ref:`(Tribello) `. There is an example input for using this package with LAMMPS in the examples/PACKAGES/plumed directory. @@ -132,9 +132,9 @@ The default options are plumedfile = NULL and outfile = NULL ---------- -.. _PLUMED: +.. _Tribello: -**(PLUMED)** G.A. Tribello, M. Bonomi, D. Branduardi, C. Camilloni and G. Bussi, Comp. Phys. Comm 185, 604 (2014) +**(Tribello)** G.A. Tribello, M. Bonomi, D. Branduardi, C. Camilloni and G. Bussi, Comp. Phys. Comm 185, 604 (2014) .. _plumeddocs: https://www.plumed.org/doc.html diff --git a/doc/src/fix_qeq.rst b/doc/src/fix_qeq.rst index c655076ce8..113692da9b 100644 --- a/doc/src/fix_qeq.rst +++ b/doc/src/fix_qeq.rst @@ -32,15 +32,16 @@ Syntax * cutoff = global cutoff for charge-charge interactions (distance unit) * tolerance = precision to which charges will be equilibrated * maxiter = maximum iterations to perform charge equilibration -* qfile = a filename with QEq parameters or *coul/streitz* or *reax/c* +* qfile = a filename with QEq parameters or *coul/streitz* or *reaxff* * zero or more keyword/value pairs may be appended -* keyword = *alpha* or *qdamp* or *qstep* +* keyword = *alpha* or *qdamp* or *qstep* or *warn* .. parsed-literal:: *alpha* value = Slater type orbital exponent (qeq/slater only) *qdamp* value = damping factor for damped dynamics charge solver (qeq/dynamic and qeq/fire only) *qstep* value = time step size for damped dynamics charge solver (qeq/dynamic and qeq/fire only) + *warn* value = do (=yes) or do not (=no) print a warning when the maximum number of iterations is reached Examples """""""" @@ -90,19 +91,19 @@ on the current atom configuration), then remove the fix via the The :doc:`fix qeq/comb ` command must still be used to perform charge equilibration with the :doc:`COMB potential - `. The :doc:`fix qeq/reax ` command can be + `. The :doc:`fix qeq/reaxff ` command can be used to perform charge equilibration with the :doc:`ReaxFF force - field `, although fix qeq/shielded yields the same - results as fix qeq/reax if *Nevery*\ , *cutoff*\ , and *tolerance* - are the same. Eventually the fix qeq/reax command will be + field `, although fix qeq/shielded yields the same + results as fix qeq/reaxff if *Nevery*\ , *cutoff*\ , and *tolerance* + are the same. Eventually the fix qeq/reaxff command will be deprecated. The QEq method minimizes the electrostatic energy of the system (or equalizes the derivative of energy with respect to charge of all the atoms) by adjusting the partial charge on individual atoms based on interactions with their neighbors within *cutoff*\ . It requires a few -parameters, in *metal* units, for each atom type which provided in a -file specified by *qfile*\ . The file has the following format +parameters in the appropriate units for each atom type which are read +from a file specified by *qfile*\ . The file has the following format .. parsed-literal:: @@ -112,7 +113,7 @@ file specified by *qfile*\ . The file has the following format Ntype chi eta gamma zeta qcore There have to be parameters given for every atom type. Wildcard entries -are possible using the same syntax as elsewhere in LAMMPS +are possible using the same type range syntax as for "coeff" commands (i.e., n\*m, n\*, \*m, \*). Later entries will overwrite previous ones. Empty lines or any text following the pound sign (#) are ignored. Each line starts with the atom type followed by five parameters. @@ -126,6 +127,14 @@ entries per line are required. * *zeta* = Slater type orbital exponent defined by the :ref:`Streitz-Mintmire ` potential in reverse distance units * *qcore* = charge of the nucleus defined by the :ref:`Streitz-Mintmire potential ` potential in charge units +The fix qeq styles will print a warning if the charges are not +equilibrated within *tolerance* by *maxiter* steps, unless the +*warn* keyword is used with "no" as argument. This latter option +may be useful for testing and benchmarking purposes, as it allows +to use a fixed number of QEq iterations when *tolerance* is set +to a small enough value to always reach the *maxiter* limit. Turning +off warnings will avoid the excessive output in that case. + The *qeq/point* style describes partial charges on atoms as point charges. Interaction between a pair of charged particles is 1/r, which is the simplest description of the interaction between charges. @@ -141,11 +150,11 @@ interaction between a pair of charged particles. Interaction through the shielded Coulomb is given by equation (13) of the :ref:`ReaxFF force field ` paper. The shielding accounts for charge overlap between charged particles at small separation. This style is the same -as :doc:`fix qeq/reax `, and can be used with -:doc:`pair_style reax/c `. Only the *chi*\ , *eta*\ , and +as :doc:`fix qeq/reaxff `, and can be used with +:doc:`pair_style reaxff `. Only the *chi*\ , *eta*\ , and *gamma* parameters from the *qfile* file are used. When using the string -*reax/c* as filename, these parameters are extracted directly from an -active *reax/c* pair style. This style solves partial charges on atoms +*reaxff* as filename, these parameters are extracted directly from an +active *reaxff* pair style. This style solves partial charges on atoms via the matrix inversion method. A tolerance of 1.0e-6 is usually a good number. @@ -221,15 +230,17 @@ These fixes are part of the QEQ package. They are only enabled if LAMMPS was built with that package. See the :doc:`Build package ` doc page for more info. +The qeq fixes are not compatible with the GPU and USER-INTEL packages. + Related commands """""""""""""""" -:doc:`fix qeq/reax `, :doc:`fix qeq/comb ` +:doc:`fix qeq/reaxff `, :doc:`fix qeq/comb ` Default """"""" -none +warn yes ---------- diff --git a/doc/src/fix_qeq_comb.rst b/doc/src/fix_qeq_comb.rst index 74a97720dc..8eeea6c5b4 100644 --- a/doc/src/fix_qeq_comb.rst +++ b/doc/src/fix_qeq_comb.rst @@ -41,7 +41,7 @@ Perform charge equilibration (QeQ) in conjunction with the COMB equilibration portion of the calculation using the so-called QEq method, whereby the charge on each atom is adjusted to minimize the energy of the system. This fix can only be used with the COMB -potential; see the :doc:`fix qeq/reax ` command for a QeQ +potential; see the :doc:`fix qeq/reaxff ` command for a QeQ calculation that can be used with any potential. Only charges on the atoms in the specified group are equilibrated. diff --git a/doc/src/fix_qeq_reax.rst b/doc/src/fix_qeq_reaxff.rst similarity index 52% rename from doc/src/fix_qeq_reax.rst rename to doc/src/fix_qeq_reaxff.rst index 1b0f4c37e5..96a20d4ca6 100644 --- a/doc/src/fix_qeq_reax.rst +++ b/doc/src/fix_qeq_reaxff.rst @@ -1,59 +1,61 @@ -.. index:: fix qeq/reax -.. index:: fix qeq/reax/kk -.. index:: fix qeq/reax/omp +.. index:: fix qeq/reaxff +.. index:: fix qeq/reaxff/kk +.. index:: fix qeq/reaxff/omp -fix qeq/reax command -==================== +fix qeq/reaxff command +====================== -Accelerator Variants: *qeq/reax/kk*, *qeq/reax/omp* +Accelerator Variants: *qeq/reaxff/kk*, *qeq/reaxff/omp* Syntax """""" .. parsed-literal:: - fix ID group-ID qeq/reax Nevery cutlo cuthi tolerance params args + fix ID group-ID qeq/reaxff Nevery cutlo cuthi tolerance params args * ID, group-ID are documented in :doc:`fix ` command -* qeq/reax = style name of this fix command +* qeq/reaxff = style name of this fix command * Nevery = perform QEq every this many steps * cutlo,cuthi = lo and hi cutoff for Taper radius * tolerance = precision to which charges will be equilibrated -* params = reax/c or a filename +* params = reaxff or a filename * one or more keywords or keyword/value pairs may be appended .. parsed-literal:: - keyword = *dual* or *maxiter* - *dual* = process S and T matrix in parallel (only for qeq/reax/omp) + keyword = *dual* or *maxiter* or *nowarn* + *dual* = process S and T matrix in parallel (only for qeq/reaxff/omp) *maxiter* N = limit the number of iterations to *N* - + *nowarn* = do not print a warning message if the maximum number of iterations was reached Examples """""""" .. code-block:: LAMMPS - fix 1 all qeq/reax 1 0.0 10.0 1.0e-6 reax/c - fix 1 all qeq/reax 1 0.0 10.0 1.0e-6 param.qeq maxiter 500 + fix 1 all qeq/reaxff 1 0.0 10.0 1.0e-6 reaxff + fix 1 all qeq/reaxff 1 0.0 10.0 1.0e-6 param.qeq maxiter 500 Description """"""""""" -Perform the charge equilibration (QEq) method as described in :ref:`(Rappe and Goddard) ` and formulated in :ref:`(Nakano) `. It is -typically used in conjunction with the ReaxFF force field model as -implemented in the :doc:`pair_style reax/c ` command, but -it can be used with any potential in LAMMPS, so long as it defines and -uses charges on each atom. The :doc:`fix qeq/comb ` -command should be used to perform charge equilibration with the :doc:`COMB potential `. For more technical details about the -charge equilibration performed by fix qeq/reax, see the +Perform the charge equilibration (QEq) method as described in +:ref:`(Rappe and Goddard) ` and formulated in :ref:`(Nakano) +`. It is typically used in conjunction with the ReaxFF force +field model as implemented in the :doc:`pair_style reaxff ` +command, but it can be used with any potential in LAMMPS, so long as it +defines and uses charges on each atom. The :doc:`fix qeq/comb +` command should be used to perform charge equilibration +with the :doc:`COMB potential `. For more technical details +about the charge equilibration performed by fix qeq/reaxff, see the :ref:`(Aktulga) ` paper. The QEq method minimizes the electrostatic energy of the system by adjusting the partial charge on individual atoms based on interactions with their neighbors. It requires some parameters for each atom type. -If the *params* setting above is the word "reax/c", then these are -extracted from the :doc:`pair_style reax/c ` command and +If the *params* setting above is the word "reaxff", then these are +extracted from the :doc:`pair_style reaxff ` command and the ReaxFF force field file it reads in. If a file name is specified for *params*\ , then the parameters are taken from the specified file and the file must contain one line for each atom type. The latter @@ -74,17 +76,26 @@ of this fix are hard-coded to be A, eV, and electronic charge. The optional *dual* keyword allows to perform the optimization of the S and T matrices in parallel. This is only supported for -the *qeq/reax/omp* style. Otherwise they are processed separately. +the *qeq/reaxff/omp* style. Otherwise they are processed separately. The optional *maxiter* keyword allows changing the max number of iterations in the linear solver. The default value is 200. +The optional *nowarn* keyword silences the warning message printed +when the maximum number of iterations was reached. This can be +useful for comparing serial and parallel results where having the +same fixed number of QEq iterations is desired, which can be achieved +by using a very small tolerance and setting *maxiter* to the desired +number of iterations. + Restart, fix_modify, output, run start/stop, minimize info """"""""""""""""""""""""""""""""""""""""""""""""""""""""""" -No information about this fix is written to :doc:`binary restart files `. No global scalar or vector or per-atom -quantities are stored by this fix for access by various :doc:`output commands `. No parameter of this fix can be used -with the *start/stop* keywords of the :doc:`run ` command. +No information about this fix is written to :doc:`binary restart files +`. This fix computes a global scalar (the number of +iterations) for access by various :doc:`output commands `. +No parameter of this fix can be used with the *start/stop* keywords of +the :doc:`run ` command. This fix is invoked during :doc:`energy minimization `. @@ -98,16 +109,17 @@ Restrictions """""""""""" This fix is part of the REAXFF package. It is only enabled if -LAMMPS was built with that package. See the :doc:`Build package ` doc page for more info. +LAMMPS was built with that package. See the :doc:`Build package +` doc page for more info. -This fix does not correctly handle interactions -involving multiple periodic images of the same atom. Hence, it should not -be used for periodic cell dimensions less than 10 angstroms. +This fix does not correctly handle interactions involving multiple +periodic images of the same atom. Hence, it should not be used for +periodic cell dimensions less than 10 angstroms. Related commands """""""""""""""" -:doc:`pair_style reax/c ` +:doc:`pair_style reaxff `, :doc:`fix qeq/shielded ` Default """"""" diff --git a/doc/src/fix_reaxc_bonds.rst b/doc/src/fix_reaxff_bonds.rst similarity index 79% rename from doc/src/fix_reaxc_bonds.rst rename to doc/src/fix_reaxff_bonds.rst index 9207ee7a63..5dd4df7765 100644 --- a/doc/src/fix_reaxc_bonds.rst +++ b/doc/src/fix_reaxff_bonds.rst @@ -1,17 +1,17 @@ -.. index:: fix reax/c/bonds -.. index:: fix reax/c/bonds/kk +.. index:: fix reaxff/bonds +.. index:: fix reaxff/bonds/kk -fix reax/c/bonds command +fix reaxff/bonds command ======================== -Accelerator Variants: *reax/c/bonds/kk* +Accelerator Variants: *reaxff/bonds/kk* Syntax """""" .. parsed-literal:: - fix ID group-ID reaxc/bonds Nevery filename + fix ID group-ID reaxff/bonds Nevery filename * ID, group-ID are documented in :doc:`fix ` command * reax/bonds = style name of this fix command @@ -23,17 +23,17 @@ Examples .. code-block:: LAMMPS - fix 1 all reax/c/bonds 100 bonds.reaxc + fix 1 all reaxff/bonds 100 bonds.reaxff Description """"""""""" Write out the bond information computed by the ReaxFF potential specified -by :doc:`pair_style reax/c ` in the exact same format as the +by :doc:`pair_style reaxff ` in the exact same format as the original stand-alone ReaxFF code of Adri van Duin. The bond information is written to *filename* on timesteps that are multiples of *Nevery*\ , including timestep 0. For time-averaged chemical species analysis, -please see the :doc:`fix reaxc/c/species ` command. +please see the :doc:`fix reaxff/species ` command. The specified group-ID is ignored by this fix. @@ -76,7 +76,7 @@ the :doc:`run ` command. This fix is not invoked during :doc:`energy minim Restrictions """""""""""" -The fix reax/c/bonds command requires that the :doc:`pair_style reax/c ` is invoked. This fix is part of the +The fix reaxff/bonds command requires that the :doc:`pair_style reaxff ` is invoked. This fix is part of the REAXFF package. It is only enabled if LAMMPS was built with that package. See the :doc:`Build package ` doc page for more info. @@ -87,7 +87,7 @@ To write gzipped bond files, you must compile LAMMPS with the Related commands """""""""""""""" -:doc:`pair_style reax/c `, :doc:`fix reax/c/species ` +:doc:`pair_style reaxff `, :doc:`fix reaxff/species ` Default """"""" diff --git a/doc/src/fix_reaxc_species.rst b/doc/src/fix_reaxff_species.rst similarity index 77% rename from doc/src/fix_reaxc_species.rst rename to doc/src/fix_reaxff_species.rst index bce140a9af..bca9c2c726 100644 --- a/doc/src/fix_reaxc_species.rst +++ b/doc/src/fix_reaxff_species.rst @@ -1,20 +1,20 @@ -.. index:: fix reax/c/species -.. index:: fix reax/c/species/kk +.. index:: fix reaxff/species +.. index:: fix reaxff/species/kk -fix reax/c/species command +fix reaxff/species command ========================== -Accelerator Variants: *reax/c/species/kk* +Accelerator Variants: *reaxff/species/kk* Syntax """""" .. parsed-literal:: - fix ID group-ID reax/c/species Nevery Nrepeat Nfreq filename keyword value ... + fix ID group-ID reaxff/species Nevery Nrepeat Nfreq filename keyword value ... * ID, group-ID are documented in :doc:`fix ` command -* reax/c/species = style name of this command +* reaxff/species = style name of this command * Nevery = sample bond-order every this many timesteps * Nrepeat = # of bond-order samples used for calculating averages * Nfreq = calculate average bond-order every this many timesteps @@ -37,15 +37,15 @@ Examples .. code-block:: LAMMPS - fix 1 all reax/c/species 10 10 100 species.out - fix 1 all reax/c/species 1 2 20 species.out cutoff 1 1 0.40 cutoff 1 2 0.55 - fix 1 all reax/c/species 1 100 100 species.out element Au O H position 1000 AuOH.pos + fix 1 all reaxff/species 10 10 100 species.out + fix 1 all reaxff/species 1 2 20 species.out cutoff 1 1 0.40 cutoff 1 2 0.55 + fix 1 all reaxff/species 1 100 100 species.out element Au O H position 1000 AuOH.pos Description """"""""""" Write out the chemical species information computed by the ReaxFF -potential specified by :doc:`pair_style reax/c `. +potential specified by :doc:`pair_style reaxff `. Bond-order values (either averaged or instantaneous, depending on value of *Nrepeat*\ ) are used to determine chemical bonds. Every *Nfreq* timesteps, chemical species information is written to @@ -73,7 +73,7 @@ symbol printed for each LAMMPS atom type. The number of symbols must match the number of LAMMPS atom types and each symbol must consist of 1 or 2 alphanumeric characters. Normally, these symbols should be chosen to match the chemical identity of each LAMMPS atom type, as -specified using the :doc:`reax/c pair_coeff ` command and +specified using the :doc:`reaxff pair_coeff ` command and the ReaxFF force field file. The optional keyword *position* writes center-of-mass positions of @@ -115,12 +115,12 @@ average bond-order for the species analysis output on timestep 100. Restart, fix_modify, output, run start/stop, minimize info """"""""""""""""""""""""""""""""""""""""""""""""""""""""""" -No information about this fix is written to :doc:`binary restart files `. None of the :doc:`fix_modify ` options -are relevant to this fix. +No information about this fix is written to :doc:`binary restart files `. +None of the :doc:`fix_modify ` options are relevant to this fix. -This fix computes both a global vector of length 2 and a per-atom -vector, either of which can be accessed by various :doc:`output commands `. The values in the global vector are -"intensive". +This fix computes both a global vector of length 2 and a per-atom vector, +either of which can be accessed by various :doc:`output commands `. +The values in the global vector are "intensive". The 2 values in the global vector are as follows: @@ -134,7 +134,8 @@ will be the same and will be equal to the smallest atom ID of any atom in the molecule. No parameter of this fix can be used with the *start/stop* keywords of -the :doc:`run ` command. This fix is not invoked during :doc:`energy minimization `. +the :doc:`run ` command. +This fix is not invoked during :doc:`energy minimization `. ---------- @@ -145,26 +146,20 @@ the :doc:`run ` command. This fix is not invoked during :doc:`energy minim Restrictions """""""""""" -The "fix reax/c/species" currently only works with :doc:`pair_style reax/c ` and it requires that the :doc:`pair_style reax/c ` be invoked. This fix is part of the -REAXFF package. It is only enabled if LAMMPS was built with that -package. See the :doc:`Build package ` doc page for more -info. +The "fix reaxff/species" requires that :doc:`pair_style reaxff ` is used. +This fix is part of the REAXFF package. It is only enabled if LAMMPS was built with that +package. See the :doc:`Build package ` doc page for more info. -To write gzipped species files, you must compile LAMMPS with the --DLAMMPS_GZIP option. - -It should be possible to extend it to other reactive pair_styles (such as -:doc:`rebo `, :doc:`airebo `, -:doc:`comb `, and :doc:`bop `), but this has not yet been done. +To write gzipped species files, you must compile LAMMPS with the -DLAMMPS_GZIP option. Related commands """""""""""""""" -:doc:`pair_style reax/c `, :doc:`fix reax/c/bonds ` +:doc:`pair_style reaxff `, :doc:`fix reaxff/bonds ` Default """"""" -The default values for bond-order cutoffs are 0.3 for all I-J pairs. The -default element symbols are C, H, O, N. Position files are not written -by default. +The default values for bond-order cutoffs are 0.3 for all I-J pairs. +The default element symbols are C, H, O, N. +Position files are not written by default. diff --git a/doc/src/kim_commands.rst b/doc/src/kim_commands.rst index f116a70922..fc00a574d2 100644 --- a/doc/src/kim_commands.rst +++ b/doc/src/kim_commands.rst @@ -372,9 +372,9 @@ the *kim interactions* command executes the following LAMMPS input commands: .. code-block:: LAMMPS - pair_style reax/c lmp_control safezone 2.0 mincap 100 + pair_style reaxff lmp_control safezone 2.0 mincap 100 pair_coeff * * ffield.reax.rdx C H N O - fix reaxqeq all qeq/reax 1 0.0 10.0 1.0e-6 param.qeq + fix reaxqeq all qeq/reaxff 1 0.0 10.0 1.0e-6 param.qeq .. note:: diff --git a/doc/src/package.rst b/doc/src/package.rst index e997dc6147..54cf74f5be 100644 --- a/doc/src/package.rst +++ b/doc/src/package.rst @@ -448,7 +448,8 @@ does not require atomic operations in the calculation of pair forces. For that reason, *full* is the default setting for GPUs. However, when running on CPUs, a *half* neighbor list is the default because it are often faster, just as it is for non-accelerated pair styles. Similarly, -the *neigh/qeq* keyword determines how neighbor lists are built for :doc:`fix qeq/reax/kk `. +the *neigh/qeq* keyword determines how neighbor lists are built for +:doc:`fix qeq/reaxff/kk `. If the *neigh/thread* keyword is set to *off*\ , then the KOKKOS package threads only over atoms. However, for small systems, this may not expose diff --git a/doc/src/pair_granular.rst b/doc/src/pair_granular.rst index 432fd29584..dea862b62d 100644 --- a/doc/src/pair_granular.rst +++ b/doc/src/pair_granular.rst @@ -665,12 +665,6 @@ then LAMMPS will use that cutoff for the specified atom type combination, and automatically set pairwise cutoffs for the remaining atom types. -If two particles are moving away from each other while in contact, there -is a possibility that the particles could experience an effective attractive -force due to damping. If the *limit_damping* keyword is used, this option -will zero out the normal component of the force if there is an effective -attractive force. This keyword cannot be used with the JKR or DMT models. - ---------- .. include:: accel_styles.rst diff --git a/doc/src/pair_reaxc.rst b/doc/src/pair_reaxff.rst similarity index 76% rename from doc/src/pair_reaxc.rst rename to doc/src/pair_reaxff.rst index 352bcb4847..0389742ea5 100644 --- a/doc/src/pair_reaxc.rst +++ b/doc/src/pair_reaxff.rst @@ -1,18 +1,18 @@ -.. index:: pair_style reax/c -.. index:: pair_style reax/c/kk -.. index:: pair_style reax/c/omp +.. index:: pair_style reaxff +.. index:: pair_style reaxff/kk +.. index:: pair_style reaxff/omp -pair_style reax/c command +pair_style reaxff command ========================= -Accelerator Variants: *reax/c/kk*, *reax/c/omp* +Accelerator Variants: *reaxff/kk*, *reaxff/omp* Syntax """""" .. code-block:: LAMMPS - pair_style reax/c cfile keyword value + pair_style reaxff cfile keyword value * cfile = NULL or name of a control file * zero or more keyword/value pairs may be appended @@ -20,7 +20,7 @@ Syntax .. parsed-literal:: keyword = *checkqeq* or *lgvdw* or *safezone* or *mincap* or *minhbonds* - *checkqeq* value = *yes* or *no* = whether or not to require qeq/reax fix + *checkqeq* value = *yes* or *no* = whether or not to require qeq/reaxff fix *enobonds* value = *yes* or *no* = whether or not to tally energy of atoms with no bonds *lgvdw* value = *yes* or *no* = whether or not to use a low gradient vdW correction *safezone* = factor used for array allocation @@ -32,37 +32,38 @@ Examples .. code-block:: LAMMPS - pair_style reax/c NULL - pair_style reax/c controlfile checkqeq no - pair_style reax/c NULL lgvdw yes - pair_style reax/c NULL safezone 1.6 mincap 100 + pair_style reaxff NULL + pair_style reaxff controlfile checkqeq no + pair_style reaxff NULL lgvdw yes + pair_style reaxff NULL safezone 1.6 mincap 100 pair_coeff * * ffield.reax C H O N Description """"""""""" -Style *reax/c* computes the ReaxFF potential of van Duin, Goddard and +Style *reaxff* computes the ReaxFF potential of van Duin, Goddard and co-workers. ReaxFF uses distance-dependent bond-order functions to represent the contributions of chemical bonding to the potential energy. There is more than one version of ReaxFF. The version implemented in LAMMPS uses the functional forms documented in the -supplemental information of the following paper: :ref:`(Chenoweth et al., 2008) `. The version integrated into LAMMPS matches -the most up-to-date version of ReaxFF as of summer 2010. For more -technical details about the pair reax/c implementation of ReaxFF, see -the :ref:`(Aktulga) ` paper. The *reax/c* style was initially -implemented as a stand-alone C code and is now integrated into LAMMPS -as a package. +supplemental information of the following paper: +:ref:`(Chenoweth et al., 2008) `. The version integrated +into LAMMPS matches the version of ReaxFF From Summer 2010. For more +technical details about the pair reaxff implementation of ReaxFF, see +the :ref:`(Aktulga) ` paper. The *reaxff* style was initially +implemented as a stand-alone C code and is now converted to C++ and +integrated into LAMMPS as a package. -The *reax/c/kk* style is a Kokkos version of the ReaxFF potential that -is derived from the *reax/c* style. The Kokkos version can run on GPUs +The *reaxff/kk* style is a Kokkos version of the ReaxFF potential that +is derived from the *reaxff* style. The Kokkos version can run on GPUs and can also use OpenMP multithreading. For more information about the Kokkos package, see :doc:`Packages details ` and :doc:`Speed kokkos ` doc pages. One important -consideration when using the *reax/c/kk* style is the choice of either +consideration when using the *reaxff/kk* style is the choice of either half or full neighbor lists. This setting can be changed using the Kokkos :doc:`package ` command. -The *reax/c* style differs from the (obsolete) "pair_style reax" +The *reaxff* style differs from the (obsolete) "pair_style reax" command in the implementation details. The *reax* style was a Fortran library, linked to LAMMPS. The *reax* style has been removed from LAMMPS after the 12 December 2018 version. @@ -73,7 +74,7 @@ documented in potentials/README.reax. The default ffield.reax contains parameterizations for the following elements: C, H, O, N. The format of these files is identical to that used originally by van -Duin. We have tested the accuracy of *pair_style reax/c* potential +Duin. We have tested the accuracy of *pair_style reaxff* potential against the original ReaxFF code for the systems mentioned above. You can use other ffield files for specific chemical systems that may be available elsewhere (but note that their accuracy may not have been @@ -102,10 +103,11 @@ control variable. The format of the control file is described below. The LAMMPS default values for the ReaxFF global parameters correspond to those used by Adri van Duin's stand-alone serial - code. If these are changed by setting control variables in the control - file, the results from LAMMPS and the serial code will not agree. + code. If these are changed by setting control variables in the + control file, the results from LAMMPS and the serial code will + not agree. -Examples using *pair_style reax/c* are provided in the examples/reax +Examples using *pair_style reaxff* are provided in the examples/reax sub-directory. Use of this pair style requires that a charge be defined for every @@ -115,25 +117,28 @@ charges. The ReaxFF parameter files provided were created using a charge equilibration (QEq) model for handling the electrostatic interactions. -Therefore, by default, LAMMPS requires that the :doc:`fix qeq/reax ` command be used with *pair_style reax/c* -when simulating a ReaxFF model, to equilibrate charge each timestep. -Using the keyword *checkqeq* with the value *no* -turns off the check for *fix qeq/reax*\ , -allowing a simulation to be run without charge equilibration. -In this case, the static charges you -assign to each atom will be used for computing the electrostatic -interactions in the system. -See the :doc:`fix qeq/reax ` command for details. +Therefore, by default, LAMMPS requires that either the +:doc:`fix qeq/reaxff ` or the +:doc:`fix qeq/shielded ` command be used with +*pair_style reaxff* when simulating a ReaxFF model, to equilibrate +the charges each timestep. + +Using the keyword *checkqeq* with the value *no* turns off the check +for the QEq fixes, allowing a simulation to be run without charge +equilibration. In this case, the static charges you assign to each +atom will be used for computing the electrostatic interactions in +the system. See the :doc:`fix qeq/reaxff ` or +:doc:`fix qeq/shielded ` command documentation for more details. Using the optional keyword *lgvdw* with the value *yes* turns on the -low-gradient correction of the ReaxFF/C for long-range London -Dispersion, as described in the :ref:`(Liu) ` paper. Force field -file *ffield.reax.lg* is designed for this correction, and is trained -for several energetic materials (see "Liu"). When using lg-correction, -recommended value for parameter *thb* is 0.01, which can be set in the +low-gradient correction of ReaxFF for long-range London Dispersion, +as described in the :ref:`(Liu) ` paper. The bundled force +field file *ffield.reax.lg* is designed for this correction, and is +trained for several energetic materials (see "Liu"). When using *lgvdw yes*, +the recommended value for parameter *thb* is 0.01, which can be set in the control file. Note: Force field files are different for the original -or lg corrected pair styles, using wrong ffield file generates an -error message. +or lg corrected pair styles, using the wrong ffield file generates an +error. Using the optional keyword *enobonds* with the value *yes*\ , the energy of atoms with no bonds (i.e. isolated atoms) is included in the total @@ -144,7 +149,7 @@ discontinuities in the potential energy when the bonding of an atom drops to zero. Optional keywords *safezone*\ , *mincap*\ , and *minhbonds* are used -for allocating reax/c arrays. Increasing these values can avoid memory +for allocating reaxff arrays. Increasing these values can avoid memory problems, such as segmentation faults and bondchk failed errors, that could occur under certain conditions. These keywords are not used by the Kokkos version, which instead uses a more robust memory allocation @@ -158,7 +163,8 @@ equilibration contributions which are stored in the thermo variable :doc:`thermo ` command. This pair style tallies a breakdown of the total ReaxFF potential -energy into sub-categories, which can be accessed via the :doc:`compute pair ` command as a vector of values of length 14. +energy into sub-categories, which can be accessed via the +:doc:`compute pair ` command as a vector of values of length 14. The 14 values correspond to the following sub-categories (the variable names in italics match those used in the original FORTRAN ReaxFF code): @@ -183,14 +189,14 @@ headings) the following commands could be included in an input script: .. code-block:: LAMMPS - compute reax all pair reax/c + compute reax all pair reaxff variable eb equal c_reax[1] variable ea equal c_reax[2] [...] variable eqeq equal c_reax[14] thermo_style custom step temp epair v_eb v_ea [...] v_eqeq -Only a single pair_coeff command is used with the *reax/c* style which +Only a single pair_coeff command is used with the *reaxff* style which specifies a ReaxFF potential file with parameters for all needed elements. These are mapped to LAMMPS atom types by specifying N additional arguments after the filename in the pair_coeff command, @@ -209,7 +215,7 @@ to M. Each of the N indices you specify for the N atom types of LAMMPS atoms must be an integer from 1 to M. Atoms with LAMMPS type 1 will be mapped to whatever element you specify as the first index value, etc. If a mapping value is specified as NULL, the mapping is not -performed. This can be used when the *reax/c* style is used as part +performed. This can be used when the *reaxff* style is used as part of the *hybrid* pair style. The NULL values are placeholders for atom types that will be used with other potentials. @@ -241,7 +247,7 @@ brief description of their use and default values. *simulation_name* - Output files produced by *pair_style reax/c* carry + Output files produced by *pair_style reaxff* carry this name + extensions specific to their contents. Partial energies are reported with a ".pot" extension, while the trajectory file has ".trj" extension. @@ -286,8 +292,7 @@ brief description of their use and default values. to be considered in three body interactions. (default value = 0.00001) *write_freq* - Frequency of writes into the trajectory file. (default - value = 0) + Frequency of writes into the trajectory file. (default value = 0) *traj_title* Title of the trajectory - not the name of the trajectory file. @@ -315,7 +320,8 @@ Mixing, shift, table, tail correction, restart, rRESPA info This pair style does not support the :doc:`pair_modify ` mix, shift, table, and tail options. -This pair style does not write its information to :doc:`binary restart files `, since it is stored in potential files. Thus, you +This pair style does not write its information to :doc:`binary restart files `, +since it is stored in potential files. Thus, you need to re-specify the pair_style and pair_coeff commands in an input script that reads a restart file. @@ -333,18 +339,20 @@ Restrictions """""""""""" This pair style is part of the REAXFF package. It is only enabled -if LAMMPS was built with that package. See the :doc:`Build package ` doc page for more info. +if LAMMPS was built with that package. +See the :doc:`Build package ` doc page for more info. The ReaxFF potential files provided with LAMMPS in the potentials -directory are parameterized for real :doc:`units `. You can use -the ReaxFF potential with any LAMMPS units, but you would need to +directory are parameterized for *real* :doc:`units `. You can use +the ReaxFF pair style with any LAMMPS units, but you would need to create your own potential file with coefficients listed in the appropriate units if your simulation does not use "real" units. Related commands """""""""""""""" -:doc:`pair_coeff `, :doc:`fix qeq/reax `, :doc:`fix reax/c/bonds `, :doc:`fix reax/c/species ` +:doc:`pair_coeff `, :doc:`fix qeq/reaxff `, +:doc:`fix reaxff/bonds `, :doc:`fix reaxff/species ` Default """"""" diff --git a/doc/src/pair_style.rst b/doc/src/pair_style.rst index 99ed142af6..50f49c87c9 100644 --- a/doc/src/pair_style.rst +++ b/doc/src/pair_style.rst @@ -299,7 +299,7 @@ accelerated styles exist. * :doc:`python ` - * :doc:`quip ` - * :doc:`rann ` - -* :doc:`reax/c ` - ReaxFF potential in C +* :doc:`reaxff ` - ReaxFF potential * :doc:`rebo ` - second generation REBO potential of Brenner * :doc:`resquared ` - Everaers RE-Squared ellipsoidal potential * :doc:`sdpd/taitwater/isothermal ` - smoothed dissipative particle dynamics for water at isothermal conditions @@ -338,6 +338,7 @@ accelerated styles exist. * :doc:`tip4p/cut ` - Coulomb for TIP4P water w/out LJ * :doc:`tip4p/long ` - long-range Coulomb for TIP4P water w/out LJ * :doc:`tip4p/long/soft ` - +* :doc:`tracker ` - monitor information about pairwise interactions * :doc:`tri/lj ` - LJ potential between triangles * :doc:`ufm ` - * :doc:`vashishta ` - Vashishta 2-body and 3-body potential diff --git a/doc/src/pair_tracker.rst b/doc/src/pair_tracker.rst new file mode 100644 index 0000000000..5a85a7f048 --- /dev/null +++ b/doc/src/pair_tracker.rst @@ -0,0 +1,97 @@ +.. index:: pair_style tracker + +pair_style tracker command +========================== + +Syntax +"""""" + +.. code-block:: LAMMPS + + pair_style tracker keyword + +* zero or more keyword/arg pairs may be appended +* keyword = *finite* + + .. parsed-literal:: + + *finite* value = none + pair style uses atomic diameters to identify contacts + +Examples +"""""""" + +.. code-block:: LAMMPS + + pair_style hybrid/overlay tracker ... + pair_coeff 1 1 tracker 2.0 + + pair_style hybrid/overlay tracker finite ... + pair_coeff * * tracker + + fix 1 all pair/tracker 1000 time/created time/broken + dump 1 all local 1000 dump.local f_1[1] f_1[2] + dump_modify 1 write_header no + +Description +""""""""""" + +Style *tracker* monitors information about pairwise interactions. +It does not calculate any forces on atoms. +:doc:`Pair hybrid/overlay ` can be used to combine this pair +style with another pair style. Style *tracker* must be used in conjunction +with about :doc:`fix pair_tracker ` which contains +information on what data can be output. + +If the *finite* keyword is not defined, the following coefficients must be +defined for each pair of atom types via the :doc:`pair_coeff ` +command as in the examples above, or in the data file or restart files +read by the :doc:`read_data ` or :doc:`read_restart ` +commands, or by mixing as described below: + +* cutoff (distance units) + +If the *finite* keyword is defined, no coefficients may be defined. +Interaction cutoffs are alternatively calculated based on the +diameter of finite particles. + + +Mixing, shift, table, tail correction, restart, rRESPA info +""""""""""""""""""""""""""""""""""""""""""""""""""""""""""" + +For atom type pairs I,J and I != J, the cutoff coefficient and cutoff +distance for this pair style can be mixed. The cutoff is always mixed via a +*geometric* rule. The cutoff is mixed according to the pair_modify +mix value. The default mix value is *geometric*\ . See the +"pair_modify" command for details. + +This pair style writes its information to :doc:`binary restart files `, so +pair_style and pair_coeff commands do not need +to be specified in an input script that reads a restart file. + +The :doc:`pair_modify ` shift, table, and tail options +are not relevant for this pair style. + +---------- + +Restrictions +"""""""""""" + +A corresponding :doc:`fix pair_tracker ` must be defined +to use this pair style. + +This pair style is currently incompatible with granular pair styles that extend +beyond the contact (e.g. JKR and DMT). + +This fix is part of the MISC package. It is only enabled if LAMMPS +was built with that package. See the :doc:`Build package ` doc page for more info. + +Related commands +"""""""""""""""" + +:doc:`fix pair_tracker ` + +Default +""""""" + +none diff --git a/doc/utils/check-styles.py b/doc/utils/check-styles.py index 16a7cf2a5c..6c1fd6dd35 100755 --- a/doc/utils/check-styles.py +++ b/doc/utils/check-styles.py @@ -254,40 +254,27 @@ for command_type, entries in index.items(): print("Total number of style index entries:", total_index) +skip_fix = ('python', 'NEIGH_HISTORY/omp','qeq/reax','reax/c/bonds','reax/c/species') +skip_pair = ('meam/c','lj/sf','reax/c') + counter = 0 -counter += check_style('Commands_all.rst', doc_dir, ":doc:`(.+) <.+>`", - command,'Command',suffix=False) -counter += check_style('Commands_compute.rst', doc_dir, ":doc:`(.+) `", - compute,'Compute',suffix=True) -counter += check_style('compute.rst', doc_dir, ":doc:`(.+) ` -", - compute,'Compute',suffix=False) -counter += check_style('Commands_fix.rst', doc_dir, ":doc:`(.+) `", - fix,'Fix',skip=('python', 'NEIGH_HISTORY/omp'),suffix=True) -counter += check_style('fix.rst', doc_dir, ":doc:`(.+) ` -", - fix,'Fix',skip=('python', 'NEIGH_HISTORY/omp'),suffix=False) -counter += check_style('Commands_pair.rst', doc_dir, ":doc:`(.+) `", - pair,'Pair',skip=('meam/c','lj/sf'),suffix=True) -counter += check_style('pair_style.rst', doc_dir, ":doc:`(.+) ` -", - pair,'Pair',skip=('meam/c','lj/sf'),suffix=False) -counter += check_style('Commands_bond.rst', doc_dir, ":doc:`(.+) `", - bond,'Bond',suffix=True) -counter += check_style('bond_style.rst', doc_dir, ":doc:`(.+) ` -", - bond,'Bond',suffix=False) -counter += check_style('Commands_bond.rst', doc_dir, ":doc:`(.+) `", - angle,'Angle',suffix=True) -counter += check_style('angle_style.rst', doc_dir, ":doc:`(.+) ` -", - angle,'Angle',suffix=False) -counter += check_style('Commands_bond.rst', doc_dir, ":doc:`(.+) `", - dihedral,'Dihedral',suffix=True) -counter += check_style('dihedral_style.rst', doc_dir, ":doc:`(.+) ` -", - dihedral,'Dihedral',suffix=False) -counter += check_style('Commands_bond.rst', doc_dir, ":doc:`(.+) `", - improper,'Improper',suffix=True) -counter += check_style('improper_style.rst', doc_dir, ":doc:`(.+) ` -", - improper,'Improper',suffix=False) -counter += check_style('Commands_kspace.rst', doc_dir, ":doc:`(.+) `", - kspace,'KSpace',suffix=True) +counter += check_style('Commands_all.rst', doc_dir, ":doc:`(.+) <.+>`",command,'Command',suffix=False) +counter += check_style('Commands_compute.rst', doc_dir, ":doc:`(.+) `",compute,'Compute',suffix=True) +counter += check_style('compute.rst', doc_dir, ":doc:`(.+) ` -",compute,'Compute',suffix=False) +counter += check_style('Commands_fix.rst', doc_dir, ":doc:`(.+) `",fix,'Fix',skip=skip_fix,suffix=True) +counter += check_style('fix.rst', doc_dir, ":doc:`(.+) ` -",fix,'Fix',skip=skip_fix,suffix=False) +counter += check_style('Commands_pair.rst', doc_dir, ":doc:`(.+) `",pair,'Pair',skip=skip_pair,suffix=True) +counter += check_style('pair_style.rst', doc_dir, ":doc:`(.+) ` -",pair,'Pair',skip=skip_pair,suffix=False) +counter += check_style('Commands_bond.rst', doc_dir, ":doc:`(.+) `",bond,'Bond',suffix=True) +counter += check_style('bond_style.rst', doc_dir, ":doc:`(.+) ` -",bond,'Bond',suffix=False) +counter += check_style('Commands_bond.rst', doc_dir, ":doc:`(.+) `",angle,'Angle',suffix=True) +counter += check_style('angle_style.rst', doc_dir, ":doc:`(.+) ` -",angle,'Angle',suffix=False) +counter += check_style('Commands_bond.rst', doc_dir, ":doc:`(.+) `",dihedral,'Dihedral',suffix=True) +counter += check_style('dihedral_style.rst', doc_dir, ":doc:`(.+) ` -",dihedral,'Dihedral',suffix=False) +counter += check_style('Commands_bond.rst', doc_dir, ":doc:`(.+) `",improper,'Improper',suffix=True) +counter += check_style('improper_style.rst', doc_dir, ":doc:`(.+) ` -",improper,'Improper',suffix=False) +counter += check_style('Commands_kspace.rst', doc_dir, ":doc:`(.+) `",kspace,'KSpace',suffix=True) if counter: print(f"Found {counter} issue(s) with style lists") @@ -295,13 +282,13 @@ if counter: counter = 0 counter += check_style_index("compute", compute, index["compute"]) -counter += check_style_index("fix", fix, index["fix"], skip=['python']) +counter += check_style_index("fix", fix, index["fix"], skip=['python','qeq/reax','reax/c/bonds','reax/c/species']) counter += check_style_index("angle_style", angle, index["angle_style"]) counter += check_style_index("bond_style", bond, index["bond_style"]) counter += check_style_index("dihedral_style", dihedral, index["dihedral_style"]) counter += check_style_index("improper_style", improper, index["improper_style"]) counter += check_style_index("kspace_style", kspace, index["kspace_style"]) -counter += check_style_index("pair_style", pair, index["pair_style"], skip=['meam/c', 'lj/sf']) +counter += check_style_index("pair_style", pair, index["pair_style"], skip=['meam/c', 'lj/sf','reax/c']) if counter: print(f"Found {counter} issue(s) with style index") diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt index 846e08f501..778fa93e84 100644 --- a/doc/utils/sphinx-config/false_positives.txt +++ b/doc/utils/sphinx-config/false_positives.txt @@ -1132,6 +1132,7 @@ Germano gerolf Gerolf Gershgorin +getter gettimeofday gewald Gezelter @@ -2743,6 +2744,7 @@ reamin reax REAXFF ReaxFF +reaxff rebo recursing Ree diff --git a/examples/PACKAGES/cgdna/README b/examples/PACKAGES/cgdna/README index 9ad170b639..949dda91af 100644 --- a/examples/PACKAGES/cgdna/README +++ b/examples/PACKAGES/cgdna/README @@ -72,6 +72,14 @@ between two individual nucleotides can be established. /******************************************************************************/ +/examples/oxDNA2/dsring: + +This example uses a dsDNA ring of 74 base pairs. The bonds which close the ring +are (in 3' to 5' direction) between nucleotide 74 and 1 and between nucleotide +148 and 75, respectively. + +/******************************************************************************/ + /examples/oxRNA2/duplex2 This example uses the duplex2 with the oxRNA2 force field instead of oxDNA or diff --git a/examples/PACKAGES/cgdna/examples/oxDNA/duplex1/in.duplex1 b/examples/PACKAGES/cgdna/examples/oxDNA/duplex1/in.duplex1 index fcddbf51ba..f0ca98c59f 100644 --- a/examples/PACKAGES/cgdna/examples/oxDNA/duplex1/in.duplex1 +++ b/examples/PACKAGES/cgdna/examples/oxDNA/duplex1/in.duplex1 @@ -7,7 +7,7 @@ units lj dimension 3 -newton off +newton on boundary p p p @@ -67,3 +67,4 @@ dump_modify out format line "%d %d %d %22.15le %22.15le %22.15le %d %d %d %22 run 1000000 write_data last_config.${number}.* nocoeff +#write_restart last_config.${number}.* diff --git a/examples/PACKAGES/cgdna/examples/oxDNA/duplex1/log.27May21.duplex1.g++.1 b/examples/PACKAGES/cgdna/examples/oxDNA/duplex1/log.27May21.duplex1.g++.1 deleted file mode 100644 index 7d5af6aec3..0000000000 --- a/examples/PACKAGES/cgdna/examples/oxDNA/duplex1/log.27May21.duplex1.g++.1 +++ /dev/null @@ -1,1170 +0,0 @@ -LAMMPS (27 May 2021) -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 oxdna -WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (../atom_vec_hybrid.cpp:157) -atom_modify sort 0 1.0 - -# Pair interactions require lists of neighbours to be calculated -neighbor 2.0 bin -neigh_modify every 1 delay 0 check yes - -read_data data.duplex1 -Reading data file ... - orthogonal box = (-20.000000 -20.000000 -20.000000) to (20.000000 20.000000 20.000000) - 1 by 1 by 1 MPI processor grid - reading atoms ... - 10 atoms - reading velocities ... - 10 velocities - scanning bonds ... - 2 = max bonds/atom - 10 ellipsoids - reading bonds ... - 8 bonds -Finding 1-2 1-3 1-4 neighbors ... - special bond factors lj: 0 0 0 - special bond factors coul: 0 0 0 - 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 = 0.000 seconds - read_data CPU = 0.002 seconds - -set atom * mass 3.1575 -Setting atom values ... - 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 -special_bonds lj 0 1 1 -Finding 1-2 1-3 1-4 neighbors ... - special bond factors lj: 0 1 1 - special bond factors coul: 0 0 0 - 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 = 0.000 seconds - -# 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 0.75 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 0.75 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/asphere -#fix 2 all langevin ${T} ${T} 2.5 457145 angmom 10 - -timestep 1e-5 - -#comm_style tiled -fix 3 all balance 1000 1.03 shift xyz 10 1.03 -comm_modify cutoff 3.8 - -compute quat all property/atom quatw quati quatj quatk - -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}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz -dump out all custom 1000 out.${number}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz -dump out all custom 1000 out.1.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz -dump_modify out sort id -dump_modify out format line "%d %d %d %22.15le %22.15le %22.15le %d %d %d %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le" - -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 = 2.9560004 - ghost atom cutoff = 3.8 - binsize = 1.4780002, bins = 28 28 28 - 4 neighbor lists, perpetual/occasional/extra = 4 0 0 - (1) pair oxdna/excv, perpetual - attributes: half, newton off - pair build: half/bin/newtoff - stencil: full/bin/3d - bin: standard - (2) pair oxdna/hbond, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (3) pair oxdna/xstk, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (4) pair oxdna/coaxstk, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none -0 ekin = 1.10853632272819 | erot = 2.81573649976629 | epot = -13.0576219534369 | etot = -9.13334913094246 -Per MPI rank memory allocation (min/avg/max) = 9.199 | 9.199 | 9.199 Mbytes -Step Temp E_pair E_mol TotEng Press Volume - 0 0.082113802 -1.3488546 0.043092397 -1.1949086 -4.6816211e-05 64000 -1000 ekin = 1.08024346604046 | erot = 2.90873406534668 | epot = -13.1223266626202 | etot = -9.13334913123307 -2000 ekin = 1.05028450914437 | erot = 2.98006324808558 | epot = -13.1636968886591 | etot = -9.13334913142915 -3000 ekin = 1.01964458529397 | erot = 3.02592193798632 | epot = -13.1789156547658 | etot = -9.13334913148547 -4000 ekin = 0.989515033089539 | erot = 3.04428486059471 | epot = -13.1671490250724 | etot = -9.13334913138813 -5000 ekin = 0.961283929687833 | erot = 3.03510855539557 | epot = -13.1297416162282 | etot = -9.13334913114481 -6000 ekin = 0.936412193404256 | erot = 3.00022299571975 | epot = -13.0699843199583 | etot = -9.13334913083425 -7000 ekin = 0.916233699107968 | erot = 2.9427713444016 | epot = -12.9923541739966 | etot = -9.13334913048708 -8000 ekin = 0.901760662506268 | erot = 2.86671228744165 | epot = -12.9018220800865 | etot = -9.13334913013859 -9000 ekin = 0.893571390067879 | erot = 2.77649686780605 | epot = -12.8034173876806 | etot = -9.13334912980667 -10000 ekin = 0.891805685056846 | erot = 2.67686855006734 | epot = -12.7020233645916 | etot = -9.13334912946739 -11000 ekin = 0.896243557993589 | erot = 2.57266042063119 | epot = -12.6022531078194 | etot = -9.13334912919466 -12000 ekin = 0.906416039154817 | erot = 2.46827537271556 | epot = -12.5080405408347 | etot = -9.13334912896435 -13000 ekin = 0.921704091778491 | erot = 2.36760645470833 | epot = -12.4226596752787 | etot = -9.13334912879189 -14000 ekin = 0.941405275130078 | erot = 2.27374941641176 | epot = -12.3485038202328 | etot = -9.13334912869101 -15000 ekin = 0.964770892951775 | erot = 2.18876720165113 | epot = -12.2868872232635 | etot = -9.13334912866062 -16000 ekin = 0.991029016801086 | erot = 2.11380018376645 | epot = -12.2381783292304 | etot = -9.13334912866289 -17000 ekin = 1.01940907375712 | erot = 2.04893605182118 | epot = -12.2016942543555 | etot = -9.13334912877717 -18000 ekin = 1.04917923728265 | erot = 1.99335017578101 | epot = -12.1758785419805 | etot = -9.1333491289168 -19000 ekin = 1.07969247848165 | erot = 1.9456993336297 | epot = -12.158740941176 | etot = -9.1333491290647 -20000 ekin = 1.11043268152286 | erot = 1.90411175657083 | epot = -12.1478935672812 | etot = -9.13334912918749 -21000 ekin = 1.14104909735583 | erot = 1.8669588297925 | epot = -12.1413570564146 | etot = -9.13334912926631 -22000 ekin = 1.17136821848099 | erot = 1.83313674901904 | epot = -12.137854096792 | etot = -9.13334912929197 -23000 ekin = 1.20137634097693 | erot = 1.80222523558985 | epot = -12.1369507058331 | etot = -9.13334912926636 -24000 ekin = 1.23117249622899 | erot = 1.77451266102195 | epot = -12.1390342864515 | etot = -9.13334912920057 -25000 ekin = 1.26089526640644 | erot = 1.75088411697598 | epot = -12.1451285124969 | etot = -9.13334912911446 -26000 ekin = 1.29063712254632 | erot = 1.73259428379509 | epot = -12.1565805353676 | etot = -9.13334912902614 -27000 ekin = 1.32035987087029 | erot = 1.72114061671178 | epot = -12.174849616541 | etot = -9.13334912895896 -28000 ekin = 1.34980460658797 | erot = 1.71795709927858 | epot = -12.2011108348018 | etot = -9.13334912893528 -29000 ekin = 1.37841624051162 | erot = 1.72414013785742 | epot = -12.2359055073442 | etot = -9.13334912897515 -30000 ekin = 1.40529015727354 | erot = 1.7401965663967 | epot = -12.2788358527639 | etot = -9.13334912909364 -31000 ekin = 1.42915801743398 | erot = 1.76583252336952 | epot = -12.3283396701001 | etot = -9.13334912929657 -32000 ekin = 1.44843712560542 | erot = 1.79982181745343 | epot = -12.381608072634 | etot = -9.13334912957512 -33000 ekin = 1.4613690466868 | erot = 1.84000474140075 | epot = -12.4347229179884 | etot = -9.13334912990085 -34000 ekin = 1.46625940785515 | erot = 1.8834645985662 | epot = -12.4830731366474 | etot = -9.13334913022609 -35000 ekin = 1.46179739484306 | erot = 1.92688889524941 | epot = -12.5220354205852 | etot = -9.1333491304927 -36000 ekin = 1.44738855724075 | erot = 1.96705754746497 | epot = -12.5477952353504 | etot = -9.13334913064463 -37000 ekin = 1.42340054468548 | erot = 2.00129614949928 | epot = -12.5580458249024 | etot = -9.13334913071763 -38000 ekin = 1.39122781542979 | erot = 2.02761655303766 | epot = -12.5521934990546 | etot = -9.13334913058718 -39000 ekin = 1.35313842096815 | erot = 2.04547852103605 | epot = -12.5319660723435 | etot = -9.13334913033932 -40000 ekin = 1.3119358769936 | erot = 2.05554364627561 | epot = -12.5008286533154 | etot = -9.13334913004622 -41000 ekin = 1.27054093924541 | erot = 2.05894429581373 | epot = -12.4628343648331 | etot = -9.13334912977395 -42000 ekin = 1.23161000992325 | erot = 2.0569489325571 | epot = -12.4219080720068 | etot = -9.13334912952641 -43000 ekin = 1.19723969759492 | erot = 2.0508575807566 | epot = -12.3814464076994 | etot = -9.13334912934792 -44000 ekin = 1.16880185863997 | erot = 2.0417223836063 | epot = -12.3438733714903 | etot = -9.13334912924402 -45000 ekin = 1.14690787175718 | erot = 2.03029950061776 | epot = -12.3105565015798 | etot = -9.13334912920486 -46000 ekin = 1.13147919636051 | erot = 2.01712256175378 | epot = -12.2819508873242 | etot = -9.13334912920993 -47000 ekin = 1.12189300492721 | erot = 2.00264798837262 | epot = -12.2578901225351 | etot = -9.13334912923523 -48000 ekin = 1.11716788112728 | erot = 1.98739120721199 | epot = -12.2379082176346 | etot = -9.13334912929533 -49000 ekin = 1.1161579479525 | erot = 1.9718736810838 | epot = -12.2213807583349 | etot = -9.13334912929863 -50000 ekin = 1.11772326336401 | erot = 1.95708534394633 | epot = -12.2081577365826 | etot = -9.13334912927228 -51000 ekin = 1.12084924497878 | erot = 1.94437394210225 | epot = -12.1985723162997 | etot = -9.1333491292187 -52000 ekin = 1.12470549785255 | erot = 1.93529800314878 | epot = -12.193352630151 | etot = -9.13334912914964 -53000 ekin = 1.12864556674978 | erot = 1.93145365271669 | epot = -12.1934483485498 | etot = -9.13334912908328 -54000 ekin = 1.13216113523089 | erot = 1.93430274875511 | epot = -12.1998130130121 | etot = -9.13334912902615 -55000 ekin = 1.13481106600234 | erot = 1.94490436967246 | epot = -12.2130645647022 | etot = -9.13334912902743 -56000 ekin = 1.13614343535815 | erot = 1.96361884590791 | epot = -12.2331114103531 | etot = -9.13334912908709 -57000 ekin = 1.1356317831128 | erot = 1.99002978527249 | epot = -12.2590106975985 | etot = -9.13334912921326 -58000 ekin = 1.13263976908242 | erot = 2.02286978616499 | epot = -12.2888586846526 | etot = -9.1333491294052 -59000 ekin = 1.1264242611343 | erot = 2.0600441344171 | epot = -12.3198175252029 | etot = -9.13334912965145 -60000 ekin = 1.11618536041532 | erot = 2.09876774945548 | epot = -12.3483022398005 | etot = -9.13334912992969 -61000 ekin = 1.10116810417865 | erot = 2.13581434618271 | epot = -12.3703315805684 | etot = -9.13334913020702 -62000 ekin = 1.08081637521803 | erot = 2.16786879318304 | epot = -12.3820342988433 | etot = -9.13334913044225 -63000 ekin = 1.0549701442815 | erot = 2.19194503254439 | epot = -12.3802643074576 | etot = -9.13334913063172 -64000 ekin = 1.02408601603158 | erot = 2.20562384873134 | epot = -12.363058995418 | etot = -9.13334913065512 -65000 ekin = 0.989434415807708 | erot = 2.20769180278661 | epot = -12.3304753491252 | etot = -9.13334913053086 -66000 ekin = 0.953195593563862 | erot = 2.19842250482632 | epot = -12.2849672286539 | etot = -9.13334913026373 -67000 ekin = 0.918366365968225 | erot = 2.17942400884185 | epot = -12.2311395047049 | etot = -9.1333491298948 -68000 ekin = 0.888467814666231 | erot = 2.15321364358203 | epot = -12.1750305877201 | etot = -9.13334912947183 -69000 ekin = 0.867150037001581 | erot = 2.12288633704373 | epot = -12.1233855031208 | etot = -9.13334912907546 -70000 ekin = 0.857579951604692 | erot = 2.09151913845149 | epot = -12.082448218843 | etot = -9.13334912878685 -71000 ekin = 0.861815425267398 | erot = 2.06157004239557 | epot = -12.0567345963619 | etot = -9.1333491286989 -72000 ekin = 0.880191815685381 | erot = 2.03435275439358 | epot = -12.0478936988731 | etot = -9.13334912879414 -73000 ekin = 0.911201453876584 | erot = 2.00982694750394 | epot = -12.0543775304379 | etot = -9.13334912905734 -74000 ekin = 0.951849895585041 | erot = 1.9868541827262 | epot = -12.0720532077345 | etot = -9.13334912942327 -75000 ekin = 0.99815100864117 | erot = 1.96362530027599 | epot = -12.0951254387264 | etot = -9.13334912980919 -76000 ekin = 1.04581734271588 | erot = 1.93821700241353 | epot = -12.117383475267 | etot = -9.13334913013757 -77000 ekin = 1.09091996835703 | erot = 1.90910715282285 | epot = -12.1333762515352 | etot = -9.13334913035536 -78000 ekin = 1.1303763192792 | erot = 1.87551578135385 | epot = -12.1392412310751 | etot = -9.13334913044201 -79000 ekin = 1.16219588597788 | erot = 1.83750580183261 | epot = -12.1330508182184 | etot = -9.13334913040788 -80000 ekin = 1.18548972632236 | erot = 1.7958594266999 | epot = -12.1146982833063 | etot = -9.13334913028402 -81000 ekin = 1.2003060571896 | erot = 1.7518136593975 | epot = -12.0854688466957 | etot = -9.13334913010857 -82000 ekin = 1.20737786492201 | erot = 1.70676694760222 | epot = -12.047493942439 | etot = -9.13334912991478 -83000 ekin = 1.20786051402077 | erot = 1.66205278152633 | epot = -12.0032624252717 | etot = -9.13334912972465 -84000 ekin = 1.2031099157248 | erot = 1.61882913247322 | epot = -11.9552881777461 | etot = -9.13334912954807 -85000 ekin = 1.19452073297168 | erot = 1.57808043002419 | epot = -11.905950292382 | etot = -9.13334912938609 -86000 ekin = 1.1834210068256 | erot = 1.54069268896236 | epot = -11.8574628250235 | etot = -9.13334912923555 -87000 ekin = 1.17100858957346 | erot = 1.50755090689516 | epot = -11.8119086255617 | etot = -9.13334912909308 -88000 ekin = 1.15831377551682 | erot = 1.47961680456717 | epot = -11.7712797090416 | etot = -9.13334912895765 -89000 ekin = 1.14617682817399 | erot = 1.45796378128887 | epot = -11.7374897382937 | etot = -9.13334912883082 -90000 ekin = 1.1352344796942 | erot = 1.44376438030019 | epot = -11.7123479887108 | etot = -9.13334912871639 -91000 ekin = 1.12591345720549 | erot = 1.4382377250094 | epot = -11.6975003108345 | etot = -9.13334912861963 -92000 ekin = 1.11843099489285 | erot = 1.44256930748509 | epot = -11.6943494309244 | etot = -9.13334912854647 -93000 ekin = 1.11280329634815 | erot = 1.45781524814476 | epot = -11.7039676729951 | etot = -9.13334912850217 -94000 ekin = 1.1088620912734 | erot = 1.48480045701867 | epot = -11.7270116767841 | etot = -9.13334912849204 -95000 ekin = 1.10627886010341 | erot = 1.52396220647534 | epot = -11.7635901951105 | etot = -9.1333491285317 -96000 ekin = 1.10459509814424 | erot = 1.57519859223417 | epot = -11.8131428189843 | etot = -9.13334912860592 -97000 ekin = 1.10325943769906 | erot = 1.63800664193794 | epot = -11.8746152083616 | etot = -9.13334912872458 -98000 ekin = 1.10166959581646 | erot = 1.71130689804965 | epot = -11.9463256227537 | etot = -9.13334912888763 -99000 ekin = 1.09921849385163 | erot = 1.79339905630357 | epot = -12.025966679247 | etot = -9.13334912909177 -100000 ekin = 1.09534596880106 | erot = 1.88196872528567 | epot = -12.110663823416 | etot = -9.13334912932925 -101000 ekin = 1.08959720755117 | erot = 1.9741561693145 | epot = -12.1971025064518 | etot = -9.13334912958617 -102000 ekin = 1.08168751154815 | erot = 2.06670282185174 | epot = -12.2817394632424 | etot = -9.13334912984251 -103000 ekin = 1.07156932342314 | erot = 2.1561819250806 | epot = -12.3611003785771 | etot = -9.13334913007335 -104000 ekin = 1.05949237996071 | erot = 2.23930158373566 | epot = -12.4321430939484 | etot = -9.13334913025202 -105000 ekin = 1.04604342224876 | erot = 2.31323902285848 | epot = -12.4926315754929 | etot = -9.13334913038569 -106000 ekin = 1.03224316318559 | erot = 2.37579242095986 | epot = -12.5413847145642 | etot = -9.13334913041873 -107000 ekin = 1.01951120148931 | erot = 2.4258560374057 | epot = -12.5787163692801 | etot = -9.13334913038512 -108000 ekin = 1.00875017477207 | erot = 2.46348952984498 | epot = -12.6055888348734 | etot = -9.13334913025635 -109000 ekin = 1.00109573552394 | erot = 2.48980806114977 | epot = -12.6242529267277 | etot = -9.13334913005403 -110000 ekin = 0.997931591358088 | erot = 2.5067391861081 | epot = -12.6380199072774 | etot = -9.13334912981123 -111000 ekin = 1.00076792351317 | erot = 2.51665915373057 | epot = -12.6507762068075 | etot = -9.13334912956375 -112000 ekin = 1.01109610479921 | erot = 2.52200701599672 | epot = -12.666452250139 | etot = -9.13334912934309 -113000 ekin = 1.03019016817876 | erot = 2.52496101252908 | epot = -12.6885003099862 | etot = -9.13334912927831 -114000 ekin = 1.05821017520619 | erot = 2.52722573627543 | epot = -12.7187850407016 | etot = -9.13334912922002 -115000 ekin = 1.09472530400134 | erot = 2.53003930448858 | epot = -12.7581137377194 | etot = -9.13334912922944 -116000 ekin = 1.13884650903324 | erot = 2.5341483243048 | epot = -12.806343962644 | etot = -9.13334912930592 -117000 ekin = 1.18909444999475 | erot = 2.53980839277165 | epot = -12.862251972215 | etot = -9.13334912944864 -118000 ekin = 1.24341490970464 | erot = 2.54678348242668 | epot = -12.923547521787 | etot = -9.13334912965564 -119000 ekin = 1.29923662064181 | erot = 2.55432909401041 | epot = -12.9869148445731 | etot = -9.13334912992093 -120000 ekin = 1.35358959215635 | erot = 2.56118615921826 | epot = -13.0481248816038 | etot = -9.13334913022922 -121000 ekin = 1.40329803815439 | erot = 2.56563135861683 | epot = -13.1022785273255 | etot = -9.1333491305543 -122000 ekin = 1.445246921966 | erot = 2.56562448409245 | epot = -13.1442205369173 | etot = -9.1333491308589 -123000 ekin = 1.47669540804816 | erot = 2.55906317998218 | epot = -13.169107719131 | etot = -9.13334913110063 -124000 ekin = 1.49558302658146 | erot = 2.5441110594373 | epot = -13.1730432172611 | etot = -9.13334913124231 -125000 ekin = 1.50076122489725 | erot = 2.51952798471315 | epot = -13.1536383408711 | etot = -9.13334913126073 -126000 ekin = 1.492147286847 | erot = 2.48515933103523 | epot = -13.1106557490372 | etot = -9.13334913115495 -127000 ekin = 1.47053410713945 | erot = 2.4417448007513 | epot = -13.0456280388473 | etot = -9.13334913095659 -128000 ekin = 1.43743445323496 | erot = 2.39059049317552 | epot = -12.9613740770757 | etot = -9.13334913066523 -129000 ekin = 1.39501109707047 | erot = 2.33380120125823 | epot = -12.8621614286434 | etot = -9.13334913031469 -130000 ekin = 1.34584042016749 | erot = 2.27401545397179 | epot = -12.7532050040791 | etot = -9.13334912993986 -131000 ekin = 1.2926893078659 | erot = 2.21410134111226 | epot = -12.6401397785506 | etot = -9.13334912957246 -132000 ekin = 1.23832315616827 | erot = 2.15686384200888 | epot = -12.5285361274153 | etot = -9.13334912923812 -133000 ekin = 1.18535267681206 | erot = 2.10479906741761 | epot = -12.4235008731851 | etot = -9.13334912895546 -134000 ekin = 1.13612155562826 | erot = 2.05991346428631 | epot = -12.3293841486505 | etot = -9.13334912873589 -135000 ekin = 1.0926326232607 | erot = 2.02360952444368 | epot = -12.2495912762905 | etot = -9.13334912858609 -136000 ekin = 1.05650575788368 | erot = 1.99662030668685 | epot = -12.1864751930781 | etot = -9.13334912850755 -137000 ekin = 1.02895878679479 | erot = 1.97899212834889 | epot = -12.1413000436434 | etot = -9.13334912849973 -138000 ekin = 1.01080388995871 | erot = 1.97013512172236 | epot = -12.1142881402333 | etot = -9.13334912855227 -139000 ekin = 1.0024545939537 | erot = 1.96888144460879 | epot = -12.1046851672404 | etot = -9.13334912867795 -140000 ekin = 1.00393780740642 | erot = 1.97333010973457 | epot = -12.1106170460029 | etot = -9.13334912886192 -141000 ekin = 1.01490973367055 | erot = 1.981045309448 | epot = -12.1293041722138 | etot = -9.1333491290952 -142000 ekin = 1.03468044934438 | erot = 1.98917872502441 | epot = -12.1572083037337 | etot = -9.13334912936491 -143000 ekin = 1.06225104646194 | erot = 1.99463134790794 | epot = -12.1902315240233 | etot = -9.13334912965338 -144000 ekin = 1.09636709127268 | erot = 1.99441220318412 | epot = -12.2241284243805 | etot = -9.13334912992373 -145000 ekin = 1.13559045362138 | erot = 1.98572590466025 | epot = -12.2546654884644 | etot = -9.13334913018274 -146000 ekin = 1.17838854122105 | erot = 1.96612892354279 | epot = -12.2778665951536 | etot = -9.1333491303898 -147000 ekin = 1.22300699749193 | erot = 1.93405129395002 | epot = -12.290407421963 | etot = -9.1333491305211 -148000 ekin = 1.2678567786303 | erot = 1.8889162135087 | epot = -12.2901221226999 | etot = -9.13334913056086 -149000 ekin = 1.3117055148731 | erot = 1.83123494690898 | epot = -12.2762895922886 | etot = -9.13334913050653 -150000 ekin = 1.35361858091208 | erot = 1.76263607509641 | epot = -12.2496037863729 | etot = -9.1333491303644 -151000 ekin = 1.39299848911435 | erot = 1.68572491420636 | epot = -12.2120725334744 | etot = -9.13334913015369 -152000 ekin = 1.42958376961917 | erot = 1.60381549112361 | epot = -12.1667483906421 | etot = -9.13334912989933 -153000 ekin = 1.46340801747597 | erot = 1.52060159601932 | epot = -12.1173587431246 | etot = -9.13334912962934 -154000 ekin = 1.49472650224563 | erot = 1.43981503875286 | epot = -12.0678906703689 | etot = -9.13334912937042 -155000 ekin = 1.52392161825078 | erot = 1.36491657683223 | epot = -12.0221873242284 | etot = -9.13334912914537 -156000 ekin = 1.55140022159552 | erot = 1.29884972381827 | epot = -11.9835990743854 | etot = -9.13334912897165 -157000 ekin = 1.57749707056581 | erot = 1.24387068637226 | epot = -11.9547168857972 | etot = -9.13334912885911 -158000 ekin = 1.60239506185774 | erot = 1.20145363967813 | epot = -11.9371978303523 | etot = -9.13334912881643 -159000 ekin = 1.62604462003774 | erot = 1.17226436760495 | epot = -11.9316581164847 | etot = -9.13334912884197 -160000 ekin = 1.64813303486531 | erot = 1.15619534708311 | epot = -11.9376775108796 | etot = -9.1333491289312 -161000 ekin = 1.66807327612962 | erot = 1.15245312716187 | epot = -11.9538755323658 | etot = -9.1333491290743 -162000 ekin = 1.68501875283037 | erot = 1.159694715128 | epot = -11.9780625972156 | etot = -9.13334912925725 -163000 ekin = 1.69790620824652 | erot = 1.17620989126099 | epot = -12.0074652289689 | etot = -9.13334912946138 -164000 ekin = 1.70552711798371 | erot = 1.20014309389824 | epot = -12.0390193415463 | etot = -9.13334912966436 -165000 ekin = 1.70662691809321 | erot = 1.22974121417715 | epot = -12.0697172621122 | etot = -9.13334912984189 -166000 ekin = 1.70002908026819 | erot = 1.26360423252405 | epot = -12.0969824427627 | etot = -9.13334912997049 -167000 ekin = 1.68477683955853 | erot = 1.30090518403758 | epot = -12.1190311536263 | etot = -9.13334913003015 -168000 ekin = 1.66027923283156 | erot = 1.34154370359067 | epot = -12.1351720664304 | etot = -9.13334913000821 -169000 ekin = 1.62644124957699 | erot = 1.38619810991388 | epot = -12.1459884893937 | etot = -9.13334912990282 -170000 ekin = 1.58375251890748 | erot = 1.43625221626181 | epot = -12.1533538648945 | etot = -9.13334912972517 -171000 ekin = 1.53331003043903 | erot = 1.49359459893396 | epot = -12.1602537588719 | etot = -9.13334912949887 -172000 ekin = 1.47676106161383 | erot = 1.56031583407029 | epot = -12.1704260249397 | etot = -9.13334912925555 -173000 ekin = 1.41695754705511 | erot = 1.63848249765397 | epot = -12.1887891730442 | etot = -9.13334912833508 -174000 ekin = 1.35937684304471 | erot = 1.72968793645222 | epot = -12.2224139078249 | etot = -9.13334912832797 -175000 ekin = 1.30537540818802 | erot = 1.83369980102243 | epot = -12.2724243375749 | etot = -9.13334912836449 -176000 ekin = 1.25571357800298 | erot = 1.94952726339927 | epot = -12.3385899698485 | etot = -9.13334912844629 -177000 ekin = 1.21104692225309 | erot = 2.07558802224364 | epot = -12.4199840730636 | etot = -9.1333491285669 -178000 ekin = 1.17189512057036 | erot = 2.2097607957462 | epot = -12.5150050450636 | etot = -9.13334912874707 -179000 ekin = 1.13864315857374 | erot = 2.34949890132865 | epot = -12.6214911888111 | etot = -9.13334912890866 -180000 ekin = 1.11156621835598 | erot = 2.4923400853998 | epot = -12.7372554328242 | etot = -9.13334912906842 -181000 ekin = 1.0908716761359 | erot = 2.63567357536115 | epot = -12.8598943807494 | etot = -9.13334912925236 -182000 ekin = 1.07675226579844 | erot = 2.77693577183306 | epot = -12.9870371670188 | etot = -9.13334912938731 -183000 ekin = 1.06942294234155 | erot = 2.91405263083415 | epot = -13.1168247026758 | etot = -9.13334912950007 -184000 ekin = 1.0691348870584 | erot = 3.04520163111632 | epot = -13.2476856477696 | etot = -9.13334912959489 -185000 ekin = 1.0761434592279 | erot = 3.16875772929896 | epot = -13.378250318212 | etot = -9.13334912968513 -186000 ekin = 1.09060563376748 | erot = 3.28317984154828 | epot = -13.5071346051097 | etot = -9.13334912979392 -187000 ekin = 1.11239929858147 | erot = 3.38683780589062 | epot = -13.6325862344239 | etot = -9.13334912995184 -188000 ekin = 1.1408883756264 | erot = 3.47780595660488 | epot = -13.7520434624192 | etot = -9.13334913018788 -189000 ekin = 1.17469755695846 | erot = 3.55369218298226 | epot = -13.8617388704564 | etot = -9.13334913051572 -190000 ekin = 1.21158961983337 | erot = 3.61161008256056 | epot = -13.9565488333127 | etot = -9.13334913091872 -191000 ekin = 1.24837558083726 | erot = 3.64780345127543 | epot = -14.0295281634881 | etot = -9.13334913137539 -192000 ekin = 1.28102311682962 | erot = 3.65810395428988 | epot = -14.0724762027871 | etot = -9.13334913166757 -193000 ekin = 1.30598320816986 | erot = 3.64139295006496 | epot = -14.0807252900249 | etot = -9.13334913179008 -194000 ekin = 1.32049648836633 | erot = 3.59844552363043 | epot = -14.0522911436922 | etot = -9.13334913169544 -195000 ekin = 1.32298604774291 | erot = 3.53212928134959 | epot = -13.9884644604293 | etot = -9.1333491313368 -196000 ekin = 1.31323645162591 | erot = 3.44751612705322 | epot = -13.8941017095235 | etot = -9.13334913084437 -197000 ekin = 1.2922893469817 | erot = 3.35072340322515 | epot = -13.7763618804991 | etot = -9.13334913029223 -198000 ekin = 1.2621263378666 | erot = 3.24789114382012 | epot = -13.6433666114233 | etot = -9.13334912973653 -199000 ekin = 1.22527047461745 | erot = 3.14483705467225 | epot = -13.5034566585633 | etot = -9.13334912927362 -200000 ekin = 1.18441799207266 | erot = 3.0459424596301 | epot = -13.3637095806219 | etot = -9.13334912891918 -201000 ekin = 1.14216630511974 | erot = 2.95390025492367 | epot = -13.2294156887273 | etot = -9.13334912868395 -202000 ekin = 1.10084220211772 | erot = 2.86987712396355 | epot = -13.1040684546435 | etot = -9.13334912856227 -203000 ekin = 1.06240856569037 | erot = 2.79366067226837 | epot = -12.9894183664998 | etot = -9.13334912854109 -204000 ekin = 1.02841768821243 | erot = 2.72389144275518 | epot = -12.885658259572 | etot = -9.1333491286044 -205000 ekin = 0.999988405220968 | erot = 2.65832732458324 | epot = -12.791664858539 | etot = -9.13334912873479 -206000 ekin = 0.97779962122531 | erot = 2.59412391514203 | epot = -12.7052726652799 | etot = -9.13334912891257 -207000 ekin = 0.962105653965551 | erot = 2.52813792126136 | epot = -12.6235927043399 | etot = -9.13334912911301 -208000 ekin = 0.952783648018979 | erot = 2.45726642892335 | epot = -12.5433992062488 | etot = -9.13334912930652 -209000 ekin = 0.949416945748643 | erot = 2.37882137049751 | epot = -12.4615874457068 | etot = -9.13334912946065 -210000 ekin = 0.951402263215311 | erot = 2.29090939419261 | epot = -12.3756607869545 | etot = -9.1333491295466 -211000 ekin = 0.95805195207769 | erot = 2.19275562021934 | epot = -12.284156701844 | etot = -9.13334912954697 -212000 ekin = 0.96865966770056 | erot = 2.08489619855888 | epot = -12.1869049957201 | etot = -9.13334912946064 -213000 ekin = 0.982515908120043 | erot = 1.96918422281076 | epot = -12.0850492602329 | etot = -9.13334912930206 -214000 ekin = 0.998888701919842 | erot = 1.84860041862008 | epot = -11.980838249636 | etot = -9.1333491290961 -215000 ekin = 1.01700134912577 | erot = 1.7269089749226 | epot = -11.8772594529197 | etot = -9.13334912887134 -216000 ekin = 1.03603050122463 | erot = 1.60822693577909 | epot = -11.777606565659 | etot = -9.13334912865524 -217000 ekin = 1.05512477228481 | erot = 1.49657917533873 | epot = -11.6850530760954 | etot = -9.13334912847187 -218000 ekin = 1.07342860744196 | erot = 1.39550092670247 | epot = -11.602278662484 | etot = -9.13334912833954 -219000 ekin = 1.09009860355589 | erot = 1.3077352195161 | epot = -11.5311829513411 | etot = -9.13334912826914 -220000 ekin = 1.10431207607363 | erot = 1.23505496062928 | epot = -11.4727161649659 | etot = -9.133349128263 -221000 ekin = 1.11527717993061 | erot = 1.17821867809278 | epot = -11.4268449863379 | etot = -9.13334912831453 -222000 ekin = 1.12225437592987 | erot = 1.13704823944161 | epot = -11.3926517437815 | etot = -9.13334912841006 -223000 ekin = 1.12459297621425 | erot = 1.11060060825111 | epot = -11.3685427129972 | etot = -9.13334912853179 -224000 ekin = 1.12177911879631 | erot = 1.0973962554392 | epot = -11.352524502896 | etot = -9.13334912866047 -225000 ekin = 1.11348637905768 | erot = 1.09566402531922 | epot = -11.3424995331557 | etot = -9.13334912877881 -226000 ekin = 1.09961800000719 | erot = 1.10360909760931 | epot = -11.336576226485 | etot = -9.13334912886849 -227000 ekin = 1.08033165066233 | erot = 1.11952730043393 | epot = -11.3332080800317 | etot = -9.13334912893547 -228000 ekin = 1.05604602872796 | erot = 1.14187865421847 | epot = -11.3312738119169 | etot = -9.13334912897043 -229000 ekin = 1.02742418663523 | erot = 1.16938489301661 | epot = -11.3301582086283 | etot = -9.13334912897648 -230000 ekin = 0.995339184991744 | erot = 1.20102048198601 | epot = -11.3297087959367 | etot = -9.1333491289589 -231000 ekin = 0.960829492708849 | erot = 1.23597735762291 | epot = -11.3301559792542 | etot = -9.13334912892242 -232000 ekin = 0.925050432735381 | erot = 1.27360958612375 | epot = -11.3320091477352 | etot = -9.13334912887609 -233000 ekin = 0.889225435959855 | erot = 1.31337910210623 | epot = -11.3359536668891 | etot = -9.13334912882302 -234000 ekin = 0.854600006628786 | erot = 1.35483402381913 | epot = -11.3427831592146 | etot = -9.13334912876667 -235000 ekin = 0.822390924845215 | erot = 1.3975743001583 | epot = -11.3533143537191 | etot = -9.13334912871561 -236000 ekin = 0.793732848711805 | erot = 1.44121433399063 | epot = -11.3682963113761 | etot = -9.13334912867363 -237000 ekin = 0.769632191219349 | erot = 1.48535644446062 | epot = -11.3883377643262 | etot = -9.13334912864621 -238000 ekin = 0.750918993365892 | erot = 1.52956143549207 | epot = -11.4138295574954 | etot = -9.13334912863744 -239000 ekin = 0.738206267496996 | erot = 1.57333361162144 | epot = -11.4448890077674 | etot = -9.13334912864894 -240000 ekin = 0.731862193743759 | erot = 1.61613149974219 | epot = -11.4813428221651 | etot = -9.13334912867916 -241000 ekin = 0.731999328001761 | erot = 1.65741090456851 | epot = -11.522759361293 | etot = -9.13334912872275 -242000 ekin = 0.738482620157007 | erot = 1.69669130986299 | epot = -11.5685230587937 | etot = -9.13334912877373 -243000 ekin = 0.750955042325049 | erot = 1.73364929482313 | epot = -11.6179534659678 | etot = -9.13334912881964 -244000 ekin = 0.768877080466256 | erot = 1.7682236027561 | epot = -11.6704498120765 | etot = -9.13334912885413 -245000 ekin = 0.791573929294277 | erot = 1.8006804512131 | epot = -11.7256035093788 | etot = -9.13334912887145 -246000 ekin = 0.818282914271192 | erot = 1.83164107445171 | epot = -11.7832731175935 | etot = -9.13334912887059 -247000 ekin = 0.848193621601337 | erot = 1.86205096555236 | epot = -11.8435937160095 | etot = -9.13334912885584 -248000 ekin = 0.880474358635153 | erot = 1.89308546777788 | epot = -11.9069089552495 | etot = -9.13334912883646 -249000 ekin = 0.914280881218948 | erot = 1.92599713223883 | epot = -11.9736271422837 | etot = -9.13334912882589 -250000 ekin = 0.948746730716193 | erot = 1.96192054843726 | epot = -12.0440164079936 | etot = -9.13334912884018 -251000 ekin = 0.982959063854097 | erot = 2.00165977259901 | epot = -12.117967965348 | etot = -9.13334912889492 -252000 ekin = 1.01592948249834 | erot = 2.04549252396365 | epot = -12.1947711354631 | etot = -9.13334912900107 -253000 ekin = 1.04657777483967 | erot = 2.09303441305961 | epot = -12.2729613170592 | etot = -9.13334912915988 -254000 ekin = 1.07373541755064 | erot = 2.14319803018447 | epot = -12.3502825770981 | etot = -9.13334912936302 -255000 ekin = 1.09620163163021 | erot = 2.19430966720544 | epot = -12.4238604284173 | etot = -9.13334912958161 -256000 ekin = 1.11287206428147 | erot = 2.24438579427432 | epot = -12.4906069883386 | etot = -9.13334912978282 -257000 ekin = 1.12287782510627 | erot = 2.29146665865402 | epot = -12.5476936136917 | etot = -9.13334912993145 -258000 ekin = 1.1257229350027 | erot = 2.33396623628263 | epot = -12.5930383012894 | etot = -9.13334913000407 -259000 ekin = 1.12139026023651 | erot = 2.37095948468542 | epot = -12.6256988749108 | etot = -9.13334912998886 -260000 ekin = 1.11036122819336 | erot = 2.40229658115378 | epot = -12.6460069392473 | etot = -9.13334912990019 -261000 ekin = 1.09354805445089 | erot = 2.42847877902912 | epot = -12.6553759632423 | etot = -9.13334912976232 -262000 ekin = 1.07216031825802 | erot = 2.45046938603017 | epot = -12.6559788338922 | etot = -9.13334912960406 -263000 ekin = 1.0475436871831 | erot = 2.46943297797184 | epot = -12.6503257946118 | etot = -9.13334912945687 -264000 ekin = 1.02102495133846 | erot = 2.48647844637136 | epot = -12.6408525270502 | etot = -9.13334912934037 -265000 ekin = 0.993788783443776 | erot = 2.50247063136386 | epot = -12.6296085440766 | etot = -9.133349129269 -266000 ekin = 0.966800247930049 | erot = 2.51790683905006 | epot = -12.6180562162301 | etot = -9.13334912924995 -267000 ekin = 0.940784249459332 | erot = 2.53283827184806 | epot = -12.6069716505893 | etot = -9.13334912928195 -268000 ekin = 0.916272152394485 | erot = 2.54684612152499 | epot = -12.5964674032728 | etot = -9.13334912935337 -269000 ekin = 0.893722172477293 | erot = 2.55907244306945 | epot = -12.5861437450343 | etot = -9.13334912948759 -270000 ekin = 0.873709285128899 | erot = 2.56799722891213 | epot = -12.5750556436016 | etot = -9.13334912956054 -271000 ekin = 0.857156433251465 | erot = 2.57226369508347 | epot = -12.5627692579077 | etot = -9.13334912957277 -272000 ekin = 0.845541083723895 | erot = 2.57096110909448 | epot = -12.5498513223266 | etot = -9.13334912950826 -273000 ekin = 0.840983736969595 | erot = 2.56364270819374 | epot = -12.5379755745175 | etot = -9.13334912935415 -274000 ekin = 0.846103061110329 | erot = 2.5505449718359 | epot = -12.5299971620895 | etot = -9.13334912914328 -275000 ekin = 0.8635707412448 | erot = 2.53260377851052 | epot = -12.5295236486813 | etot = -9.13334912892599 -276000 ekin = 0.895419299415128 | erot = 2.51114645014782 | epot = -12.5399148783706 | etot = -9.13334912880768 -277000 ekin = 0.942302359418684 | erot = 2.48734970425694 | epot = -12.5630011925123 | etot = -9.13334912883671 -278000 ekin = 1.00299069941579 | erot = 2.46199112036428 | epot = -12.59833094881 | etot = -9.13334912902996 -279000 ekin = 1.07434561589251 | erot = 2.43529774590787 | epot = -12.6429924911401 | etot = -9.13334912933968 -280000 ekin = 1.15182340984025 | erot = 2.40711596365544 | epot = -12.6922885031805 | etot = -9.1333491296848 -281000 ekin = 1.23030856581814 | erot = 2.3772696475126 | epot = -12.7409273433241 | etot = -9.13334912999334 -282000 ekin = 1.3048397487977 | erot = 2.34551973870795 | epot = -12.783708617699 | etot = -9.13334913019334 -283000 ekin = 1.37151257999445 | erot = 2.31231452819901 | epot = -12.8171762384384 | etot = -9.13334913024492 -284000 ekin = 1.42789685319388 | erot = 2.27901843146217 | epot = -12.8402644148118 | etot = -9.13334913015571 -285000 ekin = 1.47299679574469 | erot = 2.24762833985829 | epot = -12.8539742655641 | etot = -9.13334912996108 -286000 ekin = 1.50701906587704 | erot = 2.22050056283338 | epot = -12.8608687584217 | etot = -9.13334912971131 -287000 ekin = 1.53099472144769 | erot = 2.19999584806509 | epot = -12.8643396989723 | etot = -9.13334912945952 -288000 ekin = 1.5463644976888 | erot = 2.18811490987502 | epot = -12.867828536815 | etot = -9.13334912925118 -289000 ekin = 1.55461163491209 | erot = 2.18618804174359 | epot = -12.8741488057736 | etot = -9.1333491291179 -290000 ekin = 1.55699428674678 | erot = 2.19466879450596 | epot = -12.8850122103268 | etot = -9.13334912907411 -291000 ekin = 1.55439775255655 | erot = 2.21306131817982 | epot = -12.9008081998535 | etot = -9.13334912911716 -292000 ekin = 1.54729960240269 | erot = 2.23998314421976 | epot = -12.920631875854 | etot = -9.13334912923156 -293000 ekin = 1.53582108608416 | erot = 2.27333490842362 | epot = -12.9425051239026 | etot = -9.13334912939478 -294000 ekin = 1.51982864506192 | erot = 2.31049721096853 | epot = -12.9636749856261 | etot = -9.13334912959569 -295000 ekin = 1.4990515421335 | erot = 2.34851873983924 | epot = -12.9809194117666 | etot = -9.13334912979385 -296000 ekin = 1.47319364802825 | erot = 2.38443281021054 | epot = -12.990975588222 | etot = -9.13334912998318 -297000 ekin = 1.44203124546003 | erot = 2.41536854589925 | epot = -12.9907489215098 | etot = -9.13334913015052 -298000 ekin = 1.40549976702121 | erot = 2.43867409046074 | epot = -12.9775229877651 | etot = -9.13334913028317 -299000 ekin = 1.36377241662837 | erot = 2.45204871800424 | epot = -12.9491702650002 | etot = -9.13334913036758 -300000 ekin = 1.31732711912191 | erot = 2.45368408092553 | epot = -12.9043603304389 | etot = -9.13334913039146 -301000 ekin = 1.26699022414752 | erot = 2.44240353914579 | epot = -12.84274289364 | etot = -9.13334913034668 -302000 ekin = 1.21394210637188 | erot = 2.4177727859295 | epot = -12.7650640225334 | etot = -9.13334913023199 -303000 ekin = 1.15967414429359 | erot = 2.38015189683651 | epot = -12.6731751711848 | etot = -9.13334913005473 -304000 ekin = 1.10589726251319 | erot = 2.3306693961817 | epot = -12.5699157885247 | etot = -9.1333491298298 -305000 ekin = 1.05441504199283 | erot = 2.27111808933723 | epot = -12.4588822609067 | etot = -9.13334912957668 -306000 ekin = 1.00698421397173 | erot = 2.2037921851408 | epot = -12.3441255284281 | etot = -9.13334912931559 -307000 ekin = 0.965188337627791 | erot = 2.13129764385447 | epot = -12.229835110546 | etot = -9.13334912906376 -308000 ekin = 0.930345631944718 | erot = 2.05636814615618 | epot = -12.1200629069343 | etot = -9.13334912883336 -309000 ekin = 0.903461768093194 | erot = 1.98167791132931 | epot = -12.0184888080555 | etot = -9.13334912863296 -310000 ekin = 0.885228515008207 | erot = 1.9096787021164 | epot = -11.9282563455899 | etot = -9.13334912846534 -311000 ekin = 0.876047647700639 | erot = 1.84263812610115 | epot = -11.8520349021347 | etot = -9.1333491283329 -312000 ekin = 0.876068182199122 | erot = 1.78248869456952 | epot = -11.7919060050077 | etot = -9.13334912823909 -313000 ekin = 0.885223985969969 | erot = 1.7307289288228 | epot = -11.7493020429826 | etot = -9.13334912818982 -314000 ekin = 0.903258342515117 | erot = 1.68832066988407 | epot = -11.7249281405914 | etot = -9.13334912819223 -315000 ekin = 0.92973139171837 | erot = 1.65558558099762 | epot = -11.7186661009697 | etot = -9.13334912825367 -316000 ekin = 0.964013828970545 | erot = 1.63211973509071 | epot = -11.7294826924401 | etot = -9.13334912837886 -317000 ekin = 1.00527629211658 | erot = 1.61675326466501 | epot = -11.7553786853486 | etot = -9.133349128567 -318000 ekin = 1.05248736450112 | erot = 1.60758570940595 | epot = -11.7934222027158 | etot = -9.13334912880877 -319000 ekin = 1.10443332868111 | erot = 1.60212494474541 | epot = -11.8399074025113 | etot = -9.13334912908479 -320000 ekin = 1.15976924920803 | erot = 1.59754526105434 | epot = -11.8906636396275 | etot = -9.13334912936512 -321000 ekin = 1.21710352305647 | erot = 1.59105554518199 | epot = -11.9415081978524 | etot = -9.1333491296139 -322000 ekin = 1.27510751189443 | erot = 1.58033324923121 | epot = -11.9887898909205 | etot = -9.13334912979485 -323000 ekin = 1.33263084645681 | erot = 1.56394390937376 | epot = -12.0299238857109 | etot = -9.13334912988034 -324000 ekin = 1.38879590712182 | erot = 1.54164678485274 | epot = -12.0637918218341 | etot = -9.13334912985956 -325000 ekin = 1.44304623679676 | erot = 1.51450056885298 | epot = -12.0908959353913 | etot = -9.13334912974154 -326000 ekin = 1.49513435445649 | erot = 1.48473073066082 | epot = -12.1132142146708 | etot = -9.13334912955353 -327000 ekin = 1.54505065938314 | erot = 1.45538400860374 | epot = -12.1337837973217 | etot = -9.13334912933481 -328000 ekin = 1.59290981434222 | erot = 1.42984788209372 | epot = -12.1561068255641 | etot = -9.13334912912813 -329000 ekin = 1.63881860975595 | erot = 1.41133335467821 | epot = -12.1835010934066 | etot = -9.13334912897247 -330000 ekin = 1.68274896183067 | erot = 1.40240729591368 | epot = -12.2185053866423 | etot = -9.13334912889792 -331000 ekin = 1.72443467169541 | erot = 1.40463116342043 | epot = -12.2624149640398 | etot = -9.13334912892392 -332000 ekin = 1.76330533674306 | erot = 1.41833479327466 | epot = -12.3149892590748 | etot = -9.13334912905709 -333000 ekin = 1.79846823309272 | erot = 1.44253834966228 | epot = -12.3743557120448 | etot = -9.13334912928976 -334000 ekin = 1.82874900591091 | erot = 1.47503277033851 | epot = -12.4371309058479 | etot = -9.13334912959843 -335000 ekin = 1.85279616115815 | erot = 1.51263570197495 | epot = -12.4987809930766 | etot = -9.13334912994346 -336000 ekin = 1.86927630558769 | erot = 1.55160162438146 | epot = -12.5542270602388 | etot = -9.13334913026965 -337000 ekin = 1.87711735413928 | erot = 1.58820049773309 | epot = -12.5986669823879 | etot = -9.13334913051552 -338000 ekin = 1.8757484092316 | erot = 1.6193886872291 | epot = -12.6284862270853 | etot = -9.13334913062456 -339000 ekin = 1.86534866362714 | erot = 1.64338736517832 | epot = -12.6420851593669 | etot = -9.13334913056142 -340000 ekin = 1.84695798886988 | erot = 1.66009075059751 | epot = -12.6403978697905 | etot = -9.13334913032312 -341000 ekin = 1.82243969076644 | erot = 1.67114820362586 | epot = -12.6269370243339 | etot = -9.13334912994157 -342000 ekin = 1.79428655955874 | erot = 1.67969211618902 | epot = -12.6073278052238 | etot = -9.133349129476 -343000 ekin = 1.76531632972536 | erot = 1.68978090506872 | epot = -12.5884463637908 | etot = -9.1333491289967 -344000 ekin = 1.73833039739277 | erot = 1.70570000747006 | epot = -12.5773795334332 | etot = -9.13334912857035 -345000 ekin = 1.71580589060262 | erot = 1.73127559556322 | epot = -12.580430614415 | etot = -9.13334912824918 -346000 ekin = 1.69966353097581 | erot = 1.7693123493474 | epot = -12.6023250083908 | etot = -9.13334912806759 -347000 ekin = 1.69112042623267 | erot = 1.82120184302259 | epot = -12.6456713972998 | etot = -9.13334912804452 -348000 ekin = 1.69061396982738 | erot = 1.88669704033596 | epot = -12.7106601383503 | etot = -9.13334912818693 -349000 ekin = 1.69777681788179 | erot = 1.96382926866177 | epot = -12.7949552150348 | etot = -9.13334912849127 -350000 ekin = 1.71145115010227 | erot = 2.04895591402528 | epot = -12.8937561930704 | etot = -9.13334912894289 -351000 ekin = 1.72974629646146 | erot = 2.1369563691048 | epot = -13.0000517950767 | etot = -9.13334912951043 -352000 ekin = 1.75015893903906 | erot = 2.22162008456579 | epot = -13.1051281537452 | etot = -9.13334913014033 -353000 ekin = 1.76978034905526 | erot = 2.29627029645936 | epot = -13.1993997762715 | etot = -9.13334913075683 -354000 ekin = 1.78560210911934 | erot = 2.35462017023363 | epot = -13.2735714106202 | etot = -9.13334913126719 -355000 ekin = 1.79489785472827 | erot = 2.39176336004102 | epot = -13.3200103463511 | etot = -9.13334913158185 -356000 ekin = 1.79561393246587 | erot = 2.40509186859446 | epot = -13.3340549326997 | etot = -9.13334913163939 -357000 ekin = 1.78667091072642 | erot = 2.39487614134841 | epot = -13.3148961835033 | etot = -9.13334913142845 -358000 ekin = 1.76810167230534 | erot = 2.36429897994076 | epot = -13.2657497831712 | etot = -9.13334913092509 -359000 ekin = 1.74170569044722 | erot = 2.31907684809554 | epot = -13.1941316689282 | etot = -9.13334913038545 -360000 ekin = 1.70943632676221 | erot = 2.26611368397208 | epot = -13.1088991405415 | etot = -9.13334912980724 -361000 ekin = 1.6731500596548 | erot = 2.21234166615765 | epot = -13.0188408550993 | etot = -9.13334912928682 -362000 ekin = 1.634809940016 | erot = 2.16376887379865 | epot = -12.9319279427069 | etot = -9.13334912889222 -363000 ekin = 1.59622606057565 | erot = 2.12469986683786 | epot = -12.8542750560711 | etot = -9.13334912865763 -364000 ekin = 1.55890205833807 | erot = 2.09734631559797 | epot = -12.7895975025222 | etot = -9.13334912858612 -365000 ekin = 1.52397421076796 | erot = 2.08181308416692 | epot = -12.739136423592 | etot = -9.13334912865715 -366000 ekin = 1.49221260734036 | erot = 2.07639009796169 | epot = -12.7019518341359 | etot = -9.13334912883381 -367000 ekin = 1.46405952364985 | erot = 2.07805510122118 | epot = -12.6754637539441 | etot = -9.13334912907312 -368000 ekin = 1.43967726932424 | erot = 2.08307216057543 | epot = -12.656098559234 | etot = -9.13334912933437 -369000 ekin = 1.41899010811527 | erot = 2.08756917147217 | epot = -12.6399084091733 | etot = -9.13334912958585 -370000 ekin = 1.40171557356816 | erot = 2.08800173652823 | epot = -12.6230664399027 | etot = -9.1333491298063 -371000 ekin = 1.38739280854927 | erot = 2.08146226240579 | epot = -12.6022042009378 | etot = -9.1333491299827 -372000 ekin = 1.37542340308652 | erot = 2.0658519370229 | epot = -12.5746244702144 | etot = -9.133349130105 -373000 ekin = 1.36513752357975 | erot = 2.03996886737111 | epot = -12.5384555211137 | etot = -9.13334913016288 -374000 ekin = 1.35583949105233 | erot = 2.00351975772433 | epot = -12.492708378947 | etot = -9.13334913017032 -375000 ekin = 1.34694157711505 | erot = 1.9571603826854 | epot = -12.4374510898693 | etot = -9.13334913006881 -376000 ekin = 1.33814968105308 | erot = 1.90258032253329 | epot = -12.3740791334843 | etot = -9.13334912989794 -377000 ekin = 1.32936261120845 | erot = 1.84227265725227 | epot = -12.3049843981382 | etot = -9.13334912967749 -378000 ekin = 1.32063159991379 | erot = 1.77926043319037 | epot = -12.2332411625439 | etot = -9.1333491294397 -379000 ekin = 1.3120834036888 | erot = 1.71672941783635 | epot = -12.1621619507418 | etot = -9.13334912921662 -380000 ekin = 1.30384179784224 | erot = 1.65764204155785 | epot = -12.0948329684342 | etot = -9.13334912903407 -381000 ekin = 1.29657917475835 | erot = 1.60487100826682 | epot = -12.0347993118456 | etot = -9.13334912882041 -382000 ekin = 1.29092190134688 | erot = 1.56061067707075 | epot = -11.9848817072435 | etot = -9.13334912882587 -383000 ekin = 1.28620909068414 | erot = 1.52536833769996 | epot = -11.9449265572234 | etot = -9.13334912883934 -384000 ekin = 1.28205683099616 | erot = 1.49922806168814 | epot = -11.9146340215165 | etot = -9.13334912883216 -385000 ekin = 1.27850478017852 | erot = 1.48216189144812 | epot = -11.8940158004146 | etot = -9.13334912878801 -386000 ekin = 1.27603762173976 | erot = 1.47423730493005 | epot = -11.8836240553806 | etot = -9.13334912871082 -387000 ekin = 1.27548287271889 | erot = 1.47565716104732 | epot = -11.8844891623906 | etot = -9.1333491286244 -388000 ekin = 1.27780044585764 | erot = 1.4866096409742 | epot = -11.8977592153989 | etot = -9.13334912856707 -389000 ekin = 1.28381262703554 | erot = 1.50697425852406 | epot = -11.9241360141389 | etot = -9.13334912857925 -390000 ekin = 1.29393930260835 | erot = 1.53598035068249 | epot = -11.9632687819863 | etot = -9.1333491286955 -391000 ekin = 1.30800074456092 | erot = 1.57190984924451 | epot = -12.0132597227351 | etot = -9.13334912892964 -392000 ekin = 1.32513099179442 | erot = 1.6119758486771 | epot = -12.0704559697441 | etot = -9.13334912927258 -393000 ekin = 1.34382543000144 | erot = 1.65241448883384 | epot = -12.1295890485257 | etot = -9.13334912969045 -394000 ekin = 1.36212102398638 | erot = 1.6888101262474 | epot = -12.1842802803632 | etot = -9.13334913012946 -395000 ekin = 1.37788072140313 | erot = 1.71661593054037 | epot = -12.2278457824682 | etot = -9.13334913052473 -396000 ekin = 1.38913154512396 | erot = 1.73181112618336 | epot = -12.2542918021054 | etot = -9.13334913079804 -397000 ekin = 1.39439357479726 | erot = 1.73153617599066 | epot = -12.259278881721 | etot = -9.13334913093312 -398000 ekin = 1.39293904659167 | erot = 1.71441550438762 | epot = -12.2407036818559 | etot = -9.13334913087659 -399000 ekin = 1.38493174777411 | erot = 1.68094766350892 | epot = -12.1992285419456 | etot = -9.13334913066253 -400000 ekin = 1.37142116074065 | erot = 1.63330764197891 | epot = -12.1380779330258 | etot = -9.13334913030619 -401000 ekin = 1.3541299125241 | erot = 1.57501044311702 | epot = -12.0624894855341 | etot = -9.13334912989297 -402000 ekin = 1.33517991856866 | erot = 1.5104836498003 | epot = -11.9790126977741 | etot = -9.13334912940515 -403000 ekin = 1.31709653187235 | erot = 1.44458891478892 | epot = -11.8950345756004 | etot = -9.13334912893911 -404000 ekin = 1.30234590493843 | erot = 1.38198365576714 | epot = -11.8176786892413 | etot = -9.13334912853574 -405000 ekin = 1.29301391716244 | erot = 1.32673455588816 | epot = -11.7530976012891 | etot = -9.1333491282385 -406000 ekin = 1.29065467462766 | erot = 1.28204116436335 | epot = -11.7060449670173 | etot = -9.13334912802629 -407000 ekin = 1.29643237294776 | erot = 1.25006436588379 | epot = -11.6798458667512 | etot = -9.13334912791969 -408000 ekin = 1.31094700615233 | erot = 1.23190986721494 | epot = -11.6762060012839 | etot = -9.13334912791662 -409000 ekin = 1.3342243830335 | erot = 1.22763489752233 | epot = -11.6952084085713 | etot = -9.13334912801545 -410000 ekin = 1.36572014154938 | erot = 1.23628017302484 | epot = -11.7353494427869 | etot = -9.13334912821272 -411000 ekin = 1.4043266876074 | erot = 1.25592548503562 | epot = -11.7936013011448 | etot = -9.13334912850182 -412000 ekin = 1.44839088645834 | erot = 1.28379672627847 | epot = -11.8655367416051 | etot = -9.13334912886833 -413000 ekin = 1.49576795241815 | erot = 1.31646032748924 | epot = -11.9455774091914 | etot = -9.13334912928402 -414000 ekin = 1.5439492088942 | erot = 1.35014055217855 | epot = -12.027438890777 | etot = -9.13334912970421 -415000 ekin = 1.59029421705112 | erot = 1.38116660571169 | epot = -12.1048099528338 | etot = -9.13334913007095 -416000 ekin = 1.63235973909058 | erot = 1.40649922749285 | epot = -12.1722080969091 | etot = -9.13334913032568 -417000 ekin = 1.66825800489166 | erot = 1.42422016761161 | epot = -12.2258273029358 | etot = -9.13334913043252 -418000 ekin = 1.69693219837184 | erot = 1.43381449957472 | epot = -12.2640958283215 | etot = -9.13334913037492 -419000 ekin = 1.71824951894736 | erot = 1.43620625779617 | epot = -12.2878049069281 | etot = -9.13334913018453 -420000 ekin = 1.73288337430514 | erot = 1.43350825350777 | epot = -12.2997407577244 | etot = -9.1333491299115 -421000 ekin = 1.74204129532326 | erot = 1.4285602867495 | epot = -12.3039507116833 | etot = -9.13334912961054 -422000 ekin = 1.74713701807662 | erot = 1.42445618730831 | epot = -12.3049423347128 | etot = -9.13334912932785 -423000 ekin = 1.74949063384663 | erot = 1.42413436044403 | epot = -12.3069741233953 | etot = -9.13334912910463 -424000 ekin = 1.7500975464296 | erot = 1.43005641925169 | epot = -12.3135030946284 | etot = -9.13334912894713 -425000 ekin = 1.74947257256678 | erot = 1.44412400802352 | epot = -12.3269457094746 | etot = -9.1333491288843 -426000 ekin = 1.69664946387399 | erot = 1.40011304962673 | epot = -12.2301116346004 | etot = -9.13334912109972 -427000 ekin = 1.76448154345933 | erot = 1.46695774970221 | epot = -12.364788469981 | etot = -9.13334917681948 -428000 ekin = 1.77864040382709 | erot = 1.51204937412293 | epot = -12.4240389057583 | etot = -9.13334912780824 -429000 ekin = 1.77744254090633 | erot = 1.55645173379942 | epot = -12.4672434028106 | etot = -9.13334912810484 -430000 ekin = 1.76864481713901 | erot = 1.60567169371236 | epot = -12.5076656392895 | etot = -9.13334912843816 -431000 ekin = 1.75041443993041 | erot = 1.65655638514198 | epot = -12.5403199538344 | etot = -9.13334912876204 -432000 ekin = 1.72143753020921 | erot = 1.70559294341375 | epot = -12.5603796026449 | etot = -9.13334912902196 -433000 ekin = 1.68129756274196 | erot = 1.74934007551163 | epot = -12.5639867674191 | etot = -9.13334912916547 -434000 ekin = 1.6307765097995 | erot = 1.78490039303317 | epot = -12.5490260319879 | etot = -9.13334912915522 -435000 ekin = 1.57198882084473 | erot = 1.81033246556209 | epot = -12.5156704153878 | etot = -9.13334912898102 -436000 ekin = 1.50828072851458 | erot = 1.82489908961108 | epot = -12.4665289467911 | etot = -9.13334912866549 -437000 ekin = 1.44388315301215 | erot = 1.82908776308002 | epot = -12.4063200443511 | etot = -9.13334912825894 -438000 ekin = 1.38337900429706 | erot = 1.82441107452533 | epot = -12.3411392066478 | etot = -9.13334912782545 -439000 ekin = 1.33110407576216 | erot = 1.81306694504084 | epot = -12.2775201482282 | etot = -9.13334912742516 -440000 ekin = 1.29061754888996 | erot = 1.79757475508363 | epot = -12.2215414310742 | etot = -9.13334912710057 -441000 ekin = 1.26434687832154 | erot = 1.78048600607395 | epot = -12.1781820112662 | etot = -9.13334912687068 -442000 ekin = 1.25344985037923 | erot = 1.76421040799427 | epot = -12.1510093851079 | etot = -9.13334912673437 -443000 ekin = 1.25787308938408 | erot = 1.7509340047669 | epot = -12.1421562208304 | etot = -9.13334912667946 -444000 ekin = 1.27654491138799 | erot = 1.74256727852004 | epot = -12.1524613166018 | etot = -9.13334912669374 -445000 ekin = 1.30762960642476 | erot = 1.74066161517015 | epot = -12.1816403483645 | etot = -9.13334912676961 -446000 ekin = 1.3487848533523 | erot = 1.74626611357075 | epot = -12.2284000938277 | etot = -9.13334912690466 -447000 ekin = 1.39739993763746 | erot = 1.75974793458065 | epot = -12.2904969993185 | etot = -9.13334912710037 -448000 ekin = 1.45076649190917 | erot = 1.7806071793413 | epot = -12.364722798603 | etot = -9.13334912735256 -449000 ekin = 1.50623999605376 | erot = 1.80738848344697 | epot = -12.4469776071506 | etot = -9.13334912764992 -450000 ekin = 1.56138908054617 | erot = 1.83773497344343 | epot = -12.5324731819609 | etot = -9.1333491279713 -451000 ekin = 1.61412412964542 | erot = 1.86859865234422 | epot = -12.6160719102768 | etot = -9.13334912828714 -452000 ekin = 1.6628093163013 | erot = 1.89658548036375 | epot = -12.6927439252283 | etot = -9.1333491285633 -453000 ekin = 1.70634971637105 | erot = 1.91837476586798 | epot = -12.7580736110109 | etot = -9.1333491287719 -454000 ekin = 1.74423056750383 | erot = 1.93111374790632 | epot = -12.8086934443058 | etot = -9.13334912889565 -455000 ekin = 1.77648988409902 | erot = 1.93270291378172 | epot = -12.8425419268138 | etot = -9.13334912893303 -456000 ekin = 1.80361911556758 | erot = 1.92192628287797 | epot = -12.8588945273422 | etot = -9.13334912889667 -457000 ekin = 1.82640016706239 | erot = 1.89842961389939 | epot = -12.8581789097705 | etot = -9.13334912880868 -458000 ekin = 1.84570455025963 | erot = 1.86259298695739 | epot = -12.8416466659125 | etot = -9.13334912869546 -459000 ekin = 1.86229070170975 | erot = 1.8153534231514 | epot = -12.8109932534393 | etot = -9.13334912857818 -460000 ekin = 1.87663848085893 | erot = 1.75803306182783 | epot = -12.7680206711608 | etot = -9.13334912847404 -461000 ekin = 1.88883864523215 | erot = 1.69219746384297 | epot = -12.7143852374647 | etot = -9.13334912838955 -462000 ekin = 1.89856203652326 | erot = 1.6195667802744 | epot = -12.6514779451227 | etot = -9.133349128325 -463000 ekin = 1.90510221764502 | erot = 1.54196437877849 | epot = -12.5804157247001 | etot = -9.1333491282766 -464000 ekin = 1.90747686786683 | erot = 1.46127993198489 | epot = -12.502105928087 | etot = -9.13334912823527 -465000 ekin = 1.90457977356189 | erot = 1.37946070091747 | epot = -12.4173896026655 | etot = -9.13334912818618 -466000 ekin = 1.89536572152358 | erot = 1.29851485172168 | epot = -12.3272297013671 | etot = -9.13334912812186 -467000 ekin = 1.87901831710009 | erot = 1.22048659414398 | epot = -12.2328540392803 | etot = -9.13334912803627 -468000 ekin = 1.85509917792091 | erot = 1.1473912628406 | epot = -12.13583956869 | etot = -9.13334912792853 -469000 ekin = 1.82366605107355 | erot = 1.08110787535096 | epot = -12.0381230542272 | etot = -9.13334912780273 -470000 ekin = 1.78535216075648 | erot = 1.02324127043684 | epot = -11.9419425588579 | etot = -9.13334912766458 -471000 ekin = 1.74141051513421 | erot = 0.974982090043725 | epot = -11.8497417326974 | etot = -9.13334912751951 -472000 ekin = 1.69372019705975 | erot = 0.937000644455065 | epot = -11.7640699688868 | etot = -9.13334912737203 -473000 ekin = 1.64473632771015 | erot = 0.909402534931994 | epot = -11.6874879898697 | etot = -9.13334912722754 -474000 ekin = 1.59734995177404 | erot = 0.891755018431719 | epot = -11.6224540973016 | etot = -9.13334912709589 -475000 ekin = 1.55462885495293 | erot = 0.883174765260449 | epot = -11.5711527472053 | etot = -9.13334912699189 -476000 ekin = 1.51944866261199 | erot = 0.882459888569853 | epot = -11.5352576781139 | etot = -9.13334912693209 -477000 ekin = 1.49408243529063 | erot = 0.888250161717153 | epot = -11.515681723936 | etot = -9.13334912692819 -478000 ekin = 1.4798562258565 | erot = 0.899197335533059 | epot = -11.5124026883719 | etot = -9.13334912698235 -479000 ekin = 1.47695373952859 | erot = 0.914115348457697 | epot = -11.5244182150805 | etot = -9.13334912709421 -480000 ekin = 1.48439477575451 | erot = 0.932072516621074 | epot = -11.5498164196183 | etot = -9.13334912724273 -481000 ekin = 1.50022741217501 | erot = 0.952423999184349 | epot = -11.5860005387821 | etot = -9.13334912742275 -482000 ekin = 1.52172985963404 | erot = 0.974754211846627 | epot = -11.6298331991075 | etot = -9.13334912762685 -483000 ekin = 1.54567018241475 | erot = 0.998770450814902 | epot = -11.6777897610758 | etot = -9.13334912784619 -484000 ekin = 1.56858614723056 | erot = 1.02419763510876 | epot = -11.7261329104084 | etot = -9.1333491280691 -485000 ekin = 1.5870734695504 | erot = 1.05070585623167 | epot = -11.771128454062 | etot = -9.1333491282799 -486000 ekin = 1.59807103603055 | erot = 1.07788995424718 | epot = -11.809310118738 | etot = -9.13334912846031 -487000 ekin = 1.59911980804395 | erot = 1.10529931942213 | epot = -11.8377682560594 | etot = -9.13334912859333 -488000 ekin = 1.58856342116616 | erot = 1.13249736396264 | epot = -11.8544099137962 | etot = -9.13334912866743 -489000 ekin = 1.56566142904661 | erot = 1.15911683125844 | epot = -11.8581273889842 | etot = -9.13334912867911 -490000 ekin = 1.5306026855461 | erot = 1.18488502427377 | epot = -11.8488368384537 | etot = -9.13334912863386 -491000 ekin = 1.4844342706942 | erot = 1.20959914016026 | epot = -11.8273825393274 | etot = -9.13334912847297 -492000 ekin = 1.42930345354388 | erot = 1.23291829593372 | epot = -11.7955708778621 | etot = -9.13334912838453 -493000 ekin = 1.3674956414507 | erot = 1.2543854460511 | epot = -11.7552302157779 | etot = -9.13334912827613 -494000 ekin = 1.30137262987975 | erot = 1.27348228002552 | epot = -11.708204038061 | etot = -9.13334912815568 -495000 ekin = 1.23360970816894 | erot = 1.28954660636143 | epot = -11.6565054425584 | etot = -9.13334912802799 -496000 ekin = 1.16375548640691 | erot = 1.3002319560856 | epot = -11.5973366205377 | etot = -9.13334917804515 -497000 ekin = 1.02574644939778 | erot = 1.24927230426217 | epot = -11.4083678755021 | etot = -9.13334912184212 -498000 ekin = 1.13339044616663 | erot = 1.24939677704446 | epot = -11.5161363891186 | etot = -9.13334916590748 -499000 ekin = 1.1643476239328 | erot = 1.2586467315497 | epot = -11.5563434800384 | etot = -9.13334912455595 -500000 ekin = 1.16768486506805 | erot = 1.25769344443913 | epot = -11.5587274345818 | etot = -9.13334912507467 -501000 ekin = 1.17559895497574 | erot = 1.25038915442602 | epot = -11.5593372343045 | etot = -9.13334912490274 -502000 ekin = 1.18926606273964 | erot = 1.23784323633042 | epot = -11.5604584237508 | etot = -9.13334912468077 -503000 ekin = 1.20982408114982 | erot = 1.22204157664332 | epot = -11.5652147822326 | etot = -9.1333491244395 -504000 ekin = 1.23811782737094 | erot = 1.20572865378445 | epot = -11.5771956053593 | etot = -9.13334912420395 -505000 ekin = 1.27460966228848 | erot = 1.19199209322162 | epot = -11.599950879511 | etot = -9.13334912400085 -506000 ekin = 1.31928047819669 | erot = 1.18393687677918 | epot = -11.6365664788306 | etot = -9.13334912385476 -507000 ekin = 1.37157700900589 | erot = 1.18435118386637 | epot = -11.6892773166552 | etot = -9.13334912378295 -508000 ekin = 1.43042502721634 | erot = 1.19541187481652 | epot = -11.759186025826 | etot = -9.13334912379309 -509000 ekin = 1.49431413372954 | erot = 1.21846596295747 | epot = -11.84612922057 | etot = -9.13334912388303 -510000 ekin = 1.56143815900091 | erot = 1.25390781315509 | epot = -11.9486950961993 | etot = -9.13334912404329 -511000 ekin = 1.62985405359645 | erot = 1.30115550674131 | epot = -12.0643586845984 | etot = -9.13334912426069 -512000 ekin = 1.69760948238553 | erot = 1.35871536004462 | epot = -12.1896739669537 | etot = -9.13334912452353 -513000 ekin = 1.76279412854899 | erot = 1.42431355746946 | epot = -12.3204568108429 | etot = -9.13334912482448 -514000 ekin = 1.82349978434328 | erot = 1.49507387317972 | epot = -12.4519227826811 | etot = -9.13334912515808 -515000 ekin = 1.87772649131842 | erot = 1.56773414236326 | epot = -12.5788097591951 | etot = -9.13334912551346 -516000 ekin = 1.92332299298634 | erot = 1.63891274676095 | epot = -12.6955848656127 | etot = -9.13334912586538 -517000 ekin = 1.95805681102191 | erot = 1.70543998934226 | epot = -12.7968459265369 | etot = -9.13334912617277 -518000 ekin = 1.97984991947131 | erot = 1.76473849815428 | epot = -12.8779375440131 | etot = -9.13334912638746 -519000 ekin = 1.98711819296806 | erot = 1.81518192785056 | epot = -12.9356492472892 | etot = -9.13334912647053 -520000 ekin = 1.97908911077307 | erot = 1.85632478175216 | epot = -12.9687630189372 | etot = -9.13334912641193 -521000 ekin = 1.95594858056491 | erot = 1.88892760796818 | epot = -12.9782253147591 | etot = -9.13334912622604 -522000 ekin = 1.91881161738275 | erot = 1.91475582237592 | epot = -12.9669165657094 | etot = -9.13334912595078 -523000 ekin = 1.86954045343384 | erot = 1.93620351350401 | epot = -12.9390930925734 | etot = -9.13334912563555 -524000 ekin = 1.81047332181796 | erot = 1.95582271022227 | epot = -12.8996451573717 | etot = -9.1333491253315 -525000 ekin = 1.74413482435803 | erot = 1.97582576721665 | epot = -12.853309716661 | etot = -9.13334912508635 -526000 ekin = 1.67297434025033 | erot = 1.99761678040497 | epot = -12.8039402455932 | etot = -9.1333491249379 -527000 ekin = 1.5991686561631 | erot = 2.02141684187647 | epot = -12.753934622946 | etot = -9.13334912490644 -528000 ekin = 1.52452149634769 | erot = 2.046058779126 | epot = -12.7039294004621 | etot = -9.1333491249884 -529000 ekin = 1.4504814163815 | erot = 2.06903286947805 | epot = -12.6528634110116 | etot = -9.13334912515203 -530000 ekin = 1.37827485203473 | erot = 2.0868382112308 | epot = -12.5984621886064 | etot = -9.13334912534092 -531000 ekin = 1.3091154482528 | erot = 2.09562136598182 | epot = -12.5380859397209 | etot = -9.1333491254863 -532000 ekin = 1.24441932207011 | erot = 2.09198653946293 | epot = -12.4697549870592 | etot = -9.13334912552613 -533000 ekin = 1.18594679653286 | erot = 2.07377924595502 | epot = -12.3930751679117 | etot = -9.13334912542376 -534000 ekin = 1.1358131246152 | erot = 2.04062941960225 | epot = -12.3097916693957 | etot = -9.13334912517824 -535000 ekin = 1.09635528031573 | erot = 1.99411201499638 | epot = -12.2238164201347 | etot = -9.13334912482263 -536000 ekin = 1.06988655695763 | erot = 1.93750945181547 | epot = -12.1407451331865 | etot = -9.13334912441337 -537000 ekin = 1.05839509271428 | erot = 1.87547351818765 | epot = -12.067217734895 | etot = -9.13334912399308 -538000 ekin = 1.0632389138569 | erot = 1.81331424698671 | epot = -12.0099022845221 | etot = -9.13334912367847 -539000 ekin = 1.08487929970153 | erot = 1.75562392314899 | epot = -11.9738523463437 | etot = -9.1333491234932 -540000 ekin = 1.12268189023152 | erot = 1.70611667318676 | epot = -11.9621476868923 | etot = -9.13334912347407 -541000 ekin = 1.17481105396039 | erot = 1.66717481231005 | epot = -11.9753349899086 | etot = -9.13334912363814 -542000 ekin = 1.23824417791102 | erot = 1.63956314455323 | epot = -12.0111564464434 | etot = -9.13334912397912 -543000 ekin = 1.30892832432196 | erot = 1.62236761446703 | epot = -12.0646450632514 | etot = -9.13334912446245 -544000 ekin = 1.38208514507633 | erot = 1.61318872881496 | epot = -12.1286229989214 | etot = -9.13334912503009 -545000 ekin = 1.45263801176139 | erot = 1.60857948401433 | epot = -12.194566621382 | etot = -9.13334912560626 -546000 ekin = 1.51570974605577 | erot = 1.60467377472423 | epot = -12.2537326468904 | etot = -9.13334912611039 -547000 ekin = 1.56711452712077 | erot = 1.5978880038112 | epot = -12.2983516574063 | etot = -9.13334912647434 -548000 ekin = 1.60376221827811 | erot = 1.58554162816014 | epot = -12.3226529730938 | etot = -9.13334912665559 -549000 ekin = 1.6239104162595 | erot = 1.56625626420505 | epot = -12.3235158071101 | etot = -9.13334912664558 -550000 ekin = 1.62723358008672 | erot = 1.54012357327806 | epot = -12.30070627981 | etot = -9.13334912644519 -551000 ekin = 1.61471889891336 | erot = 1.50851459569879 | epot = -12.2565826207564 | etot = -9.13334912614428 -552000 ekin = 1.58843016682055 | erot = 1.4734893638341 | epot = -12.1952686564244 | etot = -9.13334912576979 -553000 ekin = 1.55120098109625 | erot = 1.43753302718273 | epot = -12.1220831336482 | etot = -9.1333491253692 -554000 ekin = 1.50631636212865 | erot = 1.40318755322487 | epot = -12.0428530403314 | etot = -9.1333491249779 -555000 ekin = 1.45722878986198 | erot = 1.3727969819938 | epot = -11.9633748964754 | etot = -9.13334912461958 -556000 ekin = 1.40732293284862 | erot = 1.34837590638604 | epot = -11.8890479635409 | etot = -9.13334912430622 -557000 ekin = 1.35973750772558 | erot = 1.33157707038633 | epot = -11.8246637021546 | etot = -9.1333491240427 -558000 ekin = 1.3172359073265 | erot = 1.3237162803257 | epot = -11.7743013114838 | etot = -9.13334912383159 -559000 ekin = 1.2821102830885 | erot = 1.32580526483737 | epot = -11.7412646716021 | etot = -9.13334912367621 -560000 ekin = 1.25610590404606 | erot = 1.33855626266036 | epot = -11.7280112902894 | etot = -9.133349123583 -561000 ekin = 1.24035844263076 | erot = 1.36234138770616 | epot = -11.7360489538972 | etot = -9.13334912356032 -562000 ekin = 1.23534624012456 | erot = 1.39711468447884 | epot = -11.7658100482193 | etot = -9.1333491236159 -563000 ekin = 1.24087113988293 | erot = 1.4423315029889 | epot = -11.8165517666224 | etot = -9.13334912375058 -564000 ekin = 1.25609129142967 | erot = 1.49691875868316 | epot = -11.8863591740662 | etot = -9.13334912395332 -565000 ekin = 1.27963015842585 | erot = 1.55937933471928 | epot = -11.9723586173333 | etot = -9.13334912418822 -566000 ekin = 1.30976945418509 | erot = 1.62795664726991 | epot = -12.071075225903 | etot = -9.13334912444796 -567000 ekin = 1.34469873511446 | erot = 1.70073738337955 | epot = -12.1787852431846 | etot = -9.13334912469059 -568000 ekin = 1.3827577993095 | erot = 1.77591787231153 | epot = -12.2920247965257 | etot = -9.13334912490467 -569000 ekin = 1.42260294142512 | erot = 1.85183127902824 | epot = -12.4077833455478 | etot = -9.13334912509444 -570000 ekin = 1.46311433096258 | erot = 1.92670412005392 | epot = -12.5231675763841 | etot = -9.13334912536755 -571000 ekin = 1.50327753329096 | erot = 1.99853100880983 | epot = -12.6351576677818 | etot = -9.13334912568103 -572000 ekin = 1.54192966726804 | erot = 2.0649761373004 | epot = -12.7402549304433 | etot = -9.13334912587482 -573000 ekin = 1.57823855407033 | erot = 2.12427016696493 | epot = -12.8358578469925 | etot = -9.13334912595728 -574000 ekin = 1.61207502224245 | erot = 2.17570201380688 | epot = -12.9211261619195 | etot = -9.13334912587019 -575000 ekin = 1.64402582173614 | erot = 2.22028441014118 | epot = -12.9976593575029 | etot = -9.13334912562555 -576000 ekin = 1.67538587678149 | erot = 2.26042238856294 | epot = -13.0691573906352 | etot = -9.13334912529081 -577000 ekin = 1.7078920937872 | erot = 2.29915883242306 | epot = -13.1404000511779 | etot = -9.13334912496764 -578000 ekin = 1.74326819508177 | erot = 2.33909725076169 | epot = -13.2157145705919 | etot = -9.13334912474848 -579000 ekin = 1.78272231838101 | erot = 2.38182643842008 | epot = -13.2978978814957 | etot = -9.13334912469457 -580000 ekin = 1.82652189372822 | erot = 2.42751679139619 | epot = -13.3873878099572 | etot = -9.13334912483282 -581000 ekin = 1.87370675175303 | erot = 2.47480205693856 | epot = -13.4818579338654 | etot = -9.13334912517378 -582000 ekin = 1.92197052578468 | erot = 2.5209271515326 | epot = -13.576246802977 | etot = -9.13334912565971 -583000 ekin = 1.96774925896929 | erot = 2.5622766080168 | epot = -13.6633749932262 | etot = -9.13334912624012 -584000 ekin = 2.00657374540297 | erot = 2.59498886542894 | epot = -13.7349117376518 | etot = -9.1333491268199 -585000 ekin = 2.03371871575794 | erot = 2.6156627420042 | epot = -13.7827305850441 | etot = -9.13334912728194 -586000 ekin = 2.04507827703381 | erot = 2.62214006251515 | epot = -13.8005674670651 | etot = -9.13334912751611 -587000 ekin = 2.03806243485746 | erot = 2.61411994889086 | epot = -13.7855315112076 | etot = -9.13334912745932 -588000 ekin = 2.01223115184444 | erot = 2.59335030112075 | epot = -13.7389305800901 | etot = -9.13334912712496 -589000 ekin = 1.96942837554651 | erot = 2.56324673362772 | epot = -13.6660242357781 | etot = -9.13334912660385 -590000 ekin = 1.91334419959089 | erot = 2.52801524733256 | epot = -13.574708572955 | etot = -9.13334912603151 -591000 ekin = 1.84865383330884 | erot = 2.4915831336859 | epot = -13.4735860925299 | etot = -9.13334912553512 -592000 ekin = 1.78006004419929 | erot = 2.45674050607992 | epot = -13.3701496754639 | etot = -9.13334912518467 -593000 ekin = 1.71159279762526 | erot = 2.42478693108587 | epot = -13.2697288536894 | etot = -9.13334912497825 -594000 ekin = 1.64634946405755 | erot = 2.39569805900575 | epot = -13.1753966479338 | etot = -9.13334912487046 -595000 ekin = 1.5865947994934 | erot = 2.36854432556366 | epot = -13.0884882498757 | etot = -9.13334912481863 -596000 ekin = 1.53398103551819 | erot = 2.34182175784585 | epot = -13.0091519181739 | etot = -9.13334912480987 -597000 ekin = 1.48969441622987 | erot = 2.31355286209804 | epot = -12.9365964031787 | etot = -9.13334912485079 -598000 ekin = 1.45449014890813 | erot = 2.28129539495166 | epot = -12.8691346688017 | etot = -9.13334912494188 -599000 ekin = 1.4286828360633 | erot = 2.24230571379077 | epot = -12.8043376749144 | etot = -9.13334912506028 -600000 ekin = 1.41215819513153 | erot = 2.19421771508645 | epot = -12.7397250351149 | etot = -9.13334912489694 -601000 ekin = 1.40437980063996 | erot = 2.13675092847909 | epot = -12.6744798541792 | etot = -9.13334912506017 -602000 ekin = 1.40442466853487 | erot = 2.0686359576415 | epot = -12.6064097512942 | etot = -9.13334912511782 -603000 ekin = 1.41112302449782 | erot = 1.98998056957469 | epot = -12.5344527191434 | etot = -9.13334912507092 -604000 ekin = 1.42310135152322 | erot = 1.9027452432284 | epot = -12.4591957196956 | etot = -9.13334912494394 -605000 ekin = 1.43883447822635 | erot = 1.81030632011162 | epot = -12.382489923109 | etot = -9.13334912477107 -606000 ekin = 1.45673760095324 | erot = 1.71684240504965 | epot = -12.3069291305862 | etot = -9.13334912458332 -607000 ekin = 1.47529863713266 | erot = 1.62672298753197 | epot = -12.2353707490669 | etot = -9.13334912440231 -608000 ekin = 1.49323166610448 | erot = 1.54399943869277 | epot = -12.1705802290369 | etot = -9.13334912423965 -609000 ekin = 1.50961256615827 | erot = 1.47208306434152 | epot = -12.1150447546089 | etot = -9.13334912410907 -610000 ekin = 1.52396039431393 | erot = 1.41350705715352 | epot = -12.0708165754616 | etot = -9.13334912399415 -611000 ekin = 1.53622860047132 | erot = 1.36992443741477 | epot = -12.0395021618094 | etot = -9.13334912392332 -612000 ekin = 1.54668536626219 | erot = 1.34205362873306 | epot = -12.0220881189051 | etot = -9.13334912390986 -613000 ekin = 1.55571309695651 | erot = 1.32960894336309 | epot = -12.0186711642903 | etot = -9.13334912397073 -614000 ekin = 1.56356369221671 | erot = 1.33131277562909 | epot = -12.028225591966 | etot = -9.13334912412021 -615000 ekin = 1.57013881826616 | erot = 1.34494539762102 | epot = -12.0484333402241 | etot = -9.13334912433694 -616000 ekin = 1.5748568190386 | erot = 1.36757312206584 | epot = -12.0757790657621 | etot = -9.13334912465767 -617000 ekin = 1.57672646781163 | erot = 1.39546251367079 | epot = -12.1055381065046 | etot = -9.13334912502222 -618000 ekin = 1.57456346737768 | erot = 1.42448013453851 | epot = -12.1323927272936 | etot = -9.13334912537746 -619000 ekin = 1.56732946470101 | erot = 1.45059208153023 | epot = -12.1512706718931 | etot = -9.13334912566186 -620000 ekin = 1.55451321753897 | erot = 1.47039334455765 | epot = -12.1582556879159 | etot = -9.13334912581928 -621000 ekin = 1.53644782338436 | erot = 1.48161304591079 | epot = -12.1514099951079 | etot = -9.13334912581271 -622000 ekin = 1.51447783518453 | erot = 1.48347710481977 | epot = -12.1313040656388 | etot = -9.13334912563447 -623000 ekin = 1.49092960733185 | erot = 1.47683215248873 | epot = -12.101110885129 | etot = -9.13334912530837 -624000 ekin = 1.46886130170239 | erot = 1.46422198591474 | epot = -12.0664324125275 | etot = -9.13334912491036 -625000 ekin = 1.45155188812906 | erot = 1.44918251594133 | epot = -12.034083528554 | etot = -9.13334912448364 -626000 ekin = 1.44224748158227 | erot = 1.43533399591538 | epot = -12.0109306015702 | etot = -9.13334912407255 -627000 ekin = 1.44381530880348 | erot = 1.42638005354494 | epot = -12.0035444860842 | etot = -9.13334912373574 -628000 ekin = 1.4583308162053 | erot = 1.4256082487489 | epot = -12.0172881884918 | etot = -9.13334912353762 -629000 ekin = 1.48676985537521 | erot = 1.43535417576745 | epot = -12.0554731546307 | etot = -9.13334912348804 -630000 ekin = 1.52866417049647 | erot = 1.45689184513091 | epot = -12.1189051392532 | etot = -9.13334912362577 -631000 ekin = 1.58193413339469 | erot = 1.49015054897199 | epot = -12.2054338063848 | etot = -9.13334912401817 -632000 ekin = 1.6423485105623 | erot = 1.53357750658553 | epot = -12.3092751416905 | etot = -9.13334912454265 -633000 ekin = 1.70466841197628 | erot = 1.58426390209731 | epot = -12.4222814392234 | etot = -9.13334912514981 -634000 ekin = 1.76318354699949 | erot = 1.63860587790227 | epot = -12.5351385506363 | etot = -9.13334912573451 -635000 ekin = 1.81242625035339 | erot = 1.69306627320296 | epot = -12.6388416497417 | etot = -9.13334912618538 -636000 ekin = 1.84805557838623 | erot = 1.74492785469711 | epot = -12.7263325594983 | etot = -9.13334912641493 -637000 ekin = 1.86755595285165 | erot = 1.79286465558875 | epot = -12.7937697348511 | etot = -9.13334912641071 -638000 ekin = 1.8704735746913 | erot = 1.83697965057034 | epot = -12.840802351469 | etot = -9.13334912620734 -639000 ekin = 1.85817220593526 | erot = 1.87849437006229 | epot = -12.8700157018793 | etot = -9.13334912588174 -640000 ekin = 1.83325502875059 | erot = 1.91930247136211 | epot = -12.8859066256261 | etot = -9.13334912551343 -641000 ekin = 1.79889805051579 | erot = 1.96149522931869 | epot = -12.8937424049928 | etot = -9.1333491251583 -642000 ekin = 1.75833330344831 | erot = 2.00701454516796 | epot = -12.8986969734715 | etot = -9.13334912485521 -643000 ekin = 1.71452400738503 | erot = 2.05742054584748 | epot = -12.9052936778285 | etot = -9.13334912459598 -644000 ekin = 1.67006045206469 | erot = 2.11379950766342 | epot = -12.9172090841588 | etot = -9.13334912443064 -645000 ekin = 1.62710169193507 | erot = 2.17652829047503 | epot = -12.9369791067681 | etot = -9.13334912435798 -646000 ekin = 1.58731920570871 | erot = 2.24499987972099 | epot = -12.9656682098005 | etot = -9.13334912437076 -647000 ekin = 1.5519287984978 | erot = 2.31774723145552 | epot = -13.0030251544465 | etot = -9.13334912449313 -648000 ekin = 1.52155547404241 | erot = 2.3921684940498 | epot = -13.0470730928209 | etot = -9.1333491247287 -649000 ekin = 1.49615701172334 | erot = 2.46459269466401 | epot = -13.0940988314631 | etot = -9.13334912507576 -650000 ekin = 1.4749582040793 | erot = 2.53042613107505 | epot = -13.1387334606739 | etot = -9.13334912551956 -651000 ekin = 1.45644758275727 | erot = 2.58442104122277 | epot = -13.1742177500083 | etot = -9.13334912602828 -652000 ekin = 1.43848054669938 | erot = 2.62109720355956 | epot = -13.1929268768061 | etot = -9.13334912654716 -653000 ekin = 1.418535386466 | erot = 2.63533318879061 | epot = -13.1872177022545 | etot = -9.13334912699785 -654000 ekin = 1.39414099594557 | erot = 2.62311445987521 | epot = -13.1506045831126 | etot = -9.13334912729179 -655000 ekin = 1.36342278664424 | erot = 2.58232798191531 | epot = -13.0790998958907 | etot = -9.13334912733113 -656000 ekin = 1.32754554559858 | erot = 2.51343997306615 | epot = -12.9743346448082 | etot = -9.1333491261435 -657000 ekin = 1.07738759792772 | erot = 2.44669612963399 | epot = -12.6574327807952 | etot = -9.13334905323347 -658000 ekin = 1.00652014230032 | erot = 2.49084781647026 | epot = -12.6307170433285 | etot = -9.13334908455789 -659000 ekin = 1.07240085017734 | erot = 2.42929901831529 | epot = -12.635048983779 | etot = -9.13334911528638 -660000 ekin = 1.09381648980785 | erot = 2.30102308261602 | epot = -12.5281886879193 | etot = -9.13334911549543 -661000 ekin = 1.11701334337999 | erot = 2.16959631554143 | epot = -12.4199587738156 | etot = -9.13334911489422 -662000 ekin = 1.14263894057994 | erot = 2.04231481245697 | epot = -12.3183028674859 | etot = -9.13334911444903 -663000 ekin = 1.17093665277096 | erot = 1.92510458369648 | epot = -12.2293903506437 | etot = -9.13334911417622 -664000 ekin = 1.20146324496831 | erot = 1.82207009510825 | epot = -12.1568824541654 | etot = -9.13334911408881 -665000 ekin = 1.23289032447975 | erot = 1.735648364276 | epot = -12.1018878027968 | etot = -9.13334911404106 -666000 ekin = 1.26340464455218 | erot = 1.667025926681 | epot = -12.0637796854968 | etot = -9.13334911426366 -667000 ekin = 1.29102574814593 | erot = 1.61488086820421 | epot = -12.0392557309133 | etot = -9.13334911456314 -668000 ekin = 1.31376054134927 | erot = 1.5764971277367 | epot = -12.0236067839923 | etot = -9.13334911490633 -669000 ekin = 1.32989404565464 | erot = 1.54828621181587 | epot = -12.0115293726992 | etot = -9.13334911522865 -670000 ekin = 1.33826340890754 | erot = 1.52640844797489 | epot = -11.9980209723676 | etot = -9.13334911548521 -671000 ekin = 1.33847461323346 | erot = 1.50724764864856 | epot = -11.9790713775232 | etot = -9.13334911564113 -672000 ekin = 1.33101969554678 | erot = 1.48781306139283 | epot = -11.9521818726182 | etot = -9.13334911567861 -673000 ekin = 1.31737035051176 | erot = 1.4661022805312 | epot = -11.9168217466047 | etot = -9.13334911556173 -674000 ekin = 1.29992521798198 | erot = 1.4413124176082 | epot = -11.8745867509663 | etot = -9.13334911537614 -675000 ekin = 1.28129254582524 | erot = 1.41347048294566 | epot = -11.8281121439067 | etot = -9.13334911513581 -676000 ekin = 1.26413925333757 | erot = 1.38336835396576 | epot = -11.780856722189 | etot = -9.13334911488567 -677000 ekin = 1.25080949630036 | erot = 1.35227525692409 | epot = -11.7364338679154 | etot = -9.13334911469091 -678000 ekin = 1.24240325883958 | erot = 1.3212224636356 | epot = -11.6969748370327 | etot = -9.13334911455754 -679000 ekin = 1.2393516412486 | erot = 1.29124446460956 | epot = -11.6639452203567 | etot = -9.13334911449854 -680000 ekin = 1.24151057851822 | erot = 1.26358348831142 | epot = -11.6384431811751 | etot = -9.13334911434545 -681000 ekin = 1.2481079198548 | erot = 1.23998966300245 | epot = -11.6214466973225 | etot = -9.13334911446523 -682000 ekin = 1.25738088472655 | erot = 1.22073219170507 | epot = -11.6114621910609 | etot = -9.13334911462931 -683000 ekin = 1.26715254864191 | erot = 1.2055490969485 | epot = -11.6060507604 | etot = -9.13334911480957 -684000 ekin = 1.27521936884399 | erot = 1.1939299525654 | epot = -11.6024984363875 | etot = -9.13334911497808 -685000 ekin = 1.27965818658062 | erot = 1.18525667281043 | epot = -11.5982639744944 | etot = -9.13334911510335 -686000 ekin = 1.27906445706628 | erot = 1.17887846190797 | epot = -11.5912920341647 | etot = -9.13334911519041 -687000 ekin = 1.27268261754012 | erot = 1.17407129022145 | epot = -11.5801030230213 | etot = -9.13334911525974 -688000 ekin = 1.26041914406642 | erot = 1.1700760478346 | epot = -11.5638443071288 | etot = -9.13334911522773 -689000 ekin = 1.2428793849551 | erot = 1.16656725574329 | epot = -11.5427957558554 | etot = -9.13334911515697 -690000 ekin = 1.22118240404883 | erot = 1.16336387131168 | epot = -11.5178953904198 | etot = -9.13334911505928 -691000 ekin = 1.19679867225268 | erot = 1.16037339233088 | epot = -11.4905211795297 | etot = -9.13334911494617 -692000 ekin = 1.17139142555539 | erot = 1.15758648593064 | epot = -11.4623270263136 | etot = -9.1333491148276 -693000 ekin = 1.14685376597371 | erot = 1.15519232867376 | epot = -11.4353952091881 | etot = -9.1333491145406 -694000 ekin = 1.12537035278852 | erot = 1.15368599836277 | epot = -11.412405465604 | etot = -9.13334911445274 -695000 ekin = 1.10824764597662 | erot = 1.15324052660538 | epot = -11.3948372869643 | etot = -9.1333491143823 -696000 ekin = 1.09641524899341 | erot = 1.15407441364682 | epot = -11.383838776975 | etot = -9.13334911433473 -697000 ekin = 1.09040706960007 | erot = 1.15645735234472 | epot = -11.3802135362623 | etot = -9.13334911431747 -698000 ekin = 1.09030542376481 | erot = 1.16063392710713 | epot = -11.3842884652006 | etot = -9.13334911432863 -699000 ekin = 1.0955253614223 | erot = 1.16669639941862 | epot = -11.3955708752032 | etot = -9.13334911436229 -700000 ekin = 1.10527379803485 | erot = 1.17478862115944 | epot = -11.4134115336302 | etot = -9.13334911443592 -701000 ekin = 1.11851271408444 | erot = 1.18492470948241 | epot = -11.4367865380912 | etot = -9.13334911452438 -702000 ekin = 1.1339554937307 | erot = 1.19694667251745 | epot = -11.4642512808782 | etot = -9.13334911463 -703000 ekin = 1.15018285433623 | erot = 1.2105705597141 | epot = -11.4941025287948 | etot = -9.13334911474445 -704000 ekin = 1.1657667345821 | erot = 1.22535908060157 | epot = -11.5244749300411 | etot = -9.13334911485743 -705000 ekin = 1.17938915503837 | erot = 1.24076765314074 | epot = -11.553505923137 | etot = -9.1333491149579 -706000 ekin = 1.18994261306683 | erot = 1.25622348494622 | epot = -11.5795152130485 | etot = -9.13334911503546 -707000 ekin = 1.19660107195869 | erot = 1.27122780267335 | epot = -11.6011779897132 | etot = -9.13334911508118 -708000 ekin = 1.19885615187048 | erot = 1.28546332267694 | epot = -11.6176685896373 | etot = -9.13334911508987 -709000 ekin = 1.19651981509827 | erot = 1.29888532038517 | epot = -11.6287542505434 | etot = -9.13334911506 -710000 ekin = 1.18969957497472 | erot = 1.31177606554499 | epot = -11.6348247555143 | etot = -9.13334911499455 -711000 ekin = 1.1787538760317 | erot = 1.3247479148329 | epot = -11.6368509057657 | etot = -9.13334911490108 -712000 ekin = 1.16423391784202 | erot = 1.33868945229471 | epot = -11.6362724849272 | etot = -9.13334911479043 -713000 ekin = 1.14681758773388 | erot = 1.35466305351125 | epot = -11.634829755923 | etot = -9.13334911467782 -714000 ekin = 1.12724173590936 | erot = 1.37373509014309 | epot = -11.6343259406299 | etot = -9.13334911457743 -715000 ekin = 1.10624050750221 | erot = 1.39681075798059 | epot = -11.636400379986 | etot = -9.13334911450316 -716000 ekin = 1.08449847089202 | erot = 1.42446438144908 | epot = -11.6423119668073 | etot = -9.13334911446624 -717000 ekin = 1.06262586730476 | erot = 1.45678801963507 | epot = -11.6527630014134 | etot = -9.13334911447358 -718000 ekin = 1.04116056517941 | erot = 1.49328580499488 | epot = -11.6677954846997 | etot = -9.13334911452541 -719000 ekin = 1.02059756446808 | erot = 1.53283565407152 | epot = -11.6867823331548 | etot = -9.1333491146152 -720000 ekin = 1.0014427609145 | erot = 1.57373478108394 | epot = -11.7085266567279 | etot = -9.13334911472945 -721000 ekin = 0.984282698240367 | erot = 1.61383653731675 | epot = -11.7314683504059 | etot = -9.13334911484873 -722000 ekin = 0.969856334574407 | erot = 1.65076935459341 | epot = -11.7539748041227 | etot = -9.13334911495492 -723000 ekin = 0.959109074095759 | erot = 1.68219090541347 | epot = -11.7746490945311 | etot = -9.13334911502187 -724000 ekin = 0.953206498551804 | erot = 1.70610525280783 | epot = -11.7926608663973 | etot = -9.13334911503771 -725000 ekin = 0.953487871458015 | erot = 1.72112406445722 | epot = -11.8079610509135 | etot = -9.13334911499828 -726000 ekin = 0.961348420448175 | erot = 1.7266421875677 | epot = -11.8213397229277 | etot = -9.13334911491184 -727000 ekin = 0.978055186999046 | erot = 1.72290320033124 | epot = -11.8343075021266 | etot = -9.13334911479628 -728000 ekin = 1.00452582497673 | erot = 1.71095374107487 | epot = -11.8488286807248 | etot = -9.13334911467315 -729000 ekin = 1.04110137579934 | erot = 1.69252215341149 | epot = -11.8669726437798 | etot = -9.13334911456893 -730000 ekin = 1.08735958690386 | erot = 1.66981008958264 | epot = -11.890518790993 | etot = -9.13334911450653 -731000 ekin = 1.1420041837516 | erot = 1.64524141706267 | epot = -11.920594715318 | etot = -9.1333491145037 -732000 ekin = 1.20285318014365 | erot = 1.62119095713356 | epot = -11.9573932518487 | etot = -9.13334911457145 -733000 ekin = 1.26692596391617 | erot = 1.5997652891012 | epot = -12.0000403677204 | etot = -9.13334911470305 -734000 ekin = 1.33064406418141 | erot = 1.58254289880734 | epot = -12.0465360778975 | etot = -9.13334911490875 -735000 ekin = 1.39013484388619 | erot = 1.57032898633438 | epot = -12.0938129453804 | etot = -9.13334911515982 -736000 ekin = 1.44157509139699 | erot = 1.56317476788781 | epot = -12.1380989747131 | etot = -9.13334911542835 -737000 ekin = 1.48157845589818 | erot = 1.56044545881657 | epot = -12.1753730303924 | etot = -9.13334911567769 -738000 ekin = 1.50757504378139 | erot = 1.56100911667208 | epot = -12.2019332763223 | etot = -9.13334911586887 -739000 ekin = 1.51813561812423 | erot = 1.56352092529645 | epot = -12.2150056593871 | etot = -9.13334911596644 -740000 ekin = 1.5131891484932 | erot = 1.56675183785207 | epot = -12.2132901022912 | etot = -9.13334911594598 -741000 ekin = 1.49408865830106 | erot = 1.56989906104169 | epot = -12.1973368351425 | etot = -9.13334911579973 -742000 ekin = 1.46350061535612 | erot = 1.57280025700805 | epot = -12.1696499879058 | etot = -9.13334911554164 -743000 ekin = 1.42512524133835 | erot = 1.5759331060082 | epot = -12.1344074625141 | etot = -9.13334911516755 -744000 ekin = 1.38338487585248 | erot = 1.58054361278335 | epot = -12.0972776034333 | etot = -9.13334911479746 -745000 ekin = 1.34281951273925 | erot = 1.58823582840579 | epot = -12.0644044556005 | etot = -9.13334911445543 -746000 ekin = 1.3074733476531 | erot = 1.60047096980707 | epot = -12.041293431658 | etot = -9.13334911419779 -747000 ekin = 1.28046646005374 | erot = 1.61821768665581 | epot = -12.0320332608023 | etot = -9.13334911409271 -748000 ekin = 1.26367955923549 | erot = 1.64132893143149 | epot = -12.0383576048368 | etot = -9.13334911416977 -749000 ekin = 1.25742934419916 | erot = 1.66831440024107 | epot = -12.0590928588777 | etot = -9.1333491144375 -750000 ekin = 1.26047795507714 | erot = 1.69628448614349 | epot = -12.0901115560711 | etot = -9.13334911485048 -751000 ekin = 1.27026186447005 | erot = 1.72133386885556 | epot = -12.1249448486651 | etot = -9.13334911533951 -752000 ekin = 1.28339547086213 | erot = 1.7391907550537 | epot = -12.1559353417243 | etot = -9.13334911580849 -753000 ekin = 1.29635957466465 | erot = 1.74596876191514 | epot = -12.1756774527986 | etot = -9.1333491162188 -754000 ekin = 1.30599158740738 | erot = 1.73885024062937 | epot = -12.1781909444246 | etot = -9.13334911638781 -755000 ekin = 1.31024888115925 | erot = 1.71683511467824 | epot = -12.1604331121785 | etot = -9.13334911634098 -756000 ekin = 1.30846938321297 | erot = 1.68097972249326 | epot = -12.1227982217976 | etot = -9.13334911609136 -757000 ekin = 1.30124985041155 | erot = 1.63419006476318 | epot = -12.0687890308635 | etot = -9.13334911568874 -758000 ekin = 1.29019641090291 | erot = 1.58073563388876 | epot = -12.0042811599956 | etot = -9.13334911520392 -759000 ekin = 1.27761222227388 | erot = 1.52554636406421 | epot = -11.9365077010364 | etot = -9.13334911469834 -760000 ekin = 1.26609069506515 | erot = 1.47348693038562 | epot = -11.8729267397093 | etot = -9.13334911425857 -761000 ekin = 1.25808964011373 | erot = 1.42869550462559 | epot = -11.8201342586628 | etot = -9.13334911392351 -762000 ekin = 1.2557222220027 | erot = 1.39407442311413 | epot = -11.7831457588655 | etot = -9.13334911374866 -763000 ekin = 1.26054534569423 | erot = 1.37090045944292 | epot = -11.7647949188326 | etot = -9.13334911369551 -764000 ekin = 1.27353435439597 | erot = 1.35887199086497 | epot = -11.7657554590525 | etot = -9.13334911379152 -765000 ekin = 1.29496682599499 | erot = 1.35616457698383 | epot = -11.7844805169715 | etot = -9.13334911399271 -766000 ekin = 1.32454629041756 | erot = 1.35977679503123 | epot = -11.8176721997117 | etot = -9.13334911426287 -767000 ekin = 1.36163954271379 | erot = 1.36618632224179 | epot = -11.8611749795103 | etot = -9.13334911455469 -768000 ekin = 1.40531019892094 | erot = 1.37181010083784 | epot = -11.9104694145876 | etot = -9.13334911482879 -769000 ekin = 1.45446512868536 | erot = 1.37353498051673 | epot = -11.9613492242422 | etot = -9.13334911504015 -770000 ekin = 1.50793050151783 | erot = 1.36921125650349 | epot = -12.0104908732572 | etot = -9.13334911523587 -771000 ekin = 1.56389616692798 | erot = 1.35775090661774 | epot = -12.0549961888034 | etot = -9.13334911525767 -772000 ekin = 1.62113703503969 | erot = 1.33970323505823 | epot = -12.0941893852864 | etot = -9.13334911518849 -773000 ekin = 1.67872851568979 | erot = 1.3170298298989 | epot = -12.1291074606507 | etot = -9.13334911506197 -774000 ekin = 1.73569257108243 | erot = 1.29264163251396 | epot = -12.1616833185185 | etot = -9.13334911492206 -775000 ekin = 1.79085656132941 | erot = 1.26988000053024 | epot = -12.1940856766708 | etot = -9.13334911481117 -776000 ekin = 1.84276100467541 | erot = 1.25197534039084 | epot = -12.2280854598246 | etot = -9.13334911475839 -777000 ekin = 1.88967118603039 | erot = 1.24159765892512 | epot = -12.2646179597273 | etot = -9.1333491147718 -778000 ekin = 1.9297162225995 | erot = 1.24057583215499 | epot = -12.303641169595 | etot = -9.13334911484054 -779000 ekin = 1.9611316425415 | erot = 1.24980912494295 | epot = -12.3442898824248 | etot = -9.13334911494038 -780000 ekin = 1.98254203385539 | erot = 1.26932045667715 | epot = -12.3852116055761 | etot = -9.13334911504356 -781000 ekin = 1.9932140640502 | erot = 1.29840823519191 | epot = -12.4249714143716 | etot = -9.13334911512951 -782000 ekin = 1.99321095940136 | erot = 1.33580885492537 | epot = -12.4623689295147 | etot = -9.13334911518796 -783000 ekin = 1.98342491292877 | erot = 1.37983642298654 | epot = -12.4966104511329 | etot = -9.13334911521759 -784000 ekin = 1.96551238429458 | erot = 1.42849371621366 | epot = -12.5273552156782 | etot = -9.13334911516994 -785000 ekin = 1.94195910111536 | erot = 1.4796134882178 | epot = -12.5549217044944 | etot = -9.13334911516124 -786000 ekin = 1.91549982325668 | erot = 1.53087711626571 | epot = -12.5797260546585 | etot = -9.13334911513609 -787000 ekin = 1.88902915932762 | erot = 1.57997565975501 | epot = -12.6023539341757 | etot = -9.13334911509307 -788000 ekin = 1.8655374655374 | erot = 1.62478646024939 | epot = -12.6236730408243 | etot = -9.13334911503753 -789000 ekin = 1.84793067283938 | erot = 1.66350572426187 | epot = -12.6447855120654 | etot = -9.13334911496417 -790000 ekin = 1.83884831411928 | erot = 1.69477325871393 | epot = -12.6669706877276 | etot = -9.13334911489441 -791000 ekin = 1.84038435201287 | erot = 1.717681278482 | epot = -12.6914147453501 | etot = -9.1333491148552 -792000 ekin = 1.85374621231071 | erot = 1.73169683790039 | epot = -12.7187921650887 | etot = -9.13334911487764 -793000 ekin = 1.87892178729581 | erot = 1.7365357692381 | epot = -12.7488066715196 | etot = -9.13334911498573 -794000 ekin = 1.9144051004538 | erot = 1.73204169927541 | epot = -12.7797959149079 | etot = -9.13334911517866 -795000 ekin = 1.95726697872445 | erot = 1.7181897621696 | epot = -12.8088058563145 | etot = -9.13334911542047 -796000 ekin = 2.00360851779741 | erot = 1.69525335458669 | epot = -12.8322109880317 | etot = -9.13334911564764 -797000 ekin = 2.04914358120541 | erot = 1.66405946741293 | epot = -12.8465521644082 | etot = -9.13334911578984 -798000 ekin = 2.08995546227646 | erot = 1.62623745951928 | epot = -12.8495420375983 | etot = -9.13334911580259 -799000 ekin = 2.12309292251455 | erot = 1.58427028115591 | epot = -12.8407123193571 | etot = -9.13334911568662 -800000 ekin = 2.14682990847798 | erot = 1.54126138558611 | epot = -12.8214404095459 | etot = -9.13334911548182 -801000 ekin = 2.16058282773072 | erot = 1.50048202046291 | epot = -12.7944139634394 | etot = -9.13334911524581 -802000 ekin = 2.16461511109769 | erot = 1.46486615502033 | epot = -12.7628303811484 | etot = -9.13334911503038 -803000 ekin = 2.15969104316893 | erot = 1.43661335441228 | epot = -12.7296535124497 | etot = -9.13334911486855 -804000 ekin = 2.14679128688362 | erot = 1.41698988507324 | epot = -12.697130286716 | etot = -9.13334911475917 -805000 ekin = 2.12692065944467 | erot = 1.40638520513925 | epot = -12.6666549793083 | etot = -9.13334911472434 -806000 ekin = 2.10099028264049 | erot = 1.40422932574232 | epot = -12.6385687231435 | etot = -9.13334911476072 -807000 ekin = 2.0698276384243 | erot = 1.40909451157967 | epot = -12.6122712648421 | etot = -9.1333491148381 -808000 ekin = 2.03419092298425 | erot = 1.41919422166235 | epot = -12.5867342595753 | etot = -9.13334911492871 -809000 ekin = 1.99478586656647 | erot = 1.4323885834066 | epot = -12.5605235650258 | etot = -9.13334911505277 -810000 ekin = 1.95230744547314 | erot = 1.44625258192792 | epot = -12.5319091425763 | etot = -9.13334911517529 -811000 ekin = 1.90747094189393 | erot = 1.45847148723586 | epot = -12.4992915444127 | etot = -9.13334911528296 -812000 ekin = 1.86102893103176 | erot = 1.4670396354885 | epot = -12.4614176818835 | etot = -9.13334911536329 -813000 ekin = 1.81416432243969 | erot = 1.47049868907969 | epot = -12.4180121266556 | etot = -9.13334911513622 -814000 ekin = 1.7690292616789 | erot = 1.46826739311699 | epot = -12.3706457700814 | etot = -9.13334911528547 -815000 ekin = 1.71533069952221 | erot = 1.45797598424745 | epot = -12.3066557947942 | etot = -9.13334911102453 -816000 ekin = 1.68468183703207 | erot = 1.43935942019696 | epot = -12.257390367637 | etot = -9.13334911040796 -817000 ekin = 1.67569540451596 | erot = 1.42022759193342 | epot = -12.2292721045984 | etot = -9.13334910814902 -818000 ekin = 1.65431804078292 | erot = 1.40071144600214 | epot = -12.1883785945463 | etot = -9.13334910776125 -819000 ekin = 1.63740188371185 | erot = 1.3825693171682 | epot = -12.1533203082661 | etot = -9.13334910738609 -820000 ekin = 1.62512170450201 | erot = 1.36928168852872 | epot = -12.127752500055 | etot = -9.13334910702429 -821000 ekin = 1.61915909097238 | erot = 1.36404110715767 | epot = -12.116549304838 | etot = -9.13334910670795 -822000 ekin = 1.62172343975997 | erot = 1.36925913747531 | epot = -12.1243316837534 | etot = -9.13334910651813 -823000 ekin = 1.63427494812674 | erot = 1.38616632190425 | epot = -12.1537903765404 | etot = -9.13334910650937 -824000 ekin = 1.65698382618117 | erot = 1.41459711184826 | epot = -12.2049300447226 | etot = -9.13334910669317 -825000 ekin = 1.68854753273754 | erot = 1.4530163184112 | epot = -12.2749129581874 | etot = -9.13334910703868 -826000 ekin = 1.72638863496182 | erot = 1.49875661578855 | epot = -12.3584943582387 | etot = -9.13334910748834 -827000 ekin = 1.76710423380894 | erot = 1.5483943923347 | epot = -12.4488477341201 | etot = -9.13334910797649 -828000 ekin = 1.80698482334212 | erot = 1.59818184900584 | epot = -12.5385157807928 | etot = -9.13334910844479 -829000 ekin = 1.84246939970371 | erot = 1.64447465717353 | epot = -12.6202931657229 | etot = -9.13334910884565 -830000 ekin = 1.87048980343784 | erot = 1.68412933438467 | epot = -12.6879682469633 | etot = -9.13334910914077 -831000 ekin = 1.88871335828315 | erot = 1.71486645417632 | epot = -12.7369289217598 | etot = -9.13334910930037 -832000 ekin = 1.89569916792215 | erot = 1.73558694751606 | epot = -12.7646352247433 | etot = -9.13334910930512 -833000 ekin = 1.89096344935919 | erot = 1.74659447551767 | epot = -12.7709070340313 | etot = -9.13334910915446 -834000 ekin = 1.87493429545044 | erot = 1.74964392180392 | epot = -12.7579273261441 | etot = -9.13334910888973 -835000 ekin = 1.84878280514188 | erot = 1.74762027308111 | epot = -12.7297521867477 | etot = -9.13334910852467 -836000 ekin = 1.81414476909458 | erot = 1.74421722088821 | epot = -12.6917110981233 | etot = -9.13334910814055 -837000 ekin = 1.77277875467178 | erot = 1.74335285139621 | epot = -12.6494807138721 | etot = -9.13334910780415 -838000 ekin = 1.72624445531291 | erot = 1.74841404792742 | epot = -12.6080076108072 | etot = -9.13334910756691 -839000 ekin = 1.67568816110695 | erot = 1.76165550554617 | epot = -12.5706927741087 | etot = -9.13334910745559 -840000 ekin = 1.62179135099361 | erot = 1.78387657046074 | epot = -12.5390170289109 | etot = -9.13334910745657 -841000 ekin = 1.56488441151228 | erot = 1.81456573943011 | epot = -12.5127992584808 | etot = -9.13334910753844 -842000 ekin = 1.50517399563012 | erot = 1.85205645865189 | epot = -12.4905795619798 | etot = -9.13334910769775 -843000 ekin = 1.44300548284013 | erot = 1.89358112522623 | epot = -12.4699357158733 | etot = -9.1333491078069 -844000 ekin = 1.37906620630961 | erot = 1.9363968518669 | epot = -12.4488121660479 | etot = -9.13334910787136 -845000 ekin = 1.31446352833253 | erot = 1.97812996436854 | epot = -12.4259426005726 | etot = -9.13334910787156 -846000 ekin = 1.2506869232932 | erot = 2.01700234954142 | epot = -12.4010383806382 | etot = -9.13334910780356 -847000 ekin = 1.18947724707827 | erot = 2.05204320492274 | epot = -12.3748695596767 | etot = -9.13334910767568 -848000 ekin = 1.13265732504563 | erot = 2.08314733278718 | epot = -12.3491537653375 | etot = -9.13334910750474 -849000 ekin = 1.08197657769804 | erot = 2.11099249695246 | epot = -12.3263181819604 | etot = -9.1333491073099 -850000 ekin = 1.03899924537826 | erot = 2.13684654285134 | epot = -12.3091948953427 | etot = -9.13334910711305 -851000 ekin = 1.00503792489466 | erot = 2.16230618699749 | epot = -12.3006932188269 | etot = -9.13334910693474 -852000 ekin = 0.981116857869625 | erot = 2.18901371773925 | epot = -12.3034796824018 | etot = -9.13334910679296 -853000 ekin = 0.967947652220943 | erot = 2.21839549972771 | epot = -12.3196922586521 | etot = -9.13334910670346 -854000 ekin = 0.965908910686514 | erot = 2.25145766401094 | epot = -12.3507156813713 | etot = -9.13334910667388 -855000 ekin = 0.975031148290714 | erot = 2.28866143868334 | epot = -12.3970416936804 | etot = -9.13334910670631 -856000 ekin = 0.994993726116716 | erot = 2.32988587266416 | epot = -12.4582287055777 | etot = -9.13334910679682 -857000 ekin = 1.02514000045904 | erot = 2.37447147764261 | epot = -12.5329605850375 | etot = -9.13334910693581 -858000 ekin = 1.06451194043056 | erot = 2.42132581263801 | epot = -12.619186860179 | etot = -9.13334910711044 -859000 ekin = 1.11189872921113 | erot = 2.46906217646869 | epot = -12.7143100129879 | etot = -9.13334910730811 -860000 ekin = 1.1658880043274 | erot = 2.51613734357253 | epot = -12.8153744554191 | etot = -9.13334910751921 -861000 ekin = 1.22490604809786 | erot = 2.56095681693251 | epot = -12.9192119727698 | etot = -9.13334910773946 -862000 ekin = 1.2872363258061 | erot = 2.60192847235973 | epot = -13.0225139061362 | etot = -9.1333491079704 -863000 ekin = 1.35101431938244 | erot = 2.63746581474711 | epot = -13.1218292423458 | etot = -9.13334910821624 -864000 ekin = 1.41420820518659 | erot = 2.66596355874005 | epot = -13.2135208724068 | etot = -9.13334910848016 -865000 ekin = 1.47460562928785 | erot = 2.6857819546387 | epot = -13.2937366926867 | etot = -9.13334910876018 -866000 ekin = 1.52983303720772 | erot = 2.69527584727129 | epot = -13.3584579935244 | etot = -9.13334910904542 -867000 ekin = 1.57743376516812 | erot = 2.6928893309621 | epot = -13.4036722054452 | etot = -9.13334910931502 -868000 ekin = 1.61502389037303 | erot = 2.67731200500682 | epot = -13.4256850049196 | etot = -9.13334910953978 -869000 ekin = 1.64053051308163 | erot = 2.6476662552779 | epot = -13.4215458780457 | etot = -9.13334910968619 -870000 ekin = 1.65249590024982 | erot = 2.60367561916209 | epot = -13.3895206291353 | etot = -9.13334910972337 -871000 ekin = 1.65040511753768 | erot = 2.54576053414292 | epot = -13.3295147613111 | etot = -9.1333491096305 -872000 ekin = 1.63497077370826 | erot = 2.47502461263164 | epot = -13.2433444957426 | etot = -9.13334910940269 -873000 ekin = 1.60829551086271 | erot = 2.39312864670762 | epot = -13.1347732666248 | etot = -9.1333491090545 -874000 ekin = 1.57383856497694 | erot = 2.30208675135929 | epot = -13.0092744249551 | etot = -9.13334910861885 -875000 ekin = 1.53613967512438 | erot = 2.20404109164597 | epot = -12.8735298749149 | etot = -9.1333491081445 -876000 ekin = 1.50030007471464 | erot = 2.10106901468353 | epot = -12.7347181970869 | etot = -9.13334910768869 -877000 ekin = 1.47128183650108 | erot = 1.99505592486885 | epot = -12.5996868686778 | etot = -9.13334910730782 -878000 ekin = 1.45315269235 | erot = 1.88764504253699 | epot = -12.4741468419323 | etot = -9.13334910704534 -879000 ekin = 1.4484500959266 | erot = 1.78026193724842 | epot = -12.3620611400946 | etot = -9.13334910691957 -880000 ekin = 1.45783397194386 | erot = 1.67420503622016 | epot = -12.2653881150821 | etot = -9.13334910691806 -881000 ekin = 1.48012455416753 | erot = 1.57078382964449 | epot = -12.1842574908138 | etot = -9.13334910700176 -882000 ekin = 1.51270015737059 | erot = 1.47147015192501 | epot = -12.1175194164142 | etot = -9.13334910711862 -883000 ekin = 1.55211568291773 | erot = 1.37801244883105 | epot = -12.0634772389701 | etot = -9.13334910722133 -884000 ekin = 1.59475301549695 | erot = 1.29246300163005 | epot = -12.0205651244067 | etot = -9.13334910727973 -885000 ekin = 1.63734681492245 | erot = 1.21709221485168 | epot = -11.9877881370588 | etot = -9.13334910728466 -886000 ekin = 1.6773121130015 | erot = 1.15420415260407 | epot = -11.9648653728497 | etot = -9.13334910724412 -887000 ekin = 1.71288068345535 | erot = 1.10590165063719 | epot = -11.9521314412674 | etot = -9.13334910717484 -888000 ekin = 1.74309500656915 | erot = 1.07385834530941 | epot = -11.950302458975 | etot = -9.13334910709643 -889000 ekin = 1.76770969091231 | erot = 1.05913784424334 | epot = -11.9601966421835 | etot = -9.13334910702782 -890000 ekin = 1.78703240996185 | erot = 1.06207375035186 | epot = -11.9824552673014 | etot = -9.13334910698768 -891000 ekin = 1.80172329224763 | erot = 1.08220747466305 | epot = -12.0172798739035 | etot = -9.13334910699285 -892000 ekin = 1.81257293682635 | erot = 1.11828058018264 | epot = -12.0642026240649 | etot = -9.13334910705593 -893000 ekin = 1.82028982711442 | erot = 1.16828769625092 | epot = -12.1219266305462 | etot = -9.13334910718089 -894000 ekin = 1.82533649728179 | erot = 1.22960280171653 | epot = -12.1882884063592 | etot = -9.13334910736086 -895000 ekin = 1.82785071659427 | erot = 1.2991877547128 | epot = -12.2603875788832 | etot = -9.13334910757614 -896000 ekin = 1.82766966747743 | erot = 1.37387583336524 | epot = -12.3348946086395 | etot = -9.13334910779684 -897000 ekin = 1.82444603807961 | erot = 1.45069893544394 | epot = -12.4084940815133 | etot = -9.13334910798977 -898000 ekin = 1.81781661005541 | erot = 1.52720356356609 | epot = -12.4783692817485 | etot = -9.13334910812701 -899000 ekin = 1.80756915109155 | erot = 1.60168843028858 | epot = -12.5426066895729 | etot = -9.13334910819277 -900000 ekin = 1.79375843955379 | erot = 1.67330364931526 | epot = -12.6004111970576 | etot = -9.13334910818851 -901000 ekin = 1.77674318475336 | erot = 1.74197941465947 | epot = -12.6520717075445 | etot = -9.13334910813171 -902000 ekin = 1.75714245727909 | erot = 1.80819394408805 | epot = -12.6986855094183 | etot = -9.13334910805119 -903000 ekin = 1.7357334444054 | erot = 1.87263325992122 | epot = -12.7417158123058 | etot = -9.13334910797918 -904000 ekin = 1.71332625907535 | erot = 1.93582474193924 | epot = -12.782500108957 | etot = -9.13334910794242 -905000 ekin = 1.69065428569354 | erot = 1.99783248441353 | epot = -12.8218358780628 | etot = -9.1333491079557 -906000 ekin = 1.66831072855137 | erot = 2.05808381419499 | epot = -12.8597436507661 | etot = -9.13334910801975 -907000 ekin = 1.64674588303028 | erot = 2.11535919823548 | epot = -12.8954541893857 | etot = -9.13334910811994 -908000 ekin = 1.62631907113306 | erot = 2.16793324012268 | epot = -12.9276014194903 | etot = -9.13334910823454 -909000 ekin = 1.60738004099874 | erot = 2.21381581983028 | epot = -12.9545449691698 | etot = -9.13334910834077 -910000 ekin = 1.59034402491101 | erot = 2.25102295600898 | epot = -12.9747160893416 | etot = -9.13334910842156 -911000 ekin = 1.57572782710831 | erot = 2.27781488082938 | epot = -12.9868918164058 | etot = -9.13334910846814 -912000 ekin = 1.5641305468329 | erot = 2.29287003004535 | epot = -12.9903496853576 | etot = -9.13334910847936 -913000 ekin = 1.5561639873769 | erot = 2.29539983334633 | epot = -12.9849129291808 | etot = -9.13334910845755 -914000 ekin = 1.55235379274342 | erot = 2.2852276038725 | epot = -12.970930505022 | etot = -9.13334910840612 -915000 ekin = 1.55303636075847 | erot = 2.26284508697262 | epot = -12.94923055606 | etot = -9.13334910832891 -916000 ekin = 1.5582700337321 | erot = 2.22943339360812 | epot = -12.9210525355727 | etot = -9.13334910823245 -917000 ekin = 1.567769240557 | erot = 2.18681551598724 | epot = -12.8879338646715 | etot = -9.13334910812723 -918000 ekin = 1.58086450735443 | erot = 2.13731406706596 | epot = -12.8515276824492 | etot = -9.1333491080288 -919000 ekin = 1.5964919092129 | erot = 2.08351907893934 | epot = -12.8133600961054 | etot = -9.13334910795319 -920000 ekin = 1.613218928833 | erot = 2.02800735916595 | epot = -12.7745753959116 | etot = -9.13334910791269 -921000 ekin = 1.62931395437424 | erot = 1.97307497750711 | epot = -12.7357380397945 | etot = -9.13334910791311 -922000 ekin = 1.64286104746403 | erot = 1.9205387034094 | epot = -12.6967488588242 | etot = -9.13334910795072 -923000 ekin = 1.65191234390798 | erot = 1.87163759208079 | epot = -12.6568990440028 | etot = -9.13334910801399 -924000 ekin = 1.65466206201181 | erot = 1.82703710613301 | epot = -12.6150482762312 | etot = -9.1333491080864 -925000 ekin = 1.64962158356019 | erot = 1.7869168012849 | epot = -12.5698874929949 | etot = -9.13334910814982 -926000 ekin = 1.63577435705856 | erot = 1.75111283230762 | epot = -12.5202362975531 | etot = -9.13334910818689 -927000 ekin = 1.61269412580932 | erot = 1.71928618607917 | epot = -12.4653294200718 | etot = -9.13334910818336 -928000 ekin = 1.58061327338363 | erot = 1.69109387512973 | epot = -12.4050562566428 | etot = -9.13334910812944 -929000 ekin = 1.54043465718537 | erot = 1.66634444993708 | epot = -12.3401282151431 | etot = -9.1333491080206 -930000 ekin = 1.49368612296874 | erot = 1.64511875929371 | epot = -12.272153990122 | etot = -9.13334910785959 -931000 ekin = 1.44242020035585 | erot = 1.62783092394188 | epot = -12.2036002319551 | etot = -9.13334910765736 -932000 ekin = 1.38906420477755 | erot = 1.6152004876811 | epot = -12.1376137998939 | etot = -9.13334910743527 -933000 ekin = 1.33622958395961 | erot = 1.60811568410308 | epot = -12.0776943752853 | etot = -9.13334910722259 -934000 ekin = 1.2864948698278 | erot = 1.60739378972964 | epot = -12.0272377666119 | etot = -9.13334910705443 -935000 ekin = 1.24218246525189 | erot = 1.61347919083567 | epot = -11.9890107630518 | etot = -9.13334910696425 -936000 ekin = 1.20515312897568 | erot = 1.62614770366198 | epot = -11.9646499396149 | etot = -9.13334910697722 -937000 ekin = 1.17664231216342 | erot = 1.64429583354988 | epot = -11.954287252818 | etot = -9.13334910710468 -938000 ekin = 1.15716006420355 | erot = 1.66588444175493 | epot = -11.956393613298 | etot = -9.13334910733952 -939000 ekin = 1.1464717171079 | erot = 1.68810326831979 | epot = -11.9679240930744 | etot = -9.13334910764671 -940000 ekin = 1.14367004080966 | erot = 1.70771457433986 | epot = -11.9847337231458 | etot = -9.13334910799624 -941000 ekin = 1.14733884563068 | erot = 1.72149292700232 | epot = -12.0021808809547 | etot = -9.13334910832172 -942000 ekin = 1.15580134680235 | erot = 1.72687300440463 | epot = -12.0160234597692 | etot = -9.13334910856219 -943000 ekin = 1.1674372951318 | erot = 1.72249936625656 | epot = -12.0232857700532 | etot = -9.13334910866488 -944000 ekin = 1.18103106474372 | erot = 1.70858712464011 | epot = -12.022967297985 | etot = -9.13334910860112 -945000 ekin = 1.19606804453646 | erot = 1.68696892706896 | epot = -12.0163860799882 | etot = -9.13334910838277 -946000 ekin = 1.21284058109418 | erot = 1.66075870249184 | epot = -12.006948391658 | etot = -9.13334910807199 -947000 ekin = 1.23222210572278 | erot = 1.6336701113943 | epot = -11.9992413248879 | etot = -9.13334910777082 -948000 ekin = 1.25509690715209 | erot = 1.60916358071798 | epot = -11.9976095954562 | etot = -9.13334910758614 -949000 ekin = 1.28167104220565 | erot = 1.58969080393768 | epot = -12.0047109537229 | etot = -9.13334910757956 -950000 ekin = 1.31105510038024 | erot = 1.57628415674479 | epot = -12.0206883648626 | etot = -9.13334910773754 -951000 ekin = 1.34140314928621 | erot = 1.56859135849714 | epot = -12.0433436157658 | etot = -9.13334910798244 -952000 ekin = 1.37054117668943 | erot = 1.56526000759068 | epot = -12.0691502925011 | etot = -9.13334910822102 -953000 ekin = 1.39670348101787 | erot = 1.56444621742151 | epot = -12.0944988068312 | etot = -9.13334910839178 -954000 ekin = 1.418975292381 | erot = 1.56423287014588 | epot = -12.1165572710088 | etot = -9.13334910848189 -955000 ekin = 1.43729048070642 | erot = 1.56287479952712 | epot = -12.1335143887448 | etot = -9.13334910851126 -956000 ekin = 1.4521106633277 | erot = 1.5589293854746 | epot = -12.1443891573079 | etot = -9.13334910850558 -957000 ekin = 1.46402190623311 | erot = 1.55132217595963 | epot = -12.1486931906758 | etot = -9.1333491084831 -958000 ekin = 1.47342593725724 | erot = 1.53954965711569 | epot = -12.1463247028086 | etot = -9.13334910843571 -959000 ekin = 1.48038578494991 | erot = 1.52394133601144 | epot = -12.1376762293203 | etot = -9.1333491083589 -960000 ekin = 1.48460604034119 | erot = 1.50575363436951 | epot = -12.123708782956 | etot = -9.13334910824526 -961000 ekin = 1.48549975936096 | erot = 1.48721075412105 | epot = -12.1060596215745 | etot = -9.1333491080925 -962000 ekin = 1.48229853496308 | erot = 1.47141202583098 | epot = -12.0870596687005 | etot = -9.13334910790645 -963000 ekin = 1.4741760327198 | erot = 1.46210240867199 | epot = -12.0696275490933 | etot = -9.13334910770152 -964000 ekin = 1.46036644524797 | erot = 1.46332191688881 | epot = -12.0570374696332 | etot = -9.13334910749639 -965000 ekin = 1.44026662181698 | erot = 1.47896324786388 | epot = -12.0525789769985 | etot = -9.13334910731761 -966000 ekin = 1.41351583400278 | erot = 1.51227943251815 | epot = -12.0591443737115 | etot = -9.13334910719058 -967000 ekin = 1.38005134111899 | erot = 1.56539665062779 | epot = -12.0787970988869 | etot = -9.13334910714008 -968000 ekin = 1.34025482724314 | erot = 1.6388568627753 | epot = -12.1124607971947 | etot = -9.13334910717624 -969000 ekin = 1.29476921981363 | erot = 1.73132793710989 | epot = -12.1594462642464 | etot = -9.13334910732287 -970000 ekin = 1.24442005392726 | erot = 1.83972520712881 | epot = -12.217494368596 | etot = -9.1333491075399 -971000 ekin = 1.19046696427247 | erot = 1.95943091409806 | epot = -12.2832469861666 | etot = -9.13334910779604 -972000 ekin = 1.13463097113647 | erot = 2.08475088502996 | epot = -12.3527309642158 | etot = -9.13334910804932 -973000 ekin = 1.07911059567858 | erot = 2.20953944502461 | epot = -12.4219991489609 | etot = -9.13334910825774 -974000 ekin = 1.02657367041557 | erot = 2.32774347840719 | epot = -12.4876662572468 | etot = -9.13334910842406 -975000 ekin = 0.979977932768277 | erot = 2.43392801404807 | epot = -12.5472550553029 | etot = -9.13334910848655 -976000 ekin = 0.942304887100931 | erot = 2.52399013956154 | epot = -12.5996441351357 | etot = -9.13334910847322 -977000 ekin = 0.916335295707905 | erot = 2.59517570124579 | epot = -12.6448601053641 | etot = -9.13334910841037 -978000 ekin = 0.90431642289399 | erot = 2.64601698758131 | epot = -12.6836825188069 | etot = -9.13334910833155 -979000 ekin = 0.907654941511536 | erot = 2.67612704045953 | epot = -12.7171310902397 | etot = -9.13334910826865 -980000 ekin = 0.926700183439006 | erot = 2.68592744664022 | epot = -12.7459767383234 | etot = -9.1333491082442 -981000 ekin = 0.960659745242456 | erot = 2.67638285527366 | epot = -12.7703917087825 | etot = -9.13334910826642 -982000 ekin = 1.00766017971475 | erot = 2.64879736700748 | epot = -12.7898066550524 | etot = -9.13334910833016 -983000 ekin = 1.06493892794398 | erot = 2.60470505315865 | epot = -12.8029930895196 | etot = -9.13334910841693 -984000 ekin = 1.12913508942297 | erot = 2.54586103455185 | epot = -12.8083452324744 | etot = -9.13334910849963 -985000 ekin = 1.19663599745843 | erot = 2.47431116851685 | epot = -12.804296274524 | etot = -9.13334910854871 -986000 ekin = 1.26393164267929 | erot = 2.3924915963827 | epot = -12.7897723476014 | etot = -9.13334910853942 -987000 ekin = 1.32792910236552 | erot = 2.30329384117171 | epot = -12.764572051996 | etot = -9.13334910845872 -988000 ekin = 1.38618594051916 | erot = 2.21003704541292 | epot = -12.7295720942411 | etot = -9.133349108309 -989000 ekin = 1.43703663165432 | erot = 2.1163177663603 | epot = -12.6867035061219 | etot = -9.13334910810728 -990000 ekin = 1.47960743026485 | erot = 2.02574976476465 | epot = -12.6387063029103 | etot = -9.13334910788076 -991000 ekin = 1.51373724652975 | erot = 1.94164272477107 | epot = -12.5887290789609 | etot = -9.13334910766011 -992000 ekin = 1.53983818593236 | erot = 1.86668512516266 | epot = -12.539872418568 | etot = -9.13334910747295 -993000 ekin = 1.55873490674598 | erot = 1.8026898200528 | epot = -12.4947738341376 | etot = -9.13334910733883 -994000 ekin = 1.57151651515921 | erot = 1.75043914206067 | epot = -12.4553047644873 | etot = -9.13334910726744 -995000 ekin = 1.57942173437226 | erot = 1.70964079469052 | epot = -12.4224116363224 | etot = -9.13334910725962 -996000 ekin = 1.58376261673973 | erot = 1.67898574512825 | epot = -12.3960974691761 | etot = -9.1333491073081 -997000 ekin = 1.58587878576943 | erot = 1.65629050260393 | epot = -12.3755183957746 | etot = -9.1333491074012 -998000 ekin = 1.58710748473035 | erot = 1.63870906510968 | epot = -12.3591656573628 | etot = -9.13334910752281 -999000 ekin = 1.58875603201178 | erot = 1.62299637538288 | epot = -12.3451015150516 | etot = -9.13334910765698 -1000000 ekin = 1.59207001216863 | erot = 1.60581739807408 | epot = -12.3312365180243 | etot = -9.13334910778154 - 1000000 0.11793111 -1.2674127 0.034288999 -1.0739167 -1.3883882e-05 64000 -Loop time of 14.6434 on 1 procs for 1000000 steps with 10 atoms - -Performance: 59002.538 tau/day, 68289.974 timesteps/s -99.7% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 12.032 | 12.032 | 12.032 | 0.0 | 82.17 -Bond | 0.59079 | 0.59079 | 0.59079 | 0.0 | 4.03 -Neigh | 0.018165 | 0.018165 | 0.018165 | 0.0 | 0.12 -Comm | 0.18074 | 0.18074 | 0.18074 | 0.0 | 1.23 -Output | 0.097602 | 0.097602 | 0.097602 | 0.0 | 0.67 -Modify | 1.47 | 1.47 | 1.47 | 0.0 | 10.04 -Other | | 0.2538 | | | 1.73 - -Nlocal: 10.0000 ave 10 max 10 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 0.00000 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 37.0000 ave 37 max 37 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 37 -Ave neighs/atom = 3.7000000 -Ave special neighs/atom = 3.6000000 -Neighbor list builds = 1000 -Dangerous builds = 0 - -write_data last_config.${number}.* nocoeff -write_data last_config.1.* nocoeff -System init for write_data ... -Total wall time: 0:00:14 diff --git a/examples/PACKAGES/cgdna/examples/oxDNA/duplex1/log.27May21.duplex1.g++.4 b/examples/PACKAGES/cgdna/examples/oxDNA/duplex1/log.27May21.duplex1.g++.4 deleted file mode 100644 index da1a98817b..0000000000 --- a/examples/PACKAGES/cgdna/examples/oxDNA/duplex1/log.27May21.duplex1.g++.4 +++ /dev/null @@ -1,1170 +0,0 @@ -LAMMPS (27 May 2021) -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 oxdna -WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (../atom_vec_hybrid.cpp:157) -atom_modify sort 0 1.0 - -# Pair interactions require lists of neighbours to be calculated -neighbor 2.0 bin -neigh_modify every 1 delay 0 check yes - -read_data data.duplex1 -Reading data file ... - orthogonal box = (-20.000000 -20.000000 -20.000000) to (20.000000 20.000000 20.000000) - 1 by 2 by 2 MPI processor grid - reading atoms ... - 10 atoms - reading velocities ... - 10 velocities - scanning bonds ... - 2 = max bonds/atom - 10 ellipsoids - reading bonds ... - 8 bonds -Finding 1-2 1-3 1-4 neighbors ... - special bond factors lj: 0 0 0 - special bond factors coul: 0 0 0 - 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 = 0.001 seconds - read_data CPU = 0.005 seconds - -set atom * mass 3.1575 -Setting atom values ... - 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 -special_bonds lj 0 1 1 -Finding 1-2 1-3 1-4 neighbors ... - special bond factors lj: 0 1 1 - special bond factors coul: 0 0 0 - 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 = 0.000 seconds - -# 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 0.75 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 0.75 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/asphere -#fix 2 all langevin ${T} ${T} 2.5 457145 angmom 10 - -timestep 1e-5 - -#comm_style tiled -fix 3 all balance 1000 1.03 shift xyz 10 1.03 -comm_modify cutoff 3.8 - -compute quat all property/atom quatw quati quatj quatk - -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}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz -dump out all custom 1000 out.${number}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz -dump out all custom 1000 out.1.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz -dump_modify out sort id -dump_modify out format line "%d %d %d %22.15le %22.15le %22.15le %d %d %d %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le" - -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 = 2.9560004 - ghost atom cutoff = 3.8 - binsize = 1.4780002, bins = 28 28 28 - 4 neighbor lists, perpetual/occasional/extra = 4 0 0 - (1) pair oxdna/excv, perpetual - attributes: half, newton off - pair build: half/bin/newtoff - stencil: full/bin/3d - bin: standard - (2) pair oxdna/hbond, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (3) pair oxdna/xstk, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (4) pair oxdna/coaxstk, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none -0 ekin = 1.10853632272819 | erot = 2.81573649976629 | epot = -13.057621953437 | etot = -9.13334913094248 -Per MPI rank memory allocation (min/avg/max) = 9.105 | 9.111 | 9.117 Mbytes -Step Temp E_pair E_mol TotEng Press Volume - 0 0.082113802 -1.3488546 0.043092397 -1.1949086 -4.6816211e-05 64000 -1000 ekin = 1.08024346604046 | erot = 2.90873406534668 | epot = -13.1223266626202 | etot = -9.1333491312331 -2000 ekin = 1.05028450914436 | erot = 2.98006324808558 | epot = -13.1636968886591 | etot = -9.13334913142917 -3000 ekin = 1.01964458529397 | erot = 3.02592193798632 | epot = -13.1789156547658 | etot = -9.13334913148548 -4000 ekin = 0.989515033089525 | erot = 3.04428486059471 | epot = -13.1671490250723 | etot = -9.1333491313881 -5000 ekin = 0.961283929687808 | erot = 3.03510855539557 | epot = -13.1297416162282 | etot = -9.13334913114479 -6000 ekin = 0.936412193404227 | erot = 3.00022299571976 | epot = -13.0699843199583 | etot = -9.13334913083429 -7000 ekin = 0.916233699107936 | erot = 2.94277134440162 | epot = -12.9923541739966 | etot = -9.13334913048706 -8000 ekin = 0.901760662506231 | erot = 2.86671228744167 | epot = -12.9018220800865 | etot = -9.13334913013858 -9000 ekin = 0.893571390067841 | erot = 2.77649686780609 | epot = -12.8034173876806 | etot = -9.13334912980669 -10000 ekin = 0.891805685056811 | erot = 2.67686855006738 | epot = -12.7020233645916 | etot = -9.13334912946736 -11000 ekin = 0.89624355799356 | erot = 2.57266042063124 | epot = -12.6022531078195 | etot = -9.13334912919468 -12000 ekin = 0.906416039154793 | erot = 2.46827537271561 | epot = -12.5080405408348 | etot = -9.13334912896439 -13000 ekin = 0.921704091778473 | erot = 2.36760645470838 | epot = -12.4226596752788 | etot = -9.13334912879192 -14000 ekin = 0.941405275130068 | erot = 2.2737494164118 | epot = -12.3485038202329 | etot = -9.13334912869106 -15000 ekin = 0.964770892951775 | erot = 2.18876720165115 | epot = -12.2868872232636 | etot = -9.13334912866066 -16000 ekin = 0.991029016801094 | erot = 2.11380018376644 | epot = -12.2381783292305 | etot = -9.13334912866301 -17000 ekin = 1.01940907375713 | erot = 2.04893605182115 | epot = -12.2016942543556 | etot = -9.13334912877728 -18000 ekin = 1.04917923728266 | erot = 1.99335017578094 | epot = -12.1758785419806 | etot = -9.13334912891698 -19000 ekin = 1.07969247848165 | erot = 1.9456993336296 | epot = -12.1587409411761 | etot = -9.1333491290649 -20000 ekin = 1.11043268152285 | erot = 1.90411175657071 | epot = -12.1478935672812 | etot = -9.13334912918769 -21000 ekin = 1.14104909735582 | erot = 1.86695882979236 | epot = -12.1413570564147 | etot = -9.13334912926648 -22000 ekin = 1.17136821848096 | erot = 1.83313674901888 | epot = -12.137854096792 | etot = -9.13334912929214 -23000 ekin = 1.2013763409769 | erot = 1.80222523558969 | epot = -12.1369507058331 | etot = -9.13334912926655 -24000 ekin = 1.23117249622896 | erot = 1.77451266102179 | epot = -12.1390342864515 | etot = -9.13334912920078 -25000 ekin = 1.26089526640641 | erot = 1.75088411697583 | epot = -12.1451285124969 | etot = -9.13334912911465 -26000 ekin = 1.29063712254627 | erot = 1.73259428379496 | epot = -12.1565805353675 | etot = -9.1333491290263 -27000 ekin = 1.32035987087024 | erot = 1.72114061671166 | epot = -12.174849616541 | etot = -9.1333491289591 -28000 ekin = 1.34980460658793 | erot = 1.71795709927849 | epot = -12.2011108348018 | etot = -9.13334912893538 -29000 ekin = 1.37841624051158 | erot = 1.72414013785736 | epot = -12.2359055073442 | etot = -9.13334912897524 -30000 ekin = 1.4052901572735 | erot = 1.74019656639666 | epot = -12.2788358527639 | etot = -9.13334912909376 -31000 ekin = 1.42915801743395 | erot = 1.76583252336951 | epot = -12.3283396701002 | etot = -9.13334912929672 -32000 ekin = 1.44843712560541 | erot = 1.79982181745344 | epot = -12.3816080726341 | etot = -9.13334912957528 -33000 ekin = 1.46136904668681 | erot = 1.84000474140078 | epot = -12.4347229179886 | etot = -9.13334912990105 -34000 ekin = 1.46625940785516 | erot = 1.88346459856623 | epot = -12.4830731366477 | etot = -9.13334913022626 -35000 ekin = 1.46179739484309 | erot = 1.92688889524945 | epot = -12.5220354205854 | etot = -9.13334913049288 -36000 ekin = 1.44738855724078 | erot = 1.96705754746501 | epot = -12.5477952353506 | etot = -9.13334913064481 -37000 ekin = 1.4234005446855 | erot = 2.00129614949931 | epot = -12.5580458249026 | etot = -9.13334913071783 -38000 ekin = 1.3912278154298 | erot = 2.02761655303769 | epot = -12.5521934990549 | etot = -9.13334913058744 -39000 ekin = 1.35313842096816 | erot = 2.04547852103606 | epot = -12.5319660723438 | etot = -9.1333491303396 -40000 ekin = 1.3119358769936 | erot = 2.05554364627562 | epot = -12.5008286533157 | etot = -9.13334913004646 -41000 ekin = 1.27054093924539 | erot = 2.05894429581373 | epot = -12.4628343648333 | etot = -9.13334912977422 -42000 ekin = 1.23161000992321 | erot = 2.05694893255708 | epot = -12.4219080720069 | etot = -9.13334912952666 -43000 ekin = 1.19723969759484 | erot = 2.05085758075657 | epot = -12.3814464076996 | etot = -9.13334912934817 -44000 ekin = 1.16880185863986 | erot = 2.04172238360625 | epot = -12.3438733714904 | etot = -9.13334912924427 -45000 ekin = 1.14690787175704 | erot = 2.03029950061769 | epot = -12.3105565015799 | etot = -9.13334912920516 -46000 ekin = 1.13147919636032 | erot = 2.0171225617537 | epot = -12.2819508873243 | etot = -9.13334912921024 -47000 ekin = 1.12189300492699 | erot = 2.00264798837252 | epot = -12.257890122535 | etot = -9.13334912923549 -48000 ekin = 1.11716788112702 | erot = 1.98739120721189 | epot = -12.2379082176346 | etot = -9.13334912929565 -49000 ekin = 1.11615794795221 | erot = 1.9718736810837 | epot = -12.2213807583348 | etot = -9.13334912929892 -50000 ekin = 1.1177232633637 | erot = 1.95708534394624 | epot = -12.2081577365825 | etot = -9.13334912927258 -51000 ekin = 1.12084924497845 | erot = 1.94437394210216 | epot = -12.1985723162997 | etot = -9.13334912921905 -52000 ekin = 1.12470549785223 | erot = 1.93529800314872 | epot = -12.1933526301509 | etot = -9.13334912914997 -53000 ekin = 1.12864556674947 | erot = 1.93145365271665 | epot = -12.1934483485497 | etot = -9.13334912908361 -54000 ekin = 1.1321611352306 | erot = 1.93430274875508 | epot = -12.1998130130121 | etot = -9.13334912902645 -55000 ekin = 1.13481106600208 | erot = 1.94490436967246 | epot = -12.2130645647023 | etot = -9.13334912902776 -56000 ekin = 1.13614343535792 | erot = 1.96361884590792 | epot = -12.2331114103532 | etot = -9.13334912908741 -57000 ekin = 1.1356317831126 | erot = 1.99002978527251 | epot = -12.2590106975987 | etot = -9.13334912921363 -58000 ekin = 1.13263976908227 | erot = 2.02286978616502 | epot = -12.2888586846528 | etot = -9.13334912940555 -59000 ekin = 1.1264242611342 | erot = 2.06004413441711 | epot = -12.3198175252031 | etot = -9.13334912965183 -60000 ekin = 1.11618536041525 | erot = 2.09876774945547 | epot = -12.3483022398008 | etot = -9.13334912993007 -61000 ekin = 1.10116810417863 | erot = 2.13581434618268 | epot = -12.3703315805686 | etot = -9.13334913020732 -62000 ekin = 1.08081637521804 | erot = 2.16786879318297 | epot = -12.3820342988436 | etot = -9.13334913044258 -63000 ekin = 1.05497014428154 | erot = 2.19194503254427 | epot = -12.3802643074579 | etot = -9.13334913063206 -64000 ekin = 1.02408601603167 | erot = 2.20562384873119 | epot = -12.3630589954182 | etot = -9.13334913065535 -65000 ekin = 0.989434415807826 | erot = 2.20769180278645 | epot = -12.3304753491253 | etot = -9.13334913053107 -66000 ekin = 0.953195593564014 | erot = 2.19842250482616 | epot = -12.2849672286541 | etot = -9.13334913026396 -67000 ekin = 0.918366365968406 | erot = 2.1794240088417 | epot = -12.2311395047052 | etot = -9.13334912989506 -68000 ekin = 0.888467814666429 | erot = 2.1532136435819 | epot = -12.1750305877205 | etot = -9.13334912947212 -69000 ekin = 0.867150037001785 | erot = 2.12288633704363 | epot = -12.1233855031212 | etot = -9.13334912907574 -70000 ekin = 0.85757995160489 | erot = 2.09151913845141 | epot = -12.0824482188435 | etot = -9.13334912878716 -71000 ekin = 0.861815425267566 | erot = 2.06157004239551 | epot = -12.0567345963622 | etot = -9.13334912869916 -72000 ekin = 0.880191815685505 | erot = 2.03435275439352 | epot = -12.0478936988734 | etot = -9.13334912879438 -73000 ekin = 0.91120145387665 | erot = 2.00982694750387 | epot = -12.0543775304381 | etot = -9.13334912905755 -74000 ekin = 0.951849895585045 | erot = 1.9868541827261 | epot = -12.0720532077347 | etot = -9.13334912942354 -75000 ekin = 0.998151008641101 | erot = 1.96362530027586 | epot = -12.0951254387265 | etot = -9.13334912980952 -76000 ekin = 1.04581734271574 | erot = 1.93821700241337 | epot = -12.1173834752671 | etot = -9.13334913013795 -77000 ekin = 1.09091996835682 | erot = 1.90910715282265 | epot = -12.1333762515352 | etot = -9.13334913035578 -78000 ekin = 1.13037631927892 | erot = 1.87551578135363 | epot = -12.139241231075 | etot = -9.1333491304424 -79000 ekin = 1.16219588597756 | erot = 1.83750580183238 | epot = -12.1330508182181 | etot = -9.1333491304082 -80000 ekin = 1.18548972632201 | erot = 1.79585942669966 | epot = -12.114698283306 | etot = -9.13334913028433 -81000 ekin = 1.20030605718923 | erot = 1.75181365939726 | epot = -12.0854688466954 | etot = -9.13334913010891 -82000 ekin = 1.20737786492164 | erot = 1.70676694760199 | epot = -12.0474939424388 | etot = -9.13334912991512 -83000 ekin = 1.20786051402042 | erot = 1.66205278152611 | epot = -12.0032624252715 | etot = -9.13334912972499 -84000 ekin = 1.20310991572446 | erot = 1.618829132473 | epot = -11.9552881777459 | etot = -9.13334912954841 -85000 ekin = 1.19452073297137 | erot = 1.57808043002399 | epot = -11.9059502923818 | etot = -9.13334912938643 -86000 ekin = 1.18342100682531 | erot = 1.54069268896217 | epot = -11.8574628250234 | etot = -9.13334912923592 -87000 ekin = 1.17100858957319 | erot = 1.50755090689499 | epot = -11.8119086255617 | etot = -9.13334912909349 -88000 ekin = 1.15831377551658 | erot = 1.47961680456701 | epot = -11.7712797090417 | etot = -9.13334912895806 -89000 ekin = 1.14617682817377 | erot = 1.45796378128875 | epot = -11.7374897382938 | etot = -9.13334912883123 -90000 ekin = 1.13523447969399 | erot = 1.4437643803001 | epot = -11.712347988711 | etot = -9.13334912871686 -91000 ekin = 1.12591345720529 | erot = 1.43823772500936 | epot = -11.6975003108348 | etot = -9.13334912862016 -92000 ekin = 1.11843099489266 | erot = 1.44256930748509 | epot = -11.6943494309247 | etot = -9.13334912854699 -93000 ekin = 1.11280329634796 | erot = 1.4578152481448 | epot = -11.7039676729955 | etot = -9.1333491285027 -94000 ekin = 1.10886209127321 | erot = 1.48480045701876 | epot = -11.7270116767845 | etot = -9.13334912849256 -95000 ekin = 1.10627886010321 | erot = 1.52396220647548 | epot = -11.7635901951109 | etot = -9.13334912853226 -96000 ekin = 1.10459509814404 | erot = 1.57519859223434 | epot = -11.8131428189848 | etot = -9.13334912860644 -97000 ekin = 1.10325943769886 | erot = 1.63800664193814 | epot = -11.8746152083621 | etot = -9.13334912872509 -98000 ekin = 1.10166959581627 | erot = 1.71130689804987 | epot = -11.9463256227543 | etot = -9.13334912888813 -99000 ekin = 1.09921849385146 | erot = 1.7933990563038 | epot = -12.0259666792475 | etot = -9.13334912909226 -100000 ekin = 1.09534596880091 | erot = 1.88196872528591 | epot = -12.1106638234166 | etot = -9.13334912932976 -101000 ekin = 1.08959720755104 | erot = 1.97415616931472 | epot = -12.1971025064524 | etot = -9.13334912958667 -102000 ekin = 1.08168751154804 | erot = 2.06670282185194 | epot = -12.281739463243 | etot = -9.133349129843 -103000 ekin = 1.07156932342305 | erot = 2.15618192508077 | epot = -12.3611003785777 | etot = -9.13334913007386 -104000 ekin = 1.05949237996066 | erot = 2.2393015837358 | epot = -12.4321430939489 | etot = -9.13334913025249 -105000 ekin = 1.04604342224874 | erot = 2.31323902285858 | epot = -12.4926315754935 | etot = -9.1333491303862 -106000 ekin = 1.03224316318559 | erot = 2.37579242095991 | epot = -12.5413847145648 | etot = -9.13334913041925 -107000 ekin = 1.01951120148935 | erot = 2.42585603740572 | epot = -12.5787163692807 | etot = -9.1333491303856 -108000 ekin = 1.00875017477213 | erot = 2.46348952984495 | epot = -12.6055888348739 | etot = -9.13334913025687 -109000 ekin = 1.00109573552403 | erot = 2.48980806114969 | epot = -12.6242529267284 | etot = -9.13334913005465 -110000 ekin = 0.997931591358209 | erot = 2.50673918610797 | epot = -12.6380199072781 | etot = -9.1333491298119 -111000 ekin = 1.00076792351332 | erot = 2.51665915373038 | epot = -12.6507762068081 | etot = -9.13334912956442 -112000 ekin = 1.01109610479939 | erot = 2.52200701599649 | epot = -12.6664522501395 | etot = -9.13334912934366 -113000 ekin = 1.03019016817897 | erot = 2.52496101252879 | epot = -12.6885003099866 | etot = -9.13334912927888 -114000 ekin = 1.05821017520641 | erot = 2.52722573627505 | epot = -12.718785040702 | etot = -9.13334912922054 -115000 ekin = 1.09472530400156 | erot = 2.53003930448813 | epot = -12.7581137377196 | etot = -9.13334912922996 -116000 ekin = 1.13884650903347 | erot = 2.53414832430427 | epot = -12.8063439626442 | etot = -9.13334912930642 -117000 ekin = 1.18909444999498 | erot = 2.53980839277107 | epot = -12.8622519722151 | etot = -9.13334912944908 -118000 ekin = 1.24341490970488 | erot = 2.54678348242605 | epot = -12.923547521787 | etot = -9.13334912965603 -119000 ekin = 1.29923662064205 | erot = 2.55432909400977 | epot = -12.9869148445731 | etot = -9.1333491299213 -120000 ekin = 1.3535895921566 | erot = 2.56118615921763 | epot = -13.0481248816038 | etot = -9.13334913022958 -121000 ekin = 1.40329803815465 | erot = 2.56563135861624 | epot = -13.1022785273256 | etot = -9.13334913055468 -122000 ekin = 1.44524692196627 | erot = 2.56562448409192 | epot = -13.1442205369174 | etot = -9.13334913085923 -123000 ekin = 1.47669540804843 | erot = 2.55906317998174 | epot = -13.1691077191311 | etot = -9.13334913110098 -124000 ekin = 1.49558302658173 | erot = 2.54411105943694 | epot = -13.1730432172614 | etot = -9.1333491312427 -125000 ekin = 1.50076122489751 | erot = 2.51952798471286 | epot = -13.1536383408715 | etot = -9.13334913126112 -126000 ekin = 1.49214728684725 | erot = 2.48515933103502 | epot = -13.1106557490377 | etot = -9.13334913115539 -127000 ekin = 1.47053410713968 | erot = 2.44174480075115 | epot = -13.0456280388479 | etot = -9.13334913095708 -128000 ekin = 1.43743445323518 | erot = 2.39059049317542 | epot = -12.9613740770764 | etot = -9.13334913066578 -129000 ekin = 1.39501109707066 | erot = 2.33380120125817 | epot = -12.8621614286441 | etot = -9.1333491303153 -130000 ekin = 1.34584042016766 | erot = 2.27401545397176 | epot = -12.7532050040799 | etot = -9.13334912994046 -131000 ekin = 1.29268930786602 | erot = 2.21410134111226 | epot = -12.6401397785514 | etot = -9.13334912957311 -132000 ekin = 1.23832315616835 | erot = 2.15686384200887 | epot = -12.528536127416 | etot = -9.13334912923874 -133000 ekin = 1.18535267681209 | erot = 2.10479906741759 | epot = -12.4235008731857 | etot = -9.13334912895606 -134000 ekin = 1.13612155562824 | erot = 2.05991346428628 | epot = -12.329384148651 | etot = -9.13334912873644 -135000 ekin = 1.09263262326063 | erot = 2.02360952444363 | epot = -12.2495912762909 | etot = -9.13334912858664 -136000 ekin = 1.05650575788357 | erot = 1.99662030668678 | epot = -12.1864751930785 | etot = -9.13334912850817 -137000 ekin = 1.02895878679464 | erot = 1.9789921283488 | epot = -12.1413000436437 | etot = -9.13334912850029 -138000 ekin = 1.01080388995852 | erot = 1.97013512172225 | epot = -12.1142881402336 | etot = -9.13334912855282 -139000 ekin = 1.00245459395347 | erot = 1.96888144460865 | epot = -12.1046851672407 | etot = -9.13334912867858 -140000 ekin = 1.00393780740617 | erot = 1.9733301097344 | epot = -12.1106170460032 | etot = -9.13334912886262 -141000 ekin = 1.01490973367029 | erot = 1.9810453094478 | epot = -12.129304172214 | etot = -9.13334912909595 -142000 ekin = 1.03468044934412 | erot = 1.98917872502417 | epot = -12.157208303734 | etot = -9.13334912936574 -143000 ekin = 1.06225104646169 | erot = 1.99463134790766 | epot = -12.1902315240236 | etot = -9.13334912965421 -144000 ekin = 1.09636709127244 | erot = 1.99441220318379 | epot = -12.2241284243807 | etot = -9.1333491299245 -145000 ekin = 1.13559045362115 | erot = 1.98572590465988 | epot = -12.2546654884646 | etot = -9.13334913018355 -146000 ekin = 1.17838854122085 | erot = 1.96612892354236 | epot = -12.2778665951537 | etot = -9.13334913039054 -147000 ekin = 1.22300699749175 | erot = 1.93405129394955 | epot = -12.2904074219631 | etot = -9.13334913052184 -148000 ekin = 1.26785677863015 | erot = 1.88891621350819 | epot = -12.2901221226999 | etot = -9.13334913056158 -149000 ekin = 1.31170551487297 | erot = 1.83123494690843 | epot = -12.2762895922886 | etot = -9.13334913050724 -150000 ekin = 1.35361858091197 | erot = 1.76263607509584 | epot = -12.2496037863729 | etot = -9.13334913036511 -151000 ekin = 1.39299848911427 | erot = 1.68572491420578 | epot = -12.2120725334745 | etot = -9.13334913015443 -152000 ekin = 1.42958376961909 | erot = 1.60381549112304 | epot = -12.1667483906422 | etot = -9.13334912990011 -153000 ekin = 1.46340801747592 | erot = 1.52060159601877 | epot = -12.1173587431249 | etot = -9.13334912963019 -154000 ekin = 1.49472650224559 | erot = 1.43981503875235 | epot = -12.0678906703692 | etot = -9.13334912937122 -155000 ekin = 1.52392161825077 | erot = 1.36491657683176 | epot = -12.0221873242286 | etot = -9.13334912914611 -156000 ekin = 1.55140022159552 | erot = 1.29884972381787 | epot = -11.9835990743858 | etot = -9.13334912897239 -157000 ekin = 1.57749707056582 | erot = 1.24387068637192 | epot = -11.9547168857975 | etot = -9.13334912885979 -158000 ekin = 1.60239506185775 | erot = 1.20145363967788 | epot = -11.9371978303528 | etot = -9.13334912881713 -159000 ekin = 1.62604462003778 | erot = 1.17226436760477 | epot = -11.9316581164852 | etot = -9.13334912884267 -160000 ekin = 1.64813303486537 | erot = 1.15619534708302 | epot = -11.9376775108803 | etot = -9.13334912893192 -161000 ekin = 1.6680732761297 | erot = 1.15245312716186 | epot = -11.9538755323666 | etot = -9.13334912907501 -162000 ekin = 1.68501875283048 | erot = 1.15969471512808 | epot = -11.9780625972165 | etot = -9.13334912925795 -163000 ekin = 1.69790620824667 | erot = 1.17620989126115 | epot = -12.0074652289698 | etot = -9.13334912946203 -164000 ekin = 1.70552711798388 | erot = 1.20014309389848 | epot = -12.0390193415473 | etot = -9.13334912966499 -165000 ekin = 1.70662691809342 | erot = 1.22974121417746 | epot = -12.0697172621134 | etot = -9.13334912984253 -166000 ekin = 1.70002908026843 | erot = 1.26360423252443 | epot = -12.096982442764 | etot = -9.13334912997113 -167000 ekin = 1.68477683955878 | erot = 1.30090518403802 | epot = -12.1190311536275 | etot = -9.13334913003072 -168000 ekin = 1.66027923283182 | erot = 1.34154370359116 | epot = -12.1351720664317 | etot = -9.13334913000876 -169000 ekin = 1.62644124957724 | erot = 1.38619810991441 | epot = -12.1459884893951 | etot = -9.13334912990346 -170000 ekin = 1.58375251890772 | erot = 1.43625221626238 | epot = -12.1533538648959 | etot = -9.13334912972576 -171000 ekin = 1.53331003043923 | erot = 1.49359459893455 | epot = -12.1602537588732 | etot = -9.13334912949943 -172000 ekin = 1.47676106161397 | erot = 1.56031583407089 | epot = -12.170426024941 | etot = -9.13334912925612 -173000 ekin = 1.41695754705518 | erot = 1.63848249765459 | epot = -12.1887891730454 | etot = -9.13334912833566 -174000 ekin = 1.35937684304471 | erot = 1.72968793645282 | epot = -12.2224139078261 | etot = -9.13334912832854 -175000 ekin = 1.30537540818795 | erot = 1.83369980102301 | epot = -12.2724243375761 | etot = -9.1333491283651 -176000 ekin = 1.25571357800282 | erot = 1.94952726339983 | epot = -12.3385899698495 | etot = -9.13334912844688 -177000 ekin = 1.21104692225286 | erot = 2.07558802224418 | epot = -12.4199840730645 | etot = -9.1333491285675 -178000 ekin = 1.17189512057006 | erot = 2.2097607957467 | epot = -12.5150050450644 | etot = -9.13334912874763 -179000 ekin = 1.13864315857337 | erot = 2.34949890132912 | epot = -12.6214911888117 | etot = -9.13334912890923 -180000 ekin = 1.11156621835557 | erot = 2.49234008540025 | epot = -12.7372554328249 | etot = -9.13334912906903 -181000 ekin = 1.09087167613546 | erot = 2.6356735753616 | epot = -12.8598943807501 | etot = -9.13334912925305 -182000 ekin = 1.076752265798 | erot = 2.77693577183354 | epot = -12.9870371670196 | etot = -9.13334912938803 -183000 ekin = 1.0694229423411 | erot = 2.91405263083468 | epot = -13.1168247026766 | etot = -9.13334912950083 -184000 ekin = 1.06913488705798 | erot = 3.04520163111691 | epot = -13.2476856477706 | etot = -9.13334912959569 -185000 ekin = 1.07614345922752 | erot = 3.16875772929962 | epot = -13.378250318213 | etot = -9.13334912968585 -186000 ekin = 1.09060563376715 | erot = 3.283179841549 | epot = -13.5071346051107 | etot = -9.1333491297946 -187000 ekin = 1.11239929858119 | erot = 3.38683780589135 | epot = -13.6325862344251 | etot = -9.13334912995254 -188000 ekin = 1.14088837562617 | erot = 3.47780595660562 | epot = -13.7520434624204 | etot = -9.13334913018863 -189000 ekin = 1.17469755695826 | erot = 3.55369218298297 | epot = -13.8617388704576 | etot = -9.13334913051635 -190000 ekin = 1.21158961983318 | erot = 3.61161008256116 | epot = -13.9565488333137 | etot = -9.13334913091936 -191000 ekin = 1.24837558083706 | erot = 3.64780345127586 | epot = -14.029528163489 | etot = -9.13334913137609 -192000 ekin = 1.28102311682938 | erot = 3.65810395429009 | epot = -14.0724762027878 | etot = -9.13334913166834 -193000 ekin = 1.30598320816956 | erot = 3.6413929500649 | epot = -14.0807252900253 | etot = -9.13334913179085 -194000 ekin = 1.32049648836596 | erot = 3.5984455236301 | epot = -14.0522911436923 | etot = -9.13334913169622 -195000 ekin = 1.32298604774247 | erot = 3.53212928134902 | epot = -13.9884644604291 | etot = -9.13334913133759 -196000 ekin = 1.31323645162542 | erot = 3.44751612705246 | epot = -13.894101709523 | etot = -9.13334913084515 -197000 ekin = 1.29228934698117 | erot = 3.35072340322429 | epot = -13.7763618804985 | etot = -9.13334913029301 -198000 ekin = 1.26212633786607 | erot = 3.24789114381922 | epot = -13.6433666114226 | etot = -9.13334912973732 -199000 ekin = 1.22527047461696 | erot = 3.14483705467137 | epot = -13.5034566585627 | etot = -9.13334912927433 -200000 ekin = 1.18441799207221 | erot = 3.04594245962928 | epot = -13.3637095806213 | etot = -9.13334912891985 -201000 ekin = 1.14216630511935 | erot = 2.95390025492293 | epot = -13.2294156887269 | etot = -9.13334912868461 -202000 ekin = 1.10084220211739 | erot = 2.86987712396292 | epot = -13.1040684546433 | etot = -9.13334912856296 -203000 ekin = 1.06240856569008 | erot = 2.79366067226783 | epot = -12.9894183664997 | etot = -9.13334912854175 -204000 ekin = 1.02841768821218 | erot = 2.7238914427547 | epot = -12.885658259572 | etot = -9.13334912860517 -205000 ekin = 0.999988405220756 | erot = 2.65832732458277 | epot = -12.7916648585391 | etot = -9.13334912873555 -206000 ekin = 0.977799621225127 | erot = 2.59412391514154 | epot = -12.70527266528 | etot = -9.13334912891328 -207000 ekin = 0.962105653965382 | erot = 2.52813792126081 | epot = -12.6235927043399 | etot = -9.13334912911372 -208000 ekin = 0.952783648018805 | erot = 2.4572664289227 | epot = -12.5433992062487 | etot = -9.13334912930716 -209000 ekin = 0.949416945748458 | erot = 2.37882137049673 | epot = -12.4615874457065 | etot = -9.13334912946133 -210000 ekin = 0.951402263215111 | erot = 2.29090939419168 | epot = -12.375660786954 | etot = -9.13334912954725 -211000 ekin = 0.958051952077477 | erot = 2.19275562021825 | epot = -12.2841567018434 | etot = -9.13334912954766 -212000 ekin = 0.968659667700339 | erot = 2.08489619855764 | epot = -12.1869049957193 | etot = -9.13334912946129 -213000 ekin = 0.982515908119824 | erot = 1.96918422280939 | epot = -12.0850492602319 | etot = -9.13334912930273 -214000 ekin = 0.998888701919625 | erot = 1.84860041861863 | epot = -11.980838249635 | etot = -9.13334912909677 -215000 ekin = 1.01700134912557 | erot = 1.72690897492111 | epot = -11.8772594529187 | etot = -9.13334912887207 -216000 ekin = 1.03603050122443 | erot = 1.60822693577763 | epot = -11.777606565658 | etot = -9.13334912865598 -217000 ekin = 1.05512477228462 | erot = 1.49657917533736 | epot = -11.6850530760946 | etot = -9.13334912847261 -218000 ekin = 1.07342860744178 | erot = 1.39550092670122 | epot = -11.6022786624833 | etot = -9.13334912834026 -219000 ekin = 1.09009860355571 | erot = 1.30773521951501 | epot = -11.5311829513406 | etot = -9.13334912826989 -220000 ekin = 1.10431207607347 | erot = 1.23505496062837 | epot = -11.4727161649656 | etot = -9.13334912826375 -221000 ekin = 1.11527717993044 | erot = 1.17821867809205 | epot = -11.4268449863377 | etot = -9.13334912831525 -222000 ekin = 1.12225437592971 | erot = 1.13704823944105 | epot = -11.3926517437815 | etot = -9.13334912841074 -223000 ekin = 1.1245929762141 | erot = 1.11060060825072 | epot = -11.3685427129973 | etot = -9.13334912853248 -224000 ekin = 1.12177911879615 | erot = 1.09739625543894 | epot = -11.3525245028962 | etot = -9.13334912866115 -225000 ekin = 1.11348637905752 | erot = 1.09566402531907 | epot = -11.3424995331561 | etot = -9.13334912877947 -226000 ekin = 1.09961800000704 | erot = 1.10360909760923 | epot = -11.3365762264854 | etot = -9.13334912886916 -227000 ekin = 1.08033165066218 | erot = 1.11952730043391 | epot = -11.3332080800322 | etot = -9.13334912893613 -228000 ekin = 1.05604602872783 | erot = 1.14187865421846 | epot = -11.3312738119174 | etot = -9.13334912897114 -229000 ekin = 1.02742418663512 | erot = 1.16938489301659 | epot = -11.3301582086289 | etot = -9.13334912897717 -230000 ekin = 0.995339184991671 | erot = 1.20102048198595 | epot = -11.3297087959372 | etot = -9.13334912895961 -231000 ekin = 0.960829492708811 | erot = 1.2359773576228 | epot = -11.3301559792548 | etot = -9.13334912892318 -232000 ekin = 0.92505043273539 | erot = 1.27360958612358 | epot = -11.3320091477358 | etot = -9.13334912887685 -233000 ekin = 0.889225435959919 | erot = 1.31337910210598 | epot = -11.3359536668897 | etot = -9.13334912882377 -234000 ekin = 0.854600006628912 | erot = 1.35483402381882 | epot = -11.3427831592152 | etot = -9.13334912876742 -235000 ekin = 0.822390924845405 | erot = 1.39757430015793 | epot = -11.3533143537197 | etot = -9.13334912871641 -236000 ekin = 0.793732848712064 | erot = 1.44121433399019 | epot = -11.3682963113767 | etot = -9.13334912867447 -237000 ekin = 0.769632191219681 | erot = 1.48535644446014 | epot = -11.3883377643268 | etot = -9.13334912864699 -238000 ekin = 0.750918993366291 | erot = 1.52956143549159 | epot = -11.4138295574961 | etot = -9.1333491286382 -239000 ekin = 0.738206267497456 | erot = 1.57333361162098 | epot = -11.4448890077681 | etot = -9.13334912864969 -240000 ekin = 0.731862193744267 | erot = 1.61613149974176 | epot = -11.4813428221659 | etot = -9.13334912867991 -241000 ekin = 0.731999328002306 | erot = 1.65741090456815 | epot = -11.5227593612939 | etot = -9.13334912872343 -242000 ekin = 0.738482620157578 | erot = 1.69669130986271 | epot = -11.5685230587946 | etot = -9.13334912877436 -243000 ekin = 0.75095504232563 | erot = 1.73364929482296 | epot = -11.6179534659688 | etot = -9.13334912882023 -244000 ekin = 0.76887708046684 | erot = 1.76822360275604 | epot = -11.6704498120776 | etot = -9.13334912885467 -245000 ekin = 0.791573929294853 | erot = 1.80068045121316 | epot = -11.72560350938 | etot = -9.13334912887203 -246000 ekin = 0.818282914271752 | erot = 1.8316410744519 | epot = -11.7832731175948 | etot = -9.13334912887118 -247000 ekin = 0.848193621601871 | erot = 1.86205096555267 | epot = -11.8435937160109 | etot = -9.13334912885635 -248000 ekin = 0.880474358635652 | erot = 1.89308546777831 | epot = -11.9069089552509 | etot = -9.1333491288369 -249000 ekin = 0.914280881219407 | erot = 1.92599713223939 | epot = -11.9736271422852 | etot = -9.13334912882638 -250000 ekin = 0.948746730716592 | erot = 1.96192054843792 | epot = -12.0440164079952 | etot = -9.13334912884067 -251000 ekin = 0.982959063854421 | erot = 2.00165977259976 | epot = -12.1179679653496 | etot = -9.13334912889544 -252000 ekin = 1.01592948249857 | erot = 2.04549252396446 | epot = -12.1947711354647 | etot = -9.13334912900165 -253000 ekin = 1.04657777483978 | erot = 2.09303441306042 | epot = -12.2729613170607 | etot = -9.13334912916053 -254000 ekin = 1.07373541755064 | erot = 2.14319803018524 | epot = -12.3502825770996 | etot = -9.13334912936369 -255000 ekin = 1.09620163163007 | erot = 2.1943096672061 | epot = -12.4238604284185 | etot = -9.13334912958234 -256000 ekin = 1.1128720642812 | erot = 2.24438579427484 | epot = -12.4906069883395 | etot = -9.13334912978351 -257000 ekin = 1.12287782510587 | erot = 2.29146665865438 | epot = -12.5476936136924 | etot = -9.13334912993218 -258000 ekin = 1.12572293500218 | erot = 2.33396623628282 | epot = -12.5930383012898 | etot = -9.1333491300048 -259000 ekin = 1.12139026023591 | erot = 2.37095948468545 | epot = -12.625698874911 | etot = -9.13334912998962 -260000 ekin = 1.11036122819271 | erot = 2.4022965811537 | epot = -12.6460069392473 | etot = -9.13334912990093 -261000 ekin = 1.09354805445024 | erot = 2.42847877902899 | epot = -12.6553759632423 | etot = -9.13334912976304 -262000 ekin = 1.07216031825739 | erot = 2.45046938603003 | epot = -12.6559788338922 | etot = -9.13334912960477 -263000 ekin = 1.04754368718255 | erot = 2.4694329779717 | epot = -12.6503257946119 | etot = -9.13334912945761 -264000 ekin = 1.02102495133799 | erot = 2.48647844637127 | epot = -12.6408525270504 | etot = -9.13334912934109 -265000 ekin = 0.993788783443426 | erot = 2.50247063136383 | epot = -12.629608544077 | etot = -9.13334912926975 -266000 ekin = 0.966800247929825 | erot = 2.51790683905008 | epot = -12.6180562162306 | etot = -9.1333491292507 -267000 ekin = 0.940784249459232 | erot = 2.53283827184812 | epot = -12.6069716505901 | etot = -9.13334912928275 -268000 ekin = 0.916272152394501 | erot = 2.54684612152506 | epot = -12.5964674032737 | etot = -9.13334912935417 -269000 ekin = 0.893722172477421 | erot = 2.55907244306951 | epot = -12.5861437450353 | etot = -9.13334912948841 -270000 ekin = 0.873709285129123 | erot = 2.56799722891213 | epot = -12.5750556436025 | etot = -9.1333491295613 -271000 ekin = 0.857156433251772 | erot = 2.57226369508336 | epot = -12.5627692579086 | etot = -9.13334912957348 -272000 ekin = 0.845541083724271 | erot = 2.57096110909421 | epot = -12.5498513223275 | etot = -9.13334912950897 -273000 ekin = 0.840983736970027 | erot = 2.56364270819324 | epot = -12.5379755745181 | etot = -9.13334912935485 -274000 ekin = 0.846103061110809 | erot = 2.55054497183512 | epot = -12.5299971620899 | etot = -9.13334912914396 -275000 ekin = 0.863570741245335 | erot = 2.53260377850945 | epot = -12.5295236486815 | etot = -9.13334912892668 -276000 ekin = 0.895419299415727 | erot = 2.51114645014648 | epot = -12.5399148783706 | etot = -9.13334912880838 -277000 ekin = 0.942302359419358 | erot = 2.48734970425542 | epot = -12.5630011925123 | etot = -9.13334912883751 -278000 ekin = 1.00299069941656 | erot = 2.46199112036264 | epot = -12.5983309488099 | etot = -9.13334912903073 -279000 ekin = 1.07434561589337 | erot = 2.43529774590622 | epot = -12.6429924911401 | etot = -9.13334912934047 -280000 ekin = 1.1518234098412 | erot = 2.40711596365387 | epot = -12.6922885031807 | etot = -9.13334912968566 -281000 ekin = 1.23030856581916 | erot = 2.37726964751121 | epot = -12.7409273433246 | etot = -9.13334912999419 -282000 ekin = 1.30483974879876 | erot = 2.34551973870678 | epot = -12.7837086176998 | etot = -9.13334913019425 -283000 ekin = 1.37151257999554 | erot = 2.31231452819811 | epot = -12.8171762384395 | etot = -9.13334913024583 -284000 ekin = 1.42789685319497 | erot = 2.27901843146156 | epot = -12.8402644148132 | etot = -9.13334913015666 -285000 ekin = 1.47299679574576 | erot = 2.24762833985798 | epot = -12.8539742655657 | etot = -9.13334912996199 -286000 ekin = 1.50701906587807 | erot = 2.22050056283333 | epot = -12.8608687584236 | etot = -9.1333491297122 -287000 ekin = 1.53099472144866 | erot = 2.19999584806528 | epot = -12.8643396989743 | etot = -9.13334912946032 -288000 ekin = 1.54636449768968 | erot = 2.18811490987538 | epot = -12.8678285368172 | etot = -9.13334912925209 -289000 ekin = 1.55461163491285 | erot = 2.18618804174405 | epot = -12.8741488057757 | etot = -9.1333491291188 -290000 ekin = 1.55699428674741 | erot = 2.19466879450645 | epot = -12.8850122103288 | etot = -9.13334912907495 -291000 ekin = 1.55439775255703 | erot = 2.21306131818027 | epot = -12.9008081998553 | etot = -9.13334912911797 -292000 ekin = 1.54729960240303 | erot = 2.23998314422011 | epot = -12.9206318758555 | etot = -9.13334912923236 -293000 ekin = 1.53582108608436 | erot = 2.27333490842382 | epot = -12.9425051239038 | etot = -9.1333491293956 -294000 ekin = 1.51982864506198 | erot = 2.31049721096855 | epot = -12.9636749856271 | etot = -9.13334912959652 -295000 ekin = 1.49905154213345 | erot = 2.34851873983909 | epot = -12.9809194117672 | etot = -9.13334912979465 -296000 ekin = 1.4731936480281 | erot = 2.38443281021024 | epot = -12.9909755882223 | etot = -9.13334912998395 -297000 ekin = 1.44203124545982 | erot = 2.41536854589882 | epot = -12.99074892151 | etot = -9.13334913015133 -298000 ekin = 1.40549976702096 | erot = 2.4386740904602 | epot = -12.9775229877651 | etot = -9.13334913028399 -299000 ekin = 1.36377241662811 | erot = 2.45204871800361 | epot = -12.9491702650001 | etot = -9.13334913036838 -300000 ekin = 1.31732711912166 | erot = 2.45368408092481 | epot = -12.9043603304387 | etot = -9.13334913039221 -301000 ekin = 1.26699022414728 | erot = 2.44240353914498 | epot = -12.8427428936397 | etot = -9.13334913034745 -302000 ekin = 1.21394210637167 | erot = 2.41777278592862 | epot = -12.765064022533 | etot = -9.13334913023274 -303000 ekin = 1.1596741442934 | erot = 2.38015189683557 | epot = -12.6731751711844 | etot = -9.13334913005544 -304000 ekin = 1.10589726251302 | erot = 2.33066939618069 | epot = -12.5699157885241 | etot = -9.13334912983043 -305000 ekin = 1.05441504199268 | erot = 2.27111808933615 | epot = -12.4588822609062 | etot = -9.13334912957738 -306000 ekin = 1.00698421397159 | erot = 2.20379218513968 | epot = -12.3441255284276 | etot = -9.13334912931634 -307000 ekin = 0.965188337627658 | erot = 2.13129764385332 | epot = -12.2298351105454 | etot = -9.13334912906444 -308000 ekin = 0.930345631944601 | erot = 2.056368146155 | epot = -12.1200629069337 | etot = -9.13334912883408 -309000 ekin = 0.903461768093092 | erot = 1.98167791132811 | epot = -12.0184888080548 | etot = -9.13334912863359 -310000 ekin = 0.885228515008126 | erot = 1.90967870211519 | epot = -11.9282563455893 | etot = -9.13334912846596 -311000 ekin = 0.876047647700586 | erot = 1.84263812609996 | epot = -11.852034902134 | etot = -9.13334912833348 -312000 ekin = 0.876068182199105 | erot = 1.78248869456835 | epot = -11.7919060050072 | etot = -9.13334912823976 -313000 ekin = 0.885223985970005 | erot = 1.73072892882167 | epot = -11.7493020429822 | etot = -9.13334912819049 -314000 ekin = 0.903258342515217 | erot = 1.68832066988298 | epot = -11.7249281405911 | etot = -9.13334912819286 -315000 ekin = 0.929731391718549 | erot = 1.65558558099657 | epot = -11.7186661009695 | etot = -9.13334912825433 -316000 ekin = 0.964013828970821 | erot = 1.6321197350897 | epot = -11.72948269244 | etot = -9.13334912837943 -317000 ekin = 1.00527629211697 | erot = 1.61675326466403 | epot = -11.7553786853486 | etot = -9.13334912856759 -318000 ekin = 1.05248736450164 | erot = 1.60758570940499 | epot = -11.7934222027159 | etot = -9.13334912880928 -319000 ekin = 1.10443332868175 | erot = 1.60212494474445 | epot = -11.8399074025115 | etot = -9.13334912908528 -320000 ekin = 1.15976924920879 | erot = 1.59754526105337 | epot = -11.8906636396278 | etot = -9.13334912936562 -321000 ekin = 1.21710352305735 | erot = 1.591055545181 | epot = -11.9415081978527 | etot = -9.13334912961438 -322000 ekin = 1.27510751189543 | erot = 1.58033324923022 | epot = -11.9887898909209 | etot = -9.1333491297953 -323000 ekin = 1.33263084645792 | erot = 1.56394390937281 | epot = -12.0299238857116 | etot = -9.13334912988083 -324000 ekin = 1.38879590712306 | erot = 1.5416467848519 | epot = -12.0637918218349 | etot = -9.13334912985997 -325000 ekin = 1.44304623679811 | erot = 1.51450056885231 | epot = -12.0908959353924 | etot = -9.13334912974197 -326000 ekin = 1.49513435445796 | erot = 1.48473073066039 | epot = -12.1132142146722 | etot = -9.1333491295539 -327000 ekin = 1.54505065938471 | erot = 1.45538400860359 | epot = -12.1337837973235 | etot = -9.13334912933516 -328000 ekin = 1.59290981434387 | erot = 1.42984788209389 | epot = -12.1561068255661 | etot = -9.13334912912838 -329000 ekin = 1.63881860975765 | erot = 1.41133335467872 | epot = -12.1835010934091 | etot = -9.13334912897275 -330000 ekin = 1.68274896183239 | erot = 1.4024072959145 | epot = -12.2185053866451 | etot = -9.13334912889826 -331000 ekin = 1.72443467169707 | erot = 1.4046311634215 | epot = -12.2624149640428 | etot = -9.13334912892422 -332000 ekin = 1.76330533674463 | erot = 1.41833479327589 | epot = -12.3149892590779 | etot = -9.13334912905735 -333000 ekin = 1.79846823309411 | erot = 1.44253834966357 | epot = -12.3743557120476 | etot = -9.13334912928995 -334000 ekin = 1.82874900591204 | erot = 1.47503277033971 | epot = -12.4371309058505 | etot = -9.1333491295987 -335000 ekin = 1.85279616115898 | erot = 1.5126357019759 | epot = -12.4987809930786 | etot = -9.13334912994371 -336000 ekin = 1.86927630558816 | erot = 1.55160162438203 | epot = -12.5542270602401 | etot = -9.13334913026992 -337000 ekin = 1.87711735413937 | erot = 1.5882004977332 | epot = -12.5986669823884 | etot = -9.13334913051582 -338000 ekin = 1.8757484092313 | erot = 1.61938868722871 | epot = -12.6284862270849 | etot = -9.13334913062489 -339000 ekin = 1.86534866362648 | erot = 1.64338736517746 | epot = -12.6420851593657 | etot = -9.13334913056172 -340000 ekin = 1.84695798886891 | erot = 1.66009075059628 | epot = -12.6403978697887 | etot = -9.13334913032349 -341000 ekin = 1.82243969076525 | erot = 1.67114820362438 | epot = -12.6269370243315 | etot = -9.13334912994192 -342000 ekin = 1.79428655955741 | erot = 1.67969211618746 | epot = -12.6073278052212 | etot = -9.13334912947637 -343000 ekin = 1.76531632972398 | erot = 1.68978090506725 | epot = -12.5884463637883 | etot = -9.13334912899707 -344000 ekin = 1.73833039739143 | erot = 1.70570000746884 | epot = -12.5773795334311 | etot = -9.13334912857087 -345000 ekin = 1.71580589060137 | erot = 1.73127559556237 | epot = -12.5804306144134 | etot = -9.13334912824962 -346000 ekin = 1.6996635309747 | erot = 1.76931234934698 | epot = -12.6023250083897 | etot = -9.13334912806806 -347000 ekin = 1.69112042623171 | erot = 1.82120184302266 | epot = -12.6456713972995 | etot = -9.13334912804509 -348000 ekin = 1.69061396982658 | erot = 1.88669704033649 | epot = -12.7106601383506 | etot = -9.13334912818748 -349000 ekin = 1.69777681788112 | erot = 1.96382926866272 | epot = -12.7949552150357 | etot = -9.13334912849182 -350000 ekin = 1.7114511501017 | erot = 2.04895591402652 | epot = -12.8937561930717 | etot = -9.13334912894347 -351000 ekin = 1.72974629646096 | erot = 2.13695636910622 | epot = -13.0000517950781 | etot = -9.13334912951097 -352000 ekin = 1.75015893903857 | erot = 2.22162008456721 | epot = -13.1051281537467 | etot = -9.13334913014092 -353000 ekin = 1.76978034905472 | erot = 2.29627029646064 | epot = -13.1993997762728 | etot = -9.13334913075749 -354000 ekin = 1.7856021091187 | erot = 2.35462017023462 | epot = -13.2735714106211 | etot = -9.13334913126782 -355000 ekin = 1.7948978547275 | erot = 2.39176336004161 | epot = -13.3200103463516 | etot = -9.13334913158252 -356000 ekin = 1.79561393246494 | erot = 2.4050918685946 | epot = -13.3340549326996 | etot = -9.13334913164005 -357000 ekin = 1.78667091072534 | erot = 2.39487614134816 | epot = -13.3148961835026 | etot = -9.13334913142907 -358000 ekin = 1.76810167230416 | erot = 2.3642989799402 | epot = -13.26574978317 | etot = -9.13334913092568 -359000 ekin = 1.74170569044599 | erot = 2.31907684809484 | epot = -13.1941316689269 | etot = -9.13334913038603 -360000 ekin = 1.70943632676095 | erot = 2.26611368397139 | epot = -13.1088991405402 | etot = -9.13334912980783 -361000 ekin = 1.67315005965356 | erot = 2.2123416661571 | epot = -13.0188408550981 | etot = -9.1333491292874 -362000 ekin = 1.63480994001483 | erot = 2.16376887379833 | epot = -12.931927942706 | etot = -9.13334912889285 -363000 ekin = 1.59622606057457 | erot = 2.12469986683786 | epot = -12.8542750560708 | etot = -9.13334912865833 -364000 ekin = 1.55890205833708 | erot = 2.0973463155983 | epot = -12.7895975025221 | etot = -9.13334912858677 -365000 ekin = 1.52397421076707 | erot = 2.08181308416756 | epot = -12.7391364235924 | etot = -9.13334912865774 -366000 ekin = 1.49221260733957 | erot = 2.0763900979626 | epot = -12.7019518341366 | etot = -9.13334912883443 -367000 ekin = 1.46405952364913 | erot = 2.0780551012223 | epot = -12.6754637539451 | etot = -9.13334912907368 -368000 ekin = 1.43967726932358 | erot = 2.08307216057664 | epot = -12.6560985592352 | etot = -9.13334912933493 -369000 ekin = 1.41899010811464 | erot = 2.08756917147338 | epot = -12.6399084091744 | etot = -9.13334912958638 -370000 ekin = 1.40171557356751 | erot = 2.08800173652931 | epot = -12.6230664399037 | etot = -9.13334912980689 -371000 ekin = 1.38739280854856 | erot = 2.08146226240663 | epot = -12.6022042009385 | etot = -9.13334912998331 -372000 ekin = 1.37542340308569 | erot = 2.06585193702337 | epot = -12.5746244702146 | etot = -9.13334913010555 -373000 ekin = 1.3651375235788 | erot = 2.03996886737112 | epot = -12.5384555211133 | etot = -9.13334913016337 -374000 ekin = 1.35583949105123 | erot = 2.00351975772384 | epot = -12.4927083789459 | etot = -9.13334913017084 -375000 ekin = 1.34694157711379 | erot = 1.9571603826844 | epot = -12.4374510898675 | etot = -9.13334913006932 -376000 ekin = 1.33814968105167 | erot = 1.90258032253183 | epot = -12.374079133482 | etot = -9.13334912989844 -377000 ekin = 1.32936261120695 | erot = 1.84227265725044 | epot = -12.3049843981354 | etot = -9.133349129678 -378000 ekin = 1.32063159991224 | erot = 1.77926043318832 | epot = -12.2332411625408 | etot = -9.13334912944026 -379000 ekin = 1.31208340368726 | erot = 1.71672941783422 | epot = -12.1621619507387 | etot = -9.13334912921721 -380000 ekin = 1.30384179784077 | erot = 1.65764204155578 | epot = -12.0948329684312 | etot = -9.13334912903461 -381000 ekin = 1.29657917475703 | erot = 1.60487100826496 | epot = -12.0347993118431 | etot = -9.13334912882109 -382000 ekin = 1.29092190134574 | erot = 1.5606106770692 | epot = -11.9848817072416 | etot = -9.13334912882662 -383000 ekin = 1.2862090906832 | erot = 1.52536833769879 | epot = -11.9449265572222 | etot = -9.13334912884017 -384000 ekin = 1.28205683099545 | erot = 1.49922806168738 | epot = -11.9146340215159 | etot = -9.13334912883307 -385000 ekin = 1.27850478017806 | erot = 1.48216189144778 | epot = -11.8940158004147 | etot = -9.13334912878889 -386000 ekin = 1.27603762173955 | erot = 1.47423730493012 | epot = -11.8836240553814 | etot = -9.1333491287117 -387000 ekin = 1.27548287271892 | erot = 1.47565716104777 | epot = -11.8844891623921 | etot = -9.13334912862536 -388000 ekin = 1.27780044585788 | erot = 1.48660964097499 | epot = -11.8977592154009 | etot = -9.13334912856799 -389000 ekin = 1.28381262703596 | erot = 1.50697425852508 | epot = -11.9241360141413 | etot = -9.13334912858021 -390000 ekin = 1.29393930260888 | erot = 1.53598035068365 | epot = -11.9632687819891 | etot = -9.13334912869656 -391000 ekin = 1.30800074456151 | erot = 1.57190984924569 | epot = -12.0132597227379 | etot = -9.13334912893074 -392000 ekin = 1.325130991795 | erot = 1.61197584867816 | epot = -12.0704559697468 | etot = -9.13334912927367 -393000 ekin = 1.34382543000193 | erot = 1.65241448883467 | epot = -12.1295890485281 | etot = -9.13334912969153 -394000 ekin = 1.3621210239867 | erot = 1.68881012624785 | epot = -12.1842802803652 | etot = -9.13334913013061 -395000 ekin = 1.37788072140323 | erot = 1.71661593054036 | epot = -12.2278457824695 | etot = -9.13334913052588 -396000 ekin = 1.3891315451238 | erot = 1.73181112618284 | epot = -12.2542918021058 | etot = -9.13334913079917 -397000 ekin = 1.39439357479683 | erot = 1.73153617598965 | epot = -12.2592788817207 | etot = -9.13334913093423 -398000 ekin = 1.392939046591 | erot = 1.71441550438621 | epot = -12.2407036818549 | etot = -9.13334913087766 -399000 ekin = 1.38493174777325 | erot = 1.68094766350724 | epot = -12.1992285419441 | etot = -9.13334913066366 -400000 ekin = 1.37142116073966 | erot = 1.63330764197713 | epot = -12.1380779330241 | etot = -9.13334913030734 -401000 ekin = 1.35412991252306 | erot = 1.57501044311532 | epot = -12.0624894855325 | etot = -9.13334912989417 -402000 ekin = 1.33517991856765 | erot = 1.51048364979885 | epot = -11.9790126977729 | etot = -9.13334912940637 -403000 ekin = 1.31709653187147 | erot = 1.44458891478784 | epot = -11.8950345755996 | etot = -9.13334912894028 -404000 ekin = 1.30234590493773 | erot = 1.38198365576653 | epot = -11.8176786892413 | etot = -9.13334912853706 -405000 ekin = 1.29301391716195 | erot = 1.32673455588805 | epot = -11.7530976012898 | etot = -9.13334912823978 -406000 ekin = 1.2906546746274 | erot = 1.28204116436375 | epot = -11.7060449670187 | etot = -9.13334912802758 -407000 ekin = 1.29643237294776 | erot = 1.25006436588465 | epot = -11.6798458667535 | etot = -9.13334912792104 -408000 ekin = 1.31094700615259 | erot = 1.23190986721618 | epot = -11.6762060012866 | etot = -9.13334912791786 -409000 ekin = 1.33422438303399 | erot = 1.22763489752384 | epot = -11.6952084085746 | etot = -9.13334912801675 -410000 ekin = 1.36572014155011 | erot = 1.23628017302646 | epot = -11.7353494427907 | etot = -9.1333491282141 -411000 ekin = 1.4043266876083 | erot = 1.25592548503719 | epot = -11.7936013011487 | etot = -9.13334912850318 -412000 ekin = 1.44839088645936 | erot = 1.28379672627982 | epot = -11.8655367416088 | etot = -9.13334912886961 -413000 ekin = 1.49576795241922 | erot = 1.31646032749018 | epot = -11.9455774091946 | etot = -9.13334912928523 -414000 ekin = 1.54394920889522 | erot = 1.35014055217893 | epot = -12.0274388907797 | etot = -9.13334912970551 -415000 ekin = 1.59029421705203 | erot = 1.38116660571141 | epot = -12.1048099528357 | etot = -9.13334913007226 -416000 ekin = 1.63235973909131 | erot = 1.40649922749186 | epot = -12.1722080969101 | etot = -9.13334913032698 -417000 ekin = 1.66825800489219 | erot = 1.42422016760995 | epot = -12.225827302936 | etot = -9.13334913043386 -418000 ekin = 1.69693219837218 | erot = 1.43381449957251 | epot = -12.264095828321 | etot = -9.13334913037631 -419000 ekin = 1.71824951894753 | erot = 1.43620625779358 | epot = -12.287804906927 | etot = -9.13334913018588 -420000 ekin = 1.73288337430522 | erot = 1.433508253505 | epot = -12.299740757723 | etot = -9.13334912991281 -421000 ekin = 1.7420412953233 | erot = 1.42856028674674 | epot = -12.3039507116819 | etot = -9.13334912961185 -422000 ekin = 1.7471370180767 | erot = 1.42445618730574 | epot = -12.3049423347116 | etot = -9.13334912932917 -423000 ekin = 1.74949063384677 | erot = 1.42413436044179 | epot = -12.3069741233945 | etot = -9.13334912910593 -424000 ekin = 1.75009754642981 | erot = 1.4300564192499 | epot = -12.3135030946281 | etot = -9.13334912894843 -425000 ekin = 1.74947257256704 | erot = 1.44412400802223 | epot = -12.3269457094749 | etot = -9.13334912888562 -426000 ekin = 1.69664946387257 | erot = 1.40011304962302 | epot = -12.2301116345967 | etot = -9.1333491211011 -427000 ekin = 1.76448154346295 | erot = 1.46695774970494 | epot = -12.3647884699887 | etot = -9.13334917682078 -428000 ekin = 1.77864040382729 | erot = 1.51204937412326 | epot = -12.4240389057601 | etot = -9.13334912780956 -429000 ekin = 1.77744254090634 | erot = 1.55645173379999 | epot = -12.4672434028126 | etot = -9.13334912810625 -430000 ekin = 1.76864481713877 | erot = 1.60567169371301 | epot = -12.5076656392914 | etot = -9.1333491284396 -431000 ekin = 1.75041443992984 | erot = 1.65655638514254 | epot = -12.5403199538359 | etot = -9.1333491287635 -432000 ekin = 1.72143753020827 | erot = 1.70559294341406 | epot = -12.5603796026458 | etot = -9.13334912902348 -433000 ekin = 1.68129756274064 | erot = 1.74934007551155 | epot = -12.5639867674192 | etot = -9.13334912916702 -434000 ekin = 1.63077650979783 | erot = 1.78490039303262 | epot = -12.5490260319872 | etot = -9.13334912915677 -435000 ekin = 1.57198882084277 | erot = 1.81033246556102 | epot = -12.5156704153863 | etot = -9.1333491289825 -436000 ekin = 1.50828072851243 | erot = 1.8248990896095 | epot = -12.4665289467889 | etot = -9.13334912866695 -437000 ekin = 1.44388315300992 | erot = 1.82908776307803 | epot = -12.4063200443484 | etot = -9.13334912826041 -438000 ekin = 1.38337900429486 | erot = 1.82441107452303 | epot = -12.3411392066449 | etot = -9.13334912782701 -439000 ekin = 1.33110407576011 | erot = 1.81306694503837 | epot = -12.2775201482251 | etot = -9.13334912742665 -440000 ekin = 1.29061754888814 | erot = 1.79757475508114 | epot = -12.2215414310713 | etot = -9.13334912710203 -441000 ekin = 1.26434687831999 | erot = 1.78048600607157 | epot = -12.1781820112636 | etot = -9.13334912687206 -442000 ekin = 1.25344985037798 | erot = 1.76421040799211 | epot = -12.1510093851058 | etot = -9.13334912673572 -443000 ekin = 1.25787308938312 | erot = 1.75093400476504 | epot = -12.142156220829 | etot = -9.13334912668082 -444000 ekin = 1.27654491138731 | erot = 1.74256727851856 | epot = -12.1524613166009 | etot = -9.13334912669505 -445000 ekin = 1.30762960642434 | erot = 1.74066161516909 | epot = -12.1816403483644 | etot = -9.13334912677094 -446000 ekin = 1.34878485335211 | erot = 1.74626611357013 | epot = -12.2284000938283 | etot = -9.13334912690606 -447000 ekin = 1.39739993763745 | erot = 1.75974793458045 | epot = -12.2904969993196 | etot = -9.13334912710174 -448000 ekin = 1.45076649190932 | erot = 1.78060717934147 | epot = -12.3647227986048 | etot = -9.13334912735396 -449000 ekin = 1.50623999605402 | erot = 1.80738848344743 | epot = -12.4469776071528 | etot = -9.1333491276513 -450000 ekin = 1.5613890805465 | erot = 1.83773497344407 | epot = -12.5324731819632 | etot = -9.13334912797267 -451000 ekin = 1.61412412964578 | erot = 1.86859865234491 | epot = -12.6160719102792 | etot = -9.13334912828851 -452000 ekin = 1.66280931630166 | erot = 1.89658548036437 | epot = -12.6927439252307 | etot = -9.13334912856467 -453000 ekin = 1.7063497163714 | erot = 1.9183747658684 | epot = -12.758073611013 | etot = -9.13334912877319 -454000 ekin = 1.74423056750415 | erot = 1.93111374790646 | epot = -12.8086934443075 | etot = -9.13334912889692 -455000 ekin = 1.77648988409932 | erot = 1.93270291378152 | epot = -12.8425419268151 | etot = -9.13334912893425 -456000 ekin = 1.80361911556787 | erot = 1.9219262828774 | epot = -12.8588945273431 | etot = -9.13334912889786 -457000 ekin = 1.82640016706269 | erot = 1.89842961389848 | epot = -12.858178909771 | etot = -9.1333491288098 -458000 ekin = 1.84570455025997 | erot = 1.8625929869562 | epot = -12.8416466659128 | etot = -9.13334912869665 -459000 ekin = 1.86229070171015 | erot = 1.81535342315 | epot = -12.8109932534395 | etot = -9.13334912857936 -460000 ekin = 1.87663848085941 | erot = 1.75803306182628 | epot = -12.7680206711609 | etot = -9.1333491284752 -461000 ekin = 1.88883864523272 | erot = 1.69219746384138 | epot = -12.7143852374648 | etot = -9.13334912839074 -462000 ekin = 1.89856203652394 | erot = 1.61956678027284 | epot = -12.6514779451229 | etot = -9.13334912832615 -463000 ekin = 1.90510221764579 | erot = 1.54196437877704 | epot = -12.5804157247006 | etot = -9.13334912827778 -464000 ekin = 1.90747686786769 | erot = 1.46127993198361 | epot = -12.5021059280878 | etot = -9.13334912823649 -465000 ekin = 1.90457977356283 | erot = 1.37946070091642 | epot = -12.4173896026667 | etot = -9.13334912818744 -466000 ekin = 1.89536572152456 | erot = 1.29851485172089 | epot = -12.3272297013685 | etot = -9.13334912812307 -467000 ekin = 1.87901831710111 | erot = 1.22048659414348 | epot = -12.232854039282 | etot = -9.13334912803741 -468000 ekin = 1.85509917792192 | erot = 1.1473912628404 | epot = -12.135839568692 | etot = -9.13334912792963 -469000 ekin = 1.82366605107452 | erot = 1.08110787535108 | epot = -12.0381230542294 | etot = -9.13334912780381 -470000 ekin = 1.78535216075739 | erot = 1.02324127043727 | epot = -11.9419425588602 | etot = -9.13334912766558 -471000 ekin = 1.74141051513502 | erot = 0.974982090044474 | epot = -11.8497417327 | etot = -9.13334912752053 -472000 ekin = 1.69372019706046 | erot = 0.937000644456116 | epot = -11.7640699688896 | etot = -9.13334912737304 -473000 ekin = 1.64473632771078 | erot = 0.909402534933341 | epot = -11.6874879898728 | etot = -9.13334912722864 -474000 ekin = 1.59734995177461 | erot = 0.891755018433343 | epot = -11.622454097305 | etot = -9.13334912709702 -475000 ekin = 1.55462885495348 | erot = 0.883174765262338 | epot = -11.571152747209 | etot = -9.13334912699314 -476000 ekin = 1.51944866261258 | erot = 0.882459888572011 | epot = -11.5352576781179 | etot = -9.13334912693328 -477000 ekin = 1.49408243529128 | erot = 0.888250161719579 | epot = -11.5156817239402 | etot = -9.1333491269293 -478000 ekin = 1.47985622585725 | erot = 0.899197335535745 | epot = -11.5124026883765 | etot = -9.13334912698345 -479000 ekin = 1.47695373952945 | erot = 0.914115348460641 | epot = -11.5244182150854 | etot = -9.13334912709531 -480000 ekin = 1.48439477575547 | erot = 0.932072516624243 | epot = -11.5498164196235 | etot = -9.13334912724377 -481000 ekin = 1.50022741217604 | erot = 0.952423999187706 | epot = -11.5860005387875 | etot = -9.1333491274238 -482000 ekin = 1.52172985963508 | erot = 0.974754211850123 | epot = -11.6298331991131 | etot = -9.13334912762789 -483000 ekin = 1.54567018241573 | erot = 0.998770450818459 | epot = -11.6777897610815 | etot = -9.13334912784727 -484000 ekin = 1.5685861472314 | erot = 1.02419763511229 | epot = -11.7261329104139 | etot = -9.13334912807017 -485000 ekin = 1.58707346955103 | erot = 1.05070585623507 | epot = -11.7711284540671 | etot = -9.13334912828097 -486000 ekin = 1.5980710360309 | erot = 1.07788995425036 | epot = -11.8093101187427 | etot = -9.13334912846141 -487000 ekin = 1.59911980804398 | erot = 1.10529931942497 | epot = -11.8377682560634 | etot = -9.13334912859443 -488000 ekin = 1.58856342116581 | erot = 1.13249736396505 | epot = -11.8544099137994 | etot = -9.1333491286685 -489000 ekin = 1.56566142904586 | erot = 1.15911683126035 | epot = -11.8581273889864 | etot = -9.13334912868024 -490000 ekin = 1.53060268554494 | erot = 1.1848850242751 | epot = -11.848836838455 | etot = -9.13334912863495 -491000 ekin = 1.48443427069261 | erot = 1.20959914016099 | epot = -11.8273825393277 | etot = -9.13334912847408 -492000 ekin = 1.42930345354192 | erot = 1.23291829593384 | epot = -11.7955708778614 | etot = -9.13334912838564 -493000 ekin = 1.36749564144839 | erot = 1.25438544605061 | epot = -11.7552302157762 | etot = -9.13334912827722 -494000 ekin = 1.30137262987712 | erot = 1.27348228002446 | epot = -11.7082040380584 | etot = -9.13334912815681 -495000 ekin = 1.23360970816606 | erot = 1.28954660635986 | epot = -11.656505442555 | etot = -9.13334912802907 -496000 ekin = 1.16375548639931 | erot = 1.30023195608135 | epot = -11.597336620527 | etot = -9.13334917804638 -497000 ekin = 1.02574644939749 | erot = 1.24927230425605 | epot = -11.4083678754971 | etot = -9.1333491218436 -498000 ekin = 1.13339044618068 | erot = 1.24939677704364 | epot = -11.5161363891335 | etot = -9.13334916590914 -499000 ekin = 1.16434762393443 | erot = 1.25864673154736 | epot = -11.5563434800394 | etot = -9.13334912455761 -500000 ekin = 1.16768486506973 | erot = 1.25769344443679 | epot = -11.5587274345829 | etot = -9.13334912507638 -501000 ekin = 1.17559895497739 | erot = 1.25038915442381 | epot = -11.5593372343056 | etot = -9.13334912490443 -502000 ekin = 1.18926606274124 | erot = 1.23784323632847 | epot = -11.5604584237521 | etot = -9.13334912468242 -503000 ekin = 1.20982408115136 | erot = 1.22204157664177 | epot = -11.5652147822342 | etot = -9.13334912444111 -504000 ekin = 1.2381178273724 | erot = 1.20572865378346 | epot = -11.5771956053614 | etot = -9.13334912420554 -505000 ekin = 1.27460966228983 | erot = 1.19199209322132 | epot = -11.5999508795136 | etot = -9.13334912400249 -506000 ekin = 1.31928047819791 | erot = 1.1839368767797 | epot = -11.6365664788341 | etot = -9.13334912385644 -507000 ekin = 1.37157700900694 | erot = 1.18435118386784 | epot = -11.6892773166593 | etot = -9.13334912378454 -508000 ekin = 1.43042502721723 | erot = 1.19541187481904 | epot = -11.7591860258309 | etot = -9.13334912379462 -509000 ekin = 1.49431413373027 | erot = 1.21846596296109 | epot = -11.8461292205759 | etot = -9.13334912388451 -510000 ekin = 1.56143815900149 | erot = 1.25390781315983 | epot = -11.9486950962062 | etot = -9.13334912404484 -511000 ekin = 1.6298540535969 | erot = 1.30115550674715 | epot = -12.0643586846064 | etot = -9.13334912426233 -512000 ekin = 1.69760948238587 | erot = 1.35871536005148 | epot = -12.1896739669624 | etot = -9.13334912452507 -513000 ekin = 1.76279412854926 | erot = 1.42431355747723 | epot = -12.3204568108526 | etot = -9.1333491248261 -514000 ekin = 1.82349978434352 | erot = 1.49507387318822 | epot = -12.4519227826915 | etot = -9.13334912515979 -515000 ekin = 1.87772649131863 | erot = 1.56773414237229 | epot = -12.578809759206 | etot = -9.1333491255151 -516000 ekin = 1.92332299298654 | erot = 1.63891274677026 | epot = -12.6955848656238 | etot = -9.13334912586698 -517000 ekin = 1.95805681102207 | erot = 1.70543998935156 | epot = -12.796845926548 | etot = -9.13334912617437 -518000 ekin = 1.97984991947139 | erot = 1.76473849816332 | epot = -12.8779375440238 | etot = -9.13334912638909 -519000 ekin = 1.98711819296805 | erot = 1.81518192785907 | epot = -12.9356492472993 | etot = -9.13334912647214 -520000 ekin = 1.97908911077294 | erot = 1.85632478175992 | epot = -12.9687630189464 | etot = -9.13334912641354 -521000 ekin = 1.95594858056464 | erot = 1.88892760797505 | epot = -12.9782253147673 | etot = -9.13334912622764 -522000 ekin = 1.91881161738233 | erot = 1.91475582238184 | epot = -12.9669165657166 | etot = -9.13334912595242 -523000 ekin = 1.8695404534333 | erot = 1.93620351350896 | epot = -12.9390930925794 | etot = -9.13334912563714 -524000 ekin = 1.81047332181735 | erot = 1.95582271022629 | epot = -12.8996451573767 | etot = -9.13334912533309 -525000 ekin = 1.74413482435742 | erot = 1.97582576721985 | epot = -12.8533097166652 | etot = -9.13334912508796 -526000 ekin = 1.67297434024978 | erot = 1.99761678040749 | epot = -12.8039402455968 | etot = -9.13334912493949 -527000 ekin = 1.59916865616268 | erot = 2.02141684187848 | epot = -12.7539346229491 | etot = -9.13334912490795 -528000 ekin = 1.52452149634747 | erot = 2.04605877912766 | epot = -12.703929400465 | etot = -9.13334912498985 -529000 ekin = 1.45048141638157 | erot = 2.06903286947953 | epot = -12.6528634110146 | etot = -9.13334912515348 -530000 ekin = 1.37827485203517 | erot = 2.08683821123225 | epot = -12.5984621886097 | etot = -9.13334912534224 -531000 ekin = 1.30911544825371 | erot = 2.09562136598341 | epot = -12.5380859397248 | etot = -9.13334912548764 -532000 ekin = 1.24441932207159 | erot = 2.0919865394648 | epot = -12.4697549870638 | etot = -9.13334912552745 -533000 ekin = 1.18594679653503 | erot = 2.07377924595734 | epot = -12.3930751679176 | etot = -9.1333491254252 -534000 ekin = 1.13581312461818 | erot = 2.04062941960519 | epot = -12.3097916694029 | etot = -9.13334912517958 -535000 ekin = 1.09635528031962 | erot = 1.99411201500012 | epot = -12.2238164201439 | etot = -9.13334912482411 -536000 ekin = 1.06988655696252 | erot = 1.93750945182015 | epot = -12.1407451331975 | etot = -9.13334912441483 -537000 ekin = 1.05839509272021 | erot = 1.87547351819332 | epot = -12.067217734908 | etot = -9.13334912399445 -538000 ekin = 1.06323891386383 | erot = 1.8133142469933 | epot = -12.0099022845371 | etot = -9.13334912367997 -539000 ekin = 1.08487929970935 | erot = 1.75562392315627 | epot = -11.9738523463603 | etot = -9.1333491234947 -540000 ekin = 1.12268189024 | erot = 1.70611667319426 | epot = -11.9621476869098 | etot = -9.13334912347552 -541000 ekin = 1.17481105396921 | erot = 1.66717481231705 | epot = -11.9753349899259 | etot = -9.13334912363967 -542000 ekin = 1.23824417791975 | erot = 1.63956314455877 | epot = -12.0111564464592 | etot = -9.13334912398068 -543000 ekin = 1.30892832433008 | erot = 1.62236761446997 | epot = -12.064645063264 | etot = -9.13334912446397 -544000 ekin = 1.38208514508333 | erot = 1.61318872881414 | epot = -12.1286229989291 | etot = -9.13334912503163 -545000 ekin = 1.45263801176678 | erot = 1.60857948400874 | epot = -12.1945666213833 | etot = -9.13334912560776 -546000 ekin = 1.51570974605917 | erot = 1.6046737747132 | epot = -12.2537326468843 | etot = -9.13334912611194 -547000 ekin = 1.56711452712199 | erot = 1.5978880037946 | epot = -12.2983516573924 | etot = -9.13334912647585 -548000 ekin = 1.60376221827712 | erot = 1.58554162813844 | epot = -12.3226529730727 | etot = -9.1333491266571 -549000 ekin = 1.62391041625646 | erot = 1.56625626417929 | epot = -12.3235158070828 | etot = -9.13334912664708 -550000 ekin = 1.62723358008189 | erot = 1.54012357324966 | epot = -12.3007062797783 | etot = -9.1333491264467 -551000 ekin = 1.61471889890709 | erot = 1.50851459566941 | epot = -12.2565826207224 | etot = -9.13334912614586 -552000 ekin = 1.58843016681321 | erot = 1.4734893638054 | epot = -12.1952686563899 | etot = -9.13334912577134 -553000 ekin = 1.55120098108813 | erot = 1.43753302715615 | epot = -12.1220831336151 | etot = -9.13334912537079 -554000 ekin = 1.50631636212005 | erot = 1.40318755320161 | epot = -12.0428530403011 | etot = -9.13334912497946 -555000 ekin = 1.45722878985314 | erot = 1.37279698197473 | epot = -11.963374896449 | etot = -9.13334912462112 -556000 ekin = 1.40732293283973 | erot = 1.34837590637177 | epot = -11.8890479635191 | etot = -9.13334912430758 -557000 ekin = 1.3597375077168 | erot = 1.33157707037723 | epot = -11.8246637021381 | etot = -9.13334912404409 -558000 ekin = 1.31723590731803 | erot = 1.32371628032195 | epot = -11.774301311473 | etot = -9.13334912383299 -559000 ekin = 1.28211028308052 | erot = 1.32580526483901 | epot = -11.7412646715973 | etot = -9.13334912367774 -560000 ekin = 1.25610590403879 | erot = 1.3385562626673 | epot = -11.7280112902908 | etot = -9.13334912358467 -561000 ekin = 1.2403584426244 | erot = 1.36234138771829 | epot = -11.7360489539048 | etot = -9.13334912356214 -562000 ekin = 1.23534624011934 | erot = 1.39711468449598 | epot = -11.7658100482331 | etot = -9.13334912361783 -563000 ekin = 1.24087113987902 | erot = 1.44233150301079 | epot = -11.8165517666423 | etot = -9.13334912375254 -564000 ekin = 1.25609129142723 | erot = 1.49691875870951 | epot = -11.8863591740921 | etot = -9.13334912395532 -565000 ekin = 1.27963015842495 | erot = 1.55937933474963 | epot = -11.9723586173646 | etot = -9.13334912419005 -566000 ekin = 1.30976945418571 | erot = 1.62795664730359 | epot = -12.0710752259391 | etot = -9.13334912444983 -567000 ekin = 1.34469873511645 | erot = 1.70073738341556 | epot = -12.1787852432246 | etot = -9.13334912469256 -568000 ekin = 1.3827577993125 | erot = 1.77591787234845 | epot = -12.2920247965675 | etot = -9.13334912490654 -569000 ekin = 1.42260294142859 | erot = 1.85183127906418 | epot = -12.4077833455891 | etot = -9.13334912509629 -570000 ekin = 1.46311433096579 | erot = 1.92670412008669 | epot = -12.5231675764218 | etot = -9.13334912536935 -571000 ekin = 1.50327753329307 | erot = 1.99853100883714 | epot = -12.6351576678129 | etot = -9.13334912568273 -572000 ekin = 1.54192966726832 | erot = 2.0649761373204 | epot = -12.7402549304653 | etot = -9.13334912587657 -573000 ekin = 1.57823855406821 | erot = 2.12427016697656 | epot = -12.8358578470038 | etot = -9.13334912595906 -574000 ekin = 1.61207502223778 | erot = 2.1757020138103 | epot = -12.9211261619202 | etot = -9.13334912587208 -575000 ekin = 1.64402582172922 | erot = 2.2202844101377 | epot = -12.9976593574945 | etot = -9.13334912562756 -576000 ekin = 1.67538587677304 | erot = 2.26042238855478 | epot = -13.0691573906207 | etot = -9.13334912529285 -577000 ekin = 1.70789209377811 | erot = 2.29915883241272 | epot = -13.1404000511603 | etot = -9.13334912496951 -578000 ekin = 1.74326819507297 | erot = 2.33909725075146 | epot = -13.2157145705747 | etot = -9.13334912475026 -579000 ekin = 1.78272231837321 | erot = 2.38182643841169 | epot = -13.2978978814812 | etot = -9.13334912469626 -580000 ekin = 1.82652189372187 | erot = 2.42751679139068 | epot = -13.3873878099471 | etot = -9.13334912483456 -581000 ekin = 1.87370675174828 | erot = 2.47480205693634 | epot = -13.4818579338601 | etot = -9.1333491251755 -582000 ekin = 1.92197052578147 | erot = 2.52092715153357 | epot = -13.5762468029765 | etot = -9.13334912566144 -583000 ekin = 1.96774925896735 | erot = 2.5622766080205 | epot = -13.6633749932296 | etot = -9.13334912624179 -584000 ekin = 2.00657374540193 | erot = 2.59498886543468 | epot = -13.7349117376582 | etot = -9.13334912682161 -585000 ekin = 2.03371871575739 | erot = 2.61566274201115 | epot = -13.7827305850522 | etot = -9.13334912728366 -586000 ekin = 2.04507827703348 | erot = 2.62214006252247 | epot = -13.8005674670738 | etot = -9.13334912751786 -587000 ekin = 2.03806243485725 | erot = 2.6141199488978 | epot = -13.7855315112163 | etot = -9.13334912746122 -588000 ekin = 2.01223115184455 | erot = 2.59335030112668 | epot = -13.7389305800982 | etot = -9.13334912712697 -589000 ekin = 1.96942837554738 | erot = 2.5632467336321 | epot = -13.6660242357853 | etot = -9.13334912660584 -590000 ekin = 1.91334419959305 | erot = 2.52801524733486 | epot = -13.5747085729613 | etot = -9.13334912603339 -591000 ekin = 1.84865383331265 | erot = 2.49158313368545 | epot = -13.4735860925352 | etot = -9.13334912553709 -592000 ekin = 1.7800600442048 | erot = 2.45674050607598 | epot = -13.3701496754675 | etot = -9.13334912518674 -593000 ekin = 1.71159279763216 | erot = 2.42478693107787 | epot = -13.2697288536903 | etot = -9.13334912498026 -594000 ekin = 1.64634946406535 | erot = 2.39569805899352 | epot = -13.1753966479312 | etot = -9.13334912487234 -595000 ekin = 1.58659479950168 | erot = 2.36854432554773 | epot = -13.08848824987 | etot = -9.13334912482058 -596000 ekin = 1.53398103552672 | erot = 2.3418217578273 | epot = -13.0091519181659 | etot = -9.13334912481192 -597000 ekin = 1.48969441623861 | erot = 2.31355286207825 | epot = -12.9365964031697 | etot = -9.13334912485281 -598000 ekin = 1.45449014891718 | erot = 2.28129539493194 | epot = -12.8691346687931 | etot = -9.133349124944 -599000 ekin = 1.42868283607278 | erot = 2.24230571377212 | epot = -12.8043376749072 | etot = -9.13334912506228 -600000 ekin = 1.41215819514151 | erot = 2.19421771507013 | epot = -12.7397250351106 | etot = -9.133349124899 -601000 ekin = 1.40437980065043 | erot = 2.13675092846565 | epot = -12.6744798541783 | etot = -9.13334912506218 -602000 ekin = 1.40442466854576 | erot = 2.0686359576303 | epot = -12.6064097512959 | etot = -9.13334912511984 -603000 ekin = 1.41112302450901 | erot = 1.98998056956515 | epot = -12.5344527191469 | etot = -9.13334912507278 -604000 ekin = 1.4231013515346 | erot = 1.90274524322012 | epot = -12.4591957197004 | etot = -9.13334912494573 -605000 ekin = 1.43883447823777 | erot = 1.81030632010434 | epot = -12.3824899231149 | etot = -9.13334912477274 -606000 ekin = 1.45673760096453 | erot = 1.7168424050433 | epot = -12.3069291305928 | etot = -9.133349124585 -607000 ekin = 1.4752986371436 | erot = 1.62672298752655 | epot = -12.2353707490741 | etot = -9.13334912440396 -608000 ekin = 1.49323166611483 | erot = 1.54399943868836 | epot = -12.1705802290446 | etot = -9.13334912424139 -609000 ekin = 1.50961256616777 | erot = 1.47208306433822 | epot = -12.1150447546167 | etot = -9.13334912411072 -610000 ekin = 1.52396039432232 | erot = 1.41350705715133 | epot = -12.0708165754694 | etot = -9.13334912399578 -611000 ekin = 1.53622860047837 | erot = 1.36992443741373 | epot = -12.039502161817 | etot = -9.13334912392491 -612000 ekin = 1.54668536626771 | erot = 1.3420536287331 | epot = -12.0220881189121 | etot = -9.13334912391134 -613000 ekin = 1.55571309696042 | erot = 1.32960894336408 | epot = -12.0186711642966 | etot = -9.13334912397207 -614000 ekin = 1.563563692219 | erot = 1.33131277563083 | epot = -12.0282255919713 | etot = -9.13334912412147 -615000 ekin = 1.57013881826698 | erot = 1.34494539762326 | epot = -12.0484333402285 | etot = -9.13334912433831 -616000 ekin = 1.57485681903816 | erot = 1.36757312206826 | epot = -12.0757790657655 | etot = -9.13334912465904 -617000 ekin = 1.57672646781027 | erot = 1.39546251367309 | epot = -12.105538106507 | etot = -9.13334912502361 -618000 ekin = 1.57456346737574 | erot = 1.4244801345404 | epot = -12.132392727295 | etot = -9.13334912537887 -619000 ekin = 1.5673294646989 | erot = 1.45059208153146 | epot = -12.1512706718936 | etot = -9.13334912566327 -620000 ekin = 1.55451321753706 | erot = 1.47039334455802 | epot = -12.1582556879157 | etot = -9.13334912582065 -621000 ekin = 1.53644782338304 | erot = 1.48161304591016 | epot = -12.1514099951074 | etot = -9.13334912581417 -622000 ekin = 1.51447783518414 | erot = 1.48347710481805 | epot = -12.1313040656382 | etot = -9.13334912563599 -623000 ekin = 1.49092960733273 | erot = 1.47683215248592 | epot = -12.1011108851286 | etot = -9.13334912530997 -624000 ekin = 1.4688613017048 | erot = 1.46422198591098 | epot = -12.0664324125277 | etot = -9.13334912491195 -625000 ekin = 1.45155188813316 | erot = 1.44918251593658 | epot = -12.034083528555 | etot = -9.13334912448521 -626000 ekin = 1.44224748158819 | erot = 1.43533399590959 | epot = -12.0109306015719 | etot = -9.13334912407414 -627000 ekin = 1.44381530881133 | erot = 1.42638005353812 | epot = -12.0035444860869 | etot = -9.13334912373746 -628000 ekin = 1.45833081621508 | erot = 1.42560824874111 | epot = -12.0172881884954 | etot = -9.13334912353925 -629000 ekin = 1.48676985538685 | erot = 1.43535417575888 | epot = -12.0554731546353 | etot = -9.13334912348959 -630000 ekin = 1.52866417050986 | erot = 1.45689184512165 | epot = -12.1189051392586 | etot = -9.13334912362712 -631000 ekin = 1.58193413340953 | erot = 1.49015054896213 | epot = -12.2054338063912 | etot = -9.13334912401955 -632000 ekin = 1.64234851057805 | erot = 1.53357750657515 | epot = -12.3092751416974 | etot = -9.13334912454419 -633000 ekin = 1.70466841199232 | erot = 1.58426390208643 | epot = -12.4222814392301 | etot = -9.13334912515131 -634000 ekin = 1.76318354701509 | erot = 1.6386058778909 | epot = -12.535138550642 | etot = -9.13334912573606 -635000 ekin = 1.8124262503678 | erot = 1.69306627319109 | epot = -12.6388416497458 | etot = -9.13334912618693 -636000 ekin = 1.84805557839874 | erot = 1.74492785468478 | epot = -12.7263325594999 | etot = -9.13334912641637 -637000 ekin = 1.86755595286166 | erot = 1.7928646555761 | epot = -12.7937697348498 | etot = -9.13334912641204 -638000 ekin = 1.87047357469836 | erot = 1.83697965055749 | epot = -12.8408023514645 | etot = -9.13334912620865 -639000 ekin = 1.85817220593915 | erot = 1.87849437004942 | epot = -12.8700157018716 | etot = -9.13334912588304 -640000 ekin = 1.83325502875125 | erot = 1.91930247134942 | epot = -12.8859066256153 | etot = -9.13334912551468 -641000 ekin = 1.79889805051336 | erot = 1.96149522930644 | epot = -12.8937424049792 | etot = -9.13334912515942 -642000 ekin = 1.75833330344306 | erot = 2.0070145451564 | epot = -12.8986969734556 | etot = -9.13334912485619 -643000 ekin = 1.71452400737735 | erot = 2.05742054583686 | epot = -12.9052936778113 | etot = -9.13334912459706 -644000 ekin = 1.67006045205506 | erot = 2.11379950765405 | epot = -12.9172090841409 | etot = -9.13334912443175 -645000 ekin = 1.62710169192397 | erot = 2.17652829046706 | epot = -12.9369791067501 | etot = -9.1333491243591 -646000 ekin = 1.58731920569661 | erot = 2.24499987971455 | epot = -12.9656682097832 | etot = -9.13334912437201 -647000 ekin = 1.55192879848518 | erot = 2.31774723145065 | epot = -13.0030251544301 | etot = -9.13334912449424 -648000 ekin = 1.52155547402964 | erot = 2.39216849404641 | epot = -13.0470730928058 | etot = -9.13334912472975 -649000 ekin = 1.49615701171073 | erot = 2.46459269466187 | epot = -13.0940988314493 | etot = -9.13334912507674 -650000 ekin = 1.47495820406704 | erot = 2.53042613107379 | epot = -13.1387334606614 | etot = -9.13334912552054 -651000 ekin = 1.45644758274541 | erot = 2.58442104122196 | epot = -13.1742177499967 | etot = -9.13334912602929 -652000 ekin = 1.4384805466879 | erot = 2.62109720355865 | epot = -13.1929268767948 | etot = -9.13334912654824 -653000 ekin = 1.4185353864548 | erot = 2.63533318878906 | epot = -13.1872177022428 | etot = -9.13334912699892 -654000 ekin = 1.39414099593459 | erot = 2.6231144598725 | epot = -13.1506045830999 | etot = -9.13334912729284 -655000 ekin = 1.36342278663345 | erot = 2.58232798191103 | epot = -13.0790998958767 | etot = -9.13334912733224 -656000 ekin = 1.32754554558812 | erot = 2.51343997306009 | epot = -12.9743346447928 | etot = -9.13334912614456 -657000 ekin = 1.07738759791824 | erot = 2.44669612962647 | epot = -12.6574327807795 | etot = -9.1333490532348 -658000 ekin = 1.00652014229351 | erot = 2.49084781646048 | epot = -12.6307170433127 | etot = -9.13334908455866 -659000 ekin = 1.07240085017135 | erot = 2.4292990183042 | epot = -12.6350489837628 | etot = -9.13334911528726 -660000 ekin = 1.09381648980313 | erot = 2.3010230826046 | epot = -12.528188687904 | etot = -9.13334911549627 -661000 ekin = 1.11701334337659 | erot = 2.16959631553002 | epot = -12.4199587738017 | etot = -9.13334911489508 -662000 ekin = 1.14263894057787 | erot = 2.04231481244588 | epot = -12.3183028674738 | etot = -9.13334911445 -663000 ekin = 1.17093665277018 | erot = 1.92510458368601 | epot = -12.2293903506333 | etot = -9.13334911417715 -664000 ekin = 1.20146324496878 | erot = 1.82207009509857 | epot = -12.156882454157 | etot = -9.13334911408967 -665000 ekin = 1.2328903244818 | erot = 1.73564836426701 | epot = -12.1018878027908 | etot = -9.13334911404196 -666000 ekin = 1.26340464455561 | erot = 1.66702592667295 | epot = -12.0637796854931 | etot = -9.13334911426453 -667000 ekin = 1.29102574815048 | erot = 1.61488086819728 | epot = -12.0392557309118 | etot = -9.13334911456403 -668000 ekin = 1.31376054135466 | erot = 1.57649712773101 | epot = -12.0236067839929 | etot = -9.1333491149072 -669000 ekin = 1.32989404566059 | erot = 1.54828621181143 | epot = -12.0115293727016 | etot = -9.13334911522957 -670000 ekin = 1.33826340891376 | erot = 1.52640844797163 | epot = -11.9980209723715 | etot = -9.13334911548607 -671000 ekin = 1.33847461323971 | erot = 1.50724764864628 | epot = -11.979071377528 | etot = -9.13334911564201 -672000 ekin = 1.3310196955529 | erot = 1.48781306139119 | epot = -11.9521818726236 | etot = -9.13334911567955 -673000 ekin = 1.31737035051771 | erot = 1.46610228052978 | epot = -11.9168217466101 | etot = -9.13334911556266 -674000 ekin = 1.2999252179878 | erot = 1.44131241760654 | epot = -11.8745867509713 | etot = -9.13334911537699 -675000 ekin = 1.28129254583113 | erot = 1.41347048294326 | epot = -11.8281121439111 | etot = -9.13334911513667 -676000 ekin = 1.26413925334382 | erot = 1.38336835396219 | epot = -11.7808567221925 | etot = -9.13334911488653 -677000 ekin = 1.25080949630729 | erot = 1.35227525691902 | epot = -11.7364338679181 | etot = -9.13334911469175 -678000 ekin = 1.24240325884752 | erot = 1.32122246362882 | epot = -11.6969748370346 | etot = -9.13334911455831 -679000 ekin = 1.23935164125775 | erot = 1.29124446460097 | epot = -11.663945220358 | etot = -9.13334911449931 -680000 ekin = 1.24151057852865 | erot = 1.2635834883011 | epot = -11.638443181176 | etot = -9.13334911434626 -681000 ekin = 1.2481079198664 | erot = 1.23998966299057 | epot = -11.6214466973231 | etot = -9.13334911446618 -682000 ekin = 1.257380884739 | erot = 1.22073219169185 | epot = -11.6114621910611 | etot = -9.13334911463027 -683000 ekin = 1.26715254865479 | erot = 1.20554909693427 | epot = -11.6060507603996 | etot = -9.13334911481052 -684000 ekin = 1.27521936885684 | erot = 1.19392995255055 | epot = -11.6024984363864 | etot = -9.13334911497898 -685000 ekin = 1.27965818659302 | erot = 1.18525667279546 | epot = -11.5982639744928 | etot = -9.13334911510429 -686000 ekin = 1.27906445707785 | erot = 1.17887846189336 | epot = -11.5912920341624 | etot = -9.1333491151912 -687000 ekin = 1.27268261755062 | erot = 1.17407129020767 | epot = -11.5801030230189 | etot = -9.13334911526056 -688000 ekin = 1.2604191440757 | erot = 1.17007604782204 | epot = -11.5638443071263 | etot = -9.1333491152286 -689000 ekin = 1.24287938496311 | erot = 1.16656725573226 | epot = -11.5427957558532 | etot = -9.13334911515785 -690000 ekin = 1.2211824040556 | erot = 1.16336387130235 | epot = -11.5178953904181 | etot = -9.13334911506011 -691000 ekin = 1.19679867225831 | erot = 1.16037339232328 | epot = -11.4905211795286 | etot = -9.13334911494703 -692000 ekin = 1.17139142556005 | erot = 1.15758648592469 | epot = -11.4623270263132 | etot = -9.13334911482849 -693000 ekin = 1.14685376597763 | erot = 1.15519232866932 | epot = -11.4353952091884 | etot = -9.13334911454142 -694000 ekin = 1.12537035279197 | erot = 1.15368599835963 | epot = -11.4124054656052 | etot = -9.13334911445361 -695000 ekin = 1.10824764597993 | erot = 1.15324052660334 | epot = -11.3948372869664 | etot = -9.13334911438314 -696000 ekin = 1.0964152489969 | erot = 1.15407441364564 | epot = -11.3838387769781 | etot = -9.13334911433559 -697000 ekin = 1.09040706960405 | erot = 1.15645735234421 | epot = -11.3802135362665 | etot = -9.13334911431825 -698000 ekin = 1.09030542376955 | erot = 1.16063392710707 | epot = -11.384288465206 | etot = -9.13334911432937 -699000 ekin = 1.09552536142799 | erot = 1.16669639941878 | epot = -11.3955708752099 | etot = -9.13334911436315 -700000 ekin = 1.10527379804157 | erot = 1.17478862115957 | epot = -11.4134115336379 | etot = -9.13334911443675 -701000 ekin = 1.11851271409214 | erot = 1.18492470948231 | epot = -11.4367865380995 | etot = -9.13334911452505 -702000 ekin = 1.13395549373925 | erot = 1.19694667251692 | epot = -11.4642512808869 | etot = -9.13334911463076 -703000 ekin = 1.15018285434544 | erot = 1.21057055971299 | epot = -11.4941025288036 | etot = -9.1333491147452 -704000 ekin = 1.16576673459169 | erot = 1.22535908059982 | epot = -11.5244749300498 | etot = -9.1333491148583 -705000 ekin = 1.17938915504808 | erot = 1.24076765313842 | epot = -11.5535059231453 | etot = -9.13334911495876 -706000 ekin = 1.18994261307642 | erot = 1.25622348494356 | epot = -11.5795152130563 | etot = -9.1333491150363 -707000 ekin = 1.19660107196796 | erot = 1.27122780267074 | epot = -11.6011779897208 | etot = -9.13334911508208 -708000 ekin = 1.19885615187931 | erot = 1.2854633226749 | epot = -11.6176685896449 | etot = -9.13334911509071 -709000 ekin = 1.19651981510658 | erot = 1.29888532038428 | epot = -11.6287542505517 | etot = -9.13334911506088 -710000 ekin = 1.1896995749825 | erot = 1.31177606554588 | epot = -11.6348247555237 | etot = -9.13334911499534 -711000 ekin = 1.17875387603898 | erot = 1.32474791483616 | epot = -11.636850905777 | etot = -9.13334911490182 -712000 ekin = 1.16423391784884 | erot = 1.33868945230085 | epot = -11.6362724849409 | etot = -9.13334911479125 -713000 ekin = 1.14681758774029 | erot = 1.3546630535206 | epot = -11.6348297559395 | etot = -9.13334911467859 -714000 ekin = 1.12724173591538 | erot = 1.37373509015582 | epot = -11.6343259406492 | etot = -9.13334911457805 -715000 ekin = 1.10624050750783 | erot = 1.39681075799666 | epot = -11.6364003800083 | etot = -9.13334911450384 -716000 ekin = 1.08449847089723 | erot = 1.42446438146828 | epot = -11.6423119668325 | etot = -9.13334911446702 -717000 ekin = 1.0626258673095 | erot = 1.45678801965701 | epot = -11.6527630014408 | etot = -9.13334911447428 -718000 ekin = 1.0411605651836 | erot = 1.493285805019 | epot = -11.6677954847286 | etot = -9.13334911452601 -719000 ekin = 1.02059756447165 | erot = 1.5328356540972 | epot = -11.6867823331847 | etot = -9.13334911461582 -720000 ekin = 1.00144276091742 | erot = 1.5737347811105 | epot = -11.708526656758 | etot = -9.13334911473003 -721000 ekin = 0.984282698242622 | erot = 1.61383653734357 | epot = -11.7314683504355 | etot = -9.13334911484931 -722000 ekin = 0.969856334576067 | erot = 1.65076935461989 | epot = -11.7539748041515 | etot = -9.1333491149555 -723000 ekin = 0.959109074096986 | erot = 1.68219090543913 | epot = -11.7746490945585 | etot = -9.13334911502237 -724000 ekin = 0.953206498552839 | erot = 1.70610525283234 | epot = -11.7926608664234 | etot = -9.13334911503819 -725000 ekin = 0.953487871459188 | erot = 1.72112406448039 | epot = -11.8079610509383 | etot = -9.13334911499874 -726000 ekin = 0.96134842044988 | erot = 1.72664218758949 | epot = -11.8213397229517 | etot = -9.13334911491229 -727000 ekin = 0.978055187001709 | erot = 1.72290320035172 | epot = -11.8343075021501 | etot = -9.13334911479668 -728000 ekin = 1.00452582498075 | erot = 1.71095374109418 | epot = -11.8488286807485 | etot = -9.13334911467359 -729000 ekin = 1.041101375805 | erot = 1.6925221534298 | epot = -11.8669726438041 | etot = -9.13334911456933 -730000 ekin = 1.08735958691132 | erot = 1.66981008960002 | epot = -11.8905187910182 | etot = -9.13334911450692 -731000 ekin = 1.14200418376082 | erot = 1.64524141707914 | epot = -11.9205947153442 | etot = -9.13334911450421 -732000 ekin = 1.2028531801544 | erot = 1.6211909571491 | epot = -11.9573932518755 | etot = -9.13334911457201 -733000 ekin = 1.26692596392809 | erot = 1.59976528911575 | epot = -12.0000403677474 | etot = -9.13334911470354 -734000 ekin = 1.33064406419401 | erot = 1.58254289882086 | epot = -12.0465360779241 | etot = -9.13334911490923 -735000 ekin = 1.39013484389891 | erot = 1.57032898634687 | epot = -12.093812945406 | etot = -9.13334911516024 -736000 ekin = 1.44157509140931 | erot = 1.56317476789936 | epot = -12.1380989747374 | etot = -9.13334911542874 -737000 ekin = 1.48157845590956 | erot = 1.56044545882736 | epot = -12.175373030415 | etot = -9.13334911567811 -738000 ekin = 1.50757504379143 | erot = 1.56100911668234 | epot = -12.201933276343 | etot = -9.13334911586924 -739000 ekin = 1.51813561813258 | erot = 1.5635209253064 | epot = -12.2150056594058 | etot = -9.13334911596682 -740000 ekin = 1.51318914849964 | erot = 1.56675183786185 | epot = -12.213290102308 | etot = -9.1333491159465 -741000 ekin = 1.49408865830542 | erot = 1.56989906105133 | epot = -12.197336835157 | etot = -9.1333491158003 -742000 ekin = 1.46350061535832 | erot = 1.57280025701738 | epot = -12.1696499879178 | etot = -9.13334911554208 -743000 ekin = 1.42512524133836 | erot = 1.57593310601688 | epot = -12.1344074625233 | etot = -9.13334911516808 -744000 ekin = 1.38338487585034 | erot = 1.58054361279092 | epot = -12.0972776034393 | etot = -9.13334911479806 -745000 ekin = 1.34281951273504 | erot = 1.58823582841167 | epot = -12.0644044556028 | etot = -9.13334911445607 -746000 ekin = 1.30747334764684 | erot = 1.60047096981066 | epot = -12.0412934316558 | etot = -9.13334911419833 -747000 ekin = 1.28046646004539 | erot = 1.6182176866567 | epot = -12.0320332607954 | etot = -9.13334911409333 -748000 ekin = 1.26367955922522 | erot = 1.6413289314295 | epot = -12.0383576048251 | etot = -9.1333491141704 -749000 ekin = 1.25742934418728 | erot = 1.6683144002363 | epot = -12.0590928588618 | etot = -9.13334911443821 -750000 ekin = 1.26047795506412 | erot = 1.69628448613638 | epot = -12.0901115560516 | etot = -9.13334911485111 -751000 ekin = 1.27026186445649 | erot = 1.7213338688469 | epot = -12.1249448486435 | etot = -9.13334911534013 -752000 ekin = 1.28339547084868 | erot = 1.73919075504447 | epot = -12.1559353417022 | etot = -9.13334911580908 -753000 ekin = 1.29635957465195 | erot = 1.74596876190635 | epot = -12.1756774527778 | etot = -9.13334911621948 -754000 ekin = 1.30599158739589 | erot = 1.73885024062191 | epot = -12.1781909444063 | etot = -9.13334911638853 -755000 ekin = 1.31024888114924 | erot = 1.71683511467272 | epot = -12.1604331121636 | etot = -9.13334911634163 -756000 ekin = 1.30846938320446 | erot = 1.68097972248998 | epot = -12.1227982217864 | etot = -9.13334911609197 -757000 ekin = 1.30124985040436 | erot = 1.63419006476215 | epot = -12.0687890308559 | etot = -9.13334911568938 -758000 ekin = 1.2901964108967 | erot = 1.58073563388977 | epot = -12.0042811599911 | etot = -9.13334911520461 -759000 ekin = 1.27761222226823 | erot = 1.52554636406693 | epot = -11.9365077010342 | etot = -9.13334911469902 -760000 ekin = 1.26609069505968 | erot = 1.47348693038979 | epot = -11.8729267397086 | etot = -9.13334911425916 -761000 ekin = 1.25808964010813 | erot = 1.42869550463111 | epot = -11.8201342586633 | etot = -9.13334911392401 -762000 ekin = 1.25572222199678 | erot = 1.39407442312114 | epot = -11.7831457588671 | etot = -9.13334911374923 -763000 ekin = 1.26054534568777 | erot = 1.37090045945164 | epot = -11.7647949188355 | etot = -9.13334911369611 -764000 ekin = 1.27353435438893 | erot = 1.35887199087599 | epot = -11.765755459057 | etot = -9.13334911379209 -765000 ekin = 1.29496682598708 | erot = 1.35616457699752 | epot = -11.784480516978 | etot = -9.13334911399342 -766000 ekin = 1.32454629040877 | erot = 1.35977679504827 | epot = -11.8176721997206 | etot = -9.13334911426354 -767000 ekin = 1.36163954270418 | erot = 1.36618632226284 | epot = -11.8611749795223 | etot = -9.13334911455532 -768000 ekin = 1.40531019891056 | erot = 1.37181010086345 | epot = -11.9104694146033 | etot = -9.1333491148293 -769000 ekin = 1.45446512867426 | erot = 1.3735349805472 | epot = -11.9613492242621 | etot = -9.13334911504064 -770000 ekin = 1.50793050150594 | erot = 1.36921125653879 | epot = -12.0104908732812 | etot = -9.13334911523644 -771000 ekin = 1.56389616691507 | erot = 1.35775090665738 | epot = -12.0549961888307 | etot = -9.13334911525823 -772000 ekin = 1.62113703502565 | erot = 1.3397032351014 | epot = -12.0941893853161 | etot = -9.13334911518905 -773000 ekin = 1.67872851567452 | erot = 1.31702982994443 | epot = -12.1291074606815 | etot = -9.13334911506253 -774000 ekin = 1.73569257106584 | erot = 1.29264163256045 | epot = -12.161683318549 | etot = -9.13334911492273 -775000 ekin = 1.79085656131151 | erot = 1.26988000057613 | epot = -12.1940856766996 | etot = -9.13334911481191 -776000 ekin = 1.84276100465629 | erot = 1.25197534043462 | epot = -12.22808545985 | etot = -9.1333491147591 -777000 ekin = 1.88967118601021 | erot = 1.24159765896537 | epot = -12.2646179597479 | etot = -9.13334911477235 -778000 ekin = 1.92971622257856 | erot = 1.24057583219052 | epot = -12.3036411696102 | etot = -9.13334911484109 -779000 ekin = 1.9611316425201 | erot = 1.24980912497287 | epot = -12.3442898824337 | etot = -9.13334911494076 -780000 ekin = 1.98254203383388 | erot = 1.26932045670087 | epot = -12.3852116055787 | etot = -9.13334911504397 -781000 ekin = 1.99321406402893 | erot = 1.29840823520918 | epot = -12.424971414368 | etot = -9.13334911512989 -782000 ekin = 1.99321095938066 | erot = 1.33580885493627 | epot = -12.4623689295052 | etot = -9.13334911518827 -783000 ekin = 1.98342491290893 | erot = 1.37983642299143 | epot = -12.4966104511182 | etot = -9.13334911521788 -784000 ekin = 1.9655123842759 | erot = 1.42849371621316 | epot = -12.5273552156592 | etot = -9.13334911517014 -785000 ekin = 1.94195910109809 | erot = 1.4796134882127 | epot = -12.5549217044722 | etot = -9.13334911516144 -786000 ekin = 1.91549982324098 | erot = 1.53087711625688 | epot = -12.5797260546341 | etot = -9.13334911513619 -787000 ekin = 1.88902915931362 | erot = 1.57997565974334 | epot = -12.6023539341502 | etot = -9.13334911509327 -788000 ekin = 1.86553746552517 | erot = 1.62478646023569 | epot = -12.6236730407985 | etot = -9.13334911503765 -789000 ekin = 1.84793067282888 | erot = 1.66350572424678 | epot = -12.64478551204 | etot = -9.13334911496435 -790000 ekin = 1.83884831411046 | erot = 1.69477325869788 | epot = -12.666970687703 | etot = -9.13334911489468 -791000 ekin = 1.84038435200563 | erot = 1.7176812784652 | epot = -12.6914147453263 | etot = -9.13334911485547 -792000 ekin = 1.85374621230498 | erot = 1.73169683788286 | epot = -12.7187921650658 | etot = -9.13334911487796 -793000 ekin = 1.8789217872916 | erot = 1.73653576921967 | epot = -12.7488066714975 | etot = -9.13334911498622 -794000 ekin = 1.91440510045115 | erot = 1.73204169925583 | epot = -12.7797959148858 | etot = -9.13334911517881 -795000 ekin = 1.95726697872348 | erot = 1.71818976214858 | epot = -12.8088058562927 | etot = -9.13334911542061 -796000 ekin = 2.00360851779832 | erot = 1.69525335456394 | epot = -12.83221098801 | etot = -9.13334911564777 -797000 ekin = 2.04914358120832 | erot = 1.6640594673882 | epot = -12.8465521643865 | etot = -9.13334911578995 -798000 ekin = 2.08995546228143 | erot = 1.62623745949242 | epot = -12.8495420375764 | etot = -9.13334911580254 -799000 ekin = 2.12309292252157 | erot = 1.58427028112694 | epot = -12.8407123193349 | etot = -9.13334911568641 -800000 ekin = 2.14682990848697 | erot = 1.54126138555531 | epot = -12.8214404095241 | etot = -9.1333491154818 -801000 ekin = 2.16058282774156 | erot = 1.50048202043082 | epot = -12.7944139634182 | etot = -9.13334911524585 -802000 ekin = 2.16461511111025 | erot = 1.46486615498777 | epot = -12.7628303811285 | etot = -9.13334911503043 -803000 ekin = 2.15969104318309 | erot = 1.43661335438027 | epot = -12.7296535124319 | etot = -9.13334911486852 -804000 ekin = 2.14679128689927 | erot = 1.41698988504299 | epot = -12.6971302867013 | etot = -9.133349114759 -805000 ekin = 2.12692065946171 | erot = 1.40638520511209 | epot = -12.6666549792979 | etot = -9.13334911472415 -806000 ekin = 2.10099028265881 | erot = 1.40422932571964 | epot = -12.638568723139 | etot = -9.13334911476051 -807000 ekin = 2.06982763844373 | erot = 1.40909451156273 | epot = -12.6122712648444 | etot = -9.13334911483793 -808000 ekin = 2.03419092300448 | erot = 1.4191942216523 | epot = -12.5867342595854 | etot = -9.13334911492858 -809000 ekin = 1.99478586658702 | erot = 1.43238858340406 | epot = -12.5605235650437 | etot = -9.13334911505266 -810000 ekin = 1.95230744549328 | erot = 1.44625258193298 | epot = -12.5319091426013 | etot = -9.13334911517508 -811000 ekin = 1.90747094191263 | erot = 1.45847148724801 | epot = -12.4992915444435 | etot = -9.13334911528283 -812000 ekin = 1.86102893104771 | erot = 1.4670396355065 | epot = -12.4614176819174 | etot = -9.1333491153632 -813000 ekin = 1.81416432245149 | erot = 1.47049868910168 | epot = -12.4180121266893 | etot = -9.13334911513612 -814000 ekin = 1.76902926168515 | erot = 1.46826739314062 | epot = -12.3706457701111 | etot = -9.13334911528532 -815000 ekin = 1.71533069951599 | erot = 1.45797598426857 | epot = -12.3066557948091 | etot = -9.13334911102451 -816000 ekin = 1.68468183703012 | erot = 1.43935942021377 | epot = -12.2573903676517 | etot = -9.13334911040781 -817000 ekin = 1.67569540451046 | erot = 1.42022759194491 | epot = -12.2292721046041 | etot = -9.13334910814875 -818000 ekin = 1.6543180407743 | erot = 1.40071144600671 | epot = -12.1883785945421 | etot = -9.1333491077611 -819000 ekin = 1.63740188370202 | erot = 1.3825693171654 | epot = -12.1533203082532 | etot = -9.13334910738577 -820000 ekin = 1.62512170449269 | erot = 1.36928168851892 | epot = -12.1277525000358 | etot = -9.13334910702415 -821000 ekin = 1.61915909096608 | erot = 1.36404110714174 | epot = -12.1165493048155 | etot = -9.13334910670769 -822000 ekin = 1.62172343975879 | erot = 1.36925913745439 | epot = -12.1243316837311 | etot = -9.1333491065179 -823000 ekin = 1.63427494813185 | erot = 1.38616632187947 | epot = -12.1537903765206 | etot = -9.13334910650931 -824000 ekin = 1.65698382619249 | erot = 1.41459711182067 | epot = -12.2049300447062 | etot = -9.13334910669302 -825000 ekin = 1.68854753275391 | erot = 1.45301631838177 | epot = -12.2749129581741 | etot = -9.13334910703845 -826000 ekin = 1.72638863498139 | erot = 1.49875661575832 | epot = -12.3584943582278 | etot = -9.13334910748809 -827000 ekin = 1.7671042338297 | erot = 1.54839439230476 | epot = -12.4488477341105 | etot = -9.13334910797603 -828000 ekin = 1.8069848233623 | erot = 1.59818184897738 | epot = -12.5385157807839 | etot = -9.13334910844426 -829000 ekin = 1.84246939972193 | erot = 1.64447465714772 | epot = -12.6202931657147 | etot = -9.13334910884503 -830000 ekin = 1.87048980345312 | erot = 1.68412933436257 | epot = -12.6879682469559 | etot = -9.13334910914018 -831000 ekin = 1.88871335829486 | erot = 1.71486645415863 | epot = -12.7369289217531 | etot = -9.13334910929959 -832000 ekin = 1.8956991679299 | erot = 1.73558694750314 | epot = -12.7646352247374 | etot = -9.13334910930432 -833000 ekin = 1.89096344936275 | erot = 1.74659447550954 | epot = -12.7709070340259 | etot = -9.13334910915363 -834000 ekin = 1.87493429544978 | erot = 1.74964392180032 | epot = -12.757927326139 | etot = -9.13334910888886 -835000 ekin = 1.84878280513717 | erot = 1.7476202730817 | epot = -12.7297521867426 | etot = -9.13334910852377 -836000 ekin = 1.81414476908622 | erot = 1.74421722089262 | epot = -12.6917110981184 | etot = -9.13334910813955 -837000 ekin = 1.77277875466035 | erot = 1.74335285140424 | epot = -12.649480713868 | etot = -9.13334910780345 -838000 ekin = 1.72624445529917 | erot = 1.74841404793899 | epot = -12.6080076108044 | etot = -9.1333491075663 -839000 ekin = 1.67568816109172 | erot = 1.76165550556133 | epot = -12.5706927741081 | etot = -9.13334910745503 -840000 ekin = 1.62179135097772 | erot = 1.78387657047957 | epot = -12.5390170289133 | etot = -9.13334910745602 -841000 ekin = 1.56488441149642 | erot = 1.81456573945265 | epot = -12.5127992584871 | etot = -9.13334910753799 -842000 ekin = 1.50517399561483 | erot = 1.85205645867799 | epot = -12.4905795619901 | etot = -9.1333491076973 -843000 ekin = 1.44300548282572 | erot = 1.89358112525555 | epot = -12.4699357158877 | etot = -9.13334910780638 -844000 ekin = 1.37906620629623 | erot = 1.93639685189906 | epot = -12.4488121660662 | etot = -9.1333491078709 -845000 ekin = 1.31446352832021 | erot = 1.97812996440304 | epot = -12.4259426005943 | etot = -9.13334910787105 -846000 ekin = 1.25068692328186 | erot = 2.0170023495777 | epot = -12.4010383806625 | etot = -9.13334910780295 -847000 ekin = 1.18947724706781 | erot = 2.05204320496021 | epot = -12.3748695597031 | etot = -9.13334910767511 -848000 ekin = 1.13265732503597 | erot = 2.08314733282525 | epot = -12.3491537653654 | etot = -9.13334910750421 -849000 ekin = 1.08197657768912 | erot = 2.11099249699057 | epot = -12.3263181819891 | etot = -9.13334910730939 -850000 ekin = 1.03899924536999 | erot = 2.13684654288889 | epot = -12.3091948953714 | etot = -9.13334910711252 -851000 ekin = 1.00503792488698 | erot = 2.16230618703386 | epot = -12.3006932188552 | etot = -9.13334910693433 -852000 ekin = 0.981116857862461 | erot = 2.18901371777386 | epot = -12.3034796824288 | etot = -9.13334910679252 -853000 ekin = 0.967947652214265 | erot = 2.21839549976 | epot = -12.3196922586772 | etot = -9.13334910670291 -854000 ekin = 0.965908910680345 | erot = 2.25145766404042 | epot = -12.350715681394 | etot = -9.13334910667321 -855000 ekin = 0.975031148285144 | erot = 2.28866143870958 | epot = -12.3970416937005 | etot = -9.13334910670573 -856000 ekin = 0.994993726111922 | erot = 2.32988587268686 | epot = -12.458228705595 | etot = -9.13334910679624 -857000 ekin = 1.02514000045526 | erot = 2.37447147766155 | epot = -12.5329605850519 | etot = -9.1333491069351 -858000 ekin = 1.06451194042811 | erot = 2.42132581265304 | epot = -12.6191868601907 | etot = -9.13334910710959 -859000 ekin = 1.11189872921032 | erot = 2.4690621764797 | epot = -12.7143100129972 | etot = -9.13334910730715 -860000 ekin = 1.16588800432851 | erot = 2.51613734357938 | epot = -12.8153744554262 | etot = -9.1333491075183 -861000 ekin = 1.22490604810107 | erot = 2.56095681693497 | epot = -12.9192119727746 | etot = -9.13334910773851 -862000 ekin = 1.28723632581143 | erot = 2.60192847235753 | epot = -13.0225139061385 | etot = -9.13334910796952 -863000 ekin = 1.3510143193897 | erot = 2.63746581473987 | epot = -13.1218292423449 | etot = -9.13334910821536 -864000 ekin = 1.41420820519538 | erot = 2.66596355872735 | epot = -13.213520872402 | etot = -9.13334910847929 -865000 ekin = 1.47460562929754 | erot = 2.68578195462017 | epot = -13.2937366926771 | etot = -9.13334910875935 -866000 ekin = 1.52983303721746 | erot = 2.69527584724675 | epot = -13.3584579935089 | etot = -9.13334910904468 -867000 ekin = 1.57743376517692 | erot = 2.69288933093158 | epot = -13.4036722054228 | etot = -9.1333491093143 -868000 ekin = 1.61502389037981 | erot = 2.67731200497068 | epot = -13.4256850048896 | etot = -9.13334910953911 -869000 ekin = 1.64053051308534 | erot = 2.64766625523692 | epot = -13.4215458780077 | etot = -9.13334910968546 -870000 ekin = 1.65249590024961 | erot = 2.60367561911745 | epot = -13.3895206290897 | etot = -9.13334910972266 -871000 ekin = 1.65040511753298 | erot = 2.54576053409616 | epot = -13.3295147612589 | etot = -9.13334910962978 -872000 ekin = 1.63497077369899 | erot = 2.47502461258462 | epot = -13.2433444956856 | etot = -9.133349109402 -873000 ekin = 1.60829551084935 | erot = 2.39312864666234 | epot = -13.1347732665654 | etot = -9.13334910905374 -874000 ekin = 1.57383856496055 | erot = 2.30208675131772 | epot = -13.0092744248964 | etot = -9.13334910861812 -875000 ekin = 1.53613967510654 | erot = 2.20404109160993 | epot = -12.8735298748602 | etot = -9.13334910814374 -876000 ekin = 1.50030007469727 | erot = 2.10106901465442 | epot = -12.7347181970396 | etot = -9.13334910768791 -877000 ekin = 1.47128183648615 | erot = 1.9950559248475 | epot = -12.5996868686408 | etot = -9.13334910730713 -878000 ekin = 1.45315269233919 | erot = 1.88764504252361 | epot = -12.4741468419076 | etot = -9.13334910704481 -879000 ekin = 1.44845009592096 | erot = 1.78026193724247 | epot = -12.3620611400824 | etot = -9.13334910691899 -880000 ekin = 1.45783397194371 | erot = 1.67420503622043 | epot = -12.2653881150816 | etot = -9.13334910691747 -881000 ekin = 1.48012455417244 | erot = 1.57078382964924 | epot = -12.184257490823 | etot = -9.13334910700136 -882000 ekin = 1.51270015737959 | erot = 1.47147015193218 | epot = -12.1175194164301 | etot = -9.13334910711833 -883000 ekin = 1.55211568292956 | erot = 1.3780124488386 | epot = -12.0634772389891 | etot = -9.13334910722097 -884000 ekin = 1.59475301551035 | erot = 1.29246300163619 | epot = -12.0205651244261 | etot = -9.13334910727952 -885000 ekin = 1.63734681493634 | erot = 1.21709221485511 | epot = -11.9877881370758 | etot = -9.13334910728433 -886000 ekin = 1.67731211301505 | erot = 1.15420415260406 | epot = -11.964865372863 | etot = -9.13334910724389 -887000 ekin = 1.71288068346796 | erot = 1.10590165063358 | epot = -11.9521314412762 | etot = -9.13334910717465 -888000 ekin = 1.74309500658037 | erot = 1.0738583453026 | epot = -11.950302458979 | etot = -9.13334910709607 -889000 ekin = 1.76770969092178 | erot = 1.05913784423415 | epot = -11.9601966421833 | etot = -9.13334910702742 -890000 ekin = 1.78703240996917 | erot = 1.06207375034143 | epot = -11.9824552672978 | etot = -9.1333491069872 -891000 ekin = 1.80172329225239 | erot = 1.0822074746527 | epot = -12.0172798738974 | etot = -9.13334910699232 -892000 ekin = 1.81257293682803 | erot = 1.11828058017375 | epot = -12.0642026240573 | etot = -9.13334910705554 -893000 ekin = 1.82028982711245 | erot = 1.16828769624483 | epot = -12.1219266305377 | etot = -9.13334910718043 -894000 ekin = 1.82533649727562 | erot = 1.22960280171444 | epot = -12.1882884063505 | etot = -9.13334910736046 -895000 ekin = 1.82785071658345 | erot = 1.29918775471572 | epot = -12.2603875788748 | etot = -9.13334910757561 -896000 ekin = 1.82766966746167 | erot = 1.37387583337395 | epot = -12.3348946086319 | etot = -9.13334910779625 -897000 ekin = 1.82444603805884 | erot = 1.450698935459 | epot = -12.4084940815071 | etot = -9.1333491079893 -898000 ekin = 1.81781661002986 | erot = 1.52720356358779 | epot = -12.4783692817442 | etot = -9.13334910812654 -899000 ekin = 1.80756915106169 | erot = 1.60168843031701 | epot = -12.542606689571 | etot = -9.13334910819232 -900000 ekin = 1.79375843952035 | erot = 1.67330364935026 | epot = -12.6004111970587 | etot = -9.13334910818809 -901000 ekin = 1.77674318471729 | erot = 1.74197941470073 | epot = -12.6520717075493 | etot = -9.13334910813131 -902000 ekin = 1.75714245724149 | erot = 1.80819394413506 | epot = -12.6986855094274 | etot = -9.13334910805086 -903000 ekin = 1.73573344436742 | erot = 1.87263325997332 | epot = -12.7417158123196 | etot = -9.13334910797882 -904000 ekin = 1.71332625903819 | erot = 1.93582474199559 | epot = -12.7825001089758 | etot = -9.13334910794204 -905000 ekin = 1.69065428565829 | erot = 1.99783248447312 | epot = -12.8218358780868 | etot = -9.13334910795542 -906000 ekin = 1.66831072851898 | erot = 2.0580838142567 | epot = -12.8597436507951 | etot = -9.1333491080194 -907000 ekin = 1.64674588300155 | erot = 2.11535919829805 | epot = -12.8954541894192 | etot = -9.13334910811959 -908000 ekin = 1.62631907110854 | erot = 2.16793324018485 | epot = -12.9276014195275 | etot = -9.1333491082341 -909000 ekin = 1.60738004097872 | erot = 2.21381581989075 | epot = -12.9545449692098 | etot = -9.13334910834033 -910000 ekin = 1.59034402489554 | erot = 2.25102295606656 | epot = -12.9747160893832 | etot = -9.13334910842113 -911000 ekin = 1.5757278270972 | erot = 2.27781488088298 | epot = -12.9868918164479 | etot = -9.1333491084677 -912000 ekin = 1.56413054682574 | erot = 2.29287003009408 | epot = -12.9903496853987 | etot = -9.1333491084789 -913000 ekin = 1.55616398737313 | erot = 2.29539983338945 | epot = -12.9849129292197 | etot = -9.13334910845709 -914000 ekin = 1.55235379274234 | erot = 2.28522760390945 | epot = -12.9709305050575 | etot = -9.13334910840569 -915000 ekin = 1.55303636075931 | erot = 2.26284508700303 | epot = -12.9492305560909 | etot = -9.13334910832854 -916000 ekin = 1.55827003373402 | erot = 2.22943339363176 | epot = -12.9210525355978 | etot = -9.13334910823199 -917000 ekin = 1.56776924055919 | erot = 2.18681551600403 | epot = -12.8879338646899 | etot = -9.13334910812669 -918000 ekin = 1.58086450735616 | erot = 2.13731406707604 | epot = -12.8515276824606 | etot = -9.13334910802844 -919000 ekin = 1.59649190921356 | erot = 2.08351907894305 | epot = -12.8133600961094 | etot = -9.13334910795276 -920000 ekin = 1.61321892883215 | erot = 2.02800735916391 | epot = -12.7745753959083 | etot = -9.13334910791224 -921000 ekin = 1.62931395437166 | erot = 1.97307497750016 | epot = -12.7357380397844 | etot = -9.1333491079126 -922000 ekin = 1.64286104745973 | erot = 1.92053870339868 | epot = -12.6967488588085 | etot = -9.1333491079501 -923000 ekin = 1.6519123439022 | erot = 1.87163759206758 | epot = -12.6568990439832 | etot = -9.13334910801338 -924000 ekin = 1.65466206200493 | erot = 1.82703710611869 | epot = -12.6150482762095 | etot = -9.13334910808586 -925000 ekin = 1.64962158355265 | erot = 1.78691680127086 | epot = -12.5698874929728 | etot = -9.13334910814926 -926000 ekin = 1.63577435705081 | erot = 1.75111283229508 | epot = -12.5202362975322 | etot = -9.13334910818633 -927000 ekin = 1.61269412580165 | erot = 1.71928618606909 | epot = -12.4653294200535 | etot = -9.13334910818274 -928000 ekin = 1.58061327337614 | erot = 1.69109387512271 | epot = -12.4050562566278 | etot = -9.1333491081289 -929000 ekin = 1.54043465717785 | erot = 1.66634444993334 | epot = -12.3401282151314 | etot = -9.13334910802019 -930000 ekin = 1.49368612296071 | erot = 1.64511875929312 | epot = -12.272153990113 | etot = -9.13334910785914 -931000 ekin = 1.44242020034653 | erot = 1.62783092394405 | epot = -12.2036002319477 | etot = -9.13334910765707 -932000 ekin = 1.38906420476601 | erot = 1.61520048768548 | epot = -12.1376137998864 | etot = -9.13334910743492 -933000 ekin = 1.33622958394485 | erot = 1.6081156841091 | epot = -12.0776943752761 | etot = -9.13334910722217 -934000 ekin = 1.28649486980888 | erot = 1.60739378973688 | epot = -12.0272377665998 | etot = -9.13334910705402 -935000 ekin = 1.24218246522804 | erot = 1.6134791908439 | epot = -11.9890107630357 | etot = -9.13334910696378 -936000 ekin = 1.20515312894639 | erot = 1.62614770367122 | epot = -11.9646499395944 | etot = -9.13334910697676 -937000 ekin = 1.17664231212851 | erot = 1.6442958335604 | epot = -11.9542872527933 | etot = -9.13334910710437 -938000 ekin = 1.15716006416317 | erot = 1.66588444176712 | epot = -11.9563936132696 | etot = -9.13334910733934 -939000 ekin = 1.14647171706266 | erot = 1.6881032683341 | epot = -11.9679240930434 | etot = -9.13334910764666 -940000 ekin = 1.14367004076054 | erot = 1.70771457435669 | epot = -11.9847337231134 | etot = -9.13334910799618 -941000 ekin = 1.1473388455791 | erot = 1.72149292702196 | epot = -12.0021808809227 | etot = -9.13334910832164 -942000 ekin = 1.15580134675009 | erot = 1.72687300442719 | epot = -12.0160234597396 | etot = -9.13334910856235 -943000 ekin = 1.16743729508088 | erot = 1.72249936628187 | epot = -12.0232857700279 | etot = -9.13334910866513 -944000 ekin = 1.18103106469623 | erot = 1.7085871246677 | epot = -12.0229672979652 | etot = -9.13334910860128 -945000 ekin = 1.1960680444943 | erot = 1.68696892709797 | epot = -12.0163860799751 | etot = -9.13334910838281 -946000 ekin = 1.21284058105875 | erot = 1.66075870252106 | epot = -12.0069483916519 | etot = -9.13334910807212 -947000 ekin = 1.23222210569487 | erot = 1.63367011142218 | epot = -11.9992413248878 | etot = -9.13334910777077 -948000 ekin = 1.25509690713185 | erot = 1.60916358074283 | epot = -11.9976095954608 | etot = -9.13334910758613 -949000 ekin = 1.28167104219273 | erot = 1.5896908039578 | epot = -12.0047109537303 | etot = -9.13334910757972 -950000 ekin = 1.31105510037397 | erot = 1.57628415675868 | epot = -12.0206883648703 | etot = -9.13334910773768 -951000 ekin = 1.34140314928571 | erot = 1.56859135850371 | epot = -12.0433436157719 | etot = -9.13334910798252 -952000 ekin = 1.37054117669372 | erot = 1.56526000758929 | epot = -12.069150292504 | etot = -9.13334910822102 -953000 ekin = 1.39670348102587 | erot = 1.56444621741211 | epot = -12.0944988068298 | etot = -9.13334910839183 -954000 ekin = 1.41897529239146 | erot = 1.56423287012898 | epot = -12.1165572710023 | etot = -9.13334910848183 -955000 ekin = 1.43729048071804 | erot = 1.5628747995038 | epot = -12.1335143887331 | etot = -9.13334910851122 -956000 ekin = 1.45211066333914 | erot = 1.55892938544642 | epot = -12.1443891572912 | etot = -9.13334910850569 -957000 ekin = 1.46402190624319 | erot = 1.55132217592857 | epot = -12.1486931906549 | etot = -9.13334910848318 -958000 ekin = 1.47342593726502 | erot = 1.53954965708395 | epot = -12.1463247027848 | etot = -9.13334910843584 -959000 ekin = 1.48038578495474 | erot = 1.52394133598125 | epot = -12.137676229295 | etot = -9.13334910835898 -960000 ekin = 1.4846060403427 | erot = 1.50575363434298 | epot = -12.1237087829308 | etot = -9.13334910824516 -961000 ekin = 1.48549975935911 | erot = 1.48721075409997 | epot = -12.1060596215514 | etot = -9.13334910809229 -962000 ekin = 1.48229853495805 | erot = 1.47141202581677 | epot = -12.0870596686812 | etot = -9.1333491079064 -963000 ekin = 1.47417603271195 | erot = 1.46210240866553 | epot = -12.069627549079 | etot = -9.13334910770149 -964000 ekin = 1.46036644523782 | erot = 1.46332191689043 | epot = -12.0570374696247 | etot = -9.13334910749646 -965000 ekin = 1.44026662180513 | erot = 1.4789632478734 | epot = -12.052578976996 | etot = -9.13334910731744 -966000 ekin = 1.41351583398992 | erot = 1.51227943253497 | epot = -12.0591443737153 | etot = -9.13334910719041 -967000 ekin = 1.38005134110581 | erot = 1.56539665065099 | epot = -12.0787970988967 | etot = -9.13334910713991 -968000 ekin = 1.34025482723033 | erot = 1.63885686280376 | epot = -12.1124607972101 | etot = -9.13334910717598 -969000 ekin = 1.2947692198018 | erot = 1.73132793714239 | epot = -12.1594462642669 | etot = -9.13334910732274 -970000 ekin = 1.24442005391699 | erot = 1.83972520716413 | epot = -12.2174943686209 | etot = -9.13334910753978 -971000 ekin = 1.19046696426425 | erot = 1.95943091413493 | epot = -12.2832469861951 | etot = -9.13334910779591 -972000 ekin = 1.13463097113061 | erot = 2.08475088506706 | epot = -12.3527309642468 | etot = -9.13334910804911 -973000 ekin = 1.07911059567514 | erot = 2.20953944506054 | epot = -12.4219991489933 | etot = -9.13334910825765 -974000 ekin = 1.02657367041436 | erot = 2.32774347844032 | epot = -12.4876662572788 | etot = -9.13334910842407 -975000 ekin = 0.979977932768793 | erot = 2.43392801407682 | epot = -12.5472550553323 | etot = -9.13334910848667 -976000 ekin = 0.942304887102471 | erot = 2.52399013958441 | epot = -12.5996441351603 | etot = -9.13334910847343 -977000 ekin = 0.916335295709716 | erot = 2.59517570126148 | epot = -12.6448601053816 | etot = -9.13334910841042 -978000 ekin = 0.904316422895417 | erot = 2.64601698758899 | epot = -12.6836825188159 | etot = -9.13334910833152 -979000 ekin = 0.907654941512151 | erot = 2.67612704045885 | epot = -12.7171310902396 | etot = -9.13334910826861 -980000 ekin = 0.926700183438725 | erot = 2.68592744663146 | epot = -12.7459767383145 | etot = -9.13334910824436 -981000 ekin = 0.960659745241547 | erot = 2.67638285525772 | epot = -12.770391708766 | etot = -9.13334910826674 -982000 ekin = 1.00766017971382 | erot = 2.64879736698571 | epot = -12.7898066550302 | etot = -9.13334910833062 -983000 ekin = 1.06493892794389 | erot = 2.60470505313269 | epot = -12.8029930894938 | etot = -9.13334910841725 -984000 ekin = 1.12913508942468 | erot = 2.54586103452334 | epot = -12.808345232448 | etot = -9.13334910849994 -985000 ekin = 1.19663599746289 | erot = 2.47431116848726 | epot = -12.8042962744991 | etot = -9.13334910854893 -986000 ekin = 1.2639316426873 | erot = 2.39249159635318 | epot = -12.7897723475801 | etot = -9.13334910853965 -987000 ekin = 1.32792910237771 | erot = 2.30329384114304 | epot = -12.7645720519798 | etot = -9.13334910845902 -988000 ekin = 1.38618594053593 | erot = 2.2100370453855 | epot = -12.7295720942306 | etot = -9.13334910830914 -989000 ekin = 1.43703663167589 | erot = 2.11631776633422 | epot = -12.6867035061176 | etot = -9.13334910810747 -990000 ekin = 1.47960743029125 | erot = 2.02574976473974 | epot = -12.6387063029119 | etot = -9.13334910788087 -991000 ekin = 1.51373724656088 | erot = 1.94164272474697 | epot = -12.5887290789682 | etot = -9.13334910766035 -992000 ekin = 1.53983818596799 | erot = 1.86668512513884 | epot = -12.5398724185799 | etot = -9.1333491074731 -993000 ekin = 1.55873490678584 | erot = 1.80268982002861 | epot = -12.4947738341534 | etot = -9.13334910733891 -994000 ekin = 1.57151651520304 | erot = 1.7504391420354 | epot = -12.4553047645059 | etot = -9.13334910726744 -995000 ekin = 1.57942173441972 | erot = 1.70964079466343 | epot = -12.4224116363426 | etot = -9.13334910725948 -996000 ekin = 1.58376261679052 | erot = 1.67898574509867 | epot = -12.3960974691973 | etot = -9.13334910730809 -997000 ekin = 1.58587878582325 | erot = 1.65629050257133 | epot = -12.3755183957957 | etot = -9.13334910740111 -998000 ekin = 1.58710748478689 | erot = 1.63870906507373 | epot = -12.3591656573833 | etot = -9.13334910752265 -999000 ekin = 1.58875603207076 | erot = 1.62299637534363 | epot = -12.3451015150712 | etot = -9.13334910765678 -1000000 ekin = 1.59207001222984 | erot = 1.60581739803193 | epot = -12.3312365180429 | etot = -9.13334910778118 - 1000000 0.11793111 -1.2674127 0.034288999 -1.0739167 -1.3883882e-05 64000 -Loop time of 12.2549 on 4 procs for 1000000 steps with 10 atoms - -Performance: 70502.380 tau/day, 81599.976 timesteps/s -99.6% CPU use with 4 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 4.621 | 6.1682 | 7.6888 | 57.8 | 50.33 -Bond | 0.23368 | 0.29564 | 0.38327 | 11.2 | 2.41 -Neigh | 0.01308 | 0.013114 | 0.013149 | 0.0 | 0.11 -Comm | 1.714 | 1.885 | 2.078 | 9.8 | 15.38 -Output | 0.080169 | 0.082844 | 0.086603 | 0.8 | 0.68 -Modify | 0.53188 | 0.62981 | 0.73082 | 12.3 | 5.14 -Other | | 3.18 | | | 25.95 - -Nlocal: 2.50000 ave 4 max 1 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Nghost: 7.50000 ave 9 max 6 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Neighs: 16.7500 ave 26 max 8 min -Histogram: 2 0 0 0 0 0 0 0 0 2 - -Total # of neighbors = 67 -Ave neighs/atom = 6.7000000 -Ave special neighs/atom = 3.6000000 -Neighbor list builds = 1000 -Dangerous builds = 0 - -write_data last_config.${number}.* nocoeff -write_data last_config.1.* nocoeff -System init for write_data ... -Total wall time: 0:00:12 diff --git a/examples/PACKAGES/cgdna/examples/oxDNA/duplex1/log.2Jul21.duplex1.g++.1 b/examples/PACKAGES/cgdna/examples/oxDNA/duplex1/log.2Jul21.duplex1.g++.1 new file mode 100644 index 0000000000..f1b7eb56eb --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/oxDNA/duplex1/log.2Jul21.duplex1.g++.1 @@ -0,0 +1,1171 @@ +LAMMPS (2 Jul 2021) +variable number equal 1 +variable ofreq equal 1000 +variable efreq equal 1000 +variable T equal 0.1 + +units lj + +dimension 3 + +newton on + +boundary p p p + +atom_style hybrid bond ellipsoid oxdna +WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (../atom_vec_hybrid.cpp:157) +atom_modify sort 0 1.0 + +# Pair interactions require lists of neighbours to be calculated +neighbor 2.0 bin +neigh_modify every 1 delay 0 check yes + +read_data data.duplex1 +Reading data file ... + orthogonal box = (-20.000000 -20.000000 -20.000000) to (20.000000 20.000000 20.000000) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 10 atoms + reading velocities ... + 10 velocities + scanning bonds ... + 1 = max bonds/atom + 10 ellipsoids + reading bonds ... + 8 bonds +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 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 = 0.000 seconds + read_data CPU = 0.003 seconds + +set atom * mass 3.1575 +Setting atom values ... + 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 +special_bonds lj 0 1 1 +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 1 1 + special bond factors coul: 0 0 0 + 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 = 0.000 seconds + +# 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 0.75 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 0.75 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/asphere +#fix 2 all langevin ${T} ${T} 2.5 457145 angmom 10 + +timestep 1e-5 + +#comm_style tiled +fix 3 all balance 1000 1.03 shift xyz 10 1.03 +comm_modify cutoff 3.8 + +compute quat all property/atom quatw quati quatj quatk + +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}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump out all custom 1000 out.${number}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump out all custom 1000 out.1.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump_modify out sort id +dump_modify out format line "%d %d %d %22.15le %22.15le %22.15le %d %d %d %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le" + +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 = 2.9560004 + ghost atom cutoff = 3.8 + binsize = 1.4780002, bins = 28 28 28 + 4 neighbor lists, perpetual/occasional/extra = 4 0 0 + (1) pair oxdna/excv, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard + (2) pair oxdna/hbond, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (3) pair oxdna/xstk, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (4) pair oxdna/coaxstk, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +0 ekin = 1.10853632272819 | erot = 2.81573649976629 | epot = -13.0576219534369 | etot = -9.13334913094246 +Per MPI rank memory allocation (min/avg/max) = 8.949 | 8.949 | 8.949 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 0 0.082113802 -1.3488546 0.043092397 -1.1949086 -4.6816211e-05 64000 +1000 ekin = 1.08024346604046 | erot = 2.90873406534668 | epot = -13.1223266626202 | etot = -9.13334913123308 +2000 ekin = 1.05028450914437 | erot = 2.98006324808558 | epot = -13.1636968886591 | etot = -9.13334913142915 +3000 ekin = 1.01964458529397 | erot = 3.02592193798632 | epot = -13.1789156547658 | etot = -9.13334913148547 +4000 ekin = 0.989515033089539 | erot = 3.04428486059471 | epot = -13.1671490250724 | etot = -9.13334913138813 +5000 ekin = 0.961283929687833 | erot = 3.03510855539557 | epot = -13.1297416162282 | etot = -9.13334913114481 +6000 ekin = 0.936412193404256 | erot = 3.00022299571975 | epot = -13.0699843199583 | etot = -9.13334913083425 +7000 ekin = 0.916233699107968 | erot = 2.9427713444016 | epot = -12.9923541739966 | etot = -9.13334913048708 +8000 ekin = 0.901760662506268 | erot = 2.86671228744165 | epot = -12.9018220800865 | etot = -9.13334913013859 +9000 ekin = 0.893571390067879 | erot = 2.77649686780605 | epot = -12.8034173876806 | etot = -9.13334912980667 +10000 ekin = 0.891805685056847 | erot = 2.67686855006734 | epot = -12.7020233645916 | etot = -9.13334912946739 +11000 ekin = 0.896243557993589 | erot = 2.57266042063119 | epot = -12.6022531078194 | etot = -9.13334912919467 +12000 ekin = 0.906416039154817 | erot = 2.46827537271556 | epot = -12.5080405408347 | etot = -9.13334912896436 +13000 ekin = 0.921704091778492 | erot = 2.36760645470833 | epot = -12.4226596752787 | etot = -9.1333491287919 +14000 ekin = 0.941405275130078 | erot = 2.27374941641176 | epot = -12.3485038202328 | etot = -9.13334912869101 +15000 ekin = 0.964770892951776 | erot = 2.18876720165113 | epot = -12.2868872232635 | etot = -9.13334912866063 +16000 ekin = 0.991029016801088 | erot = 2.11380018376645 | epot = -12.2381783292305 | etot = -9.13334912866292 +17000 ekin = 1.01940907375712 | erot = 2.04893605182118 | epot = -12.2016942543555 | etot = -9.13334912877719 +18000 ekin = 1.04917923728265 | erot = 1.993350175781 | epot = -12.1758785419805 | etot = -9.13334912891683 +19000 ekin = 1.07969247848165 | erot = 1.94569933362969 | epot = -12.1587409411761 | etot = -9.13334912906478 +20000 ekin = 1.11043268152286 | erot = 1.90411175657082 | epot = -12.1478935672813 | etot = -9.13334912918758 +21000 ekin = 1.14104909735583 | erot = 1.86695882979249 | epot = -12.1413570564147 | etot = -9.13334912926637 +22000 ekin = 1.17136821848099 | erot = 1.83313674901903 | epot = -12.1378540967921 | etot = -9.13334912929204 +23000 ekin = 1.20137634097693 | erot = 1.80222523558983 | epot = -12.1369507058332 | etot = -9.13334912926643 +24000 ekin = 1.231172496229 | erot = 1.77451266102193 | epot = -12.1390342864516 | etot = -9.13334912920062 +25000 ekin = 1.26089526640645 | erot = 1.75088411697597 | epot = -12.1451285124969 | etot = -9.13334912911452 +26000 ekin = 1.29063712254632 | erot = 1.73259428379508 | epot = -12.1565805353676 | etot = -9.1333491290262 +27000 ekin = 1.32035987087029 | erot = 1.72114061671176 | epot = -12.1748496165411 | etot = -9.133349128959 +28000 ekin = 1.34980460658797 | erot = 1.71795709927856 | epot = -12.2011108348018 | etot = -9.1333491289353 +29000 ekin = 1.37841624051162 | erot = 1.7241401378574 | epot = -12.2359055073442 | etot = -9.13334912897517 +30000 ekin = 1.40529015727354 | erot = 1.74019656639668 | epot = -12.2788358527639 | etot = -9.13334912909368 +31000 ekin = 1.42915801743398 | erot = 1.76583252336949 | epot = -12.3283396701001 | etot = -9.13334912929662 +32000 ekin = 1.44843712560543 | erot = 1.7998218174534 | epot = -12.381608072634 | etot = -9.13334912957516 +33000 ekin = 1.46136904668682 | erot = 1.84000474140072 | epot = -12.4347229179884 | etot = -9.13334912990089 +34000 ekin = 1.46625940785516 | erot = 1.88346459856615 | epot = -12.4830731366474 | etot = -9.13334913022613 +35000 ekin = 1.46179739484308 | erot = 1.92688889524936 | epot = -12.5220354205852 | etot = -9.13334913049271 +36000 ekin = 1.44738855724077 | erot = 1.96705754746493 | epot = -12.5477952353503 | etot = -9.13334913064463 +37000 ekin = 1.4234005446855 | erot = 2.00129614949924 | epot = -12.5580458249024 | etot = -9.13334913071767 +38000 ekin = 1.39122781542981 | erot = 2.02761655303763 | epot = -12.5521934990546 | etot = -9.13334913058721 +39000 ekin = 1.35313842096817 | erot = 2.04547852103601 | epot = -12.5319660723436 | etot = -9.13334913033938 +40000 ekin = 1.31193587699363 | erot = 2.05554364627558 | epot = -12.5008286533155 | etot = -9.13334913004627 +41000 ekin = 1.27054093924544 | erot = 2.05894429581371 | epot = -12.4628343648332 | etot = -9.13334912977403 +42000 ekin = 1.23161000992328 | erot = 2.05694893255707 | epot = -12.4219080720069 | etot = -9.1333491295265 +43000 ekin = 1.19723969759494 | erot = 2.05085758075658 | epot = -12.3814464076995 | etot = -9.13334912934802 +44000 ekin = 1.16880185863999 | erot = 2.04172238360627 | epot = -12.3438733714904 | etot = -9.13334912924412 +45000 ekin = 1.1469078717572 | erot = 2.03029950061773 | epot = -12.3105565015799 | etot = -9.13334912920493 +46000 ekin = 1.13147919636052 | erot = 2.01712256175374 | epot = -12.2819508873243 | etot = -9.13334912921 +47000 ekin = 1.12189300492722 | erot = 2.00264798837256 | epot = -12.2578901225351 | etot = -9.13334912923528 +48000 ekin = 1.11716788112728 | erot = 1.98739120721192 | epot = -12.2379082176346 | etot = -9.13334912929539 +49000 ekin = 1.1161579479525 | erot = 1.97187368108372 | epot = -12.2213807583349 | etot = -9.13334912929866 +50000 ekin = 1.11772326336401 | erot = 1.95708534394624 | epot = -12.2081577365825 | etot = -9.13334912927229 +51000 ekin = 1.12084924497878 | erot = 1.94437394210215 | epot = -12.1985723162997 | etot = -9.13334912921873 +52000 ekin = 1.12470549785255 | erot = 1.93529800314867 | epot = -12.1933526301509 | etot = -9.13334912914966 +53000 ekin = 1.12864556674979 | erot = 1.93145365271657 | epot = -12.1934483485496 | etot = -9.13334912908328 +54000 ekin = 1.1321611352309 | erot = 1.93430274875498 | epot = -12.199813013012 | etot = -9.13334912902616 +55000 ekin = 1.13481106600236 | erot = 1.94490436967234 | epot = -12.2130645647021 | etot = -9.13334912902736 +56000 ekin = 1.13614343535817 | erot = 1.96361884590778 | epot = -12.233111410353 | etot = -9.13334912908703 +57000 ekin = 1.13563178311283 | erot = 1.99002978527236 | epot = -12.2590106975984 | etot = -9.13334912921322 +58000 ekin = 1.13263976908247 | erot = 2.02286978616487 | epot = -12.2888586846524 | etot = -9.1333491294051 +59000 ekin = 1.12642426113435 | erot = 2.06004413441698 | epot = -12.3198175252027 | etot = -9.13334912965138 +60000 ekin = 1.11618536041537 | erot = 2.09876774945535 | epot = -12.3483022398003 | etot = -9.13334912992962 +61000 ekin = 1.10116810417871 | erot = 2.13581434618259 | epot = -12.3703315805682 | etot = -9.1333491302069 +62000 ekin = 1.08081637521808 | erot = 2.16786879318293 | epot = -12.3820342988431 | etot = -9.13334913044213 +63000 ekin = 1.05497014428156 | erot = 2.19194503254429 | epot = -12.3802643074575 | etot = -9.13334913063163 +64000 ekin = 1.02408601603164 | erot = 2.20562384873125 | epot = -12.3630589954179 | etot = -9.13334913065498 +65000 ekin = 0.98943441580777 | erot = 2.20769180278656 | epot = -12.330475349125 | etot = -9.13334913053072 +66000 ekin = 0.953195593563924 | erot = 2.19842250482629 | epot = -12.2849672286538 | etot = -9.13334913026361 +67000 ekin = 0.918366365968288 | erot = 2.17942400884185 | epot = -12.2311395047048 | etot = -9.13334912989465 +68000 ekin = 0.888467814666294 | erot = 2.15321364358206 | epot = -12.1750305877201 | etot = -9.13334912947173 +69000 ekin = 0.867150037001647 | erot = 2.1228863370438 | epot = -12.1233855031208 | etot = -9.13334912907536 +70000 ekin = 0.857579951604761 | erot = 2.09151913845159 | epot = -12.0824482188431 | etot = -9.13334912878671 +71000 ekin = 0.861815425267466 | erot = 2.06157004239568 | epot = -12.0567345963619 | etot = -9.13334912869875 +72000 ekin = 0.88019181568545 | erot = 2.03435275439371 | epot = -12.0478936988732 | etot = -9.13334912879399 +73000 ekin = 0.911201453876652 | erot = 2.00982694750408 | epot = -12.0543775304379 | etot = -9.13334912905718 +74000 ekin = 0.951849895585105 | erot = 1.98685418272633 | epot = -12.0720532077345 | etot = -9.1333491294231 +75000 ekin = 0.998151008641228 | erot = 1.96362530027612 | epot = -12.0951254387264 | etot = -9.13334912980904 +76000 ekin = 1.04581734271593 | erot = 1.93821700241365 | epot = -12.117383475267 | etot = -9.13334913013739 +77000 ekin = 1.09091996835707 | erot = 1.90910715282296 | epot = -12.1333762515352 | etot = -9.13334913035515 +78000 ekin = 1.13037631927924 | erot = 1.87551578135396 | epot = -12.139241231075 | etot = -9.13334913044181 +79000 ekin = 1.16219588597792 | erot = 1.83750580183272 | epot = -12.1330508182183 | etot = -9.13334913040767 +80000 ekin = 1.1854897263224 | erot = 1.79585942670001 | epot = -12.1146982833062 | etot = -9.13334913028383 +81000 ekin = 1.20030605718963 | erot = 1.75181365939761 | epot = -12.0854688466956 | etot = -9.13334913010839 +82000 ekin = 1.20737786492204 | erot = 1.70676694760234 | epot = -12.047493942439 | etot = -9.13334912991461 +83000 ekin = 1.2078605140208 | erot = 1.66205278152646 | epot = -12.0032624252717 | etot = -9.13334912972448 +84000 ekin = 1.20310991572484 | erot = 1.61882913247335 | epot = -11.9552881777461 | etot = -9.13334912954791 +85000 ekin = 1.19452073297172 | erot = 1.57808043002433 | epot = -11.9059502923819 | etot = -9.13334912938589 +86000 ekin = 1.18342100682564 | erot = 1.5406926889625 | epot = -11.8574628250235 | etot = -9.13334912923537 +87000 ekin = 1.1710085895735 | erot = 1.50755090689531 | epot = -11.8119086255617 | etot = -9.13334912909291 +88000 ekin = 1.15831377551687 | erot = 1.47961680456731 | epot = -11.7712797090417 | etot = -9.13334912895749 +89000 ekin = 1.14617682817404 | erot = 1.45796378128901 | epot = -11.7374897382937 | etot = -9.13334912883065 +90000 ekin = 1.13523447969425 | erot = 1.44376438030032 | epot = -11.7123479887108 | etot = -9.13334912871622 +91000 ekin = 1.12591345720554 | erot = 1.43823772500951 | epot = -11.6975003108346 | etot = -9.13334912861951 +92000 ekin = 1.1184309948929 | erot = 1.44256930748519 | epot = -11.6943494309244 | etot = -9.13334912854634 +93000 ekin = 1.1128032963482 | erot = 1.45781524814484 | epot = -11.7039676729951 | etot = -9.13334912850205 +94000 ekin = 1.10886209127345 | erot = 1.48480045701872 | epot = -11.7270116767841 | etot = -9.13334912849191 +95000 ekin = 1.10627886010346 | erot = 1.52396220647538 | epot = -11.7635901951104 | etot = -9.13334912853156 +96000 ekin = 1.10459509814429 | erot = 1.57519859223418 | epot = -11.8131428189842 | etot = -9.13334912860576 +97000 ekin = 1.10325943769911 | erot = 1.63800664193794 | epot = -11.8746152083615 | etot = -9.13334912872444 +98000 ekin = 1.10166959581651 | erot = 1.71130689804963 | epot = -11.9463256227536 | etot = -9.13334912888747 +99000 ekin = 1.09921849385167 | erot = 1.79339905630353 | epot = -12.0259666792468 | etot = -9.13334912909161 +100000 ekin = 1.0953459688011 | erot = 1.88196872528563 | epot = -12.1106638234158 | etot = -9.1333491293291 +101000 ekin = 1.08959720755121 | erot = 1.97415616931445 | epot = -12.1971025064517 | etot = -9.13334912958605 +102000 ekin = 1.08168751154818 | erot = 2.0667028218517 | epot = -12.2817394632422 | etot = -9.13334912984234 +103000 ekin = 1.07156932342316 | erot = 2.15618192508056 | epot = -12.3611003785769 | etot = -9.13334913007318 +104000 ekin = 1.05949237996073 | erot = 2.23930158373562 | epot = -12.4321430939482 | etot = -9.13334913025183 +105000 ekin = 1.04604342224878 | erot = 2.31323902285843 | epot = -12.4926315754928 | etot = -9.13334913038555 +106000 ekin = 1.0322431631856 | erot = 2.37579242095981 | epot = -12.541384714564 | etot = -9.13334913041858 +107000 ekin = 1.01951120148932 | erot = 2.42585603740565 | epot = -12.57871636928 | etot = -9.133349130385 +108000 ekin = 1.00875017477207 | erot = 2.46348952984492 | epot = -12.6055888348732 | etot = -9.13334913025623 +109000 ekin = 1.00109573552394 | erot = 2.48980806114969 | epot = -12.6242529267276 | etot = -9.13334913005395 +110000 ekin = 0.997931591358091 | erot = 2.50673918610801 | epot = -12.6380199072772 | etot = -9.13334912981112 +111000 ekin = 1.00076792351317 | erot = 2.51665915373046 | epot = -12.6507762068073 | etot = -9.13334912956366 +112000 ekin = 1.01109610479922 | erot = 2.5220070159966 | epot = -12.6664522501388 | etot = -9.13334912934299 +113000 ekin = 1.03019016817879 | erot = 2.52496101252896 | epot = -12.688500309986 | etot = -9.13334912927824 +114000 ekin = 1.05821017520623 | erot = 2.52722573627529 | epot = -12.7187850407015 | etot = -9.13334912921997 +115000 ekin = 1.0947253040014 | erot = 2.53003930448843 | epot = -12.7581137377192 | etot = -9.13334912922939 +116000 ekin = 1.13884650903332 | erot = 2.53414832430464 | epot = -12.8063439626439 | etot = -9.1333491293059 +117000 ekin = 1.18909444999485 | erot = 2.5398083927715 | epot = -12.862251972215 | etot = -9.13334912944861 +118000 ekin = 1.24341490970477 | erot = 2.54678348242654 | epot = -12.9235475217869 | etot = -9.13334912965561 +119000 ekin = 1.29923662064195 | erot = 2.55432909401028 | epot = -12.9869148445731 | etot = -9.13334912992089 +120000 ekin = 1.35358959215651 | erot = 2.56118615921813 | epot = -13.0481248816038 | etot = -9.13334913022921 +121000 ekin = 1.40329803815456 | erot = 2.56563135861672 | epot = -13.1022785273256 | etot = -9.13334913055428 +122000 ekin = 1.44524692196618 | erot = 2.56562448409235 | epot = -13.1442205369174 | etot = -9.13334913085884 +123000 ekin = 1.47669540804833 | erot = 2.55906317998209 | epot = -13.169107719131 | etot = -9.1333491311006 +124000 ekin = 1.49558302658162 | erot = 2.54411105943722 | epot = -13.1730432172611 | etot = -9.13334913124229 +125000 ekin = 1.50076122489739 | erot = 2.51952798471306 | epot = -13.1536383408712 | etot = -9.13334913126069 +126000 ekin = 1.49214728684713 | erot = 2.48515933103515 | epot = -13.1106557490372 | etot = -9.13334913115489 +127000 ekin = 1.47053410713955 | erot = 2.44174480075122 | epot = -13.0456280388473 | etot = -9.13334913095656 +128000 ekin = 1.43743445323503 | erot = 2.39059049317544 | epot = -12.9613740770757 | etot = -9.1333491306652 +129000 ekin = 1.39501109707052 | erot = 2.33380120125816 | epot = -12.8621614286433 | etot = -9.13334913031463 +130000 ekin = 1.34584042016751 | erot = 2.27401545397174 | epot = -12.7532050040791 | etot = -9.13334912993981 +131000 ekin = 1.2926893078659 | erot = 2.21410134111222 | epot = -12.6401397785506 | etot = -9.13334912957246 +132000 ekin = 1.23832315616825 | erot = 2.15686384200884 | epot = -12.5285361274152 | etot = -9.13334912923814 +133000 ekin = 1.18535267681203 | erot = 2.10479906741759 | epot = -12.4235008731851 | etot = -9.13334912895549 +134000 ekin = 1.13612155562822 | erot = 2.05991346428629 | epot = -12.3293841486504 | etot = -9.13334912873585 +135000 ekin = 1.09263262326065 | erot = 2.02360952444368 | epot = -12.2495912762904 | etot = -9.13334912858607 +136000 ekin = 1.05650575788363 | erot = 1.99662030668686 | epot = -12.186475193078 | etot = -9.13334912850755 +137000 ekin = 1.02895878679475 | erot = 1.9789921283489 | epot = -12.1413000436433 | etot = -9.13334912849969 +138000 ekin = 1.01080388995867 | erot = 1.97013512172238 | epot = -12.1142881402333 | etot = -9.13334912855223 +139000 ekin = 1.00245459395367 | erot = 1.96888144460881 | epot = -12.1046851672403 | etot = -9.13334912867788 +140000 ekin = 1.0039378074064 | erot = 1.97333010973459 | epot = -12.1106170460028 | etot = -9.13334912886182 +141000 ekin = 1.01490973367055 | erot = 1.98104530944802 | epot = -12.1293041722137 | etot = -9.13334912909515 +142000 ekin = 1.03468044934439 | erot = 1.98917872502442 | epot = -12.1572083037337 | etot = -9.13334912936491 +143000 ekin = 1.06225104646196 | erot = 1.99463134790795 | epot = -12.1902315240232 | etot = -9.13334912965333 +144000 ekin = 1.09636709127271 | erot = 1.99441220318412 | epot = -12.2241284243805 | etot = -9.13334912992366 +145000 ekin = 1.13559045362142 | erot = 1.98572590466024 | epot = -12.2546654884644 | etot = -9.13334913018269 +146000 ekin = 1.17838854122111 | erot = 1.96612892354277 | epot = -12.2778665951536 | etot = -9.13334913038972 +147000 ekin = 1.22300699749199 | erot = 1.93405129395 | epot = -12.290407421963 | etot = -9.13334913052099 +148000 ekin = 1.26785677863037 | erot = 1.88891621350868 | epot = -12.2901221226998 | etot = -9.13334913056074 +149000 ekin = 1.31170551487317 | erot = 1.83123494690896 | epot = -12.2762895922885 | etot = -9.13334913050637 +150000 ekin = 1.35361858091215 | erot = 1.76263607509638 | epot = -12.2496037863728 | etot = -9.13334913036431 +151000 ekin = 1.39299848911443 | erot = 1.68572491420634 | epot = -12.2120725334744 | etot = -9.13334913015361 +152000 ekin = 1.42958376961924 | erot = 1.6038154911236 | epot = -12.1667483906421 | etot = -9.13334912989928 +153000 ekin = 1.46340801747604 | erot = 1.52060159601932 | epot = -12.1173587431247 | etot = -9.1333491296293 +154000 ekin = 1.4947265022457 | erot = 1.43981503875287 | epot = -12.0678906703689 | etot = -9.13334912937036 +155000 ekin = 1.52392161825086 | erot = 1.36491657683224 | epot = -12.0221873242285 | etot = -9.13334912914535 +156000 ekin = 1.55140022159559 | erot = 1.29884972381829 | epot = -11.9835990743856 | etot = -9.13334912897169 +157000 ekin = 1.57749707056588 | erot = 1.24387068637228 | epot = -11.9547168857973 | etot = -9.13334912885916 +158000 ekin = 1.60239506185781 | erot = 1.20145363967816 | epot = -11.9371978303524 | etot = -9.13334912881648 +159000 ekin = 1.62604462003781 | erot = 1.17226436760497 | epot = -11.9316581164848 | etot = -9.13334912884202 +160000 ekin = 1.64813303486538 | erot = 1.15619534708312 | epot = -11.9376775108798 | etot = -9.13334912893126 +161000 ekin = 1.66807327612968 | erot = 1.15245312716186 | epot = -11.9538755323659 | etot = -9.13334912907436 +162000 ekin = 1.68501875283042 | erot = 1.15969471512798 | epot = -11.9780625972157 | etot = -9.13334912925727 +163000 ekin = 1.69790620824657 | erot = 1.17620989126095 | epot = -12.0074652289689 | etot = -9.13334912946134 +164000 ekin = 1.70552711798374 | erot = 1.20014309389817 | epot = -12.0390193415462 | etot = -9.13334912966433 +165000 ekin = 1.70662691809323 | erot = 1.22974121417707 | epot = -12.0697172621122 | etot = -9.13334912984189 +166000 ekin = 1.7000290802682 | erot = 1.26360423252395 | epot = -12.0969824427627 | etot = -9.13334912997052 +167000 ekin = 1.68477683955852 | erot = 1.30090518403747 | epot = -12.1190311536261 | etot = -9.13334913003012 +168000 ekin = 1.66027923283154 | erot = 1.34154370359055 | epot = -12.1351720664303 | etot = -9.1333491300082 +169000 ekin = 1.62644124957696 | erot = 1.38619810991375 | epot = -12.1459884893935 | etot = -9.13334912990279 +170000 ekin = 1.58375251890744 | erot = 1.43625221626168 | epot = -12.1533538648942 | etot = -9.1333491297251 +171000 ekin = 1.53331003043897 | erot = 1.49359459893384 | epot = -12.1602537588716 | etot = -9.13334912949884 +172000 ekin = 1.47676106161375 | erot = 1.56031583407018 | epot = -12.1704260249395 | etot = -9.13334912925553 +173000 ekin = 1.41695754705502 | erot = 1.63848249765388 | epot = -12.188789173044 | etot = -9.13334912833507 +174000 ekin = 1.3593768430446 | erot = 1.72968793645215 | epot = -12.2224139078247 | etot = -9.13334912832798 +175000 ekin = 1.30537540818791 | erot = 1.83369980102237 | epot = -12.2724243375748 | etot = -9.13334912836452 +176000 ekin = 1.25571357800286 | erot = 1.94952726339924 | epot = -12.3385899698484 | etot = -9.1333491284463 +177000 ekin = 1.21104692225297 | erot = 2.07558802224364 | epot = -12.4199840730635 | etot = -9.13334912856687 +178000 ekin = 1.17189512057024 | erot = 2.20976079574621 | epot = -12.5150050450635 | etot = -9.13334912874708 +179000 ekin = 1.13864315857362 | erot = 2.34949890132868 | epot = -12.621491188811 | etot = -9.13334912890871 +180000 ekin = 1.11156621835588 | erot = 2.49234008539985 | epot = -12.7372554328242 | etot = -9.13334912906844 +181000 ekin = 1.09087167613582 | erot = 2.6356735753612 | epot = -12.8598943807494 | etot = -9.13334912925239 +182000 ekin = 1.07675226579839 | erot = 2.77693577183312 | epot = -12.9870371670189 | etot = -9.13334912938736 +183000 ekin = 1.06942294234152 | erot = 2.91405263083421 | epot = -13.1168247026758 | etot = -9.13334912950012 +184000 ekin = 1.0691348870584 | erot = 3.04520163111638 | epot = -13.2476856477697 | etot = -9.13334912959496 +185000 ekin = 1.07614345922793 | erot = 3.16875772929902 | epot = -13.3782503182121 | etot = -9.13334912968517 +186000 ekin = 1.09060563376754 | erot = 3.28317984154833 | epot = -13.5071346051098 | etot = -9.13334912979394 +187000 ekin = 1.11239929858154 | erot = 3.38683780589066 | epot = -13.632586234424 | etot = -9.13334912995184 +188000 ekin = 1.14088837562648 | erot = 3.47780595660491 | epot = -13.7520434624193 | etot = -9.1333491301879 +189000 ekin = 1.17469755695855 | erot = 3.55369218298227 | epot = -13.8617388704565 | etot = -9.13334913051572 +190000 ekin = 1.21158961983346 | erot = 3.61161008256054 | epot = -13.9565488333127 | etot = -9.13334913091872 +191000 ekin = 1.24837558083735 | erot = 3.6478034512754 | epot = -14.0295281634881 | etot = -9.13334913137538 +192000 ekin = 1.2810231168297 | erot = 3.65810395428983 | epot = -14.0724762027871 | etot = -9.13334913166757 +193000 ekin = 1.30598320816993 | erot = 3.64139295006491 | epot = -14.0807252900249 | etot = -9.13334913179008 +194000 ekin = 1.32049648836639 | erot = 3.59844552363037 | epot = -14.0522911436922 | etot = -9.13334913169541 +195000 ekin = 1.32298604774295 | erot = 3.53212928134953 | epot = -13.9884644604292 | etot = -9.13334913133677 +196000 ekin = 1.31323645162593 | erot = 3.44751612705315 | epot = -13.8941017095234 | etot = -9.13334913084434 +197000 ekin = 1.2922893469817 | erot = 3.35072340322508 | epot = -13.776361880499 | etot = -9.13334913029222 +198000 ekin = 1.26212633786657 | erot = 3.24789114382005 | epot = -13.6433666114232 | etot = -9.13334912973654 +199000 ekin = 1.22527047461741 | erot = 3.14483705467218 | epot = -13.5034566585632 | etot = -9.13334912927362 +200000 ekin = 1.1844179920726 | erot = 3.04594245963003 | epot = -13.3637095806218 | etot = -9.13334912891917 +201000 ekin = 1.14216630511967 | erot = 2.95390025492359 | epot = -13.2294156887272 | etot = -9.13334912868389 +202000 ekin = 1.10084220211764 | erot = 2.86987712396347 | epot = -13.1040684546434 | etot = -9.13334912856225 +203000 ekin = 1.06240856569029 | erot = 2.7936606722683 | epot = -12.9894183664997 | etot = -9.13334912854108 +204000 ekin = 1.02841768821234 | erot = 2.72389144275509 | epot = -12.8856582595718 | etot = -9.13334912860439 +205000 ekin = 0.999988405220884 | erot = 2.65832732458315 | epot = -12.7916648585388 | etot = -9.13334912873479 +206000 ekin = 0.977799621225236 | erot = 2.59412391514193 | epot = -12.7052726652797 | etot = -9.13334912891252 +207000 ekin = 0.962105653965488 | erot = 2.52813792126126 | epot = -12.6235927043397 | etot = -9.13334912911293 +208000 ekin = 0.952783648018927 | erot = 2.45726642892325 | epot = -12.5433992062486 | etot = -9.13334912930642 +209000 ekin = 0.949416945748607 | erot = 2.37882137049742 | epot = -12.4615874457066 | etot = -9.1333491294606 +210000 ekin = 0.95140226321529 | erot = 2.29090939419253 | epot = -12.3756607869544 | etot = -9.13334912954655 +211000 ekin = 0.958051952077684 | erot = 2.19275562021927 | epot = -12.2841567018439 | etot = -9.13334912954696 +212000 ekin = 0.968659667700569 | erot = 2.08489619855882 | epot = -12.18690499572 | etot = -9.1333491294606 +213000 ekin = 0.982515908120069 | erot = 1.96918422281071 | epot = -12.0850492602328 | etot = -9.133349129302 +214000 ekin = 0.998888701919883 | erot = 1.84860041862004 | epot = -11.9808382496359 | etot = -9.13334912909602 +215000 ekin = 1.01700134912583 | erot = 1.72690897492257 | epot = -11.8772594529197 | etot = -9.13334912887129 +216000 ekin = 1.03603050122469 | erot = 1.60822693577908 | epot = -11.777606565659 | etot = -9.13334912865519 +217000 ekin = 1.05512477228488 | erot = 1.49657917533874 | epot = -11.6850530760954 | etot = -9.1333491284718 +218000 ekin = 1.07342860744204 | erot = 1.3955009267025 | epot = -11.602278662484 | etot = -9.13334912833946 +219000 ekin = 1.09009860355596 | erot = 1.30773521951615 | epot = -11.5311829513412 | etot = -9.1333491282691 +220000 ekin = 1.10431207607371 | erot = 1.23505496062935 | epot = -11.472716164966 | etot = -9.13334912826293 +221000 ekin = 1.11527717993067 | erot = 1.17821867809287 | epot = -11.426844986338 | etot = -9.13334912831448 +222000 ekin = 1.12225437592992 | erot = 1.1370482394417 | epot = -11.3926517437816 | etot = -9.13334912841001 +223000 ekin = 1.12459297621428 | erot = 1.11060060825122 | epot = -11.3685427129972 | etot = -9.13334912853172 +224000 ekin = 1.12177911879631 | erot = 1.09739625543932 | epot = -11.3525245028961 | etot = -9.13334912866044 +225000 ekin = 1.11348637905767 | erot = 1.09566402531935 | epot = -11.3424995331558 | etot = -9.13334912877875 +226000 ekin = 1.09961800000716 | erot = 1.10360909760944 | epot = -11.336576226485 | etot = -9.13334912886841 +227000 ekin = 1.08033165066228 | erot = 1.11952730043406 | epot = -11.3332080800317 | etot = -9.13334912893538 +228000 ekin = 1.0560460287279 | erot = 1.1418786542186 | epot = -11.3312738119169 | etot = -9.13334912897037 +229000 ekin = 1.02742418663516 | erot = 1.16938489301675 | epot = -11.3301582086283 | etot = -9.1333491289764 +230000 ekin = 0.995339184991672 | erot = 1.20102048198615 | epot = -11.3297087959367 | etot = -9.13334912895884 +231000 ekin = 0.960829492708774 | erot = 1.23597735762306 | epot = -11.3301559792542 | etot = -9.13334912892236 +232000 ekin = 0.925050432735309 | erot = 1.27360958612391 | epot = -11.3320091477352 | etot = -9.133349128876 +233000 ekin = 0.889225435959791 | erot = 1.3133791021064 | epot = -11.3359536668891 | etot = -9.13334912882295 +234000 ekin = 0.854600006628736 | erot = 1.35483402381932 | epot = -11.3427831592147 | etot = -9.1333491287666 +235000 ekin = 0.822390924845177 | erot = 1.3975743001585 | epot = -11.3533143537192 | etot = -9.13334912871557 +236000 ekin = 0.79373284871178 | erot = 1.44121433399083 | epot = -11.3682963113762 | etot = -9.13334912867361 +237000 ekin = 0.769632191219341 | erot = 1.48535644446082 | epot = -11.3883377643263 | etot = -9.13334912864614 +238000 ekin = 0.750918993365902 | erot = 1.52956143549227 | epot = -11.4138295574956 | etot = -9.1333491286374 +239000 ekin = 0.738206267497023 | erot = 1.57333361162164 | epot = -11.4448890077676 | etot = -9.13334912864891 +240000 ekin = 0.731862193743802 | erot = 1.61613149974237 | epot = -11.4813428221653 | etot = -9.13334912867911 +241000 ekin = 0.731999328001815 | erot = 1.65741090456868 | epot = -11.5227593612932 | etot = -9.1333491287227 +242000 ekin = 0.738482620157072 | erot = 1.69669130986314 | epot = -11.5685230587939 | etot = -9.13334912877369 +243000 ekin = 0.75095504232512 | erot = 1.73364929482327 | epot = -11.617953465968 | etot = -9.1333491288196 +244000 ekin = 0.768877080466331 | erot = 1.76822360275621 | epot = -11.6704498120767 | etot = -9.13334912885412 +245000 ekin = 0.791573929294351 | erot = 1.80068045121317 | epot = -11.7256035093789 | etot = -9.13334912887142 +246000 ekin = 0.818282914271264 | erot = 1.83164107445174 | epot = -11.7832731175936 | etot = -9.13334912887061 +247000 ekin = 0.848193621601397 | erot = 1.86205096555236 | epot = -11.8435937160096 | etot = -9.13334912885583 +248000 ekin = 0.880474358635198 | erot = 1.89308546777783 | epot = -11.9069089552495 | etot = -9.13334912883646 +249000 ekin = 0.914280881218976 | erot = 1.92599713223874 | epot = -11.9736271422836 | etot = -9.13334912882589 +250000 ekin = 0.948746730716201 | erot = 1.96192054843714 | epot = -12.0440164079935 | etot = -9.13334912884016 +251000 ekin = 0.982959063854084 | erot = 2.00165977259887 | epot = -12.1179679653479 | etot = -9.13334912889495 +252000 ekin = 1.01592948249831 | erot = 2.0454925239635 | epot = -12.1947711354629 | etot = -9.13334912900106 +253000 ekin = 1.04657777483961 | erot = 2.09303441305945 | epot = -12.2729613170589 | etot = -9.13334912915988 +254000 ekin = 1.07373541755056 | erot = 2.14319803018433 | epot = -12.350282577098 | etot = -9.13334912936307 +255000 ekin = 1.0962016316301 | erot = 2.19430966720531 | epot = -12.4238604284171 | etot = -9.13334912958168 +256000 ekin = 1.11287206428135 | erot = 2.24438579427423 | epot = -12.4906069883384 | etot = -9.13334912978286 +257000 ekin = 1.12287782510614 | erot = 2.29146665865398 | epot = -12.5476936136917 | etot = -9.13334912993153 +258000 ekin = 1.12572293500256 | erot = 2.33396623628263 | epot = -12.5930383012893 | etot = -9.13334913000415 +259000 ekin = 1.12139026023636 | erot = 2.37095948468546 | epot = -12.6256988749107 | etot = -9.1333491299889 +260000 ekin = 1.11036122819321 | erot = 2.40229658115387 | epot = -12.6460069392473 | etot = -9.13334912990019 +261000 ekin = 1.09354805445073 | erot = 2.42847877902924 | epot = -12.6553759632423 | etot = -9.13334912976234 +262000 ekin = 1.07216031825785 | erot = 2.45046938603033 | epot = -12.6559788338922 | etot = -9.13334912960407 +263000 ekin = 1.04754368718294 | erot = 2.46943297797202 | epot = -12.6503257946118 | etot = -9.13334912945686 +264000 ekin = 1.02102495133829 | erot = 2.48647844637155 | epot = -12.6408525270502 | etot = -9.13334912934033 +265000 ekin = 0.993788783443617 | erot = 2.50247063136407 | epot = -12.6296085440767 | etot = -9.13334912926897 +266000 ekin = 0.966800247929904 | erot = 2.51790683905028 | epot = -12.6180562162301 | etot = -9.1333491292499 +267000 ekin = 0.940784249459205 | erot = 2.53283827184828 | epot = -12.6069716505894 | etot = -9.13334912928191 +268000 ekin = 0.916272152394379 | erot = 2.54684612152521 | epot = -12.5964674032729 | etot = -9.13334912935328 +269000 ekin = 0.893722172477211 | erot = 2.55907244306967 | epot = -12.5861437450344 | etot = -9.13334912948749 +270000 ekin = 0.873709285128844 | erot = 2.56799722891236 | epot = -12.5750556436016 | etot = -9.13334912956044 +271000 ekin = 0.857156433251437 | erot = 2.57226369508371 | epot = -12.5627692579078 | etot = -9.13334912957266 +272000 ekin = 0.845541083723894 | erot = 2.57096110909472 | epot = -12.5498513223268 | etot = -9.13334912950816 +273000 ekin = 0.840983736969615 | erot = 2.56364270819397 | epot = -12.5379755745176 | etot = -9.13334912935404 +274000 ekin = 0.846103061110367 | erot = 2.5505449718361 | epot = -12.5299971620896 | etot = -9.13334912914317 +275000 ekin = 0.863570741244853 | erot = 2.53260377851069 | epot = -12.5295236486814 | etot = -9.13334912892586 +276000 ekin = 0.895419299415193 | erot = 2.51114645014795 | epot = -12.5399148783707 | etot = -9.13334912880754 +277000 ekin = 0.942302359418757 | erot = 2.48734970425704 | epot = -12.5630011925124 | etot = -9.13334912883659 +278000 ekin = 1.00299069941587 | erot = 2.46199112036433 | epot = -12.59833094881 | etot = -9.13334912902983 +279000 ekin = 1.0743456158926 | erot = 2.43529774590789 | epot = -12.64299249114 | etot = -9.13334912933949 +280000 ekin = 1.15182340984036 | erot = 2.40711596365541 | epot = -12.6922885031804 | etot = -9.1333491296846 +281000 ekin = 1.23030856581827 | erot = 2.37726964751254 | epot = -12.7409273433239 | etot = -9.13334912999313 +282000 ekin = 1.30483974879784 | erot = 2.34551973870787 | epot = -12.7837086176988 | etot = -9.13334913019314 +283000 ekin = 1.37151257999461 | erot = 2.3123145281989 | epot = -12.8171762384382 | etot = -9.13334913024467 +284000 ekin = 1.42789685319406 | erot = 2.27901843146204 | epot = -12.8402644148116 | etot = -9.13334913015548 +285000 ekin = 1.47299679574489 | erot = 2.24762833985815 | epot = -12.8539742655639 | etot = -9.13334912996081 +286000 ekin = 1.50701906587725 | erot = 2.22050056283323 | epot = -12.8608687584215 | etot = -9.13334912971103 +287000 ekin = 1.53099472144792 | erot = 2.19999584806494 | epot = -12.8643396989721 | etot = -9.13334912945926 +288000 ekin = 1.54636449768904 | erot = 2.18811490987488 | epot = -12.8678285368149 | etot = -9.13334912925098 +289000 ekin = 1.55461163491235 | erot = 2.18618804174345 | epot = -12.8741488057735 | etot = -9.1333491291177 +290000 ekin = 1.55699428674705 | erot = 2.19466879450583 | epot = -12.8850122103268 | etot = -9.1333491290739 +291000 ekin = 1.55439775255683 | erot = 2.21306131817971 | epot = -12.9008081998535 | etot = -9.13334912911697 +292000 ekin = 1.54729960240299 | erot = 2.23998314421967 | epot = -12.920631875854 | etot = -9.13334912923138 +293000 ekin = 1.53582108608446 | erot = 2.27333490842355 | epot = -12.9425051239026 | etot = -9.13334912939456 +294000 ekin = 1.51982864506222 | erot = 2.31049721096849 | epot = -12.9636749856262 | etot = -9.13334912959544 +295000 ekin = 1.4990515421338 | erot = 2.34851873983922 | epot = -12.9809194117666 | etot = -9.13334912979358 +296000 ekin = 1.47319364802853 | erot = 2.38443281021056 | epot = -12.990975588222 | etot = -9.13334912998291 +297000 ekin = 1.44203124546029 | erot = 2.4153685458993 | epot = -12.9907489215098 | etot = -9.13334913015026 +298000 ekin = 1.40549976702145 | erot = 2.43867409046083 | epot = -12.9775229877652 | etot = -9.1333491302829 +299000 ekin = 1.36377241662857 | erot = 2.45204871800437 | epot = -12.9491702650002 | etot = -9.13334913036728 +300000 ekin = 1.31732711912207 | erot = 2.45368408092568 | epot = -12.9043603304389 | etot = -9.13334913039114 +301000 ekin = 1.26699022414763 | erot = 2.44240353914598 | epot = -12.84274289364 | etot = -9.13334913034639 +302000 ekin = 1.21394210637195 | erot = 2.41777278592971 | epot = -12.7650640225334 | etot = -9.13334913023172 +303000 ekin = 1.15967414429362 | erot = 2.38015189683675 | epot = -12.6731751711848 | etot = -9.13334913005445 +304000 ekin = 1.10589726251318 | erot = 2.33066939618194 | epot = -12.5699157885246 | etot = -9.13334912982947 +305000 ekin = 1.05441504199278 | erot = 2.27111808933748 | epot = -12.4588822609066 | etot = -9.13334912957634 +306000 ekin = 1.00698421397165 | erot = 2.20379218514104 | epot = -12.3441255284279 | etot = -9.13334912931524 +307000 ekin = 0.965188337627694 | erot = 2.1312976438547 | epot = -12.2298351105458 | etot = -9.13334912906342 +308000 ekin = 0.930345631944623 | erot = 2.05636814615639 | epot = -12.120062906934 | etot = -9.13334912883299 +309000 ekin = 0.903461768093111 | erot = 1.98167791132949 | epot = -12.0184888080552 | etot = -9.13334912863261 +310000 ekin = 0.885228515008148 | erot = 1.90967870211655 | epot = -11.9282563455897 | etot = -9.13334912846497 +311000 ekin = 0.876047647700613 | erot = 1.84263812610127 | epot = -11.8520349021344 | etot = -9.1333491283325 +312000 ekin = 0.876068182199134 | erot = 1.78248869456961 | epot = -11.7919060050075 | etot = -9.13334912823871 +313000 ekin = 0.885223985970026 | erot = 1.73072892882286 | epot = -11.7493020429823 | etot = -9.1333491281894 +314000 ekin = 0.90325834251522 | erot = 1.6883206698841 | epot = -11.7249281405912 | etot = -9.13334912819187 +315000 ekin = 0.929731391718518 | erot = 1.65558558099762 | epot = -11.7186661009695 | etot = -9.13334912825333 +316000 ekin = 0.964013828970734 | erot = 1.63211973509068 | epot = -11.72948269244 | etot = -9.13334912837856 +317000 ekin = 1.0052762921168 | erot = 1.61675326466496 | epot = -11.7553786853484 | etot = -9.13334912856667 +318000 ekin = 1.05248736450138 | erot = 1.60758570940588 | epot = -11.7934222027157 | etot = -9.13334912880845 +319000 ekin = 1.10443332868138 | erot = 1.60212494474532 | epot = -11.8399074025111 | etot = -9.13334912908443 +320000 ekin = 1.15976924920831 | erot = 1.59754526105424 | epot = -11.8906636396273 | etot = -9.13334912936474 +321000 ekin = 1.21710352305675 | erot = 1.59105554518188 | epot = -11.9415081978521 | etot = -9.1333491296135 +322000 ekin = 1.2751075118947 | erot = 1.58033324923108 | epot = -11.9887898909202 | etot = -9.13334912979443 +323000 ekin = 1.33263084645705 | erot = 1.56394390937361 | epot = -12.0299238857106 | etot = -9.13334912987991 +324000 ekin = 1.38879590712203 | erot = 1.54164678485257 | epot = -12.0637918218337 | etot = -9.1333491298591 +325000 ekin = 1.44304623679693 | erot = 1.51450056885279 | epot = -12.0908959353908 | etot = -9.13334912974113 +326000 ekin = 1.49513435445661 | erot = 1.4847307306606 | epot = -12.1132142146703 | etot = -9.13334912955313 +327000 ekin = 1.5450506593832 | erot = 1.4553840086035 | epot = -12.1337837973211 | etot = -9.13334912933442 +328000 ekin = 1.59290981434222 | erot = 1.42984788209345 | epot = -12.1561068255634 | etot = -9.13334912912769 +329000 ekin = 1.6388186097559 | erot = 1.41133335467792 | epot = -12.1835010934059 | etot = -9.13334912897204 +330000 ekin = 1.68274896183058 | erot = 1.40240729591338 | epot = -12.2185053866415 | etot = -9.1333491288975 +331000 ekin = 1.72443467169528 | erot = 1.40463116342013 | epot = -12.2624149640389 | etot = -9.13334912892348 +332000 ekin = 1.76330533674292 | erot = 1.41833479327437 | epot = -12.3149892590739 | etot = -9.13334912905662 +333000 ekin = 1.79846823309258 | erot = 1.44253834966203 | epot = -12.3743557120439 | etot = -9.13334912928929 +334000 ekin = 1.82874900591076 | erot = 1.47503277033831 | epot = -12.4371309058471 | etot = -9.13334912959799 +335000 ekin = 1.85279616115802 | erot = 1.5126357019748 | epot = -12.4987809930758 | etot = -9.133349129943 +336000 ekin = 1.8692763055876 | erot = 1.55160162438138 | epot = -12.5542270602382 | etot = -9.13334913026923 +337000 ekin = 1.87711735413924 | erot = 1.58820049773308 | epot = -12.5986669823874 | etot = -9.13334913051506 +338000 ekin = 1.87574840923161 | erot = 1.61938868722915 | epot = -12.6284862270849 | etot = -9.13334913062411 +339000 ekin = 1.8653486636272 | erot = 1.64338736517843 | epot = -12.6420851593666 | etot = -9.13334913056097 +340000 ekin = 1.84695798886999 | erot = 1.66009075059765 | epot = -12.6403978697903 | etot = -9.13334913032267 +341000 ekin = 1.8224396907666 | erot = 1.67114820362601 | epot = -12.6269370243337 | etot = -9.13334912994108 +342000 ekin = 1.79428655955893 | erot = 1.67969211618916 | epot = -12.6073278052237 | etot = -9.13334912947557 +343000 ekin = 1.76531632972558 | erot = 1.68978090506883 | epot = -12.5884463637907 | etot = -9.13334912899625 +344000 ekin = 1.73833039739302 | erot = 1.70570000747012 | epot = -12.577379533433 | etot = -9.1333491285699 +345000 ekin = 1.71580589060289 | erot = 1.73127559556322 | epot = -12.5804306144148 | etot = -9.13334912824874 +346000 ekin = 1.6996635309761 | erot = 1.76931234934734 | epot = -12.6023250083906 | etot = -9.13334912806714 +347000 ekin = 1.69112042623298 | erot = 1.82120184302248 | epot = -12.6456713972995 | etot = -9.13334912804407 +348000 ekin = 1.69061396982769 | erot = 1.88669704033581 | epot = -12.71066013835 | etot = -9.13334912818651 +349000 ekin = 1.6977768178821 | erot = 1.96382926866158 | epot = -12.7949552150345 | etot = -9.13334912849085 +350000 ekin = 1.71145115010259 | erot = 2.04895591402506 | epot = -12.8937561930702 | etot = -9.13334912894252 +351000 ekin = 1.72974629646179 | erot = 2.13695636910459 | epot = -13.0000517950764 | etot = -9.13334912951007 +352000 ekin = 1.75015893903938 | erot = 2.22162008456559 | epot = -13.105128153745 | etot = -9.13334913014002 +353000 ekin = 1.76978034905558 | erot = 2.2962702964592 | epot = -13.1993997762713 | etot = -9.13334913075652 +354000 ekin = 1.78560210911966 | erot = 2.35462017023351 | epot = -13.27357141062 | etot = -9.13334913126686 +355000 ekin = 1.79489785472858 | erot = 2.39176336004096 | epot = -13.3200103463511 | etot = -9.13334913158154 +356000 ekin = 1.79561393246616 | erot = 2.40509186859444 | epot = -13.3340549326997 | etot = -9.13334913163909 +357000 ekin = 1.78667091072668 | erot = 2.39487614134844 | epot = -13.3148961835033 | etot = -9.13334913142816 +358000 ekin = 1.76810167230557 | erot = 2.36429897994081 | epot = -13.2657497831712 | etot = -9.13334913092478 +359000 ekin = 1.7417056904474 | erot = 2.31907684809561 | epot = -13.1941316689282 | etot = -9.13334913038514 +360000 ekin = 1.70943632676234 | erot = 2.26611368397217 | epot = -13.1088991405414 | etot = -9.13334912980693 +361000 ekin = 1.67315005965486 | erot = 2.21234166615777 | epot = -13.0188408550991 | etot = -9.13334912928651 +362000 ekin = 1.63480994001601 | erot = 2.16376887379877 | epot = -12.9319279427067 | etot = -9.13334912889189 +363000 ekin = 1.59622606057561 | erot = 2.12469986683801 | epot = -12.8542750560709 | etot = -9.13334912865731 +364000 ekin = 1.55890205833797 | erot = 2.09734631559815 | epot = -12.7895975025219 | etot = -9.13334912858577 +365000 ekin = 1.52397421076781 | erot = 2.08181308416714 | epot = -12.7391364235917 | etot = -9.13334912865673 +366000 ekin = 1.49221260734017 | erot = 2.07639009796196 | epot = -12.7019518341355 | etot = -9.13334912883336 +367000 ekin = 1.46405952364962 | erot = 2.07805510122151 | epot = -12.6754637539438 | etot = -9.13334912907266 +368000 ekin = 1.43967726932399 | erot = 2.08307216057582 | epot = -12.6560985592337 | etot = -9.13334912933388 +369000 ekin = 1.41899010811501 | erot = 2.08756917147262 | epot = -12.639908409173 | etot = -9.13334912958535 +370000 ekin = 1.4017155735679 | erot = 2.08800173652872 | epot = -12.6230664399024 | etot = -9.13334912980582 +371000 ekin = 1.38739280854902 | erot = 2.08146226240632 | epot = -12.6022042009375 | etot = -9.1333491299822 +372000 ekin = 1.37542340308629 | erot = 2.06585193702345 | epot = -12.5746244702142 | etot = -9.1333491301045 +373000 ekin = 1.36513752357954 | erot = 2.03996886737167 | epot = -12.5384555211136 | etot = -9.13334913016239 +374000 ekin = 1.35583949105216 | erot = 2.0035197577249 | epot = -12.4927083789469 | etot = -9.13334913016985 +375000 ekin = 1.34694157711492 | erot = 1.95716038268595 | epot = -12.4374510898692 | etot = -9.13334913006829 +376000 ekin = 1.33814968105299 | erot = 1.90258032253382 | epot = -12.3740791334842 | etot = -9.13334912989743 +377000 ekin = 1.3293626112084 | erot = 1.84227265725276 | epot = -12.3049843981381 | etot = -9.13334912967697 +378000 ekin = 1.32063159991378 | erot = 1.77926043319083 | epot = -12.2332411625438 | etot = -9.13334912943922 +379000 ekin = 1.31208340368883 | erot = 1.71672941783678 | epot = -12.1621619507418 | etot = -9.13334912921615 +380000 ekin = 1.30384179784231 | erot = 1.65764204155824 | epot = -12.0948329684342 | etot = -9.13334912903366 +381000 ekin = 1.29657917475847 | erot = 1.60487100826719 | epot = -12.0347993118457 | etot = -9.13334912882004 +382000 ekin = 1.29092190134704 | erot = 1.5606106770711 | epot = -11.9848817072436 | etot = -9.13334912882546 +383000 ekin = 1.28620909068432 | erot = 1.52536833770028 | epot = -11.9449265572235 | etot = -9.13334912883891 +384000 ekin = 1.28205683099636 | erot = 1.49922806168843 | epot = -11.9146340215165 | etot = -9.1333491288317 +385000 ekin = 1.27850478017873 | erot = 1.48216189144837 | epot = -11.8940158004146 | etot = -9.1333491287875 +386000 ekin = 1.27603762173997 | erot = 1.47423730493026 | epot = -11.8836240553805 | etot = -9.13334912871028 +387000 ekin = 1.27548287271909 | erot = 1.47565716104746 | epot = -11.8844891623904 | etot = -9.13334912862385 +388000 ekin = 1.27780044585781 | erot = 1.48660964097428 | epot = -11.8977592153986 | etot = -9.13334912856648 +389000 ekin = 1.28381262703568 | erot = 1.50697425852404 | epot = -11.9241360141384 | etot = -9.13334912857867 +390000 ekin = 1.29393930260845 | erot = 1.53598035068237 | epot = -11.9632687819857 | etot = -9.13334912869492 +391000 ekin = 1.30800074456098 | erot = 1.5719098492443 | epot = -12.0132597227343 | etot = -9.13334912892906 +392000 ekin = 1.32513099179446 | erot = 1.61197584867681 | epot = -12.0704559697433 | etot = -9.13334912927198 +393000 ekin = 1.34382543000145 | erot = 1.6524144888335 | epot = -12.1295890485248 | etot = -9.13334912968983 +394000 ekin = 1.36212102398639 | erot = 1.68881012624701 | epot = -12.1842802803622 | etot = -9.13334913012882 +395000 ekin = 1.37788072140316 | erot = 1.71661593053998 | epot = -12.2278457824672 | etot = -9.13334913052405 +396000 ekin = 1.38913154512402 | erot = 1.731811126183 | epot = -12.2542918021043 | etot = -9.13334913079732 +397000 ekin = 1.39439357479737 | erot = 1.73153617599033 | epot = -12.2592788817201 | etot = -9.13334913093241 +398000 ekin = 1.39293904659182 | erot = 1.71441550438733 | epot = -12.240703681855 | etot = -9.13334913087585 +399000 ekin = 1.3849317477743 | erot = 1.68094766350868 | epot = -12.1992285419448 | etot = -9.13334913066178 +400000 ekin = 1.37142116074087 | erot = 1.6333076419787 | epot = -12.138077933025 | etot = -9.13334913030545 +401000 ekin = 1.35412991252433 | erot = 1.57501044311684 | epot = -12.0624894855334 | etot = -9.13334912989227 +402000 ekin = 1.33517991856889 | erot = 1.51048364980015 | epot = -11.9790126977735 | etot = -9.13334912940443 +403000 ekin = 1.31709653187258 | erot = 1.44458891478878 | epot = -11.8950345755997 | etot = -9.13334912893839 +404000 ekin = 1.30234590493863 | erot = 1.38198365576701 | epot = -11.8176786892407 | etot = -9.13334912853503 +405000 ekin = 1.29301391716261 | erot = 1.32673455588803 | epot = -11.7530976012884 | etot = -9.13334912823777 +406000 ekin = 1.2906546746278 | erot = 1.28204116436322 | epot = -11.7060449670165 | etot = -9.13334912802551 +407000 ekin = 1.29643237294787 | erot = 1.25006436588367 | epot = -11.6798458667504 | etot = -9.13334912791888 +408000 ekin = 1.31094700615241 | erot = 1.23190986721484 | epot = -11.6762060012831 | etot = -9.13334912791581 +409000 ekin = 1.33422438303354 | erot = 1.22763489752227 | epot = -11.6952084085704 | etot = -9.13334912801461 +410000 ekin = 1.36572014154941 | erot = 1.23628017302481 | epot = -11.7353494427861 | etot = -9.1333491282119 +411000 ekin = 1.40432668760742 | erot = 1.25592548503564 | epot = -11.793601301144 | etot = -9.13334912850095 +412000 ekin = 1.44839088645837 | erot = 1.28379672627856 | epot = -11.8655367416044 | etot = -9.13334912886744 +413000 ekin = 1.4957679524182 | erot = 1.31646032748941 | epot = -11.9455774091906 | etot = -9.13334912928304 +414000 ekin = 1.54394920889428 | erot = 1.35014055217881 | epot = -12.0274388907764 | etot = -9.13334912970329 +415000 ekin = 1.59029421705125 | erot = 1.38116660571204 | epot = -12.1048099528333 | etot = -9.13334913007006 +416000 ekin = 1.63235973909076 | erot = 1.40649922749326 | epot = -12.1722080969088 | etot = -9.13334913032477 +417000 ekin = 1.66825800489191 | erot = 1.42422016761206 | epot = -12.2258273029356 | etot = -9.13334913043163 +418000 ekin = 1.69693219837215 | erot = 1.43381449957517 | epot = -12.2640958283214 | etot = -9.13334913037409 +419000 ekin = 1.71824951894772 | erot = 1.43620625779659 | epot = -12.287804906928 | etot = -9.13334913018368 +420000 ekin = 1.73288337430554 | erot = 1.43350825350812 | epot = -12.2997407577243 | etot = -9.13334912991064 +421000 ekin = 1.74204129532368 | erot = 1.42856028674974 | epot = -12.3039507116831 | etot = -9.1333491296097 +422000 ekin = 1.74713701807706 | erot = 1.42445618730841 | epot = -12.3049423347125 | etot = -9.13334912932706 +423000 ekin = 1.74949063384707 | erot = 1.42413436044398 | epot = -12.3069741233949 | etot = -9.13334912910383 +424000 ekin = 1.75009754643003 | erot = 1.4300564192515 | epot = -12.3135030946278 | etot = -9.1333491289463 +425000 ekin = 1.74947257256719 | erot = 1.44412400802322 | epot = -12.3269457094739 | etot = -9.13334912888348 +426000 ekin = 1.69664946387423 | erot = 1.40011304962606 | epot = -12.2301116345993 | etot = -9.13334912109897 +427000 ekin = 1.76448154345998 | erot = 1.46695774970195 | epot = -12.3647884699807 | etot = -9.1333491768188 +428000 ekin = 1.7786404038274 | erot = 1.51204937412237 | epot = -12.4240389057573 | etot = -9.13334912780751 +429000 ekin = 1.7774425409066 | erot = 1.55645173379887 | epot = -12.4672434028096 | etot = -9.13334912810414 +430000 ekin = 1.76864481713924 | erot = 1.60567169371185 | epot = -12.5076656392886 | etot = -9.13334912843749 +431000 ekin = 1.7504144399306 | erot = 1.65655638514155 | epot = -12.5403199538335 | etot = -9.13334912876136 +432000 ekin = 1.72143753020936 | erot = 1.70559294341342 | epot = -12.5603796026441 | etot = -9.13334912902131 +433000 ekin = 1.68129756274209 | erot = 1.74934007551142 | epot = -12.5639867674184 | etot = -9.13334912916485 +434000 ekin = 1.6307765097996 | erot = 1.78490039303309 | epot = -12.5490260319873 | etot = -9.13334912915464 +435000 ekin = 1.5719888208448 | erot = 1.81033246556215 | epot = -12.5156704153874 | etot = -9.13334912898044 +436000 ekin = 1.50828072851463 | erot = 1.82489908961126 | epot = -12.4665289467908 | etot = -9.13334912866491 +437000 ekin = 1.44388315301219 | erot = 1.82908776308031 | epot = -12.4063200443508 | etot = -9.13334912825832 +438000 ekin = 1.38337900429708 | erot = 1.82441107452572 | epot = -12.3411392066477 | etot = -9.13334912782489 +439000 ekin = 1.33110407576217 | erot = 1.81306694504129 | epot = -12.277520148228 | etot = -9.13334912742457 +440000 ekin = 1.29061754888996 | erot = 1.79757475508412 | epot = -12.2215414310741 | etot = -9.13334912710001 +441000 ekin = 1.26434687832154 | erot = 1.78048600607446 | epot = -12.178182011266 | etot = -9.13334912687002 +442000 ekin = 1.25344985037922 | erot = 1.76421040799477 | epot = -12.1510093851077 | etot = -9.13334912673374 +443000 ekin = 1.25787308938405 | erot = 1.75093400476739 | epot = -12.1421562208303 | etot = -9.13334912667884 +444000 ekin = 1.27654491138795 | erot = 1.7425672785205 | epot = -12.1524613166016 | etot = -9.13334912669317 +445000 ekin = 1.30762960642471 | erot = 1.74066161517058 | epot = -12.1816403483643 | etot = -9.13334912676902 +446000 ekin = 1.34878485335224 | erot = 1.74626611357115 | epot = -12.2284000938275 | etot = -9.13334912690411 +447000 ekin = 1.39739993763739 | erot = 1.75974793458101 | epot = -12.2904969993182 | etot = -9.13334912709981 +448000 ekin = 1.4507664919091 | erot = 1.78060717934162 | epot = -12.3647227986027 | etot = -9.13334912735198 +449000 ekin = 1.50623999605369 | erot = 1.80738848344727 | epot = -12.4469776071503 | etot = -9.13334912764936 +450000 ekin = 1.56138908054611 | erot = 1.83773497344371 | epot = -12.5324731819606 | etot = -9.13334912797076 +451000 ekin = 1.61412412964536 | erot = 1.86859865234449 | epot = -12.6160719102764 | etot = -9.13334912828658 +452000 ekin = 1.66280931630125 | erot = 1.89658548036403 | epot = -12.692743925228 | etot = -9.13334912856274 +453000 ekin = 1.70634971637102 | erot = 1.91837476586826 | epot = -12.7580736110106 | etot = -9.1333491287713 +454000 ekin = 1.74423056750382 | erot = 1.93111374790662 | epot = -12.8086934443055 | etot = -9.13334912889508 +455000 ekin = 1.77648988409904 | erot = 1.93270291378203 | epot = -12.8425419268135 | etot = -9.13334912893246 +456000 ekin = 1.80361911556763 | erot = 1.92192628287829 | epot = -12.858894527342 | etot = -9.13334912889608 +457000 ekin = 1.82640016706247 | erot = 1.89842961389972 | epot = -12.8581789097703 | etot = -9.13334912880812 +458000 ekin = 1.84570455025974 | erot = 1.86259298695773 | epot = -12.8416466659124 | etot = -9.13334912869491 +459000 ekin = 1.86229070170989 | erot = 1.81535342315173 | epot = -12.8109932534393 | etot = -9.13334912857765 +460000 ekin = 1.87663848085908 | erot = 1.75803306182813 | epot = -12.7680206711607 | etot = -9.1333491284735 +461000 ekin = 1.88883864523231 | erot = 1.69219746384324 | epot = -12.7143852374646 | etot = -9.13334912838905 +462000 ekin = 1.89856203652343 | erot = 1.61956678027461 | epot = -12.6514779451225 | etot = -9.1333491283245 +463000 ekin = 1.90510221764518 | erot = 1.54196437877865 | epot = -12.5804157247 | etot = -9.13334912827615 +464000 ekin = 1.90747686786698 | erot = 1.46127993198498 | epot = -12.5021059280868 | etot = -9.1333491282348 +465000 ekin = 1.90457977356204 | erot = 1.37946070091751 | epot = -12.4173896026653 | etot = -9.13334912818579 +466000 ekin = 1.89536572152371 | erot = 1.29851485172167 | epot = -12.3272297013669 | etot = -9.13334912812149 +467000 ekin = 1.87901831710021 | erot = 1.22048659414392 | epot = -12.23285403928 | etot = -9.13334912803591 +468000 ekin = 1.85509917792101 | erot = 1.1473912628405 | epot = -12.1358395686897 | etot = -9.13334912792815 +469000 ekin = 1.82366605107361 | erot = 1.08110787535082 | epot = -12.0381230542268 | etot = -9.13334912780238 +470000 ekin = 1.7853521607565 | erot = 1.02324127043668 | epot = -11.9419425588574 | etot = -9.13334912766426 +471000 ekin = 1.74141051513418 | erot = 0.974982090043544 | epot = -11.8497417326969 | etot = -9.13334912751917 +472000 ekin = 1.69372019705967 | erot = 0.937000644454867 | epot = -11.7640699688862 | etot = -9.13334912737167 +473000 ekin = 1.64473632771003 | erot = 0.909402534931779 | epot = -11.687487989869 | etot = -9.1333491272272 +474000 ekin = 1.59734995177387 | erot = 0.891755018431486 | epot = -11.6224540973009 | etot = -9.13334912709558 +475000 ekin = 1.55462885495273 | erot = 0.883174765260199 | epot = -11.5711527472045 | etot = -9.13334912699156 +476000 ekin = 1.51944866261178 | erot = 0.882459888569591 | epot = -11.5352576781131 | etot = -9.13334912693173 +477000 ekin = 1.49408243529042 | erot = 0.888250161716877 | epot = -11.5156817239351 | etot = -9.13334912692782 +478000 ekin = 1.47985622585632 | erot = 0.899197335532762 | epot = -11.5124026883711 | etot = -9.13334912698202 +479000 ekin = 1.47695373952845 | erot = 0.914115348457381 | epot = -11.5244182150797 | etot = -9.13334912709389 +480000 ekin = 1.48439477575444 | erot = 0.93207251662073 | epot = -11.5498164196176 | etot = -9.13334912724239 +481000 ekin = 1.50022741217502 | erot = 0.952423999183962 | epot = -11.5860005387814 | etot = -9.13334912742239 +482000 ekin = 1.52172985963414 | erot = 0.9747542118462 | epot = -11.6298331991069 | etot = -9.13334912762657 +483000 ekin = 1.54567018241497 | erot = 0.998770450814422 | epot = -11.6777897610753 | etot = -9.13334912784592 +484000 ekin = 1.56858614723089 | erot = 1.02419763510822 | epot = -11.7261329104079 | etot = -9.13334912806883 +485000 ekin = 1.58707346955084 | erot = 1.05070585623108 | epot = -11.7711284540615 | etot = -9.13334912827962 +486000 ekin = 1.59807103603109 | erot = 1.07788995424654 | epot = -11.8093101187376 | etot = -9.13334912845999 +487000 ekin = 1.59911980804461 | erot = 1.10529931942145 | epot = -11.837768256059 | etot = -9.13334912859298 +488000 ekin = 1.58856342116693 | erot = 1.13249736396193 | epot = -11.854409913796 | etot = -9.13334912866709 +489000 ekin = 1.5656614290475 | erot = 1.15911683125774 | epot = -11.858127388984 | etot = -9.13334912867874 +490000 ekin = 1.53060268554712 | erot = 1.1848850242731 | epot = -11.8488368384537 | etot = -9.13334912863345 +491000 ekin = 1.48443427069534 | erot = 1.20959914015965 | epot = -11.8273825393275 | etot = -9.13334912847252 +492000 ekin = 1.42930345354516 | erot = 1.2329182959332 | epot = -11.7955708778624 | etot = -9.13334912838407 +493000 ekin = 1.36749564145212 | erot = 1.25438544605068 | epot = -11.7552302157785 | etot = -9.13334912827565 +494000 ekin = 1.3013726298813 | erot = 1.27348228002522 | epot = -11.7082040380617 | etot = -9.13334912815521 +495000 ekin = 1.23360970817059 | erot = 1.28954660636125 | epot = -11.6565054425593 | etot = -9.1333491280275 +496000 ekin = 1.16375548641053 | erot = 1.30023195608647 | epot = -11.5973366205417 | etot = -9.1333491780447 +497000 ekin = 1.02574644939826 | erot = 1.24927230426371 | epot = -11.4083678755036 | etot = -9.13334912184166 +498000 ekin = 1.13339044616106 | erot = 1.24939677704367 | epot = -11.516136389112 | etot = -9.13334916590723 +499000 ekin = 1.1643476239324 | erot = 1.25864673154955 | epot = -11.5563434800377 | etot = -9.13334912455579 +500000 ekin = 1.16768486506763 | erot = 1.25769344443904 | epot = -11.5587274345812 | etot = -9.13334912507452 +501000 ekin = 1.17559895497533 | erot = 1.25038915442595 | epot = -11.5593372343039 | etot = -9.13334912490261 +502000 ekin = 1.18926606273922 | erot = 1.23784323633033 | epot = -11.5604584237502 | etot = -9.13334912468066 +503000 ekin = 1.20982408114937 | erot = 1.22204157664317 | epot = -11.565214782232 | etot = -9.13334912443942 +504000 ekin = 1.23811782737044 | erot = 1.2057286537842 | epot = -11.5771956053585 | etot = -9.13334912420385 +505000 ekin = 1.2746096622879 | erot = 1.19199209322121 | epot = -11.5999508795099 | etot = -9.13334912400081 +506000 ekin = 1.31928047819602 | erot = 1.18393687677856 | epot = -11.6365664788293 | etot = -9.13334912385472 +507000 ekin = 1.3715770090051 | erot = 1.1843511838655 | epot = -11.6892773166535 | etot = -9.13334912378287 +508000 ekin = 1.43042502721544 | erot = 1.19541187481536 | epot = -11.7591860258238 | etot = -9.13334912379299 +509000 ekin = 1.49431413372851 | erot = 1.21846596295601 | epot = -11.8461292205675 | etot = -9.13334912388301 +510000 ekin = 1.56143815899976 | erot = 1.25390781315331 | epot = -11.9486950961964 | etot = -9.13334912404328 +511000 ekin = 1.62985405359518 | erot = 1.30115550673923 | epot = -12.0643586845951 | etot = -9.13334912426069 +512000 ekin = 1.69760948238416 | erot = 1.35871536004227 | epot = -12.18967396695 | etot = -9.13334912452357 +513000 ekin = 1.76279412854755 | erot = 1.42431355746689 | epot = -12.3204568108389 | etot = -9.13334912482451 +514000 ekin = 1.82349978434179 | erot = 1.49507387317699 | epot = -12.4519227826769 | etot = -9.13334912515816 +515000 ekin = 1.87772649131692 | erot = 1.56773414236046 | epot = -12.5788097591909 | etot = -9.13334912551357 +516000 ekin = 1.92332299298487 | erot = 1.63891274675816 | epot = -12.6955848656085 | etot = -9.13334912586549 +517000 ekin = 1.9580568110205 | erot = 1.70543998933956 | epot = -12.796845926533 | etot = -9.13334912617288 +518000 ekin = 1.97984991947 | erot = 1.76473849815176 | epot = -12.8779375440093 | etot = -9.13334912638759 +519000 ekin = 1.98711819296686 | erot = 1.81518192784827 | epot = -12.9356492472857 | etot = -9.1333491264706 +520000 ekin = 1.979089110772 | erot = 1.85632478175013 | epot = -12.9687630189341 | etot = -9.13334912641202 +521000 ekin = 1.95594858056397 | erot = 1.88892760796643 | epot = -12.9782253147566 | etot = -9.13334912622617 +522000 ekin = 1.91881161738192 | erot = 1.91475582237447 | epot = -12.9669165657073 | etot = -9.13334912595088 +523000 ekin = 1.8695404534331 | erot = 1.93620351350285 | epot = -12.9390930925716 | etot = -9.1333491256356 +524000 ekin = 1.81047332181729 | erot = 1.95582271022136 | epot = -12.8996451573702 | etot = -9.13334912533158 +525000 ekin = 1.74413482435741 | erot = 1.97582576721596 | epot = -12.8533097166598 | etot = -9.13334912508643 +526000 ekin = 1.67297434024971 | erot = 1.99761678040444 | epot = -12.8039402455921 | etot = -9.13334912493798 +527000 ekin = 1.59916865616246 | erot = 2.02141684187606 | epot = -12.753934622945 | etot = -9.1333491249065 +528000 ekin = 1.52452149634699 | erot = 2.04605877912568 | epot = -12.7039294004611 | etot = -9.13334912498842 +529000 ekin = 1.45048141638071 | erot = 2.06903286947777 | epot = -12.6528634110106 | etot = -9.13334912515212 +530000 ekin = 1.37827485203383 | erot = 2.08683821123052 | epot = -12.5984621886053 | etot = -9.133349125341 +531000 ekin = 1.30911544825177 | erot = 2.09562136598152 | epot = -12.5380859397197 | etot = -9.13334912548638 +532000 ekin = 1.24441932206891 | erot = 2.09198653946257 | epot = -12.4697549870577 | etot = -9.13334912552618 +533000 ekin = 1.18594679653149 | erot = 2.07377924595455 | epot = -12.3930751679099 | etot = -9.13334912542387 +534000 ekin = 1.13581312461362 | erot = 2.0406294196016 | epot = -12.3097916693935 | etot = -9.13334912517829 +535000 ekin = 1.09635528031391 | erot = 1.99411201499553 | epot = -12.2238164201321 | etot = -9.13334912482269 +536000 ekin = 1.06988655695557 | erot = 1.93750945181437 | epot = -12.1407451331833 | etot = -9.1333491244134 +537000 ekin = 1.05839509271197 | erot = 1.87547351818625 | epot = -12.0672177348914 | etot = -9.13334912399314 +538000 ekin = 1.06323891385436 | erot = 1.81331424698503 | epot = -12.0099022845181 | etot = -9.13334912367869 +539000 ekin = 1.08487929969881 | erot = 1.7556239231471 | epot = -11.9738523463394 | etot = -9.13334912349346 +540000 ekin = 1.12268189022869 | erot = 1.70611667318478 | epot = -11.9621476868877 | etot = -9.13334912347426 +541000 ekin = 1.17481105395755 | erot = 1.6671748123082 | epot = -11.9753349899041 | etot = -9.13334912363839 +542000 ekin = 1.23824417790831 | erot = 1.63956314455178 | epot = -12.0111564464395 | etot = -9.13334912397937 +543000 ekin = 1.30892832431953 | erot = 1.62236761446633 | epot = -12.0646450632485 | etot = -9.13334912446267 +544000 ekin = 1.38208514507435 | erot = 1.61318872881536 | epot = -12.1286229989201 | etot = -9.13334912503035 +545000 ekin = 1.45263801176001 | erot = 1.60857948401617 | epot = -12.1945666213826 | etot = -9.13334912560646 +546000 ekin = 1.51570974605509 | erot = 1.6046737747277 | epot = -12.2537326468934 | etot = -9.13334912611061 +547000 ekin = 1.56711452712088 | erot = 1.59788800381636 | epot = -12.2983516574118 | etot = -9.13334912647456 +548000 ekin = 1.60376221827898 | erot = 1.58554162816685 | epot = -12.3226529731016 | etot = -9.13334912665578 +549000 ekin = 1.6239104162611 | erot = 1.566256264213 | epot = -12.3235158071199 | etot = -9.13334912664576 +550000 ekin = 1.62723358008893 | erot = 1.54012357328677 | epot = -12.3007062798211 | etot = -9.13334912644538 +551000 ekin = 1.61471889891605 | erot = 1.50851459570777 | epot = -12.2565826207683 | etot = -9.13334912614448 +552000 ekin = 1.58843016682361 | erot = 1.47348936384284 | epot = -12.1952686564364 | etot = -9.13334912576998 +553000 ekin = 1.55120098109954 | erot = 1.43753302719075 | epot = -12.1220831336597 | etot = -9.13334912536936 +554000 ekin = 1.50631636213207 | erot = 1.40318755323182 | epot = -12.042853040342 | etot = -9.13334912497809 +555000 ekin = 1.45722878986545 | erot = 1.37279698199939 | epot = -11.9633748964846 | etot = -9.13334912461971 +556000 ekin = 1.40732293285206 | erot = 1.3483759063901 | epot = -11.8890479635485 | etot = -9.13334912430635 +557000 ekin = 1.35973750772892 | erot = 1.33157707038875 | epot = -11.8246637021606 | etot = -9.13334912404289 +558000 ekin = 1.31723590732968 | erot = 1.32371628032645 | epot = -11.7743013114878 | etot = -9.1333491238317 +559000 ekin = 1.28211028309144 | erot = 1.32580526483645 | epot = -11.7412646716043 | etot = -9.13334912367643 +560000 ekin = 1.2561059040487 | erot = 1.33855626265777 | epot = -11.7280112902897 | etot = -9.13334912358324 +561000 ekin = 1.24035844263301 | erot = 1.36234138770193 | epot = -11.7360489538955 | etot = -9.13334912356059 +562000 ekin = 1.23534624012637 | erot = 1.39711468447301 | epot = -11.7658100482156 | etot = -9.13334912361619 +563000 ekin = 1.24087113988421 | erot = 1.4423315029815 | epot = -11.8165517666166 | etot = -9.13334912375085 +564000 ekin = 1.25609129143038 | erot = 1.49691875867427 | epot = -11.8863591740582 | etot = -9.13334912395359 +565000 ekin = 1.27963015842595 | erot = 1.55937933470899 | epot = -11.9723586173234 | etot = -9.13334912418842 +566000 ekin = 1.30976945418457 | erot = 1.6279566472584 | epot = -12.0710752258912 | etot = -9.13334912444824 +567000 ekin = 1.34469873511337 | erot = 1.70073738336711 | epot = -12.1787852431714 | etot = -9.13334912469093 +568000 ekin = 1.38275779930792 | erot = 1.77591787229856 | epot = -12.2920247965114 | etot = -9.13334912490494 +569000 ekin = 1.42260294142322 | erot = 1.8518312790153 | epot = -12.4077833455332 | etot = -9.13334912509465 +570000 ekin = 1.4631143309606 | erot = 1.92670412004171 | epot = -12.5231675763701 | etot = -9.13334912536776 +571000 ekin = 1.50327753328919 | erot = 1.99853100879909 | epot = -12.6351576677695 | etot = -9.13334912568126 +572000 ekin = 1.54192966726675 | erot = 2.06497613729181 | epot = -12.7402549304336 | etot = -9.133349125875 +573000 ekin = 1.57823855406974 | erot = 2.12427016695888 | epot = -12.8358578469861 | etot = -9.13334912595745 +574000 ekin = 1.61207502224264 | erot = 2.17570201380341 | epot = -12.9211261619163 | etot = -9.1333491258703 +575000 ekin = 1.64402582173703 | erot = 2.22028441013991 | epot = -12.9976593575026 | etot = -9.13334912562569 +576000 ekin = 1.67538587678288 | erot = 2.26042238856323 | epot = -13.0691573906371 | etot = -9.13334912529099 +577000 ekin = 1.7078920937888 | erot = 2.29915883242413 | epot = -13.1404000511807 | etot = -9.13334912496776 +578000 ekin = 1.74326819508329 | erot = 2.33909725076283 | epot = -13.2157145705948 | etot = -9.13334912474865 +579000 ekin = 1.78272231838223 | erot = 2.38182643842076 | epot = -13.2978978814978 | etot = -9.13334912469481 +580000 ekin = 1.82652189372901 | erot = 2.42751679139609 | epot = -13.3873878099583 | etot = -9.13334912483316 +581000 ekin = 1.87370675175335 | erot = 2.47480205693756 | epot = -13.4818579338651 | etot = -9.13334912517415 +582000 ekin = 1.92197052578458 | erot = 2.52092715153073 | epot = -13.5762468029754 | etot = -9.13334912566012 +583000 ekin = 1.96774925896891 | erot = 2.56227660801421 | epot = -13.6633749932237 | etot = -9.13334912624054 +584000 ekin = 2.00657374540248 | erot = 2.59498886542586 | epot = -13.7349117376487 | etot = -9.13334912682033 +585000 ekin = 2.03371871575753 | erot = 2.6156627420009 | epot = -13.7827305850408 | etot = -9.13334912728238 +586000 ekin = 2.04507827703364 | erot = 2.62214006251189 | epot = -13.8005674670621 | etot = -9.13334912751658 +587000 ekin = 2.03806243485761 | erot = 2.6141199488879 | epot = -13.7855315112053 | etot = -9.13334912745983 +588000 ekin = 2.0122311518449 | erot = 2.5933503011183 | epot = -13.7389305800887 | etot = -9.13334912712549 +589000 ekin = 1.96942837554717 | erot = 2.56324673362595 | epot = -13.6660242357775 | etot = -9.13334912660437 +590000 ekin = 1.91334419959158 | erot = 2.52801524733165 | epot = -13.5747085729552 | etot = -9.13334912603198 +591000 ekin = 1.84865383330942 | erot = 2.49158313368603 | epot = -13.4735860925311 | etot = -9.13334912553562 +592000 ekin = 1.78006004419971 | erot = 2.45674050608129 | epot = -13.3701496754662 | etot = -9.1333491251852 +593000 ekin = 1.71159279762554 | erot = 2.42478693108865 | epot = -13.269728853693 | etot = -9.13334912497882 +594000 ekin = 1.64634946405776 | erot = 2.39569805900991 | epot = -13.1753966479387 | etot = -9.13334912487102 +595000 ekin = 1.58659479949359 | erot = 2.36854432556902 | epot = -13.0884882498818 | etot = -9.13334912481919 +596000 ekin = 1.53398103551836 | erot = 2.34182175785199 | epot = -13.0091519181808 | etot = -9.13334912481048 +597000 ekin = 1.48969441622996 | erot = 2.31355286210448 | epot = -12.9365964031859 | etot = -9.13334912485146 +598000 ekin = 1.45449014890807 | erot = 2.28129539495794 | epot = -12.8691346688086 | etot = -9.1333491249426 +599000 ekin = 1.42868283606302 | erot = 2.24230571379656 | epot = -12.8043376749205 | etot = -9.13334912506095 +600000 ekin = 1.41215819513097 | erot = 2.19421771509131 | epot = -12.7397250351199 | etot = -9.13334912489764 +601000 ekin = 1.40437980063911 | erot = 2.13675092848281 | epot = -12.6744798541827 | etot = -9.13334912506081 +602000 ekin = 1.40442466853377 | erot = 2.06863595764429 | epot = -12.6064097512965 | etot = -9.13334912511842 +603000 ekin = 1.4111230244965 | erot = 1.98998056957671 | epot = -12.5344527191447 | etot = -9.13334912507154 +604000 ekin = 1.42310135152174 | erot = 1.9027452432298 | epot = -12.4591957196962 | etot = -9.13334912494464 +605000 ekin = 1.43883447822476 | erot = 1.81030632011248 | epot = -12.382489923109 | etot = -9.13334912477176 +606000 ekin = 1.45673760095162 | erot = 1.71684240505004 | epot = -12.3069291305857 | etot = -9.13334912458401 +607000 ekin = 1.47529863713107 | erot = 1.6267229875319 | epot = -12.235370749066 | etot = -9.13334912440305 +608000 ekin = 1.49323166610301 | erot = 1.54399943869226 | epot = -12.1705802290357 | etot = -9.13334912424047 +609000 ekin = 1.50961256615701 | erot = 1.47208306434056 | epot = -12.1150447546074 | etot = -9.13334912410979 +610000 ekin = 1.52396039431294 | erot = 1.41350705715211 | epot = -12.07081657546 | etot = -9.13334912399491 +611000 ekin = 1.53622860047066 | erot = 1.36992443741294 | epot = -12.0395021618076 | etot = -9.13334912392405 +612000 ekin = 1.5466853662619 | erot = 1.34205362873082 | epot = -12.0220881189033 | etot = -9.13334912391059 +613000 ekin = 1.5557130969566 | erot = 1.32960894336052 | epot = -12.0186711642886 | etot = -9.13334912397147 +614000 ekin = 1.56356369221714 | erot = 1.33131277562629 | epot = -12.0282255919643 | etot = -9.13334912412092 +615000 ekin = 1.57013881826686 | erot = 1.3449453976181 | epot = -12.0484333402226 | etot = -9.13334912433764 +616000 ekin = 1.57485681903945 | erot = 1.36757312206294 | epot = -12.0757790657607 | etot = -9.13334912465831 +617000 ekin = 1.57672646781253 | erot = 1.39546251366803 | epot = -12.1055381065034 | etot = -9.13334912502289 +618000 ekin = 1.57456346737848 | erot = 1.42448013453603 | epot = -12.1323927272926 | etot = -9.13334912537807 +619000 ekin = 1.56732946470158 | erot = 1.45059208152816 | epot = -12.1512706718922 | etot = -9.13334912566249 +620000 ekin = 1.55451321753919 | erot = 1.47039334455609 | epot = -12.1582556879152 | etot = -9.13334912581989 +621000 ekin = 1.53644782338414 | erot = 1.48161304590982 | epot = -12.1514099951073 | etot = -9.13334912581332 +622000 ekin = 1.51447783518378 | erot = 1.48347710481945 | epot = -12.1313040656382 | etot = -9.13334912563501 +623000 ekin = 1.49092960733049 | erot = 1.47683215248909 | epot = -12.1011108851285 | etot = -9.13334912530896 +624000 ekin = 1.46886130170039 | erot = 1.4642219859157 | epot = -12.0664324125271 | etot = -9.13334912491099 +625000 ekin = 1.45155188812642 | erot = 1.44918251594291 | epot = -12.0340835285536 | etot = -9.13334912448426 +626000 ekin = 1.44224748157898 | erot = 1.4353339959176 | epot = -12.0109306015698 | etot = -9.13334912407321 +627000 ekin = 1.44381530879958 | erot = 1.42638005354778 | epot = -12.0035444860837 | etot = -9.13334912373637 +628000 ekin = 1.45833081620082 | erot = 1.42560824875229 | epot = -12.0172881884915 | etot = -9.13334912353836 +629000 ekin = 1.4867698553702 | erot = 1.43535417577129 | epot = -12.0554731546303 | etot = -9.13334912348884 +630000 ekin = 1.52866417049099 | erot = 1.45689184513512 | epot = -12.1189051392527 | etot = -9.1333491236266 +631000 ekin = 1.58193413338882 | erot = 1.49015054897646 | epot = -12.2054338063841 | etot = -9.13334912401885 +632000 ekin = 1.64234851055621 | erot = 1.53357750659019 | epot = -12.3092751416898 | etot = -9.13334912454337 +633000 ekin = 1.70466841197014 | erot = 1.58426390210209 | epot = -12.4222814392228 | etot = -9.13334912515061 +634000 ekin = 1.7631835469935 | erot = 1.63860587790712 | epot = -12.5351385506359 | etot = -9.13334912573525 +635000 ekin = 1.8124262503478 | erot = 1.69306627320784 | epot = -12.6388416497418 | etot = -9.13334912618614 +636000 ekin = 1.84805557838125 | erot = 1.74492785470201 | epot = -12.7263325594989 | etot = -9.13334912641569 +637000 ekin = 1.86755595284743 | erot = 1.79286465559366 | epot = -12.7937697348525 | etot = -9.13334912641142 +638000 ekin = 1.87047357468798 | erot = 1.83697965057525 | epot = -12.8408023514712 | etot = -9.13334912620798 +639000 ekin = 1.85817220593296 | erot = 1.87849437006716 | epot = -12.8700157018825 | etot = -9.13334912588239 +640000 ekin = 1.83325502874934 | erot = 1.91930247136692 | epot = -12.8859066256304 | etot = -9.13334912551417 +641000 ekin = 1.79889805051557 | erot = 1.96149522932338 | epot = -12.893742404998 | etot = -9.13334912515906 +642000 ekin = 1.75833330344904 | erot = 2.00701454517244 | epot = -12.8986969734775 | etot = -9.133349124856 +643000 ekin = 1.71452400738663 | erot = 2.05742054585165 | epot = -12.9052936778351 | etot = -9.13334912459681 +644000 ekin = 1.67006045206701 | erot = 2.11379950766718 | epot = -12.9172090841657 | etot = -9.1333491244315 +645000 ekin = 1.62710169193798 | erot = 2.17652829047829 | epot = -12.936979106775 | etot = -9.13334912435878 +646000 ekin = 1.58731920571204 | erot = 2.24499987972367 | epot = -12.9656682098073 | etot = -9.13334912437156 +647000 ekin = 1.5519287985014 | erot = 2.31774723145759 | epot = -13.0030251544529 | etot = -9.13334912449392 +648000 ekin = 1.52155547404613 | erot = 2.39216849405126 | epot = -13.0470730928269 | etot = -9.13334912472954 +649000 ekin = 1.49615701172709 | erot = 2.46459269466492 | epot = -13.0940988314686 | etot = -9.13334912507659 +650000 ekin = 1.474958204083 | erot = 2.53042613107551 | epot = -13.1387334606789 | etot = -9.13334912552037 +651000 ekin = 1.45644758276087 | erot = 2.58442104122293 | epot = -13.1742177500129 | etot = -9.1333491260291 +652000 ekin = 1.43848054670287 | erot = 2.62109720355956 | epot = -13.1929268768105 | etot = -9.13334912654803 +653000 ekin = 1.41853538646939 | erot = 2.63533318879064 | epot = -13.1872177022588 | etot = -9.13334912699876 +654000 ekin = 1.39414099594885 | erot = 2.62311445987543 | epot = -13.1506045831169 | etot = -9.13334912729267 +655000 ekin = 1.36342278664737 | erot = 2.58232798191585 | epot = -13.0790998958952 | etot = -9.13334912733202 +656000 ekin = 1.32754554560149 | erot = 2.51343997306709 | epot = -12.974334644813 | etot = -9.1333491261444 +657000 ekin = 1.0773875979315 | erot = 2.44669612963509 | epot = -12.6574327808011 | etot = -9.13334905323452 +658000 ekin = 1.0065201423019 | erot = 2.49084781647133 | epot = -12.6307170433323 | etot = -9.13334908455911 +659000 ekin = 1.07240085017882 | erot = 2.42929901831716 | epot = -12.6350489837836 | etot = -9.13334911528764 +660000 ekin = 1.09381648980894 | erot = 2.30102308261805 | epot = -12.5281886879237 | etot = -9.13334911549675 +661000 ekin = 1.11701334338068 | erot = 2.16959631554352 | epot = -12.4199587738197 | etot = -9.13334911489549 +662000 ekin = 1.14263894058022 | erot = 2.04231481245904 | epot = -12.3183028674896 | etot = -9.1333491144503 +663000 ekin = 1.17093665277086 | erot = 1.92510458369842 | epot = -12.2293903506468 | etot = -9.13334911417751 +664000 ekin = 1.20146324496785 | erot = 1.82207009510998 | epot = -12.1568824541679 | etot = -9.13334911409009 +665000 ekin = 1.23289032447881 | erot = 1.73564836427755 | epot = -12.1018878027987 | etot = -9.13334911404235 +666000 ekin = 1.26340464455085 | erot = 1.66702592668226 | epot = -12.063779685498 | etot = -9.13334911426491 +667000 ekin = 1.2910257481443 | erot = 1.61488086820513 | epot = -12.0392557309138 | etot = -9.13334911456438 +668000 ekin = 1.31376054134743 | erot = 1.57649712773723 | epot = -12.0236067839922 | etot = -9.13334911490756 +669000 ekin = 1.32989404565269 | erot = 1.54828621181597 | epot = -12.0115293726986 | etot = -9.1333491152299 +670000 ekin = 1.33826340890556 | erot = 1.5264084479746 | epot = -11.9980209723666 | etot = -9.13334911548643 +671000 ekin = 1.33847461323153 | erot = 1.50724764864793 | epot = -11.9790713775219 | etot = -9.1333491156424 +672000 ekin = 1.33101969554493 | erot = 1.48781306139196 | epot = -11.9521818726168 | etot = -9.13334911567988 +673000 ekin = 1.31737035051004 | erot = 1.46610228053022 | epot = -11.9168217466032 | etot = -9.13334911556297 +674000 ekin = 1.29992521798033 | erot = 1.44131241760729 | epot = -11.8745867509649 | etot = -9.13334911537732 +675000 ekin = 1.28129254582364 | erot = 1.41347048294498 | epot = -11.8281121439057 | etot = -9.13334911513707 +676000 ekin = 1.26413925333592 | erot = 1.38336835396545 | epot = -11.7808567221882 | etot = -9.13334911488686 +677000 ekin = 1.25080949629856 | erot = 1.35227525692428 | epot = -11.7364338679149 | etot = -9.1333491146921 +678000 ekin = 1.24240325883756 | erot = 1.32122246363638 | epot = -11.6969748370326 | etot = -9.13334911455865 +679000 ekin = 1.23935164124627 | erot = 1.29124446461099 | epot = -11.663945220357 | etot = -9.1333491144997 +680000 ekin = 1.24151057851555 | erot = 1.26358348831348 | epot = -11.6384431811757 | etot = -9.13334911434665 +681000 ekin = 1.24810791985181 | erot = 1.2399896630051 | epot = -11.6214466973234 | etot = -9.1333491144665 +682000 ekin = 1.2573808847233 | erot = 1.22073219170823 | epot = -11.6114621910621 | etot = -9.13334911463059 +683000 ekin = 1.2671525486385 | erot = 1.20554909695207 | epot = -11.6060507604014 | etot = -9.13334911481088 +684000 ekin = 1.27521936884053 | erot = 1.19392995256927 | epot = -11.6024984363892 | etot = -9.13334911497939 +685000 ekin = 1.27965818657722 | erot = 1.18525667281445 | epot = -11.5982639744963 | etot = -9.13334911510462 +686000 ekin = 1.27906445706303 | erot = 1.17887846191199 | epot = -11.5912920341667 | etot = -9.13334911519169 +687000 ekin = 1.2726826175371 | erot = 1.17407129022534 | epot = -11.5801030230234 | etot = -9.13334911526098 +688000 ekin = 1.26041914406367 | erot = 1.17007604783822 | epot = -11.5638443071308 | etot = -9.13334911522896 +689000 ekin = 1.24287938495264 | erot = 1.16656725574657 | epot = -11.5427957558574 | etot = -9.1333491151582 +690000 ekin = 1.22118240404667 | erot = 1.16336387131456 | epot = -11.5178953904217 | etot = -9.13334911506044 +691000 ekin = 1.1967986722508 | erot = 1.16037339233334 | epot = -11.4905211795314 | etot = -9.1333491149473 +692000 ekin = 1.17139142555375 | erot = 1.15758648593269 | epot = -11.4623270263152 | etot = -9.13334911482871 +693000 ekin = 1.14685376597224 | erot = 1.15519232867544 | epot = -11.4353952091894 | etot = -9.13334911454167 +694000 ekin = 1.12537035278714 | erot = 1.15368599836412 | epot = -11.4124054656051 | etot = -9.13334911445381 +695000 ekin = 1.10824764597523 | erot = 1.15324052660646 | epot = -11.394837286965 | etot = -9.13334911438336 +696000 ekin = 1.09641524899192 | erot = 1.15407441364768 | epot = -11.3838387769754 | etot = -9.13334911433576 +697000 ekin = 1.09040706959839 | erot = 1.15645735234543 | epot = -11.3802135362623 | etot = -9.13334911431848 +698000 ekin = 1.09030542376286 | erot = 1.16063392710773 | epot = -11.3842884652002 | etot = -9.1333491143296 +699000 ekin = 1.09552536142002 | erot = 1.1666963994192 | epot = -11.3955708752025 | etot = -9.13334911436329 +700000 ekin = 1.1052737980322 | erot = 1.17478862116005 | epot = -11.4134115336292 | etot = -9.13334911443695 +701000 ekin = 1.11851271408142 | erot = 1.1849247094831 | epot = -11.4367865380899 | etot = -9.13334911452537 +702000 ekin = 1.13395549372733 | erot = 1.1969466725183 | epot = -11.4642512808767 | etot = -9.13334911463104 +703000 ekin = 1.15018285433259 | erot = 1.21057055971515 | epot = -11.4941025287932 | etot = -9.1333491147455 +704000 ekin = 1.16576673457825 | erot = 1.22535908060284 | epot = -11.5244749300396 | etot = -9.13334911485848 +705000 ekin = 1.17938915503441 | erot = 1.24076765314222 | epot = -11.5535059231357 | etot = -9.13334911495904 +706000 ekin = 1.18994261306284 | erot = 1.25622348494784 | epot = -11.5795152130472 | etot = -9.13334911503652 +707000 ekin = 1.19660107195477 | erot = 1.271227802675 | epot = -11.601177989712 | etot = -9.13334911508227 +708000 ekin = 1.19885615186669 | erot = 1.28546332267847 | epot = -11.617668589636 | etot = -9.13334911509088 +709000 ekin = 1.19651981509465 | erot = 1.29888532038639 | epot = -11.628754250542 | etot = -9.13334911506097 +710000 ekin = 1.1896995749713 | erot = 1.31177606554571 | epot = -11.6348247555125 | etot = -9.13334911499551 +711000 ekin = 1.1787538760285 | erot = 1.32474791483293 | epot = -11.6368509057635 | etot = -9.13334911490209 +712000 ekin = 1.16423391783903 | erot = 1.3386894522939 | epot = -11.6362724849244 | etot = -9.13334911479145 +713000 ekin = 1.14681758773111 | erot = 1.35466305350948 | epot = -11.6348297559194 | etot = -9.13334911467886 +714000 ekin = 1.1272417359068 | erot = 1.37373509014029 | epot = -11.6343259406256 | etot = -9.13334911457847 +715000 ekin = 1.10624050749987 | erot = 1.39681075797674 | epot = -11.6364003799808 | etot = -9.13334911450423 +716000 ekin = 1.08449847088991 | erot = 1.42446438144424 | epot = -11.6423119668015 | etot = -9.13334911446732 +717000 ekin = 1.06262586730289 | erot = 1.45678801962933 | epot = -11.6527630014069 | etot = -9.13334911447464 +718000 ekin = 1.04116056517779 | erot = 1.49328580498838 | epot = -11.6677954846927 | etot = -9.13334911452649 +719000 ekin = 1.02059756446672 | erot = 1.53283565406445 | epot = -11.6867823331474 | etot = -9.13334911461623 +720000 ekin = 1.00144276091342 | erot = 1.57373478107647 | epot = -11.7085266567203 | etot = -9.13334911473045 +721000 ekin = 0.984282698239534 | erot = 1.61383653730909 | epot = -11.7314683503984 | etot = -9.13334911484977 +722000 ekin = 0.969856334573777 | erot = 1.65076935458572 | epot = -11.7539748041154 | etot = -9.1333491149559 +723000 ekin = 0.959109074095258 | erot = 1.6821909054059 | epot = -11.774649094524 | etot = -9.13334911502286 +724000 ekin = 0.953206498551327 | erot = 1.70610525280051 | epot = -11.7926608663905 | etot = -9.13334911503871 +725000 ekin = 0.953487871457424 | erot = 1.72112406445021 | epot = -11.8079610509069 | etot = -9.13334911499926 +726000 ekin = 0.961348420447325 | erot = 1.72664218756103 | epot = -11.8213397229212 | etot = -9.13334911491282 +727000 ekin = 0.978055186997788 | erot = 1.7229032003249 | epot = -11.8343075021199 | etot = -9.13334911479722 +728000 ekin = 1.00452582497494 | erot = 1.71095374106883 | epot = -11.8488286807179 | etot = -9.13334911467413 +729000 ekin = 1.04110137579694 | erot = 1.69252215340574 | epot = -11.8669726437725 | etot = -9.13334911456981 +730000 ekin = 1.08735958690082 | erot = 1.66981008957716 | epot = -11.8905187909853 | etot = -9.13334911450737 +731000 ekin = 1.14200418374795 | erot = 1.64524141705747 | epot = -11.92059471531 | etot = -9.13334911450463 +732000 ekin = 1.20285318013947 | erot = 1.6211909571287 | epot = -11.9573932518406 | etot = -9.13334911457241 +733000 ekin = 1.26692596391162 | erot = 1.5997652890967 | epot = -12.0000403677124 | etot = -9.13334911470405 +734000 ekin = 1.33064406417666 | erot = 1.58254289880322 | epot = -12.0465360778896 | etot = -9.13334911490977 +735000 ekin = 1.39013484388142 | erot = 1.57032898633065 | epot = -12.0938129453729 | etot = -9.13334911516086 +736000 ekin = 1.4415750913924 | erot = 1.56317476788441 | epot = -12.1380989747062 | etot = -9.13334911542938 +737000 ekin = 1.4815784558939 | erot = 1.56044545881345 | epot = -12.1753730303861 | etot = -9.13334911567875 +738000 ekin = 1.50757504377756 | erot = 1.56100911666917 | epot = -12.2019332763167 | etot = -9.13334911586997 +739000 ekin = 1.51813561812094 | erot = 1.56352092529369 | epot = -12.2150056593822 | etot = -9.13334911596754 +740000 ekin = 1.51318914849053 | erot = 1.56675183784939 | epot = -12.213290102287 | etot = -9.13334911594711 +741000 ekin = 1.49408865829905 | erot = 1.56989906103909 | epot = -12.1973368351391 | etot = -9.13334911580091 +742000 ekin = 1.46350061535481 | erot = 1.57280025700558 | epot = -12.1696499879032 | etot = -9.13334911554281 +743000 ekin = 1.42512524133773 | erot = 1.57593310600599 | epot = -12.1344074625124 | etot = -9.13334911516871 +744000 ekin = 1.38338487585256 | erot = 1.58054361278157 | epot = -12.0972776034327 | etot = -9.13334911479862 +745000 ekin = 1.34281951274 | erot = 1.58823582840464 | epot = -12.0644044556012 | etot = -9.13334911445656 +746000 ekin = 1.30747334765452 | erot = 1.60047096980675 | epot = -12.0412934316601 | etot = -9.13334911419886 +747000 ekin = 1.28046646005585 | erot = 1.61821768665649 | epot = -12.0320332608062 | etot = -9.1333491140939 +748000 ekin = 1.26367955923824 | erot = 1.64132893143325 | epot = -12.0383576048425 | etot = -9.13334911417101 +749000 ekin = 1.25742934420247 | erot = 1.66831440024385 | epot = -12.0590928588851 | etot = -9.1333491144388 +750000 ekin = 1.26047795508088 | erot = 1.69628448614714 | epot = -12.0901115560798 | etot = -9.1333491148518 +751000 ekin = 1.27026186447405 | erot = 1.72133386885978 | epot = -12.1249448486747 | etot = -9.13334911534087 +752000 ekin = 1.28339547086619 | erot = 1.73919075505813 | epot = -12.1559353417341 | etot = -9.13334911580981 +753000 ekin = 1.29635957466858 | erot = 1.74596876191937 | epot = -12.1756774528081 | etot = -9.13334911622012 +754000 ekin = 1.305991587411 | erot = 1.73885024063304 | epot = -12.1781909444331 | etot = -9.13334911638902 +755000 ekin = 1.31024888116247 | erot = 1.71683511468109 | epot = -12.1604331121857 | etot = -9.13334911634218 +756000 ekin = 1.30846938321578 | erot = 1.68097972249515 | epot = -12.1227982218035 | etot = -9.13334911609258 +757000 ekin = 1.30124985041401 | erot = 1.63419006476408 | epot = -12.0687890308681 | etot = -9.13334911569 +758000 ekin = 1.29019641090511 | erot = 1.58073563388873 | epot = -12.004281159999 | etot = -9.13334911520514 +759000 ekin = 1.27761222227597 | erot = 1.52554636406335 | epot = -11.9365077010389 | etot = -9.13334911469955 +760000 ekin = 1.26609069506725 | erot = 1.47348693038405 | epot = -11.872926739711 | etot = -9.13334911425972 +761000 ekin = 1.25808964011594 | erot = 1.42869550462338 | epot = -11.8201342586639 | etot = -9.13334911392455 +762000 ekin = 1.25572222200511 | erot = 1.39407442311129 | epot = -11.783145758866 | etot = -9.13334911374965 +763000 ekin = 1.26054534569688 | erot = 1.37090045943945 | epot = -11.7647949188328 | etot = -9.1333491136965 +764000 ekin = 1.27353435439888 | erot = 1.35887199086076 | epot = -11.7657554590522 | etot = -9.13334911379256 +765000 ekin = 1.29496682599825 | erot = 1.35616457697877 | epot = -11.7844805169708 | etot = -9.13334911399382 +766000 ekin = 1.32454629042115 | erot = 1.35977679502513 | epot = -11.8176721997104 | etot = -9.13334911426407 +767000 ekin = 1.36163954271771 | erot = 1.36618632223442 | epot = -11.861174979508 | etot = -9.13334911455588 +768000 ekin = 1.40531019892517 | erot = 1.37181010082903 | epot = -11.9104694145842 | etot = -9.13334911482995 +769000 ekin = 1.4544651286899 | erot = 1.37353498050634 | epot = -11.9613492242376 | etot = -9.1333491150414 +770000 ekin = 1.50793050152265 | erot = 1.36921125649153 | epot = -12.0104908732514 | etot = -9.1333491152372 +771000 ekin = 1.56389616693309 | erot = 1.35775090660432 | epot = -12.0549961887964 | etot = -9.13334911525901 +772000 ekin = 1.62113703504511 | erot = 1.3397032350436 | epot = -12.0941893852785 | etot = -9.13334911518981 +773000 ekin = 1.67872851569553 | erot = 1.31702982988342 | epot = -12.1291074606422 | etot = -9.13334911506325 +774000 ekin = 1.7356925710885 | erot = 1.29264163249809 | epot = -12.1616833185099 | etot = -9.13334911492332 +775000 ekin = 1.79085656133578 | erot = 1.26988000051448 | epot = -12.1940856766627 | etot = -9.13334911481246 +776000 ekin = 1.84276100468205 | erot = 1.25197534037568 | epot = -12.2280854598173 | etot = -9.13334911475961 +777000 ekin = 1.88967118603722 | erot = 1.24159765891101 | epot = -12.2646179597212 | etot = -9.13334911477299 +778000 ekin = 1.92971622260643 | erot = 1.24057583214232 | epot = -12.3036411695905 | etot = -9.1333491148417 +779000 ekin = 1.96113164254841 | erot = 1.24980912493202 | epot = -12.3442898824219 | etot = -9.13334911494147 +780000 ekin = 1.98254203386216 | erot = 1.26932045666817 | epot = -12.385211605575 | etot = -9.13334911504462 +781000 ekin = 1.99321406405672 | erot = 1.29840823518498 | epot = -12.4249714143722 | etot = -9.13334911513049 +782000 ekin = 1.99321095940753 | erot = 1.33580885492049 | epot = -12.4623689295169 | etot = -9.13334911518889 +783000 ekin = 1.98342491293452 | erot = 1.37983642298362 | epot = -12.4966104511367 | etot = -9.13334911521853 +784000 ekin = 1.96551238429987 | erot = 1.42849371621254 | epot = -12.5273552156832 | etot = -9.1333491151708 +785000 ekin = 1.94195910112018 | erot = 1.47961348821827 | epot = -12.5549217045005 | etot = -9.1333491151621 +786000 ekin = 1.91549982326101 | erot = 1.53087711626749 | epot = -12.5797260546654 | etot = -9.13334911513693 +787000 ekin = 1.88902915933146 | erot = 1.57997565975786 | epot = -12.6023539341832 | etot = -9.13334911509392 +788000 ekin = 1.86553746554079 | erot = 1.62478646025308 | epot = -12.6236730408322 | etot = -9.13334911503829 +789000 ekin = 1.84793067284234 | erot = 1.66350572426619 | epot = -12.6447855120735 | etot = -9.13334911496502 +790000 ekin = 1.83884831412187 | erot = 1.69477325871876 | epot = -12.6669706877359 | etot = -9.13334911489531 +791000 ekin = 1.84038435201513 | erot = 1.71768127848726 | epot = -12.6914147453586 | etot = -9.13334911485621 +792000 ekin = 1.85374621231265 | erot = 1.73169683790606 | epot = -12.7187921650974 | etot = -9.13334911487869 +793000 ekin = 1.87892178729741 | erot = 1.73653576924417 | epot = -12.7488066715284 | etot = -9.13334911498679 +794000 ekin = 1.91440510045496 | erot = 1.73204169928189 | epot = -12.7797959149166 | etot = -9.13334911517973 +795000 ekin = 1.95726697872503 | erot = 1.71818976217653 | epot = -12.8088058563231 | etot = -9.13334911542157 +796000 ekin = 2.0036085177973 | erot = 1.6952533545941 | epot = -12.8322109880401 | etot = -9.13334911564871 +797000 ekin = 2.04914358120449 | erot = 1.66405946742086 | epot = -12.8465521644162 | etot = -9.13334911579087 +798000 ekin = 2.08995546227467 | erot = 1.62623745952773 | epot = -12.849542037606 | etot = -9.13334911580362 +799000 ekin = 2.12309292251187 | erot = 1.58427028116486 | epot = -12.8407123193644 | etot = -9.13334911568768 +800000 ekin = 2.14682990847441 | erot = 1.5412613855955 | epot = -12.8214404095528 | etot = -9.13334911548289 +801000 ekin = 2.16058282772631 | erot = 1.50048202047263 | epot = -12.7944139634459 | etot = -9.13334911524694 +802000 ekin = 2.16461511109248 | erot = 1.46486615503018 | epot = -12.7628303811541 | etot = -9.13334911503146 +803000 ekin = 2.15969104316299 | erot = 1.436613354422 | epot = -12.7296535124545 | etot = -9.13334911486954 +804000 ekin = 2.14679128687703 | erot = 1.41698988508254 | epot = -12.6971302867198 | etot = -9.1333491147602 +805000 ekin = 2.12692065943749 | erot = 1.40638520514779 | epot = -12.6666549793107 | etot = -9.1333491147254 +806000 ekin = 2.10099028263278 | erot = 1.40422932574972 | epot = -12.6385687231443 | etot = -9.1333491147618 +807000 ekin = 2.06982763841615 | erot = 1.40909451158558 | epot = -12.612271264841 | etot = -9.13334911483923 +808000 ekin = 2.03419092297578 | erot = 1.41919422166642 | epot = -12.5867342595721 | etot = -9.13334911492987 +809000 ekin = 1.99478586655788 | erot = 1.43238858340864 | epot = -12.5605235650204 | etot = -9.13334911505391 +810000 ekin = 1.95230744546468 | erot = 1.44625258192789 | epot = -12.531909142569 | etot = -9.13334911517639 +811000 ekin = 1.90747094188594 | erot = 1.45847148723389 | epot = -12.4992915444039 | etot = -9.13334911528412 +812000 ekin = 1.86102893102468 | erot = 1.46703963548491 | epot = -12.461417681874 | etot = -9.13334911536441 +813000 ekin = 1.81416432243396 | erot = 1.47049868907499 | epot = -12.4180121266462 | etot = -9.13334911513727 +814000 ekin = 1.76902926167497 | erot = 1.46826739311181 | epot = -12.3706457700733 | etot = -9.13334911528648 +815000 ekin = 1.71533069952261 | erot = 1.45797598424312 | epot = -12.3066557947912 | etot = -9.13334911102542 +816000 ekin = 1.68468183703031 | erot = 1.4393594201938 | epot = -12.2573903676328 | etot = -9.13334911040871 +817000 ekin = 1.67569540451555 | erot = 1.4202275919316 | epot = -12.2292721045969 | etot = -9.1333491081497 +818000 ekin = 1.65431804078353 | erot = 1.40071144600215 | epot = -12.1883785945476 | etot = -9.13334910776196 +819000 ekin = 1.63740188371294 | erot = 1.38256931717014 | epot = -12.1533203082699 | etot = -9.13334910738683 +820000 ekin = 1.62512170450313 | erot = 1.36928168853244 | epot = -12.1277525000606 | etot = -9.13334910702506 +821000 ekin = 1.61915909097285 | erot = 1.36404110716291 | epot = -12.1165493048444 | etot = -9.13334910670864 +822000 ekin = 1.6217234397592 | erot = 1.36925913748176 | epot = -12.1243316837597 | etot = -9.13334910651875 +823000 ekin = 1.63427494812447 | erot = 1.38616632191162 | epot = -12.1537903765462 | etot = -9.13334910651009 +824000 ekin = 1.6569838261775 | erot = 1.41459711185629 | epot = -12.2049300447278 | etot = -9.13334910669403 +825000 ekin = 1.68854753273286 | erot = 1.45301631841967 | epot = -12.274912958192 | etot = -9.13334910703944 +826000 ekin = 1.72638863495672 | erot = 1.49875661579725 | epot = -12.3584943582431 | etot = -9.13334910748916 +827000 ekin = 1.76710423380397 | erot = 1.54839439234335 | epot = -12.4488477341246 | etot = -9.13334910797724 +828000 ekin = 1.80698482333775 | erot = 1.59818184901415 | epot = -12.5385157807975 | etot = -9.13334910844559 +829000 ekin = 1.84246939970021 | erot = 1.64447465718115 | epot = -12.6202931657278 | etot = -9.13334910884642 +830000 ekin = 1.87048980343534 | erot = 1.6841293343913 | epot = -12.6879682469682 | etot = -9.1333491091416 +831000 ekin = 1.88871335828166 | erot = 1.71486645418171 | epot = -12.7369289217645 | etot = -9.13334910930117 +832000 ekin = 1.89569916792162 | erot = 1.73558694752007 | epot = -12.7646352247477 | etot = -9.13334910930601 +833000 ekin = 1.89096344935954 | erot = 1.74659447552026 | epot = -12.7709070340352 | etot = -9.13334910915537 +834000 ekin = 1.87493429545157 | erot = 1.74964392180517 | epot = -12.7579273261474 | etot = -9.13334910889062 +835000 ekin = 1.84878280514366 | erot = 1.74762027308112 | epot = -12.7297521867504 | etot = -9.13334910852562 +836000 ekin = 1.81414476909689 | erot = 1.74421722088709 | epot = -12.6917110981255 | etot = -9.13334910814155 +837000 ekin = 1.77277875467446 | erot = 1.74335285139409 | epot = -12.6494807138737 | etot = -9.13334910780514 +838000 ekin = 1.72624445531579 | erot = 1.74841404792436 | epot = -12.608007610808 | etot = -9.13334910756784 +839000 ekin = 1.67568816110983 | erot = 1.76165550554219 | epot = -12.5706927741085 | etot = -9.13334910745645 +840000 ekin = 1.62179135099634 | erot = 1.78387657045585 | epot = -12.5390170289096 | etot = -9.13334910745744 +841000 ekin = 1.56488441151472 | erot = 1.81456573942431 | epot = -12.5127992584783 | etot = -9.13334910753923 +842000 ekin = 1.50517399563221 | erot = 1.8520564586452 | epot = -12.490579561976 | etot = -9.13334910769857 +843000 ekin = 1.44300548284182 | erot = 1.89358112521869 | epot = -12.4699357158682 | etot = -9.1333491078077 +844000 ekin = 1.37906620631093 | erot = 1.93639685185858 | epot = -12.4488121660417 | etot = -9.13334910787217 +845000 ekin = 1.31446352833354 | erot = 1.97812996435952 | epot = -12.4259426005654 | etot = -9.13334910787236 +846000 ekin = 1.25068692329396 | erot = 2.01700234953182 | epot = -12.4010383806301 | etot = -9.13334910780431 +847000 ekin = 1.18947724707884 | erot = 2.05204320491269 | epot = -12.374869559668 | etot = -9.13334910767643 +848000 ekin = 1.13265732504607 | erot = 2.0831473327768 | epot = -12.3491537653283 | etot = -9.13334910750544 +849000 ekin = 1.0819765776984 | erot = 2.11099249694196 | epot = -12.326318181951 | etot = -9.13334910731063 +850000 ekin = 1.03899924537856 | erot = 2.13684654284089 | epot = -12.3091948953332 | etot = -9.13334910711374 +851000 ekin = 1.00503792489494 | erot = 2.16230618698725 | epot = -12.3006932188177 | etot = -9.13334910693551 +852000 ekin = 0.981116857869898 | erot = 2.18901371772944 | epot = -12.303479682393 | etot = -9.13334910679369 +853000 ekin = 0.967947652221222 | erot = 2.21839549971848 | epot = -12.3196922586439 | etot = -9.13334910670417 +854000 ekin = 0.965908910686802 | erot = 2.25145766400248 | epot = -12.3507156813638 | etot = -9.13334910667455 +855000 ekin = 0.975031148290994 | erot = 2.28866143867577 | epot = -12.3970416936738 | etot = -9.13334910670709 +856000 ekin = 0.994993726116945 | erot = 2.32988587265759 | epot = -12.4582287055722 | etot = -9.13334910679762 +857000 ekin = 1.02514000045915 | erot = 2.37447147763714 | epot = -12.5329605850328 | etot = -9.13334910693653 +858000 ekin = 1.06451194043047 | erot = 2.42132581263365 | epot = -12.6191868601752 | etot = -9.13334910711109 +859000 ekin = 1.11189872921075 | erot = 2.46906217646551 | epot = -12.714310012985 | etot = -9.1333491073087 +860000 ekin = 1.16588800432665 | erot = 2.51613734357055 | epot = -12.8153744554171 | etot = -9.13334910751989 +861000 ekin = 1.22490604809667 | erot = 2.56095681693176 | epot = -12.9192119727686 | etot = -9.13334910774017 +862000 ekin = 1.28723632580447 | erot = 2.60192847236029 | epot = -13.022513906136 | etot = -9.13334910797121 +863000 ekin = 1.35101431938041 | erot = 2.63746581474908 | epot = -13.1218292423466 | etot = -9.13334910821708 +864000 ekin = 1.41420820518429 | erot = 2.66596355874352 | epot = -13.2135208724088 | etot = -9.13334910848103 +865000 ekin = 1.47460562928546 | erot = 2.68578195464374 | epot = -13.2937366926903 | etot = -9.13334910876114 +866000 ekin = 1.5298330372055 | erot = 2.69527584727798 | epot = -13.3584579935299 | etot = -9.13334910904638 +867000 ekin = 1.57743376516636 | erot = 2.69288933097043 | epot = -13.4036722054528 | etot = -9.13334910931604 +868000 ekin = 1.61502389037206 | erot = 2.67731200501669 | epot = -13.4256850049295 | etot = -9.13334910954074 +869000 ekin = 1.64053051308178 | erot = 2.64766625528912 | epot = -13.421545878058 | etot = -9.13334910968713 +870000 ekin = 1.65249590025136 | erot = 2.60367561917437 | epot = -13.38952062915 | etot = -9.13334910972428 +871000 ekin = 1.65040511754078 | erot = 2.54576053415582 | epot = -13.329514761328 | etot = -9.1333491096314 +872000 ekin = 1.63497077371293 | erot = 2.47502461264468 | epot = -13.2433444957612 | etot = -9.13334910940362 +873000 ekin = 1.6082955108688 | erot = 2.39312864672026 | epot = -13.1347732666444 | etot = -9.13334910905533 +874000 ekin = 1.57383856498408 | erot = 2.30208675137097 | epot = -13.0092744249747 | etot = -9.13334910861963 +875000 ekin = 1.53613967513203 | erot = 2.20404109165622 | epot = -12.8735298749335 | etot = -9.13334910814528 +876000 ekin = 1.50030007472214 | erot = 2.10106901469196 | epot = -12.7347181971036 | etot = -9.13334910768948 +877000 ekin = 1.47128183650777 | erot = 1.99505592487523 | epot = -12.5996868686917 | etot = -9.13334910730873 +878000 ekin = 1.45315269235532 | erot = 1.88764504254126 | epot = -12.4741468419429 | etot = -9.13334910704632 +879000 ekin = 1.44845009593015 | erot = 1.78026193725074 | epot = -12.3620611401013 | etot = -9.13334910692044 +880000 ekin = 1.4578339719455 | erot = 1.67420503622086 | epot = -12.2653881150852 | etot = -9.13334910691887 +881000 ekin = 1.48012455416734 | erot = 1.57078382964406 | epot = -12.184257490814 | etot = -9.13334910700256 +882000 ekin = 1.51270015736882 | erot = 1.47147015192399 | epot = -12.1175194164123 | etot = -9.13334910711945 +883000 ekin = 1.5521156829147 | erot = 1.37801244882999 | epot = -12.0634772389667 | etot = -9.13334910722205 +884000 ekin = 1.59475301549298 | erot = 1.29246300162939 | epot = -12.0205651244028 | etot = -9.13334910728044 +885000 ekin = 1.63734681491783 | erot = 1.21709221485172 | epot = -11.9877881370549 | etot = -9.13334910728538 +886000 ekin = 1.67731211299644 | erot = 1.15420415260496 | epot = -11.9648653728463 | etot = -9.13334910724494 +887000 ekin = 1.71288068345002 | erot = 1.10590165063891 | epot = -11.9521314412646 | etot = -9.13334910717564 +888000 ekin = 1.74309500656368 | erot = 1.07385834531183 | epot = -11.9503024589727 | etot = -9.13334910709715 +889000 ekin = 1.76770969090686 | erot = 1.05913784424623 | epot = -11.9601966421816 | etot = -9.13334910702852 +890000 ekin = 1.7870324099566 | erot = 1.06207375035493 | epot = -11.9824552673 | etot = -9.13334910698845 +891000 ekin = 1.80172329224281 | erot = 1.08220747466598 | epot = -12.0172798739023 | etot = -9.13334910699346 +892000 ekin = 1.81257293682221 | erot = 1.1182805801851 | epot = -12.064202624064 | etot = -9.13334910705668 +893000 ekin = 1.82028982711125 | erot = 1.1682876962526 | epot = -12.1219266305453 | etot = -9.13334910718146 +894000 ekin = 1.82533649727985 | erot = 1.22960280171713 | epot = -12.1882884063585 | etot = -9.13334910736153 +895000 ekin = 1.82785071659378 | erot = 1.29918775471206 | epot = -12.2603875788826 | etot = -9.13334910757676 +896000 ekin = 1.82766966747854 | erot = 1.37387583336296 | epot = -12.334894608639 | etot = -9.13334910779752 +897000 ekin = 1.82444603808238 | erot = 1.45069893543995 | epot = -12.4084940815129 | etot = -9.13334910799056 +898000 ekin = 1.81781661005979 | erot = 1.52720356356028 | epot = -12.4783692817479 | etot = -9.1333491081278 +899000 ekin = 1.80756915109739 | erot = 1.60168843028089 | epot = -12.5426066895719 | etot = -9.1333491081936 +900000 ekin = 1.79375843956086 | erot = 1.67330364930568 | epot = -12.6004111970559 | etot = -9.13334910818937 +901000 ekin = 1.77674318476137 | erot = 1.74197941464808 | epot = -12.652071707542 | etot = -9.13334910813253 +902000 ekin = 1.75714245728773 | erot = 1.80819394407498 | epot = -12.6986855094148 | etot = -9.13334910805206 +903000 ekin = 1.73573344441431 | erot = 1.87263325990667 | epot = -12.741715812301 | etot = -9.13334910798001 +904000 ekin = 1.7133262590842 | erot = 1.93582474192346 | epot = -12.7825001089509 | etot = -9.13334910794324 +905000 ekin = 1.69065428570201 | erot = 1.9978324843968 | epot = -12.8218358780553 | etot = -9.13334910795651 +906000 ekin = 1.66831072855916 | erot = 2.05808381417767 | epot = -12.8597436507574 | etot = -9.13334910802061 +907000 ekin = 1.64674588303716 | erot = 2.11535919821792 | epot = -12.8954541893759 | etot = -9.13334910812081 +908000 ekin = 1.62631907113886 | erot = 2.16793324010528 | epot = -12.9276014194796 | etot = -9.13334910823546 +909000 ekin = 1.60738004100335 | erot = 2.2138158198134 | epot = -12.9545449691584 | etot = -9.13334910834161 +910000 ekin = 1.5903440249144 | erot = 2.25102295599297 | epot = -12.9747160893297 | etot = -9.13334910842234 +911000 ekin = 1.57572782711049 | erot = 2.27781488081455 | epot = -12.9868918163941 | etot = -9.13334910846902 +912000 ekin = 1.56413054683393 | erot = 2.29287003003197 | epot = -12.990349685346 | etot = -9.13334910848011 +913000 ekin = 1.55616398737689 | erot = 2.2953998333346 | epot = -12.9849129291698 | etot = -9.13334910845829 +914000 ekin = 1.55235379274254 | erot = 2.28522760386261 | epot = -12.970930505012 | etot = -9.13334910840683 +915000 ekin = 1.5530363607569 | erot = 2.2628450869647 | epot = -12.9492305560514 | etot = -9.13334910832976 +916000 ekin = 1.55827003373003 | erot = 2.22943339360228 | epot = -12.9210525355656 | etot = -9.13334910823328 +917000 ekin = 1.56776924055464 | erot = 2.18681551598354 | epot = -12.8879338646662 | etot = -9.13334910812807 +918000 ekin = 1.58086450735197 | erot = 2.13731406706442 | epot = -12.851527682446 | etot = -9.13334910802957 +919000 ekin = 1.59649190921053 | erot = 2.0835190789399 | epot = -12.8133600961043 | etot = -9.13334910795384 +920000 ekin = 1.61321892883084 | erot = 2.02800735916847 | epot = -12.7745753959125 | etot = -9.1333491079132 +921000 ekin = 1.62931395437238 | erot = 1.97307497751136 | epot = -12.7357380397975 | etot = -9.13334910791373 +922000 ekin = 1.6428610474625 | erot = 1.92053870341511 | epot = -12.6967488588289 | etot = -9.1333491079513 +923000 ekin = 1.65191234390675 | erot = 1.87163759208757 | epot = -12.6568990440089 | etot = -9.13334910801458 +924000 ekin = 1.65466206201082 | erot = 1.82703710614041 | epot = -12.6150482762383 | etot = -9.1333491080871 +925000 ekin = 1.64962158355934 | erot = 1.78691680129246 | epot = -12.5698874930024 | etot = -9.13334910815058 +926000 ekin = 1.63577435705778 | erot = 1.75111283231488 | epot = -12.5202362975603 | etot = -9.13334910818759 +927000 ekin = 1.61269412580857 | erot = 1.71928618608573 | epot = -12.4653294200782 | etot = -9.13334910818394 +928000 ekin = 1.58061327338292 | erot = 1.69109387513529 | epot = -12.4050562566482 | etot = -9.13334910813002 +929000 ekin = 1.54043465718479 | erot = 1.66634444994143 | epot = -12.3401282151476 | etot = -9.13334910802139 +930000 ekin = 1.49368612296849 | erot = 1.64511875929677 | epot = -12.2721539901256 | etot = -9.13334910786036 +931000 ekin = 1.44242020035617 | erot = 1.62783092394369 | epot = -12.2036002319582 | etot = -9.13334910765832 +932000 ekin = 1.38906420477875 | erot = 1.61520048768176 | epot = -12.1376137998968 | etot = -9.13334910743626 +933000 ekin = 1.33622958396202 | erot = 1.60811568410273 | epot = -12.0776943752882 | etot = -9.1333491072235 +934000 ekin = 1.28649486983171 | erot = 1.60739378972841 | epot = -12.0272377666154 | etot = -9.13334910705533 +935000 ekin = 1.24218246525754 | erot = 1.61347919083366 | epot = -11.9890107630562 | etot = -9.13334910696505 +936000 ekin = 1.20515312898325 | erot = 1.62614770365923 | epot = -11.9646499396204 | etot = -9.1333491069779 +937000 ekin = 1.17664231217296 | erot = 1.64429583354639 | epot = -11.9542872528248 | etot = -9.13334910710542 +938000 ekin = 1.15716006421498 | erot = 1.66588444175068 | epot = -11.956393613306 | etot = -9.13334910734034 +939000 ekin = 1.14647171712104 | erot = 1.68810326831473 | epot = -11.9679240930833 | etot = -9.13334910764757 +940000 ekin = 1.14367004082417 | erot = 1.70771457433394 | epot = -11.984733723155 | etot = -9.13334910799694 +941000 ekin = 1.14733884564608 | erot = 1.72149292699552 | epot = -12.0021808809642 | etot = -9.13334910832257 +942000 ekin = 1.15580134681802 | erot = 1.72687300439696 | epot = -12.016023459778 | etot = -9.133349108563 +943000 ekin = 1.16743729514705 | erot = 1.7224993662481 | epot = -12.0232857700608 | etot = -9.13334910866566 +944000 ekin = 1.18103106475781 | erot = 1.70858712463103 | epot = -12.0229672979907 | etot = -9.13334910860188 +945000 ekin = 1.19606804454874 | erot = 1.68696892705953 | epot = -12.0163860799918 | etot = -9.13334910838354 +946000 ekin = 1.21284058110413 | erot = 1.66075870248247 | epot = -12.0069483916594 | etot = -9.13334910807277 +947000 ekin = 1.23222210573009 | erot = 1.63367011138546 | epot = -11.9992413248872 | etot = -9.13334910777163 +948000 ekin = 1.25509690715666 | erot = 1.60916358071022 | epot = -11.9976095954539 | etot = -9.13334910758698 +949000 ekin = 1.28167104220759 | erot = 1.58969080393156 | epot = -12.0047109537196 | etot = -9.13334910758041 +950000 ekin = 1.31105510037976 | erot = 1.57628415674081 | epot = -12.0206883648589 | etot = -9.13334910773835 +951000 ekin = 1.34140314928361 | erot = 1.56859135849568 | epot = -12.0433436157626 | etot = -9.13334910798332 +952000 ekin = 1.37054117668508 | erot = 1.56526000759192 | epot = -12.069150292499 | etot = -9.13334910822196 +953000 ekin = 1.39670348101218 | erot = 1.56444621742546 | epot = -12.0944988068303 | etot = -9.1333491083927 +954000 ekin = 1.41897529237445 | erot = 1.56423287015234 | epot = -12.1165572710095 | etot = -9.13334910848276 +955000 ekin = 1.43729048069951 | erot = 1.56287479953571 | epot = -12.1335143887474 | etot = -9.13334910851214 +956000 ekin = 1.45211066332091 | erot = 1.55892938548475 | epot = -12.1443891573122 | etot = -9.13334910850651 +957000 ekin = 1.4640219062269 | erot = 1.55132217597068 | epot = -12.1486931906817 | etot = -9.13334910848408 +958000 ekin = 1.47342593725198 | erot = 1.53954965712689 | epot = -12.1463247028157 | etot = -9.13334910843678 +959000 ekin = 1.48038578494589 | erot = 1.52394133602205 | epot = -12.1376762293279 | etot = -9.13334910835997 +960000 ekin = 1.48460604033859 | erot = 1.50575363437883 | epot = -12.1237087829637 | etot = -9.13334910824631 +961000 ekin = 1.4854997593599 | erot = 1.48721075412849 | epot = -12.1060596215818 | etot = -9.13334910809345 +962000 ekin = 1.48229853496357 | erot = 1.47141202583616 | epot = -12.0870596687072 | etot = -9.13334910790745 +963000 ekin = 1.47417603272179 | erot = 1.46210240867471 | epot = -12.0696275490992 | etot = -9.13334910770273 +964000 ekin = 1.46036644525135 | erot = 1.46332191688904 | epot = -12.057037469638 | etot = -9.13334910749761 +965000 ekin = 1.4402666218216 | erot = 1.47896324786175 | epot = -12.0525789770021 | etot = -9.13334910731876 +966000 ekin = 1.41351583400846 | erot = 1.51227943251394 | epot = -12.0591443737143 | etot = -9.13334910719188 +967000 ekin = 1.38005134112547 | erot = 1.56539665062183 | epot = -12.0787970988885 | etot = -9.13334910714117 +968000 ekin = 1.34025482725015 | erot = 1.63885686276797 | epot = -12.1124607971955 | etot = -9.13334910717734 +969000 ekin = 1.29476921982091 | erot = 1.73132793710158 | epot = -12.1594462642466 | etot = -9.13334910732407 +970000 ekin = 1.24442005393454 | erot = 1.8397252071199 | epot = -12.2174943685955 | etot = -9.13334910754106 +971000 ekin = 1.19046696427949 | erot = 1.9594309140889 | epot = -12.2832469861657 | etot = -9.13334910779734 +972000 ekin = 1.13463097114298 | erot = 2.08475088502088 | epot = -12.3527309642144 | etot = -9.13334910805052 +973000 ekin = 1.07911059568441 | erot = 2.20953944501593 | epot = -12.4219991489594 | etot = -9.13334910825907 +974000 ekin = 1.02657367042055 | erot = 2.32774347839927 | epot = -12.4876662572453 | etot = -9.13334910842543 +975000 ekin = 0.979977932772385 | erot = 2.43392801404127 | epot = -12.5472550553015 | etot = -9.13334910848787 +976000 ekin = 0.942304887104193 | erot = 2.52399013955623 | epot = -12.5996441351349 | etot = -9.13334910847449 +977000 ekin = 0.916335295710406 | erot = 2.59517570124227 | epot = -12.6448601053644 | etot = -9.13334910841174 +978000 ekin = 0.90431642289583 | erot = 2.64601698757986 | epot = -12.6836825188087 | etot = -9.13334910833299 +979000 ekin = 0.907654941512796 | erot = 2.67612704046034 | epot = -12.7171310902433 | etot = -9.13334910827012 +980000 ekin = 0.926700183439719 | erot = 2.68592744664337 | epot = -12.7459767383288 | etot = -9.1333491082457 +981000 ekin = 0.960659745242588 | erot = 2.67638285527906 | epot = -12.7703917087896 | etot = -9.13334910826798 +982000 ekin = 1.00766017971421 | erot = 2.64879736701492 | epot = -12.7898066550609 | etot = -9.13334910833177 +983000 ekin = 1.06493892794264 | erot = 2.60470505316782 | epot = -12.802993089529 | etot = -9.13334910841856 +984000 ekin = 1.12913508942066 | erot = 2.54586103456236 | epot = -12.8083452324842 | etot = -9.13334910850118 +985000 ekin = 1.19663599745497 | erot = 2.47431116852831 | epot = -12.8042962745336 | etot = -9.13334910855034 +986000 ekin = 1.26393164267455 | erot = 2.39249159639475 | epot = -12.7897723476103 | etot = -9.13334910854103 +987000 ekin = 1.32792910235941 | erot = 2.30329384118403 | epot = -12.7645720520038 | etot = -9.13334910846032 +988000 ekin = 1.38618594051163 | erot = 2.21003704542525 | epot = -12.7295720942475 | etot = -9.13334910831058 +989000 ekin = 1.43703663164537 | erot = 2.11631776637245 | epot = -12.6867035061266 | etot = -9.13334910810878 +990000 ekin = 1.47960743025451 | erot = 2.02574976477645 | epot = -12.6387063029132 | etot = -9.1333491078822 +991000 ekin = 1.51373724651808 | erot = 1.94164272478242 | epot = -12.5887290789621 | etot = -9.13334910766159 +992000 ekin = 1.53983818591944 | erot = 1.86668512517351 | epot = -12.5398724185674 | etot = -9.13334910747449 +993000 ekin = 1.5587349067319 | erot = 1.80268982006318 | epot = -12.4947738341354 | etot = -9.13334910734036 +994000 ekin = 1.5715165151441 | erot = 1.75043914207065 | epot = -12.4553047644837 | etot = -9.13334910726898 +995000 ekin = 1.5794217343562 | erot = 1.7096407947002 | epot = -12.4224116363175 | etot = -9.13334910726107 +996000 ekin = 1.58376261672286 | erot = 1.67898574513777 | epot = -12.3960974691702 | etot = -9.13334910730955 +997000 ekin = 1.58587878575187 | erot = 1.65629050261344 | epot = -12.375518395768 | etot = -9.13334910740269 +998000 ekin = 1.58710748471221 | erot = 1.63870906511927 | epot = -12.3591656573558 | etot = -9.13334910752431 +999000 ekin = 1.58875603199319 | erot = 1.62299637539262 | epot = -12.3451015150442 | etot = -9.13334910765843 +1000000 ekin = 1.59207001214972 | erot = 1.60581739808396 | epot = -12.3312365180166 | etot = -9.13334910778296 + 1000000 0.11793111 -1.2674127 0.034288999 -1.0739167 -1.3883882e-05 64000 +Loop time of 15.7069 on 1 procs for 1000000 steps with 10 atoms + +Performance: 55007.553 tau/day, 63666.149 timesteps/s +99.7% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 12.948 | 12.948 | 12.948 | 0.0 | 82.43 +Bond | 0.58409 | 0.58409 | 0.58409 | 0.0 | 3.72 +Neigh | 0.016199 | 0.016199 | 0.016199 | 0.0 | 0.10 +Comm | 0.32752 | 0.32752 | 0.32752 | 0.0 | 2.09 +Output | 0.096494 | 0.096494 | 0.096494 | 0.0 | 0.61 +Modify | 1.4762 | 1.4762 | 1.4762 | 0.0 | 9.40 +Other | | 0.2584 | | | 1.65 + +Nlocal: 10.0000 ave 10 max 10 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0.00000 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 37.0000 ave 37 max 37 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 37 +Ave neighs/atom = 3.7000000 +Ave special neighs/atom = 3.6000000 +Neighbor list builds = 1000 +Dangerous builds = 0 + +write_data last_config.${number}.* nocoeff +write_data last_config.1.* nocoeff +System init for write_data ... +#write_restart last_config.${number}.* +Total wall time: 0:00:15 diff --git a/examples/PACKAGES/cgdna/examples/oxDNA/duplex1/log.2Jul21.duplex1.g++.4 b/examples/PACKAGES/cgdna/examples/oxDNA/duplex1/log.2Jul21.duplex1.g++.4 new file mode 100644 index 0000000000..3a44cb7943 --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/oxDNA/duplex1/log.2Jul21.duplex1.g++.4 @@ -0,0 +1,1171 @@ +LAMMPS (2 Jul 2021) +variable number equal 1 +variable ofreq equal 1000 +variable efreq equal 1000 +variable T equal 0.1 + +units lj + +dimension 3 + +newton on + +boundary p p p + +atom_style hybrid bond ellipsoid oxdna +WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (../atom_vec_hybrid.cpp:157) +atom_modify sort 0 1.0 + +# Pair interactions require lists of neighbours to be calculated +neighbor 2.0 bin +neigh_modify every 1 delay 0 check yes + +read_data data.duplex1 +Reading data file ... + orthogonal box = (-20.000000 -20.000000 -20.000000) to (20.000000 20.000000 20.000000) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 10 atoms + reading velocities ... + 10 velocities + scanning bonds ... + 1 = max bonds/atom + 10 ellipsoids + reading bonds ... + 8 bonds +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 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 = 0.001 seconds + read_data CPU = 0.005 seconds + +set atom * mass 3.1575 +Setting atom values ... + 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 +special_bonds lj 0 1 1 +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 1 1 + special bond factors coul: 0 0 0 + 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 = 0.000 seconds + +# 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 0.75 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 0.75 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/asphere +#fix 2 all langevin ${T} ${T} 2.5 457145 angmom 10 + +timestep 1e-5 + +#comm_style tiled +fix 3 all balance 1000 1.03 shift xyz 10 1.03 +comm_modify cutoff 3.8 + +compute quat all property/atom quatw quati quatj quatk + +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}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump out all custom 1000 out.${number}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump out all custom 1000 out.1.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump_modify out sort id +dump_modify out format line "%d %d %d %22.15le %22.15le %22.15le %d %d %d %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le" + +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 = 2.9560004 + ghost atom cutoff = 3.8 + binsize = 1.4780002, bins = 28 28 28 + 4 neighbor lists, perpetual/occasional/extra = 4 0 0 + (1) pair oxdna/excv, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard + (2) pair oxdna/hbond, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (3) pair oxdna/xstk, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (4) pair oxdna/coaxstk, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +0 ekin = 1.10853632272819 | erot = 2.81573649976629 | epot = -13.057621953437 | etot = -9.13334913094248 +Per MPI rank memory allocation (min/avg/max) = 8.855 | 8.861 | 8.867 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 0 0.082113802 -1.3488546 0.043092397 -1.1949086 -4.6816211e-05 64000 +1000 ekin = 1.08024346604046 | erot = 2.90873406534668 | epot = -13.1223266626202 | etot = -9.13334913123309 +2000 ekin = 1.05028450914436 | erot = 2.98006324808558 | epot = -13.1636968886591 | etot = -9.13334913142917 +3000 ekin = 1.01964458529397 | erot = 3.02592193798631 | epot = -13.1789156547658 | etot = -9.13334913148549 +4000 ekin = 0.989515033089522 | erot = 3.04428486059471 | epot = -13.1671490250723 | etot = -9.13334913138808 +5000 ekin = 0.961283929687805 | erot = 3.03510855539557 | epot = -13.1297416162282 | etot = -9.13334913114478 +6000 ekin = 0.936412193404224 | erot = 3.00022299571977 | epot = -13.0699843199583 | etot = -9.13334913083427 +7000 ekin = 0.916233699107934 | erot = 2.94277134440163 | epot = -12.9923541739966 | etot = -9.13334913048703 +8000 ekin = 0.901760662506231 | erot = 2.86671228744168 | epot = -12.9018220800865 | etot = -9.13334913013854 +9000 ekin = 0.893571390067841 | erot = 2.77649686780611 | epot = -12.8034173876806 | etot = -9.13334912980665 +10000 ekin = 0.89180568505681 | erot = 2.6768685500674 | epot = -12.7020233645916 | etot = -9.13334912946735 +11000 ekin = 0.896243557993558 | erot = 2.57266042063126 | epot = -12.6022531078195 | etot = -9.13334912919466 +12000 ekin = 0.906416039154792 | erot = 2.46827537271563 | epot = -12.5080405408348 | etot = -9.13334912896439 +13000 ekin = 0.921704091778471 | erot = 2.3676064547084 | epot = -12.4226596752788 | etot = -9.13334912879193 +14000 ekin = 0.941405275130066 | erot = 2.27374941641182 | epot = -12.3485038202329 | etot = -9.13334912869102 +15000 ekin = 0.964770892951772 | erot = 2.18876720165118 | epot = -12.2868872232636 | etot = -9.13334912866064 +16000 ekin = 0.991029016801091 | erot = 2.11380018376647 | epot = -12.2381783292305 | etot = -9.13334912866296 +17000 ekin = 1.01940907375713 | erot = 2.04893605182118 | epot = -12.2016942543555 | etot = -9.13334912877723 +18000 ekin = 1.04917923728266 | erot = 1.99335017578097 | epot = -12.1758785419805 | etot = -9.13334912891687 +19000 ekin = 1.07969247848164 | erot = 1.94569933362964 | epot = -12.1587409411761 | etot = -9.13334912906482 +20000 ekin = 1.11043268152285 | erot = 1.90411175657075 | epot = -12.1478935672812 | etot = -9.13334912918763 +21000 ekin = 1.14104909735581 | erot = 1.8669588297924 | epot = -12.1413570564147 | etot = -9.13334912926644 +22000 ekin = 1.17136821848097 | erot = 1.83313674901893 | epot = -12.137854096792 | etot = -9.13334912929212 +23000 ekin = 1.2013763409769 | erot = 1.80222523558974 | epot = -12.1369507058332 | etot = -9.13334912926651 +24000 ekin = 1.23117249622896 | erot = 1.77451266102185 | epot = -12.1390342864516 | etot = -9.13334912920075 +25000 ekin = 1.2608952664064 | erot = 1.75088411697588 | epot = -12.1451285124969 | etot = -9.13334912911462 +26000 ekin = 1.29063712254627 | erot = 1.732594283795 | epot = -12.1565805353676 | etot = -9.13334912902628 +27000 ekin = 1.32035987087023 | erot = 1.7211406167117 | epot = -12.174849616541 | etot = -9.13334912895908 +28000 ekin = 1.34980460658792 | erot = 1.71795709927852 | epot = -12.2011108348018 | etot = -9.13334912893532 +29000 ekin = 1.37841624051157 | erot = 1.72414013785738 | epot = -12.2359055073442 | etot = -9.13334912897525 +30000 ekin = 1.40529015727349 | erot = 1.74019656639667 | epot = -12.2788358527639 | etot = -9.13334912909375 +31000 ekin = 1.42915801743393 | erot = 1.7658325233695 | epot = -12.3283396701001 | etot = -9.1333491292967 +32000 ekin = 1.44843712560538 | erot = 1.79982181745342 | epot = -12.3816080726341 | etot = -9.13334912957529 +33000 ekin = 1.46136904668678 | erot = 1.84000474140074 | epot = -12.4347229179886 | etot = -9.13334912990108 +34000 ekin = 1.46625940785512 | erot = 1.88346459856618 | epot = -12.4830731366476 | etot = -9.1333491302263 +35000 ekin = 1.46179739484304 | erot = 1.92688889524938 | epot = -12.5220354205853 | etot = -9.1333491304929 +36000 ekin = 1.44738855724073 | erot = 1.96705754746494 | epot = -12.5477952353505 | etot = -9.13334913064482 +37000 ekin = 1.42340054468545 | erot = 2.00129614949923 | epot = -12.5580458249025 | etot = -9.13334913071784 +38000 ekin = 1.39122781542975 | erot = 2.02761655303761 | epot = -12.5521934990548 | etot = -9.13334913058741 +39000 ekin = 1.35313842096811 | erot = 2.04547852103599 | epot = -12.5319660723437 | etot = -9.1333491303396 +40000 ekin = 1.31193587699355 | erot = 2.05554364627555 | epot = -12.5008286533156 | etot = -9.13334913004651 +41000 ekin = 1.27054093924535 | erot = 2.05894429581367 | epot = -12.4628343648332 | etot = -9.13334912977421 +42000 ekin = 1.23161000992317 | erot = 2.05694893255704 | epot = -12.4219080720069 | etot = -9.13334912952669 +43000 ekin = 1.19723969759481 | erot = 2.05085758075655 | epot = -12.3814464076996 | etot = -9.13334912934824 +44000 ekin = 1.16880185863983 | erot = 2.04172238360625 | epot = -12.3438733714904 | etot = -9.13334912924435 +45000 ekin = 1.14690787175701 | erot = 2.03029950061771 | epot = -12.3105565015799 | etot = -9.13334912920518 +46000 ekin = 1.13147919636031 | erot = 2.01712256175374 | epot = -12.2819508873243 | etot = -9.13334912921025 +47000 ekin = 1.12189300492699 | erot = 2.00264798837259 | epot = -12.2578901225351 | etot = -9.13334912923553 +48000 ekin = 1.11716788112702 | erot = 1.98739120721197 | epot = -12.2379082176347 | etot = -9.13334912929566 +49000 ekin = 1.11615794795222 | erot = 1.9718736810838 | epot = -12.221380758335 | etot = -9.13334912929896 +50000 ekin = 1.11772326336371 | erot = 1.95708534394635 | epot = -12.2081577365827 | etot = -9.13334912927264 +51000 ekin = 1.12084924497847 | erot = 1.94437394210229 | epot = -12.1985723162998 | etot = -9.13334912921909 +52000 ekin = 1.12470549785224 | erot = 1.93529800314884 | epot = -12.1933526301511 | etot = -9.13334912915001 +53000 ekin = 1.12864556674948 | erot = 1.93145365271676 | epot = -12.1934483485499 | etot = -9.13334912908363 +54000 ekin = 1.1321611352306 | erot = 1.93430274875519 | epot = -12.1998130130122 | etot = -9.13334912902645 +55000 ekin = 1.13481106600207 | erot = 1.94490436967255 | epot = -12.2130645647024 | etot = -9.13334912902774 +56000 ekin = 1.1361434353579 | erot = 1.963618845908 | epot = -12.2331114103533 | etot = -9.13334912908738 +57000 ekin = 1.13563178311257 | erot = 1.99002978527258 | epot = -12.2590106975988 | etot = -9.13334912921363 +58000 ekin = 1.13263976908222 | erot = 2.02286978616508 | epot = -12.2888586846529 | etot = -9.13334912940556 +59000 ekin = 1.12642426113412 | erot = 2.06004413441716 | epot = -12.3198175252031 | etot = -9.13334912965185 +60000 ekin = 1.11618536041516 | erot = 2.09876774945551 | epot = -12.3483022398007 | etot = -9.13334912993006 +61000 ekin = 1.10116810417853 | erot = 2.13581434618271 | epot = -12.3703315805686 | etot = -9.13334913020733 +62000 ekin = 1.08081637521793 | erot = 2.16786879318301 | epot = -12.3820342988436 | etot = -9.13334913044262 +63000 ekin = 1.05497014428143 | erot = 2.19194503254432 | epot = -12.3802643074578 | etot = -9.13334913063208 +64000 ekin = 1.02408601603155 | erot = 2.20562384873124 | epot = -12.3630589954182 | etot = -9.13334913065538 +65000 ekin = 0.989434415807706 | erot = 2.20769180278651 | epot = -12.3304753491253 | etot = -9.13334913053111 +66000 ekin = 0.95319559356389 | erot = 2.19842250482622 | epot = -12.2849672286541 | etot = -9.13334913026396 +67000 ekin = 0.918366365968281 | erot = 2.17942400884176 | epot = -12.2311395047051 | etot = -9.13334912989503 +68000 ekin = 0.888467814666307 | erot = 2.15321364358195 | epot = -12.1750305877204 | etot = -9.13334912947213 +69000 ekin = 0.867150037001672 | erot = 2.12288633704368 | epot = -12.1233855031211 | etot = -9.13334912907575 +70000 ekin = 0.857579951604792 | erot = 2.09151913845146 | epot = -12.0824482188433 | etot = -9.13334912878707 +71000 ekin = 0.861815425267495 | erot = 2.06157004239555 | epot = -12.0567345963621 | etot = -9.13334912869911 +72000 ekin = 0.880191815685466 | erot = 2.03435275439356 | epot = -12.0478936988734 | etot = -9.13334912879439 +73000 ekin = 0.911201453876645 | erot = 2.00982694750392 | epot = -12.0543775304381 | etot = -9.13334912905759 +74000 ekin = 0.951849895585073 | erot = 1.98685418272615 | epot = -12.0720532077348 | etot = -9.13334912942353 +75000 ekin = 0.998151008641159 | erot = 1.96362530027592 | epot = -12.0951254387265 | etot = -9.13334912980946 +76000 ekin = 1.04581734271582 | erot = 1.93821700241342 | epot = -12.1173834752671 | etot = -9.13334913013786 +77000 ekin = 1.09091996835692 | erot = 1.90910715282271 | epot = -12.1333762515352 | etot = -9.1333491303556 +78000 ekin = 1.13037631927904 | erot = 1.87551578135369 | epot = -12.139241231075 | etot = -9.1333491304423 +79000 ekin = 1.16219588597769 | erot = 1.83750580183243 | epot = -12.1330508182182 | etot = -9.1333491304081 +80000 ekin = 1.18548972632214 | erot = 1.79585942669971 | epot = -12.1146982833061 | etot = -9.13334913028424 +81000 ekin = 1.20030605718935 | erot = 1.7518136593973 | epot = -12.0854688466955 | etot = -9.13334913010885 +82000 ekin = 1.20737786492175 | erot = 1.70676694760203 | epot = -12.0474939424388 | etot = -9.13334912991501 +83000 ekin = 1.2078605140205 | erot = 1.66205278152614 | epot = -12.0032624252715 | etot = -9.13334912972487 +84000 ekin = 1.20310991572453 | erot = 1.61882913247303 | epot = -11.9552881777459 | etot = -9.13334912954831 +85000 ekin = 1.19452073297141 | erot = 1.57808043002402 | epot = -11.9059502923817 | etot = -9.13334912938628 +86000 ekin = 1.18342100682534 | erot = 1.54069268896221 | epot = -11.8574628250233 | etot = -9.13334912923578 +87000 ekin = 1.17100858957321 | erot = 1.50755090689503 | epot = -11.8119086255615 | etot = -9.13334912909331 +88000 ekin = 1.1583137755166 | erot = 1.47961680456705 | epot = -11.7712797090415 | etot = -9.13334912895786 +89000 ekin = 1.1461768281738 | erot = 1.45796378128877 | epot = -11.7374897382936 | etot = -9.13334912883104 +90000 ekin = 1.13523447969403 | erot = 1.44376438030011 | epot = -11.7123479887108 | etot = -9.13334912871663 +91000 ekin = 1.12591345720535 | erot = 1.43823772500934 | epot = -11.6975003108346 | etot = -9.13334912861991 +92000 ekin = 1.11843099489273 | erot = 1.44256930748506 | epot = -11.6943494309245 | etot = -9.1333491285467 +93000 ekin = 1.11280329634805 | erot = 1.45781524814475 | epot = -11.7039676729953 | etot = -9.13334912850246 +94000 ekin = 1.10886209127331 | erot = 1.48480045701869 | epot = -11.7270116767843 | etot = -9.13334912849234 +95000 ekin = 1.10627886010333 | erot = 1.5239622064754 | epot = -11.7635901951108 | etot = -9.13334912853206 +96000 ekin = 1.10459509814417 | erot = 1.57519859223426 | epot = -11.8131428189846 | etot = -9.13334912860619 +97000 ekin = 1.10325943769899 | erot = 1.63800664193805 | epot = -11.8746152083619 | etot = -9.13334912872485 +98000 ekin = 1.1016695958164 | erot = 1.71130689804978 | epot = -11.9463256227541 | etot = -9.13334912888788 +99000 ekin = 1.09921849385157 | erot = 1.79339905630371 | epot = -12.0259666792473 | etot = -9.13334912909204 +100000 ekin = 1.09534596880101 | erot = 1.88196872528582 | epot = -12.1106638234163 | etot = -9.13334912932951 +101000 ekin = 1.08959720755113 | erot = 1.97415616931464 | epot = -12.1971025064522 | etot = -9.13334912958639 +102000 ekin = 1.08168751154811 | erot = 2.06670282185186 | epot = -12.2817394632427 | etot = -9.13334912984268 +103000 ekin = 1.0715693234231 | erot = 2.1561819250807 | epot = -12.3611003785773 | etot = -9.13334913007349 +104000 ekin = 1.0594923799607 | erot = 2.23930158373573 | epot = -12.4321430939486 | etot = -9.13334913025215 +105000 ekin = 1.04604342224877 | erot = 2.3132390228585 | epot = -12.4926315754931 | etot = -9.13334913038584 +106000 ekin = 1.03224316318561 | erot = 2.37579242095983 | epot = -12.5413847145642 | etot = -9.1333491304188 +107000 ekin = 1.01951120148936 | erot = 2.42585603740561 | epot = -12.5787163692802 | etot = -9.13334913038522 +108000 ekin = 1.00875017477215 | erot = 2.46348952984483 | epot = -12.6055888348734 | etot = -9.13334913025643 +109000 ekin = 1.00109573552405 | erot = 2.48980806114955 | epot = -12.6242529267278 | etot = -9.13334913005421 +110000 ekin = 0.997931591358236 | erot = 2.50673918610783 | epot = -12.6380199072775 | etot = -9.13334912981144 +111000 ekin = 1.00076792351335 | erot = 2.51665915373024 | epot = -12.6507762068076 | etot = -9.13334912956397 +112000 ekin = 1.01109610479944 | erot = 2.52200701599634 | epot = -12.6664522501391 | etot = -9.13334912934334 +113000 ekin = 1.03019016817903 | erot = 2.52496101252866 | epot = -12.6885003099863 | etot = -9.13334912927859 +114000 ekin = 1.05821017520648 | erot = 2.52722573627497 | epot = -12.7187850407017 | etot = -9.13334912922025 +115000 ekin = 1.09472530400165 | erot = 2.53003930448809 | epot = -12.7581137377194 | etot = -9.13334912922962 +116000 ekin = 1.13884650903356 | erot = 2.5341483243043 | epot = -12.8063439626439 | etot = -9.13334912930608 +117000 ekin = 1.18909444999508 | erot = 2.53980839277117 | epot = -12.8622519722151 | etot = -9.13334912944883 +118000 ekin = 1.24341490970497 | erot = 2.54678348242622 | epot = -12.9235475217871 | etot = -9.13334912965586 +119000 ekin = 1.29923662064213 | erot = 2.55432909400999 | epot = -12.9869148445733 | etot = -9.13334912992119 +120000 ekin = 1.35358959215664 | erot = 2.56118615921788 | epot = -13.048124881604 | etot = -9.13334913022946 +121000 ekin = 1.40329803815465 | erot = 2.56563135861651 | epot = -13.1022785273257 | etot = -9.13334913055449 +122000 ekin = 1.44524692196623 | erot = 2.5656244840922 | epot = -13.1442205369175 | etot = -9.13334913085908 +123000 ekin = 1.47669540804833 | erot = 2.559063179982 | epot = -13.1691077191312 | etot = -9.13334913110085 +124000 ekin = 1.49558302658158 | erot = 2.54411105943717 | epot = -13.1730432172613 | etot = -9.13334913124258 +125000 ekin = 1.5007612248973 | erot = 2.51952798471307 | epot = -13.1536383408714 | etot = -9.13334913126099 +126000 ekin = 1.49214728684699 | erot = 2.48515933103519 | epot = -13.1106557490374 | etot = -9.1333491311552 +127000 ekin = 1.47053410713936 | erot = 2.4417448007513 | epot = -13.0456280388476 | etot = -9.13334913095689 +128000 ekin = 1.43743445323482 | erot = 2.39059049317554 | epot = -12.9613740770759 | etot = -9.13334913066556 +129000 ekin = 1.39501109707029 | erot = 2.33380120125828 | epot = -12.8621614286436 | etot = -9.13334913031504 +130000 ekin = 1.34584042016727 | erot = 2.27401545397185 | epot = -12.7532050040794 | etot = -9.13334912994024 +131000 ekin = 1.29268930786566 | erot = 2.21410134111234 | epot = -12.6401397785509 | etot = -9.13334912957287 +132000 ekin = 1.23832315616802 | erot = 2.15686384200895 | epot = -12.5285361274155 | etot = -9.13334912923854 +133000 ekin = 1.1853526768118 | erot = 2.10479906741768 | epot = -12.4235008731854 | etot = -9.13334912895591 +134000 ekin = 1.136121555628 | erot = 2.05991346428637 | epot = -12.3293841486506 | etot = -9.13334912873626 +135000 ekin = 1.09263262326044 | erot = 2.02360952444374 | epot = -12.2495912762907 | etot = -9.13334912858652 +136000 ekin = 1.05650575788342 | erot = 1.9966203066869 | epot = -12.1864751930783 | etot = -9.13334912850799 +137000 ekin = 1.02895878679454 | erot = 1.97899212834894 | epot = -12.1413000436437 | etot = -9.13334912850018 +138000 ekin = 1.01080388995847 | erot = 1.97013512172241 | epot = -12.1142881402336 | etot = -9.13334912855268 +139000 ekin = 1.00245459395346 | erot = 1.96888144460882 | epot = -12.1046851672406 | etot = -9.13334912867834 +140000 ekin = 1.00393780740619 | erot = 1.97333010973458 | epot = -12.1106170460031 | etot = -9.13334912886233 +141000 ekin = 1.01490973367033 | erot = 1.98104530944798 | epot = -12.129304172214 | etot = -9.13334912909566 +142000 ekin = 1.03468044934417 | erot = 1.98917872502435 | epot = -12.1572083037339 | etot = -9.13334912936537 +143000 ekin = 1.06225104646174 | erot = 1.99463134790784 | epot = -12.1902315240234 | etot = -9.13334912965385 +144000 ekin = 1.09636709127249 | erot = 1.99441220318397 | epot = -12.2241284243807 | etot = -9.13334912992419 +145000 ekin = 1.13559045362119 | erot = 1.98572590466005 | epot = -12.2546654884645 | etot = -9.13334913018322 +146000 ekin = 1.17838854122087 | erot = 1.96612892354251 | epot = -12.2778665951536 | etot = -9.13334913039023 +147000 ekin = 1.22300699749175 | erot = 1.93405129394969 | epot = -12.290407421963 | etot = -9.13334913052156 +148000 ekin = 1.26785677863012 | erot = 1.88891621350833 | epot = -12.2901221226998 | etot = -9.13334913056131 +149000 ekin = 1.31170551487292 | erot = 1.83123494690858 | epot = -12.2762895922885 | etot = -9.13334913050698 +150000 ekin = 1.3536185809119 | erot = 1.762636075096 | epot = -12.2496037863728 | etot = -9.13334913036486 +151000 ekin = 1.39299848911419 | erot = 1.68572491420596 | epot = -12.2120725334743 | etot = -9.13334913015418 +152000 ekin = 1.42958376961901 | erot = 1.60381549112324 | epot = -12.1667483906421 | etot = -9.13334912989989 +153000 ekin = 1.46340801747584 | erot = 1.52060159601899 | epot = -12.1173587431247 | etot = -9.1333491296299 +154000 ekin = 1.49472650224552 | erot = 1.43981503875257 | epot = -12.067890670369 | etot = -9.13334912937093 +155000 ekin = 1.52392161825071 | erot = 1.364916576832 | epot = -12.0221873242286 | etot = -9.13334912914587 +156000 ekin = 1.55140022159549 | erot = 1.2988497238181 | epot = -11.9835990743858 | etot = -9.13334912897225 +157000 ekin = 1.57749707056582 | erot = 1.24387068637214 | epot = -11.9547168857976 | etot = -9.13334912885968 +158000 ekin = 1.60239506185778 | erot = 1.20145363967807 | epot = -11.9371978303529 | etot = -9.13334912881703 +159000 ekin = 1.62604462003782 | erot = 1.17226436760493 | epot = -11.9316581164853 | etot = -9.13334912884255 +160000 ekin = 1.64813303486544 | erot = 1.15619534708312 | epot = -11.9376775108803 | etot = -9.13334912893177 +161000 ekin = 1.66807327612978 | erot = 1.15245312716188 | epot = -11.9538755323666 | etot = -9.13334912907489 +162000 ekin = 1.68501875283056 | erot = 1.15969471512802 | epot = -11.9780625972164 | etot = -9.13334912925781 +163000 ekin = 1.69790620824675 | erot = 1.176209891261 | epot = -12.0074652289697 | etot = -9.13334912946192 +164000 ekin = 1.70552711798396 | erot = 1.20014309389824 | epot = -12.0390193415471 | etot = -9.13334912966488 +165000 ekin = 1.70662691809348 | erot = 1.22974121417714 | epot = -12.069717262113 | etot = -9.1333491298424 +166000 ekin = 1.70002908026848 | erot = 1.26360423252402 | epot = -12.0969824427635 | etot = -9.13334912997104 +167000 ekin = 1.68477683955882 | erot = 1.30090518403754 | epot = -12.119031153627 | etot = -9.13334913003062 +168000 ekin = 1.66027923283184 | erot = 1.34154370359062 | epot = -12.1351720664311 | etot = -9.13334913000864 +169000 ekin = 1.62644124957725 | erot = 1.38619810991383 | epot = -12.1459884893943 | etot = -9.13334912990326 +170000 ekin = 1.58375251890772 | erot = 1.43625221626178 | epot = -12.153353864895 | etot = -9.13334912972554 +171000 ekin = 1.53331003043924 | erot = 1.49359459893396 | epot = -12.1602537588724 | etot = -9.13334912949918 +172000 ekin = 1.476761061614 | erot = 1.56031583407033 | epot = -12.1704260249402 | etot = -9.13334912925584 +173000 ekin = 1.41695754705525 | erot = 1.63848249765407 | epot = -12.1887891730447 | etot = -9.13334912833541 +174000 ekin = 1.35937684304481 | erot = 1.72968793645238 | epot = -12.2224139078255 | etot = -9.13334912832827 +175000 ekin = 1.3053754081881 | erot = 1.83369980102265 | epot = -12.2724243375756 | etot = -9.13334912836484 +176000 ekin = 1.25571357800303 | erot = 1.94952726339955 | epot = -12.3385899698493 | etot = -9.13334912844669 +177000 ekin = 1.21104692225311 | erot = 2.07558802224398 | epot = -12.4199840730644 | etot = -9.13334912856735 +178000 ekin = 1.17189512057037 | erot = 2.20976079574657 | epot = -12.5150050450644 | etot = -9.13334912874749 +179000 ekin = 1.13864315857372 | erot = 2.34949890132906 | epot = -12.6214911888119 | etot = -9.13334912890909 +180000 ekin = 1.11156621835596 | erot = 2.49234008540024 | epot = -12.737255432825 | etot = -9.1333491290688 +181000 ekin = 1.09087167613587 | erot = 2.63567357536161 | epot = -12.8598943807503 | etot = -9.13334912925281 +182000 ekin = 1.07675226579842 | erot = 2.77693577183354 | epot = -12.9870371670197 | etot = -9.13334912938778 +183000 ekin = 1.06942294234152 | erot = 2.91405263083466 | epot = -13.1168247026767 | etot = -9.13334912950054 +184000 ekin = 1.06913488705838 | erot = 3.04520163111684 | epot = -13.2476856477707 | etot = -9.13334912959545 +185000 ekin = 1.07614345922789 | erot = 3.16875772929948 | epot = -13.378250318213 | etot = -9.13334912968562 +186000 ekin = 1.09060563376747 | erot = 3.28317984154881 | epot = -13.5071346051107 | etot = -9.13334912979441 +187000 ekin = 1.11239929858146 | erot = 3.38683780589114 | epot = -13.6325862344249 | etot = -9.13334912995233 +188000 ekin = 1.14088837562638 | erot = 3.47780595660538 | epot = -13.7520434624201 | etot = -9.13334913018836 +189000 ekin = 1.17469755695842 | erot = 3.55369218298273 | epot = -13.8617388704573 | etot = -9.13334913051617 +190000 ekin = 1.2115896198333 | erot = 3.61161008256096 | epot = -13.9565488333134 | etot = -9.13334913091917 +191000 ekin = 1.24837558083714 | erot = 3.64780345127574 | epot = -14.0295281634887 | etot = -9.13334913137586 +192000 ekin = 1.28102311682943 | erot = 3.65810395429009 | epot = -14.0724762027876 | etot = -9.13334913166806 +193000 ekin = 1.30598320816959 | erot = 3.64139295006505 | epot = -14.0807252900252 | etot = -9.13334913179052 +194000 ekin = 1.32049648836597 | erot = 3.59844552363042 | epot = -14.0522911436923 | etot = -9.13334913169586 +195000 ekin = 1.32298604774247 | erot = 3.5321292813495 | epot = -13.9884644604292 | etot = -9.1333491313372 +196000 ekin = 1.31323645162539 | erot = 3.44751612705309 | epot = -13.8941017095232 | etot = -9.13334913084476 +197000 ekin = 1.29228934698113 | erot = 3.350723403225 | epot = -13.7763618804987 | etot = -9.13334913029261 +198000 ekin = 1.26212633786599 | erot = 3.24789114381998 | epot = -13.643366611423 | etot = -9.13334912973699 +199000 ekin = 1.22527047461683 | erot = 3.14483705467214 | epot = -13.5034566585631 | etot = -9.13334912927412 +200000 ekin = 1.18441799207204 | erot = 3.04594245963003 | epot = -13.3637095806218 | etot = -9.13334912891969 +201000 ekin = 1.14216630511914 | erot = 2.95390025492363 | epot = -13.2294156887272 | etot = -9.1333491286844 +202000 ekin = 1.10084220211718 | erot = 2.86987712396353 | epot = -13.1040684546434 | etot = -9.13334912856272 +203000 ekin = 1.06240856568988 | erot = 2.79366067226835 | epot = -12.9894183664997 | etot = -9.13334912854149 +204000 ekin = 1.02841768821199 | erot = 2.72389144275511 | epot = -12.885658259572 | etot = -9.13334912860488 +205000 ekin = 0.999988405220592 | erot = 2.65832732458309 | epot = -12.7916648585389 | etot = -9.13334912873525 +206000 ekin = 0.977799621225001 | erot = 2.59412391514179 | epot = -12.7052726652798 | etot = -9.13334912891299 +207000 ekin = 0.962105653965304 | erot = 2.528137921261 | epot = -12.6235927043398 | etot = -9.1333491291135 +208000 ekin = 0.952783648018777 | erot = 2.45726642892286 | epot = -12.5433992062486 | etot = -9.133349129307 +209000 ekin = 0.949416945748481 | erot = 2.37882137049687 | epot = -12.4615874457066 | etot = -9.13334912946124 +210000 ekin = 0.951402263215182 | erot = 2.29090939419182 | epot = -12.3756607869542 | etot = -9.13334912954718 +211000 ekin = 0.958051952077585 | erot = 2.19275562021841 | epot = -12.2841567018437 | etot = -9.13334912954766 +212000 ekin = 0.968659667700472 | erot = 2.08489619855782 | epot = -12.1869049957197 | etot = -9.13334912946136 +213000 ekin = 0.982515908119962 | erot = 1.9691842228096 | epot = -12.0850492602323 | etot = -9.13334912930278 +214000 ekin = 0.998888701919759 | erot = 1.84860041861888 | epot = -11.9808382496354 | etot = -9.13334912909675 +215000 ekin = 1.01700134912568 | erot = 1.72690897492139 | epot = -11.877259452919 | etot = -9.13334912887197 +216000 ekin = 1.03603050122452 | erot = 1.60822693577792 | epot = -11.7776065656583 | etot = -9.13334912865589 +217000 ekin = 1.05512477228468 | erot = 1.49657917533765 | epot = -11.6850530760948 | etot = -9.13334912847249 +218000 ekin = 1.07342860744181 | erot = 1.39550092670151 | epot = -11.6022786624835 | etot = -9.13334912834018 +219000 ekin = 1.09009860355571 | erot = 1.30773521951529 | epot = -11.5311829513408 | etot = -9.13334912826979 +220000 ekin = 1.10431207607343 | erot = 1.23505496062862 | epot = -11.4727161649657 | etot = -9.13334912826362 +221000 ekin = 1.11527717993037 | erot = 1.17821867809227 | epot = -11.4268449863377 | etot = -9.13334912831507 +222000 ekin = 1.12225437592962 | erot = 1.13704823944124 | epot = -11.3926517437815 | etot = -9.1333491284106 +223000 ekin = 1.12459297621399 | erot = 1.11060060825087 | epot = -11.3685427129972 | etot = -9.13334912853233 +224000 ekin = 1.12177911879604 | erot = 1.09739625543906 | epot = -11.3525245028961 | etot = -9.133349128661 +225000 ekin = 1.11348637905741 | erot = 1.09566402531915 | epot = -11.3424995331559 | etot = -9.13334912877937 +226000 ekin = 1.09961800000693 | erot = 1.10360909760929 | epot = -11.3365762264852 | etot = -9.13334912886903 +227000 ekin = 1.08033165066208 | erot = 1.11952730043394 | epot = -11.333208080032 | etot = -9.13334912893602 +228000 ekin = 1.05604602872772 | erot = 1.14187865421848 | epot = -11.3312738119171 | etot = -9.13334912897095 +229000 ekin = 1.027424186635 | erot = 1.16938489301662 | epot = -11.3301582086286 | etot = -9.13334912897701 +230000 ekin = 0.995339184991533 | erot = 1.201020481986 | epot = -11.3297087959369 | etot = -9.13334912895939 +231000 ekin = 0.960829492708657 | erot = 1.23597735762286 | epot = -11.3301559792544 | etot = -9.13334912892285 +232000 ekin = 0.92505043273521 | erot = 1.27360958612367 | epot = -11.3320091477353 | etot = -9.13334912887644 +233000 ekin = 0.889225435959709 | erot = 1.31337910210612 | epot = -11.3359536668892 | etot = -9.13334912882337 +234000 ekin = 0.854600006628674 | erot = 1.35483402381901 | epot = -11.3427831592147 | etot = -9.133349128767 +235000 ekin = 0.822390924845149 | erot = 1.39757430015815 | epot = -11.3533143537193 | etot = -9.13334912871597 +236000 ekin = 0.793732848711787 | erot = 1.44121433399046 | epot = -11.3682963113762 | etot = -9.13334912867398 +237000 ekin = 0.769632191219387 | erot = 1.48535644446045 | epot = -11.3883377643264 | etot = -9.13334912864658 +238000 ekin = 0.750918993365987 | erot = 1.52956143549191 | epot = -11.4138295574957 | etot = -9.13334912863784 +239000 ekin = 0.738206267497149 | erot = 1.5733336116213 | epot = -11.4448890077678 | etot = -9.13334912864934 +240000 ekin = 0.731862193743969 | erot = 1.61613149974206 | epot = -11.4813428221655 | etot = -9.13334912867947 +241000 ekin = 0.73199932800202 | erot = 1.65741090456841 | epot = -11.5227593612935 | etot = -9.13334912872305 +242000 ekin = 0.738482620157313 | erot = 1.69669130986291 | epot = -11.5685230587942 | etot = -9.13334912877397 +243000 ekin = 0.750955042325396 | erot = 1.7336492948231 | epot = -11.6179534659684 | etot = -9.13334912881989 +244000 ekin = 0.768877080466636 | erot = 1.7682236027561 | epot = -11.6704498120772 | etot = -9.13334912885446 +245000 ekin = 0.791573929294678 | erot = 1.80068045121315 | epot = -11.7256035093796 | etot = -9.13334912887177 +246000 ekin = 0.81828291427161 | erot = 1.8316410744518 | epot = -11.7832731175944 | etot = -9.13334912887095 +247000 ekin = 0.848193621601761 | erot = 1.8620509655525 | epot = -11.8435937160104 | etot = -9.13334912885613 +248000 ekin = 0.880474358635575 | erot = 1.89308546777806 | epot = -11.9069089552504 | etot = -9.13334912883675 +249000 ekin = 0.914280881219353 | erot = 1.92599713223906 | epot = -11.9736271422846 | etot = -9.13334912882621 +250000 ekin = 0.948746730716563 | erot = 1.96192054843754 | epot = -12.0440164079946 | etot = -9.13334912884045 +251000 ekin = 0.982959063854421 | erot = 2.00165977259934 | epot = -12.117967965349 | etot = -9.13334912889524 +252000 ekin = 1.01592948249861 | erot = 2.04549252396402 | epot = -12.1947711354641 | etot = -9.13334912900142 +253000 ekin = 1.04657777483986 | erot = 2.09303441305998 | epot = -12.2729613170601 | etot = -9.13334912916028 +254000 ekin = 1.07373541755075 | erot = 2.14319803018483 | epot = -12.350282577099 | etot = -9.1333491293634 +255000 ekin = 1.09620163163022 | erot = 2.19430966720576 | epot = -12.423860428418 | etot = -9.13334912958205 +256000 ekin = 1.1128720642814 | erot = 2.24438579427459 | epot = -12.4906069883393 | etot = -9.13334912978327 +257000 ekin = 1.12287782510611 | erot = 2.29146665865421 | epot = -12.5476936136922 | etot = -9.13334912993191 +258000 ekin = 1.12572293500246 | erot = 2.33396623628273 | epot = -12.5930383012897 | etot = -9.13334913000448 +259000 ekin = 1.12139026023621 | erot = 2.37095948468543 | epot = -12.6256988749109 | etot = -9.13334912998925 +260000 ekin = 1.11036122819302 | erot = 2.40229658115372 | epot = -12.6460069392473 | etot = -9.13334912990051 +261000 ekin = 1.09354805445053 | erot = 2.42847877902901 | epot = -12.6553759632422 | etot = -9.13334912976261 +262000 ekin = 1.07216031825766 | erot = 2.45046938603004 | epot = -12.655978833892 | etot = -9.13334912960435 +263000 ekin = 1.04754368718277 | erot = 2.46943297797168 | epot = -12.6503257946116 | etot = -9.13334912945713 +264000 ekin = 1.02102495133818 | erot = 2.4864784463712 | epot = -12.64085252705 | etot = -9.1333491293406 +265000 ekin = 0.99378878344356 | erot = 2.5024706313637 | epot = -12.6296085440765 | etot = -9.13334912926926 +266000 ekin = 0.966800247929908 | erot = 2.51790683904988 | epot = -12.61805621623 | etot = -9.13334912925017 +267000 ekin = 0.940784249459268 | erot = 2.53283827184786 | epot = -12.6069716505894 | etot = -9.13334912928228 +268000 ekin = 0.916272152394494 | erot = 2.54684612152474 | epot = -12.5964674032729 | etot = -9.13334912935369 +269000 ekin = 0.89372217247737 | erot = 2.55907244306913 | epot = -12.5861437450345 | etot = -9.13334912948799 +270000 ekin = 0.87370928512903 | erot = 2.56799722891172 | epot = -12.5750556436016 | etot = -9.13334912956089 +271000 ekin = 0.857156433251639 | erot = 2.57226369508294 | epot = -12.5627692579077 | etot = -9.13334912957308 +272000 ekin = 0.845541083724111 | erot = 2.5709611090938 | epot = -12.5498513223264 | etot = -9.13334912950853 +273000 ekin = 0.840983736969857 | erot = 2.56364270819288 | epot = -12.5379755745172 | etot = -9.13334912935446 +274000 ekin = 0.846103061110646 | erot = 2.55054497183486 | epot = -12.5299971620892 | etot = -9.13334912914368 +275000 ekin = 0.863570741245198 | erot = 2.53260377850931 | epot = -12.5295236486809 | etot = -9.13334912892642 +276000 ekin = 0.895419299415623 | erot = 2.51114645014646 | epot = -12.5399148783702 | etot = -9.13334912880815 +277000 ekin = 0.942302359419293 | erot = 2.48734970425548 | epot = -12.563001192512 | etot = -9.13334912883719 +278000 ekin = 1.00299069941652 | erot = 2.46199112036275 | epot = -12.5983309488097 | etot = -9.13334912903046 +279000 ekin = 1.07434561589334 | erot = 2.43529774590631 | epot = -12.6429924911399 | etot = -9.13334912934022 +280000 ekin = 1.15182340984115 | erot = 2.40711596365384 | epot = -12.6922885031804 | etot = -9.13334912968536 +281000 ekin = 1.23030856581906 | erot = 2.37726964751099 | epot = -12.7409273433239 | etot = -9.13334912999385 +282000 ekin = 1.30483974879861 | erot = 2.34551973870636 | epot = -12.7837086176988 | etot = -9.13334913019381 +283000 ekin = 1.37151257999533 | erot = 2.31231452819746 | epot = -12.8171762384381 | etot = -9.13334913024529 +284000 ekin = 1.42789685319471 | erot = 2.27901843146069 | epot = -12.8402644148115 | etot = -9.13334913015614 +285000 ekin = 1.47299679574546 | erot = 2.24762833985691 | epot = -12.8539742655639 | etot = -9.13334912996152 +286000 ekin = 1.50701906587772 | erot = 2.22050056283213 | epot = -12.8608687584216 | etot = -9.13334912971172 +287000 ekin = 1.53099472144828 | erot = 2.19999584806399 | epot = -12.8643396989721 | etot = -9.13334912945983 +288000 ekin = 1.54636449768928 | erot = 2.18811490987408 | epot = -12.867828536815 | etot = -9.13334912925162 +289000 ekin = 1.55461163491245 | erot = 2.18618804174281 | epot = -12.8741488057737 | etot = -9.13334912911842 +290000 ekin = 1.55699428674702 | erot = 2.19466879450533 | epot = -12.885012210327 | etot = -9.13334912907464 +291000 ekin = 1.55439775255665 | erot = 2.21306131817934 | epot = -12.9008081998537 | etot = -9.13334912911775 +292000 ekin = 1.54729960240266 | erot = 2.2399831442194 | epot = -12.9206318758542 | etot = -9.13334912923217 +293000 ekin = 1.53582108608398 | erot = 2.27333490842332 | epot = -12.9425051239027 | etot = -9.13334912939539 +294000 ekin = 1.51982864506158 | erot = 2.31049721096826 | epot = -12.9636749856261 | etot = -9.1333491295963 +295000 ekin = 1.49905154213301 | erot = 2.34851873983899 | epot = -12.9809194117664 | etot = -9.13334912979436 +296000 ekin = 1.47319364802762 | erot = 2.38443281021029 | epot = -12.9909755882216 | etot = -9.1333491299837 +297000 ekin = 1.44203124545927 | erot = 2.41536854589898 | epot = -12.9907489215093 | etot = -9.13334913015106 +298000 ekin = 1.40549976702035 | erot = 2.43867409046045 | epot = -12.9775229877645 | etot = -9.1333491302837 +299000 ekin = 1.36377241662742 | erot = 2.45204871800392 | epot = -12.9491702649994 | etot = -9.13334913036807 +300000 ekin = 1.3173271191209 | erot = 2.45368408092518 | epot = -12.904360330438 | etot = -9.13334913039193 +301000 ekin = 1.26699022414646 | erot = 2.44240353914543 | epot = -12.8427428936391 | etot = -9.13334913034725 +302000 ekin = 1.21394210637081 | erot = 2.41777278592915 | epot = -12.7650640225325 | etot = -9.13334913023257 +303000 ekin = 1.15967414429252 | erot = 2.38015189683622 | epot = -12.673175171184 | etot = -9.13334913005528 +304000 ekin = 1.10589726251214 | erot = 2.33066939618148 | epot = -12.5699157885239 | etot = -9.13334912983026 +305000 ekin = 1.05441504199182 | erot = 2.27111808933713 | epot = -12.4588822609061 | etot = -9.13334912957715 +306000 ekin = 1.00698421397077 | erot = 2.20379218514084 | epot = -12.3441255284277 | etot = -9.13334912931605 +307000 ekin = 0.965188337626888 | erot = 2.13129764385469 | epot = -12.2298351105458 | etot = -9.1333491290642 +308000 ekin = 0.930345631943897 | erot = 2.05636814615661 | epot = -12.1200629069343 | etot = -9.13334912883379 +309000 ekin = 0.903461768092468 | erot = 1.98167791132994 | epot = -12.0184888080557 | etot = -9.13334912863331 +310000 ekin = 0.885228515007583 | erot = 1.90967870211724 | epot = -11.9282563455905 | etot = -9.13334912846572 +311000 ekin = 0.876047647700123 | erot = 1.84263812610218 | epot = -11.8520349021355 | etot = -9.1333491283332 +312000 ekin = 0.876068182198715 | erot = 1.78248869457073 | epot = -11.7919060050089 | etot = -9.1333491282394 +313000 ekin = 0.885223985969676 | erot = 1.73072892882416 | epot = -11.749302042984 | etot = -9.13334912819014 +314000 ekin = 0.903258342514934 | erot = 1.68832066988553 | epot = -11.724928140593 | etot = -9.13334912819258 +315000 ekin = 0.929731391718292 | erot = 1.65558558099914 | epot = -11.7186661009715 | etot = -9.13334912825407 +316000 ekin = 0.964013828970557 | erot = 1.63211973509223 | epot = -11.7294826924421 | etot = -9.13334912837931 +317000 ekin = 1.00527629211667 | erot = 1.61675326466648 | epot = -11.7553786853505 | etot = -9.13334912856736 +318000 ekin = 1.05248736450128 | erot = 1.6075857094073 | epot = -11.7934222027177 | etot = -9.13334912880913 +319000 ekin = 1.10443332868131 | erot = 1.60212494474658 | epot = -11.8399074025131 | etot = -9.13334912908516 +320000 ekin = 1.15976924920824 | erot = 1.59754526105528 | epot = -11.8906636396291 | etot = -9.13334912936554 +321000 ekin = 1.21710352305667 | erot = 1.59105554518265 | epot = -11.9415081978536 | etot = -9.1333491296143 +322000 ekin = 1.2751075118946 | erot = 1.58033324923157 | epot = -11.9887898909214 | etot = -9.13334912979523 +323000 ekin = 1.33263084645693 | erot = 1.56394390937382 | epot = -12.0299238857114 | etot = -9.13334912988067 +324000 ekin = 1.3887959071219 | erot = 1.54164678485252 | epot = -12.0637918218343 | etot = -9.13334912985991 +325000 ekin = 1.4430462367968 | erot = 1.51450056885254 | epot = -12.0908959353913 | etot = -9.13334912974193 +326000 ekin = 1.49513435445647 | erot = 1.48473073066021 | epot = -12.1132142146706 | etot = -9.13334912955392 +327000 ekin = 1.54505065938307 | erot = 1.45538400860302 | epot = -12.1337837973213 | etot = -9.13334912933518 +328000 ekin = 1.59290981434211 | erot = 1.42984788209296 | epot = -12.1561068255636 | etot = -9.13334912912848 +329000 ekin = 1.6388186097558 | erot = 1.41133335467746 | epot = -12.1835010934061 | etot = -9.1333491289728 +330000 ekin = 1.6827489618305 | erot = 1.40240729591298 | epot = -12.2185053866417 | etot = -9.13334912889822 +331000 ekin = 1.72443467169521 | erot = 1.40463116341981 | epot = -12.2624149640393 | etot = -9.13334912892428 +332000 ekin = 1.76330533674286 | erot = 1.41833479327414 | epot = -12.3149892590744 | etot = -9.13334912905745 +333000 ekin = 1.79846823309252 | erot = 1.44253834966185 | epot = -12.3743557120445 | etot = -9.13334912929011 +334000 ekin = 1.8287490059107 | erot = 1.47503277033816 | epot = -12.4371309058477 | etot = -9.13334912959887 +335000 ekin = 1.85279616115795 | erot = 1.51263570197463 | epot = -12.4987809930765 | etot = -9.13334912994388 +336000 ekin = 1.8692763055875 | erot = 1.55160162438115 | epot = -12.5542270602387 | etot = -9.13334913027 +337000 ekin = 1.87711735413911 | erot = 1.58820049773275 | epot = -12.5986669823878 | etot = -9.1333491305159 +338000 ekin = 1.87574840923148 | erot = 1.61938868722871 | epot = -12.6284862270852 | etot = -9.13334913062505 +339000 ekin = 1.86534866362706 | erot = 1.64338736517787 | epot = -12.6420851593668 | etot = -9.13334913056187 +340000 ekin = 1.84695798886985 | erot = 1.66009075059703 | epot = -12.6403978697904 | etot = -9.13334913032354 +341000 ekin = 1.82243969076648 | erot = 1.67114820362537 | epot = -12.6269370243338 | etot = -9.13334912994199 +342000 ekin = 1.79428655955884 | erot = 1.67969211618856 | epot = -12.6073278052239 | etot = -9.13334912947647 +343000 ekin = 1.76531632972554 | erot = 1.68978090506835 | epot = -12.588446363791 | etot = -9.13334912899712 +344000 ekin = 1.73833039739303 | erot = 1.70570000746982 | epot = -12.5773795334337 | etot = -9.13334912857081 +345000 ekin = 1.71580589060296 | erot = 1.73127559556315 | epot = -12.5804306144157 | etot = -9.13334912824961 +346000 ekin = 1.69966353097621 | erot = 1.76931234934753 | epot = -12.6023250083918 | etot = -9.13334912806805 +347000 ekin = 1.69112042623312 | erot = 1.82120184302293 | epot = -12.6456713973011 | etot = -9.13334912804505 +348000 ekin = 1.69061396982785 | erot = 1.88669704033651 | epot = -12.7106601383518 | etot = -9.13334912818742 +349000 ekin = 1.69777681788225 | erot = 1.9638292686625 | epot = -12.7949552150365 | etot = -9.13334912849176 +350000 ekin = 1.7114511501027 | erot = 2.04895591402613 | epot = -12.8937561930722 | etot = -9.1333491289434 +351000 ekin = 1.72974629646184 | erot = 2.13695636910572 | epot = -13.0000517950785 | etot = -9.13334912951095 +352000 ekin = 1.75015893903934 | erot = 2.2216200845667 | epot = -13.1051281537469 | etot = -9.13334913014089 +353000 ekin = 1.7697803490554 | erot = 2.29627029646019 | epot = -13.199399776273 | etot = -9.1333491307574 +354000 ekin = 1.78560210911933 | erot = 2.35462017023432 | epot = -13.2735714106214 | etot = -9.13334913126776 +355000 ekin = 1.79489785472807 | erot = 2.39176336004151 | epot = -13.320010346352 | etot = -9.13334913158243 +356000 ekin = 1.79561393246548 | erot = 2.40509186859473 | epot = -13.3340549327002 | etot = -9.13334913163996 +357000 ekin = 1.78667091072583 | erot = 2.3948761413485 | epot = -13.3148961835033 | etot = -9.13334913142896 +358000 ekin = 1.76810167230458 | erot = 2.36429897994071 | epot = -13.2657497831709 | etot = -9.13334913092556 +359000 ekin = 1.74170569044632 | erot = 2.31907684809542 | epot = -13.1941316689276 | etot = -9.13334913038585 +360000 ekin = 1.70943632676121 | erot = 2.26611368397199 | epot = -13.1088991405408 | etot = -9.13334912980763 +361000 ekin = 1.67315005965374 | erot = 2.21234166615766 | epot = -13.0188408550985 | etot = -9.13334912928712 +362000 ekin = 1.63480994001495 | erot = 2.1637688737988 | epot = -12.9319279427063 | etot = -9.13334912889251 +363000 ekin = 1.59622606057464 | erot = 2.12469986683822 | epot = -12.8542750560708 | etot = -9.13334912865792 +364000 ekin = 1.55890205833711 | erot = 2.09734631559854 | epot = -12.789597502522 | etot = -9.13334912858635 +365000 ekin = 1.52397421076708 | erot = 2.08181308416768 | epot = -12.7391364235921 | etot = -9.13334912865734 +366000 ekin = 1.49221260733957 | erot = 2.07639009796262 | epot = -12.7019518341362 | etot = -9.13334912883398 +367000 ekin = 1.46405952364913 | erot = 2.07805510122222 | epot = -12.6754637539446 | etot = -9.13334912907327 +368000 ekin = 1.4396772693236 | erot = 2.08307216057651 | epot = -12.6560985592346 | etot = -9.13334912933452 +369000 ekin = 1.4189901081147 | erot = 2.08756917147321 | epot = -12.6399084091739 | etot = -9.13334912958597 +370000 ekin = 1.40171557356763 | erot = 2.08800173652916 | epot = -12.6230664399032 | etot = -9.1333491298064 +371000 ekin = 1.38739280854876 | erot = 2.08146226240655 | epot = -12.6022042009382 | etot = -9.13334912998285 +372000 ekin = 1.37542340308599 | erot = 2.06585193702345 | epot = -12.5746244702146 | etot = -9.13334913010515 +373000 ekin = 1.36513752357922 | erot = 2.03996886737141 | epot = -12.5384555211136 | etot = -9.13334913016301 +374000 ekin = 1.35583949105178 | erot = 2.00351975772439 | epot = -12.4927083789467 | etot = -9.1333491301705 +375000 ekin = 1.34694157711448 | erot = 1.95716038268523 | epot = -12.4374510898687 | etot = -9.133349130069 +376000 ekin = 1.33814968105251 | erot = 1.90258032253295 | epot = -12.3740791334836 | etot = -9.13334912989819 +377000 ekin = 1.32936261120791 | erot = 1.8422726572518 | epot = -12.3049843981374 | etot = -9.13334912967769 +378000 ekin = 1.3206315999133 | erot = 1.77926043318984 | epot = -12.2332411625432 | etot = -9.13334912944002 +379000 ekin = 1.31208340368839 | erot = 1.71672941783581 | epot = -12.1621619507412 | etot = -9.13334912921698 +380000 ekin = 1.30384179784195 | erot = 1.65764204155733 | epot = -12.0948329684337 | etot = -9.13334912903439 +381000 ekin = 1.2965791747582 | erot = 1.60487100826636 | epot = -12.0347993118453 | etot = -9.13334912882077 +382000 ekin = 1.29092190134689 | erot = 1.56061067707034 | epot = -11.9848817072435 | etot = -9.1333491288263 +383000 ekin = 1.28620909068431 | erot = 1.52536833769959 | epot = -11.9449265572238 | etot = -9.13334912883987 +384000 ekin = 1.28205683099651 | erot = 1.4992280616878 | epot = -11.914634021517 | etot = -9.13334912883267 +385000 ekin = 1.27850478017905 | erot = 1.4821618914478 | epot = -11.8940158004154 | etot = -9.13334912878854 +386000 ekin = 1.27603762174048 | erot = 1.47423730492973 | epot = -11.8836240553815 | etot = -9.13334912871131 +387000 ekin = 1.27548287271979 | erot = 1.47565716104701 | epot = -11.8844891623916 | etot = -9.13334912862484 +388000 ekin = 1.2778004458587 | erot = 1.4866096409739 | epot = -11.8977592154001 | etot = -9.1333491285675 +389000 ekin = 1.28381262703675 | erot = 1.50697425852375 | epot = -11.9241360141402 | etot = -9.13334912857974 +390000 ekin = 1.29393930260966 | erot = 1.53598035068215 | epot = -11.9632687819878 | etot = -9.13334912869599 +391000 ekin = 1.3080007445623 | erot = 1.57190984924413 | epot = -12.0132597227366 | etot = -9.13334912893016 +392000 ekin = 1.32513099179581 | erot = 1.61197584867668 | epot = -12.0704559697456 | etot = -9.13334912927313 +393000 ekin = 1.3438254300028 | erot = 1.65241448883335 | epot = -12.1295890485272 | etot = -9.13334912969108 +394000 ekin = 1.36212102398765 | erot = 1.68881012624681 | epot = -12.1842802803645 | etot = -9.13334913013003 +395000 ekin = 1.37788072140428 | erot = 1.71661593053968 | epot = -12.2278457824692 | etot = -9.13334913052525 +396000 ekin = 1.38913154512495 | erot = 1.73181112618257 | epot = -12.2542918021061 | etot = -9.1333491307986 +397000 ekin = 1.39439357479808 | erot = 1.73153617598979 | epot = -12.2592788817216 | etot = -9.13334913093374 +398000 ekin = 1.39293904659231 | erot = 1.71441550438671 | epot = -12.2407036818562 | etot = -9.13334913087719 +399000 ekin = 1.38493174777457 | erot = 1.680947663508 | epot = -12.1992285419457 | etot = -9.1333491306631 +400000 ekin = 1.37142116074094 | erot = 1.63330764197803 | epot = -12.1380779330257 | etot = -9.13334913030669 +401000 ekin = 1.35412991252425 | erot = 1.57501044311623 | epot = -12.062489485534 | etot = -9.13334912989352 +402000 ekin = 1.3351799185687 | erot = 1.51048364979967 | epot = -11.979012697774 | etot = -9.13334912940564 +403000 ekin = 1.31709653187235 | erot = 1.44458891478846 | epot = -11.8950345756004 | etot = -9.13334912893958 +404000 ekin = 1.30234590493842 | erot = 1.38198365576689 | epot = -11.8176786892416 | etot = -9.13334912853627 +405000 ekin = 1.29301391716245 | erot = 1.32673455588811 | epot = -11.7530976012896 | etot = -9.13334912823905 +406000 ekin = 1.29065467462772 | erot = 1.2820411643635 | epot = -11.7060449670181 | etot = -9.13334912802684 +407000 ekin = 1.2964323729479 | erot = 1.25006436588412 | epot = -11.6798458667523 | etot = -9.13334912792027 +408000 ekin = 1.31094700615256 | erot = 1.2319098672154 | epot = -11.6762060012851 | etot = -9.13334912791717 +409000 ekin = 1.33422438303383 | erot = 1.22763489752287 | epot = -11.6952084085727 | etot = -9.13334912801602 +410000 ekin = 1.36572014154981 | erot = 1.23628017302536 | epot = -11.7353494427884 | etot = -9.13334912821327 +411000 ekin = 1.40432668760791 | erot = 1.25592548503606 | epot = -11.7936013011463 | etot = -9.13334912850236 +412000 ekin = 1.44839088645893 | erot = 1.28379672627876 | epot = -11.8655367416066 | etot = -9.13334912886888 +413000 ekin = 1.49576795241879 | erot = 1.3164603274893 | epot = -11.9455774091926 | etot = -9.13334912928451 +414000 ekin = 1.54394920889486 | erot = 1.35014055217834 | epot = -12.027438890778 | etot = -9.13334912970475 +415000 ekin = 1.59029421705179 | erot = 1.38116660571118 | epot = -12.1048099528345 | etot = -9.13334913007151 +416000 ekin = 1.63235973909122 | erot = 1.40649922749203 | epot = -12.1722080969095 | etot = -9.13334913032622 +417000 ekin = 1.66825800489225 | erot = 1.42422016761049 | epot = -12.2258273029358 | etot = -9.13334913043303 +418000 ekin = 1.69693219837238 | erot = 1.43381449957335 | epot = -12.2640958283212 | etot = -9.13334913037547 +419000 ekin = 1.71824951894782 | erot = 1.43620625779461 | epot = -12.2878049069275 | etot = -9.13334913018508 +420000 ekin = 1.73288337430553 | erot = 1.4335082535061 | epot = -12.2997407577237 | etot = -9.13334912991204 +421000 ekin = 1.74204129532355 | erot = 1.42856028674781 | epot = -12.3039507116824 | etot = -9.13334912961099 +422000 ekin = 1.74713701807683 | erot = 1.42445618730668 | epot = -12.3049423347118 | etot = -9.13334912932833 +423000 ekin = 1.74949063384674 | erot = 1.42413436044253 | epot = -12.3069741233944 | etot = -9.13334912910517 +424000 ekin = 1.7500975464296 | erot = 1.43005641925039 | epot = -12.3135030946277 | etot = -9.13334912894769 +425000 ekin = 1.74947257256668 | erot = 1.44412400802246 | epot = -12.3269457094741 | etot = -9.13334912888491 +426000 ekin = 1.69664946387263 | erot = 1.40011304962393 | epot = -12.230111634597 | etot = -9.13334912110046 +427000 ekin = 1.76448154346123 | erot = 1.46695774970364 | epot = -12.3647884699851 | etot = -9.13334917682027 +428000 ekin = 1.77864040382666 | erot = 1.51204937412276 | epot = -12.4240389057584 | etot = -9.13334912780898 +429000 ekin = 1.77744254090577 | erot = 1.55645173379945 | epot = -12.4672434028109 | etot = -9.13334912810564 +430000 ekin = 1.76864481713832 | erot = 1.60567169371254 | epot = -12.5076656392898 | etot = -9.13334912843893 +431000 ekin = 1.7504144399296 | erot = 1.65655638514225 | epot = -12.5403199538346 | etot = -9.13334912876274 +432000 ekin = 1.72143753020831 | erot = 1.70559294341405 | epot = -12.5603796026451 | etot = -9.13334912902271 +433000 ekin = 1.68129756274101 | erot = 1.74934007551191 | epot = -12.5639867674192 | etot = -9.13334912916631 +434000 ekin = 1.63077650979853 | erot = 1.78490039303337 | epot = -12.549026031988 | etot = -9.13334912915609 +435000 ekin = 1.57198882084381 | erot = 1.81033246556218 | epot = -12.5156704153879 | etot = -9.13334912898188 +436000 ekin = 1.50828072851379 | erot = 1.82489908961103 | epot = -12.4665289467912 | etot = -9.13334912866637 +437000 ekin = 1.44388315301155 | erot = 1.82908776307981 | epot = -12.4063200443511 | etot = -9.13334912825977 +438000 ekin = 1.38337900429669 | erot = 1.82441107452496 | epot = -12.341139206648 | etot = -9.13334912782634 +439000 ekin = 1.33110407576205 | erot = 1.8130669450403 | epot = -12.2775201482284 | etot = -9.13334912742604 +440000 ekin = 1.29061754889013 | erot = 1.79757475508295 | epot = -12.2215414310745 | etot = -9.13334912710145 +441000 ekin = 1.26434687832198 | erot = 1.78048600607314 | epot = -12.1781820112667 | etot = -9.13334912687157 +442000 ekin = 1.2534498503799 | erot = 1.76421040799336 | epot = -12.1510093851086 | etot = -9.13334912673532 +443000 ekin = 1.25787308938493 | erot = 1.75093400476591 | epot = -12.1421562208312 | etot = -9.13334912668041 +444000 ekin = 1.27654491138898 | erot = 1.74256727851903 | epot = -12.1524613166026 | etot = -9.13334912669464 +445000 ekin = 1.30762960642584 | erot = 1.74066161516913 | epot = -12.1816403483655 | etot = -9.1333491267705 +446000 ekin = 1.34878485335343 | erot = 1.74626611356976 | epot = -12.2284000938288 | etot = -9.13334912690563 +447000 ekin = 1.39739993763858 | erot = 1.7597479345797 | epot = -12.2904969993197 | etot = -9.13334912710141 +448000 ekin = 1.45076649191025 | erot = 1.78060717934041 | epot = -12.3647227986042 | etot = -9.13334912735352 +449000 ekin = 1.50623999605478 | erot = 1.80738848344613 | epot = -12.4469776071518 | etot = -9.13334912765089 +450000 ekin = 1.56138908054711 | erot = 1.83773497344263 | epot = -12.532473181962 | etot = -9.13334912797229 +451000 ekin = 1.61412412964626 | erot = 1.86859865234344 | epot = -12.6160719102778 | etot = -9.13334912828812 +452000 ekin = 1.66280931630206 | erot = 1.89658548036298 | epot = -12.6927439252293 | etot = -9.13334912856426 +453000 ekin = 1.70634971637175 | erot = 1.91837476586721 | epot = -12.7580736110117 | etot = -9.13334912877277 +454000 ekin = 1.74423056750446 | erot = 1.93111374790554 | epot = -12.8086934443065 | etot = -9.13334912889654 +455000 ekin = 1.77648988409962 | erot = 1.93270291378094 | epot = -12.8425419268145 | etot = -9.13334912893392 +456000 ekin = 1.80361911556815 | erot = 1.92192628287717 | epot = -12.8588945273429 | etot = -9.13334912889758 +457000 ekin = 1.82640016706293 | erot = 1.89842961389858 | epot = -12.8581789097711 | etot = -9.13334912880958 +458000 ekin = 1.84570455026014 | erot = 1.86259298695662 | epot = -12.8416466659131 | etot = -9.13334912869634 +459000 ekin = 1.86229070171023 | erot = 1.81535342315067 | epot = -12.81099325344 | etot = -9.13334912857905 +460000 ekin = 1.87663848085934 | erot = 1.75803306182718 | epot = -12.7680206711614 | etot = -9.1333491284749 +461000 ekin = 1.88883864523247 | erot = 1.69219746384243 | epot = -12.7143852374653 | etot = -9.13334912839042 +462000 ekin = 1.89856203652347 | erot = 1.61956678027398 | epot = -12.6514779451233 | etot = -9.13334912832583 +463000 ekin = 1.90510221764509 | erot = 1.54196437877821 | epot = -12.5804157247008 | etot = -9.13334912827746 +464000 ekin = 1.90747686786675 | erot = 1.46127993198476 | epot = -12.5021059280876 | etot = -9.13334912823606 +465000 ekin = 1.90457977356165 | erot = 1.3794607009175 | epot = -12.4173896026663 | etot = -9.13334912818713 +466000 ekin = 1.89536572152317 | erot = 1.29851485172186 | epot = -12.3272297013678 | etot = -9.13334912812279 +467000 ekin = 1.8790183170995 | erot = 1.22048659414428 | epot = -12.232854039281 | etot = -9.13334912803722 +468000 ekin = 1.85509917792015 | erot = 1.147391262841 | epot = -12.1358395686905 | etot = -9.1333491279294 +469000 ekin = 1.82366605107261 | erot = 1.08110787535143 | epot = -12.0381230542277 | etot = -9.13334912780364 +470000 ekin = 1.78535216075537 | erot = 1.02324127043735 | epot = -11.9419425588581 | etot = -9.13334912766542 +471000 ekin = 1.74141051513297 | erot = 0.974982090044234 | epot = -11.8497417326976 | etot = -9.13334912752035 +472000 ekin = 1.69372019705842 | erot = 0.937000644455532 | epot = -11.7640699688868 | etot = -9.13334912737288 +473000 ekin = 1.6447363277088 | erot = 0.909402534932388 | epot = -11.6874879898697 | etot = -9.13334912722851 +474000 ekin = 1.59734995177274 | erot = 0.89175501843202 | epot = -11.6224540973017 | etot = -9.13334912709692 +475000 ekin = 1.55462885495176 | erot = 0.883174765260651 | epot = -11.5711527472053 | etot = -9.13334912699285 +476000 ekin = 1.51944866261102 | erot = 0.88245988856996 | epot = -11.5352576781141 | etot = -9.13334912693313 +477000 ekin = 1.4940824352899 | erot = 0.888250161717166 | epot = -11.5156817239363 | etot = -9.13334912692924 +478000 ekin = 1.47985622585605 | erot = 0.899197335532983 | epot = -11.5124026883723 | etot = -9.13334912698329 +479000 ekin = 1.4769537395284 | erot = 0.914115348457546 | epot = -11.5244182150811 | etot = -9.13334912709511 +480000 ekin = 1.48439477575458 | erot = 0.932072516620843 | epot = -11.5498164196191 | etot = -9.13334912724368 +481000 ekin = 1.50022741217527 | erot = 0.952423999184045 | epot = -11.586000538783 | etot = -9.13334912742371 +482000 ekin = 1.52172985963443 | erot = 0.974754211846249 | epot = -11.6298331991085 | etot = -9.13334912762786 +483000 ekin = 1.54567018241522 | erot = 0.998770450814447 | epot = -11.6777897610768 | etot = -9.13334912784716 +484000 ekin = 1.56858614723106 | erot = 1.02419763510823 | epot = -11.7261329104093 | etot = -9.13334912807003 +485000 ekin = 1.58707346955088 | erot = 1.05070585623107 | epot = -11.7711284540628 | etot = -9.1333491282808 +486000 ekin = 1.598071036031 | erot = 1.07788995424652 | epot = -11.8093101187388 | etot = -9.13334912846124 +487000 ekin = 1.59911980804437 | erot = 1.10529931942143 | epot = -11.83776825606 | etot = -9.13334912859421 +488000 ekin = 1.58856342116656 | erot = 1.13249736396192 | epot = -11.8544099137967 | etot = -9.13334912866827 +489000 ekin = 1.56566142904702 | erot = 1.15911683125775 | epot = -11.8581273889848 | etot = -9.13334912867998 +490000 ekin = 1.53060268554657 | erot = 1.18488502427314 | epot = -11.8488368384544 | etot = -9.13334912863472 +491000 ekin = 1.48443427069478 | erot = 1.20959914015972 | epot = -11.8273825393283 | etot = -9.13334912847376 +492000 ekin = 1.4293034535446 | erot = 1.23291829593332 | epot = -11.7955708778633 | etot = -9.13334912838534 +493000 ekin = 1.36749564145159 | erot = 1.25438544605084 | epot = -11.7552302157792 | etot = -9.1333491282768 +494000 ekin = 1.30137262988081 | erot = 1.27348228002541 | epot = -11.7082040380626 | etot = -9.13334912815639 +495000 ekin = 1.23360970817014 | erot = 1.28954660636146 | epot = -11.6565054425603 | etot = -9.13334912802866 +496000 ekin = 1.1637554864094 | erot = 1.3002319560863 | epot = -11.5973366205416 | etot = -9.13334917804587 +497000 ekin = 1.02574644939812 | erot = 1.24927230426314 | epot = -11.4083678755048 | etot = -9.13334912184354 +498000 ekin = 1.13339044616265 | erot = 1.24939677704399 | epot = -11.5161363891156 | etot = -9.13334916590892 +499000 ekin = 1.16434762393176 | erot = 1.25864673154956 | epot = -11.5563434800389 | etot = -9.13334912455754 +500000 ekin = 1.16768486506669 | erot = 1.25769344443893 | epot = -11.5587274345819 | etot = -9.13334912507627 +501000 ekin = 1.1755989549741 | erot = 1.25038915442576 | epot = -11.5593372343042 | etot = -9.13334912490429 +502000 ekin = 1.18926606273772 | erot = 1.23784323633009 | epot = -11.5604584237502 | etot = -9.13334912468237 +503000 ekin = 1.20982408114765 | erot = 1.22204157664294 | epot = -11.5652147822317 | etot = -9.1333491244411 +504000 ekin = 1.23811782736855 | erot = 1.20572865378404 | epot = -11.5771956053581 | etot = -9.1333491242055 +505000 ekin = 1.27460966228592 | erot = 1.19199209322116 | epot = -11.5999508795095 | etot = -9.13334912400242 +506000 ekin = 1.319280478194 | erot = 1.18393687677866 | epot = -11.636566478829 | etot = -9.13334912385632 +507000 ekin = 1.37157700900311 | erot = 1.18435118386577 | epot = -11.6892773166534 | etot = -9.13334912378454 +508000 ekin = 1.43042502721353 | erot = 1.19541187481578 | epot = -11.7591860258239 | etot = -9.13334912379463 +509000 ekin = 1.49431413372674 | erot = 1.21846596295653 | epot = -11.846129220568 | etot = -9.13334912388472 +510000 ekin = 1.56143815899816 | erot = 1.25390781315388 | epot = -11.948695096197 | etot = -9.133349124045 +511000 ekin = 1.6298540535938 | erot = 1.30115550673976 | epot = -12.064358684596 | etot = -9.13334912426245 +512000 ekin = 1.69760948238301 | erot = 1.35871536004267 | epot = -12.189673966951 | etot = -9.13334912452536 +513000 ekin = 1.76279412854663 | erot = 1.42431355746706 | epot = -12.32045681084 | etot = -9.13334912482629 +514000 ekin = 1.8234997843411 | erot = 1.49507387317685 | epot = -12.4519227826779 | etot = -9.13334912515993 +515000 ekin = 1.87772649131639 | erot = 1.56773414235994 | epot = -12.5788097591916 | etot = -9.13334912551528 +516000 ekin = 1.92332299298445 | erot = 1.63891274675724 | epot = -12.6955848656088 | etot = -9.13334912586715 +517000 ekin = 1.95805681102012 | erot = 1.70543998933825 | epot = -12.7968459265329 | etot = -9.13334912617454 +518000 ekin = 1.9798499194696 | erot = 1.76473849815008 | epot = -12.877937544009 | etot = -9.13334912638928 +519000 ekin = 1.98711819296642 | erot = 1.81518192784633 | epot = -12.935649247285 | etot = -9.13334912647229 +520000 ekin = 1.97908911077148 | erot = 1.85632478174803 | epot = -12.9687630189332 | etot = -9.13334912641371 +521000 ekin = 1.95594858056338 | erot = 1.88892760796433 | epot = -12.9782253147555 | etot = -9.13334912622781 +522000 ekin = 1.91881161738128 | erot = 1.91475582237251 | epot = -12.9669165657063 | etot = -9.13334912595252 +523000 ekin = 1.86954045343242 | erot = 1.93620351350113 | epot = -12.9390930925708 | etot = -9.13334912563722 +524000 ekin = 1.81047332181658 | erot = 1.95582271021995 | epot = -12.8996451573697 | etot = -9.13334912533321 +525000 ekin = 1.74413482435669 | erot = 1.97582576721489 | epot = -12.8533097166597 | etot = -9.1333491250881 +526000 ekin = 1.67297434024897 | erot = 1.99761678040369 | epot = -12.8039402455923 | etot = -9.13334912493961 +527000 ekin = 1.59916865616169 | erot = 2.02141684187556 | epot = -12.7539346229454 | etot = -9.13334912490811 +528000 ekin = 1.52452149634617 | erot = 2.04605877912529 | epot = -12.7039294004615 | etot = -9.13334912499007 +529000 ekin = 1.45048141637983 | erot = 2.06903286947734 | epot = -12.6528634110109 | etot = -9.13334912515376 +530000 ekin = 1.37827485203287 | erot = 2.08683821122988 | epot = -12.5984621886054 | etot = -9.13334912534265 +531000 ekin = 1.30911544825075 | erot = 2.09562136598055 | epot = -12.5380859397193 | etot = -9.13334912548803 +532000 ekin = 1.24441932206786 | erot = 2.09198653946119 | epot = -12.4697549870569 | etot = -9.13334912552781 +533000 ekin = 1.18594679653044 | erot = 2.07377924595274 | epot = -12.3930751679086 | etot = -9.13334912542548 +534000 ekin = 1.13581312461263 | erot = 2.0406294195994 | epot = -12.3097916693919 | etot = -9.1333491251799 +535000 ekin = 1.09635528031307 | erot = 1.99411201499304 | epot = -12.2238164201304 | etot = -9.13334912482426 +536000 ekin = 1.06988655695491 | erot = 1.93750945181173 | epot = -12.1407451331816 | etot = -9.13334912441493 +537000 ekin = 1.05839509271157 | erot = 1.87547351818365 | epot = -12.0672177348899 | etot = -9.13334912399464 +538000 ekin = 1.06323891385424 | erot = 1.81331424698259 | epot = -12.0099022845169 | etot = -9.13334912368006 +539000 ekin = 1.08487929969898 | erot = 1.75562392314494 | epot = -11.9738523463387 | etot = -9.13334912349475 +540000 ekin = 1.12268189022913 | erot = 1.70611667318299 | epot = -11.9621476868877 | etot = -9.13334912347558 +541000 ekin = 1.17481105395823 | erot = 1.66717481230683 | epot = -11.9753349899048 | etot = -9.13334912363973 +542000 ekin = 1.23824417790918 | erot = 1.63956314455086 | epot = -12.0111564464407 | etot = -9.13334912398066 +543000 ekin = 1.30892832432052 | erot = 1.62236761446585 | epot = -12.0646450632503 | etot = -9.13334912446392 +544000 ekin = 1.3820851450754 | erot = 1.61318872881531 | epot = -12.1286229989223 | etot = -9.13334912503159 +545000 ekin = 1.45263801176102 | erot = 1.60857948401649 | epot = -12.1945666213852 | etot = -9.13334912560772 +546000 ekin = 1.51570974605596 | erot = 1.60467377472834 | epot = -12.2537326468962 | etot = -9.13334912611191 +547000 ekin = 1.56711452712151 | erot = 1.59788800381725 | epot = -12.2983516574146 | etot = -9.13334912647585 +548000 ekin = 1.6037622182793 | erot = 1.58554162816792 | epot = -12.3226529731044 | etot = -9.13334912665713 +549000 ekin = 1.62391041626105 | erot = 1.56625626421421 | epot = -12.3235158071224 | etot = -9.13334912664713 +550000 ekin = 1.62723358008848 | erot = 1.54012357328806 | epot = -12.3007062798233 | etot = -9.13334912644672 +551000 ekin = 1.61471889891519 | erot = 1.50851459570911 | epot = -12.2565826207701 | etot = -9.13334912614583 +552000 ekin = 1.58843016682235 | erot = 1.47348936384422 | epot = -12.1952686564379 | etot = -9.1333491257713 +553000 ekin = 1.55120098109793 | erot = 1.43753302719219 | epot = -12.1220831336608 | etot = -9.13334912537071 +554000 ekin = 1.50631636213018 | erot = 1.40318755323333 | epot = -12.0428530403429 | etot = -9.13334912497942 +555000 ekin = 1.45722878986335 | erot = 1.37279698200099 | epot = -11.9633748964853 | etot = -9.133349124621 +556000 ekin = 1.40732293284981 | erot = 1.34837590639181 | epot = -11.8890479635491 | etot = -9.13334912430749 +557000 ekin = 1.35973750772659 | erot = 1.33157707039056 | epot = -11.8246637021612 | etot = -9.13334912404406 +558000 ekin = 1.31723590732733 | erot = 1.32371628032833 | epot = -11.7743013114885 | etot = -9.13334912383284 +559000 ekin = 1.28211028308911 | erot = 1.32580526483835 | epot = -11.7412646716049 | etot = -9.13334912367748 +560000 ekin = 1.25610590404642 | erot = 1.3385562626596 | epot = -11.7280112902903 | etot = -9.13334912358425 +561000 ekin = 1.2403584426308 | erot = 1.36234138770357 | epot = -11.7360489538959 | etot = -9.13334912356153 +562000 ekin = 1.23534624012421 | erot = 1.39711468447432 | epot = -11.7658100482156 | etot = -9.1333491236171 +563000 ekin = 1.24087113988208 | erot = 1.44233150298232 | epot = -11.8165517666162 | etot = -9.13334912375181 +564000 ekin = 1.25609129142822 | erot = 1.49691875867446 | epot = -11.8863591740572 | etot = -9.13334912395452 +565000 ekin = 1.27963015842373 | erot = 1.55937933470843 | epot = -11.9723586173214 | etot = -9.13334912418923 +566000 ekin = 1.30976945418227 | erot = 1.62795664725703 | epot = -12.0710752258883 | etot = -9.13334912444901 +567000 ekin = 1.34469873511096 | erot = 1.70073738336496 | epot = -12.1787852431675 | etot = -9.13334912469163 +568000 ekin = 1.38275779930543 | erot = 1.77591787229575 | epot = -12.2920247965067 | etot = -9.13334912490556 +569000 ekin = 1.42260294142073 | erot = 1.85183127901208 | epot = -12.407783345528 | etot = -9.13334912509522 +570000 ekin = 1.46311433095821 | erot = 1.92670412003837 | epot = -12.5231675763648 | etot = -9.13334912536826 +571000 ekin = 1.503277533287 | erot = 1.998531008796 | epot = -12.6351576677647 | etot = -9.13334912568171 +572000 ekin = 1.54192966726487 | erot = 2.06497613728929 | epot = -12.7402549304297 | etot = -9.1333491258755 +573000 ekin = 1.57823855406826 | erot = 2.12427016695721 | epot = -12.8358578469833 | etot = -9.13334912595785 +574000 ekin = 1.61207502224162 | erot = 2.1757020138028 | epot = -12.9211261619152 | etot = -9.13334912587075 +575000 ekin = 1.6440258217365 | erot = 2.22028441014041 | epot = -12.9976593575031 | etot = -9.13334912562622 +576000 ekin = 1.67538587678283 | erot = 2.26042238856481 | epot = -13.0691573906392 | etot = -9.13334912529152 +577000 ekin = 1.70789209378918 | erot = 2.29915883242667 | epot = -13.1404000511839 | etot = -9.13334912496807 +578000 ekin = 1.74326819508402 | erot = 2.33909725076618 | epot = -13.2157145705993 | etot = -9.13334912474906 +579000 ekin = 1.78272231838322 | erot = 2.38182643842473 | epot = -13.2978978815032 | etot = -9.13334912469522 +580000 ekin = 1.82652189373014 | erot = 2.42751679140051 | epot = -13.3873878099642 | etot = -9.13334912483355 +581000 ekin = 1.8737067517545 | erot = 2.47480205694227 | epot = -13.4818579338712 | etot = -9.13334912517445 +582000 ekin = 1.9219705257856 | erot = 2.52092715153558 | epot = -13.5762468029815 | etot = -9.13334912566034 +583000 ekin = 1.96774925896963 | erot = 2.56227660801906 | epot = -13.6633749932294 | etot = -9.13334912624074 +584000 ekin = 2.00657374540273 | erot = 2.59498886543059 | epot = -13.7349117376539 | etot = -9.13334912682061 +585000 ekin = 2.03371871575717 | erot = 2.61566274200543 | epot = -13.7827305850452 | etot = -9.13334912728264 +586000 ekin = 2.04507827703258 | erot = 2.62214006251621 | epot = -13.8005674670656 | etot = -9.13334912751683 +587000 ekin = 2.03806243485583 | erot = 2.61411994889205 | epot = -13.7855315112079 | etot = -9.13334912746004 +588000 ekin = 2.01223115184246 | erot = 2.59335030112239 | epot = -13.7389305800906 | etot = -9.13334912712576 +589000 ekin = 1.96942837554415 | erot = 2.56324673363008 | epot = -13.6660242357789 | etot = -9.13334912660463 +590000 ekin = 1.91334419958811 | erot = 2.52801524733592 | epot = -13.5747085729562 | etot = -9.13334912603221 +591000 ekin = 1.84865383330561 | erot = 2.49158313369046 | epot = -13.4735860925319 | etot = -9.13334912553585 +592000 ekin = 1.78006004419564 | erot = 2.45674050608586 | epot = -13.3701496754669 | etot = -9.13334912518538 +593000 ekin = 1.7115927976213 | erot = 2.42478693109326 | epot = -13.2697288536935 | etot = -9.13334912497898 +594000 ekin = 1.64634946405339 | erot = 2.39569805901444 | epot = -13.175396647939 | etot = -9.13334912487118 +595000 ekin = 1.58659479948916 | erot = 2.36854432557332 | epot = -13.0884882498818 | etot = -9.13334912481927 +596000 ekin = 1.53398103551393 | erot = 2.34182175785591 | epot = -13.0091519181804 | etot = -9.13334912481053 +597000 ekin = 1.4896944162256 | erot = 2.31355286210786 | epot = -12.9365964031849 | etot = -9.13334912485144 +598000 ekin = 1.45449014890386 | erot = 2.28129539496066 | epot = -12.869134668807 | etot = -9.13334912494252 +599000 ekin = 1.42868283605903 | erot = 2.24230571379847 | epot = -12.8043376749183 | etot = -9.13334912506079 +600000 ekin = 1.41215819512729 | erot = 2.19421771509236 | epot = -12.7397250351172 | etot = -9.13334912489753 +601000 ekin = 1.40437980063583 | erot = 2.136750928483 | epot = -12.6744798541796 | etot = -9.13334912506074 +602000 ekin = 1.40442466853094 | erot = 2.06863595764367 | epot = -12.6064097512931 | etot = -9.13334912511845 +603000 ekin = 1.41112302449417 | erot = 1.98998056957542 | epot = -12.5344527191411 | etot = -9.13334912507147 +604000 ekin = 1.42310135151995 | erot = 1.902745243228 | epot = -12.4591957196925 | etot = -9.13334912494458 +605000 ekin = 1.43883447822351 | erot = 1.81030632011036 | epot = -12.3824899231056 | etot = -9.13334912477171 +606000 ekin = 1.45673760095088 | erot = 1.71684240504777 | epot = -12.3069291305825 | etot = -9.13334912458388 +607000 ekin = 1.4752986371308 | erot = 1.62672298752963 | epot = -12.2353707490633 | etot = -9.13334912440289 +608000 ekin = 1.49323166610316 | erot = 1.54399943869013 | epot = -12.1705802290336 | etot = -9.13334912424029 +609000 ekin = 1.5096125661575 | erot = 1.47208306433867 | epot = -12.1150447546059 | etot = -9.13334912410968 +610000 ekin = 1.52396039431372 | erot = 1.41350705715054 | epot = -12.0708165754589 | etot = -9.13334912399469 +611000 ekin = 1.53622860047165 | erot = 1.36992443741171 | epot = -12.0395021618072 | etot = -9.13334912392386 +612000 ekin = 1.54668536626305 | erot = 1.34205362872995 | epot = -12.0220881189034 | etot = -9.13334912391043 +613000 ekin = 1.55571309695784 | erot = 1.32960894336 | epot = -12.0186711642891 | etot = -9.13334912397129 +614000 ekin = 1.5635636922184 | erot = 1.33131277562608 | epot = -12.0282255919652 | etot = -9.13334912412073 +615000 ekin = 1.57013881826808 | erot = 1.34494539761815 | epot = -12.0484333402237 | etot = -9.13334912433747 +616000 ekin = 1.5748568190406 | erot = 1.36757312206317 | epot = -12.0757790657619 | etot = -9.13334912465813 +617000 ekin = 1.57672646781355 | erot = 1.39546251366834 | epot = -12.1055381065046 | etot = -9.13334912502268 +618000 ekin = 1.57456346737936 | erot = 1.42448013453632 | epot = -12.1323927272935 | etot = -9.13334912537785 +619000 ekin = 1.56732946470231 | erot = 1.45059208152833 | epot = -12.1512706718929 | etot = -9.13334912566224 +620000 ekin = 1.55451321753977 | erot = 1.4703933445561 | epot = -12.1582556879156 | etot = -9.13334912581974 +621000 ekin = 1.5364478233846 | erot = 1.48161304590965 | epot = -12.1514099951074 | etot = -9.13334912581318 +622000 ekin = 1.51447783518414 | erot = 1.48347710481912 | epot = -12.1313040656381 | etot = -9.13334912563484 +623000 ekin = 1.49092960733081 | erot = 1.47683215248869 | epot = -12.1011108851283 | etot = -9.13334912530885 +624000 ekin = 1.46886130170072 | erot = 1.46422198591534 | epot = -12.0664324125269 | etot = -9.13334912491083 +625000 ekin = 1.45155188812679 | erot = 1.44918251594271 | epot = -12.0340835285536 | etot = -9.13334912448408 +626000 ekin = 1.44224748157941 | erot = 1.43533399591765 | epot = -12.0109306015701 | etot = -9.13334912407301 +627000 ekin = 1.44381530880005 | erot = 1.4263800535482 | epot = -12.0035444860843 | etot = -9.1333491237361 +628000 ekin = 1.4583308162013 | erot = 1.42560824875312 | epot = -12.0172881884924 | etot = -9.13334912353797 +629000 ekin = 1.48676985537066 | erot = 1.43535417577253 | epot = -12.0554731546316 | etot = -9.13334912348845 +630000 ekin = 1.52866417049136 | erot = 1.45689184513674 | epot = -12.1189051392542 | etot = -9.13334912362608 +631000 ekin = 1.58193413338903 | erot = 1.49015054897836 | epot = -12.2054338063858 | etot = -9.13334912401841 +632000 ekin = 1.64234851055617 | erot = 1.53357750659224 | epot = -12.3092751416912 | etot = -9.13334912454282 +633000 ekin = 1.70466841196976 | erot = 1.58426390210415 | epot = -12.422281439224 | etot = -9.13334912515012 +634000 ekin = 1.76318354699271 | erot = 1.63860587790906 | epot = -12.5351385506365 | etot = -9.13334912573474 +635000 ekin = 1.81242625034656 | erot = 1.69306627320957 | epot = -12.6388416497418 | etot = -9.13334912618564 +636000 ekin = 1.84805557837959 | erot = 1.74492785470348 | epot = -12.7263325594984 | etot = -9.1333491264153 +637000 ekin = 1.86755595284548 | erot = 1.79286465559487 | epot = -12.7937697348514 | etot = -9.13334912641102 +638000 ekin = 1.87047357468591 | erot = 1.83697965057624 | epot = -12.8408023514698 | etot = -9.13334912620763 +639000 ekin = 1.85817220593092 | erot = 1.87849437006802 | epot = -12.870015701881 | etot = -9.13334912588202 +640000 ekin = 1.83325502874749 | erot = 1.9193024713677 | epot = -12.8859066256289 | etot = -9.13334912551372 +641000 ekin = 1.79889805051405 | erot = 1.96149522932417 | epot = -12.8937424049968 | etot = -9.13334912515859 +642000 ekin = 1.75833330344794 | erot = 2.00701454517332 | epot = -12.8986969734767 | etot = -9.1333491248554 +643000 ekin = 1.71452400738602 | erot = 2.05742054585266 | epot = -12.905293677835 | etot = -9.13334912459635 +644000 ekin = 1.67006045206695 | erot = 2.11379950766835 | epot = -12.9172090841664 | etot = -9.13334912443105 +645000 ekin = 1.62710169193844 | erot = 2.17652829047967 | epot = -12.9369791067766 | etot = -9.13334912435848 +646000 ekin = 1.58731920571299 | erot = 2.24499987972527 | epot = -12.9656682098095 | etot = -9.13334912437126 +647000 ekin = 1.55192879850279 | erot = 2.31774723145938 | epot = -13.0030251544558 | etot = -9.13334912449359 +648000 ekin = 1.52155547404789 | erot = 2.39216849405319 | epot = -13.0470730928303 | etot = -9.13334912472921 +649000 ekin = 1.4961570117291 | erot = 2.46459269466688 | epot = -13.0940988314722 | etot = -9.13334912507625 +650000 ekin = 1.47495820408513 | erot = 2.53042613107739 | epot = -13.1387334606825 | etot = -9.13334912552003 +651000 ekin = 1.45644758276295 | erot = 2.58442104122457 | epot = -13.1742177500163 | etot = -9.13334912602877 +652000 ekin = 1.43848054670472 | erot = 2.62109720356082 | epot = -13.1929268768132 | etot = -9.13334912654768 +653000 ekin = 1.41853538647083 | erot = 2.63533318879135 | epot = -13.1872177022606 | etot = -9.13334912699846 +654000 ekin = 1.39414099594975 | erot = 2.62311445987549 | epot = -13.1506045831176 | etot = -9.13334912729239 +655000 ekin = 1.36342278664765 | erot = 2.58232798191524 | epot = -13.0790998958947 | etot = -9.1333491273318 +656000 ekin = 1.32754554560135 | erot = 2.5134399730659 | epot = -12.9743346448114 | etot = -9.13334912614414 +657000 ekin = 1.07738759792173 | erot = 2.44669612963653 | epot = -12.6574327807928 | etot = -9.13334905323454 +658000 ekin = 1.00652014230627 | erot = 2.49084781647582 | epot = -12.6307170433399 | etot = -9.13334908455785 +659000 ekin = 1.0724008501796 | erot = 2.42929901831606 | epot = -12.6350489837819 | etot = -9.13334911528626 +660000 ekin = 1.09381648980953 | erot = 2.30102308261687 | epot = -12.5281886879217 | etot = -9.1333491154953 +661000 ekin = 1.11701334338117 | erot = 2.16959631554243 | epot = -12.4199587738177 | etot = -9.1333491148941 +662000 ekin = 1.14263894058074 | erot = 2.04231481245821 | epot = -12.3183028674878 | etot = -9.13334911444888 +663000 ekin = 1.17093665277153 | erot = 1.92510458369797 | epot = -12.2293903506455 | etot = -9.13334911417605 +664000 ekin = 1.20146324496873 | erot = 1.82207009510993 | epot = -12.1568824541672 | etot = -9.13334911408858 +665000 ekin = 1.23289032447991 | erot = 1.73564836427791 | epot = -12.1018878027987 | etot = -9.13334911404089 +666000 ekin = 1.26340464455219 | erot = 1.66702592668296 | epot = -12.0637796854985 | etot = -9.13334911426337 +667000 ekin = 1.29102574814588 | erot = 1.61488086820599 | epot = -12.0392557309147 | etot = -9.13334911456284 +668000 ekin = 1.31376054134924 | erot = 1.57649712773806 | epot = -12.0236067839933 | etot = -9.13334911490603 +669000 ekin = 1.32989404565469 | erot = 1.54828621181657 | epot = -12.0115293726996 | etot = -9.13334911522832 +670000 ekin = 1.33826340890773 | erot = 1.52640844797481 | epot = -11.9980209723674 | etot = -9.13334911548489 +671000 ekin = 1.33847461323381 | erot = 1.50724764864764 | epot = -11.9790713775224 | etot = -9.13334911564091 +672000 ekin = 1.33101969554729 | erot = 1.48781306139111 | epot = -11.9521818726168 | etot = -9.13334911567844 +673000 ekin = 1.31737035051244 | erot = 1.46610228052886 | epot = -11.9168217466028 | etot = -9.13334911556153 +674000 ekin = 1.29992521798278 | erot = 1.44131241760553 | epot = -11.8745867509642 | etot = -9.13334911537591 +675000 ekin = 1.28129254582611 | erot = 1.41347048294297 | epot = -11.8281121439047 | etot = -9.13334911513566 +676000 ekin = 1.26413925333842 | erot = 1.38336835396336 | epot = -11.7808567221873 | etot = -9.13334911488549 +677000 ekin = 1.25080949630108 | erot = 1.35227525692229 | epot = -11.7364338679141 | etot = -9.13334911469074 +678000 ekin = 1.24240325884008 | erot = 1.32122246363462 | epot = -11.696974837032 | etot = -9.1333491145573 +679000 ekin = 1.23935164124878 | erot = 1.29124446460954 | epot = -11.6639452203567 | etot = -9.1333491144984 +680000 ekin = 1.24151057851806 | erot = 1.26358348831243 | epot = -11.6384431811759 | etot = -9.13334911434536 +681000 ekin = 1.24810791985433 | erot = 1.23998966300449 | epot = -11.621446697324 | etot = -9.13334911446517 +682000 ekin = 1.25738088472581 | erot = 1.22073219170803 | epot = -11.6114621910631 | etot = -9.13334911462927 +683000 ekin = 1.26715254864098 | erot = 1.20554909695223 | epot = -11.6060507604029 | etot = -9.13334911480967 +684000 ekin = 1.27521936884296 | erot = 1.19392995256969 | epot = -11.6024984363908 | etot = -9.13334911497818 +685000 ekin = 1.27965818657957 | erot = 1.18525667281503 | epot = -11.598263974498 | etot = -9.13334911510344 +686000 ekin = 1.27906445706524 | erot = 1.17887846191262 | epot = -11.5912920341683 | etot = -9.13334911519047 +687000 ekin = 1.27268261753913 | erot = 1.17407129022592 | epot = -11.5801030230249 | etot = -9.13334911525981 +688000 ekin = 1.2604191440655 | erot = 1.17007604783868 | epot = -11.5638443071319 | etot = -9.13334911522773 +689000 ekin = 1.24287938495423 | erot = 1.16656725574682 | epot = -11.5427957558581 | etot = -9.1333491151571 +690000 ekin = 1.22118240404801 | erot = 1.16336387131456 | epot = -11.5178953904218 | etot = -9.13334911505928 +691000 ekin = 1.19679867225187 | erot = 1.16037339233307 | epot = -11.4905211795311 | etot = -9.13334911494614 +692000 ekin = 1.17139142555457 | erot = 1.15758648593215 | epot = -11.4623270263143 | etot = -9.13334911482758 +693000 ekin = 1.14685376597284 | erot = 1.15519232867469 | epot = -11.4353952091881 | etot = -9.13334911454058 +694000 ekin = 1.12537035278754 | erot = 1.15368599836321 | epot = -11.4124054656034 | etot = -9.13334911445262 +695000 ekin = 1.10824764597546 | erot = 1.15324052660546 | epot = -11.394837286963 | etot = -9.13334911438207 +696000 ekin = 1.09641524899199 | erot = 1.15407441364668 | epot = -11.3838387769731 | etot = -9.13334911433448 +697000 ekin = 1.0904070695983 | erot = 1.15645735234451 | epot = -11.38021353626 | etot = -9.13334911431723 +698000 ekin = 1.09030542376263 | erot = 1.16063392710698 | epot = -11.384288465198 | etot = -9.13334911432841 +699000 ekin = 1.09552536141965 | erot = 1.16669639941866 | epot = -11.3955708752004 | etot = -9.13334911436206 +700000 ekin = 1.10527379803171 | erot = 1.17478862115977 | epot = -11.4134115336272 | etot = -9.13334911443575 +701000 ekin = 1.11851271408081 | erot = 1.18492470948308 | epot = -11.4367865380882 | etot = -9.13334911452431 +702000 ekin = 1.13395549372662 | erot = 1.19694667251851 | epot = -11.4642512808751 | etot = -9.13334911463001 +703000 ekin = 1.15018285433177 | erot = 1.21057055971553 | epot = -11.4941025287918 | etot = -9.13334911474449 +704000 ekin = 1.16576673457734 | erot = 1.2253590806033 | epot = -11.5244749300382 | etot = -9.13334911485753 +705000 ekin = 1.17938915503343 | erot = 1.24076765314262 | epot = -11.5535059231341 | etot = -9.13334911495807 +706000 ekin = 1.18994261306182 | erot = 1.2562234849481 | epot = -11.5795152130455 | etot = -9.1333491150356 +707000 ekin = 1.19660107195375 | erot = 1.271227802675 | epot = -11.6011779897101 | etot = -9.13334911508136 +708000 ekin = 1.19885615186573 | erot = 1.28546332267813 | epot = -11.6176685896339 | etot = -9.13334911509003 +709000 ekin = 1.19651981509382 | erot = 1.29888532038566 | epot = -11.6287542505396 | etot = -9.13334911506012 +710000 ekin = 1.18969957497066 | erot = 1.31177606554459 | epot = -11.6348247555099 | etot = -9.13334911499465 +711000 ekin = 1.17875387602812 | erot = 1.32474791483144 | epot = -11.6368509057608 | etot = -9.13334911490123 +712000 ekin = 1.16423391783899 | erot = 1.3386894522921 | epot = -11.6362724849217 | etot = -9.13334911479056 +713000 ekin = 1.14681758773145 | erot = 1.35466305350745 | epot = -11.6348297559169 | etot = -9.13334911467797 +714000 ekin = 1.12724173590757 | erot = 1.37373509013814 | epot = -11.6343259406232 | etot = -9.13334911457754 +715000 ekin = 1.10624050750108 | erot = 1.39681075797456 | epot = -11.636400379979 | etot = -9.13334911450333 +716000 ekin = 1.08449847089157 | erot = 1.42446438144211 | epot = -11.6423119668 | etot = -9.13334911446637 +717000 ekin = 1.06262586730495 | erot = 1.45678801962731 | epot = -11.652763001406 | etot = -9.13334911447369 +718000 ekin = 1.04116056518022 | erot = 1.49328580498647 | epot = -11.6677954846921 | etot = -9.13334911452545 +719000 ekin = 1.02059756446943 | erot = 1.53283565406262 | epot = -11.6867823331474 | etot = -9.13334911461534 +720000 ekin = 1.00144276091631 | erot = 1.57373478107468 | epot = -11.7085266567205 | etot = -9.13334911472952 +721000 ekin = 0.984282698242522 | erot = 1.61383653730724 | epot = -11.7314683503986 | etot = -9.13334911484888 +722000 ekin = 0.96985633457677 | erot = 1.65076935458374 | epot = -11.7539748041155 | etot = -9.13334911495504 +723000 ekin = 0.959109074098182 | erot = 1.68219090540371 | epot = -11.7746490945239 | etot = -9.13334911502201 +724000 ekin = 0.953206498554131 | erot = 1.70610525279805 | epot = -11.79266086639 | etot = -9.13334911503783 +725000 ekin = 0.953487871460092 | erot = 1.72112406444749 | epot = -11.8079610509059 | etot = -9.13334911499836 +726000 ekin = 0.961348420449859 | erot = 1.72664218755813 | epot = -11.8213397229199 | etot = -9.13334911491192 +727000 ekin = 0.978055187000221 | erot = 1.72290320032193 | epot = -11.8343075021185 | etot = -9.13334911479632 +728000 ekin = 1.00452582497731 | erot = 1.71095374106594 | epot = -11.8488286807165 | etot = -9.13334911467327 +729000 ekin = 1.04110137579929 | erot = 1.6925221534031 | epot = -11.8669726437713 | etot = -9.13334911456892 +730000 ekin = 1.08735958690316 | erot = 1.66981008957492 | epot = -11.8905187909846 | etot = -9.13334911450647 +731000 ekin = 1.14200418375028 | erot = 1.64524141705574 | epot = -11.9205947153098 | etot = -9.13334911450375 +732000 ekin = 1.20285318014175 | erot = 1.62119095712754 | epot = -11.9573932518408 | etot = -9.13334911457154 +733000 ekin = 1.26692596391375 | erot = 1.59976528909609 | epot = -12.000040367713 | etot = -9.13334911470313 +734000 ekin = 1.33064406417852 | erot = 1.58254289880308 | epot = -12.0465360778903 | etot = -9.13334911490874 +735000 ekin = 1.39013484388292 | erot = 1.57032898633086 | epot = -12.0938129453736 | etot = -9.13334911515987 +736000 ekin = 1.44157509139339 | erot = 1.56317476788482 | epot = -12.1380989747065 | etot = -9.13334911542827 +737000 ekin = 1.48157845589432 | erot = 1.56044545881388 | epot = -12.1753730303859 | etot = -9.13334911567766 +738000 ekin = 1.50757504377736 | erot = 1.56100911666946 | epot = -12.2019332763157 | etot = -9.13334911586885 +739000 ekin = 1.51813561812011 | erot = 1.56352092529372 | epot = -12.2150056593802 | etot = -9.13334911596641 +740000 ekin = 1.51318914848911 | erot = 1.56675183784913 | epot = -12.2132901022842 | etot = -9.13334911594593 +741000 ekin = 1.49408865829715 | erot = 1.56989906103857 | epot = -12.1973368351355 | etot = -9.13334911579981 +742000 ekin = 1.4635006153526 | erot = 1.57280025700489 | epot = -12.1696499878992 | etot = -9.13334911554169 +743000 ekin = 1.42512524133545 | erot = 1.57593310600528 | epot = -12.1344074625083 | etot = -9.13334911516759 +744000 ekin = 1.38338487585046 | erot = 1.58054361278105 | epot = -12.097277603429 | etot = -9.13334911479754 +745000 ekin = 1.34281951273833 | erot = 1.58823582840448 | epot = -12.0644044555983 | etot = -9.13334911445548 +746000 ekin = 1.30747334765346 | erot = 1.60047096980711 | epot = -12.0412934316584 | etot = -9.1333491141978 +747000 ekin = 1.28046646005551 | erot = 1.6182176866574 | epot = -12.0320332608057 | etot = -9.13334911409281 +748000 ekin = 1.26367955923863 | erot = 1.64132893143465 | epot = -12.0383576048431 | etot = -9.13334911416987 +749000 ekin = 1.2574293442035 | erot = 1.66831440024557 | epot = -12.0590928588867 | etot = -9.13334911443761 +750000 ekin = 1.26047795508238 | erot = 1.69628448614892 | epot = -12.090111556082 | etot = -9.13334911485068 +751000 ekin = 1.27026186447581 | erot = 1.72133386886134 | epot = -12.1249448486768 | etot = -9.13334911533964 +752000 ekin = 1.283395470868 | erot = 1.73919075505919 | epot = -12.1559353417358 | etot = -9.13334911580862 +753000 ekin = 1.29635957467025 | erot = 1.74596876191974 | epot = -12.1756774528089 | etot = -9.13334911621893 +754000 ekin = 1.30599158741241 | erot = 1.73885024063265 | epot = -12.1781909444329 | etot = -9.13334911638789 +755000 ekin = 1.31024888116356 | erot = 1.71683511467995 | epot = -12.1604331121845 | etot = -9.13334911634101 +756000 ekin = 1.30846938321657 | erot = 1.68097972249338 | epot = -12.1227982218014 | etot = -9.13334911609141 +757000 ekin = 1.30124985041457 | erot = 1.6341900647619 | epot = -12.0687890308653 | etot = -9.13334911568881 +758000 ekin = 1.29019641090553 | erot = 1.5807356338864 | epot = -12.0042811599959 | etot = -9.13334911520393 +759000 ekin = 1.27761222227633 | erot = 1.52554636406109 | epot = -11.9365077010358 | etot = -9.13334911469837 +760000 ekin = 1.26609069506764 | erot = 1.47348693038205 | epot = -11.8729267397083 | etot = -9.13334911425856 +761000 ekin = 1.25808964011641 | erot = 1.42869550462177 | epot = -11.8201342586616 | etot = -9.13334911392337 +762000 ekin = 1.25572222200568 | erot = 1.39407442311013 | epot = -11.7831457588643 | etot = -9.13334911374844 +763000 ekin = 1.26054534569755 | erot = 1.37090045943873 | epot = -11.7647949188315 | etot = -9.13334911369523 +764000 ekin = 1.27353435439963 | erot = 1.3588719908604 | epot = -11.7657554590514 | etot = -9.13334911379134 +765000 ekin = 1.29496682599905 | erot = 1.35616457697868 | epot = -11.7844805169703 | etot = -9.13334911399252 +766000 ekin = 1.32454629042196 | erot = 1.35977679502517 | epot = -11.8176721997099 | etot = -9.13334911426275 +767000 ekin = 1.3616395427185 | erot = 1.36618632223445 | epot = -11.8611749795076 | etot = -9.13334911455462 +768000 ekin = 1.40531019892591 | erot = 1.37181010082889 | epot = -11.9104694145835 | etot = -9.13334911482872 +769000 ekin = 1.45446512869056 | erot = 1.37353498050594 | epot = -11.9613492242367 | etot = -9.13334911504021 +770000 ekin = 1.50793050152324 | erot = 1.3692112564908 | epot = -12.0104908732501 | etot = -9.13334911523604 +771000 ekin = 1.56389616693367 | erot = 1.35775090660325 | epot = -12.0549961887947 | etot = -9.13334911525779 +772000 ekin = 1.62113703504571 | erot = 1.33970323504223 | epot = -12.0941893852765 | etot = -9.1333491151886 +773000 ekin = 1.67872851569619 | erot = 1.31702982988185 | epot = -12.1291074606401 | etot = -9.13334911506207 +774000 ekin = 1.73569257108923 | erot = 1.29264163249645 | epot = -12.1616833185078 | etot = -9.13334911492213 +775000 ekin = 1.79085656133661 | erot = 1.26988000051291 | epot = -12.1940856766607 | etot = -9.13334911481123 +776000 ekin = 1.84276100468295 | erot = 1.25197534037432 | epot = -12.2280854598157 | etot = -9.13334911475846 +777000 ekin = 1.88967118603816 | erot = 1.24159765890997 | epot = -12.26461795972 | etot = -9.13334911477187 +778000 ekin = 1.92971622260738 | erot = 1.24057583214169 | epot = -12.3036411695895 | etot = -9.13334911484046 +779000 ekin = 1.96113164254929 | erot = 1.24980912493184 | epot = -12.3442898824215 | etot = -9.13334911494034 +780000 ekin = 1.98254203386291 | erot = 1.26932045666842 | epot = -12.3852116055749 | etot = -9.13334911504359 +781000 ekin = 1.99321406405731 | erot = 1.29840823518561 | epot = -12.4249714143724 | etot = -9.13334911512944 +782000 ekin = 1.99321095940794 | erot = 1.33580885492146 | epot = -12.4623689295173 | etot = -9.13334911518788 +783000 ekin = 1.98342491293472 | erot = 1.37983642298483 | epot = -12.4966104511371 | etot = -9.13334911521755 +784000 ekin = 1.96551238429988 | erot = 1.4284937162139 | epot = -12.5273552156836 | etot = -9.13334911516984 +785000 ekin = 1.94195910112003 | erot = 1.47961348821968 | epot = -12.5549217045009 | etot = -9.13334911516119 +786000 ekin = 1.91549982326076 | erot = 1.53087711626887 | epot = -12.5797260546657 | etot = -9.13334911513605 +787000 ekin = 1.88902915933118 | erot = 1.57997565975913 | epot = -12.6023539341834 | etot = -9.13334911509308 +788000 ekin = 1.86553746554052 | erot = 1.6247864602542 | epot = -12.6236730408322 | etot = -9.13334911503745 +789000 ekin = 1.84793067284216 | erot = 1.66350572426719 | epot = -12.6447855120736 | etot = -9.13334911496424 +790000 ekin = 1.83884831412187 | erot = 1.69477325871965 | epot = -12.666970687736 | etot = -9.1333491148945 +791000 ekin = 1.84038435201533 | erot = 1.71768127848809 | epot = -12.6914147453587 | etot = -9.13334911485525 +792000 ekin = 1.85374621231307 | erot = 1.7316968379069 | epot = -12.7187921650977 | etot = -9.1333491148777 +793000 ekin = 1.87892178729802 | erot = 1.73653576924509 | epot = -12.7488066715289 | etot = -9.13334911498578 +794000 ekin = 1.9144051004557 | erot = 1.73204169928296 | epot = -12.7797959149174 | etot = -9.1333491151787 +795000 ekin = 1.9572669787258 | erot = 1.7181897621778 | epot = -12.8088058563242 | etot = -9.13334911542062 +796000 ekin = 2.003608517798 | erot = 1.6952533545956 | epot = -12.8322109880412 | etot = -9.13334911564762 +797000 ekin = 2.04914358120503 | erot = 1.66405946742261 | epot = -12.8465521644174 | etot = -9.13334911578975 +798000 ekin = 2.08995546227498 | erot = 1.62623745952976 | epot = -12.8495420376073 | etot = -9.13334911580255 +799000 ekin = 2.12309292251192 | erot = 1.58427028116718 | epot = -12.8407123193656 | etot = -9.1333491156865 +800000 ekin = 2.14682990847424 | erot = 1.5412613855981 | epot = -12.8214404095539 | etot = -9.13334911548158 +801000 ekin = 2.16058282772595 | erot = 1.50048202047544 | epot = -12.794413963447 | etot = -9.13334911524559 +802000 ekin = 2.16461511109201 | erot = 1.46486615503312 | epot = -12.7628303811552 | etot = -9.13334911503007 +803000 ekin = 2.15969104316245 | erot = 1.43661335442493 | epot = -12.7296535124556 | etot = -9.13334911486821 +804000 ekin = 2.14679128687646 | erot = 1.41698988508528 | epot = -12.6971302867205 | etot = -9.1333491147588 +805000 ekin = 2.1269206594369 | erot = 1.40638520515014 | epot = -12.666654979311 | etot = -9.13334911472395 +806000 ekin = 2.1009902826322 | erot = 1.40422932575147 | epot = -12.6385687231441 | etot = -9.1333491147604 +807000 ekin = 2.06982763841558 | erot = 1.40909451158654 | epot = -12.6122712648399 | etot = -9.13334911483777 +808000 ekin = 2.03419092297523 | erot = 1.41919422166642 | epot = -12.5867342595701 | etot = -9.13334911492846 +809000 ekin = 1.99478586655737 | erot = 1.43238858340756 | epot = -12.5605235650175 | etot = -9.13334911505257 +810000 ekin = 1.95230744546423 | erot = 1.44625258192565 | epot = -12.5319091425649 | etot = -9.133349115175 +811000 ekin = 1.90747094188561 | erot = 1.45847148723051 | epot = -12.4992915443988 | etot = -9.13334911528272 +812000 ekin = 1.86102893102452 | erot = 1.46703963548048 | epot = -12.461417681868 | etot = -9.13334911536302 +813000 ekin = 1.81416432243416 | erot = 1.47049868906966 | epot = -12.4180121266398 | etot = -9.13334911513599 +814000 ekin = 1.76902926167563 | erot = 1.4682673931058 | epot = -12.3706457700667 | etot = -9.1333491152853 +815000 ekin = 1.71533069952301 | erot = 1.45797598423648 | epot = -12.3066557947838 | etot = -9.13334911102435 +816000 ekin = 1.68468183703368 | erot = 1.43935942018725 | epot = -12.2573903676285 | etot = -9.13334911040755 +817000 ekin = 1.67569540451894 | erot = 1.42022759192546 | epot = -12.2292721045928 | etot = -9.13334910814843 +818000 ekin = 1.65431804078757 | erot = 1.40071144599652 | epot = -12.1883785945447 | etot = -9.13334910776065 +819000 ekin = 1.63740188371742 | erot = 1.38256931716521 | epot = -12.1533203082681 | etot = -9.13334910738549 +820000 ekin = 1.62512170450766 | erot = 1.3692816885284 | epot = -12.1277525000598 | etot = -9.13334910702377 +821000 ekin = 1.61915909097708 | erot = 1.36404110715986 | epot = -12.1165493048443 | etot = -9.13334910670739 +822000 ekin = 1.62172343976281 | erot = 1.36925913747977 | epot = -12.12433168376 | etot = -9.13334910651737 +823000 ekin = 1.6342749481272 | erot = 1.38616632191067 | epot = -12.1537903765466 | etot = -9.13334910650878 +824000 ekin = 1.65698382617913 | erot = 1.41459711185634 | epot = -12.2049300447282 | etot = -9.13334910669278 +825000 ekin = 1.68854753273329 | erot = 1.4530163184206 | epot = -12.2749129581921 | etot = -9.13334910703822 +826000 ekin = 1.72638863495591 | erot = 1.49875661579891 | epot = -12.3584943582429 | etot = -9.13334910748808 +827000 ekin = 1.76710423380199 | erot = 1.54839439234558 | epot = -12.4488477341237 | etot = -9.13334910797611 +828000 ekin = 1.80698482333474 | erot = 1.59818184901675 | epot = -12.538515780796 | etot = -9.13334910844446 +829000 ekin = 1.84246939969638 | erot = 1.64447465718396 | epot = -12.6202931657257 | etot = -9.13334910884533 +830000 ekin = 1.87048980343092 | erot = 1.68412933439417 | epot = -12.6879682469655 | etot = -9.13334910914043 +831000 ekin = 1.88871335827693 | erot = 1.71486645418453 | epot = -12.7369289217614 | etot = -9.13334910929997 +832000 ekin = 1.89569916791682 | erot = 1.73558694752276 | epot = -12.7646352247443 | etot = -9.13334910930477 +833000 ekin = 1.89096344935487 | erot = 1.7465944755228 | epot = -12.7709070340317 | etot = -9.13334910915404 +834000 ekin = 1.87493429544718 | erot = 1.74964392180754 | epot = -12.757927326144 | etot = -9.13334910888933 +835000 ekin = 1.84878280513965 | erot = 1.74762027308332 | epot = -12.7297521867473 | etot = -9.13334910852438 +836000 ekin = 1.81414476909328 | erot = 1.74421722088915 | epot = -12.6917110981227 | etot = -9.1333491081403 +837000 ekin = 1.77277875467125 | erot = 1.743352851396 | epot = -12.6494807138712 | etot = -9.13334910780394 +838000 ekin = 1.72624445531295 | erot = 1.74841404792614 | epot = -12.6080076108058 | etot = -9.13334910756667 +839000 ekin = 1.67568816110731 | erot = 1.76165550554388 | epot = -12.5706927741064 | etot = -9.13334910745525 +840000 ekin = 1.62179135099408 | erot = 1.78387657045747 | epot = -12.5390170289077 | etot = -9.13334910745614 +841000 ekin = 1.56488441151269 | erot = 1.81456573942591 | epot = -12.5127992584766 | etot = -9.13334910753801 +842000 ekin = 1.5051739956304 | erot = 1.85205645864684 | epot = -12.4905795619746 | etot = -9.13334910769738 +843000 ekin = 1.44300548284026 | erot = 1.89358112522043 | epot = -12.4699357158672 | etot = -9.13334910780648 +844000 ekin = 1.37906620630966 | erot = 1.93639685186046 | epot = -12.4488121660411 | etot = -9.13334910787098 +845000 ekin = 1.3144635283326 | erot = 1.97812996436157 | epot = -12.4259426005652 | etot = -9.13334910787108 +846000 ekin = 1.25068692329337 | erot = 2.01700234953403 | epot = -12.4010383806304 | etot = -9.13334910780299 +847000 ekin = 1.18947724707863 | erot = 2.05204320491501 | epot = -12.3748695596687 | etot = -9.13334910767511 +848000 ekin = 1.13265732504622 | erot = 2.08314733277916 | epot = -12.3491537653295 | etot = -9.13334910750415 +849000 ekin = 1.0819765776989 | erot = 2.11099249694429 | epot = -12.3263181819525 | etot = -9.13334910730936 +850000 ekin = 1.03899924537938 | erot = 2.1368465428431 | epot = -12.309194895335 | etot = -9.13334910711253 +851000 ekin = 1.00503792489605 | erot = 2.1623061869893 | epot = -12.3006932188196 | etot = -9.13334910693424 +852000 ekin = 0.981116857871262 | erot = 2.18901371773129 | epot = -12.303479682395 | etot = -9.13334910679242 +853000 ekin = 0.96794765222281 | erot = 2.21839549972016 | epot = -12.3196922586459 | etot = -9.1333491067029 +854000 ekin = 0.965908910688589 | erot = 2.25145766400397 | epot = -12.3507156813657 | etot = -9.13334910667314 +855000 ekin = 0.975031148292954 | erot = 2.28866143867713 | epot = -12.3970416936757 | etot = -9.13334910670566 +856000 ekin = 0.994993726119038 | erot = 2.32988587265887 | epot = -12.4582287055741 | etot = -9.13334910679616 +857000 ekin = 1.02514000046133 | erot = 2.37447147763838 | epot = -12.5329605850348 | etot = -9.13334910693512 +858000 ekin = 1.06451194043268 | erot = 2.42132581263493 | epot = -12.6191868601774 | etot = -9.13334910710976 +859000 ekin = 1.11189872921292 | erot = 2.4690621764669 | epot = -12.7143100129873 | etot = -9.13334910730746 +860000 ekin = 1.16588800432871 | erot = 2.51613734357213 | epot = -12.8153744554195 | etot = -9.13334910751864 +861000 ekin = 1.22490604809855 | erot = 2.56095681693364 | epot = -12.9192119727711 | etot = -9.13334910773888 +862000 ekin = 1.28723632580607 | erot = 2.60192847236256 | epot = -13.0225139061386 | etot = -9.13334910796994 +863000 ekin = 1.35101431938164 | erot = 2.63746581475179 | epot = -13.1218292423493 | etot = -9.13334910821584 +864000 ekin = 1.41420820518506 | erot = 2.66596355874673 | epot = -13.2135208724115 | etot = -9.13334910847976 +865000 ekin = 1.47460562928568 | erot = 2.68578195464751 | epot = -13.293736692693 | etot = -9.13334910875978 +866000 ekin = 1.52983303720507 | erot = 2.69527584728228 | epot = -13.3584579935323 | etot = -9.13334910904496 +867000 ekin = 1.57743376516521 | erot = 2.69288933097524 | epot = -13.4036722054551 | etot = -9.13334910931467 +868000 ekin = 1.61502389037011 | erot = 2.67731200502193 | epot = -13.4256850049314 | etot = -9.13334910953937 +869000 ekin = 1.64053051307895 | erot = 2.64766625529469 | epot = -13.4215458780593 | etot = -9.13334910968571 +870000 ekin = 1.65249590024763 | erot = 2.60367561918013 | epot = -13.3895206291507 | etot = -9.13334910972294 +871000 ekin = 1.65040511753613 | erot = 2.54576053416164 | epot = -13.3295147613278 | etot = -9.13334910963006 +872000 ekin = 1.63497077370745 | erot = 2.47502461265043 | epot = -13.2433444957602 | etot = -9.13334910940236 +873000 ekin = 1.60829551086259 | erot = 2.3931286467258 | epot = -13.1347732666425 | etot = -9.13334910905411 +874000 ekin = 1.57383856497734 | erot = 2.30208675137617 | epot = -13.009274424972 | etot = -9.13334910861844 +875000 ekin = 1.53613967512497 | erot = 2.20404109166097 | epot = -12.87352987493 | etot = -9.1333491081441 +876000 ekin = 1.50030007471501 | erot = 2.10106901469611 | epot = -12.7347181970994 | etot = -9.13334910768825 +877000 ekin = 1.47128183650081 | erot = 1.99505592487866 | epot = -12.599686868687 | etot = -9.1333491073075 +878000 ekin = 1.45315269234875 | erot = 1.88764504254387 | epot = -12.4741468419377 | etot = -9.13334910704512 +879000 ekin = 1.4484500959242 | erot = 1.78026193725243 | epot = -12.3620611400957 | etot = -9.13334910691912 +880000 ekin = 1.45783397194032 | erot = 1.6742050362216 | epot = -12.2653881150795 | etot = -9.13334910691757 +881000 ekin = 1.48012455416307 | erot = 1.57078382964385 | epot = -12.1842574908083 | etot = -9.13334910700134 +882000 ekin = 1.51270015736555 | erot = 1.47147015192292 | epot = -12.1175194164069 | etot = -9.13334910711841 +883000 ekin = 1.5521156829125 | erot = 1.37801244882818 | epot = -12.0634772389616 | etot = -9.13334910722095 +884000 ekin = 1.59475301549188 | erot = 1.29246300162702 | epot = -12.0205651243982 | etot = -9.13334910727928 +885000 ekin = 1.63734681491784 | erot = 1.21709221484899 | epot = -11.987788137051 | etot = -9.13334910728419 +886000 ekin = 1.67731211299753 | erot = 1.15420415260206 | epot = -11.9648653728432 | etot = -9.13334910724361 +887000 ekin = 1.71288068345211 | erot = 1.10590165063598 | epot = -11.9521314412624 | etot = -9.13334910717432 +888000 ekin = 1.74309500656667 | erot = 1.073858345309 | epot = -11.9503024589714 | etot = -9.13334910709569 +889000 ekin = 1.76770969091059 | erot = 1.05913784424355 | epot = -11.9601966421812 | etot = -9.13334910702711 +890000 ekin = 1.78703240996087 | erot = 1.06207375035243 | epot = -11.9824552673003 | etot = -9.13334910698695 +891000 ekin = 1.80172329224743 | erot = 1.08220747466363 | epot = -12.0172798739031 | etot = -9.13334910699207 +892000 ekin = 1.81257293682698 | erot = 1.11828058018285 | epot = -12.0642026240651 | etot = -9.13334910705524 +893000 ekin = 1.82028982711598 | erot = 1.16828769625041 | epot = -12.1219266305465 | etot = -9.13334910718006 +894000 ekin = 1.82533649728439 | erot = 1.22960280171497 | epot = -12.1882884063595 | etot = -9.13334910736016 +895000 ekin = 1.82785071659798 | erot = 1.29918775470991 | epot = -12.2603875788833 | etot = -9.13334910757539 +896000 ekin = 1.82766966748232 | erot = 1.37387583336083 | epot = -12.3348946086393 | etot = -9.13334910779613 +897000 ekin = 1.82444603808568 | erot = 1.45069893543788 | epot = -12.4084940815126 | etot = -9.13334910798906 +898000 ekin = 1.81781661006261 | erot = 1.52720356355833 | epot = -12.4783692817472 | etot = -9.13334910812629 +899000 ekin = 1.80756915109973 | erot = 1.60168843027914 | epot = -12.5426066895709 | etot = -9.13334910819201 +900000 ekin = 1.79375843956275 | erot = 1.67330364930424 | epot = -12.6004111970548 | etot = -9.13334910818785 +901000 ekin = 1.77674318476286 | erot = 1.74197941464704 | epot = -12.6520717075409 | etot = -9.13334910813097 +902000 ekin = 1.75714245728886 | erot = 1.80819394407444 | epot = -12.6986855094139 | etot = -9.1333491080506 +903000 ekin = 1.73573344441515 | erot = 1.8726332599067 | epot = -12.7417158123006 | etot = -9.13334910797871 +904000 ekin = 1.71332625908481 | erot = 1.93582474192408 | epot = -12.7825001089508 | etot = -9.13334910794195 +905000 ekin = 1.69065428570243 | erot = 1.997832484398 | epot = -12.8218358780556 | etot = -9.13334910795518 +906000 ekin = 1.66831072855943 | erot = 2.05808381417934 | epot = -12.859743650758 | etot = -9.13334910801925 +907000 ekin = 1.64674588303732 | erot = 2.11535919821992 | epot = -12.8954541893767 | etot = -9.13334910811944 +908000 ekin = 1.62631907113895 | erot = 2.16793324010744 | epot = -12.9276014194806 | etot = -9.13334910823417 +909000 ekin = 1.60738004100341 | erot = 2.21381581981552 | epot = -12.9545449691592 | etot = -9.13334910834033 +910000 ekin = 1.59034402491449 | erot = 2.25102295599486 | epot = -12.9747160893305 | etot = -9.13334910842113 +911000 ekin = 1.57572782711068 | erot = 2.27781488081605 | epot = -12.9868918163945 | etot = -9.13334910846772 +912000 ekin = 1.56413054683431 | erot = 2.29287003003294 | epot = -12.9903496853461 | etot = -9.13334910847881 +913000 ekin = 1.55616398737755 | erot = 2.29539983333496 | epot = -12.9849129291696 | etot = -9.13334910845707 +914000 ekin = 1.55235379274356 | erot = 2.28522760386229 | epot = -12.9709305050114 | etot = -9.13334910840559 +915000 ekin = 1.55303636075837 | erot = 2.26284508696368 | epot = -12.9492305560505 | etot = -9.1333491083285 +916000 ekin = 1.558270033732 | erot = 2.2294333936006 | epot = -12.9210525355647 | etot = -9.13334910823207 +917000 ekin = 1.56776924055716 | erot = 2.18681551598127 | epot = -12.8879338646653 | etot = -9.13334910812686 +918000 ekin = 1.58086450735507 | erot = 2.13731406706164 | epot = -12.8515276824452 | etot = -9.13334910802845 +919000 ekin = 1.59649190921421 | erot = 2.08351907893672 | epot = -12.8133600961037 | etot = -9.13334910795277 +920000 ekin = 1.61321892883505 | erot = 2.02800735916499 | epot = -12.7745753959123 | etot = -9.13334910791221 +921000 ekin = 1.62931395437706 | erot = 1.97307497750766 | epot = -12.7357380397973 | etot = -9.13334910791261 +922000 ekin = 1.64286104746755 | erot = 1.92053870341123 | epot = -12.6967488588289 | etot = -9.1333491079501 +923000 ekin = 1.65191234391208 | erot = 1.87163759208356 | epot = -12.6568990440091 | etot = -9.13334910801345 +924000 ekin = 1.6546620620163 | erot = 1.82703710613629 | epot = -12.6150482762386 | etot = -9.13334910808597 +925000 ekin = 1.64962158356488 | erot = 1.78691680128824 | epot = -12.5698874930026 | etot = -9.13334910814945 +926000 ekin = 1.63577435706327 | erot = 1.75111283231059 | epot = -12.5202362975603 | etot = -9.13334910818647 +927000 ekin = 1.61269412581393 | erot = 1.71928618608138 | epot = -12.4653294200783 | etot = -9.13334910818301 +928000 ekin = 1.58061327338809 | erot = 1.69109387513091 | epot = -12.4050562566481 | etot = -9.13334910812912 +929000 ekin = 1.54043465718972 | erot = 1.66634444993707 | epot = -12.3401282151473 | etot = -9.13334910802047 +930000 ekin = 1.49368612297313 | erot = 1.64511875929247 | epot = -12.272153990125 | etot = -9.13334910785945 +931000 ekin = 1.44242020036052 | erot = 1.6278309239395 | epot = -12.2036002319575 | etot = -9.13334910765746 +932000 ekin = 1.38906420478282 | erot = 1.61520048767775 | epot = -12.137613799896 | etot = -9.13334910743542 +933000 ekin = 1.33622958396584 | erot = 1.60811568409894 | epot = -12.0776943752874 | etot = -9.13334910722262 +934000 ekin = 1.28649486983533 | erot = 1.60739378972487 | epot = -12.0272377666147 | etot = -9.13334910705454 +935000 ekin = 1.24218246526101 | erot = 1.6134791908304 | epot = -11.9890107630556 | etot = -9.13334910696424 +936000 ekin = 1.20515312898663 | erot = 1.62614770365626 | epot = -11.9646499396199 | etot = -9.13334910697703 +937000 ekin = 1.17664231217631 | erot = 1.64429583354369 | epot = -11.9542872528244 | etot = -9.13334910710443 +938000 ekin = 1.15716006421835 | erot = 1.66588444174823 | epot = -11.956393613306 | etot = -9.13334910733941 +939000 ekin = 1.14647171712446 | erot = 1.68810326831248 | epot = -11.9679240930837 | etot = -9.1333491076468 +940000 ekin = 1.14367004082762 | erot = 1.70771457433182 | epot = -11.9847337231556 | etot = -9.13334910799618 +941000 ekin = 1.14733884564953 | erot = 1.72149292699345 | epot = -12.0021808809647 | etot = -9.13334910832173 +942000 ekin = 1.15580134682141 | erot = 1.72687300439486 | epot = -12.0160234597784 | etot = -9.13334910856215 +943000 ekin = 1.16743729515031 | erot = 1.7224993662459 | epot = -12.0232857700611 | etot = -9.13334910866491 +944000 ekin = 1.18103106476093 | erot = 1.70858712462871 | epot = -12.0229672979909 | etot = -9.13334910860129 +945000 ekin = 1.19606804455176 | erot = 1.68696892705712 | epot = -12.0163860799919 | etot = -9.133349108383 +946000 ekin = 1.21284058110716 | erot = 1.66075870248008 | epot = -12.0069483916594 | etot = -9.13334910807221 +947000 ekin = 1.2322221057333 | erot = 1.6336701113832 | epot = -11.9992413248876 | etot = -9.1333491077711 +948000 ekin = 1.25509690716023 | erot = 1.60916358070824 | epot = -11.997609595455 | etot = -9.13334910758657 +949000 ekin = 1.28167104221162 | erot = 1.58969080392993 | epot = -12.0047109537215 | etot = -9.13334910757998 +950000 ekin = 1.31105510038426 | erot = 1.57628415673958 | epot = -12.0206883648617 | etot = -9.13334910773781 +951000 ekin = 1.34140314928851 | erot = 1.56859135849483 | epot = -12.043343615766 | etot = -9.13334910798267 +952000 ekin = 1.37054117669026 | erot = 1.56526000759141 | epot = -12.0691502925028 | etot = -9.13334910822116 +953000 ekin = 1.39670348101754 | erot = 1.5644462174252 | epot = -12.0944988068345 | etot = -9.13334910839174 +954000 ekin = 1.41897529237989 | erot = 1.56423287015224 | epot = -12.1165572710139 | etot = -9.13334910848181 +955000 ekin = 1.43729048070498 | erot = 1.56287479953566 | epot = -12.1335143887518 | etot = -9.13334910851119 +956000 ekin = 1.45211066332637 | erot = 1.55892938548462 | epot = -12.1443891573166 | etot = -9.13334910850562 +957000 ekin = 1.46402190623229 | erot = 1.55132217597032 | epot = -12.1486931906856 | etot = -9.13334910848299 +958000 ekin = 1.47342593725725 | erot = 1.53954965712618 | epot = -12.1463247028191 | etot = -9.13334910843566 +959000 ekin = 1.48038578495096 | erot = 1.52394133602091 | epot = -12.1376762293307 | etot = -9.13334910835885 +960000 ekin = 1.48460604034335 | erot = 1.50575363437721 | epot = -12.1237087829657 | etot = -9.13334910824515 +961000 ekin = 1.48549975936425 | erot = 1.48721075412639 | epot = -12.106059621583 | etot = -9.1333491080924 +962000 ekin = 1.48229853496739 | erot = 1.47141202583365 | epot = -12.0870596687075 | etot = -9.13334910790648 +963000 ekin = 1.47417603272498 | erot = 1.4621024086719 | epot = -12.0696275490985 | etot = -9.13334910770162 +964000 ekin = 1.46036644525383 | erot = 1.46332191688609 | epot = -12.0570374696365 | etot = -9.13334910749659 +965000 ekin = 1.44026662182329 | erot = 1.47896324785884 | epot = -12.052578977 | etot = -9.13334910731783 +966000 ekin = 1.4135158340093 | erot = 1.51227943251122 | epot = -12.0591443737113 | etot = -9.13334910719082 +967000 ekin = 1.38005134112541 | erot = 1.56539665061944 | epot = -12.0787970988851 | etot = -9.13334910714022 +968000 ekin = 1.34025482724918 | erot = 1.63885686276601 | epot = -12.1124607971915 | etot = -9.13334910717636 +969000 ekin = 1.29476921981899 | erot = 1.73132793710009 | epot = -12.1594462642422 | etot = -9.13334910732313 +970000 ekin = 1.24442005393169 | erot = 1.83972520711888 | epot = -12.2174943685907 | etot = -9.13334910754013 +971000 ekin = 1.19046696427576 | erot = 1.95943091408832 | epot = -12.2832469861607 | etot = -9.13334910779659 +972000 ekin = 1.13463097113848 | erot = 2.08475088502066 | epot = -12.3527309642089 | etot = -9.1333491080498 +973000 ekin = 1.07911059567929 | erot = 2.20953944501601 | epot = -12.4219991489535 | etot = -9.13334910825824 +974000 ekin = 1.02657367041509 | erot = 2.32774347839951 | epot = -12.4876662572392 | etot = -9.13334910842461 +975000 ekin = 0.979977932766863 | erot = 2.43392801404157 | epot = -12.5472550552954 | etot = -9.13334910848701 +976000 ekin = 0.94230488709895 | erot = 2.52399013955653 | epot = -12.5996441351294 | etot = -9.13334910847391 +977000 ekin = 0.91633529570579 | erot = 2.59517570124248 | epot = -12.6448601053594 | etot = -9.13334910841115 +978000 ekin = 0.90431642289214 | erot = 2.64601698757991 | epot = -12.6836825188045 | etot = -9.13334910833241 +979000 ekin = 0.907654941510261 | erot = 2.6761270404601 | epot = -12.71713109024 | etot = -9.13334910826961 +980000 ekin = 0.926700183438494 | erot = 2.68592744664267 | epot = -12.7459767383264 | etot = -9.13334910824523 +981000 ekin = 0.960659745242717 | erot = 2.67638285527776 | epot = -12.7703917087879 | etot = -9.13334910826741 +982000 ekin = 1.00766017971564 | erot = 2.64879736701281 | epot = -12.7898066550596 | etot = -9.13334910833116 +983000 ekin = 1.06493892794523 | erot = 2.60470505316476 | epot = -12.8029930895281 | etot = -9.13334910841806 +984000 ekin = 1.12913508942421 | erot = 2.54586103455826 | epot = -12.8083452324831 | etot = -9.13334910850068 +985000 ekin = 1.19663599745925 | erot = 2.47431116852314 | epot = -12.8042962745322 | etot = -9.1333491085498 +986000 ekin = 1.26393164267929 | erot = 2.39249159638855 | epot = -12.7897723476083 | etot = -9.13334910854048 +987000 ekin = 1.32792910236438 | erot = 2.30329384117695 | epot = -12.7645720520012 | etot = -9.13334910845985 +988000 ekin = 1.3861859405166 | erot = 2.21003704541747 | epot = -12.7295720942441 | etot = -9.13334910831006 +989000 ekin = 1.43703663165014 | erot = 2.11631776636421 | epot = -12.6867035061226 | etot = -9.13334910810827 +990000 ekin = 1.47960743025892 | erot = 2.02574976476802 | epot = -12.6387063029087 | etot = -9.13334910788175 +991000 ekin = 1.513737246522 | erot = 1.9416427247741 | epot = -12.5887290789572 | etot = -9.13334910766114 +992000 ekin = 1.53983818592274 | erot = 1.86668512516562 | epot = -12.5398724185622 | etot = -9.13334910747385 +993000 ekin = 1.55873490673449 | erot = 1.802689820056 | epot = -12.4947738341302 | etot = -9.13334910733969 +994000 ekin = 1.57151651514591 | erot = 1.75043914206451 | epot = -12.4553047644786 | etot = -9.1333491072682 +995000 ekin = 1.57942173435718 | erot = 1.70964079469539 | epot = -12.4224116363128 | etot = -9.1333491072602 +996000 ekin = 1.58376261672296 | erot = 1.67898574513455 | epot = -12.3960974691663 | etot = -9.13334910730874 +997000 ekin = 1.5858787857511 | erot = 1.65629050261201 | epot = -12.375518395765 | etot = -9.13334910740189 +998000 ekin = 1.58710748471057 | erot = 1.63870906511977 | epot = -12.3591656573538 | etot = -9.13334910752346 +999000 ekin = 1.5887560319907 | erot = 1.62299637539511 | epot = -12.3451015150432 | etot = -9.13334910765744 +1000000 ekin = 1.59207001214641 | erot = 1.60581739808838 | epot = -12.3312365180167 | etot = -9.13334910778188 + 1000000 0.11793111 -1.2674127 0.034288999 -1.0739167 -1.3883882e-05 64000 +Loop time of 12.7173 on 4 procs for 1000000 steps with 10 atoms + +Performance: 67939.084 tau/day, 78633.199 timesteps/s +99.6% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 2.8787 | 4.0355 | 6.8248 | 81.1 | 31.73 +Bond | 0.17702 | 0.24819 | 0.33387 | 12.1 | 1.95 +Neigh | 0.011662 | 0.011722 | 0.011792 | 0.0 | 0.09 +Comm | 3.0536 | 6.1653 | 7.5423 | 73.5 | 48.48 +Output | 0.074083 | 0.07729 | 0.082929 | 1.2 | 0.61 +Modify | 0.52866 | 0.63564 | 0.74059 | 12.0 | 5.00 +Other | | 1.544 | | | 12.14 + +Nlocal: 2.50000 ave 4 max 1 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Nghost: 7.50000 ave 9 max 6 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Neighs: 9.25000 ave 19 max 5 min +Histogram: 2 1 0 0 0 0 0 0 0 1 + +Total # of neighbors = 37 +Ave neighs/atom = 3.7000000 +Ave special neighs/atom = 3.6000000 +Neighbor list builds = 1000 +Dangerous builds = 0 + +write_data last_config.${number}.* nocoeff +write_data last_config.1.* nocoeff +System init for write_data ... +#write_restart last_config.${number}.* +Total wall time: 0:00:12 diff --git a/examples/PACKAGES/cgdna/examples/oxDNA/duplex2/in.duplex2 b/examples/PACKAGES/cgdna/examples/oxDNA/duplex2/in.duplex2 index 6a6310b7f0..de0ce851fd 100644 --- a/examples/PACKAGES/cgdna/examples/oxDNA/duplex2/in.duplex2 +++ b/examples/PACKAGES/cgdna/examples/oxDNA/duplex2/in.duplex2 @@ -7,7 +7,7 @@ units lj dimension 3 -newton off +newton on boundary p p p @@ -67,3 +67,4 @@ dump_modify out format line "%d %d %d %22.15le %22.15le %22.15le %d %d %d %22 run 1000000 write_data last_config.${number}.* nocoeff +#write_restart last_config.${number}.* diff --git a/examples/PACKAGES/cgdna/examples/oxDNA/duplex2/log.27May21.duplex2.g++.1 b/examples/PACKAGES/cgdna/examples/oxDNA/duplex2/log.27May21.duplex2.g++.1 deleted file mode 100644 index f9b5a909eb..0000000000 --- a/examples/PACKAGES/cgdna/examples/oxDNA/duplex2/log.27May21.duplex2.g++.1 +++ /dev/null @@ -1,1172 +0,0 @@ -LAMMPS (27 May 2021) -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 oxdna -WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (../atom_vec_hybrid.cpp:157) -atom_modify sort 0 1.0 - -# Pair interactions require lists of neighbours to be calculated -neighbor 2.0 bin -neigh_modify every 1 delay 0 check yes - -read_data data.duplex2 -Reading data file ... - orthogonal box = (-20.000000 -20.000000 -20.000000) to (20.000000 20.000000 20.000000) - 1 by 1 by 1 MPI processor grid - reading atoms ... - 16 atoms - reading velocities ... - 16 velocities - scanning bonds ... - 2 = max bonds/atom - 16 ellipsoids - reading bonds ... - 13 bonds -Finding 1-2 1-3 1-4 neighbors ... - special bond factors lj: 0 0 0 - special bond factors coul: 0 0 0 - 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 = 0.000 seconds - read_data CPU = 0.003 seconds - -set atom * mass 3.1575 -Setting atom values ... - 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 -special_bonds lj 0 1 1 -Finding 1-2 1-3 1-4 neighbors ... - special bond factors lj: 0 1 1 - special bond factors coul: 0 0 0 - 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 = 0.000 seconds - -# 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 0.75 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 0.75 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/asphere -fix 2 all langevin ${T} ${T} 2.5 457145 angmom 10 -fix 2 all langevin 0.1 ${T} 2.5 457145 angmom 10 -fix 2 all langevin 0.1 0.1 2.5 457145 angmom 10 - -timestep 1e-5 - -#comm_style tiled -fix 3 all balance 1000 1.03 shift xyz 10 1.03 -comm_modify cutoff 3.8 - -compute quat all property/atom quatw quati quatj quatk - -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}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz -dump out all custom 1000 out.${number}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz -dump out all custom 1000 out.2.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz -dump_modify out sort id -dump_modify out format line "%d %d %d %22.15le %22.15le %22.15le %d %d %d %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le" - -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 = 2.9560004 - ghost atom cutoff = 3.8 - binsize = 1.4780002, bins = 28 28 28 - 4 neighbor lists, perpetual/occasional/extra = 4 0 0 - (1) pair oxdna/excv, perpetual - attributes: half, newton off - pair build: half/bin/newtoff - stencil: full/bin/3d - bin: standard - (2) pair oxdna/hbond, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (3) pair oxdna/xstk, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (4) pair oxdna/coaxstk, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none -0 ekin = 2.70475393009871 | erot = 2.80172072918779 | epot = -21.9967648054699 | etot = -16.4902901461834 -Per MPI rank memory allocation (min/avg/max) = 9.326 | 9.326 | 9.326 Mbytes -Step Temp E_pair E_mol TotEng Press Volume - 0 0.12021129 -1.3914531 0.016655298 -1.2057507 5.174549e-05 64000 -1000 ekin = 2.68462004451395 | erot = 2.58605420555131 | epot = -21.8105393794712 | etot = -16.5398651294059 -2000 ekin = 2.60963739095655 | erot = 2.48175619043154 | epot = -21.6459705488588 | etot = -16.5545769674707 -3000 ekin = 2.63989588847182 | erot = 2.46363051573262 | epot = -21.5254922679992 | etot = -16.4219658637948 -4000 ekin = 2.5752038952926 | erot = 2.37178501784054 | epot = -21.4327542438291 | etot = -16.485765330696 -5000 ekin = 2.5044104280733 | erot = 2.08769632851087 | epot = -21.3521450303024 | etot = -16.7600382737182 -6000 ekin = 2.36107642071569 | erot = 2.35003179412404 | epot = -21.2782010260872 | etot = -16.5670928112474 -7000 ekin = 2.37495351372023 | erot = 2.16846238087391 | epot = -21.2534688435259 | etot = -16.7100529489317 -8000 ekin = 2.42775724176585 | erot = 2.14686490397956 | epot = -21.2553298683528 | etot = -16.6807077226074 -9000 ekin = 2.31422464867069 | erot = 1.8637862252403 | epot = -21.2852707364932 | etot = -17.1072598625822 -10000 ekin = 2.3275093348898 | erot = 1.94087852055649 | epot = -21.3429178830636 | etot = -17.0745300276173 -11000 ekin = 2.23983345215334 | erot = 2.16573111806156 | epot = -21.4294123399217 | etot = -17.0238477697068 -12000 ekin = 2.24948652666018 | erot = 2.32563449403286 | epot = -21.5368720528797 | etot = -16.9617510321867 -13000 ekin = 2.3141269026489 | erot = 2.54687184991595 | epot = -21.62467553135 | etot = -16.7636767787851 -14000 ekin = 2.30456735091101 | erot = 2.82813231901192 | epot = -21.6854822284275 | etot = -16.5527825585046 -15000 ekin = 2.41196948877884 | erot = 2.60315540839484 | epot = -21.7080540027112 | etot = -16.6929291055375 -16000 ekin = 2.32930626459584 | erot = 2.77308393740008 | epot = -21.6887196306942 | etot = -16.5863294286983 -17000 ekin = 2.39617472660391 | erot = 3.03091034756258 | epot = -21.6395184677655 | etot = -16.2124333935991 -18000 ekin = 2.3327950089553 | erot = 3.14341710049 | epot = -21.5741278170259 | etot = -16.0979157075806 -19000 ekin = 2.42845349180327 | erot = 2.98452732659579 | epot = -21.4895578941597 | etot = -16.0765770757607 -20000 ekin = 2.58234763441785 | erot = 3.33252070318004 | epot = -21.3975543217035 | etot = -15.4826859841056 -21000 ekin = 2.6449455763858 | erot = 3.32881968524127 | epot = -21.3229796202747 | etot = -15.3492143586476 -22000 ekin = 2.65030022474644 | erot = 3.26762562263436 | epot = -21.2713919939756 | etot = -15.3534661465948 -23000 ekin = 2.74232842321963 | erot = 2.85782586045795 | epot = -21.2433172110301 | etot = -15.6431629273525 -24000 ekin = 2.70913362671021 | erot = 2.5614570464177 | epot = -21.2492397215426 | etot = -15.9786490484147 -25000 ekin = 2.71785549515017 | erot = 2.45020590769023 | epot = -21.2696953560915 | etot = -16.1016339532511 -26000 ekin = 2.80969274934563 | erot = 2.57761600133559 | epot = -21.3121170333524 | etot = -15.9248082826712 -27000 ekin = 2.90228693281849 | erot = 2.52543294446069 | epot = -21.3618959826307 | etot = -15.9341761053516 -28000 ekin = 2.80577992946705 | erot = 2.42942187536901 | epot = -21.4238267965374 | etot = -16.1886249917014 -29000 ekin = 2.84024245066251 | erot = 2.37728970052671 | epot = -21.5220045306241 | etot = -16.3044723794349 -30000 ekin = 2.91820846152589 | erot = 2.5285825532428 | epot = -21.6452589795617 | etot = -16.198467964793 -31000 ekin = 3.01591597087963 | erot = 2.66934437756135 | epot = -21.7837708816784 | etot = -16.0985105332374 -32000 ekin = 3.18554066714555 | erot = 2.70126504453976 | epot = -21.9266237283442 | etot = -16.0398180166589 -33000 ekin = 3.4559109786996 | erot = 3.05486835802113 | epot = -22.0467287622724 | etot = -15.5359494255517 -34000 ekin = 3.47254829729221 | erot = 3.41663527351813 | epot = -22.1468381626759 | etot = -15.2576545918655 -35000 ekin = 3.45946416093007 | erot = 3.2177601439385 | epot = -22.2021645741413 | etot = -15.5249402692727 -36000 ekin = 3.38072119723012 | erot = 2.9889184383328 | epot = -22.202497862958 | etot = -15.8328582273951 -37000 ekin = 3.29783742910404 | erot = 2.73521555931908 | epot = -22.1657123704834 | etot = -16.1326593820603 -38000 ekin = 3.33959958296025 | erot = 2.617783203284 | epot = -22.1041970676609 | etot = -16.1468142814166 -39000 ekin = 3.23639805960126 | erot = 2.58373522106731 | epot = -22.0096421543482 | etot = -16.1895088736796 -40000 ekin = 3.11586138662875 | erot = 2.19624820863949 | epot = -21.8962581958557 | etot = -16.5841486005874 -41000 ekin = 3.04246623801461 | erot = 2.23321889509951 | epot = -21.807787363566 | etot = -16.5321022304519 -42000 ekin = 2.84983279602751 | erot = 2.80264211079703 | epot = -21.748255605817 | etot = -16.0957806989924 -43000 ekin = 2.79124232412409 | erot = 2.40517464805221 | epot = -21.704091232696 | etot = -16.5076742605197 -44000 ekin = 2.66237577064431 | erot = 2.48075679823103 | epot = -21.6865985692202 | etot = -16.5434660003448 -45000 ekin = 2.57941183432903 | erot = 2.51210561132975 | epot = -21.7100580821224 | etot = -16.6185406364637 -46000 ekin = 2.732761778313 | erot = 2.72002755015638 | epot = -21.7400457171799 | etot = -16.2872563887105 -47000 ekin = 2.64234876254598 | erot = 2.59091566156289 | epot = -21.7975985084293 | etot = -16.5643340843204 -48000 ekin = 2.59173469012523 | erot = 2.43590670780657 | epot = -21.8709604205579 | etot = -16.8433190226261 -49000 ekin = 2.72309795319076 | erot = 2.23156431391338 | epot = -21.9468429014909 | etot = -16.9921806343868 -50000 ekin = 2.84714836170718 | erot = 1.99663528516206 | epot = -22.0121784873832 | etot = -17.168394840514 -51000 ekin = 2.89884791688871 | erot = 1.91491454776677 | epot = -22.0530950349948 | etot = -17.2393325703393 -52000 ekin = 3.03617525579655 | erot = 2.19848391536796 | epot = -22.0866976985223 | etot = -16.8520385273578 -53000 ekin = 2.9917537491504 | erot = 2.39711100098148 | epot = -22.1010575333115 | etot = -16.7121927831796 -54000 ekin = 2.99574935861399 | erot = 2.32745187661848 | epot = -22.1028140124057 | etot = -16.7796127771732 -55000 ekin = 2.99570982560687 | erot = 2.49897185698991 | epot = -22.105723856857 | etot = -16.6110421742602 -56000 ekin = 2.94925439949785 | erot = 2.44012089769545 | epot = -22.0870769441157 | etot = -16.6977016469224 -57000 ekin = 2.94734500065235 | erot = 2.12984920172191 | epot = -22.0412734212001 | etot = -16.9640792188258 -58000 ekin = 2.8195513388404 | erot = 2.13458872869613 | epot = -21.9788636009448 | etot = -17.0247235334083 -59000 ekin = 2.70811531854734 | erot = 2.38980716247399 | epot = -21.8949081752973 | etot = -16.7969856942759 -60000 ekin = 2.70414157935546 | erot = 2.55940091198391 | epot = -21.7861093627115 | etot = -16.5225668713721 -61000 ekin = 2.65859389245694 | erot = 2.53396073555877 | epot = -21.6569039895118 | etot = -16.4643493614961 -62000 ekin = 2.60219558362528 | erot = 2.22515394919042 | epot = -21.5116333689022 | etot = -16.6842838360865 -63000 ekin = 2.63153399947686 | erot = 2.22422110021206 | epot = -21.3652621775789 | etot = -16.50950707789 -64000 ekin = 2.74532788694548 | erot = 2.1852310955141 | epot = -21.2714335683308 | etot = -16.3408745858712 -65000 ekin = 2.72054938384344 | erot = 2.0734388946021 | epot = -21.2024805852124 | etot = -16.4084923067669 -66000 ekin = 2.58244112846417 | erot = 2.07735193876559 | epot = -21.1764160570954 | etot = -16.5166229898656 -67000 ekin = 2.57755413160866 | erot = 2.44046690225453 | epot = -21.1906023260749 | etot = -16.1725812922117 -68000 ekin = 2.48736395314817 | erot = 2.12758461162315 | epot = -21.2185147422317 | etot = -16.6035661774604 -69000 ekin = 2.41843849956018 | erot = 2.1851511208093 | epot = -21.2498143720114 | etot = -16.6462247516419 -70000 ekin = 2.42405639999474 | erot = 1.95650329930019 | epot = -21.2748182794301 | etot = -16.8942585801352 -71000 ekin = 2.43121308276011 | erot = 1.85632548443193 | epot = -21.3045707498285 | etot = -17.0170321826365 -72000 ekin = 2.50008703688388 | erot = 1.59919455914919 | epot = -21.3493737552797 | etot = -17.2500921592466 -73000 ekin = 2.68616751062556 | erot = 1.88927937064788 | epot = -21.3998788656788 | etot = -16.8244319844054 -74000 ekin = 2.7264265029667 | erot = 1.98526997108522 | epot = -21.439395334657 | etot = -16.7276988606051 -75000 ekin = 2.82872762184215 | erot = 2.08391491924432 | epot = -21.4749344303949 | etot = -16.5622918893084 -76000 ekin = 2.90099143523702 | erot = 2.16095088121797 | epot = -21.493537150752 | etot = -16.431594834297 -77000 ekin = 3.18544250151158 | erot = 2.00037055601336 | epot = -21.4789486218772 | etot = -16.2931355643523 -78000 ekin = 3.25276485916355 | erot = 2.04037410610702 | epot = -21.4312552501158 | etot = -16.1381162848452 -79000 ekin = 3.31064968204684 | erot = 2.17606310098545 | epot = -21.3489462542885 | etot = -15.8622334712562 -80000 ekin = 3.2501731479278 | erot = 1.78411830235591 | epot = -21.2684346239655 | etot = -16.2341431736818 -81000 ekin = 3.28475664530894 | erot = 1.62694393051346 | epot = -21.2092459483416 | etot = -16.2975453725192 -82000 ekin = 3.22905109952648 | erot = 1.53744252292448 | epot = -21.2050298148134 | etot = -16.4385361923624 -83000 ekin = 3.23231520762087 | erot = 1.77352705563455 | epot = -21.2433468675554 | etot = -16.2375046043 -84000 ekin = 3.2686769392199 | erot = 1.72038623835535 | epot = -21.2969079823477 | etot = -16.3078448047725 -85000 ekin = 3.24886887492836 | erot = 1.71422228707809 | epot = -21.3487304738108 | etot = -16.3856393118043 -86000 ekin = 3.373889669088 | erot = 2.05166004106914 | epot = -21.4140353196306 | etot = -15.9884856094734 -87000 ekin = 3.32398602808484 | erot = 2.11391553019111 | epot = -21.504425162937 | etot = -16.066523604661 -88000 ekin = 3.37321522230413 | erot = 1.88481910803275 | epot = -21.6374519675633 | etot = -16.3794176372264 -89000 ekin = 3.4028784845023 | erot = 1.74012560118448 | epot = -21.7814074383675 | etot = -16.6384033526808 -90000 ekin = 3.56172892861212 | erot = 2.10522136125781 | epot = -21.9615291243627 | etot = -16.2945788344927 -91000 ekin = 3.55669957238083 | erot = 2.42086123522054 | epot = -22.1511779304613 | etot = -16.1736171228599 -92000 ekin = 3.64237791317121 | erot = 2.65970416317374 | epot = -22.3488733671942 | etot = -16.0467912908492 -93000 ekin = 3.71183685172055 | erot = 2.62133287897564 | epot = -22.5092709223126 | etot = -16.1761011916164 -94000 ekin = 3.68157545521776 | erot = 2.45531539887243 | epot = -22.6307602436275 | etot = -16.4938693895373 -95000 ekin = 3.60128502265547 | erot = 2.60141757186748 | epot = -22.7389627643835 | etot = -16.5362601698605 -96000 ekin = 3.53126429160548 | erot = 2.72315885473471 | epot = -22.8177646203461 | etot = -16.5633414740059 -97000 ekin = 3.47335877191586 | erot = 2.74980204474208 | epot = -22.859910231875 | etot = -16.6367494152171 -98000 ekin = 3.36569576671704 | erot = 2.64094316029088 | epot = -22.8536591989749 | etot = -16.847020271967 -99000 ekin = 3.17486973109326 | erot = 2.83643491109138 | epot = -22.8212456182645 | etot = -16.8099409760799 -100000 ekin = 2.98877854809339 | erot = 2.8502739133799 | epot = -22.7838710680406 | etot = -16.9448186065673 -101000 ekin = 2.80581049577987 | erot = 2.78036845929873 | epot = -22.7080420278476 | etot = -17.121863072769 -102000 ekin = 2.6114621154454 | erot = 3.14391622209056 | epot = -22.5804486115116 | etot = -16.8250702739756 -103000 ekin = 2.52473332619747 | erot = 3.13557205223547 | epot = -22.41653637854 | etot = -16.7562310001071 -104000 ekin = 2.38813618870076 | erot = 2.81177058896969 | epot = -22.2533489092942 | etot = -17.0534421316238 -105000 ekin = 2.27037902349693 | erot = 2.38822666643153 | epot = -22.0942448767488 | etot = -17.4356391868203 -106000 ekin = 2.14052224393181 | erot = 2.10858697946661 | epot = -21.9851740201844 | etot = -17.736064796786 -107000 ekin = 2.06068755794712 | erot = 2.32025367575509 | epot = -21.9181411680676 | etot = -17.5371999343654 -108000 ekin = 2.16310171427444 | erot = 2.45914268610281 | epot = -21.8972466640829 | etot = -17.2750022637057 -109000 ekin = 2.1640828140893 | erot = 2.39028083194259 | epot = -21.9223151975609 | etot = -17.367951551529 -110000 ekin = 2.27703874503424 | erot = 2.02252280342038 | epot = -21.9984748890034 | etot = -17.6989133405488 -111000 ekin = 2.42168812145141 | erot = 2.08603766327771 | epot = -22.1196725497682 | etot = -17.611946765039 -112000 ekin = 2.55041354840489 | erot = 2.05316660200929 | epot = -22.2467875616205 | etot = -17.6432074112064 -113000 ekin = 2.65118330223827 | erot = 1.8466330723311 | epot = -22.3714662854257 | etot = -17.8736499108563 -114000 ekin = 2.75066239210866 | erot = 2.06979110412732 | epot = -22.4757786127357 | etot = -17.6553251164997 -115000 ekin = 2.74969592573207 | erot = 2.2067264054263 | epot = -22.5825353241201 | etot = -17.6261129929617 -116000 ekin = 2.8331207613362 | erot = 2.23062165851058 | epot = -22.6813212117303 | etot = -17.6175787918836 -117000 ekin = 2.88175954095802 | erot = 2.38703791420885 | epot = -22.7694466083741 | etot = -17.5006491532072 -118000 ekin = 2.93568625662281 | erot = 2.26039492756772 | epot = -22.8432426400157 | etot = -17.6471614558252 -119000 ekin = 3.19523724062623 | erot = 2.22567760232914 | epot = -22.8880366342743 | etot = -17.4671217913189 -120000 ekin = 3.17008032268746 | erot = 2.25532705796801 | epot = -22.9065026704633 | etot = -17.4810952898079 -121000 ekin = 3.22925408627785 | erot = 2.4213919893106 | epot = -22.9068338710661 | etot = -17.2561877954777 -122000 ekin = 3.16756628646263 | erot = 2.29253955659867 | epot = -22.9100933328213 | etot = -17.44998748976 -123000 ekin = 3.13886988858722 | erot = 1.8737391679277 | epot = -22.9201354096178 | etot = -17.9075263531029 -124000 ekin = 3.07340133048022 | erot = 2.07486210586022 | epot = -22.9196688561523 | etot = -17.7714054198119 -125000 ekin = 3.01797638857695 | erot = 1.75538270899544 | epot = -22.9139839700498 | etot = -18.1406248724774 -126000 ekin = 2.96636842974588 | erot = 1.89046865067189 | epot = -22.9078794876244 | etot = -18.0510424072066 -127000 ekin = 2.99891017927352 | erot = 1.92488638621197 | epot = -22.8780661376738 | etot = -17.9542695721883 -128000 ekin = 3.07056715413782 | erot = 1.99149347655674 | epot = -22.8571726497158 | etot = -17.7951120190212 -129000 ekin = 3.00434595988796 | erot = 1.94814247853284 | epot = -22.8246013230694 | etot = -17.8721128846486 -130000 ekin = 2.83701493144512 | erot = 2.50342892051145 | epot = -22.760915431814 | etot = -17.4204715798574 -131000 ekin = 2.7247248423437 | erot = 2.70734329989559 | epot = -22.6636087699672 | etot = -17.2315406277279 -132000 ekin = 2.62389553593814 | erot = 2.52695276027317 | epot = -22.5087045821917 | etot = -17.3578562859804 -133000 ekin = 2.63528199515895 | erot = 2.39127524409791 | epot = -22.2966493236603 | etot = -17.2700920844034 -134000 ekin = 2.50610716876234 | erot = 2.09594811418196 | epot = -22.0718067043303 | etot = -17.469751421386 -135000 ekin = 2.48472772183192 | erot = 2.14881599404771 | epot = -21.8608678335614 | etot = -17.2273241176818 -136000 ekin = 2.5338227584519 | erot = 1.74309578227986 | epot = -21.6765558191781 | etot = -17.3996372784464 -137000 ekin = 2.57036342314514 | erot = 1.75885685985375 | epot = -21.5407454007371 | etot = -17.2115251177382 -138000 ekin = 2.52929445682248 | erot = 1.91945977351017 | epot = -21.4409011955172 | etot = -16.9921469651846 -139000 ekin = 2.57663737105064 | erot = 1.80679457632205 | epot = -21.38609742836 | etot = -17.0026654809873 -140000 ekin = 2.62053160118786 | erot = 1.51774101989578 | epot = -21.3676503668328 | etot = -17.2293777457491 -141000 ekin = 2.61189200494664 | erot = 1.55065515745556 | epot = -21.3802632860277 | etot = -17.2177161236255 -142000 ekin = 2.51798883678621 | erot = 1.67942283127788 | epot = -21.4214580445684 | etot = -17.2240463765043 -143000 ekin = 2.49892771964519 | erot = 1.52127122899841 | epot = -21.4923083558109 | etot = -17.4721094071673 -144000 ekin = 2.54740250437643 | erot = 1.82241986650816 | epot = -21.6130145049208 | etot = -17.2431921340362 -145000 ekin = 2.56862853368622 | erot = 2.1447132249399 | epot = -21.7452461002774 | etot = -17.0319043416513 -146000 ekin = 2.67329509039846 | erot = 2.25975512947158 | epot = -21.8437012603417 | etot = -16.9106510404716 -147000 ekin = 2.68893868818076 | erot = 2.5571840144698 | epot = -21.9010658016926 | etot = -16.6549430990421 -148000 ekin = 2.81386130771017 | erot = 2.59830584821738 | epot = -21.9210519662198 | etot = -16.5088848102922 -149000 ekin = 2.74990137245693 | erot = 2.32741538507083 | epot = -21.9278539711831 | etot = -16.8505372136554 -150000 ekin = 2.69038170783762 | erot = 2.42676335467437 | epot = -21.8989948167628 | etot = -16.7818497542508 -151000 ekin = 2.66678982895817 | erot = 2.39492028203052 | epot = -21.7008835367963 | etot = -16.6391734258076 -152000 ekin = 2.67029595868374 | erot = 2.53847066661996 | epot = -21.58945786599 | etot = -16.3806912406863 -153000 ekin = 2.70694158654287 | erot = 2.72265775556542 | epot = -21.7448041240556 | etot = -16.3152047819474 -154000 ekin = 2.79926075391894 | erot = 2.75974679901138 | epot = -21.8203547485968 | etot = -16.2613471956665 -155000 ekin = 2.72511299719384 | erot = 2.88818303221402 | epot = -21.7319777070927 | etot = -16.1186816776849 -156000 ekin = 2.65694010664888 | erot = 2.78004189782679 | epot = -21.6308520721291 | etot = -16.1938700676535 -157000 ekin = 2.56365508198589 | erot = 2.71035147954055 | epot = -21.5253087387144 | etot = -16.2513021771879 -158000 ekin = 2.57548107386935 | erot = 2.73764982143009 | epot = -21.4382452043716 | etot = -16.1251143090722 -159000 ekin = 2.55799392432016 | erot = 2.92697271834229 | epot = -21.3737314732345 | etot = -15.8887648305721 -160000 ekin = 2.54679486207657 | erot = 2.80531497281534 | epot = -21.3130996693774 | etot = -15.9609898344855 -161000 ekin = 2.47207886924354 | erot = 2.90722613339802 | epot = -21.2672221196592 | etot = -15.8879171170176 -162000 ekin = 2.51623650472983 | erot = 2.57045306394745 | epot = -21.2288584749409 | etot = -16.1421689062636 -163000 ekin = 2.52126404883986 | erot = 2.48352069988729 | epot = -21.2217116449117 | etot = -16.2169268961845 -164000 ekin = 2.53114565385919 | erot = 2.34165200793308 | epot = -21.2429890011701 | etot = -16.3701913393778 -165000 ekin = 2.596603432361 | erot = 2.12645014227913 | epot = -21.2869963722373 | etot = -16.5639427975971 -166000 ekin = 2.69364521809338 | erot = 2.06502693559822 | epot = -21.3443825816706 | etot = -16.585710427979 -167000 ekin = 2.72157576348883 | erot = 2.11628142912504 | epot = -21.4170430149544 | etot = -16.5791858223406 -168000 ekin = 2.74006852516301 | erot = 2.1612636068734 | epot = -21.5099197935658 | etot = -16.6085876615294 -169000 ekin = 2.84315657816748 | erot = 1.97243923170456 | epot = -21.5949265249798 | etot = -16.7793307151078 -170000 ekin = 3.06124015523346 | erot = 1.92459124184599 | epot = -21.6783552680506 | etot = -16.6925238709712 -171000 ekin = 3.21151355702384 | erot = 1.59351420769795 | epot = -21.762225949322 | etot = -16.9571981846002 -172000 ekin = 3.36544412726444 | erot = 1.67007198308074 | epot = -21.8306762430335 | etot = -16.7951601326883 -173000 ekin = 3.41001134336544 | erot = 1.87953941868176 | epot = -21.878702000715 | etot = -16.5891512386678 -174000 ekin = 3.46376447230286 | erot = 1.96688973070303 | epot = -21.9078990210446 | etot = -16.4772448180387 -175000 ekin = 3.47678931181588 | erot = 1.55890709488263 | epot = -21.88501807375 | etot = -16.8493216670515 -176000 ekin = 3.20686196070586 | erot = 1.54933373538616 | epot = -21.8330978877433 | etot = -17.0769021916513 -177000 ekin = 3.13331042952705 | erot = 1.28865733070247 | epot = -21.7390998162162 | etot = -17.3171320559867 -178000 ekin = 3.06763392821204 | erot = 1.26897291328761 | epot = -21.6342141405499 | etot = -17.2976072990502 -179000 ekin = 3.0267475315226 | erot = 1.57409428962025 | epot = -21.5270591512614 | etot = -16.9262173301185 -180000 ekin = 3.03569853606418 | erot = 1.67758058394334 | epot = -21.4169893849026 | etot = -16.7037102648951 -181000 ekin = 2.85389178964206 | erot = 1.75333728320481 | epot = -21.3395105909862 | etot = -16.7322815181393 -182000 ekin = 2.7424437130026 | erot = 1.80493411676468 | epot = -21.2869584133413 | etot = -16.739580583574 -183000 ekin = 2.76150374616111 | erot = 1.81761006388004 | epot = -21.2282765342437 | etot = -16.6491627242026 -184000 ekin = 2.69206274097713 | erot = 1.86375380676946 | epot = -21.1764923592867 | etot = -16.6206758115401 -185000 ekin = 2.62052583157023 | erot = 2.07457833425477 | epot = -21.1511718680906 | etot = -16.4560677022656 -186000 ekin = 2.54874716739377 | erot = 2.15191323422227 | epot = -21.12970319865 | etot = -16.429042797034 -187000 ekin = 2.47899352285435 | erot = 2.12131864753473 | epot = -21.1527973741677 | etot = -16.5524852037786 -188000 ekin = 2.40242843893253 | erot = 2.28274972847695 | epot = -21.2023943736364 | etot = -16.5172162062269 -189000 ekin = 2.24542511336507 | erot = 2.32237220121096 | epot = -21.2650187542766 | etot = -16.6972214397006 -190000 ekin = 2.27331885209491 | erot = 2.4610105377636 | epot = -21.3641240186242 | etot = -16.6297946287657 -191000 ekin = 2.38811474192591 | erot = 2.65597612519354 | epot = -21.4523608275388 | etot = -16.4082699604193 -192000 ekin = 2.35492395959151 | erot = 3.12866296082005 | epot = -21.5455989503755 | etot = -16.0620120299639 -193000 ekin = 2.33255266209782 | erot = 3.16650140028571 | epot = -21.6305745065443 | etot = -16.1315204441607 -194000 ekin = 2.3664165449988 | erot = 3.75512105430481 | epot = -21.7057940648226 | etot = -15.584256465519 -195000 ekin = 2.27714091943424 | erot = 4.22857583198264 | epot = -21.7506289706187 | etot = -15.2449122192018 -196000 ekin = 2.25022759887642 | erot = 4.19721047469103 | epot = -21.7392596229739 | etot = -15.2918215494065 -197000 ekin = 2.13566163028441 | erot = 3.96282097735922 | epot = -21.6861725112141 | etot = -15.5876899035705 -198000 ekin = 2.100264771743 | erot = 3.46946292854128 | epot = -21.6151658929782 | etot = -16.045438192694 -199000 ekin = 2.06841069526369 | erot = 3.02621949814231 | epot = -21.5580043865078 | etot = -16.4633741931018 -200000 ekin = 2.07457887577956 | erot = 3.1563287507984 | epot = -21.5271681184487 | etot = -16.2962604918707 -201000 ekin = 2.22865169770726 | erot = 2.68086789208483 | epot = -21.5402772694356 | etot = -16.6307576796436 -202000 ekin = 2.2134468038606 | erot = 2.70841026008599 | epot = -21.5670967607414 | etot = -16.6452396967948 -203000 ekin = 2.29378527554827 | erot = 2.48093430470295 | epot = -21.5962341727991 | etot = -16.8215145925479 -204000 ekin = 2.25828607560487 | erot = 2.50063815518558 | epot = -21.6380337966632 | etot = -16.8791095658728 -205000 ekin = 2.39913678175079 | erot = 2.62281981805075 | epot = -21.6838133695188 | etot = -16.6618567697172 -206000 ekin = 2.51393947992585 | erot = 2.55239552126186 | epot = -21.7215385309812 | etot = -16.6552035297934 -207000 ekin = 2.55579745831526 | erot = 2.31728514006586 | epot = -21.7786985680232 | etot = -16.905615969642 -208000 ekin = 2.61391306966582 | erot = 2.10777835345235 | epot = -21.7882764620354 | etot = -17.0665850389173 -209000 ekin = 2.67160585819059 | erot = 2.09388960655156 | epot = -21.8382664978829 | etot = -17.0727710331407 -210000 ekin = 2.82942438299537 | erot = 2.13327984174743 | epot = -21.9979383135577 | etot = -17.0352340888149 -211000 ekin = 2.92049266864328 | erot = 2.12124523148429 | epot = -22.2280513777038 | etot = -17.1863134775763 -212000 ekin = 3.00277061822758 | erot = 2.39488452737938 | epot = -22.4022759841391 | etot = -17.0046208385321 -213000 ekin = 3.13095859457293 | erot = 2.47163847125458 | epot = -22.5628987907077 | etot = -16.9603017248801 -214000 ekin = 3.23740343206466 | erot = 2.34793353448063 | epot = -22.7059476770017 | etot = -17.1206107104565 -215000 ekin = 3.25450904082695 | erot = 2.2622265725469 | epot = -22.8087885080489 | etot = -17.292052894675 -216000 ekin = 3.33545375500928 | erot = 2.25051135075666 | epot = -22.8910607863363 | etot = -17.3050956805704 -217000 ekin = 3.40631462781497 | erot = 2.45810884416318 | epot = -22.9502612260088 | etot = -17.0858377540307 -218000 ekin = 3.44211621843073 | erot = 2.40223178526955 | epot = -22.9724005123082 | etot = -17.128052508608 -219000 ekin = 3.35851747520084 | erot = 2.36223123268451 | epot = -22.9879332629406 | etot = -17.2671845550552 -220000 ekin = 3.2833944039116 | erot = 2.48348910158844 | epot = -22.9865937389542 | etot = -17.2197102334541 -221000 ekin = 3.19824562561904 | erot = 2.63802923468698 | epot = -22.9470020981349 | etot = -17.1107272378289 -222000 ekin = 3.05410812074653 | erot = 2.59372727399098 | epot = -22.8798801579581 | etot = -17.2320447632206 -223000 ekin = 3.01415969068795 | erot = 2.70890225393128 | epot = -22.7801464118767 | etot = -17.0570844672575 -224000 ekin = 2.97180261675446 | erot = 2.69506479286097 | epot = -22.6737182851749 | etot = -17.0068508755595 -225000 ekin = 2.90964642881874 | erot = 2.70979121573947 | epot = -22.6122851651091 | etot = -16.9928475205509 -226000 ekin = 2.79266706207817 | erot = 2.54927288052975 | epot = -22.611389662458 | etot = -17.26944971985 -227000 ekin = 2.76947170660882 | erot = 2.30328015123565 | epot = -22.6467409582568 | etot = -17.5739891004123 -228000 ekin = 2.78325047375845 | erot = 2.27271216177592 | epot = -22.7198790647036 | etot = -17.6639164291692 -229000 ekin = 2.76112130647928 | erot = 2.39217451148942 | epot = -22.800187069951 | etot = -17.6468912519823 -230000 ekin = 2.84369730914524 | erot = 2.42541769291401 | epot = -22.8608578528069 | etot = -17.5917428507477 -231000 ekin = 2.92519379372213 | erot = 2.78019508855837 | epot = -22.8903712559506 | etot = -17.1849823736701 -232000 ekin = 2.92995659411159 | erot = 2.33228808377075 | epot = -22.8760374316385 | etot = -17.6137927537562 -233000 ekin = 2.87287398890677 | erot = 2.17970441616599 | epot = -22.8206945159733 | etot = -17.7681161109006 -234000 ekin = 2.91717500618588 | erot = 2.07964949395211 | epot = -22.7337466562911 | etot = -17.7369221561531 -235000 ekin = 2.8884995634762 | erot = 1.8755917714471 | epot = -22.6649585599089 | etot = -17.9008672249856 -236000 ekin = 2.84502452090017 | erot = 1.92993964719768 | epot = -22.5730839299946 | etot = -17.7981197618968 -237000 ekin = 2.7747867075964 | erot = 2.00862555824013 | epot = -22.4470131017474 | etot = -17.6636008359109 -238000 ekin = 2.77623252972565 | erot = 1.8578135840649 | epot = -22.3442251833764 | etot = -17.7101790695858 -239000 ekin = 2.72624274520984 | erot = 1.82537539862894 | epot = -22.3075370346696 | etot = -17.7559188908308 -240000 ekin = 2.68874575599069 | erot = 2.08791431147562 | epot = -22.3178202354351 | etot = -17.5411601679688 -241000 ekin = 2.71558535720494 | erot = 2.36223789024905 | epot = -22.3776608268973 | etot = -17.2998375794433 -242000 ekin = 2.74214545076413 | erot = 2.6946745247038 | epot = -22.4730205135828 | etot = -17.0362005381149 -243000 ekin = 2.65488365755478 | erot = 3.08626659584901 | epot = -22.6054224397351 | etot = -16.8642721863313 -244000 ekin = 2.61050010484593 | erot = 3.05400040440766 | epot = -22.7622139439541 | etot = -17.0977134347005 -245000 ekin = 2.51883913658106 | erot = 3.07372030776083 | epot = -22.9307904494801 | etot = -17.3382310051382 -246000 ekin = 2.44808144989854 | erot = 2.89693270460534 | epot = -23.0903087154634 | etot = -17.7452945609595 -247000 ekin = 2.37103549600039 | erot = 2.98987101470682 | epot = -23.2167155364782 | etot = -17.8558090257709 -248000 ekin = 2.35707290060479 | erot = 2.62430509692223 | epot = -23.3107153472033 | etot = -18.3293373496762 -249000 ekin = 2.34573908311325 | erot = 2.540797635533 | epot = -23.3554639865935 | etot = -18.4689272679472 -250000 ekin = 2.19516079867449 | erot = 2.53320956727957 | epot = -23.3422435052511 | etot = -18.613873139297 -251000 ekin = 2.20157992848163 | erot = 2.54497162272741 | epot = -23.2895519821722 | etot = -18.5430004309631 -252000 ekin = 2.2945536597844 | erot = 2.27849916282306 | epot = -23.2346327540815 | etot = -18.661579931474 -253000 ekin = 2.24131781303689 | erot = 2.67744517517055 | epot = -23.1772273391452 | etot = -18.2584643509378 -254000 ekin = 2.21098192296338 | erot = 2.82095770992409 | epot = -23.1168686504973 | etot = -18.0849290176098 -255000 ekin = 2.19143060712001 | erot = 2.87369415644551 | epot = -23.0553324396616 | etot = -17.9902076760961 -256000 ekin = 2.10428673283323 | erot = 2.5284481661157 | epot = -22.989209826487 | etot = -18.3564749275381 -257000 ekin = 2.0901878769077 | erot = 2.57115406533198 | epot = -22.9241936332316 | etot = -18.262851690992 -258000 ekin = 2.19626617792815 | erot = 2.13919571497503 | epot = -22.8452199017343 | etot = -18.5097580088311 -259000 ekin = 2.21294203759051 | erot = 2.07911733890805 | epot = -22.7764097043272 | etot = -18.4843503278287 -260000 ekin = 2.22988124635537 | erot = 1.88363114769121 | epot = -22.7226746972068 | etot = -18.6091623031603 -261000 ekin = 2.23359219993357 | erot = 1.70662190809934 | epot = -22.6865933594041 | etot = -18.7463792513712 -262000 ekin = 2.41035894748686 | erot = 1.75350704630797 | epot = -22.6655731083551 | etot = -18.5017071145602 -263000 ekin = 2.54297814673108 | erot = 1.63910792627687 | epot = -22.6660944245488 | etot = -18.4840083515409 -264000 ekin = 2.6204802717585 | erot = 1.60167126997723 | epot = -22.6963818864548 | etot = -18.474230344719 -265000 ekin = 2.63395951584548 | erot = 1.61464895664043 | epot = -22.7525488508233 | etot = -18.5039403783374 -266000 ekin = 2.66249523510546 | erot = 1.90346143383775 | epot = -22.8357396370455 | etot = -18.2697829681023 -267000 ekin = 2.84840089865289 | erot = 1.96973814380149 | epot = -22.922895038939 | etot = -18.1047559964846 -268000 ekin = 2.88773992899432 | erot = 2.23404496611554 | epot = -23.0126109152364 | etot = -17.8908260201265 -269000 ekin = 2.95881152251244 | erot = 2.36308023135759 | epot = -23.0806209903755 | etot = -17.7587292365055 -270000 ekin = 3.19922667657027 | erot = 2.31987744595648 | epot = -23.0997207459547 | etot = -17.580616623428 -271000 ekin = 3.3047444353159 | erot = 2.18146213267916 | epot = -23.0923869412848 | etot = -17.6061803732897 -272000 ekin = 3.38316630950203 | erot = 2.27626381008298 | epot = -23.0565644655524 | etot = -17.3971343459674 -273000 ekin = 3.44314429393645 | erot = 2.33103394910062 | epot = -22.998686348507 | etot = -17.2245081054699 -274000 ekin = 3.29733836463975 | erot = 2.35460687412698 | epot = -22.9061895162167 | etot = -17.25424427745 -275000 ekin = 3.20483849389283 | erot = 2.17592485213268 | epot = -22.8033610976753 | etot = -17.4225977516498 -276000 ekin = 3.17952696643828 | erot = 2.53631962219392 | epot = -22.6964713302164 | etot = -16.9806247415842 -277000 ekin = 3.04779312524468 | erot = 2.63224846283753 | epot = -22.5925250147673 | etot = -16.9124834266851 -278000 ekin = 2.88882241520588 | erot = 2.44295768771974 | epot = -22.5096077221473 | etot = -17.1778276192217 -279000 ekin = 2.74458059242858 | erot = 2.34689014914025 | epot = -22.4433740610141 | etot = -17.3519033194453 -280000 ekin = 2.7554105836729 | erot = 2.40118989847531 | epot = -22.385537427078 | etot = -17.2289369449298 -281000 ekin = 2.66532300538255 | erot = 2.21704056459407 | epot = -22.3765161892643 | etot = -17.4941526192876 -282000 ekin = 2.60731940802894 | erot = 2.15906154555104 | epot = -22.3929020360192 | etot = -17.6265210824392 -283000 ekin = 2.58513425203912 | erot = 2.06481653587231 | epot = -22.408196701954 | etot = -17.7582459140426 -284000 ekin = 2.54858019457344 | erot = 2.2457247845057 | epot = -22.444591926386 | etot = -17.6502869473068 -285000 ekin = 2.55758171617785 | erot = 2.76460913859725 | epot = -22.514158659392 | etot = -17.1919678046169 -286000 ekin = 2.60821734500508 | erot = 3.16634932217223 | epot = -22.5929692498766 | etot = -16.8184025826992 -287000 ekin = 2.49254766601119 | erot = 3.15514661858264 | epot = -22.6449148716492 | etot = -16.9972205870554 -288000 ekin = 2.50066439821554 | erot = 3.49719403955153 | epot = -22.6803477105654 | etot = -16.6824892727983 -289000 ekin = 2.44598353504081 | erot = 3.34215032544747 | epot = -22.6895361095333 | etot = -16.901402249045 -290000 ekin = 2.3935982307273 | erot = 3.11268440307227 | epot = -22.6698244131813 | etot = -17.1635417793817 -291000 ekin = 2.4261701183146 | erot = 2.85487514428649 | epot = -22.6626122342503 | etot = -17.3815669716492 -292000 ekin = 2.40772687076946 | erot = 2.75801742060096 | epot = -22.6754806613924 | etot = -17.509736370022 -293000 ekin = 2.42154585346474 | erot = 2.56313321462425 | epot = -22.7028245536538 | etot = -17.7181454855648 -294000 ekin = 2.47283091667028 | erot = 2.92407822599823 | epot = -22.7233881302524 | etot = -17.3264789875839 -295000 ekin = 2.48250330737231 | erot = 2.66001264724744 | epot = -22.7516848410687 | etot = -17.6091688864489 -296000 ekin = 2.50738582337513 | erot = 2.53234484293194 | epot = -22.7873334660358 | etot = -17.7476027997287 -297000 ekin = 2.57517392062617 | erot = 2.82176475993525 | epot = -22.8071785750426 | etot = -17.4102398944812 -298000 ekin = 2.64719948459876 | erot = 2.59986611083038 | epot = -22.8000961016266 | etot = -17.5530305061974 -299000 ekin = 2.5779494927199 | erot = 2.50163391190624 | epot = -22.777423569021 | etot = -17.6978401643949 -300000 ekin = 2.54202853433729 | erot = 2.50188796046293 | epot = -22.7359935186374 | etot = -17.6920770238372 -301000 ekin = 2.53853550508124 | erot = 2.33138966267646 | epot = -22.668055568127 | etot = -17.7981304003693 -302000 ekin = 2.5416467257922 | erot = 2.35968144693469 | epot = -22.6002854710846 | etot = -17.6989572983577 -303000 ekin = 2.55152004910031 | erot = 2.25570939719572 | epot = -22.546491206588 | etot = -17.7392617602919 -304000 ekin = 2.43742201255293 | erot = 1.93302414776487 | epot = -22.4953520351471 | etot = -18.1249058748293 -305000 ekin = 2.37256740983366 | erot = 1.99906686310167 | epot = -22.4852720256445 | etot = -18.1136377527092 -306000 ekin = 2.33394239199436 | erot = 1.95361217330024 | epot = -22.4994393613202 | etot = -18.2118847960256 -307000 ekin = 2.36433385317702 | erot = 2.09819856998267 | epot = -22.5498835871989 | etot = -18.0873511640392 -308000 ekin = 2.39069887757527 | erot = 2.58247807487919 | epot = -22.6356145598506 | etot = -17.6624376073962 -309000 ekin = 2.42870516593961 | erot = 2.50601430493647 | epot = -22.7376993972852 | etot = -17.8029799264091 -310000 ekin = 2.59762961960999 | erot = 2.86657561799355 | epot = -22.8270893622473 | etot = -17.3628841246438 -311000 ekin = 2.5804504148771 | erot = 3.23112647307674 | epot = -22.8820505528211 | etot = -17.0704736648672 -312000 ekin = 2.55765290476199 | erot = 3.46227005563457 | epot = -22.8938340197387 | etot = -16.8739110593421 -313000 ekin = 2.55944192884797 | erot = 3.26655870580155 | epot = -22.8884040353445 | etot = -17.062403400695 -314000 ekin = 2.66754752507794 | erot = 3.03950571405864 | epot = -22.8258761802466 | etot = -17.11882294111 -315000 ekin = 2.73855283007325 | erot = 2.99016186621305 | epot = -22.7272216366887 | etot = -16.9985069404024 -316000 ekin = 2.80269198455225 | erot = 2.86307192976269 | epot = -22.5938909114045 | etot = -16.9281269970896 -317000 ekin = 2.93621184769342 | erot = 2.59361256238003 | epot = -22.4292070317097 | etot = -16.8993826216363 -318000 ekin = 2.8975852606956 | erot = 2.51740962219028 | epot = -22.2783865388303 | etot = -16.8633916559444 -319000 ekin = 2.91605528220967 | erot = 2.46065370098588 | epot = -22.1337044367048 | etot = -16.7569954535092 -320000 ekin = 3.07107505335126 | erot = 2.32265497319516 | epot = -21.9969159416465 | etot = -16.6031859151 -321000 ekin = 3.13741654111418 | erot = 2.10166654249781 | epot = -21.9003082194708 | etot = -16.6612251358588 -322000 ekin = 3.25007976010091 | erot = 2.45741622169982 | epot = -21.8520535793253 | etot = -16.1445575975246 -323000 ekin = 3.23909847348114 | erot = 2.53403753206016 | epot = -21.85400214387 | etot = -16.0808661383287 -324000 ekin = 3.38563358070231 | erot = 2.17311589402306 | epot = -21.900909860486 | etot = -16.3421603857606 -325000 ekin = 3.34278974993512 | erot = 2.12874487522943 | epot = -21.9500890276594 | etot = -16.4785544024948 -326000 ekin = 3.38095563952734 | erot = 1.87895018746853 | epot = -21.9795682650693 | etot = -16.7196624380734 -327000 ekin = 3.38255419804518 | erot = 2.15889018224061 | epot = -22.0134841360962 | etot = -16.4720397558104 -328000 ekin = 3.40032271527505 | erot = 2.44697536300071 | epot = -22.0234507590408 | etot = -16.176152680765 -329000 ekin = 3.42165866167045 | erot = 2.23397608707596 | epot = -21.996507984308 | etot = -16.3408732355616 -330000 ekin = 3.4049518958943 | erot = 2.16314285762149 | epot = -21.9196276290174 | etot = -16.3515328755016 -331000 ekin = 3.17548117127386 | erot = 2.09607585596631 | epot = -21.7944989890111 | etot = -16.5229419617709 -332000 ekin = 2.98417545246671 | erot = 2.49335753705494 | epot = -21.6758679740327 | etot = -16.1983349845111 -333000 ekin = 2.88789613747822 | erot = 2.25591859160928 | epot = -21.5606249971909 | etot = -16.4168102681034 -334000 ekin = 2.72802815944278 | erot = 2.34583544867019 | epot = -21.5029467999943 | etot = -16.4290831918814 -335000 ekin = 2.67984094653365 | erot = 2.55944269027805 | epot = -21.5037191469947 | etot = -16.264435510183 -336000 ekin = 2.69835695167792 | erot = 2.67075019722183 | epot = -21.5450631550405 | etot = -16.1759560061407 -337000 ekin = 2.58419106934196 | erot = 3.12853087323269 | epot = -21.6433168369331 | etot = -15.9305948943584 -338000 ekin = 2.49996061258834 | erot = 3.11218673292016 | epot = -21.7506422483336 | etot = -16.1384949028251 -339000 ekin = 2.39574216262849 | erot = 3.08063585267057 | epot = -21.8692124850348 | etot = -16.3928344697357 -340000 ekin = 2.49232794145647 | erot = 2.98019099132304 | epot = -21.9771878613075 | etot = -16.5046689285279 -341000 ekin = 2.49715634905669 | erot = 2.90079807725769 | epot = -22.0570317432504 | etot = -16.659077316936 -342000 ekin = 2.5171609306997 | erot = 2.82265055007451 | epot = -22.1164185335397 | etot = -16.7766070527655 -343000 ekin = 2.4860981088623 | erot = 2.72316461109179 | epot = -22.1874092656393 | etot = -16.9781465456852 -344000 ekin = 2.59185701101002 | erot = 2.80189377403283 | epot = -22.2240461219156 | etot = -16.8302953368728 -345000 ekin = 2.75203781955693 | erot = 2.78048504556997 | epot = -22.228777643338 | etot = -16.6962547782111 -346000 ekin = 2.81389530494876 | erot = 2.33407306131948 | epot = -22.2248537826431 | etot = -17.0768854163749 -347000 ekin = 2.93912104005356 | erot = 2.50008170041738 | epot = -22.249868336818 | etot = -16.810665596347 -348000 ekin = 2.96773185111308 | erot = 2.74343934252203 | epot = -22.2560808039813 | etot = -16.5449096103462 -349000 ekin = 3.13040986998839 | erot = 2.80190275823782 | epot = -22.2470744750917 | etot = -16.3147618468654 -350000 ekin = 3.08696501979114 | erot = 2.86847264662999 | epot = -22.2200203810507 | etot = -16.2645827146296 -351000 ekin = 3.09062650768659 | erot = 2.55040952388055 | epot = -22.2196533454769 | etot = -16.5786173139098 -352000 ekin = 3.11537871248049 | erot = 2.20508138812276 | epot = -22.2132969704675 | etot = -16.8928368698642 -353000 ekin = 3.0715606127648 | erot = 2.27110385815633 | epot = -22.1942519415341 | etot = -16.851587470613 -354000 ekin = 3.03625905361607 | erot = 2.28070870858904 | epot = -22.1756814217728 | etot = -16.8587136595677 -355000 ekin = 3.05199381136596 | erot = 2.27451340050885 | epot = -22.1583132038245 | etot = -16.8318059919496 -356000 ekin = 3.08455685206846 | erot = 2.22987943802131 | epot = -22.1433269864766 | etot = -16.8288906963869 -357000 ekin = 3.05732303271328 | erot = 2.39309407849547 | epot = -22.1193520318396 | etot = -16.6689349206308 -358000 ekin = 3.17110061451348 | erot = 2.70306029074059 | epot = -22.11823298523 | etot = -16.2440720799759 -359000 ekin = 3.16486963450215 | erot = 2.78686781955525 | epot = -22.1253692631305 | etot = -16.1736318090731 -360000 ekin = 3.13851448508919 | erot = 2.57867504445972 | epot = -22.1430585034903 | etot = -16.4258689739414 -361000 ekin = 3.10180460440794 | erot = 2.91879652221926 | epot = -22.1488150833327 | etot = -16.1282139567055 -362000 ekin = 3.05062554845321 | erot = 3.01028278746073 | epot = -22.1455190064011 | etot = -16.0846106704872 -363000 ekin = 3.05887916756222 | erot = 2.9828696644243 | epot = -22.1197448021474 | etot = -16.0779959701609 -364000 ekin = 2.97835573270404 | erot = 3.15819469882598 | epot = -22.0865889777576 | etot = -15.9500385462276 -365000 ekin = 2.91386725267312 | erot = 3.01797244564504 | epot = -22.0367345005041 | etot = -16.1048948021859 -366000 ekin = 2.84923441171891 | erot = 2.78629016923761 | epot = -21.9575039957298 | etot = -16.3219794147733 -367000 ekin = 2.68353251880636 | erot = 2.48104091468958 | epot = -21.89853718758 | etot = -16.7339637540841 -368000 ekin = 2.65983333900825 | erot = 2.52342977423081 | epot = -21.8801683018794 | etot = -16.6969051886403 -369000 ekin = 2.57098271373623 | erot = 2.1378338745132 | epot = -21.8712180667081 | etot = -17.1624014784587 -370000 ekin = 2.46719741991489 | erot = 2.19165130675154 | epot = -21.8880397158873 | etot = -17.2291909892209 -371000 ekin = 2.36101704058605 | erot = 2.37151178551908 | epot = -21.871259635484 | etot = -17.1387308093789 -372000 ekin = 2.3529234961604 | erot = 1.93814576615854 | epot = -21.8337068682175 | etot = -17.5426376058985 -373000 ekin = 2.22654652898949 | erot = 1.97312401893844 | epot = -21.7946812690266 | etot = -17.5950107210987 -374000 ekin = 2.10841533505384 | erot = 2.42321715998308 | epot = -21.7582816122237 | etot = -17.2266491171868 -375000 ekin = 2.09694600146956 | erot = 2.65841461817976 | epot = -21.7455351907437 | etot = -16.9901745710944 -376000 ekin = 2.01640282060135 | erot = 2.942674608739 | epot = -21.7585878275115 | etot = -16.7995103981711 -377000 ekin = 1.9663942011233 | erot = 3.0881995707429 | epot = -21.7692932541817 | etot = -16.7146994823155 -378000 ekin = 1.85818028079322 | erot = 2.93893488746254 | epot = -21.788829140459 | etot = -16.9917139722032 -379000 ekin = 1.80977620668718 | erot = 2.89686403333532 | epot = -21.8021607659805 | etot = -17.095520525958 -380000 ekin = 1.73240863049982 | erot = 3.31083227305493 | epot = -21.8040178365908 | etot = -16.7607769330361 -381000 ekin = 1.78593665245932 | erot = 3.00437887789568 | epot = -21.8146190159381 | etot = -17.0243034855831 -382000 ekin = 1.81833924259099 | erot = 3.29223624038112 | epot = -21.833830872214 | etot = -16.7232553892418 -383000 ekin = 1.90372822779348 | erot = 3.22237238702126 | epot = -21.8485569566827 | etot = -16.722456341868 -384000 ekin = 1.84908071228733 | erot = 3.12652639081515 | epot = -21.7977736604942 | etot = -16.8221665573917 -385000 ekin = 1.92406985540241 | erot = 2.87503823935564 | epot = -21.7109558633046 | etot = -16.9118477685465 -386000 ekin = 2.08459192251278 | erot = 2.45881013772459 | epot = -21.8127875838316 | etot = -17.2693855235942 -387000 ekin = 2.14831947455658 | erot = 2.58103233380244 | epot = -21.9657785164539 | etot = -17.2364267080948 -388000 ekin = 2.20283399392825 | erot = 2.65764672350559 | epot = -22.0644231935263 | etot = -17.2039424760924 -389000 ekin = 2.20238885724331 | erot = 2.65111850895059 | epot = -22.151623488139 | etot = -17.2981161219451 -390000 ekin = 2.24047588961193 | erot = 2.79913619901823 | epot = -22.2380523913912 | etot = -17.1984403027611 -391000 ekin = 2.27798913986011 | erot = 2.58277083989431 | epot = -22.3159667090674 | etot = -17.455206729313 -392000 ekin = 2.25449982760669 | erot = 2.37888824458213 | epot = -22.360585059292 | etot = -17.7271969871032 -393000 ekin = 2.40321868579769 | erot = 2.29619394920022 | epot = -22.4007355614942 | etot = -17.7013229264963 -394000 ekin = 2.3847224913627 | erot = 2.02605124890776 | epot = -22.4166559581037 | etot = -18.0058822178332 -395000 ekin = 2.35870737602685 | erot = 2.13809618093399 | epot = -22.4618388912501 | etot = -17.9650353342892 -396000 ekin = 2.36594751638181 | erot = 2.35329585924258 | epot = -22.4900242189753 | etot = -17.7707808433509 -397000 ekin = 2.32162964157157 | erot = 2.38815965169885 | epot = -22.5051745520066 | etot = -17.7953852587362 -398000 ekin = 2.28093171176819 | erot = 2.45784979337996 | epot = -22.4904502460559 | etot = -17.7516687409078 -399000 ekin = 2.24440009076081 | erot = 2.20375095522984 | epot = -22.4593286712299 | etot = -18.0111776252392 -400000 ekin = 2.21650351836316 | erot = 2.11035067120502 | epot = -22.4071568047283 | etot = -18.0803026151601 -401000 ekin = 2.18808947871548 | erot = 2.05046808146155 | epot = -22.3505439740507 | etot = -18.1119864138737 -402000 ekin = 2.16649391253914 | erot = 2.14799860386826 | epot = -22.2682562516522 | etot = -17.9537637352448 -403000 ekin = 2.28466204544584 | erot = 2.18910683075392 | epot = -22.2050986712121 | etot = -17.7313297950124 -404000 ekin = 2.34692059996736 | erot = 2.09828665659993 | epot = -22.153802700954 | etot = -17.7085954443867 -405000 ekin = 2.44056792098291 | erot = 1.95202235520071 | epot = -22.1290600615598 | etot = -17.7364697853762 -406000 ekin = 2.51200179837251 | erot = 1.84480550716535 | epot = -22.1228718442876 | etot = -17.7660645387497 -407000 ekin = 2.46779728542662 | erot = 1.9571557089084 | epot = -22.1207033013074 | etot = -17.6957503069724 -408000 ekin = 2.67524377663768 | erot = 2.25989223488923 | epot = -22.1391777417952 | etot = -17.2040417302683 -409000 ekin = 2.66315255700302 | erot = 2.37555491225742 | epot = -22.130319418611 | etot = -17.0916119493505 -410000 ekin = 2.65203478218391 | erot = 2.35306567100151 | epot = -22.1147712842537 | etot = -17.1096708310682 -411000 ekin = 2.66659217273954 | erot = 2.24630383870675 | epot = -22.1012745566864 | etot = -17.1883785452401 -412000 ekin = 2.71788228424459 | erot = 2.05994526098404 | epot = -22.0854752996799 | etot = -17.3076477544513 -413000 ekin = 2.91802848135381 | erot = 2.11234467836731 | epot = -22.071162406671 | etot = -17.0407892469499 -414000 ekin = 2.96559563750792 | erot = 2.00652755440291 | epot = -22.0704517319951 | etot = -17.0983285400842 -415000 ekin = 2.94033398741362 | erot = 2.15066367214138 | epot = -22.0908184253286 | etot = -16.9998207657736 -416000 ekin = 3.0130861756449 | erot = 2.30018045105556 | epot = -22.146756551793 | etot = -16.8334899250925 -417000 ekin = 2.99189829031791 | erot = 2.38541146259433 | epot = -22.2119953988621 | etot = -16.8346856459498 -418000 ekin = 2.92450258607182 | erot = 2.60659083472711 | epot = -22.2670317375585 | etot = -16.7359383167596 -419000 ekin = 3.02248435904793 | erot = 2.56863874909474 | epot = -22.3092445703346 | etot = -16.7181214621919 -420000 ekin = 3.11629989898243 | erot = 2.19357614992626 | epot = -22.352137101017 | etot = -17.0422610521083 -421000 ekin = 3.09888957739387 | erot = 2.50768144705336 | epot = -22.4424742155049 | etot = -16.8359031910576 -422000 ekin = 3.22879455450158 | erot = 2.72814664323869 | epot = -22.5663066955683 | etot = -16.609365497828 -423000 ekin = 3.30665671531863 | erot = 2.5159167760946 | epot = -22.6645305507577 | etot = -16.8419570593445 -424000 ekin = 3.37246731972729 | erot = 2.34745055602903 | epot = -22.7276426183929 | etot = -17.0077247426366 -425000 ekin = 3.43841525686886 | erot = 2.13655704811657 | epot = -22.7531787907647 | etot = -17.1782064857792 -426000 ekin = 3.39533061745577 | erot = 2.09679686908517 | epot = -22.7598072190451 | etot = -17.2676797325042 -427000 ekin = 3.39111059944182 | erot = 2.09557295936995 | epot = -22.7548111473876 | etot = -17.2681275885758 -428000 ekin = 3.31614466866163 | erot = 2.03921223078319 | epot = -22.7608817388065 | etot = -17.4055248393617 -429000 ekin = 3.32919751126102 | erot = 2.28907058183502 | epot = -22.7667239471957 | etot = -17.1484558540996 -430000 ekin = 3.209169039297 | erot = 2.24711750120356 | epot = -22.7569862329287 | etot = -17.3006996924281 -431000 ekin = 3.21784537917496 | erot = 2.11449131463102 | epot = -22.7330752234491 | etot = -17.4007385296431 -432000 ekin = 3.05825965277367 | erot = 2.12802457775881 | epot = -22.7058311036754 | etot = -17.5195468731429 -433000 ekin = 3.04999159233167 | erot = 2.12377304692499 | epot = -22.6927692042269 | etot = -17.5190045649702 -434000 ekin = 2.97281689578996 | erot = 2.06268809983415 | epot = -22.6735691335099 | etot = -17.6380641378858 -435000 ekin = 2.9408188199265 | erot = 2.27500624558159 | epot = -22.6471201429011 | etot = -17.431295077393 -436000 ekin = 2.76300260327171 | erot = 2.14872430130925 | epot = -22.6178894405037 | etot = -17.7061625359227 -437000 ekin = 2.5942981287548 | erot = 1.81211382552893 | epot = -22.5954850842172 | etot = -18.1890731299334 -438000 ekin = 2.55606503620589 | erot = 2.01798684807052 | epot = -22.5948271221483 | etot = -18.0207752378719 -439000 ekin = 2.53154376315503 | erot = 2.19299208744604 | epot = -22.6163361970743 | etot = -17.8918003464733 -440000 ekin = 2.40438990342989 | erot = 2.39730485059917 | epot = -22.6417525467575 | etot = -17.8400577927285 -441000 ekin = 2.39311316134448 | erot = 2.20887829122772 | epot = -22.6584374753818 | etot = -18.0564460228095 -442000 ekin = 2.33774628968783 | erot = 2.2792443860291 | epot = -22.6901952471933 | etot = -18.0732045714763 -443000 ekin = 2.29577071148449 | erot = 2.1368193262954 | epot = -22.7383184381275 | etot = -18.3057284003476 -444000 ekin = 2.23794629484166 | erot = 2.26441379885353 | epot = -22.7861053898433 | etot = -18.2837452961481 -445000 ekin = 2.295455262988 | erot = 2.2148355293276 | epot = -22.8258649969131 | etot = -18.3155742045975 -446000 ekin = 2.30609557124273 | erot = 2.31380080271862 | epot = -22.8648768729172 | etot = -18.2449804989559 -447000 ekin = 2.34004311197639 | erot = 2.11921527275248 | epot = -22.8964565927019 | etot = -18.437198207973 -448000 ekin = 2.31891408584105 | erot = 1.89336279102551 | epot = -22.9133862874844 | etot = -18.7011094106179 -449000 ekin = 2.50108402662094 | erot = 2.14275389718694 | epot = -22.9306330051682 | etot = -18.2867950813603 -450000 ekin = 2.56801154893259 | erot = 2.17030720110482 | epot = -22.9343126165987 | etot = -18.1959938665613 -451000 ekin = 2.56623797742055 | erot = 2.48936702406201 | epot = -22.9565813788789 | etot = -17.9009763773963 -452000 ekin = 2.58271965200722 | erot = 2.71036974079274 | epot = -22.9698927610142 | etot = -17.6768033682143 -453000 ekin = 2.57528128095344 | erot = 2.42064719168865 | epot = -22.9718770494988 | etot = -17.9759485768568 -454000 ekin = 2.67501362163764 | erot = 2.16830940597275 | epot = -22.9542828268572 | etot = -18.1109597992468 -455000 ekin = 2.56489981687939 | erot = 2.42902486734881 | epot = -22.9396963254754 | etot = -17.9457716412472 -456000 ekin = 2.70565104056165 | erot = 2.41758826939483 | epot = -22.9394278452201 | etot = -17.8161885352636 -457000 ekin = 2.67202110043049 | erot = 2.33461800850218 | epot = -22.9661541099741 | etot = -17.9595150010414 -458000 ekin = 2.80341163315565 | erot = 2.09116834812251 | epot = -22.9873787877665 | etot = -18.0927988064884 -459000 ekin = 2.88302679195822 | erot = 2.11686421326548 | epot = -22.9983193137535 | etot = -17.9984283085298 -460000 ekin = 2.80959444443693 | erot = 1.91875534890949 | epot = -22.9899489536659 | etot = -18.2615991603195 -461000 ekin = 2.74655544888572 | erot = 2.00712299964637 | epot = -22.9641927476616 | etot = -18.2105142991295 -462000 ekin = 2.69410871293393 | erot = 1.85692462055067 | epot = -22.9396822663686 | etot = -18.388648932884 -463000 ekin = 2.68405751272903 | erot = 1.72122902844388 | epot = -22.9206254454229 | etot = -18.51533890425 -464000 ekin = 2.68220436609111 | erot = 1.82183499702516 | epot = -22.9021000717157 | etot = -18.3980607085995 -465000 ekin = 2.72690747044721 | erot = 1.76672692428731 | epot = -22.883580832568 | etot = -18.3899464378335 -466000 ekin = 2.76097376291805 | erot = 1.45315546635121 | epot = -22.853232489585 | etot = -18.6391032603157 -467000 ekin = 2.70206815185864 | erot = 1.48571966445418 | epot = -22.8038556347772 | etot = -18.6160678184644 -468000 ekin = 2.54683782854452 | erot = 1.46932624584363 | epot = -22.7393489246082 | etot = -18.7231848502201 -469000 ekin = 2.57325964052953 | erot = 1.72667647792941 | epot = -22.688489550097 | etot = -18.3885534316381 -470000 ekin = 2.54097506641268 | erot = 1.3901983169653 | epot = -22.635429423222 | etot = -18.7042560398441 -471000 ekin = 2.53075144531174 | erot = 1.56973268857353 | epot = -22.5872254672433 | etot = -18.4867413333581 -472000 ekin = 2.48686143209682 | erot = 1.636086464973 | epot = -22.5386230972982 | etot = -18.4156752002283 -473000 ekin = 2.42292267545308 | erot = 1.87228271405928 | epot = -22.5112867940742 | etot = -18.2160814045618 -474000 ekin = 2.50613933288655 | erot = 2.09524169116573 | epot = -22.5009126606671 | etot = -17.8995316366149 -475000 ekin = 2.45603005290403 | erot = 1.85917779264055 | epot = -22.5137202723091 | etot = -18.1985124267645 -476000 ekin = 2.33468534022204 | erot = 2.02645602102819 | epot = -22.5553111044056 | etot = -18.1941697431554 -477000 ekin = 2.45891726578715 | erot = 2.02023615759312 | epot = -22.6158128757703 | etot = -18.13665945239 -478000 ekin = 2.41477886253639 | erot = 2.43026093865235 | epot = -22.6679361141585 | etot = -17.8228963129698 -479000 ekin = 2.32198252632123 | erot = 2.32644468281388 | epot = -22.7087553607367 | etot = -18.0603281516016 -480000 ekin = 2.3558894173607 | erot = 2.35954657100134 | epot = -22.7435251879183 | etot = -18.0280891995563 -481000 ekin = 2.28452089277901 | erot = 2.2043085242519 | epot = -22.7608284363971 | etot = -18.2719990193662 -482000 ekin = 2.32256646764215 | erot = 2.41557913055296 | epot = -22.7741831402842 | etot = -18.0360375420891 -483000 ekin = 2.27205927409901 | erot = 2.56178717087221 | epot = -22.772822499483 | etot = -17.9389760545117 -484000 ekin = 2.37993337782982 | erot = 2.66126649810807 | epot = -22.741647800889 | etot = -17.7004479249511 -485000 ekin = 2.38190748927821 | erot = 2.61854512767469 | epot = -22.711933457928 | etot = -17.7114808409751 -486000 ekin = 2.33418466506882 | erot = 2.46925253909108 | epot = -22.6824493106804 | etot = -17.8790121065205 -487000 ekin = 2.1809413341112 | erot = 2.69390883740086 | epot = -22.6720546869385 | etot = -17.7972045154264 -488000 ekin = 2.11650686044411 | erot = 2.55325406947429 | epot = -22.6638056402425 | etot = -17.9940447103241 -489000 ekin = 2.21431283780037 | erot = 2.6147077209327 | epot = -22.6573831222825 | etot = -17.8283625635494 -490000 ekin = 2.2177697789255 | erot = 2.2350033945615 | epot = -22.5741440270906 | etot = -18.1213708536035 -491000 ekin = 2.27432682857327 | erot = 1.88817054321459 | epot = -22.4373592688798 | etot = -18.2748618970919 -492000 ekin = 2.53138272091265 | erot = 1.96744277498782 | epot = -22.4175140127836 | etot = -17.9186885168831 -493000 ekin = 2.71682060136876 | erot = 2.08719543513572 | epot = -22.5173229601058 | etot = -17.7133069236013 -494000 ekin = 2.79234310962876 | erot = 1.83822122501528 | epot = -22.5447051999101 | etot = -17.9141408652661 -495000 ekin = 2.76785459319889 | erot = 1.73774545925603 | epot = -22.5287157975834 | etot = -18.0231157451285 -496000 ekin = 2.84739375420042 | erot = 1.56846128670017 | epot = -22.5241542479137 | etot = -18.1082992070132 -497000 ekin = 2.69680214844414 | erot = 1.74348040544617 | epot = -22.5144404613581 | etot = -18.0741579074678 -498000 ekin = 2.62941704239954 | erot = 1.98455622913416 | epot = -22.5178632839582 | etot = -17.9038900124245 -499000 ekin = 2.64804818916994 | erot = 2.28765209546422 | epot = -22.5255155919976 | etot = -17.5898153073635 -500000 ekin = 2.62333387127764 | erot = 2.24107414888827 | epot = -22.5402092035982 | etot = -17.6758011834323 -501000 ekin = 2.58728609470087 | erot = 2.55153168646072 | epot = -22.5581971333473 | etot = -17.4193793521857 -502000 ekin = 2.5743852966721 | erot = 2.59775936587112 | epot = -22.5744776891821 | etot = -17.4023330266389 -503000 ekin = 2.68620055951998 | erot = 2.57830069566431 | epot = -22.5848671752325 | etot = -17.3203659200482 -504000 ekin = 2.70861631349698 | erot = 2.63136597642943 | epot = -22.5422463026807 | etot = -17.2022640127542 -505000 ekin = 2.81322601719043 | erot = 2.35620405508435 | epot = -22.4713277487551 | etot = -17.3018976764803 -506000 ekin = 2.75875978790565 | erot = 2.28114200273201 | epot = -22.4152453500929 | etot = -17.3753435594552 -507000 ekin = 2.76795437715418 | erot = 2.08516805530088 | epot = -22.3599249092895 | etot = -17.5068024768344 -508000 ekin = 2.73683686247786 | erot = 2.23436615836139 | epot = -22.3104902501593 | etot = -17.33928722932 -509000 ekin = 2.78730220151829 | erot = 2.42925226467484 | epot = -22.2669837867326 | etot = -17.0504293205394 -510000 ekin = 2.70408252089224 | erot = 2.30581628327708 | epot = -22.2411716050791 | etot = -17.2312728009098 -511000 ekin = 2.61818706333857 | erot = 2.32198772005121 | epot = -22.2054755882156 | etot = -17.2653008048258 -512000 ekin = 2.62666567898698 | erot = 2.16861742931861 | epot = -22.1496493249523 | etot = -17.3543662166467 -513000 ekin = 2.62864579756442 | erot = 2.28017839888756 | epot = -22.0962074035279 | etot = -17.1873832070759 -514000 ekin = 2.62144790591354 | erot = 2.41032584829371 | epot = -22.0606978370585 | etot = -17.0289240828512 -515000 ekin = 2.41822665966335 | erot = 2.52539385006896 | epot = -22.0307261613949 | etot = -17.0871056516626 -516000 ekin = 2.50897552241959 | erot = 2.78752662759865 | epot = -21.9672371157166 | etot = -16.6707349656983 -517000 ekin = 2.49803351393466 | erot = 2.61327470143909 | epot = -21.8908910019266 | etot = -16.7795827865529 -518000 ekin = 2.40588427132944 | erot = 2.60496520247845 | epot = -21.8271402944048 | etot = -16.8162908205969 -519000 ekin = 2.30783192859357 | erot = 2.28376487382975 | epot = -21.7720265250264 | etot = -17.1804297226031 -520000 ekin = 2.27616423058181 | erot = 2.29434994860391 | epot = -21.7128184146398 | etot = -17.1423042354541 -521000 ekin = 2.24914668110671 | erot = 2.36897117879078 | epot = -21.6721321359535 | etot = -17.054014276056 -522000 ekin = 2.35364771784224 | erot = 2.36695097688788 | epot = -21.6628523798143 | etot = -16.9422536850842 -523000 ekin = 2.37618272265835 | erot = 2.13303138965068 | epot = -21.7051372318525 | etot = -17.1959231195435 -524000 ekin = 2.49723384027372 | erot = 2.24023872654157 | epot = -21.782377913726 | etot = -17.0449053469107 -525000 ekin = 2.4637574766049 | erot = 2.51521139084652 | epot = -21.8666578962014 | etot = -16.88768902875 -526000 ekin = 2.48852380798105 | erot = 2.58777847976823 | epot = -21.9290082944792 | etot = -16.85270600673 -527000 ekin = 2.56408998824219 | erot = 2.71602192536814 | epot = -21.9877682670141 | etot = -16.7076563534038 -528000 ekin = 2.56498509318797 | erot = 2.76910231594647 | epot = -22.0494190498079 | etot = -16.7153316406735 -529000 ekin = 2.49392950866822 | erot = 2.90081498188849 | epot = -22.095325939266 | etot = -16.7005814487092 -530000 ekin = 2.55943772908038 | erot = 3.45143762749468 | epot = -22.1238951653052 | etot = -16.1130198087301 -531000 ekin = 2.62008230330608 | erot = 3.41029569339047 | epot = -22.1596065217836 | etot = -16.1292285250871 -532000 ekin = 2.64345831357267 | erot = 3.25189148347886 | epot = -22.2210179597455 | etot = -16.325668162694 -533000 ekin = 2.66248857759375 | erot = 3.12130181040693 | epot = -22.2938545042492 | etot = -16.5100641162486 -534000 ekin = 2.57837832781882 | erot = 3.40672270429772 | epot = -22.3945209938967 | etot = -16.4094199617802 -535000 ekin = 2.54988429096274 | erot = 3.48601096999938 | epot = -22.4965663420718 | etot = -16.4606710811097 -536000 ekin = 2.54332535815071 | erot = 3.38741257391198 | epot = -22.5966447962839 | etot = -16.6659068642212 -537000 ekin = 2.51621672082876 | erot = 3.4954128648589 | epot = -22.722166058481 | etot = -16.7105364727933 -538000 ekin = 2.55164682489471 | erot = 3.74760630845821 | epot = -22.8591125937163 | etot = -16.5598594603634 -539000 ekin = 2.58092295425579 | erot = 3.80698168734289 | epot = -22.9765606947831 | etot = -16.5886560531845 -540000 ekin = 2.51008871731604 | erot = 3.80582456583089 | epot = -22.9798947810023 | etot = -16.6639814978554 -541000 ekin = 2.46719015763968 | erot = 3.50395862401684 | epot = -22.8431087269563 | etot = -16.8719599452998 -542000 ekin = 2.59107475639089 | erot = 3.1706666262415 | epot = -22.8744258545954 | etot = -17.112684471963 -543000 ekin = 2.6362020136149 | erot = 3.06589292292655 | epot = -23.0791931656973 | etot = -17.3770982291558 -544000 ekin = 2.76243033839971 | erot = 2.75752131636956 | epot = -23.190283999358 | etot = -17.6703323445887 -545000 ekin = 2.77751893807151 | erot = 2.90000680655544 | epot = -23.2046062023304 | etot = -17.5270804577034 -546000 ekin = 2.78059502363043 | erot = 2.54289051406663 | epot = -23.2005103103105 | etot = -17.8770247726134 -547000 ekin = 2.81545617905213 | erot = 2.47192481242818 | epot = -23.17185559686 | etot = -17.8844746053797 -548000 ekin = 2.79144209452777 | erot = 2.80250244565799 | epot = -23.1234791781376 | etot = -17.5295346379519 -549000 ekin = 2.75373348946697 | erot = 2.71813060504091 | epot = -23.0602788235302 | etot = -17.5884147290223 -550000 ekin = 2.68546541277406 | erot = 2.77855841780881 | epot = -22.9807527132682 | etot = -17.5167288826854 -551000 ekin = 2.63458963816006 | erot = 2.84363646369278 | epot = -22.8852605151349 | etot = -17.4070344132821 -552000 ekin = 2.65549146174165 | erot = 2.88006578689775 | epot = -22.7742141173518 | etot = -17.2386568687124 -553000 ekin = 2.61257263960416 | erot = 2.50580069544593 | epot = -22.6366728838901 | etot = -17.51829954884 -554000 ekin = 2.55042887500008 | erot = 2.45156308445395 | epot = -22.5169799021635 | etot = -17.5149879427094 -555000 ekin = 2.48771740920183 | erot = 2.41959978358368 | epot = -22.4015661830959 | etot = -17.4942489903104 -556000 ekin = 2.43741510652896 | erot = 2.45751361710346 | epot = -22.2928810834869 | etot = -17.3979523598545 -557000 ekin = 2.35602361024325 | erot = 2.35108817931548 | epot = -22.2068336513711 | etot = -17.4997218618124 -558000 ekin = 2.29845334881475 | erot = 2.47944197593299 | epot = -22.1269301143065 | etot = -17.3490347895588 -559000 ekin = 2.30547484128377 | erot = 2.43861674436455 | epot = -22.0431486095149 | etot = -17.2990570238666 -560000 ekin = 2.2773591477684 | erot = 2.22067768733761 | epot = -21.9730451699076 | etot = -17.4750083348016 -561000 ekin = 2.29286875562459 | erot = 2.1199168453984 | epot = -21.9034779049411 | etot = -17.4906923039181 -562000 ekin = 2.19274483675777 | erot = 2.46930771586789 | epot = -21.889396099988 | etot = -17.2273435473624 -563000 ekin = 2.2550795500483 | erot = 2.41065657987129 | epot = -21.9034392529017 | etot = -17.2377031229821 -564000 ekin = 2.40459323350315 | erot = 2.24328259671741 | epot = -21.940420807587 | etot = -17.2925449773665 -565000 ekin = 2.45683133378084 | erot = 2.27185510495033 | epot = -22.0074255927214 | etot = -17.2787391539902 -566000 ekin = 2.40141767311485 | erot = 2.21041354599854 | epot = -22.0735209036132 | etot = -17.4616896844998 -567000 ekin = 2.4457477053 | erot = 2.11328940794156 | epot = -22.1387930635642 | etot = -17.5797559503226 -568000 ekin = 2.4257005007209 | erot = 2.18749548652436 | epot = -22.1800917698727 | etot = -17.5668957826274 -569000 ekin = 2.41454722540358 | erot = 2.10107949642207 | epot = -22.2121048457969 | etot = -17.6964781239712 -570000 ekin = 2.2989763814646 | erot = 2.04752727974979 | epot = -22.2369346580048 | etot = -17.8904309967904 -571000 ekin = 2.37657622585406 | erot = 2.05748511989243 | epot = -22.2528258700713 | etot = -17.8187645243249 -572000 ekin = 2.31682251679288 | erot = 2.58991099215535 | epot = -22.2496997094434 | etot = -17.3429662004952 -573000 ekin = 2.30400671606327 | erot = 2.31011895599926 | epot = -22.2262777020444 | etot = -17.6121520299819 -574000 ekin = 2.22032912036986 | erot = 2.34605820626857 | epot = -22.1986731397126 | etot = -17.6322858130742 -575000 ekin = 2.32899896279976 | erot = 2.14115178550432 | epot = -22.1599463152595 | etot = -17.6897955669554 -576000 ekin = 2.39677965647583 | erot = 2.16319777458978 | epot = -22.1106499071578 | etot = -17.5506724760922 -577000 ekin = 2.3416506735784 | erot = 1.93700136472036 | epot = -22.0653568060899 | etot = -17.7867047677912 -578000 ekin = 2.16459341404815 | erot = 1.94455021171708 | epot = -22.0220297065976 | etot = -17.9128860808323 -579000 ekin = 2.10243284337438 | erot = 1.93292394186433 | epot = -21.9718679160589 | etot = -17.9365111308202 -580000 ekin = 1.99604497344192 | erot = 1.95521625056195 | epot = -21.9148231396272 | etot = -17.9635619156234 -581000 ekin = 1.96384176915027 | erot = 1.99100077453193 | epot = -21.8663464602613 | etot = -17.9115039165791 -582000 ekin = 1.86034078875963 | erot = 1.90507522813592 | epot = -21.8442116641844 | etot = -18.0787956472888 -583000 ekin = 1.71909602928123 | erot = 1.97209600265412 | epot = -21.8622366159148 | etot = -18.1710445839794 -584000 ekin = 1.70364742117104 | erot = 1.8409043836361 | epot = -21.9097350864251 | etot = -18.365183281618 -585000 ekin = 1.74431579790209 | erot = 2.03905704940611 | epot = -21.9890373916311 | etot = -18.2056645443229 -586000 ekin = 1.73466674324847 | erot = 1.83902306942852 | epot = -22.0843760980402 | etot = -18.5106862853632 -587000 ekin = 1.69495214035966 | erot = 2.05654584168955 | epot = -22.1748305300913 | etot = -18.4233325480421 -588000 ekin = 1.81991084277843 | erot = 2.03271452479358 | epot = -22.2619123801789 | etot = -18.4092870126069 -589000 ekin = 1.75774114592667 | erot = 2.09107160464917 | epot = -22.3245174454579 | etot = -18.475704694882 -590000 ekin = 1.72192880825666 | erot = 2.02708321623591 | epot = -22.3712739626592 | etot = -18.6222619381666 -591000 ekin = 1.76801497004168 | erot = 2.19934356351447 | epot = -22.4026553786929 | etot = -18.4352968451368 -592000 ekin = 1.73818904167478 | erot = 2.31753844822586 | epot = -22.4297727542858 | etot = -18.3740452643852 -593000 ekin = 1.74423680346885 | erot = 2.35378967969654 | epot = -22.43093631708 | etot = -18.3329098339146 -594000 ekin = 1.74360225576643 | erot = 1.98671317855341 | epot = -22.3849580162794 | etot = -18.6546425819596 -595000 ekin = 1.82597622479122 | erot = 2.13309374747926 | epot = -22.390309310767 | etot = -18.4312393384965 -596000 ekin = 1.88347190280875 | erot = 2.21700247043638 | epot = -22.4390117320808 | etot = -18.3385373588356 -597000 ekin = 1.85682865820151 | erot = 2.22335853873382 | epot = -22.4665965332847 | etot = -18.3864093363494 -598000 ekin = 1.90006820905243 | erot = 2.42053542571024 | epot = -22.4694279641808 | etot = -18.1488243294181 -599000 ekin = 1.90071729874354 | erot = 2.59878396537104 | epot = -22.4910623963926 | etot = -17.991561132278 -600000 ekin = 1.9775296369167 | erot = 2.72441502124518 | epot = -22.5477576362776 | etot = -17.8458129781158 -601000 ekin = 1.85698550625183 | erot = 2.88505630055951 | epot = -22.601413276632 | etot = -17.8593714698207 -602000 ekin = 1.85670612852394 | erot = 2.99246755772118 | epot = -22.6585474549208 | etot = -17.8093737686757 -603000 ekin = 1.86635938777731 | erot = 2.79466925677628 | epot = -22.7047123446179 | etot = -18.0436837000643 -604000 ekin = 1.85627372221488 | erot = 2.9645426732677 | epot = -22.7247435540802 | etot = -17.9039271585976 -605000 ekin = 1.90713526215439 | erot = 2.83334095597271 | epot = -22.7033988480802 | etot = -17.9629226299531 -606000 ekin = 1.97855456734149 | erot = 2.44168814330719 | epot = -22.6272048618403 | etot = -18.2069621511916 -607000 ekin = 2.01266482611072 | erot = 2.45716329068721 | epot = -22.5070850149334 | etot = -18.0372568981355 -608000 ekin = 2.12878560429552 | erot = 2.31425337484015 | epot = -22.3497088958722 | etot = -17.9066699167365 -609000 ekin = 2.06312041868314 | erot = 2.11817811077725 | epot = -22.1990535325683 | etot = -18.0177550031079 -610000 ekin = 2.16915995218538 | erot = 2.15710310478954 | epot = -22.0738713202685 | etot = -17.7476082632936 -611000 ekin = 2.2479062777386 | erot = 2.44524506443959 | epot = -21.9773927987228 | etot = -17.2842414565446 -612000 ekin = 2.33407663304696 | erot = 2.43880885419916 | epot = -21.9158194120391 | etot = -17.142933924793 -613000 ekin = 2.48627136554596 | erot = 2.04564905753185 | epot = -21.9014181358314 | etot = -17.3694977127536 -614000 ekin = 2.63092379207175 | erot = 1.78137353630872 | epot = -21.9268892251558 | etot = -17.5145918967753 -615000 ekin = 2.76847753887659 | erot = 1.747045066359 | epot = -22.0144396036922 | etot = -17.4989169984566 -616000 ekin = 2.91908707455727 | erot = 1.78290613271662 | epot = -22.118601225114 | etot = -17.4166080178401 -617000 ekin = 3.15203249393301 | erot = 1.78303328673775 | epot = -22.2256012419585 | etot = -17.2905354612877 -618000 ekin = 3.31119378517932 | erot = 1.96412968205628 | epot = -22.3133840086656 | etot = -17.03806054143 -619000 ekin = 3.47590250528844 | erot = 1.76611683746786 | epot = -22.3772219575797 | etot = -17.1352026148234 -620000 ekin = 3.48874988045416 | erot = 1.89528011242379 | epot = -22.4384551139399 | etot = -17.0544251210619 -621000 ekin = 3.61622461981386 | erot = 1.99344049296392 | epot = -22.4893103152157 | etot = -16.8796452024379 -622000 ekin = 3.58399773461898 | erot = 1.74513664213442 | epot = -22.4803416552216 | etot = -17.1512072784682 -623000 ekin = 3.63032006314562 | erot = 1.71430163919961 | epot = -22.4430926293461 | etot = -17.0984709270009 -624000 ekin = 3.65855713197035 | erot = 1.69922484729333 | epot = -22.3868122910147 | etot = -17.029030311751 -625000 ekin = 3.60887827930819 | erot = 1.53990637330185 | epot = -22.3164178534658 | etot = -17.1676332008557 -626000 ekin = 3.52660460237184 | erot = 1.50586548866506 | epot = -22.2442897351173 | etot = -17.2118196440804 -627000 ekin = 3.5034371177018 | erot = 1.65554299653922 | epot = -22.1699228898754 | etot = -17.0109427756344 -628000 ekin = 3.39027059126343 | erot = 1.75167273235764 | epot = -22.088238530203 | etot = -16.9462952065819 -629000 ekin = 3.2398815091692 | erot = 1.71907571962451 | epot = -21.9985657464089 | etot = -17.0396085176152 -630000 ekin = 3.19313977959947 | erot = 1.92181644528361 | epot = -21.9264321634454 | etot = -16.8114759385624 -631000 ekin = 3.16387923134673 | erot = 1.95916493180212 | epot = -21.8395694883599 | etot = -16.7165253252111 -632000 ekin = 3.1485947140351 | erot = 1.97621264135334 | epot = -21.7846629506647 | etot = -16.6598555952762 -633000 ekin = 3.21562845702805 | erot = 2.00714201834292 | epot = -21.7459219259819 | etot = -16.523151450611 -634000 ekin = 3.18996985450964 | erot = 2.012013115691 | epot = -21.7056771658785 | etot = -16.5036941956778 -635000 ekin = 3.09651235720973 | erot = 1.73602275759664 | epot = -21.6544424588023 | etot = -16.821907343996 -636000 ekin = 2.92860815614997 | erot = 1.85589302961915 | epot = -21.6235143680234 | etot = -16.8390131822543 -637000 ekin = 2.91450492940613 | erot = 1.98660531398783 | epot = -21.6191336665839 | etot = -16.71802342319 -638000 ekin = 2.98864643224901 | erot = 2.52300956640108 | epot = -21.6153555894524 | etot = -16.1036995908023 -639000 ekin = 2.82285402890248 | erot = 2.58031703406066 | epot = -21.5893617816822 | etot = -16.1861907187191 -640000 ekin = 2.87726879521912 | erot = 2.7163927085115 | epot = -21.5512867369313 | etot = -15.9576252332007 -641000 ekin = 2.95903007169266 | erot = 2.43559640758648 | epot = -21.5137572402012 | etot = -16.119130760922 -642000 ekin = 2.96204133827632 | erot = 2.5007390891145 | epot = -21.4303396745979 | etot = -15.9675592472071 -643000 ekin = 2.95135321760987 | erot = 2.18430881955823 | epot = -21.3830067810411 | etot = -16.247344743873 -644000 ekin = 2.89461472263122 | erot = 2.24797742659958 | epot = -21.3844502347312 | etot = -16.2418580855004 -645000 ekin = 2.95435208333517 | erot = 2.48214942109185 | epot = -21.3637410798344 | etot = -15.9272395754073 -646000 ekin = 2.90556723575754 | erot = 2.30743635404398 | epot = -21.3137753959635 | etot = -16.100771806162 -647000 ekin = 2.90760512758873 | erot = 2.34216740244848 | epot = -21.2632699171358 | etot = -16.0134973870986 -648000 ekin = 2.85798779133743 | erot = 2.18813680751415 | epot = -21.2316650481513 | etot = -16.1855404492997 -649000 ekin = 2.80110553006876 | erot = 1.9978930926835 | epot = -21.2271459685493 | etot = -16.4281473457971 -650000 ekin = 2.78705126936001 | erot = 2.05433186051914 | epot = -21.2258730978758 | etot = -16.3844899679966 -651000 ekin = 2.82981122207192 | erot = 2.24476751487047 | epot = -21.2549338926241 | etot = -16.1803551556817 -652000 ekin = 2.81187017826329 | erot = 2.46541600128351 | epot = -21.3104029656995 | etot = -16.0331167861527 -653000 ekin = 2.97461611593798 | erot = 2.32074630167006 | epot = -21.3681399998169 | etot = -16.0727775822089 -654000 ekin = 2.88164611559735 | erot = 2.38213902831396 | epot = -21.398131859391 | etot = -16.1343467154797 -655000 ekin = 2.94913378760835 | erot = 2.34812868784279 | epot = -21.4113698116753 | etot = -16.1141073362242 -656000 ekin = 2.89233729062061 | erot = 2.39374651226465 | epot = -21.4288546902071 | etot = -16.1427708873218 -657000 ekin = 2.77598738951928 | erot = 2.49755521549778 | epot = -21.4449504691839 | etot = -16.1714078641668 -658000 ekin = 2.77740080353724 | erot = 2.62230590128047 | epot = -21.4463092301612 | etot = -16.0466025253435 -659000 ekin = 2.65259875229227 | erot = 2.75527600584006 | epot = -21.4247610675881 | etot = -16.0168863094557 -660000 ekin = 2.56686955703644 | erot = 2.6203757628529 | epot = -21.398256132964 | etot = -16.2110108130746 -661000 ekin = 2.65054440121176 | erot = 2.62707264418951 | epot = -21.3903690458669 | etot = -16.1127520004656 -662000 ekin = 2.57957249167055 | erot = 2.57121547805659 | epot = -21.3759360832757 | etot = -16.2251481135485 -663000 ekin = 2.48664501783153 | erot = 2.38657187242632 | epot = -21.393438567821 | etot = -16.5202216775632 -664000 ekin = 2.5164577766111 | erot = 2.20401035947354 | epot = -21.4329380039057 | etot = -16.7124698678211 -665000 ekin = 2.44076978766911 | erot = 2.41816703577515 | epot = -21.4520134506819 | etot = -16.5930766272377 -666000 ekin = 2.35012835368459 | erot = 2.6049661600097 | epot = -21.4686085435909 | etot = -16.5135140298966 -667000 ekin = 2.32189657004522 | erot = 2.57250144791985 | epot = -21.4939818560077 | etot = -16.5995838380426 -668000 ekin = 2.36116261151341 | erot = 2.4186050787805 | epot = -21.5056838331986 | etot = -16.7259161429046 -669000 ekin = 2.31387988694876 | erot = 2.33668050703784 | epot = -21.5343548142369 | etot = -16.8837944202503 -670000 ekin = 2.39198713502033 | erot = 2.44748109573426 | epot = -21.5481637926254 | etot = -16.7086955618709 -671000 ekin = 2.4156803978936 | erot = 2.60129732112631 | epot = -21.6059621481886 | etot = -16.5889844291687 -672000 ekin = 2.5596138312128 | erot = 2.5516494198216 | epot = -21.7089264495899 | etot = -16.5976631985555 -673000 ekin = 2.60207943153894 | erot = 2.89040304008822 | epot = -21.8182919408405 | etot = -16.3258094692134 -674000 ekin = 2.7364856973748 | erot = 2.8185501663043 | epot = -21.9222017117615 | etot = -16.3671658480824 -675000 ekin = 2.91114076539504 | erot = 2.36500632401751 | epot = -22.0018822691681 | etot = -16.7257351797556 -676000 ekin = 2.93341061527256 | erot = 2.28532481615684 | epot = -22.0731286226862 | etot = -16.8543931912568 -677000 ekin = 3.01470682908092 | erot = 2.22858273949068 | epot = -22.1284745680575 | etot = -16.8851849994859 -678000 ekin = 3.14497803943646 | erot = 1.93068246054169 | epot = -22.1456906590923 | etot = -17.0700301591141 -679000 ekin = 3.29461438438603 | erot = 2.10760912118867 | epot = -22.136180621795 | etot = -16.7339571162203 -680000 ekin = 3.37176530279823 | erot = 2.01104009704006 | epot = -22.1041151314318 | etot = -16.7213097315935 -681000 ekin = 3.45483484720644 | erot = 1.90067457792177 | epot = -22.0463762684202 | etot = -16.690866843292 -682000 ekin = 3.37894348708854 | erot = 1.72137005878507 | epot = -21.9505620370442 | etot = -16.8502484911706 -683000 ekin = 3.42286368355835 | erot = 1.85126780834271 | epot = -21.8191972813592 | etot = -16.5450657894581 -684000 ekin = 3.36291962928525 | erot = 1.78272354471438 | epot = -21.6428884495561 | etot = -16.4972452755565 -685000 ekin = 3.36082871274671 | erot = 1.56476357384112 | epot = -21.4554201037061 | etot = -16.5298278171182 -686000 ekin = 3.29456600954367 | erot = 1.4526614688562 | epot = -21.2708420183486 | etot = -16.5236145399487 -687000 ekin = 3.28683183665721 | erot = 1.05147246964411 | epot = -21.0945257475368 | etot = -16.7562214412355 -688000 ekin = 3.12005734691895 | erot = 1.15864732674183 | epot = -20.9292915494191 | etot = -16.6505868757583 -689000 ekin = 2.98255457232255 | erot = 1.23350933506074 | epot = -20.7891561678794 | etot = -16.5730922604961 -690000 ekin = 2.88677394533053 | erot = 1.14959548133381 | epot = -20.6827307127442 | etot = -16.6463612860799 -691000 ekin = 2.85231691921442 | erot = 1.34938947635194 | epot = -20.6187495888218 | etot = -16.4170431932554 -692000 ekin = 2.8239953629433 | erot = 1.61591108279267 | epot = -20.5825839292405 | etot = -16.1426774835045 -693000 ekin = 2.78364237672009 | erot = 1.75822822075907 | epot = -20.5907390731059 | etot = -16.0488684756267 -694000 ekin = 2.73371563485523 | erot = 2.08537526939357 | epot = -20.6328696988297 | etot = -15.8137787945809 -695000 ekin = 2.57124739242717 | erot = 2.14630522202631 | epot = -20.6823542908161 | etot = -15.9648016763626 -696000 ekin = 2.51399296937018 | erot = 2.55867118356007 | epot = -20.7367847556426 | etot = -15.6641206027124 -697000 ekin = 2.50454809499975 | erot = 2.50215716077685 | epot = -20.7898428219569 | etot = -15.7831375661803 -698000 ekin = 2.36358142640515 | erot = 2.63892421049651 | epot = -20.814814737848 | etot = -15.8123091009464 -699000 ekin = 2.3119934072466 | erot = 2.68625065707116 | epot = -20.7956836949871 | etot = -15.7974396306693 -700000 ekin = 2.14616834772929 | erot = 2.12698342038349 | epot = -20.7725738213787 | etot = -16.4994220532659 -701000 ekin = 2.15539690119101 | erot = 2.17922309078409 | epot = -20.7552775762039 | etot = -16.4206575842288 -702000 ekin = 2.10080573596304 | erot = 2.11876313824385 | epot = -20.737552181646 | etot = -16.5179833074391 -703000 ekin = 2.11218006165615 | erot = 2.10588532277649 | epot = -20.7475858269112 | etot = -16.5295204424786 -704000 ekin = 2.12315820389575 | erot = 2.10220748203614 | epot = -20.757299853276 | etot = -16.5319341673441 -705000 ekin = 2.15166233402754 | erot = 2.14022995734117 | epot = -20.7941736502218 | etot = -16.5022813588531 -706000 ekin = 2.15163098226746 | erot = 2.26908854153834 | epot = -20.8512276988327 | etot = -16.430508175027 -707000 ekin = 2.15471286696278 | erot = 2.52657902495319 | epot = -20.9520579644167 | etot = -16.2707660725007 -708000 ekin = 2.17467467531748 | erot = 2.49469457222098 | epot = -21.0502066736915 | etot = -16.3808374261531 -709000 ekin = 2.25270875429065 | erot = 2.67362934165225 | epot = -21.1795445148272 | etot = -16.2532064188843 -710000 ekin = 2.19946540304423 | erot = 2.99965152220139 | epot = -21.3025369771195 | etot = -16.1034200518739 -711000 ekin = 2.25060849346072 | erot = 2.6945596185851 | epot = -21.3800741765592 | etot = -16.4349060645134 -712000 ekin = 2.31009709048309 | erot = 2.56904053029372 | epot = -21.4438411099721 | etot = -16.5647034891953 -713000 ekin = 2.34856712569142 | erot = 2.67010815786076 | epot = -21.4921710147997 | etot = -16.4734957312475 -714000 ekin = 2.46551783464037 | erot = 2.47127151678304 | epot = -21.4976914761194 | etot = -16.5609021246959 -715000 ekin = 2.51889281585643 | erot = 2.3942213472493 | epot = -21.4732726012164 | etot = -16.5601584381107 -716000 ekin = 2.57715724769554 | erot = 2.54742070298212 | epot = -21.4493966986361 | etot = -16.3248187479584 -717000 ekin = 2.65149378986134 | erot = 2.37788349879553 | epot = -21.4573082004001 | etot = -16.4279309117432 -718000 ekin = 2.69352880755697 | erot = 2.62278633313092 | epot = -21.4974593554869 | etot = -16.181144214799 -719000 ekin = 2.80177184525137 | erot = 2.54312012627449 | epot = -21.5233281256748 | etot = -16.178436154149 -720000 ekin = 2.69854861926931 | erot = 2.43897381701018 | epot = -21.5590218912255 | etot = -16.421499454946 -721000 ekin = 2.67018557216469 | erot = 2.50608214081759 | epot = -21.6315812717051 | etot = -16.4553135587228 -722000 ekin = 2.65282106714843 | erot = 2.66679722018778 | epot = -21.7056377642899 | etot = -16.3860194769537 -723000 ekin = 2.65361827521915 | erot = 2.97622205975865 | epot = -21.7797776559554 | etot = -16.1499373209776 -724000 ekin = 2.60569769803766 | erot = 2.76020150079788 | epot = -21.8376307834359 | etot = -16.4717315846004 -725000 ekin = 2.63127869433962 | erot = 2.69399118898667 | epot = -21.8984299962585 | etot = -16.5731601129322 -726000 ekin = 2.72545330440262 | erot = 2.64253926181369 | epot = -21.9407919115086 | etot = -16.5727993452923 -727000 ekin = 2.65040284294011 | erot = 2.78538015556012 | epot = -21.9637938172391 | etot = -16.5280108187389 -728000 ekin = 2.48179003902746 | erot = 2.97450520962362 | epot = -21.9479581531599 | etot = -16.4916629045088 -729000 ekin = 2.52972405397302 | erot = 2.9021249673657 | epot = -21.9040262067784 | etot = -16.4721771854397 -730000 ekin = 2.53115260905489 | erot = 2.84472555705245 | epot = -21.8740439587388 | etot = -16.4981657926314 -731000 ekin = 2.54145691681998 | erot = 2.59870522769011 | epot = -21.8660177522137 | etot = -16.7258556077036 -732000 ekin = 2.53248561362187 | erot = 2.72510944305618 | epot = -21.8573992551135 | etot = -16.5998041984355 -733000 ekin = 2.62625070581089 | erot = 2.51680047965277 | epot = -21.8396073656003 | etot = -16.6965561801366 -734000 ekin = 2.64998616374819 | erot = 2.7284569210359 | epot = -21.8405294812888 | etot = -16.4620863965047 -735000 ekin = 2.69306207166523 | erot = 3.07169199347549 | epot = -21.8204798153913 | etot = -16.0557257502506 -736000 ekin = 2.72260351822599 | erot = 2.73658566507879 | epot = -21.8062871121359 | etot = -16.3470979288311 -737000 ekin = 2.7587059894237 | erot = 2.61625561790474 | epot = -21.7997278882048 | etot = -16.4247662808763 -738000 ekin = 2.9718371126315 | erot = 2.24889762319009 | epot = -21.815880148502 | etot = -16.5951454126805 -739000 ekin = 3.05953080590062 | erot = 2.0925516015282 | epot = -21.860369608401 | etot = -16.7082872009721 -740000 ekin = 3.27063059251506 | erot = 2.33629691806438 | epot = -21.928358182454 | etot = -16.3214306718745 -741000 ekin = 3.35389594882473 | erot = 2.3177523792099 | epot = -21.990534815749 | etot = -16.3188864877144 -742000 ekin = 3.37765257218279 | erot = 2.24621136389772 | epot = -22.0551085268026 | etot = -16.4312445907221 -743000 ekin = 3.34761803886807 | erot = 2.11604292737055 | epot = -22.1501165805121 | etot = -16.6864556142735 -744000 ekin = 3.45014316044981 | erot = 2.26283739801091 | epot = -22.2301851995846 | etot = -16.5172046411239 -745000 ekin = 3.50577437774322 | erot = 2.18082158773838 | epot = -22.2958892423641 | etot = -16.6092932768825 -746000 ekin = 3.62379564063212 | erot = 2.29172371220084 | epot = -22.3504185189715 | etot = -16.4348991661385 -747000 ekin = 3.66042054955228 | erot = 2.20475025047744 | epot = -22.3851646701862 | etot = -16.5199938701565 -748000 ekin = 3.5097454014349 | erot = 2.406502625722 | epot = -22.4178592321322 | etot = -16.5016112049753 -749000 ekin = 3.56386965172274 | erot = 2.05758013521606 | epot = -22.4625938818873 | etot = -16.8411440949485 -750000 ekin = 3.49499037119352 | erot = 2.1170532032316 | epot = -22.5182146312758 | etot = -16.9061710568507 -751000 ekin = 3.52059041081486 | erot = 2.1645623466796 | epot = -22.570867136707 | etot = -16.8857143792125 -752000 ekin = 3.52922989091539 | erot = 2.13328496260282 | epot = -22.6142453819195 | etot = -16.9517305284013 -753000 ekin = 3.54450333705355 | erot = 1.90175527543433 | epot = -22.6772611743025 | etot = -17.2310025618146 -754000 ekin = 3.45153480837739 | erot = 1.87218797413988 | epot = -22.7422768873044 | etot = -17.4185541047872 -755000 ekin = 3.40998140310187 | erot = 1.79765011978447 | epot = -22.7840720762432 | etot = -17.5764405533568 -756000 ekin = 3.34055243015618 | erot = 1.98893101943512 | epot = -22.8015249198687 | etot = -17.4720414702774 -757000 ekin = 3.25995163881785 | erot = 2.23144065289712 | epot = -22.817973605037 | etot = -17.326581313322 -758000 ekin = 3.16254182007881 | erot = 2.33708167519886 | epot = -22.7968151839726 | etot = -17.2971916886949 -759000 ekin = 3.08959154816294 | erot = 2.90979409874057 | epot = -22.711924149132 | etot = -16.7125385022285 -760000 ekin = 3.12610940125223 | erot = 2.7438695705545 | epot = -22.5354298293442 | etot = -16.6654508575375 -761000 ekin = 3.01773123261609 | erot = 2.54441842482903 | epot = -22.287824947537 | etot = -16.7256752900918 -762000 ekin = 2.78676830407932 | erot = 2.45851569402079 | epot = -22.0050811851124 | etot = -16.7597971870123 -763000 ekin = 2.66585974802302 | erot = 2.362311357248 | epot = -21.722043030106 | etot = -16.693871924835 -764000 ekin = 2.45269004589485 | erot = 2.21799353566102 | epot = -21.4437328772763 | etot = -16.7730492957204 -765000 ekin = 2.33602063980822 | erot = 2.18630884760143 | epot = -21.2172136821333 | etot = -16.6948841947237 -766000 ekin = 2.29166126734383 | erot = 2.30483974019187 | epot = -21.0282994393447 | etot = -16.431798431809 -767000 ekin = 2.19131441806702 | erot = 2.03557115351125 | epot = -20.8759897944564 | etot = -16.6491042228781 -768000 ekin = 2.07724554805813 | erot = 2.24966311077066 | epot = -20.7557602191218 | etot = -16.4288515602931 -769000 ekin = 2.05775411195588 | erot = 2.4254243464562 | epot = -20.6955218025018 | etot = -16.2123433440898 -770000 ekin = 2.00758682747633 | erot = 2.45906745907278 | epot = -20.6929044608197 | etot = -16.2262501742706 -771000 ekin = 1.98409315586994 | erot = 2.48472564199802 | epot = -20.7734270007259 | etot = -16.3046082028579 -772000 ekin = 1.96669673892109 | erot = 2.78510583323484 | epot = -20.9254659410943 | etot = -16.1736633689383 -773000 ekin = 2.02461047276462 | erot = 2.78254769070796 | epot = -21.1083738193744 | etot = -16.3012156559018 -774000 ekin = 2.11360336305223 | erot = 2.98822109565685 | epot = -21.3029651154827 | etot = -16.2011406567736 -775000 ekin = 2.14002916093923 | erot = 3.19368392739119 | epot = -21.5172002816088 | etot = -16.1834871932784 -776000 ekin = 2.24832330955158 | erot = 3.06531971326436 | epot = -21.7038275157919 | etot = -16.390184492976 -777000 ekin = 2.26862051853018 | erot = 3.052041975564 | epot = -21.8350670013856 | etot = -16.5144045072914 -778000 ekin = 2.28742554048397 | erot = 3.14948640814728 | epot = -21.9086978776173 | etot = -16.4717859289861 -779000 ekin = 2.37679849205823 | erot = 3.25877776275542 | epot = -21.9331744453774 | etot = -16.2975981905637 -780000 ekin = 2.41113222109188 | erot = 3.41326897159812 | epot = -21.8804415437782 | etot = -16.0560403510882 -781000 ekin = 2.35841060920419 | erot = 3.41692834903725 | epot = -21.7562873535247 | etot = -15.9809483952833 -782000 ekin = 2.33104722618925 | erot = 3.31967786761421 | epot = -21.5791021588893 | etot = -15.9283770650858 -783000 ekin = 2.44468610858592 | erot = 3.39120123576657 | epot = -21.3872233744809 | etot = -15.5513360301284 -784000 ekin = 2.47031155030493 | erot = 3.16062374062837 | epot = -21.2067959255538 | etot = -15.5758606346205 -785000 ekin = 2.44425304006453 | erot = 2.93358092964967 | epot = -21.066643439753 | etot = -15.6888094700389 -786000 ekin = 2.38361530280111 | erot = 2.47008597237393 | epot = -20.9753503604675 | etot = -16.1216490852925 -787000 ekin = 2.48426374783216 | erot = 2.47298901652775 | epot = -20.8359485090504 | etot = -15.8786957446905 -788000 ekin = 2.62422129022946 | erot = 2.14521403572779 | epot = -20.7277036502885 | etot = -15.9582683243313 -789000 ekin = 2.71455119012379 | erot = 2.24597257975577 | epot = -20.9557602381699 | etot = -15.9952364682903 -790000 ekin = 2.89566287380398 | erot = 2.37559330223226 | epot = -21.3404176331993 | etot = -16.069161457163 -791000 ekin = 2.93118110717492 | erot = 2.41626490731772 | epot = -21.5892702620191 | etot = -16.2418242475265 -792000 ekin = 2.94573011047197 | erot = 2.50772398358449 | epot = -21.779447974455 | etot = -16.3259938803986 -793000 ekin = 2.88905153418616 | erot = 2.38272361409117 | epot = -21.9056315911052 | etot = -16.6338564428279 -794000 ekin = 2.80588096705402 | erot = 2.32779825823209 | epot = -21.9743818696615 | etot = -16.8407026443754 -795000 ekin = 2.70597772737626 | erot = 2.07317402356788 | epot = -22.0026881808375 | etot = -17.2235364298933 -796000 ekin = 2.61721688822854 | erot = 2.08773529507834 | epot = -21.9918041689519 | etot = -17.286851985645 -797000 ekin = 2.43136202877212 | erot = 1.9804893387745 | epot = -21.9515392836584 | etot = -17.5396879161117 -798000 ekin = 2.36116858693514 | erot = 1.82755970456288 | epot = -21.900064527295 | etot = -17.7113362357969 -799000 ekin = 2.29297525756191 | erot = 1.54383623564202 | epot = -21.829172635306 | etot = -17.9923611421021 -800000 ekin = 2.24935465151725 | erot = 1.54461847951829 | epot = -21.725975188811 | etot = -17.9320020577754 -801000 ekin = 2.14652429984749 | erot = 1.41717049108724 | epot = -21.638461811624 | etot = -18.0747670206892 -802000 ekin = 2.30260756676161 | erot = 1.51416478035546 | epot = -21.5464279977214 | etot = -17.7296556506043 -803000 ekin = 2.3453462856965 | erot = 1.4094988657911 | epot = -21.5017245308287 | etot = -17.7468793793411 -804000 ekin = 2.3175234695651 | erot = 1.5752835135108 | epot = -21.5228204134075 | etot = -17.6300134303316 -805000 ekin = 2.5190836302223 | erot = 2.02682036822104 | epot = -21.6250345942614 | etot = -17.079130595818 -806000 ekin = 2.69359804195369 | erot = 2.31785574785072 | epot = -21.7872941337149 | etot = -16.7758403439105 -807000 ekin = 2.78033847998957 | erot = 2.41121019329391 | epot = -21.9922590001467 | etot = -16.8007103268633 -808000 ekin = 2.80619611495448 | erot = 2.63792095913468 | epot = -22.2205031545377 | etot = -16.7763860804485 -809000 ekin = 2.88326450587592 | erot = 2.67886677112956 | epot = -22.4540143776033 | etot = -16.8918831005978 -810000 ekin = 2.91302007052298 | erot = 2.96339278377582 | epot = -22.6564267335957 | etot = -16.7800138792969 -811000 ekin = 3.09829332412733 | erot = 2.61119529725635 | epot = -22.8014808233362 | etot = -17.0919922019525 -812000 ekin = 3.08224679909935 | erot = 2.59515009531311 | epot = -22.8823180456431 | etot = -17.2049211512307 -813000 ekin = 3.0091695521178 | erot = 2.75135704659747 | epot = -22.9208796974764 | etot = -17.1603530987612 -814000 ekin = 2.97174307315438 | erot = 2.9052545136944 | epot = -22.9341256772718 | etot = -17.057128090423 -815000 ekin = 2.96997620608158 | erot = 3.14378750342447 | epot = -22.9208614386061 | etot = -16.8070977291 -816000 ekin = 2.92448217396056 | erot = 2.88577656649698 | epot = -22.878209439187 | etot = -17.0679506987294 -817000 ekin = 2.88310554429891 | erot = 2.61870439923339 | epot = -22.8398760621413 | etot = -17.338066118609 -818000 ekin = 2.81866856581223 | erot = 2.51624869438272 | epot = -22.7906528740449 | etot = -17.4557356138499 -819000 ekin = 2.6919079109904 | erot = 1.98944862516352 | epot = -22.7267915943543 | etot = -18.0454350582004 -820000 ekin = 2.68723603003253 | erot = 1.98686669393802 | epot = -22.684856204087 | etot = -18.0107534801164 -821000 ekin = 2.54604202399357 | erot = 2.17140584071585 | epot = -22.6462173351121 | etot = -17.9287694704027 -822000 ekin = 2.51719569260242 | erot = 2.14190227339863 | epot = -22.6036341275859 | etot = -17.9445361615849 -823000 ekin = 2.38975947310458 | erot = 2.45514339808654 | epot = -22.5714957893448 | etot = -17.7265929181537 -824000 ekin = 2.31794554366188 | erot = 2.04410509977368 | epot = -22.5460261880512 | etot = -18.1839755446156 -825000 ekin = 2.24137456885504 | erot = 2.02652245530611 | epot = -22.5316621259004 | etot = -18.2637651017393 -826000 ekin = 2.17386448676143 | erot = 1.87577926811353 | epot = -22.5563066825768 | etot = -18.5066629277018 -827000 ekin = 2.15440642655625 | erot = 2.1008390507396 | epot = -22.5878061584627 | etot = -18.3325606811669 -828000 ekin = 1.93354077156905 | erot = 1.9731822770431 | epot = -22.6117615018442 | etot = -18.7050384532321 -829000 ekin = 1.91274491416356 | erot = 2.31769032262726 | epot = -22.6065942718254 | etot = -18.3761590350346 -830000 ekin = 1.87910339968436 | erot = 2.45880670474181 | epot = -22.6125193475723 | etot = -18.2746092431461 -831000 ekin = 1.8972578167219 | erot = 2.49473420733519 | epot = -22.6167165770098 | etot = -18.2247245529527 -832000 ekin = 1.85092425352074 | erot = 2.48066273824452 | epot = -22.6085378559508 | etot = -18.2769508641856 -833000 ekin = 1.79059573863358 | erot = 2.56006070864993 | epot = -22.6126545978111 | etot = -18.2619981505276 -834000 ekin = 1.79399510293666 | erot = 2.44673113220985 | epot = -22.6154861129955 | etot = -18.374759877849 -835000 ekin = 1.80394510948937 | erot = 2.35964658964095 | epot = -22.6388182435247 | etot = -18.4752265443944 -836000 ekin = 1.69826382101385 | erot = 2.57406388654467 | epot = -22.6545723055291 | etot = -18.3822445979706 -837000 ekin = 1.57085807181329 | erot = 2.43187270748743 | epot = -22.6792499151532 | etot = -18.6765191358525 -838000 ekin = 1.48932995393538 | erot = 2.24165123204813 | epot = -22.6860468687766 | etot = -18.955065682793 -839000 ekin = 1.38743724869546 | erot = 1.79947957819574 | epot = -22.6563653509736 | etot = -19.4694485240824 -840000 ekin = 1.45337763400283 | erot = 1.96043695396497 | epot = -22.6075458233692 | etot = -19.1937312354014 -841000 ekin = 1.52590522598348 | erot = 2.22694909527648 | epot = -22.5519353417586 | etot = -18.7990810204987 -842000 ekin = 1.46532363485155 | erot = 2.10614026643253 | epot = -22.4887366967057 | etot = -18.9172727954216 -843000 ekin = 1.45281094628262 | erot = 2.17368676107335 | epot = -22.4106869099592 | etot = -18.7841892026032 -844000 ekin = 1.49761542714544 | erot = 2.37443717915479 | epot = -22.3449586551379 | etot = -18.4729060488377 -845000 ekin = 1.55104391739276 | erot = 2.37673299844034 | epot = -22.2778376071646 | etot = -18.3500606913315 -846000 ekin = 1.58963047079771 | erot = 2.33696583404067 | epot = -22.1844847216024 | etot = -18.257888416764 -847000 ekin = 1.54789432070443 | erot = 2.2193526636214 | epot = -22.0782777408753 | etot = -18.3110307565495 -848000 ekin = 1.64518981802307 | erot = 2.2554443671811 | epot = -21.9989181480495 | etot = -18.0982839628453 -849000 ekin = 1.65560014958063 | erot = 2.25710120668815 | epot = -21.9671927272682 | etot = -18.0544913709994 -850000 ekin = 1.64990114979127 | erot = 2.10882779392655 | epot = -21.9923852605675 | etot = -18.2336563168497 -851000 ekin = 1.76413935252605 | erot = 2.19132684842445 | epot = -22.0608745954441 | etot = -18.1054083944936 -852000 ekin = 1.77078332134281 | erot = 2.28186973474134 | epot = -22.1743987365006 | etot = -18.1217456804165 -853000 ekin = 1.8869100613698 | erot = 2.41685663704521 | epot = -22.315529258634 | etot = -18.011762560219 -854000 ekin = 1.9192805380625 | erot = 2.87742240655933 | epot = -22.4875387473848 | etot = -17.690835802763 -855000 ekin = 1.91817487389649 | erot = 2.76992189261558 | epot = -22.6436233810602 | etot = -17.9555266145481 -856000 ekin = 1.88635564274586 | erot = 2.93908057670003 | epot = -22.7647148292097 | etot = -17.9392786097638 -857000 ekin = 1.87890917293874 | erot = 2.80324259714543 | epot = -22.8439440601362 | etot = -18.161792290052 -858000 ekin = 1.76204051430329 | erot = 3.04908239798861 | epot = -22.8707912309192 | etot = -18.0596683186273 -859000 ekin = 1.79890243291169 | erot = 3.0063239833868 | epot = -22.8581636219632 | etot = -18.0529372056647 -860000 ekin = 1.84913198872829 | erot = 2.53687454533322 | epot = -22.8254155766946 | etot = -18.4394090426331 -861000 ekin = 1.91842166492715 | erot = 2.44106443467608 | epot = -22.7812919779287 | etot = -18.4218058783254 -862000 ekin = 2.03399415900866 | erot = 2.51630721219484 | epot = -22.7187848283725 | etot = -18.168483457169 -863000 ekin = 2.06594803165525 | erot = 2.19676104809343 | epot = -22.6494648939944 | etot = -18.3867558142457 -864000 ekin = 2.14467142649392 | erot = 2.30238631972367 | epot = -22.5816995592187 | etot = -18.1346418130012 -865000 ekin = 2.16190583025863 | erot = 2.29241108749928 | epot = -22.5280905818478 | etot = -18.0737736640899 -866000 ekin = 2.08928464919363 | erot = 2.34809191732022 | epot = -22.4600229326601 | etot = -18.0226463661463 -867000 ekin = 2.13586636899989 | erot = 2.4266752182288 | epot = -22.3898488501323 | etot = -17.8273072629036 -868000 ekin = 2.19543171663428 | erot = 2.34267445579126 | epot = -22.3416768736343 | etot = -17.8035707012087 -869000 ekin = 2.29038273021928 | erot = 1.9793531467175 | epot = -22.3115310066376 | etot = -18.0417951297008 -870000 ekin = 2.32898457121495 | erot = 2.18228869748504 | epot = -22.3276861507278 | etot = -17.8164128820278 -871000 ekin = 2.23179297801985 | erot = 2.24593328260165 | epot = -22.3623188812128 | etot = -17.8845926205913 -872000 ekin = 2.29217187589436 | erot = 1.92704010734646 | epot = -22.3920054616879 | etot = -18.172793478447 -873000 ekin = 2.32174880232948 | erot = 2.05958528502851 | epot = -22.426393234345 | etot = -18.045059146987 -874000 ekin = 2.31327351953412 | erot = 2.03208404812012 | epot = -22.4554437891481 | etot = -18.1100862214939 -875000 ekin = 2.36060633411453 | erot = 1.96315060902063 | epot = -22.4715825698369 | etot = -18.1478256267017 -876000 ekin = 2.37581414827236 | erot = 1.68685668202761 | epot = -22.5004013214878 | etot = -18.4377304911878 -877000 ekin = 2.2774275572836 | erot = 1.83322419137989 | epot = -22.5321167358422 | etot = -18.4214649871787 -878000 ekin = 2.26319377123925 | erot = 1.87116890647728 | epot = -22.5413279545501 | etot = -18.4069652768335 -879000 ekin = 2.23196066439052 | erot = 2.13914596070926 | epot = -22.5501734040973 | etot = -18.1790667789975 -880000 ekin = 2.13938297973397 | erot = 2.29330131769693 | epot = -22.5711782332529 | etot = -18.138493935822 -881000 ekin = 2.13186803837593 | erot = 2.14219424217102 | epot = -22.5804302674661 | etot = -18.3063679869192 -882000 ekin = 2.07769353958435 | erot = 2.09780809423991 | epot = -22.5758307354851 | etot = -18.4003291016608 -883000 ekin = 2.14813365127748 | erot = 2.30712986664785 | epot = -22.5610981496801 | etot = -18.1058346317548 -884000 ekin = 2.07540055241901 | erot = 2.6097121651115 | epot = -22.5339770599275 | etot = -17.8488643423969 -885000 ekin = 2.02469768265832 | erot = 2.37910004807544 | epot = -22.5100762497879 | etot = -18.1062785190541 -886000 ekin = 2.04877327926393 | erot = 2.49200684196671 | epot = -22.4892651846715 | etot = -17.9484850634409 -887000 ekin = 2.04537209931188 | erot = 2.62826263805271 | epot = -22.4798822756864 | etot = -17.8062475383219 -888000 ekin = 1.99171888431566 | erot = 2.59410846730975 | epot = -22.5006414627735 | etot = -17.9148141111481 -889000 ekin = 1.98870471402318 | erot = 2.78841340112904 | epot = -22.546872056789 | etot = -17.7697539416368 -890000 ekin = 1.96284801049735 | erot = 2.75880808828204 | epot = -22.6085064197192 | etot = -17.8868503209398 -891000 ekin = 1.98112231165085 | erot = 3.13734593344338 | epot = -22.6928710534586 | etot = -17.5744028083644 -892000 ekin = 1.98665494216688 | erot = 3.33630831317305 | epot = -22.7519184177193 | etot = -17.4289551623794 -893000 ekin = 2.01620612275753 | erot = 3.24720583677029 | epot = -22.8064098471907 | etot = -17.5429978876629 -894000 ekin = 2.02749033009506 | erot = 3.22400069534638 | epot = -22.852106892038 | etot = -17.6006158665965 -895000 ekin = 2.00160082448679 | erot = 3.17371669918424 | epot = -22.861417685562 | etot = -17.6861001618909 -896000 ekin = 1.81339236987826 | erot = 2.84276750236102 | epot = -22.8462163214755 | etot = -18.1900564492362 -897000 ekin = 1.78689182954807 | erot = 2.92738822261737 | epot = -22.8071071587288 | etot = -18.0928271065633 -898000 ekin = 1.79533619439939 | erot = 3.24658999514194 | epot = -22.7264192132142 | etot = -17.6844930236728 -899000 ekin = 1.86159788109517 | erot = 3.45052252235128 | epot = -22.6568068772929 | etot = -17.3446864738464 -900000 ekin = 1.87156534773537 | erot = 3.32747935578065 | epot = -22.6039784131469 | etot = -17.4049337096309 -901000 ekin = 1.9203223096468 | erot = 2.99424285088196 | epot = -22.5603724778789 | etot = -17.6458073173501 -902000 ekin = 1.90371430437791 | erot = 3.42499917648123 | epot = -22.5288190745227 | etot = -17.2001055936635 -903000 ekin = 1.90475417412636 | erot = 2.92419346565695 | epot = -22.4819033922515 | etot = -17.6529557524682 -904000 ekin = 1.90422508856298 | erot = 2.83212155923839 | epot = -22.4265338107446 | etot = -17.6901871629432 -905000 ekin = 2.00220741570039 | erot = 2.40991127904432 | epot = -22.3822853443984 | etot = -17.9701666496537 -906000 ekin = 2.01583988806336 | erot = 2.50889047935596 | epot = -22.3419713063767 | etot = -17.8172409389574 -907000 ekin = 2.13017652685894 | erot = 2.70022028195477 | epot = -22.294800159206 | etot = -17.4644033503923 -908000 ekin = 2.21155735897725 | erot = 2.35139718849955 | epot = -22.2413626180752 | etot = -17.6784080705984 -909000 ekin = 2.1338678778415 | erot = 2.19569541163544 | epot = -22.1827827026493 | etot = -17.8532194131724 -910000 ekin = 2.16567596172158 | erot = 2.22520003505072 | epot = -22.1149129856198 | etot = -17.7240369888475 -911000 ekin = 2.15809222107967 | erot = 2.29037173955218 | epot = -22.0462122442139 | etot = -17.597748283582 -912000 ekin = 2.22087547394991 | erot = 2.4365535062685 | epot = -21.9749682300963 | etot = -17.3175392498778 -913000 ekin = 2.19758537996087 | erot = 2.46754067556572 | epot = -21.8990451147438 | etot = -17.2339190592172 -914000 ekin = 2.14504994740392 | erot = 2.32786068060047 | epot = -21.8498156381482 | etot = -17.3769050101439 -915000 ekin = 2.15677546734588 | erot = 2.12497444036455 | epot = -21.8141432513065 | etot = -17.532393343596 -916000 ekin = 2.21600145725684 | erot = 2.25340153292624 | epot = -21.7876876242363 | etot = -17.3182846340532 -917000 ekin = 2.23364693785463 | erot = 2.35177352781202 | epot = -21.7779589013939 | etot = -17.1925384357273 -918000 ekin = 2.08464913851982 | erot = 2.61658836146586 | epot = -21.7825075848227 | etot = -17.081270084837 -919000 ekin = 2.05155719758458 | erot = 2.37138616162172 | epot = -21.8289412030739 | etot = -17.4059978438676 -920000 ekin = 1.99021755546976 | erot = 2.17794976390715 | epot = -21.8761397201459 | etot = -17.707972400769 -921000 ekin = 2.01039430381078 | erot = 2.29773189624639 | epot = -21.910848328397 | etot = -17.6027221283399 -922000 ekin = 1.92539579138483 | erot = 2.21469038539289 | epot = -21.926552818398 | etot = -17.7864666416203 -923000 ekin = 1.89135276318228 | erot = 2.48033290205709 | epot = -21.9147153156547 | etot = -17.5430296504154 -924000 ekin = 1.83373481371755 | erot = 2.30418865947073 | epot = -21.8715535507901 | etot = -17.7336300776018 -925000 ekin = 1.8038478551145 | erot = 2.4978787938512 | epot = -21.8417123497566 | etot = -17.5399857007909 -926000 ekin = 1.90546414331471 | erot = 2.28964220950093 | epot = -21.8161106439932 | etot = -17.6210042911776 -927000 ekin = 1.75800031856201 | erot = 2.26185811978912 | epot = -21.8155973506592 | etot = -17.795738912308 -928000 ekin = 1.73012385728572 | erot = 2.25745755725607 | epot = -21.8415061020344 | etot = -17.8539246874926 -929000 ekin = 1.7018110667566 | erot = 2.2450849522952 | epot = -21.9018319158868 | etot = -17.954935896835 -930000 ekin = 1.78315203550102 | erot = 2.33522003414088 | epot = -22.0077604163355 | etot = -17.8893883466936 -931000 ekin = 1.77363895925613 | erot = 2.46038215962602 | epot = -22.1457204230456 | etot = -17.9116993041634 -932000 ekin = 1.76667271586578 | erot = 2.59245568108961 | epot = -22.3144614382824 | etot = -17.955333041327 -933000 ekin = 1.78209785939051 | erot = 2.56752596800037 | epot = -22.4867886743826 | etot = -18.1371648469917 -934000 ekin = 1.8717364767945 | erot = 2.44750687382831 | epot = -22.6262337406971 | etot = -18.3069903900743 -935000 ekin = 1.89665977697882 | erot = 2.59891583987105 | epot = -22.7433040011 | etot = -18.2477283842501 -936000 ekin = 1.8992025911959 | erot = 2.87375257167802 | epot = -22.8003443005922 | etot = -18.0273891377183 -937000 ekin = 1.86426948560471 | erot = 2.64779084733975 | epot = -22.7873604341047 | etot = -18.2753001011602 -938000 ekin = 1.86665683366531 | erot = 2.42302063492635 | epot = -22.7023246368744 | etot = -18.4126471682827 -939000 ekin = 1.76698390194225 | erot = 2.40739406174085 | epot = -22.5642561328095 | etot = -18.3898781691264 -940000 ekin = 1.75137690733442 | erot = 2.24076427939137 | epot = -22.3713737329339 | etot = -18.3792325462081 -941000 ekin = 1.58963621298635 | erot = 2.27191088485085 | epot = -22.1644304701041 | etot = -18.3028833722669 -942000 ekin = 1.4623260249004 | erot = 2.08408025750063 | epot = -21.9623923454052 | etot = -18.4159860630042 -943000 ekin = 1.49840034172858 | erot = 2.09453482021837 | epot = -21.8214517267649 | etot = -18.2285165648179 -944000 ekin = 1.50566445428587 | erot = 2.08049635757391 | epot = -21.7243523603986 | etot = -18.1381915485388 -945000 ekin = 1.52481544863404 | erot = 2.24222261671401 | epot = -21.6950663303344 | etot = -17.9280282649863 -946000 ekin = 1.67052698469246 | erot = 2.20043430064328 | epot = -21.7083474408047 | etot = -17.837386155469 -947000 ekin = 1.75831919417177 | erot = 2.42832255803308 | epot = -21.7266669161356 | etot = -17.5400251639308 -948000 ekin = 1.7705217860228 | erot = 2.24375036337257 | epot = -21.7571925539254 | etot = -17.74292040453 -949000 ekin = 1.90525688107052 | erot = 2.15107670024962 | epot = -21.7910913830608 | etot = -17.7347578017406 -950000 ekin = 1.99637307838834 | erot = 2.29947036820516 | epot = -21.8702527820791 | etot = -17.5744093354856 -951000 ekin = 2.10483728892526 | erot = 2.3094085040773 | epot = -21.9629695449464 | etot = -17.5487237519438 -952000 ekin = 2.18030789934554 | erot = 2.68842229181076 | epot = -22.0513964726254 | etot = -17.1826662814691 -953000 ekin = 2.29894777100326 | erot = 2.6960381129226 | epot = -22.1773476270724 | etot = -17.1823617431465 -954000 ekin = 2.50427642784653 | erot = 2.51587062326938 | epot = -22.2938756186984 | etot = -17.2737285675825 -955000 ekin = 2.68601007094799 | erot = 2.85595708623611 | epot = -22.4136942236112 | etot = -16.8717270664271 -956000 ekin = 2.86208234199617 | erot = 2.86492575592096 | epot = -22.5276582827249 | etot = -16.8006501848078 -957000 ekin = 2.94712002857799 | erot = 3.23864127130578 | epot = -22.6062380946206 | etot = -16.4204767947369 -958000 ekin = 3.09033820658024 | erot = 3.08801001679483 | epot = -22.6118588804731 | etot = -16.433510657098 -959000 ekin = 3.12093785566042 | erot = 3.07623469356985 | epot = -22.5436503994878 | etot = -16.3464778502576 -960000 ekin = 2.90690163741526 | erot = 3.01090766604296 | epot = -22.3906223678561 | etot = -16.4728130643979 -961000 ekin = 2.88926986935791 | erot = 2.81186239490846 | epot = -22.1509889576315 | etot = -16.4498566933652 -962000 ekin = 2.71651285756912 | erot = 2.6935364005441 | epot = -21.8539054312209 | etot = -16.4438561731076 -963000 ekin = 2.60409923966682 | erot = 2.39582384415104 | epot = -21.541690670359 | etot = -16.5417675865411 -964000 ekin = 2.40781072012975 | erot = 2.16537437005373 | epot = -21.2330620721351 | etot = -16.6598769819517 -965000 ekin = 2.33775275825805 | erot = 2.03652274723791 | epot = -20.9588727103872 | etot = -16.5845972048912 -966000 ekin = 2.17944465260482 | erot = 2.02332848530763 | epot = -20.7642311299473 | etot = -16.5614579920348 -967000 ekin = 2.07498857026546 | erot = 2.11733282843236 | epot = -20.6152408895122 | etot = -16.4229194908144 -968000 ekin = 1.97751523071242 | erot = 2.25496129774339 | epot = -20.5096192481152 | etot = -16.2771427196593 -969000 ekin = 1.9943112249466 | erot = 2.15454095745161 | epot = -20.4866822650025 | etot = -16.3378300826043 -970000 ekin = 2.00624797975507 | erot = 2.31644539427633 | epot = -20.4984368720272 | etot = -16.1757434979958 -971000 ekin = 2.03726182368046 | erot = 2.5740691190952 | epot = -20.5474355193067 | etot = -15.936104576531 -972000 ekin = 2.11053299316089 | erot = 2.66924970104341 | epot = -20.5957948560722 | etot = -15.8160121618679 -973000 ekin = 2.13909953768438 | erot = 2.79309645313365 | epot = -20.6193111119716 | etot = -15.6871151211536 -974000 ekin = 2.0364255989653 | erot = 2.93377318653168 | epot = -20.614312681757 | etot = -15.6441138962601 -975000 ekin = 1.91630022907475 | erot = 2.56349308712585 | epot = -20.5694430140214 | etot = -16.0896496978208 -976000 ekin = 1.83216235810447 | erot = 2.64204586914642 | epot = -20.5231354926871 | etot = -16.0489272654362 -977000 ekin = 1.76505303121177 | erot = 2.68514846627367 | epot = -20.4500578076262 | etot = -15.9998563101408 -978000 ekin = 1.73639184783115 | erot = 2.27119801193601 | epot = -20.3949825706908 | etot = -16.3873927109236 -979000 ekin = 1.81309943455151 | erot = 2.038221796097 | epot = -20.3578721503546 | etot = -16.5065509197061 -980000 ekin = 1.79425326253118 | erot = 1.72046042714387 | epot = -20.3201056722024 | etot = -16.8053919825273 -981000 ekin = 1.84538588980103 | erot = 1.59977232807697 | epot = -20.3368599575045 | etot = -16.8917017396265 -982000 ekin = 1.93610246096158 | erot = 1.75747204616996 | epot = -20.4060032926321 | etot = -16.7124287855005 -983000 ekin = 1.99928359157526 | erot = 1.98902145591244 | epot = -20.4909781895406 | etot = -16.5026731420529 -984000 ekin = 2.19592051978294 | erot = 2.09613897173606 | epot = -20.6254618277917 | etot = -16.3334023362727 -985000 ekin = 2.31254022438582 | erot = 2.24661234767447 | epot = -20.7844444229592 | etot = -16.2252918508989 -986000 ekin = 2.45455647294213 | erot = 2.08651767106828 | epot = -20.9596902957344 | etot = -16.418616151724 -987000 ekin = 2.56068322151335 | erot = 2.27175324341651 | epot = -21.1348257089449 | etot = -16.3023892440151 -988000 ekin = 2.67201091365369 | erot = 2.31132475519915 | epot = -21.3185263075051 | etot = -16.3351906386523 -989000 ekin = 2.79950226646056 | erot = 2.4956624706702 | epot = -21.4876529502225 | etot = -16.1924882130918 -990000 ekin = 2.90927705603678 | erot = 2.70153575217296 | epot = -21.6276754302441 | etot = -16.0168626220344 -991000 ekin = 3.07684775125908 | erot = 3.08981572487662 | epot = -21.7184165043282 | etot = -15.5517530281925 -992000 ekin = 3.12051956981941 | erot = 3.14725854673635 | epot = -21.7580543270384 | etot = -15.4902762104827 -993000 ekin = 3.12062810763639 | erot = 3.10806695223028 | epot = -21.7488136709537 | etot = -15.520118611087 -994000 ekin = 3.10341951101668 | erot = 3.39574822230777 | epot = -21.7355411993575 | etot = -15.2363734660331 -995000 ekin = 3.07116945452615 | erot = 3.6179815597936 | epot = -21.7172569404679 | etot = -15.0281059261481 -996000 ekin = 3.08751007567553 | erot = 3.22587194373128 | epot = -21.7092684412537 | etot = -15.3958864218469 -997000 ekin = 3.02133326540323 | erot = 3.22966909291854 | epot = -21.7044711321526 | etot = -15.4534687738308 -998000 ekin = 3.04814833733245 | erot = 3.33574456092131 | epot = -21.671429150029 | etot = -15.2875362517752 -999000 ekin = 3.13698021613418 | erot = 3.24185323699413 | epot = -21.6125731456073 | etot = -15.233739692479 -1000000 ekin = 3.12438752705953 | erot = 2.79887049874939 | epot = -21.5300188398266 | etot = -15.6067608140177 - 1000000 0.13886167 -1.3621774 0.016551227 -1.150352 9.5441241e-05 64000 -Loop time of 32.858 on 1 procs for 1000000 steps with 16 atoms - -Performance: 26294.981 tau/day, 30434.005 timesteps/s -99.2% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 26.906 | 26.906 | 26.906 | 0.0 | 81.89 -Bond | 0.93252 | 0.93252 | 0.93252 | 0.0 | 2.84 -Neigh | 0.029033 | 0.029033 | 0.029033 | 0.0 | 0.09 -Comm | 0.21863 | 0.21863 | 0.21863 | 0.0 | 0.67 -Output | 0.16316 | 0.16316 | 0.16316 | 0.0 | 0.50 -Modify | 4.2825 | 4.2825 | 4.2825 | 0.0 | 13.03 -Other | | 0.3263 | | | 0.99 - -Nlocal: 16.0000 ave 16 max 16 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 0.00000 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 105.000 ave 105 max 105 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 105 -Ave neighs/atom = 6.5625000 -Ave special neighs/atom = 3.7500000 -Neighbor list builds = 1000 -Dangerous builds = 0 - -write_data last_config.${number}.* nocoeff -write_data last_config.2.* nocoeff -System init for write_data ... -Total wall time: 0:00:32 diff --git a/examples/PACKAGES/cgdna/examples/oxDNA/duplex2/log.27May21.duplex2.g++.4 b/examples/PACKAGES/cgdna/examples/oxDNA/duplex2/log.27May21.duplex2.g++.4 deleted file mode 100644 index 8744f7b4cd..0000000000 --- a/examples/PACKAGES/cgdna/examples/oxDNA/duplex2/log.27May21.duplex2.g++.4 +++ /dev/null @@ -1,1172 +0,0 @@ -LAMMPS (27 May 2021) -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 oxdna -WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (../atom_vec_hybrid.cpp:157) -atom_modify sort 0 1.0 - -# Pair interactions require lists of neighbours to be calculated -neighbor 2.0 bin -neigh_modify every 1 delay 0 check yes - -read_data data.duplex2 -Reading data file ... - orthogonal box = (-20.000000 -20.000000 -20.000000) to (20.000000 20.000000 20.000000) - 1 by 2 by 2 MPI processor grid - reading atoms ... - 16 atoms - reading velocities ... - 16 velocities - scanning bonds ... - 2 = max bonds/atom - 16 ellipsoids - reading bonds ... - 13 bonds -Finding 1-2 1-3 1-4 neighbors ... - special bond factors lj: 0 0 0 - special bond factors coul: 0 0 0 - 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 = 0.001 seconds - read_data CPU = 0.005 seconds - -set atom * mass 3.1575 -Setting atom values ... - 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 -special_bonds lj 0 1 1 -Finding 1-2 1-3 1-4 neighbors ... - special bond factors lj: 0 1 1 - special bond factors coul: 0 0 0 - 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 = 0.000 seconds - -# 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 0.75 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 0.75 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/asphere -fix 2 all langevin ${T} ${T} 2.5 457145 angmom 10 -fix 2 all langevin 0.1 ${T} 2.5 457145 angmom 10 -fix 2 all langevin 0.1 0.1 2.5 457145 angmom 10 - -timestep 1e-5 - -#comm_style tiled -fix 3 all balance 1000 1.03 shift xyz 10 1.03 -comm_modify cutoff 3.8 - -compute quat all property/atom quatw quati quatj quatk - -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}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz -dump out all custom 1000 out.${number}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz -dump out all custom 1000 out.2.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz -dump_modify out sort id -dump_modify out format line "%d %d %d %22.15le %22.15le %22.15le %d %d %d %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le" - -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 = 2.9560004 - ghost atom cutoff = 3.8 - binsize = 1.4780002, bins = 28 28 28 - 4 neighbor lists, perpetual/occasional/extra = 4 0 0 - (1) pair oxdna/excv, perpetual - attributes: half, newton off - pair build: half/bin/newtoff - stencil: full/bin/3d - bin: standard - (2) pair oxdna/hbond, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (3) pair oxdna/xstk, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (4) pair oxdna/coaxstk, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none -0 ekin = 2.70475393009871 | erot = 2.80172072918779 | epot = -21.9967648054699 | etot = -16.4902901461834 -Per MPI rank memory allocation (min/avg/max) = 9.234 | 9.266 | 9.346 Mbytes -Step Temp E_pair E_mol TotEng Press Volume - 0 0.12021129 -1.3914531 0.016655298 -1.2057507 5.174549e-05 64000 -1000 ekin = 2.69992875879531 | erot = 3.03905971783101 | epot = -21.7993424099171 | etot = -16.0603539332907 -2000 ekin = 2.74236013741186 | erot = 2.48566425489664 | epot = -21.5864392778805 | etot = -16.358414885572 -3000 ekin = 2.71406239909253 | erot = 2.2379964617931 | epot = -21.4096440189505 | etot = -16.4575851580649 -4000 ekin = 2.62654210651837 | erot = 2.20187014105975 | epot = -21.2649637920051 | etot = -16.436551544427 -5000 ekin = 2.54619704507767 | erot = 2.19543579497861 | epot = -21.1625272503904 | etot = -16.4208944103341 -6000 ekin = 2.54036074498671 | erot = 2.24575383349946 | epot = -21.1026949544699 | etot = -16.3165803759837 -7000 ekin = 2.54636725719323 | erot = 2.17480262107778 | epot = -21.0944608538479 | etot = -16.3732909755769 -8000 ekin = 2.44266194745413 | erot = 1.89959276882142 | epot = -21.1290547630673 | etot = -16.7868000467917 -9000 ekin = 2.49849768578547 | erot = 1.91590827145359 | epot = -21.2010010008038 | etot = -16.7865950435648 -10000 ekin = 2.60405521154315 | erot = 2.31942457678919 | epot = -21.2714985323704 | etot = -16.3480187440381 -11000 ekin = 2.5172962682744 | erot = 2.60159361363173 | epot = -21.3305509557369 | etot = -16.2116610738307 -12000 ekin = 2.52572671978709 | erot = 2.38660744367414 | epot = -21.4045010372609 | etot = -16.4921668737997 -13000 ekin = 2.6003507735884 | erot = 2.37491144376807 | epot = -21.501501753381 | etot = -16.5262395360245 -14000 ekin = 2.66935763609377 | erot = 2.2290243859921 | epot = -21.5988036534075 | etot = -16.7004216313217 -15000 ekin = 2.71551281751846 | erot = 2.21389248221188 | epot = -21.6990132370777 | etot = -16.7696079373473 -16000 ekin = 2.84978299090937 | erot = 2.43940966993627 | epot = -21.7959192679746 | etot = -16.506726607129 -17000 ekin = 2.95072779743506 | erot = 2.38947543725573 | epot = -21.8722593940791 | etot = -16.5320561593883 -18000 ekin = 2.85884496438632 | erot = 2.37101194861282 | epot = -21.9018380946368 | etot = -16.6719811816377 -19000 ekin = 2.77343461594057 | erot = 2.33973079907437 | epot = -21.8809702826778 | etot = -16.7678048676628 -20000 ekin = 2.58401274142392 | erot = 2.55272418280185 | epot = -21.8165314333067 | etot = -16.6797945090809 -21000 ekin = 2.51192366343057 | erot = 2.51457779660485 | epot = -21.7320362651687 | etot = -16.7055348051333 -22000 ekin = 2.49083859662961 | erot = 2.52955288592737 | epot = -21.6292667596242 | etot = -16.6088752770672 -23000 ekin = 2.39128650481513 | erot = 2.2075391744556 | epot = -21.5149142799636 | etot = -16.9160886006929 -24000 ekin = 2.35988329046224 | erot = 1.90440982269664 | epot = -21.4005066979857 | etot = -17.1362135848268 -25000 ekin = 2.28215741570372 | erot = 1.96977905366573 | epot = -21.3141881001702 | etot = -17.0622516308008 -26000 ekin = 2.19749762241961 | erot = 2.27833647039548 | epot = -21.2634725733341 | etot = -16.787638480519 -27000 ekin = 2.0082587505888 | erot = 2.19976409135109 | epot = -21.2659284236731 | etot = -17.0579055817332 -28000 ekin = 1.84164368193045 | erot = 2.29604978886231 | epot = -21.2913487545158 | etot = -17.1536552837231 -29000 ekin = 1.85165645974806 | erot = 2.13163577617279 | epot = -21.3636874932622 | etot = -17.3803952573414 -30000 ekin = 1.81585331071777 | erot = 2.36969485723283 | epot = -21.467249508595 | etot = -17.2817013406444 -31000 ekin = 1.87586085382615 | erot = 2.30099083087637 | epot = -21.6118799895371 | etot = -17.4350283048345 -32000 ekin = 2.0126641738456 | erot = 2.39241064946061 | epot = -21.7843461993917 | etot = -17.3792713760855 -33000 ekin = 2.10031097060265 | erot = 2.65484725731943 | epot = -21.9744733587442 | etot = -17.2193151308221 -34000 ekin = 2.024661815622 | erot = 2.84373149584293 | epot = -22.1941262603322 | etot = -17.3257329488672 -35000 ekin = 1.97481459340815 | erot = 3.01731663707887 | epot = -22.4189097716657 | etot = -17.4267785411787 -36000 ekin = 2.01233253730946 | erot = 2.91764073203603 | epot = -22.6202547427807 | etot = -17.6902814734353 -37000 ekin = 2.0722585098004 | erot = 3.06834431569986 | epot = -22.8024087727697 | etot = -17.6618059472694 -38000 ekin = 2.05378795549781 | erot = 3.03638675352696 | epot = -22.9460226281608 | etot = -17.855847919136 -39000 ekin = 2.06863065757199 | erot = 3.09515376672991 | epot = -23.0335342083505 | etot = -17.8697497840486 -40000 ekin = 2.0001441529857 | erot = 3.04584432430145 | epot = -23.0612280460054 | etot = -18.0152395687182 -41000 ekin = 2.05172104966416 | erot = 2.77830340889752 | epot = -23.0196796418278 | etot = -18.1896551832662 -42000 ekin = 2.05229847533165 | erot = 2.8527334853463 | epot = -22.9340198298526 | etot = -18.0289878691746 -43000 ekin = 1.93755805481289 | erot = 3.04650513325785 | epot = -22.8209174452141 | etot = -17.8368542571433 -44000 ekin = 1.84663697745676 | erot = 2.93951969808346 | epot = -22.7031673178542 | etot = -17.917010642314 -45000 ekin = 1.72975781399546 | erot = 2.60801842461352 | epot = -22.6010710155898 | etot = -18.2632947769808 -46000 ekin = 1.59186632906643 | erot = 2.62841769679505 | epot = -22.5067814781869 | etot = -18.2864974523254 -47000 ekin = 1.5410922886755 | erot = 2.65380906308325 | epot = -22.41397412102 | etot = -18.2190727692612 -48000 ekin = 1.52801508900137 | erot = 2.56168528383553 | epot = -22.3146405234589 | etot = -18.224940150622 -49000 ekin = 1.4523614750721 | erot = 2.19683353122206 | epot = -22.2336496311394 | etot = -18.5844546248453 -50000 ekin = 1.37133529115918 | erot = 2.38139075376808 | epot = -22.1777849612816 | etot = -18.4250589163544 -51000 ekin = 1.37894610429121 | erot = 2.5564395559548 | epot = -22.1214711763547 | etot = -18.1860855161087 -52000 ekin = 1.37307011220265 | erot = 2.64858735385409 | epot = -22.0854715362776 | etot = -18.0638140702208 -53000 ekin = 1.45140505120431 | erot = 2.86325966198758 | epot = -22.0769774994392 | etot = -17.7623127862474 -54000 ekin = 1.49400380215143 | erot = 3.02929024277169 | epot = -22.0888809603766 | etot = -17.5655869154535 -55000 ekin = 1.5504040486075 | erot = 2.51182875106827 | epot = -22.110508190484 | etot = -18.0482753908083 -56000 ekin = 1.49109168917169 | erot = 2.54803153869041 | epot = -22.1366154026192 | etot = -18.0974921747571 -57000 ekin = 1.5005013791342 | erot = 2.41737584414207 | epot = -22.1821202184232 | etot = -18.2642429951469 -58000 ekin = 1.60635589846632 | erot = 2.23996961758236 | epot = -22.2360694135127 | etot = -18.3897438974641 -59000 ekin = 1.72952597734783 | erot = 2.32633058396655 | epot = -22.2901578024363 | etot = -18.2343012411219 -60000 ekin = 1.69244797185252 | erot = 2.4002780727951 | epot = -22.3434040927657 | etot = -18.2506780481181 -61000 ekin = 1.7262070303266 | erot = 2.11017860160475 | epot = -22.3831797154274 | etot = -18.5467940834961 -62000 ekin = 1.79594241743972 | erot = 2.2156083769556 | epot = -22.4218397438853 | etot = -18.4102889494899 -63000 ekin = 1.77262742266278 | erot = 2.30422369990038 | epot = -22.4467748467828 | etot = -18.3699237242196 -64000 ekin = 1.8552728361909 | erot = 2.31267811362978 | epot = -22.4674777591492 | etot = -18.2995268093286 -65000 ekin = 1.78989203446876 | erot = 1.94802383598257 | epot = -22.4675168623456 | etot = -18.7296009918943 -66000 ekin = 1.77252597290744 | erot = 1.82642026775557 | epot = -22.4502267764221 | etot = -18.8512805357591 -67000 ekin = 1.80939758337873 | erot = 1.93052561353104 | epot = -22.4407582644841 | etot = -18.7008350675743 -68000 ekin = 1.8990812176376 | erot = 2.02160808150966 | epot = -22.4404733275274 | etot = -18.5197840283801 -69000 ekin = 1.91605115497139 | erot = 1.99686686402569 | epot = -22.4556690038854 | etot = -18.5427509848883 -70000 ekin = 1.97266986208223 | erot = 1.99525089575643 | epot = -22.4717127742739 | etot = -18.5037920164352 -71000 ekin = 2.00234841846529 | erot = 2.03963009556284 | epot = -22.4872545087286 | etot = -18.4452759947004 -72000 ekin = 2.04989413571926 | erot = 2.25125712690087 | epot = -22.5010508598362 | etot = -18.1998995972161 -73000 ekin = 1.96796663525087 | erot = 2.56091060599057 | epot = -22.5094020746157 | etot = -17.9805248333743 -74000 ekin = 1.94071763184335 | erot = 2.25118509796053 | epot = -22.4905641504115 | etot = -18.2986614206077 -75000 ekin = 1.9046477605406 | erot = 2.1101828610624 | epot = -22.4609449840085 | etot = -18.4461143624055 -76000 ekin = 1.96940901357875 | erot = 2.01632288693257 | epot = -22.4274745611142 | etot = -18.4417426606029 -77000 ekin = 1.94486767834818 | erot = 1.90684819966053 | epot = -22.3863373806157 | etot = -18.534621502607 -78000 ekin = 1.96983919523053 | erot = 1.93099842937087 | epot = -22.3443846506838 | etot = -18.4435470260824 -79000 ekin = 1.95938649015133 | erot = 1.8681062699457 | epot = -22.2942796582417 | etot = -18.4667868981447 -80000 ekin = 2.0811750227726 | erot = 1.51004106283058 | epot = -22.2616445282531 | etot = -18.6704284426499 -81000 ekin = 2.12565876638706 | erot = 1.68774361309031 | epot = -22.2503002969457 | etot = -18.4368979174683 -82000 ekin = 2.1024876598191 | erot = 1.68162562422027 | epot = -22.2731769674722 | etot = -18.4890636834328 -83000 ekin = 2.1444849861566 | erot = 1.81975712217529 | epot = -22.3046718958779 | etot = -18.340429787546 -84000 ekin = 2.13258101148062 | erot = 2.02922410781373 | epot = -22.3428808393217 | etot = -18.1810757200273 -85000 ekin = 2.08512493333097 | erot = 2.32083438054857 | epot = -22.3826539010023 | etot = -17.9766945871228 -86000 ekin = 2.17050776391446 | erot = 1.96275338625836 | epot = -22.422434182694 | etot = -18.2891730325212 -87000 ekin = 2.23989852600904 | erot = 2.23705181642096 | epot = -22.4705294491957 | etot = -17.9935791067657 -88000 ekin = 2.27467140557798 | erot = 2.15326395377648 | epot = -22.5135609707118 | etot = -18.0856256113573 -89000 ekin = 2.2884388908289 | erot = 2.12736799131715 | epot = -22.5645528135013 | etot = -18.1487459313552 -90000 ekin = 2.3033272403237 | erot = 2.29619358357564 | epot = -22.621069415243 | etot = -18.0215485913436 -91000 ekin = 2.3138100848518 | erot = 2.07740016205563 | epot = -22.6563472804759 | etot = -18.2651370335684 -92000 ekin = 2.37378013130099 | erot = 2.23716627480822 | epot = -22.6690655261851 | etot = -18.0581191200759 -93000 ekin = 2.26456629794217 | erot = 2.65755706511364 | epot = -22.6595495475479 | etot = -17.7374261844921 -94000 ekin = 2.27111991294101 | erot = 2.70843483649348 | epot = -22.6144390606054 | etot = -17.6348843111709 -95000 ekin = 2.16051509784257 | erot = 2.76861411098527 | epot = -22.5458959635298 | etot = -17.616766754702 -96000 ekin = 2.1362268433284 | erot = 3.00618377960114 | epot = -22.4457322783083 | etot = -17.3033216553787 -97000 ekin = 2.07419989457636 | erot = 2.65264916199277 | epot = -22.3153975468029 | etot = -17.5885484902338 -98000 ekin = 2.11485220649783 | erot = 2.62887211771617 | epot = -22.2055031918166 | etot = -17.4617788676026 -99000 ekin = 2.14284693208913 | erot = 2.66222856414638 | epot = -22.1106632337977 | etot = -17.3055877375622 -100000 ekin = 2.17308341836636 | erot = 2.09482283074188 | epot = -22.0437085040349 | etot = -17.7758022549266 -101000 ekin = 2.14866231805612 | erot = 2.3881976475087 | epot = -22.0122713210887 | etot = -17.4754113555239 -102000 ekin = 2.1649362923898 | erot = 2.64896606924408 | epot = -22.0210513992314 | etot = -17.2071490375976 -103000 ekin = 2.15114511690188 | erot = 2.56525012972741 | epot = -22.0652696455725 | etot = -17.3488743989432 -104000 ekin = 2.15671515638217 | erot = 2.62706983245371 | epot = -22.142181166657 | etot = -17.3583961778211 -105000 ekin = 2.12719541152379 | erot = 2.65706885533819 | epot = -22.2143972740325 | etot = -17.4301330071705 -106000 ekin = 2.13774707721056 | erot = 2.76654607800848 | epot = -22.2775634673613 | etot = -17.3732703121422 -107000 ekin = 2.20102004108532 | erot = 2.66823836970966 | epot = -22.3043515122749 | etot = -17.4350931014799 -108000 ekin = 2.17638500145526 | erot = 2.80828381708582 | epot = -22.3097186034589 | etot = -17.3250497849178 -109000 ekin = 2.19829684637003 | erot = 2.90666104596412 | epot = -22.282790113145 | etot = -17.1778322208108 -110000 ekin = 2.17152588755631 | erot = 2.81646086297862 | epot = -22.2246380567944 | etot = -17.2366513062595 -111000 ekin = 2.15373436462637 | erot = 2.45540077609876 | epot = -22.1236900284647 | etot = -17.5145548877395 -112000 ekin = 2.13686027678985 | erot = 2.53611388444162 | epot = -21.9714471685636 | etot = -17.2984730073321 -113000 ekin = 2.14753928432329 | erot = 2.38847611973764 | epot = -21.7866419003017 | etot = -17.2506264962408 -114000 ekin = 2.12631244931889 | erot = 2.25317215555341 | epot = -21.597846256073 | etot = -17.2183616512007 -115000 ekin = 2.10651342910361 | erot = 2.32111327425019 | epot = -21.410641403265 | etot = -16.9830146999112 -116000 ekin = 2.05857214689192 | erot = 2.34273379327714 | epot = -21.2543641951759 | etot = -16.8530582550068 -117000 ekin = 2.06082171760153 | erot = 2.29311267774743 | epot = -21.1252553707804 | etot = -16.7713209754314 -118000 ekin = 2.07134223704072 | erot = 2.26440570108468 | epot = -21.0201100762215 | etot = -16.6843621380961 -119000 ekin = 2.06457225589944 | erot = 1.93952258456726 | epot = -20.9769994108551 | etot = -16.9729045703884 -120000 ekin = 2.11859853404644 | erot = 1.85164657615887 | epot = -20.9836901114861 | etot = -17.0134450012808 -121000 ekin = 2.16647853751432 | erot = 2.33645973353314 | epot = -21.0297394121119 | etot = -16.5268011410645 -122000 ekin = 2.26904266267134 | erot = 2.41049986821532 | epot = -21.1056070652399 | etot = -16.4260645343533 -123000 ekin = 2.21420535468727 | erot = 2.31638894325139 | epot = -21.1806353306487 | etot = -16.65004103271 -124000 ekin = 2.25664202990655 | erot = 2.58640626588698 | epot = -21.2735600007685 | etot = -16.430511704975 -125000 ekin = 2.28621615469871 | erot = 2.48741243437901 | epot = -21.3367034039803 | etot = -16.5630748149025 -126000 ekin = 2.35529670025454 | erot = 2.6837186250083 | epot = -21.3743088823659 | etot = -16.3352935571031 -127000 ekin = 2.31727265883063 | erot = 2.65927495810814 | epot = -21.3864411166439 | etot = -16.4098934997051 -128000 ekin = 2.43349491835552 | erot = 2.48790131465765 | epot = -21.3667639128876 | etot = -16.4453676798745 -129000 ekin = 2.39675815548546 | erot = 2.10710860946288 | epot = -21.3539228728259 | etot = -16.8500561078776 -130000 ekin = 2.41755439047179 | erot = 1.81077952884569 | epot = -21.3548853564729 | etot = -17.1265514371554 -131000 ekin = 2.40648552369042 | erot = 1.77591735253046 | epot = -21.357420397669 | etot = -17.1750175214481 -132000 ekin = 2.40897764408259 | erot = 1.73059846772819 | epot = -21.3537520189403 | etot = -17.2141759071295 -133000 ekin = 2.37448540151599 | erot = 1.85880466212908 | epot = -21.3533218886589 | etot = -17.1200318250139 -134000 ekin = 2.3579677683218 | erot = 2.06779644045359 | epot = -21.3551168402505 | etot = -16.9293526314751 -135000 ekin = 2.32265431042311 | erot = 2.18050776639558 | epot = -21.3445924581616 | etot = -16.8414303813429 -136000 ekin = 2.26143919660737 | erot = 2.06564627363215 | epot = -21.3331599119329 | etot = -17.0060744416934 -137000 ekin = 2.23396906090401 | erot = 2.26473864092839 | epot = -21.3170510126768 | etot = -16.8183433108444 -138000 ekin = 2.25323790872614 | erot = 2.21298196842978 | epot = -21.3256388087683 | etot = -16.8594189316124 -139000 ekin = 2.35354475362117 | erot = 2.11114514997112 | epot = -21.4066516687638 | etot = -16.9419617651715 -140000 ekin = 2.31521381923616 | erot = 2.26671366611819 | epot = -21.499592330951 | etot = -16.9176648455967 -141000 ekin = 2.3344689024326 | erot = 2.24585605770329 | epot = -21.5117862025252 | etot = -16.9314612423893 -142000 ekin = 2.33661695709296 | erot = 1.9937796333313 | epot = -21.5249788887692 | etot = -17.194582298345 -143000 ekin = 2.35917698394981 | erot = 1.78177229585739 | epot = -21.5633348907868 | etot = -17.4223856109796 -144000 ekin = 2.41193656560918 | erot = 1.85068539007334 | epot = -21.619056918118 | etot = -17.3564349624355 -145000 ekin = 2.50328391189512 | erot = 1.97991868781718 | epot = -21.662761532947 | etot = -17.1795589332347 -146000 ekin = 2.5250108653161 | erot = 1.94890179310183 | epot = -21.7158596570763 | etot = -17.2419469986583 -147000 ekin = 2.55047937715164 | erot = 1.85137728928148 | epot = -21.7917365034045 | etot = -17.3898798369714 -148000 ekin = 2.52990172449131 | erot = 2.00218673263755 | epot = -21.8973033212464 | etot = -17.3652148641175 -149000 ekin = 2.47322709286655 | erot = 2.00142069560524 | epot = -22.0256184185784 | etot = -17.5509706301066 -150000 ekin = 2.55997956203431 | erot = 2.04181533809328 | epot = -22.1371239984733 | etot = -17.5353290983457 -151000 ekin = 2.44470695881366 | erot = 2.34031071867532 | epot = -22.2527174105275 | etot = -17.4676997330385 -152000 ekin = 2.44475737305755 | erot = 2.26076754628983 | epot = -22.3351232248324 | etot = -17.6295983054851 -153000 ekin = 2.46166206744186 | erot = 2.1789456139199 | epot = -22.3636879590955 | etot = -17.7230802777338 -154000 ekin = 2.49242904735514 | erot = 2.18959276990457 | epot = -22.3683882355897 | etot = -17.68636641833 -155000 ekin = 2.44328722883251 | erot = 2.13628761933908 | epot = -22.3356925905993 | etot = -17.7561177424278 -156000 ekin = 2.45031007040228 | erot = 2.26271751825021 | epot = -22.2682169791441 | etot = -17.5551893904916 -157000 ekin = 2.46907480878159 | erot = 1.93271915185538 | epot = -22.2160752580763 | etot = -17.8142812974393 -158000 ekin = 2.47549100134271 | erot = 1.8913430375128 | epot = -22.1750861634873 | etot = -17.8082521246318 -159000 ekin = 2.44378132199958 | erot = 1.82517595680759 | epot = -22.1335445885752 | etot = -17.8645873097681 -160000 ekin = 2.35644874685036 | erot = 1.85678861125786 | epot = -22.1078628335995 | etot = -17.8946254754913 -161000 ekin = 2.4417535709772 | erot = 2.14888928050335 | epot = -22.103198749515 | etot = -17.5125558980345 -162000 ekin = 2.46554036240857 | erot = 2.05333880369388 | epot = -22.1046164027322 | etot = -17.5857372366298 -163000 ekin = 2.36847802529576 | erot = 2.16987713772667 | epot = -22.1331210722205 | etot = -17.5947659091981 -164000 ekin = 2.31295455944026 | erot = 2.18879772052573 | epot = -22.1887776544463 | etot = -17.6870253744803 -165000 ekin = 2.37278415235397 | erot = 2.59415671104248 | epot = -22.2691581335389 | etot = -17.3022172701424 -166000 ekin = 2.45715177025092 | erot = 2.91759661846337 | epot = -22.3489659308412 | etot = -16.9742175421269 -167000 ekin = 2.52772481698543 | erot = 2.9570776047498 | epot = -22.4233688575489 | etot = -16.9385664358137 -168000 ekin = 2.38117634975369 | erot = 2.66863240829495 | epot = -22.4863077773177 | etot = -17.4364990192691 -169000 ekin = 2.37442003008251 | erot = 3.02523535510253 | epot = -22.552454463073 | etot = -17.152799077888 -170000 ekin = 2.35912346263696 | erot = 3.26723708493098 | epot = -22.593146241002 | etot = -16.9667856934341 -171000 ekin = 2.30318527402304 | erot = 3.1461628260988 | epot = -22.6090060092427 | etot = -17.1596579091209 -172000 ekin = 2.27403162918126 | erot = 3.03566839385154 | epot = -22.5926818968564 | etot = -17.2829818738236 -173000 ekin = 2.2834164296892 | erot = 3.07205239473261 | epot = -22.5825638558609 | etot = -17.2270950314391 -174000 ekin = 2.32458116486048 | erot = 3.00979281518584 | epot = -22.5948442115046 | etot = -17.2604702314582 -175000 ekin = 2.28314539624396 | erot = 2.68632336807992 | epot = -22.6176552757189 | etot = -17.6481865113951 -176000 ekin = 2.39450710620724 | erot = 2.64107287395718 | epot = -22.666704154903 | etot = -17.6311241747386 -177000 ekin = 2.34061737024885 | erot = 2.84587683178904 | epot = -22.7367147797006 | etot = -17.5502205776627 -178000 ekin = 2.37612348031832 | erot = 3.01155432501134 | epot = -22.8363255725677 | etot = -17.4486477672381 -179000 ekin = 2.44543239233026 | erot = 2.86468226567411 | epot = -22.9489860454759 | etot = -17.6388713874715 -180000 ekin = 2.43660202081819 | erot = 2.76977637853851 | epot = -23.0553980647268 | etot = -17.8490196653701 -181000 ekin = 2.48112579799584 | erot = 2.6278391417024 | epot = -23.1486576952531 | etot = -18.0396927555549 -182000 ekin = 2.49495772650969 | erot = 2.42192837677025 | epot = -23.2214385077914 | etot = -18.3045524045115 -183000 ekin = 2.64232135835023 | erot = 2.1668960319534 | epot = -23.2638526717323 | etot = -18.4546352814286 -184000 ekin = 2.60197203740134 | erot = 2.23382360906442 | epot = -23.2818965049629 | etot = -18.4461008584971 -185000 ekin = 2.57711189972532 | erot = 2.46016697006766 | epot = -23.3003293492567 | etot = -18.2630504794637 -186000 ekin = 2.52186177988769 | erot = 2.57013836767131 | epot = -23.3067390551247 | etot = -18.2147389075657 -187000 ekin = 2.50245214010174 | erot = 2.79417927414277 | epot = -23.296163562981 | etot = -17.9995321487365 -188000 ekin = 2.46480838237784 | erot = 3.04604077517096 | epot = -23.2499789204155 | etot = -17.7391297628667 -189000 ekin = 2.30511335916365 | erot = 2.75740516208191 | epot = -23.1747970843816 | etot = -18.112278563136 -190000 ekin = 2.21392698297074 | erot = 2.71955696974834 | epot = -23.0904117080344 | etot = -18.1569277553154 -191000 ekin = 2.16967810266251 | erot = 2.75919231540811 | epot = -23.0140192997739 | etot = -18.0851488817033 -192000 ekin = 1.98382084286039 | erot = 3.03429574416023 | epot = -22.9329314753771 | etot = -17.9148148883565 -193000 ekin = 1.85970667375617 | erot = 2.92182615510931 | epot = -22.8656246963103 | etot = -18.0840918674448 -194000 ekin = 1.7929696680452 | erot = 2.88349607002168 | epot = -22.8222401649263 | etot = -18.1457744268594 -195000 ekin = 1.64582813172132 | erot = 2.50667314432813 | epot = -22.7522033865826 | etot = -18.5997021105331 -196000 ekin = 1.60167277963843 | erot = 2.38989177939812 | epot = -22.6637097277974 | etot = -18.6721451687609 -197000 ekin = 1.71167813407961 | erot = 2.09589007853646 | epot = -22.5747312796685 | etot = -18.7671630670524 -198000 ekin = 1.64776254765037 | erot = 1.92608890072777 | epot = -22.4842649258583 | etot = -18.9104134774802 -199000 ekin = 1.65621021226673 | erot = 2.21876596478776 | epot = -22.4280470542139 | etot = -18.5530708771594 -200000 ekin = 1.68396557470048 | erot = 2.18851360029564 | epot = -22.379280294039 | etot = -18.5068011190429 -201000 ekin = 1.58452256050709 | erot = 2.76907779285238 | epot = -22.3014443905324 | etot = -17.947844037173 -202000 ekin = 1.54321939213116 | erot = 2.44655962102429 | epot = -22.2136540120258 | etot = -18.2238749988704 -203000 ekin = 1.49527423056762 | erot = 2.44440846517496 | epot = -22.1231335789825 | etot = -18.1834508832399 -204000 ekin = 1.42525079936429 | erot = 2.83745592867446 | epot = -22.0409614513841 | etot = -17.7782547233454 -205000 ekin = 1.42978422295414 | erot = 2.95341773064219 | epot = -21.9571851603537 | etot = -17.5739832067574 -206000 ekin = 1.36049778309753 | erot = 2.83549996707323 | epot = -21.8974335725846 | etot = -17.7014358224139 -207000 ekin = 1.29887157812385 | erot = 3.03783363013878 | epot = -21.8430515160584 | etot = -17.5063463077957 -208000 ekin = 1.34341544648364 | erot = 3.11373358018431 | epot = -21.785603235413 | etot = -17.3284542087451 -209000 ekin = 1.37014771279219 | erot = 2.91335961336075 | epot = -21.7135808557959 | etot = -17.430073529643 -210000 ekin = 1.42476756889871 | erot = 2.89331189478046 | epot = -21.5850142544311 | etot = -17.266934790752 -211000 ekin = 1.34927361868026 | erot = 2.68288143618382 | epot = -21.4400426672499 | etot = -17.4078876123858 -212000 ekin = 1.49128069580886 | erot = 2.70604382180407 | epot = -21.2914762616263 | etot = -17.0941517440134 -213000 ekin = 1.59986466327346 | erot = 2.65822930237652 | epot = -21.1410448576725 | etot = -16.8829508920225 -214000 ekin = 1.57570953317267 | erot = 2.79629927670805 | epot = -20.9904223688205 | etot = -16.6184135589398 -215000 ekin = 1.63256105235979 | erot = 2.69597024855494 | epot = -20.8601256454146 | etot = -16.5315943444999 -216000 ekin = 1.67064385264714 | erot = 2.44739930798252 | epot = -20.7555716480124 | etot = -16.6375284873828 -217000 ekin = 1.6218880063798 | erot = 2.4330555728333 | epot = -20.722413328212 | etot = -16.6674697489989 -218000 ekin = 1.64606636901744 | erot = 2.6486981466189 | epot = -20.7502510322013 | etot = -16.4554865165649 -219000 ekin = 1.70353414409848 | erot = 2.7997221130251 | epot = -20.7845992910567 | etot = -16.2813430339331 -220000 ekin = 1.74880022179254 | erot = 2.64905074347643 | epot = -20.8396457684431 | etot = -16.4417948031742 -221000 ekin = 1.81236487768043 | erot = 2.93669133915737 | epot = -20.9499015869694 | etot = -16.2008453701316 -222000 ekin = 1.84649161859346 | erot = 2.85287175773866 | epot = -21.0927343336169 | etot = -16.3933709572848 -223000 ekin = 1.87441660338485 | erot = 2.96311764811085 | epot = -21.2564885593178 | etot = -16.4189543078221 -224000 ekin = 2.09907785839491 | erot = 2.75433402152825 | epot = -21.424818361708 | etot = -16.5714064817849 -225000 ekin = 2.30010533938626 | erot = 2.67454361218699 | epot = -21.6008171170612 | etot = -16.626168165488 -226000 ekin = 2.42689725101242 | erot = 2.70736025408607 | epot = -21.7515066872426 | etot = -16.6172491821441 -227000 ekin = 2.54895929165975 | erot = 2.79460739709118 | epot = -21.8741313055212 | etot = -16.5305646167702 -228000 ekin = 2.61677978890097 | erot = 2.79388359916086 | epot = -21.973054308316 | etot = -16.5623909202542 -229000 ekin = 2.63216772040856 | erot = 2.92346177925235 | epot = -22.0307357525402 | etot = -16.4751062528793 -230000 ekin = 2.5839048934589 | erot = 2.87686964533646 | epot = -22.0461245567339 | etot = -16.5853500179385 -231000 ekin = 2.66188078761018 | erot = 2.60162661808963 | epot = -22.018684895378 | etot = -16.7551774896782 -232000 ekin = 2.65841421937248 | erot = 2.58950084967971 | epot = -21.952644801982 | etot = -16.7047297329298 -233000 ekin = 2.67013502535659 | erot = 2.39334157985991 | epot = -21.8593772977147 | etot = -16.7959006924982 -234000 ekin = 2.55687226826836 | erot = 2.28743657262082 | epot = -21.7196048549653 | etot = -16.8752960140761 -235000 ekin = 2.40908240211927 | erot = 2.18856718834604 | epot = -21.5568246763415 | etot = -16.9591750858762 -236000 ekin = 2.45296495728484 | erot = 1.73228998399397 | epot = -21.3990016680231 | etot = -17.2137467267443 -237000 ekin = 2.45647675573889 | erot = 1.55838299475438 | epot = -21.2711453873861 | etot = -17.2562856368928 -238000 ekin = 2.45085948587454 | erot = 1.73357194764423 | epot = -21.1889221126865 | etot = -17.0044906791677 -239000 ekin = 2.46602609451848 | erot = 1.90065188676585 | epot = -21.1667563196057 | etot = -16.8000783383214 -240000 ekin = 2.33796945986663 | erot = 2.10011736609371 | epot = -21.1933792884248 | etot = -16.7552924624644 -241000 ekin = 2.44155086640152 | erot = 2.5294221893795 | epot = -21.2654521458311 | etot = -16.29447909005 -242000 ekin = 2.43726026146458 | erot = 2.56189785799922 | epot = -21.3596468217686 | etot = -16.3604887023048 -243000 ekin = 2.38527720170858 | erot = 2.92483517968789 | epot = -21.4476955876487 | etot = -16.1375832062522 -244000 ekin = 2.43305152134978 | erot = 3.13030199682037 | epot = -21.5253542662412 | etot = -15.9620007480711 -245000 ekin = 2.34248058405609 | erot = 3.39654754017994 | epot = -21.5746719384285 | etot = -15.8356438141925 -246000 ekin = 2.22203010313987 | erot = 3.24539512103698 | epot = -21.6102612139387 | etot = -16.1428359897618 -247000 ekin = 2.18161414825905 | erot = 3.17708625003437 | epot = -21.6121017617732 | etot = -16.2534013634798 -248000 ekin = 2.14786027857325 | erot = 2.93493583442535 | epot = -21.5821175301772 | etot = -16.4993214171786 -249000 ekin = 2.1154622560351 | erot = 2.65676577989616 | epot = -21.5328260462557 | etot = -16.7605980103245 -250000 ekin = 2.08258254452502 | erot = 2.51278109177547 | epot = -21.4612192152785 | etot = -16.865855578978 -251000 ekin = 1.9742489487821 | erot = 2.34806738759138 | epot = -21.3923428532783 | etot = -17.0700265169048 -252000 ekin = 1.97048808369653 | erot = 1.99115759882276 | epot = -21.3271316585964 | etot = -17.3654859760771 -253000 ekin = 2.01408243379402 | erot = 2.32755027924622 | epot = -21.2782132891156 | etot = -16.9365805760754 -254000 ekin = 2.08055003788165 | erot = 1.89671800228147 | epot = -21.2526263857113 | etot = -17.2753583455482 -255000 ekin = 2.03693196256138 | erot = 2.07777286412284 | epot = -21.2590218685809 | etot = -17.1443170418967 -256000 ekin = 2.09443852502217 | erot = 1.93072997337288 | epot = -21.2924018193625 | etot = -17.2672333209674 -257000 ekin = 2.15892268396657 | erot = 1.80542946186159 | epot = -21.3549991612159 | etot = -17.3906470153878 -258000 ekin = 2.1798553186145 | erot = 1.78899461221362 | epot = -21.4290810676498 | etot = -17.4602311368217 -259000 ekin = 2.21879481100383 | erot = 2.00042152481931 | epot = -21.5156859416456 | etot = -17.2964696058224 -260000 ekin = 2.23230781087046 | erot = 1.92469119981206 | epot = -21.5739218213471 | etot = -17.4169228106646 -261000 ekin = 2.20725422443418 | erot = 1.95063112971748 | epot = -21.6226626065193 | etot = -17.4647772523677 -262000 ekin = 2.25364220587794 | erot = 1.86806956106358 | epot = -21.6606203978347 | etot = -17.5389086308931 -263000 ekin = 2.2745191124411 | erot = 1.88576182425897 | epot = -21.6707355563004 | etot = -17.5104546196004 -264000 ekin = 2.31743274100675 | erot = 1.89043794607679 | epot = -21.6658367619932 | etot = -17.4579660749097 -265000 ekin = 2.34289229985179 | erot = 2.08595197099475 | epot = -21.6767978216757 | etot = -17.2479535508292 -266000 ekin = 2.3899300653484 | erot = 2.06541078395747 | epot = -21.7067349964001 | etot = -17.2513941470942 -267000 ekin = 2.42913514053661 | erot = 1.90515845127833 | epot = -21.753771867194 | etot = -17.419478275379 -268000 ekin = 2.56337406000812 | erot = 1.92623756183675 | epot = -21.8331768183362 | etot = -17.3435651964914 -269000 ekin = 2.61168966394753 | erot = 1.99189529087478 | epot = -21.8974804447422 | etot = -17.2938954899199 -270000 ekin = 2.53639435963122 | erot = 2.18070434963339 | epot = -21.9584187694417 | etot = -17.2413200601771 -271000 ekin = 2.4730499948757 | erot = 2.35836713203746 | epot = -21.9991923760468 | etot = -17.1677752491337 -272000 ekin = 2.47073160362048 | erot = 2.18239415020589 | epot = -22.0193810519899 | etot = -17.3662552981635 -273000 ekin = 2.4161128868233 | erot = 2.11264062363061 | epot = -22.0447361710736 | etot = -17.5159826606197 -274000 ekin = 2.33309205622036 | erot = 2.12677358473247 | epot = -22.0456863660978 | etot = -17.585820725145 -275000 ekin = 2.25325149778063 | erot = 2.19345346449468 | epot = -21.9873759762878 | etot = -17.5406710140125 -276000 ekin = 2.11579900114214 | erot = 2.01180248953933 | epot = -21.8981479929511 | etot = -17.7705465022696 -277000 ekin = 2.01204365222986 | erot = 1.98722100035167 | epot = -21.7960888645598 | etot = -17.7968242119783 -278000 ekin = 1.94141858256029 | erot = 2.28521819509401 | epot = -21.7113859217473 | etot = -17.484749144093 -279000 ekin = 1.83792081872222 | erot = 2.29363129336714 | epot = -21.6511613802402 | etot = -17.5196092681508 -280000 ekin = 1.73807918416876 | erot = 2.50531944195154 | epot = -21.648860900744 | etot = -17.4054622746237 -281000 ekin = 1.73432743109903 | erot = 2.683788200705 | epot = -21.6510875258494 | etot = -17.2329718940453 -282000 ekin = 1.707454359447 | erot = 2.4631171643996 | epot = -21.702633188471 | etot = -17.5320616646244 -283000 ekin = 1.60185741540726 | erot = 2.73972949535758 | epot = -21.788969309387 | etot = -17.4473823986222 -284000 ekin = 1.45656966763948 | erot = 3.08718988751344 | epot = -21.9109766986028 | etot = -17.3672171434499 -285000 ekin = 1.52336397324818 | erot = 3.2348904453559 | epot = -22.0771348239222 | etot = -17.3188804053181 -286000 ekin = 1.52886747117867 | erot = 3.26500488671026 | epot = -22.2419806366669 | etot = -17.4481082787779 -287000 ekin = 1.5582725813792 | erot = 3.2185398289023 | epot = -22.374580622938 | etot = -17.5977682126565 -288000 ekin = 1.62221220393018 | erot = 3.11944065317502 | epot = -22.4753647550739 | etot = -17.7337118979687 -289000 ekin = 1.67251771955046 | erot = 2.53263586427446 | epot = -22.5286401037665 | etot = -18.3234865199416 -290000 ekin = 1.79922183320689 | erot = 2.60060797838013 | epot = -22.5663935494002 | etot = -18.1665637378131 -291000 ekin = 1.83910683599856 | erot = 2.21931974991974 | epot = -22.5984502564983 | etot = -18.54002367058 -292000 ekin = 1.94895219984002 | erot = 2.13471584079355 | epot = -22.6223121384565 | etot = -18.538644097823 -293000 ekin = 2.00848212838241 | erot = 2.19116654326673 | epot = -22.6334508938888 | etot = -18.4338022222397 -294000 ekin = 2.10559198417458 | erot = 1.93202707864297 | epot = -22.6586912703106 | etot = -18.621072207493 -295000 ekin = 2.21769154753229 | erot = 1.88155097269452 | epot = -22.7095788430016 | etot = -18.6103363227748 -296000 ekin = 2.33458415024603 | erot = 2.23498610265731 | epot = -22.7640278342614 | etot = -18.194457581358 -297000 ekin = 2.42885632292099 | erot = 1.96776290060609 | epot = -22.8238447137232 | etot = -18.4272254901961 -298000 ekin = 2.55470243764224 | erot = 2.23334330823264 | epot = -22.9186285858852 | etot = -18.1305828400103 -299000 ekin = 2.66453185837133 | erot = 2.34987058034008 | epot = -23.0168248151099 | etot = -18.0024223763984 -300000 ekin = 2.72119699302726 | erot = 2.29170874462634 | epot = -23.0901056634069 | etot = -18.0771999257533 -301000 ekin = 2.81586193114734 | erot = 2.13213339022162 | epot = -23.149588375443 | etot = -18.201593054074 -302000 ekin = 2.91520994762752 | erot = 1.88276051696952 | epot = -23.1915517299788 | etot = -18.3935812653817 -303000 ekin = 3.00910392441911 | erot = 1.95969044044558 | epot = -23.2200453504935 | etot = -18.2512509856288 -304000 ekin = 3.09252107593619 | erot = 1.62524026936747 | epot = -23.2362247506591 | etot = -18.5184634053554 -305000 ekin = 3.1833332778338 | erot = 1.64710767299387 | epot = -23.239688077863 | etot = -18.4092471270354 -306000 ekin = 3.2303852450878 | erot = 1.86572791579381 | epot = -23.2226722815321 | etot = -18.1265591206505 -307000 ekin = 3.17553918919359 | erot = 2.33048974790649 | epot = -23.1930577755999 | etot = -17.6870288384998 -308000 ekin = 3.05565196722448 | erot = 2.12851261980202 | epot = -23.1373688624437 | etot = -17.9532042754172 -309000 ekin = 3.06886265684594 | erot = 2.25716457141468 | epot = -23.0626811521325 | etot = -17.7366539238719 -310000 ekin = 2.9103478785017 | erot = 2.45832048654341 | epot = -23.0039736316974 | etot = -17.6353052666523 -311000 ekin = 2.80209798482117 | erot = 2.69963602433988 | epot = -22.9644587572484 | etot = -17.4627247480874 -312000 ekin = 2.89133577486401 | erot = 2.91057311416267 | epot = -22.9280382115917 | etot = -17.126129322565 -313000 ekin = 2.85188593774383 | erot = 2.64756099113599 | epot = -22.9072517674229 | etot = -17.407804838543 -314000 ekin = 2.78595369543557 | erot = 2.70015943474038 | epot = -22.9231273154874 | etot = -17.4370141853114 -315000 ekin = 2.80274029888226 | erot = 2.58977766570975 | epot = -22.9544686180923 | etot = -17.5619506535003 -316000 ekin = 2.813169306106 | erot = 2.690980071203 | epot = -22.9778084391862 | etot = -17.4736590618772 -317000 ekin = 2.92747042873583 | erot = 2.60588706069162 | epot = -22.9662401312089 | etot = -17.4328826417815 -318000 ekin = 2.92235999955154 | erot = 2.47590791759842 | epot = -22.9395079234944 | etot = -17.5412400063444 -319000 ekin = 2.95294558428538 | erot = 2.3284695967344 | epot = -22.8862142058975 | etot = -17.6047990248777 -320000 ekin = 2.96034320260985 | erot = 1.96132462322065 | epot = -22.8325608441835 | etot = -17.910893018353 -321000 ekin = 3.0506123149284 | erot = 1.60256900115906 | epot = -22.772967562217 | etot = -18.1197862461295 -322000 ekin = 3.06917008169216 | erot = 1.78242384845949 | epot = -22.7183310735853 | etot = -17.8667371434336 -323000 ekin = 3.01773744699203 | erot = 1.54792296048673 | epot = -22.6793347879489 | etot = -18.1136743804701 -324000 ekin = 3.00480822228189 | erot = 1.41906862436133 | epot = -22.6494390826941 | etot = -18.2255622360509 -325000 ekin = 2.89783034430742 | erot = 1.53330273244741 | epot = -22.6175860707657 | etot = -18.1864529940109 -326000 ekin = 2.86411015648574 | erot = 1.46437933803489 | epot = -22.5787186521105 | etot = -18.2502291575898 -327000 ekin = 2.85311531697693 | erot = 1.58696821581913 | epot = -22.5591982819074 | etot = -18.1191147491114 -328000 ekin = 2.86747144026835 | erot = 1.74413948970463 | epot = -22.5408974569852 | etot = -17.9292865270122 -329000 ekin = 2.78611224528675 | erot = 1.59178805962542 | epot = -22.4940152398142 | etot = -18.116114934902 -330000 ekin = 2.69317692812656 | erot = 1.77728472427356 | epot = -22.4199575472595 | etot = -17.9494958948593 -331000 ekin = 2.66550770553878 | erot = 1.86897796248965 | epot = -22.3262951615913 | etot = -17.7918094935629 -332000 ekin = 2.46548011243441 | erot = 1.78639997747238 | epot = -22.2432651292252 | etot = -17.9913850393184 -333000 ekin = 2.38707429510573 | erot = 1.88540525492875 | epot = -22.1912828165259 | etot = -17.9188032664914 -334000 ekin = 2.29842323367102 | erot = 1.91569547244919 | epot = -22.1605657807781 | etot = -17.9464470746579 -335000 ekin = 2.14328705611339 | erot = 1.93351743363534 | epot = -22.1267428568705 | etot = -18.0499383671218 -336000 ekin = 2.17230386456881 | erot = 1.84213347788928 | epot = -22.0906093676853 | etot = -18.0761720252272 -337000 ekin = 2.12998408141727 | erot = 1.61504892612904 | epot = -22.0362365245474 | etot = -18.2912035170011 -338000 ekin = 2.22344100551942 | erot = 1.68131888644304 | epot = -21.9914967299633 | etot = -18.0867368380009 -339000 ekin = 2.17397763598077 | erot = 2.04937445475364 | epot = -21.9399664944352 | etot = -17.7166144037008 -340000 ekin = 2.20074652018761 | erot = 2.20161688813948 | epot = -21.9270463566988 | etot = -17.5246829483717 -341000 ekin = 2.27511078184159 | erot = 2.29314361762764 | epot = -21.9408735448824 | etot = -17.3726191454131 -342000 ekin = 2.23496832750093 | erot = 2.5650510125349 | epot = -21.9730675845141 | etot = -17.1730482444783 -343000 ekin = 2.14180809724111 | erot = 2.97675645193248 | epot = -21.9956779914414 | etot = -16.8771134422678 -344000 ekin = 2.2126707016694 | erot = 2.22143192231864 | epot = -22.0021896006045 | etot = -17.5680869766165 -345000 ekin = 2.33078283444873 | erot = 2.24242604297012 | epot = -22.0150204126161 | etot = -17.4418115351973 -346000 ekin = 2.34407159811759 | erot = 1.99201495775972 | epot = -22.0385016930848 | etot = -17.7024151372075 -347000 ekin = 2.44088137371613 | erot = 2.12531879806797 | epot = -22.0618508546084 | etot = -17.4956506828243 -348000 ekin = 2.64914602526481 | erot = 2.46233252053011 | epot = -22.0937551106248 | etot = -16.9822765648299 -349000 ekin = 2.74052569579419 | erot = 2.4858891328714 | epot = -22.1113349203141 | etot = -16.8849200916485 -350000 ekin = 2.63009093889651 | erot = 2.96194682397752 | epot = -22.1188176550615 | etot = -16.5267798921874 -351000 ekin = 2.58934992266496 | erot = 2.87704347850333 | epot = -22.1025806281002 | etot = -16.6361872269319 -352000 ekin = 2.54228487046017 | erot = 2.63361513807469 | epot = -22.065268676535 | etot = -16.8893686680001 -353000 ekin = 2.53249364323764 | erot = 2.47221948070281 | epot = -22.0318641173349 | etot = -17.0271509933945 -354000 ekin = 2.56206560144996 | erot = 2.34662515218724 | epot = -22.0126143901227 | etot = -17.1039236364855 -355000 ekin = 2.53151865050983 | erot = 2.41130529481779 | epot = -21.9989758809428 | etot = -17.0561519356152 -356000 ekin = 2.38856942051675 | erot = 2.45957154153164 | epot = -21.9929238390888 | etot = -17.1447828770405 -357000 ekin = 2.38503185044981 | erot = 2.38151023524621 | epot = -22.0040942348338 | etot = -17.2375521491378 -358000 ekin = 2.44758512950039 | erot = 2.71803579945338 | epot = -22.0072561961475 | etot = -16.8416352671937 -359000 ekin = 2.3851668843951 | erot = 2.57286490732325 | epot = -21.9670271651235 | etot = -17.0089953734051 -360000 ekin = 2.33663079544644 | erot = 2.56848564652217 | epot = -21.9181648411088 | etot = -17.0130483991401 -361000 ekin = 2.42677922379477 | erot = 2.37500774993747 | epot = -21.8672713761356 | etot = -17.0654844024033 -362000 ekin = 2.4605364062406 | erot = 2.49590481611229 | epot = -21.7779995387158 | etot = -16.8215583163629 -363000 ekin = 2.55310738370223 | erot = 2.17768318633137 | epot = -21.677682077902 | etot = -16.9468915078684 -364000 ekin = 2.5678010972577 | erot = 2.16474191665875 | epot = -21.5533633280085 | etot = -16.820820314092 -365000 ekin = 2.59901975131882 | erot = 1.7140989302114 | epot = -21.4252112523553 | etot = -17.1120925708251 -366000 ekin = 2.80245009247369 | erot = 1.4404838150693 | epot = -21.311596587106 | etot = -17.068662679563 -367000 ekin = 2.85134090040924 | erot = 1.61253537083183 | epot = -21.2054965437889 | etot = -16.7416202725478 -368000 ekin = 3.00720175661758 | erot = 1.37649145802376 | epot = -21.1143147590192 | etot = -16.7306215443779 -369000 ekin = 3.02782850583644 | erot = 1.29964512201192 | epot = -21.0456750388441 | etot = -16.7182014109957 -370000 ekin = 2.96718136039109 | erot = 1.45830059090196 | epot = -20.9956751371928 | etot = -16.5701931858997 -371000 ekin = 2.97398053523892 | erot = 1.26453322843172 | epot = -20.9819115867117 | etot = -16.743397823041 -372000 ekin = 2.93284410498 | erot = 1.41224205422984 | epot = -20.9908796563722 | etot = -16.6457934971623 -373000 ekin = 2.8879003401046 | erot = 1.42564554966125 | epot = -21.0338923993971 | etot = -16.7203465096313 -374000 ekin = 2.82344708085634 | erot = 1.62526123419932 | epot = -21.0946345683056 | etot = -16.64592625325 -375000 ekin = 2.90481916892106 | erot = 1.7464206770586 | epot = -21.2008783966461 | etot = -16.5496385506664 -376000 ekin = 2.84134799892063 | erot = 1.87675422092541 | epot = -21.3649261105941 | etot = -16.6468238907481 -377000 ekin = 2.86364799078503 | erot = 1.93393380949078 | epot = -21.5406268140671 | etot = -16.7430450137913 -378000 ekin = 2.90483004895234 | erot = 2.17252781549633 | epot = -21.7155346442898 | etot = -16.6381767798411 -379000 ekin = 2.88650755861751 | erot = 1.96118442992086 | epot = -21.8538626049789 | etot = -17.0061706164405 -380000 ekin = 2.88651329834471 | erot = 2.08410077478119 | epot = -21.9401095058162 | etot = -16.9694954326903 -381000 ekin = 2.84108364234484 | erot = 2.3660240689464 | epot = -21.98104394619 | etot = -16.7739362348987 -382000 ekin = 2.65581712933813 | erot = 2.32549072457596 | epot = -21.9604472596473 | etot = -16.9791394057332 -383000 ekin = 2.66697103963098 | erot = 2.19715446258958 | epot = -21.8997743494525 | etot = -17.035648847232 -384000 ekin = 2.71347175798896 | erot = 2.0860453579752 | epot = -21.8256490214726 | etot = -17.0261319055084 -385000 ekin = 2.58866272891295 | erot = 2.07169637253233 | epot = -21.758827765026 | etot = -17.0984686635807 -386000 ekin = 2.61416908347388 | erot = 2.1240237822152 | epot = -21.727589058865 | etot = -16.9893961931759 -387000 ekin = 2.703733725349 | erot = 2.21149248908629 | epot = -21.7114203261748 | etot = -16.7961941117395 -388000 ekin = 2.7497838323679 | erot = 2.03622128721578 | epot = -21.7171286702608 | etot = -16.9311235506772 -389000 ekin = 2.75876151313239 | erot = 2.35914494269186 | epot = -21.7195350651328 | etot = -16.6016286093086 -390000 ekin = 2.87281151326072 | erot = 2.14919283772489 | epot = -21.7092098874033 | etot = -16.6872055364177 -391000 ekin = 2.88070946214033 | erot = 2.15553640701987 | epot = -21.7308938242006 | etot = -16.6946479550404 -392000 ekin = 2.85350413424024 | erot = 1.95551148082617 | epot = -21.7800211133378 | etot = -16.9710054982714 -393000 ekin = 2.90295298668554 | erot = 2.00031478831757 | epot = -21.8483879920452 | etot = -16.9451202170421 -394000 ekin = 2.87980364418038 | erot = 2.13854428764088 | epot = -21.9278910355293 | etot = -16.9095431037081 -395000 ekin = 2.89980834808641 | erot = 2.27975081097518 | epot = -22.0016489908306 | etot = -16.822089831769 -396000 ekin = 2.9360557483404 | erot = 2.2875622150139 | epot = -22.0837193562733 | etot = -16.860101392919 -397000 ekin = 2.80779171295693 | erot = 2.19257867663261 | epot = -22.1878285992745 | etot = -17.187458209685 -398000 ekin = 2.65560496560025 | erot = 2.63286768292198 | epot = -22.2927014267369 | etot = -17.0042287782147 -399000 ekin = 2.7083129997789 | erot = 2.28957359120755 | epot = -22.4133968187077 | etot = -17.4155102277212 -400000 ekin = 2.62631472682178 | erot = 2.32258453004909 | epot = -22.5144474162181 | etot = -17.5655481593472 -401000 ekin = 2.61084599477582 | erot = 2.5915842232174 | epot = -22.6219132294947 | etot = -17.4194830115015 -402000 ekin = 2.63588590320108 | erot = 2.77714471535845 | epot = -22.726497935138 | etot = -17.3134673165785 -403000 ekin = 2.57124299169012 | erot = 2.91857224360648 | epot = -22.7998184812978 | etot = -17.3100032460012 -404000 ekin = 2.64669440558072 | erot = 2.93356467106652 | epot = -22.8394282855354 | etot = -17.2591692088882 -405000 ekin = 2.63136962603962 | erot = 3.04830494377458 | epot = -22.8811547071106 | etot = -17.2014801372964 -406000 ekin = 2.57687330940515 | erot = 2.89269043406019 | epot = -22.8904487120534 | etot = -17.420884968588 -407000 ekin = 2.56184489605048 | erot = 3.0869265673611 | epot = -22.8853592595439 | etot = -17.2365877961323 -408000 ekin = 2.54127249851751 | erot = 3.17601770471237 | epot = -22.9006717760475 | etot = -17.1833815728176 -409000 ekin = 2.53459046783756 | erot = 3.13623300199206 | epot = -22.8968640693002 | etot = -17.2260405994706 -410000 ekin = 2.51587421571662 | erot = 3.14201699757386 | epot = -22.9150990085739 | etot = -17.2572077952835 -411000 ekin = 2.42964978573949 | erot = 3.32305144355808 | epot = -22.950164108708 | etot = -17.1974628794104 -412000 ekin = 2.36687843567492 | erot = 3.32855044296013 | epot = -22.9956786711899 | etot = -17.3002497925549 -413000 ekin = 2.32867643693121 | erot = 3.02147909460693 | epot = -23.0359443059235 | etot = -17.6857887743854 -414000 ekin = 2.25152604494466 | erot = 3.14866247342447 | epot = -23.0379850078344 | etot = -17.6377964894653 -415000 ekin = 2.14860234477144 | erot = 3.14281806599387 | epot = -23.0168097112442 | etot = -17.7253893004789 -416000 ekin = 2.13327753923941 | erot = 2.78190144921923 | epot = -22.9549412646377 | etot = -18.0397622761791 -417000 ekin = 2.07867029653697 | erot = 2.63891364632696 | epot = -22.8771697337527 | etot = -18.1595857908887 -418000 ekin = 2.0150349708746 | erot = 2.48786384280144 | epot = -22.7881812529125 | etot = -18.2852824392364 -419000 ekin = 1.93436445840322 | erot = 2.56473142390303 | epot = -22.7122209786172 | etot = -18.213125096311 -420000 ekin = 1.86691051963017 | erot = 2.37316247804236 | epot = -22.6636441048361 | etot = -18.4235711071636 -421000 ekin = 1.8667725624874 | erot = 2.32313827929402 | epot = -22.6187875829574 | etot = -18.428876741176 -422000 ekin = 1.8200582415809 | erot = 2.55465763559262 | epot = -22.5903542114936 | etot = -18.2156383343201 -423000 ekin = 1.85196925130418 | erot = 2.59745988234307 | epot = -22.5868190893395 | etot = -18.1373899556923 -424000 ekin = 1.87511106269032 | erot = 2.36649086179865 | epot = -22.5883508404773 | etot = -18.3467489159883 -425000 ekin = 1.85448962199789 | erot = 2.3591233455441 | epot = -22.5825697876888 | etot = -18.3689568201468 -426000 ekin = 1.93877126287082 | erot = 2.34047239554888 | epot = -22.5855644966028 | etot = -18.3063208381831 -427000 ekin = 1.98667133587004 | erot = 2.21434059237444 | epot = -22.6165038624104 | etot = -18.4154919341659 -428000 ekin = 2.06633462219177 | erot = 2.46308595042552 | epot = -22.6536305130781 | etot = -18.1242099404608 -429000 ekin = 2.06647569478212 | erot = 2.85029146170665 | epot = -22.6734202786044 | etot = -17.7566531221156 -430000 ekin = 2.02119030876797 | erot = 3.03581181603967 | epot = -22.6592821074028 | etot = -17.6022799825951 -431000 ekin = 1.92940982496923 | erot = 3.125674796042 | epot = -22.6051004098154 | etot = -17.5500157888042 -432000 ekin = 1.98926835887576 | erot = 2.96897634192392 | epot = -22.5090519549375 | etot = -17.5508072541379 -433000 ekin = 2.04143073246114 | erot = 2.85215225860714 | epot = -22.3406443583776 | etot = -17.4470613673093 -434000 ekin = 2.05565692829913 | erot = 2.95627927317631 | epot = -22.1000056035569 | etot = -17.0880694020814 -435000 ekin = 2.08432405496736 | erot = 2.68419048003187 | epot = -21.8308353279849 | etot = -17.0623207929857 -436000 ekin = 2.12772749840182 | erot = 2.84173548840778 | epot = -21.5604223141965 | etot = -16.5909593273869 -437000 ekin = 2.04468233985804 | erot = 2.51892636169328 | epot = -21.3171953647822 | etot = -16.7535866632309 -438000 ekin = 2.04330796733059 | erot = 2.25039837644734 | epot = -21.1104661155377 | etot = -16.8167597717598 -439000 ekin = 2.1303450962371 | erot = 2.34282002521722 | epot = -20.9455910272725 | etot = -16.4724259058182 -440000 ekin = 2.19070367254264 | erot = 2.15029144838855 | epot = -20.8316849257311 | etot = -16.4906898047999 -441000 ekin = 2.18523324344632 | erot = 2.14329639955493 | epot = -20.7742603417167 | etot = -16.4457306987154 -442000 ekin = 2.35525341099367 | erot = 2.33073585925573 | epot = -20.792107801297 | etot = -16.1061185310476 -443000 ekin = 2.42381848947187 | erot = 2.29410897800853 | epot = -20.8510039080529 | etot = -16.1330764405725 -444000 ekin = 2.58327001521848 | erot = 2.2555040393805 | epot = -20.9496740359511 | etot = -16.1108999813521 -445000 ekin = 2.74914318766607 | erot = 2.36474125562136 | epot = -21.0902773104291 | etot = -15.9763928671417 -446000 ekin = 2.75866465553895 | erot = 2.51903536478372 | epot = -21.2771375903941 | etot = -15.9994375700714 -447000 ekin = 2.81341929589966 | erot = 2.61543912233437 | epot = -21.4943223583148 | etot = -16.0654639400807 -448000 ekin = 2.98791449212409 | erot = 2.68601572134495 | epot = -21.6882416455897 | etot = -16.0143114321207 -449000 ekin = 3.02989562281076 | erot = 2.59921391657428 | epot = -21.8625805167009 | etot = -16.2334709773159 -450000 ekin = 3.0758419338981 | erot = 2.74644112742609 | epot = -21.997728414517 | etot = -16.1754453531928 -451000 ekin = 3.1732510322311 | erot = 2.71318685835058 | epot = -22.0826869675359 | etot = -16.1962490769543 -452000 ekin = 3.26804429580701 | erot = 2.87778182303269 | epot = -22.0906838053159 | etot = -15.9448576864762 -453000 ekin = 3.27357354113463 | erot = 2.70771602218257 | epot = -22.009345068552 | etot = -16.0280555052348 -454000 ekin = 3.19461395199184 | erot = 2.6448969266276 | epot = -21.8896212815603 | etot = -16.0501104029409 -455000 ekin = 3.06934448991755 | erot = 2.52112023723157 | epot = -21.7581228733757 | etot = -16.1676581462265 -456000 ekin = 3.00870709873354 | erot = 2.69030125753166 | epot = -21.6192081822489 | etot = -15.9201998259837 -457000 ekin = 2.77721648981712 | erot = 2.81809494378998 | epot = -21.5044838205097 | etot = -15.9091723869026 -458000 ekin = 2.72192779143867 | erot = 2.81327589912996 | epot = -21.3991411950549 | etot = -15.8639375044863 -459000 ekin = 2.66716160346742 | erot = 2.91218722489636 | epot = -21.3056824262503 | etot = -15.7263335978865 -460000 ekin = 2.61631308900579 | erot = 2.72088150404094 | epot = -21.2125642789402 | etot = -15.8753696858935 -461000 ekin = 2.52111486337738 | erot = 2.61083643510198 | epot = -21.1320849455672 | etot = -16.0001336470878 -462000 ekin = 2.35496729961946 | erot = 2.53585610998176 | epot = -21.0535223021749 | etot = -16.1626988925736 -463000 ekin = 2.2439343318321 | erot = 2.51761943073272 | epot = -21.0230425923881 | etot = -16.2614888298233 -464000 ekin = 2.1626457562572 | erot = 2.67496242735603 | epot = -21.0323536551491 | etot = -16.1947454715359 -465000 ekin = 2.12337820037341 | erot = 2.82456556368787 | epot = -21.0880254572834 | etot = -16.1400816932221 -466000 ekin = 2.04496236125005 | erot = 2.74204868129271 | epot = -21.1490905898125 | etot = -16.3620795472697 -467000 ekin = 2.0707620645862 | erot = 2.74539024720618 | epot = -21.2150241645281 | etot = -16.3988718527357 -468000 ekin = 2.08250457485156 | erot = 2.4940100588542 | epot = -21.2895135595468 | etot = -16.712998925841 -469000 ekin = 2.11940107816891 | erot = 2.73165603901951 | epot = -21.3555553713497 | etot = -16.5044982541612 -470000 ekin = 2.27554500930735 | erot = 2.57556168280453 | epot = -21.4121284090537 | etot = -16.5610217169418 -471000 ekin = 2.21149846213409 | erot = 2.49207243095059 | epot = -21.4357320520247 | etot = -16.73216115894 -472000 ekin = 2.13757463851149 | erot = 2.31011730813796 | epot = -21.4380116997287 | etot = -16.9903197530793 -473000 ekin = 2.06821493877588 | erot = 2.26850039282583 | epot = -21.4114781960853 | etot = -17.0747628644836 -474000 ekin = 1.96490547218375 | erot = 2.35563819582063 | epot = -21.3522336688369 | etot = -17.0316900008326 -475000 ekin = 1.94558586419879 | erot = 2.10680745423894 | epot = -21.2548130597364 | etot = -17.2024197412987 -476000 ekin = 1.94190624501475 | erot = 2.16513825042938 | epot = -21.159554468915 | etot = -17.0525099734709 -477000 ekin = 1.99924367094377 | erot = 1.80803378013927 | epot = -21.0628461625389 | etot = -17.2555687114559 -478000 ekin = 1.89989927585438 | erot = 1.77183940189893 | epot = -20.9920693922243 | etot = -17.320330714471 -479000 ekin = 1.84520242098747 | erot = 1.66369715226449 | epot = -20.9431976611348 | etot = -17.4342980878828 -480000 ekin = 1.78395227007269 | erot = 1.62380842243988 | epot = -20.9116440658475 | etot = -17.503883373335 -481000 ekin = 1.80711393748078 | erot = 1.45108120724281 | epot = -20.8998091956538 | etot = -17.6416140509303 -482000 ekin = 1.83485472728802 | erot = 1.58991315613704 | epot = -20.9502956349549 | etot = -17.5255277515298 -483000 ekin = 1.74714650944526 | erot = 2.06533056940214 | epot = -21.0598264029401 | etot = -17.2473493240927 -484000 ekin = 1.8057186887513 | erot = 2.45785513658366 | epot = -21.2268132327393 | etot = -16.9632394074044 -485000 ekin = 1.97685842465673 | erot = 2.60360246547727 | epot = -21.4062901266652 | etot = -16.8258292365312 -486000 ekin = 2.06309847922677 | erot = 2.90380547812245 | epot = -21.5894655607393 | etot = -16.6225616033901 -487000 ekin = 2.19649216659994 | erot = 2.81883409927294 | epot = -21.7360008549519 | etot = -16.7206745890791 -488000 ekin = 2.27235435120772 | erot = 3.21078167833795 | epot = -21.8710028956712 | etot = -16.3878668661256 -489000 ekin = 2.3636591616528 | erot = 2.98148333833798 | epot = -21.9731809770875 | etot = -16.6280384770967 -490000 ekin = 2.4636557224321 | erot = 3.03413636977543 | epot = -22.0415730890951 | etot = -16.5437809968876 -491000 ekin = 2.48043066028413 | erot = 2.95353817719114 | epot = -22.0882801530733 | etot = -16.654311315598 -492000 ekin = 2.43187986853069 | erot = 2.81942197452466 | epot = -22.1316786946073 | etot = -16.880376851552 -493000 ekin = 2.43297707751461 | erot = 3.13501618675316 | epot = -22.1516877815832 | etot = -16.5836945173154 -494000 ekin = 2.4354773700696 | erot = 3.224943833042 | epot = -22.1277792873507 | etot = -16.4673580842391 -495000 ekin = 2.44131017621637 | erot = 3.14764944977806 | epot = -22.079810722608 | etot = -16.4908510966136 -496000 ekin = 2.44929786442212 | erot = 3.00103698197392 | epot = -22.0029286492464 | etot = -16.5525938028503 -497000 ekin = 2.4280734272358 | erot = 2.78818041326617 | epot = -21.8989958230258 | etot = -16.6827419825238 -498000 ekin = 2.43232675717266 | erot = 2.78563195522793 | epot = -21.7990677062028 | etot = -16.5811089938022 -499000 ekin = 2.39683774655007 | erot = 2.52204743265467 | epot = -21.6970829564495 | etot = -16.7781977772448 -500000 ekin = 2.39561357167997 | erot = 2.04914490208487 | epot = -21.6057727183573 | etot = -17.1610142445925 -501000 ekin = 2.49011062220811 | erot = 2.09141321522323 | epot = -21.5560066661711 | etot = -16.9744828287398 -502000 ekin = 2.50365744754297 | erot = 2.10420254833234 | epot = -21.5549657901239 | etot = -16.9471057942486 -503000 ekin = 2.50788240480049 | erot = 2.30709919674968 | epot = -21.6015443787762 | etot = -16.786562777226 -504000 ekin = 2.42370070726357 | erot = 1.84999363757419 | epot = -21.6380109735029 | etot = -17.3643166286652 -505000 ekin = 2.35874834855526 | erot = 2.14636862503864 | epot = -21.6689774661098 | etot = -17.1638604925159 -506000 ekin = 2.26228062582635 | erot = 2.45377485636132 | epot = -21.7153954382918 | etot = -16.9993399561042 -507000 ekin = 2.13919237077154 | erot = 2.50319755000149 | epot = -21.7581761618781 | etot = -17.1157862411051 -508000 ekin = 2.14831373874063 | erot = 3.06092132482214 | epot = -21.7763037427622 | etot = -16.5670686791994 -509000 ekin = 2.05180259764867 | erot = 3.39029610338365 | epot = -21.7760035853532 | etot = -16.3339048843209 -510000 ekin = 2.04381464635437 | erot = 3.61253858305498 | epot = -21.7386277737472 | etot = -16.0822745443378 -511000 ekin = 2.05816959569127 | erot = 3.102136513493 | epot = -21.6883623768063 | etot = -16.528056267622 -512000 ekin = 1.92422822548484 | erot = 2.7926385451771 | epot = -21.6550102347612 | etot = -16.9381434640992 -513000 ekin = 2.02050703596267 | erot = 2.71259548634819 | epot = -21.6549051178158 | etot = -16.921802595505 -514000 ekin = 2.07581905977924 | erot = 2.32467594776647 | epot = -21.6655568342184 | etot = -17.2650618266727 -515000 ekin = 2.08477825623489 | erot = 2.59404540183174 | epot = -21.7265307260937 | etot = -17.0477070680271 -516000 ekin = 2.15812359163726 | erot = 2.69267871008878 | epot = -21.8093937590779 | etot = -16.9585914573518 -517000 ekin = 2.13934962382501 | erot = 2.8436528571905 | epot = -21.9032983411413 | etot = -16.9202958601258 -518000 ekin = 2.20591925285869 | erot = 3.12936446615959 | epot = -22.0120787399692 | etot = -16.6767950209509 -519000 ekin = 2.26634159461371 | erot = 3.09465064893055 | epot = -22.1371864066217 | etot = -16.7761941630775 -520000 ekin = 2.33395232089093 | erot = 3.1670786380661 | epot = -22.2618368300502 | etot = -16.7608058710932 -521000 ekin = 2.37443913996459 | erot = 2.84321493552062 | epot = -22.3608681173471 | etot = -17.1432140418619 -522000 ekin = 2.38014534564443 | erot = 2.71344764130118 | epot = -22.4471285851328 | etot = -17.3535355981872 -523000 ekin = 2.43082426163801 | erot = 2.87118432179588 | epot = -22.5347499952688 | etot = -17.2327414118349 -524000 ekin = 2.56081842163085 | erot = 3.05550273097475 | epot = -22.6100687346066 | etot = -16.993747582001 -525000 ekin = 2.5595327185846 | erot = 2.67513220891039 | epot = -22.6739874644372 | etot = -17.4393225369422 -526000 ekin = 2.59958209030967 | erot = 2.95738463024345 | epot = -22.7033728209714 | etot = -17.1464061004182 -527000 ekin = 2.52409384361546 | erot = 2.89851026515111 | epot = -22.7152196639493 | etot = -17.2926155551827 -528000 ekin = 2.5793534980762 | erot = 2.86931301300845 | epot = -22.7061100878872 | etot = -17.2574435768025 -529000 ekin = 2.54499132301732 | erot = 3.03033580941359 | epot = -22.6577883790845 | etot = -17.0824612466536 -530000 ekin = 2.37583920711473 | erot = 3.07767101681233 | epot = -22.5498147001084 | etot = -17.0963044761814 -531000 ekin = 2.28423424660353 | erot = 2.99538223189526 | epot = -22.4172244060315 | etot = -17.1376079275327 -532000 ekin = 2.1109280228991 | erot = 2.62650535715256 | epot = -22.2554156639846 | etot = -17.517982283933 -533000 ekin = 2.07823067751594 | erot = 2.60462012944303 | epot = -22.0829115643989 | etot = -17.4000607574399 -534000 ekin = 2.08976309920187 | erot = 2.60045035336435 | epot = -21.9117889556571 | etot = -17.2215755030909 -535000 ekin = 2.03320809614292 | erot = 2.53673993181132 | epot = -21.7263132935396 | etot = -17.1563652655854 -536000 ekin = 1.97106365765638 | erot = 2.35170112588149 | epot = -21.571809644199 | etot = -17.2490448606611 -537000 ekin = 1.85757994043342 | erot = 2.10009393160123 | epot = -21.4673782965335 | etot = -17.5097044244988 -538000 ekin = 1.82596102898874 | erot = 2.13846192719764 | epot = -21.398373431854 | etot = -17.4339504756676 -539000 ekin = 1.73881232516788 | erot = 2.4948493136435 | epot = -21.3425267679342 | etot = -17.1088651291228 -540000 ekin = 1.67447223010825 | erot = 2.77285924634643 | epot = -21.271659054413 | etot = -16.8243275779583 -541000 ekin = 1.69990418580809 | erot = 2.88110182550566 | epot = -21.1962442587827 | etot = -16.615238247469 -542000 ekin = 1.7111365749696 | erot = 2.75900359073003 | epot = -21.1355976616677 | etot = -16.665457495968 -543000 ekin = 1.78866852977452 | erot = 2.71660471692181 | epot = -21.0866732693155 | etot = -16.5814000226192 -544000 ekin = 1.77181782019774 | erot = 2.32877176942813 | epot = -21.0413457588297 | etot = -16.9407561692039 -545000 ekin = 1.7866779339122 | erot = 2.11448637898461 | epot = -21.0004042884457 | etot = -17.0992399755488 -546000 ekin = 1.85376909065287 | erot = 1.89612518110716 | epot = -20.9731062289206 | etot = -17.2232119571606 -547000 ekin = 1.88607623839212 | erot = 1.6712325505803 | epot = -20.9706093546519 | etot = -17.4133005656795 -548000 ekin = 1.90991638455396 | erot = 1.78815489997996 | epot = -20.9683934987357 | etot = -17.2703222142018 -549000 ekin = 1.93154736700941 | erot = 1.83109029837903 | epot = -20.9876899630384 | etot = -17.22505229765 -550000 ekin = 1.99815580980645 | erot = 1.56054958425452 | epot = -21.0360042320961 | etot = -17.4772988380352 -551000 ekin = 2.06223281194893 | erot = 1.82140531055406 | epot = -21.10997931596 | etot = -17.226341193457 -552000 ekin = 2.19995559126134 | erot = 1.93328987912251 | epot = -21.1805106953399 | etot = -17.0472652249561 -553000 ekin = 2.16476612655663 | erot = 2.18848299832304 | epot = -21.2339007238649 | etot = -16.8806515989852 -554000 ekin = 2.19253395809327 | erot = 1.99269602147233 | epot = -21.3216202633274 | etot = -17.1363902837618 -555000 ekin = 2.30423346281242 | erot = 1.75126691279982 | epot = -21.4340368938555 | etot = -17.3785365182433 -556000 ekin = 2.45212673301272 | erot = 2.39109930640492 | epot = -21.5725172133448 | etot = -16.7292911739272 -557000 ekin = 2.55511582944017 | erot = 2.60632466872841 | epot = -21.7241981903448 | etot = -16.5627576921762 -558000 ekin = 2.67318624692484 | erot = 2.43046608161984 | epot = -21.8811108747503 | etot = -16.7774585462056 -559000 ekin = 2.79102973560968 | erot = 2.67538733153562 | epot = -22.037855387448 | etot = -16.5714383203027 -560000 ekin = 2.9183792158121 | erot = 2.68572428538362 | epot = -22.1492797858931 | etot = -16.5451762846974 -561000 ekin = 2.81692468047697 | erot = 2.70423444900948 | epot = -22.216487219322 | etot = -16.6953280898356 -562000 ekin = 2.76503975841347 | erot = 2.53761848613789 | epot = -22.2442970633447 | etot = -16.9416388187934 -563000 ekin = 2.65825040724883 | erot = 2.71023439088357 | epot = -22.243221823098 | etot = -16.8747370249656 -564000 ekin = 2.64808423454302 | erot = 2.7031533075073 | epot = -22.2101649946185 | etot = -16.8589274525682 -565000 ekin = 2.56520347515872 | erot = 2.51222337320364 | epot = -22.1609166692024 | etot = -17.08348982084 -566000 ekin = 2.49797853328213 | erot = 1.95572936802152 | epot = -22.1122925054564 | etot = -17.6585846041527 -567000 ekin = 2.54792607074833 | erot = 1.85729033385336 | epot = -22.0797419433029 | etot = -17.6745255387012 -568000 ekin = 2.60591444007081 | erot = 1.83755900710587 | epot = -22.0644073196267 | etot = -17.6209338724501 -569000 ekin = 2.62362305667703 | erot = 2.09101698674206 | epot = -22.0262950849346 | etot = -17.3116550415156 -570000 ekin = 2.59966130338224 | erot = 1.8528357789039 | epot = -21.9852976772882 | etot = -17.5328005950021 -571000 ekin = 2.57696065480236 | erot = 2.10053443453254 | epot = -21.9714910967201 | etot = -17.2939960073852 -572000 ekin = 2.6199221152626 | erot = 2.3592960436722 | epot = -21.9659339101478 | etot = -16.986715751213 -573000 ekin = 2.80765379250703 | erot = 2.64066236878634 | epot = -21.9992362601246 | etot = -16.5509200988312 -574000 ekin = 2.77886407527571 | erot = 2.38672398638113 | epot = -22.0653999532901 | etot = -16.8998118916333 -575000 ekin = 2.68662185812297 | erot = 2.33286464853949 | epot = -22.1404382955663 | etot = -17.1209517889038 -576000 ekin = 2.71580008212145 | erot = 2.47248086928771 | epot = -22.2173146829094 | etot = -17.0290337315003 -577000 ekin = 2.7302158927818 | erot = 2.52068341312541 | epot = -22.2907564203192 | etot = -17.039857114412 -578000 ekin = 2.73054357573016 | erot = 2.55784953441613 | epot = -22.3560478485211 | etot = -17.0676547383748 -579000 ekin = 2.66821624836572 | erot = 2.41812757787305 | epot = -22.3944025993856 | etot = -17.3080587731468 -580000 ekin = 2.67666651361969 | erot = 2.37337561149781 | epot = -22.397039042447 | etot = -17.3469969173295 -581000 ekin = 2.50777332809615 | erot = 2.18045458374933 | epot = -22.3739113390257 | etot = -17.6856834271802 -582000 ekin = 2.40279105318935 | erot = 1.89859122534185 | epot = -22.3216073421081 | etot = -18.0202250635769 -583000 ekin = 2.31269263220149 | erot = 1.73074513088278 | epot = -22.2573140454874 | etot = -18.2138762824031 -584000 ekin = 2.21239433549753 | erot = 1.75290221167389 | epot = -22.2111149411394 | etot = -18.245818393968 -585000 ekin = 2.15356855038317 | erot = 1.75180079977016 | epot = -22.229356241441 | etot = -18.3239868912877 -586000 ekin = 2.10262413841983 | erot = 1.85113983993476 | epot = -22.2792098403955 | etot = -18.3254458620409 -587000 ekin = 2.13288374468826 | erot = 2.20890667221802 | epot = -22.3055082909211 | etot = -17.9637178740148 -588000 ekin = 2.14862689118336 | erot = 2.25138259268979 | epot = -22.2976262267036 | etot = -17.8976167428305 -589000 ekin = 2.04435421027859 | erot = 2.19255127415926 | epot = -22.2575972691454 | etot = -18.0206917847075 -590000 ekin = 1.97499579795968 | erot = 2.18955821954235 | epot = -22.1946880982516 | etot = -18.0301340807496 -591000 ekin = 1.91372986676051 | erot = 2.00143608804042 | epot = -22.0969708781104 | etot = -18.1818049233094 -592000 ekin = 1.90759584087294 | erot = 1.75955547353146 | epot = -22.0003759984159 | etot = -18.3332246840115 -593000 ekin = 1.85491418079517 | erot = 1.82471441354122 | epot = -21.8971191196321 | etot = -18.2174905252957 -594000 ekin = 1.80279616325907 | erot = 1.89197043010803 | epot = -21.7918103226298 | etot = -18.0970437292627 -595000 ekin = 1.73140057218467 | erot = 1.88940188632509 | epot = -21.6714819005053 | etot = -18.0506794419956 -596000 ekin = 1.66362739557022 | erot = 2.08459374164569 | epot = -21.5484728514112 | etot = -17.8002517141953 -597000 ekin = 1.58837419642024 | erot = 2.25218931046815 | epot = -21.4300614484294 | etot = -17.589497941541 -598000 ekin = 1.51530311364937 | erot = 2.10564447814208 | epot = -21.3454884805721 | etot = -17.7245408887807 -599000 ekin = 1.51205618459762 | erot = 2.59561573346759 | epot = -21.3001794349542 | etot = -17.192507516889 -600000 ekin = 1.42420860787937 | erot = 2.66872977571286 | epot = -21.2831261175835 | etot = -17.1901877339913 -601000 ekin = 1.41614052584482 | erot = 2.71409841098203 | epot = -21.2819425817443 | etot = -17.1517036449175 -602000 ekin = 1.39716919100115 | erot = 2.88098133874131 | epot = -21.2738817162066 | etot = -16.9957311864642 -603000 ekin = 1.35362959397705 | erot = 2.47699104027329 | epot = -21.2686606294832 | etot = -17.4380399952329 -604000 ekin = 1.30109941785313 | erot = 2.37915588297075 | epot = -21.2782162294354 | etot = -17.5979609286115 -605000 ekin = 1.33474102107266 | erot = 2.45818083278442 | epot = -21.3160026412609 | etot = -17.5230807874038 -606000 ekin = 1.29920725195382 | erot = 2.42086336903897 | epot = -21.3751929493918 | etot = -17.655122328399 -607000 ekin = 1.23411371003043 | erot = 2.51322970316868 | epot = -21.4519931649193 | etot = -17.7046497517202 -608000 ekin = 1.22186321044676 | erot = 2.5311041555214 | epot = -21.5178918639285 | etot = -17.7649244979604 -609000 ekin = 1.29545020421435 | erot = 2.63039876861612 | epot = -21.5664820555065 | etot = -17.6406330826761 -610000 ekin = 1.32833269788911 | erot = 2.69742481429433 | epot = -21.6042752567674 | etot = -17.5785177445839 -611000 ekin = 1.37555485576615 | erot = 2.44250786358881 | epot = -21.6325158720208 | etot = -17.8144531526659 -612000 ekin = 1.43492266332471 | erot = 2.48338158304032 | epot = -21.6301768868774 | etot = -17.7118726405124 -613000 ekin = 1.45874940730907 | erot = 2.24888080699412 | epot = -21.6206823260948 | etot = -17.9130521117916 -614000 ekin = 1.55936377690334 | erot = 2.20987492911103 | epot = -21.5983529263265 | etot = -17.8291142203122 -615000 ekin = 1.65618793567257 | erot = 2.06571861106629 | epot = -21.5839674847187 | etot = -17.8620609379798 -616000 ekin = 1.69323202132181 | erot = 2.4207923919525 | epot = -21.5767246732272 | etot = -17.4627002599529 -617000 ekin = 1.68010177617046 | erot = 2.37299975949563 | epot = -21.5796207721198 | etot = -17.5265192364537 -618000 ekin = 1.82463445029578 | erot = 2.21376210856707 | epot = -21.5858855133937 | etot = -17.5474889545309 -619000 ekin = 1.82457061205234 | erot = 2.1371769710369 | epot = -21.608601217417 | etot = -17.6468536343277 -620000 ekin = 1.90243298129558 | erot = 2.02639928769549 | epot = -21.6453403015349 | etot = -17.7165080325438 -621000 ekin = 2.0007105481323 | erot = 2.00740169333777 | epot = -21.6932983622015 | etot = -17.6851861207314 -622000 ekin = 2.06294983283403 | erot = 2.33338027747366 | epot = -21.747610545892 | etot = -17.3512804355843 -623000 ekin = 2.16886474013683 | erot = 2.34052136367666 | epot = -21.8030581053771 | etot = -17.2936720015636 -624000 ekin = 2.27472643943783 | erot = 2.06709867004471 | epot = -21.8339575931653 | etot = -17.4921324836828 -625000 ekin = 2.44743468020662 | erot = 1.92194449605304 | epot = -21.8528539423019 | etot = -17.4834747660422 -626000 ekin = 2.6254852196294 | erot = 1.89145499927505 | epot = -21.8798709040072 | etot = -17.3629306851027 -627000 ekin = 2.68150434400643 | erot = 2.0842888332754 | epot = -21.9107134797365 | etot = -17.1449203024547 -628000 ekin = 2.74903675678073 | erot = 1.99441751232753 | epot = -21.9473456387959 | etot = -17.2038913696877 -629000 ekin = 2.86146526790743 | erot = 1.88649666651194 | epot = -21.9845526009193 | etot = -17.2365906664999 -630000 ekin = 2.97219747359781 | erot = 1.94159826713921 | epot = -21.9956245597357 | etot = -17.0818288189987 -631000 ekin = 3.02655709138838 | erot = 1.98612431446979 | epot = -21.9867324807638 | etot = -16.9740510749056 -632000 ekin = 2.89242823961396 | erot = 2.07813215947651 | epot = -21.9871217882287 | etot = -17.0165613891382 -633000 ekin = 2.89559354591988 | erot = 2.04782477805542 | epot = -21.9766614082668 | etot = -17.0332430842915 -634000 ekin = 2.83247679377595 | erot = 2.13051755362208 | epot = -21.9597388170748 | etot = -16.9967444696767 -635000 ekin = 2.63710074800464 | erot = 2.23426349035993 | epot = -21.9715274348462 | etot = -17.1001631964816 -636000 ekin = 2.58412863450159 | erot = 2.48166310505774 | epot = -21.9758376025019 | etot = -16.9100458629426 -637000 ekin = 2.48413021154122 | erot = 3.05163678747143 | epot = -21.9559270975241 | etot = -16.4201600985115 -638000 ekin = 2.41845843253208 | erot = 3.18487359706662 | epot = -21.9218182691583 | etot = -16.3184862395596 -639000 ekin = 2.41474442997057 | erot = 3.07946799577796 | epot = -21.8601538104457 | etot = -16.3659413846972 -640000 ekin = 2.43888704755838 | erot = 3.19916726587376 | epot = -21.773260571449 | etot = -16.1352062580169 -641000 ekin = 2.33318464269148 | erot = 3.52964988306967 | epot = -21.6751385521709 | etot = -15.8123040264097 -642000 ekin = 2.29269127471833 | erot = 3.21459747812113 | epot = -21.5762475219901 | etot = -16.0689587691506 -643000 ekin = 2.2000927150324 | erot = 3.27121474420553 | epot = -21.4712567460628 | etot = -15.9999492868249 -644000 ekin = 2.12761393014637 | erot = 3.26891111731326 | epot = -21.3483627077497 | etot = -15.9518376602901 -645000 ekin = 2.14283359918393 | erot = 3.15969008283745 | epot = -21.2132518657603 | etot = -15.9107281837389 -646000 ekin = 2.06396314958936 | erot = 3.0937199947276 | epot = -21.1127434027894 | etot = -15.9550602584725 -647000 ekin = 2.09494506011006 | erot = 3.01853693183347 | epot = -21.0393545332665 | etot = -15.925872541323 -648000 ekin = 2.04196638106979 | erot = 2.9235470200276 | epot = -20.9985594175429 | etot = -16.0330460164456 -649000 ekin = 2.12312778485914 | erot = 2.76395475216335 | epot = -20.9701414537495 | etot = -16.083058916727 -650000 ekin = 2.10015809243625 | erot = 2.49008137666259 | epot = -20.9856777615303 | etot = -16.3954382924315 -651000 ekin = 2.17042975668772 | erot = 2.82094735385287 | epot = -21.0172459830262 | etot = -16.0258688724856 -652000 ekin = 2.09384051310247 | erot = 2.85582968797875 | epot = -21.0193054655956 | etot = -16.0696352645143 -653000 ekin = 2.04333185286073 | erot = 2.7789078304003 | epot = -21.0137769463715 | etot = -16.1915372631105 -654000 ekin = 2.08939824491288 | erot = 2.64655974106803 | epot = -20.9895202496122 | etot = -16.2535622636313 -655000 ekin = 2.04966047424265 | erot = 2.69502096883418 | epot = -20.9377501246659 | etot = -16.1930686815891 -656000 ekin = 2.01275055755516 | erot = 2.7954688131256 | epot = -20.8915125736499 | etot = -16.0832932029691 -657000 ekin = 2.03431712568968 | erot = 2.53773887631559 | epot = -20.8578047692318 | etot = -16.2857487672265 -658000 ekin = 2.0673538576767 | erot = 2.66675755014629 | epot = -20.8663643114319 | etot = -16.1322529036089 -659000 ekin = 2.06847583306457 | erot = 2.50326478566289 | epot = -20.8825165023748 | etot = -16.3107758836473 -660000 ekin = 2.07870932959682 | erot = 2.81447557231104 | epot = -20.9216042516442 | etot = -16.0284193497364 -661000 ekin = 2.19772022528386 | erot = 2.70676732599789 | epot = -20.955272489221 | etot = -16.0507849379392 -662000 ekin = 2.25232628384276 | erot = 2.75397596508084 | epot = -20.9799482828289 | etot = -15.9736460339053 -663000 ekin = 2.34038951099369 | erot = 2.81430750752421 | epot = -21.0068651854286 | etot = -15.8521681669107 -664000 ekin = 2.44930976235134 | erot = 2.91832446463371 | epot = -21.0209243921204 | etot = -15.6532901651354 -665000 ekin = 2.62422537382033 | erot = 3.05929629192749 | epot = -21.0148549044021 | etot = -15.3313332386542 -666000 ekin = 2.67000607831501 | erot = 3.11170707620175 | epot = -20.9818079036879 | etot = -15.2000947491711 -667000 ekin = 2.646914655505 | erot = 2.74197391498658 | epot = -20.9087124741424 | etot = -15.5198239036508 -668000 ekin = 2.62658511176452 | erot = 2.52395435462692 | epot = -20.7862996323554 | etot = -15.635760165964 -669000 ekin = 2.54613084896613 | erot = 2.35938084583991 | epot = -20.6443137124924 | etot = -15.7388020176863 -670000 ekin = 2.43931260869843 | erot = 2.38690789091365 | epot = -20.4714500069456 | etot = -15.6452295073335 -671000 ekin = 2.36289981273396 | erot = 2.15959347634236 | epot = -20.2658276701866 | etot = -15.7433343811103 -672000 ekin = 2.29106022746054 | erot = 2.06640999933942 | epot = -20.0256672427845 | etot = -15.6681970159846 -673000 ekin = 2.10231422621899 | erot = 1.9981861779267 | epot = -19.7891832406051 | etot = -15.6886828364594 -674000 ekin = 1.99734939649462 | erot = 1.85664304782852 | epot = -19.5650277424018 | etot = -15.7110352980787 -675000 ekin = 1.90857669053573 | erot = 1.65889203440048 | epot = -19.3811887348954 | etot = -15.8137200099592 -676000 ekin = 1.77298099338112 | erot = 1.83094376160153 | epot = -19.2510356435192 | etot = -15.6471108885365 -677000 ekin = 1.63736904978638 | erot = 1.99281479568097 | epot = -19.1448234704469 | etot = -15.5146396249795 -678000 ekin = 1.63864208730587 | erot = 2.08161035578926 | epot = -19.1055006884084 | etot = -15.3852482453133 -679000 ekin = 1.5528275154202 | erot = 2.3521751505234 | epot = -19.1160594043142 | etot = -15.2110567383706 -680000 ekin = 1.55994958081146 | erot = 2.581332640496 | epot = -19.1875667436096 | etot = -15.0462845223021 -681000 ekin = 1.47247027591493 | erot = 2.65144156511814 | epot = -19.2708019300332 | etot = -15.1468900890001 -682000 ekin = 1.5050631291314 | erot = 2.58308917381125 | epot = -19.376855112331 | etot = -15.2887028093883 -683000 ekin = 1.58124836058866 | erot = 2.16095218888017 | epot = -19.4911476852364 | etot = -15.7489471357676 -684000 ekin = 1.60010059600002 | erot = 2.67440743177681 | epot = -19.6181338883197 | etot = -15.3436258605429 -685000 ekin = 1.74893549928195 | erot = 2.6245807347796 | epot = -19.7359660896836 | etot = -15.362449855622 -686000 ekin = 1.76162153341746 | erot = 2.25978530691208 | epot = -19.8541116154906 | etot = -15.8327047751611 -687000 ekin = 1.82619229946474 | erot = 2.29432044590946 | epot = -19.9622292318976 | etot = -15.8417164865234 -688000 ekin = 1.86359828413875 | erot = 2.16944371769556 | epot = -20.0476865748926 | etot = -16.0146445730583 -689000 ekin = 1.93393905859066 | erot = 2.35498206852848 | epot = -20.1007195797137 | etot = -15.8117984525945 -690000 ekin = 1.97584813479927 | erot = 2.24522756497964 | epot = -20.1288568750727 | etot = -15.9077811752937 -691000 ekin = 1.98048868486388 | erot = 2.14627975778132 | epot = -20.1381110985234 | etot = -16.0113426558782 -692000 ekin = 2.07313460019169 | erot = 1.9800884819351 | epot = -20.1378652364601 | etot = -16.0846421543333 -693000 ekin = 2.19190306917338 | erot = 1.58910242480116 | epot = -20.1350957523476 | etot = -16.354090258373 -694000 ekin = 2.32090880385012 | erot = 1.61295927134746 | epot = -20.1314162689194 | etot = -16.1975481937218 -695000 ekin = 2.36874640002722 | erot = 1.59056066666412 | epot = -20.1380145179387 | etot = -16.1787074512473 -696000 ekin = 2.44650937280268 | erot = 1.81535925455471 | epot = -20.1652369679569 | etot = -15.9033683405995 -697000 ekin = 2.51545709816391 | erot = 1.68826010240614 | epot = -20.2135933592978 | etot = -16.0098761587277 -698000 ekin = 2.62928708586012 | erot = 1.96628199836561 | epot = -20.2928804390014 | etot = -15.6973113547757 -699000 ekin = 2.71719696170785 | erot = 2.26885524041395 | epot = -20.3980545329773 | etot = -15.4120023308555 -700000 ekin = 2.87208259001893 | erot = 2.42835298004853 | epot = -20.5178291857199 | etot = -15.2173936156525 -701000 ekin = 2.9590025941786 | erot = 2.35931389631763 | epot = -20.6419240268714 | etot = -15.3236075363752 -702000 ekin = 3.02090269085831 | erot = 2.15074914986673 | epot = -20.7704027073323 | etot = -15.5987508666073 -703000 ekin = 2.97785017762421 | erot = 2.21426045315814 | epot = -20.8971176595447 | etot = -15.7050070287624 -704000 ekin = 2.95736377946439 | erot = 2.20998660273223 | epot = -21.0054958631765 | etot = -15.8381454809799 -705000 ekin = 2.86750561874093 | erot = 2.27820994963668 | epot = -21.0805981580102 | etot = -15.9348825896326 -706000 ekin = 2.78753231022087 | erot = 2.27865200108174 | epot = -21.1291811901197 | etot = -16.0629968788171 -707000 ekin = 2.8221544757383 | erot = 2.35221981249493 | epot = -21.1609961465456 | etot = -15.9866218583124 -708000 ekin = 2.82884823815726 | erot = 2.35861511414888 | epot = -21.1686473578681 | etot = -15.981184005562 -709000 ekin = 2.83366981825964 | erot = 2.36573692196793 | epot = -21.1360090124618 | etot = -15.9366022722343 -710000 ekin = 2.82063152616528 | erot = 2.46614987505483 | epot = -21.084135790447 | etot = -15.7973543892268 -711000 ekin = 2.86012277832215 | erot = 2.45669685378257 | epot = -21.0284124029734 | etot = -15.7115927708687 -712000 ekin = 2.8390063227991 | erot = 2.58641728570271 | epot = -20.9774953745403 | etot = -15.5520717660385 -713000 ekin = 2.81285265683925 | erot = 2.77009227835482 | epot = -20.9479708753284 | etot = -15.3650259401343 -714000 ekin = 2.79476769474643 | erot = 2.56608145301021 | epot = -20.9660227808507 | etot = -15.6051736330941 -715000 ekin = 2.88214044419472 | erot = 2.35359704421368 | epot = -21.0023890888566 | etot = -15.7666516004482 -716000 ekin = 2.80624441075242 | erot = 2.44602402366733 | epot = -21.064339930078 | etot = -15.8120714956583 -717000 ekin = 2.83593496475382 | erot = 1.92271233473076 | epot = -21.1419339045501 | etot = -16.3832866050655 -718000 ekin = 3.04347220736757 | erot = 2.09664480466669 | epot = -21.2307953497154 | etot = -16.0906783376812 -719000 ekin = 3.12566385858553 | erot = 1.94969815384692 | epot = -21.3369127599923 | etot = -16.2615507475599 -720000 ekin = 3.09860713118153 | erot = 1.90387725838985 | epot = -21.4309432046991 | etot = -16.4284588151277 -721000 ekin = 3.12993031147993 | erot = 1.75974471708504 | epot = -21.493414783552 | etot = -16.6037397549871 -722000 ekin = 3.20199415669038 | erot = 1.70619449649603 | epot = -21.5365621621193 | etot = -16.6283735089329 -723000 ekin = 3.2399616527217 | erot = 1.89914229033975 | epot = -21.5885170205206 | etot = -16.4494130774592 -724000 ekin = 3.23853046611197 | erot = 2.03882621849445 | epot = -21.6296558315722 | etot = -16.3522991469658 -725000 ekin = 3.28185949262397 | erot = 2.3703066317188 | epot = -21.6824484616651 | etot = -16.0302823373224 -726000 ekin = 3.25580607632146 | erot = 2.39086109621911 | epot = -21.717756538354 | etot = -16.0710893658134 -727000 ekin = 3.1980522899894 | erot = 2.32087178780801 | epot = -21.7371075347418 | etot = -16.2181834569444 -728000 ekin = 3.15990197080378 | erot = 2.25349819703047 | epot = -21.7242195216855 | etot = -16.3108193538513 -729000 ekin = 3.1567654024144 | erot = 2.43628064604815 | epot = -21.6874540329219 | etot = -16.0944079844593 -730000 ekin = 3.09116846008049 | erot = 2.25419507427888 | epot = -21.6463691748061 | etot = -16.3010056404467 -731000 ekin = 3.13482605258299 | erot = 2.37233499175372 | epot = -21.6178854848953 | etot = -16.1107244405586 -732000 ekin = 2.99746260909709 | erot = 2.05794797450101 | epot = -21.6100718510639 | etot = -16.5546612674658 -733000 ekin = 2.96980729498492 | erot = 2.41656769534058 | epot = -21.6212858194822 | etot = -16.2349108291567 -734000 ekin = 2.95805172881175 | erot = 2.41106090291006 | epot = -21.6442325736442 | etot = -16.2751199419224 -735000 ekin = 2.9891264560767 | erot = 2.56433748906662 | epot = -21.6552350758765 | etot = -16.1017711307332 -736000 ekin = 2.98402840956487 | erot = 2.50919943020275 | epot = -21.6382057820194 | etot = -16.1449779422518 -737000 ekin = 2.93444255324145 | erot = 2.46509691619813 | epot = -21.606907547211 | etot = -16.2073680777714 -738000 ekin = 2.92304716734017 | erot = 2.3908682646107 | epot = -21.5785523296152 | etot = -16.2646368976643 -739000 ekin = 2.87558559566485 | erot = 2.33418319756081 | epot = -21.5767003124475 | etot = -16.3669315192218 -740000 ekin = 2.83334180172253 | erot = 1.96595420169415 | epot = -21.5790601467372 | etot = -16.7797641433205 -741000 ekin = 2.90514747722405 | erot = 1.9006428025971 | epot = -21.5882717938206 | etot = -16.7824815139994 -742000 ekin = 2.94949674447573 | erot = 2.1048120766183 | epot = -21.6073581142244 | etot = -16.5530492931303 -743000 ekin = 3.04809185048074 | erot = 2.29122955891137 | epot = -21.621784420587 | etot = -16.2824630111949 -744000 ekin = 2.98636530702449 | erot = 2.18551221916311 | epot = -21.6006673772006 | etot = -16.428789851013 -745000 ekin = 2.92324621087507 | erot = 2.67370319519972 | epot = -21.5479250866168 | etot = -15.950975680542 -746000 ekin = 2.81108840832449 | erot = 2.60039332109235 | epot = -21.4880495112526 | etot = -16.0765677818358 -747000 ekin = 2.67991382739574 | erot = 2.55252994490165 | epot = -21.4304230755336 | etot = -16.1979793032362 -748000 ekin = 2.53045428101843 | erot = 2.2495073629404 | epot = -21.3737230667376 | etot = -16.5937614227788 -749000 ekin = 2.4521893183738 | erot = 2.14663919598189 | epot = -21.3068166295675 | etot = -16.7079881152118 -750000 ekin = 2.43997409031382 | erot = 2.12137765598068 | epot = -21.2605139231808 | etot = -16.6991621768863 -751000 ekin = 2.39722500832658 | erot = 1.84714049259511 | epot = -21.224520454873 | etot = -16.9801549539513 -752000 ekin = 2.37942582094574 | erot = 1.94578907645454 | epot = -21.2018614145335 | etot = -16.8766465171332 -753000 ekin = 2.28406990648596 | erot = 2.197225255846 | epot = -21.2075024607037 | etot = -16.7262072983717 -754000 ekin = 2.17408286982644 | erot = 2.09839079215051 | epot = -21.2133775747239 | etot = -16.940903912747 -755000 ekin = 2.20136426888663 | erot = 2.2406707957933 | epot = -21.2335060459118 | etot = -16.7914709812319 -756000 ekin = 2.1284426091314 | erot = 2.75005545693648 | epot = -21.2581599852216 | etot = -16.3796619191537 -757000 ekin = 2.25743819675579 | erot = 2.52018349756316 | epot = -21.2980084121414 | etot = -16.5203867178225 -758000 ekin = 2.27601870393359 | erot = 2.5755921466063 | epot = -21.3386893542482 | etot = -16.4870785037083 -759000 ekin = 2.36164379748129 | erot = 2.34149147167517 | epot = -21.3861537164023 | etot = -16.6830184472459 -760000 ekin = 2.46751181779574 | erot = 2.29440108117585 | epot = -21.4502954100428 | etot = -16.6883825110713 -761000 ekin = 2.56117979243454 | erot = 2.28528133130908 | epot = -21.5440902713619 | etot = -16.6976291476183 -762000 ekin = 2.73403817269076 | erot = 2.05037676089394 | epot = -21.6655284682356 | etot = -16.881113534651 -763000 ekin = 2.89028863280026 | erot = 1.96997057412364 | epot = -21.7985105959422 | etot = -16.9382513890183 -764000 ekin = 3.07961097461013 | erot = 1.90337686517649 | epot = -21.9231959994997 | etot = -16.9402081597131 -765000 ekin = 3.10823123780442 | erot = 1.87663540264887 | epot = -22.0019892323023 | etot = -17.017122591849 -766000 ekin = 3.06909048295622 | erot = 2.19611166095449 | epot = -22.0456827970015 | etot = -16.7804806530908 -767000 ekin = 2.95314668625032 | erot = 2.25238187251628 | epot = -22.0265415483729 | etot = -16.8210129896063 -768000 ekin = 2.82146820632435 | erot = 2.14933629194888 | epot = -21.9729916913491 | etot = -17.0021871930759 -769000 ekin = 2.77603784528996 | erot = 1.90506312419816 | epot = -21.892293283993 | etot = -17.2111923145049 -770000 ekin = 2.78938661934792 | erot = 1.68105737595288 | epot = -21.799863534568 | etot = -17.3294195392672 -771000 ekin = 2.69423677840416 | erot = 1.66016415121808 | epot = -21.7233415289995 | etot = -17.3689405993773 -772000 ekin = 2.47513570113015 | erot = 1.55323249560273 | epot = -21.6442608053663 | etot = -17.6158926086334 -773000 ekin = 2.31141180852011 | erot = 1.521177135233 | epot = -21.5669030975225 | etot = -17.7343141537694 -774000 ekin = 2.17520959919718 | erot = 1.42853024205637 | epot = -21.5199609482921 | etot = -17.9162211070385 -775000 ekin = 2.04944703670454 | erot = 1.48494648755665 | epot = -21.528093327263 | etot = -17.9936998030018 -776000 ekin = 1.92108310791733 | erot = 1.66205812928448 | epot = -21.5590874070444 | etot = -17.9759461698426 -777000 ekin = 1.71219857932787 | erot = 1.81255070842967 | epot = -21.5756405048093 | etot = -18.0508912170518 -778000 ekin = 1.64975190369133 | erot = 1.77693127539902 | epot = -21.6017623261212 | etot = -18.1750791470308 -779000 ekin = 1.48106773483733 | erot = 1.73996737730546 | epot = -21.6271500213887 | etot = -18.4061149092459 -780000 ekin = 1.421154751897 | erot = 1.92486733092772 | epot = -21.6544636605777 | etot = -18.308441577753 -781000 ekin = 1.45929388158655 | erot = 2.37782097649985 | epot = -21.6537823170126 | etot = -17.8166674589262 -782000 ekin = 1.41005089049943 | erot = 2.64330507296429 | epot = -21.6242214819651 | etot = -17.5708655185014 -783000 ekin = 1.48665806788364 | erot = 2.2551551458972 | epot = -21.6087091715117 | etot = -17.8668959577309 -784000 ekin = 1.51747380423291 | erot = 1.88850072498565 | epot = -21.5108011603796 | etot = -18.104826631161 -785000 ekin = 1.54947682048269 | erot = 1.86706119579391 | epot = -21.3875221209817 | etot = -17.9709841047051 -786000 ekin = 1.54716158992394 | erot = 1.85630977678419 | epot = -21.2539376526403 | etot = -17.8504662859322 -787000 ekin = 1.62670511458663 | erot = 1.68010954051076 | epot = -21.1236984428165 | etot = -17.8168837877191 -788000 ekin = 1.71061295763359 | erot = 1.48079461940025 | epot = -21.0260161605707 | etot = -17.8346085835368 -789000 ekin = 1.75916840317588 | erot = 1.50945935318381 | epot = -21.0009620101458 | etot = -17.7323342537861 -790000 ekin = 1.8174567271449 | erot = 1.42634706359387 | epot = -20.9943086861151 | etot = -17.7505048953764 -791000 ekin = 1.94362771134128 | erot = 1.56573593007327 | epot = -21.0261698907268 | etot = -17.5168062493123 -792000 ekin = 2.04975276454239 | erot = 1.57988802147767 | epot = -21.0770336678104 | etot = -17.4473928817903 -793000 ekin = 2.17271315800351 | erot = 1.66062406864789 | epot = -21.1162570840036 | etot = -17.2829198573522 -794000 ekin = 2.13334157803654 | erot = 1.76445873405416 | epot = -21.1513206879656 | etot = -17.2535203758749 -795000 ekin = 2.13601408983627 | erot = 1.8111607883192 | epot = -21.1807545548915 | etot = -17.233579676736 -796000 ekin = 2.17221625803756 | erot = 1.84884046113895 | epot = -21.2058704683363 | etot = -17.1848137491598 -797000 ekin = 2.14637210530451 | erot = 2.21749811105555 | epot = -21.2529195044657 | etot = -16.8890492881057 -798000 ekin = 2.1595764262584 | erot = 2.29275394485819 | epot = -21.2708923889551 | etot = -16.8185620178386 -799000 ekin = 2.08753769092936 | erot = 2.48223892350034 | epot = -21.2988770573756 | etot = -16.7291004429459 -800000 ekin = 2.10166063621261 | erot = 2.30451589147721 | epot = -21.3357063804168 | etot = -16.929529852727 -801000 ekin = 1.98982068448267 | erot = 2.31496031357917 | epot = -21.3630439256795 | etot = -17.0582629276177 -802000 ekin = 1.88852653962923 | erot = 2.53585639899759 | epot = -21.4221529007417 | etot = -16.9977699621148 -803000 ekin = 1.864948997027 | erot = 2.51258933602245 | epot = -21.5138216867267 | etot = -17.1362833536772 -804000 ekin = 1.83485043700218 | erot = 2.73777283234846 | epot = -21.6067538814712 | etot = -17.0341306121205 -805000 ekin = 1.89569263744108 | erot = 2.82042555409451 | epot = -21.7141010846681 | etot = -16.9979828931325 -806000 ekin = 2.0359895439272 | erot = 2.98358468485799 | epot = -21.8550274116345 | etot = -16.8354531828493 -807000 ekin = 2.09814069227237 | erot = 2.81323193536483 | epot = -21.982732578034 | etot = -17.0713599503968 -808000 ekin = 2.11462770272961 | erot = 2.49693470536654 | epot = -22.0688650799844 | etot = -17.4573026718882 -809000 ekin = 2.13890385092021 | erot = 2.65117639911353 | epot = -22.1082573604103 | etot = -17.3181771103766 -810000 ekin = 2.15577455258838 | erot = 2.56739189056116 | epot = -22.0870651879662 | etot = -17.3638987448167 -811000 ekin = 2.17521477004717 | erot = 2.59273676449839 | epot = -22.0068576171896 | etot = -17.2389060826441 -812000 ekin = 2.21382110826674 | erot = 2.28331903732698 | epot = -21.9221481456803 | etot = -17.4250080000866 -813000 ekin = 2.23606377538011 | erot = 2.06676286322574 | epot = -21.8452254459267 | etot = -17.5423988073208 -814000 ekin = 2.31218669650381 | erot = 2.21982956647001 | epot = -21.7734705593994 | etot = -17.2414542964256 -815000 ekin = 2.26166132057918 | erot = 2.05343829873186 | epot = -21.7104605671137 | etot = -17.3953609478027 -816000 ekin = 2.29922240841952 | erot = 1.78921729996983 | epot = -21.673177295008 | etot = -17.5847375866187 -817000 ekin = 2.2854665071831 | erot = 1.7599434175785 | epot = -21.6545632782239 | etot = -17.6091533534623 -818000 ekin = 2.21513678285481 | erot = 1.78656435337603 | epot = -21.6636032884049 | etot = -17.6619021521741 -819000 ekin = 2.27391440988989 | erot = 1.82930333148455 | epot = -21.7137466609637 | etot = -17.6105289195893 -820000 ekin = 2.24282091294454 | erot = 1.73998445300775 | epot = -21.8023021191166 | etot = -17.8194967531643 -821000 ekin = 2.19192382316403 | erot = 2.0989386313738 | epot = -21.9355239556901 | etot = -17.6446615011523 -822000 ekin = 2.231078749125 | erot = 2.41397800350102 | epot = -22.0937718271944 | etot = -17.4487150745684 -823000 ekin = 2.18728871634505 | erot = 2.89300153500215 | epot = -22.2549565567124 | etot = -17.1746663053652 -824000 ekin = 2.09269007791821 | erot = 3.32774437375283 | epot = -22.4116674984377 | etot = -16.9912330467666 -825000 ekin = 2.02686183028597 | erot = 3.16127293746735 | epot = -22.5058824787882 | etot = -17.3177477110349 -826000 ekin = 2.03054435558016 | erot = 3.10016450783391 | epot = -22.5168374475926 | etot = -17.3861285841785 -827000 ekin = 2.0145241039294 | erot = 2.84123064216301 | epot = -22.4710810828114 | etot = -17.615326336719 -828000 ekin = 1.90238312904223 | erot = 2.71042154497583 | epot = -22.3794911074955 | etot = -17.7666864334774 -829000 ekin = 1.90418220366947 | erot = 2.69477669052598 | epot = -22.2643157201658 | etot = -17.6653568259704 -830000 ekin = 1.81997341684319 | erot = 2.5447850574763 | epot = -22.1272898430371 | etot = -17.7625313687176 -831000 ekin = 1.83168283006275 | erot = 2.11677888813413 | epot = -22.0163067804204 | etot = -18.0678450622236 -832000 ekin = 1.95186197623527 | erot = 2.17410981396393 | epot = -21.9377902835798 | etot = -17.8118184933806 -833000 ekin = 2.02730820338456 | erot = 1.91567543746849 | epot = -21.8853858637296 | etot = -17.9424022228766 -834000 ekin = 2.14966587630706 | erot = 1.87948738398703 | epot = -21.8918169629541 | etot = -17.8626637026601 -835000 ekin = 2.11991706021007 | erot = 1.80545414551881 | epot = -21.9417230794068 | etot = -18.016351873678 -836000 ekin = 2.16450787990255 | erot = 1.56947066595273 | epot = -22.0176370617292 | etot = -18.2836585158739 -837000 ekin = 2.22942308740213 | erot = 1.72466381535966 | epot = -22.0834662658142 | etot = -18.1293793630524 -838000 ekin = 2.33805060269866 | erot = 2.18496998632888 | epot = -22.1577664107317 | etot = -17.6347458217042 -839000 ekin = 2.4577627051558 | erot = 2.34137207492887 | epot = -22.2345011792195 | etot = -17.4353663991348 -840000 ekin = 2.4408859701061 | erot = 2.20193516257624 | epot = -22.3102615213262 | etot = -17.6674403886438 -841000 ekin = 2.52217561151239 | erot = 2.11119786335641 | epot = -22.4106870083823 | etot = -17.7773135335135 -842000 ekin = 2.53177717032708 | erot = 2.03329546380491 | epot = -22.5051884058713 | etot = -17.9401157717393 -843000 ekin = 2.46981084627163 | erot = 2.26208096486898 | epot = -22.6073969437417 | etot = -17.8755051326011 -844000 ekin = 2.53343392638537 | erot = 2.26231111168032 | epot = -22.6930988517866 | etot = -17.8973538137209 -845000 ekin = 2.55237006837693 | erot = 2.51402635295012 | epot = -22.7449813491075 | etot = -17.6785849277805 -846000 ekin = 2.43591378572747 | erot = 2.18244993014987 | epot = -22.7598171984303 | etot = -18.1414534825529 -847000 ekin = 2.47489280739527 | erot = 2.44850012169225 | epot = -22.7352494455244 | etot = -17.8118565164369 -848000 ekin = 2.56433574545226 | erot = 2.34872816436964 | epot = -22.6736999531278 | etot = -17.7606360433059 -849000 ekin = 2.59586448024853 | erot = 2.2652949780479 | epot = -22.5710185702837 | etot = -17.7098591119873 -850000 ekin = 2.49039613324366 | erot = 2.08374957064521 | epot = -22.4628543871474 | etot = -17.8887086832586 -851000 ekin = 2.48848828005073 | erot = 2.1504397370545 | epot = -22.3616397400165 | etot = -17.7227117229112 -852000 ekin = 2.50477194373625 | erot = 2.31551148311429 | epot = -22.2794107361279 | etot = -17.4591273092774 -853000 ekin = 2.48988722576781 | erot = 2.37905944195178 | epot = -22.2174467488413 | etot = -17.3485000811217 -854000 ekin = 2.48068473577069 | erot = 2.18215338513721 | epot = -22.1954265386904 | etot = -17.5325884177825 -855000 ekin = 2.36041825080301 | erot = 2.14907471345967 | epot = -22.229814016814 | etot = -17.7203210525513 -856000 ekin = 2.41735820368112 | erot = 2.28663399372954 | epot = -22.3010603003025 | etot = -17.5970681028918 -857000 ekin = 2.30380534498035 | erot = 2.28079843394969 | epot = -22.3899957816153 | etot = -17.8053920026852 -858000 ekin = 2.32374915951128 | erot = 2.52586913415202 | epot = -22.4777730735044 | etot = -17.6281547798411 -859000 ekin = 2.36194825640362 | erot = 2.27489572175793 | epot = -22.5497050266214 | etot = -17.9128610484599 -860000 ekin = 2.29676205732791 | erot = 2.83889891466404 | epot = -22.6025698957187 | etot = -17.4669089237267 -861000 ekin = 2.2116102131386 | erot = 2.99481322410894 | epot = -22.629924563885 | etot = -17.4235011266375 -862000 ekin = 2.2183818372621 | erot = 3.2500051060616 | epot = -22.6168976032126 | etot = -17.1485106598888 -863000 ekin = 2.13571465170696 | erot = 3.00165601774444 | epot = -22.5766345837817 | etot = -17.4392639143303 -864000 ekin = 2.17821492819518 | erot = 3.24144192927487 | epot = -22.5094500698139 | etot = -17.0897932123439 -865000 ekin = 2.12870821452427 | erot = 3.22322665201242 | epot = -22.4134082795113 | etot = -17.0614734129746 -866000 ekin = 2.03423896587968 | erot = 2.41447107774416 | epot = -22.3090528921738 | etot = -17.8603428485499 -867000 ekin = 1.97183886889137 | erot = 2.48184160436842 | epot = -22.2021182647476 | etot = -17.7484377914878 -868000 ekin = 1.91308044020404 | erot = 2.24650208042639 | epot = -22.1047137256861 | etot = -17.9451312050556 -869000 ekin = 1.86185635878425 | erot = 2.19298136311335 | epot = -22.0509375705499 | etot = -17.9960998486523 -870000 ekin = 1.75992459606837 | erot = 2.27547409061146 | epot = -22.0117595888703 | etot = -17.9763609021905 -871000 ekin = 1.72178818046697 | erot = 1.96572150785531 | epot = -21.9802199744919 | etot = -18.2927102861696 -872000 ekin = 1.66903556580781 | erot = 1.93794167823874 | epot = -21.9603990023827 | etot = -18.3534217583362 -873000 ekin = 1.64894346626438 | erot = 1.88450940280994 | epot = -21.9681555430983 | etot = -18.434702674024 -874000 ekin = 1.57135406761308 | erot = 1.94741453396443 | epot = -21.9765853859781 | etot = -18.4578167844006 -875000 ekin = 1.59516741268916 | erot = 2.2315729779776 | epot = -21.9920927279222 | etot = -18.1653523372555 -876000 ekin = 1.50206798403357 | erot = 2.57780068625255 | epot = -22.0050475608075 | etot = -17.9251788905214 -877000 ekin = 1.52015373136843 | erot = 2.2843716369875 | epot = -22.0218254393279 | etot = -18.217300070972 -878000 ekin = 1.53387227783115 | erot = 2.27517376879632 | epot = -22.0464155341917 | etot = -18.2373694875642 -879000 ekin = 1.55669077534447 | erot = 2.3756587781102 | epot = -22.062973657109 | etot = -18.1306241036543 -880000 ekin = 1.60508011630073 | erot = 2.26195551636665 | epot = -22.0724613924584 | etot = -18.205425759791 -881000 ekin = 1.6255817800637 | erot = 2.31792675005685 | epot = -22.0658818657201 | etot = -18.1223733355995 -882000 ekin = 1.61449109588179 | erot = 2.44866007965501 | epot = -22.0469024278369 | etot = -17.9837512523001 -883000 ekin = 1.63091904235009 | erot = 2.18398402433298 | epot = -22.0252651066255 | etot = -18.2103620399425 -884000 ekin = 1.69681929338606 | erot = 2.21165212418229 | epot = -21.974538546393 | etot = -18.0660671288247 -885000 ekin = 1.75683241806792 | erot = 2.08331167107024 | epot = -21.8927725348209 | etot = -18.0526284456827 -886000 ekin = 1.75713708681646 | erot = 1.80115910431459 | epot = -21.826515750348 | etot = -18.268219559217 -887000 ekin = 1.84458649763984 | erot = 1.66553699702637 | epot = -21.7661815209402 | etot = -18.256058026274 -888000 ekin = 1.88680036415698 | erot = 1.72065200162268 | epot = -21.7110459690317 | etot = -18.1035936032521 -889000 ekin = 1.92232221960089 | erot = 1.56101057590113 | epot = -21.6536565424971 | etot = -18.1703237469951 -890000 ekin = 2.022841033779 | erot = 1.31029028744447 | epot = -21.5930522300752 | etot = -18.2599209088518 -891000 ekin = 2.02442701619092 | erot = 1.42067034503705 | epot = -21.5472191599557 | etot = -18.1021217987277 -892000 ekin = 2.03626775806652 | erot = 1.66316771076554 | epot = -21.5129190017506 | etot = -17.8134835329186 -893000 ekin = 2.05186124624806 | erot = 1.5752716113925 | epot = -21.4921943128918 | etot = -17.8650614552512 -894000 ekin = 2.09965074001054 | erot = 1.56560345394424 | epot = -21.4743969884815 | etot = -17.8091427945267 -895000 ekin = 2.16252772919142 | erot = 1.54647539834669 | epot = -21.4549689326413 | etot = -17.7459658051031 -896000 ekin = 2.10489706554183 | erot = 1.78263133107129 | epot = -21.4330314423343 | etot = -17.5455030457212 -897000 ekin = 2.15073147494821 | erot = 1.74536300046879 | epot = -21.4239119831847 | etot = -17.5278175077677 -898000 ekin = 2.21697995910577 | erot = 2.0697876586941 | epot = -21.4471718071731 | etot = -17.1604041893732 -899000 ekin = 2.33779396143598 | erot = 2.00733840871183 | epot = -21.4839889813096 | etot = -17.1388566111618 -900000 ekin = 2.41597591914443 | erot = 1.85133754557128 | epot = -21.5274273367608 | etot = -17.2601138720451 -901000 ekin = 2.52644082939946 | erot = 2.19280268194132 | epot = -21.5756266105074 | etot = -16.8563830991666 -902000 ekin = 2.51043073712952 | erot = 1.85686816359505 | epot = -21.6063552107204 | etot = -17.2390563099959 -903000 ekin = 2.6254801850032 | erot = 1.94554509677337 | epot = -21.6466830430368 | etot = -17.0756577612602 -904000 ekin = 2.68604865641952 | erot = 1.82230313014683 | epot = -21.7065646613497 | etot = -17.1982128747834 -905000 ekin = 2.83060251059713 | erot = 2.01697139484873 | epot = -21.7613929111655 | etot = -16.9138190057197 -906000 ekin = 2.94848642766326 | erot = 1.99957930227816 | epot = -21.7999060542926 | etot = -16.8518403243511 -907000 ekin = 2.88672419291329 | erot = 2.19624352905733 | epot = -21.8240702621865 | etot = -16.7411025402159 -908000 ekin = 2.91368680910739 | erot = 2.27525981289754 | epot = -21.8626935205284 | etot = -16.6737468985235 -909000 ekin = 3.0399311133842 | erot = 2.4181338660187 | epot = -21.8797361081397 | etot = -16.4216711287368 -910000 ekin = 3.02111394144684 | erot = 2.25653445757737 | epot = -21.8869501318906 | etot = -16.6093017328664 -911000 ekin = 2.99074440602977 | erot = 2.42571768981063 | epot = -21.8911591932149 | etot = -16.4746970973745 -912000 ekin = 2.9388350389882 | erot = 2.54048734112232 | epot = -21.8943632676177 | etot = -16.4150408875072 -913000 ekin = 2.88155815219754 | erot = 2.43333021308748 | epot = -21.8712405715108 | etot = -16.5563522062257 -914000 ekin = 2.78298688987958 | erot = 2.69976035391025 | epot = -21.8286041753386 | etot = -16.3458569315488 -915000 ekin = 2.7514400944916 | erot = 2.66679831130742 | epot = -21.7506323099744 | etot = -16.3323939041754 -916000 ekin = 2.72328856812533 | erot = 2.53216922557983 | epot = -21.6421731788437 | etot = -16.3867153851385 -917000 ekin = 2.69768821710611 | erot = 2.47439052917339 | epot = -21.5733596386745 | etot = -16.401280892395 -918000 ekin = 2.66995818672158 | erot = 2.09882686301133 | epot = -21.5521619505363 | etot = -16.7833769008034 -919000 ekin = 2.61716147205238 | erot = 2.17918504384224 | epot = -21.5346780530114 | etot = -16.7383315371168 -920000 ekin = 2.4752636050952 | erot = 2.51685127690442 | epot = -21.4991402053986 | etot = -16.507025323399 -921000 ekin = 2.47056876817998 | erot = 2.49255863309435 | epot = -21.4619591744662 | etot = -16.4988317731919 -922000 ekin = 2.58423659960655 | erot = 2.61648914398982 | epot = -21.4156116153633 | etot = -16.2148858717669 -923000 ekin = 2.49375353890865 | erot = 2.67153957254788 | epot = -21.4001146688765 | etot = -16.2348215574199 -924000 ekin = 2.44602138611864 | erot = 2.6849871570182 | epot = -21.4057397221907 | etot = -16.2747311790539 -925000 ekin = 2.40338846624006 | erot = 3.00424602709663 | epot = -21.4434811046204 | etot = -16.0358466112837 -926000 ekin = 2.47488592872435 | erot = 3.17529768125875 | epot = -21.5232565657781 | etot = -15.873072955795 -927000 ekin = 2.40301595960232 | erot = 3.17662851484981 | epot = -21.6300583966372 | etot = -16.050413922185 -928000 ekin = 2.44990005675411 | erot = 3.45632999664445 | epot = -21.7790682902906 | etot = -15.872838236892 -929000 ekin = 2.56646836803309 | erot = 3.14534753938437 | epot = -21.9043533033891 | etot = -16.1925373959717 -930000 ekin = 2.53471244466888 | erot = 3.3457187787957 | epot = -21.9769628203937 | etot = -16.0965315969291 -931000 ekin = 2.50104812028235 | erot = 3.03046410574105 | epot = -22.0056915593073 | etot = -16.4741793332839 -932000 ekin = 2.49568433462376 | erot = 2.88794958693756 | epot = -21.9962407011233 | etot = -16.612606779562 -933000 ekin = 2.38321005751951 | erot = 2.81796519585765 | epot = -21.9635224592426 | etot = -16.7623472058655 -934000 ekin = 2.46317933029144 | erot = 2.48085702084566 | epot = -21.9076116702184 | etot = -16.9635753190813 -935000 ekin = 2.494042694389 | erot = 2.26805014218364 | epot = -21.8352758876529 | etot = -17.0731830510803 -936000 ekin = 2.5430697132387 | erot = 2.27852041735828 | epot = -21.7446317199061 | etot = -16.9230415893091 -937000 ekin = 2.53788333247346 | erot = 2.23194591805574 | epot = -21.6534356613621 | etot = -16.8836064108329 -938000 ekin = 2.56958704064571 | erot = 2.22382492410293 | epot = -21.6129100017685 | etot = -16.8194980370198 -939000 ekin = 2.57422838457721 | erot = 2.07923538706594 | epot = -21.6279254714879 | etot = -16.9744616998447 -940000 ekin = 2.60491982052062 | erot = 1.98992236153729 | epot = -21.6750092612153 | etot = -17.0801670791574 -941000 ekin = 2.66373355701793 | erot = 2.32917490630082 | epot = -21.764370163331 | etot = -16.7714617000123 -942000 ekin = 2.69288932722118 | erot = 2.640619275087 | epot = -21.8851511920185 | etot = -16.5516425897103 -943000 ekin = 2.85220624426593 | erot = 2.6475855859485 | epot = -22.0439788566384 | etot = -16.544187026424 -944000 ekin = 3.0698183844293 | erot = 2.584326500339 | epot = -22.1868426785132 | etot = -16.5326977937449 -945000 ekin = 3.11977740266063 | erot = 2.7604705229242 | epot = -22.3020466458578 | etot = -16.421798720273 -946000 ekin = 3.19652619014303 | erot = 2.60532859032606 | epot = -22.3840876069666 | etot = -16.5822328264975 -947000 ekin = 3.08784085528995 | erot = 2.30512601523234 | epot = -22.4409982051653 | etot = -17.048031334643 -948000 ekin = 3.07667922739837 | erot = 2.80704322134879 | epot = -22.4646638948264 | etot = -16.5809414460792 -949000 ekin = 3.17062900635953 | erot = 2.74445638705353 | epot = -22.4206065116941 | etot = -16.505521118281 -950000 ekin = 2.99689212844042 | erot = 2.86552970257342 | epot = -22.336181645013 | etot = -16.4737598139991 -951000 ekin = 2.97085887473051 | erot = 2.98485442072158 | epot = -22.2080335641941 | etot = -16.252320268742 -952000 ekin = 2.88426317548639 | erot = 2.88099001925752 | epot = -22.0862048891001 | etot = -16.3209516943562 -953000 ekin = 2.79821947299194 | erot = 2.79125510393654 | epot = -21.9697259248555 | etot = -16.380251347927 -954000 ekin = 2.75832450886912 | erot = 2.42390666106202 | epot = -21.8712203511705 | etot = -16.6889891812394 -955000 ekin = 2.87942571582949 | erot = 2.62352115358357 | epot = -21.7827306606127 | etot = -16.2797837911997 -956000 ekin = 2.99654896256508 | erot = 2.37509995935524 | epot = -21.7003789778445 | etot = -16.3287300559242 -957000 ekin = 3.01075252014519 | erot = 2.0959903323954 | epot = -21.6228190260864 | etot = -16.5160761735458 -958000 ekin = 3.08956507051393 | erot = 2.10771389670703 | epot = -21.5884599129528 | etot = -16.3911809457318 -959000 ekin = 3.07649935611857 | erot = 2.19950747705674 | epot = -21.608299575745 | etot = -16.3322927425697 -960000 ekin = 3.10536584557336 | erot = 2.29678872673574 | epot = -21.6407886898389 | etot = -16.2386341175298 -961000 ekin = 3.15824288797258 | erot = 2.14027743718263 | epot = -21.6571494232644 | etot = -16.3586290981092 -962000 ekin = 3.14297945524716 | erot = 2.20585989326466 | epot = -21.6669948660151 | etot = -16.3181555175033 -963000 ekin = 3.09592787201201 | erot = 1.84946957131998 | epot = -21.6592309502122 | etot = -16.7138335068802 -964000 ekin = 3.09941791328147 | erot = 2.05420199745758 | epot = -21.6348571714205 | etot = -16.4812372606815 -965000 ekin = 3.0590978002562 | erot = 2.03923495471246 | epot = -21.5780802205105 | etot = -16.4797474655419 -966000 ekin = 3.14454176510568 | erot = 2.08245540621284 | epot = -21.4998250637726 | etot = -16.2728278924541 -967000 ekin = 3.03869206876045 | erot = 1.99551102271526 | epot = -21.4455121298548 | etot = -16.4113090383791 -968000 ekin = 2.91377375855351 | erot = 2.20122833628372 | epot = -21.4117922551797 | etot = -16.2967901603425 -969000 ekin = 2.99132330213163 | erot = 2.47698235897901 | epot = -21.356556122341 | etot = -15.8882504612304 -970000 ekin = 2.95925005680405 | erot = 2.48694698427801 | epot = -21.3051309670823 | etot = -15.8589339260003 -971000 ekin = 2.85605976500569 | erot = 2.1530873115416 | epot = -21.2711653081509 | etot = -16.2620182316036 -972000 ekin = 2.87454972615782 | erot = 2.2162227007048 | epot = -21.2533681597902 | etot = -16.1625957329276 -973000 ekin = 2.82721122527838 | erot = 2.35000163924771 | epot = -21.2327108232255 | etot = -16.0554979586994 -974000 ekin = 2.72683175865821 | erot = 2.83125023318122 | epot = -21.2149243536637 | etot = -15.6568423618242 -975000 ekin = 2.7058821636302 | erot = 2.49368474281296 | epot = -21.1936492280793 | etot = -15.9940823216362 -976000 ekin = 2.70041722750245 | erot = 2.45741362546316 | epot = -21.187275504801 | etot = -16.0294446518354 -977000 ekin = 2.5945783600864 | erot = 2.48585482647506 | epot = -21.1832960991299 | etot = -16.1028629125685 -978000 ekin = 2.59433384768146 | erot = 2.25685298850986 | epot = -21.1912738457586 | etot = -16.3400870095673 -979000 ekin = 2.65907339789597 | erot = 2.14939269259699 | epot = -21.2277961745875 | etot = -16.4193300840946 -980000 ekin = 2.6800258272481 | erot = 2.14623475911376 | epot = -21.2888425661003 | etot = -16.4625819797384 -981000 ekin = 2.64198792972579 | erot = 2.09278957349386 | epot = -21.3758129934798 | etot = -16.6410354902601 -982000 ekin = 2.72135605208941 | erot = 2.10484266920753 | epot = -21.469578829443 | etot = -16.6433801081461 -983000 ekin = 2.63994960139807 | erot = 2.23278066526168 | epot = -21.5361373723972 | etot = -16.6634071057375 -984000 ekin = 2.61481848524905 | erot = 2.09640066338756 | epot = -21.5563728487098 | etot = -16.8451537000732 -985000 ekin = 2.61123661404095 | erot = 2.3371171115187 | epot = -21.5280304280228 | etot = -16.5796767024632 -986000 ekin = 2.53166588529896 | erot = 2.51414944396533 | epot = -21.4598136655137 | etot = -16.4139983362494 -987000 ekin = 2.51681610277252 | erot = 2.1560100013963 | epot = -21.3682813084315 | etot = -16.6954552042626 -988000 ekin = 2.52900907479865 | erot = 1.99810184774731 | epot = -21.2423979763254 | etot = -16.7152870537794 -989000 ekin = 2.46743393431882 | erot = 2.1761264782121 | epot = -21.1081947595191 | etot = -16.4646343469882 -990000 ekin = 2.33679166273175 | erot = 2.21492463068876 | epot = -20.9584920898951 | etot = -16.4067757964745 -991000 ekin = 2.15649617938395 | erot = 2.10512589255934 | epot = -20.8223518284059 | etot = -16.5607297564626 -992000 ekin = 2.16667762000927 | erot = 2.36721990012083 | epot = -20.7043891749962 | etot = -16.1704916548661 -993000 ekin = 2.19208440550362 | erot = 2.60766896726695 | epot = -20.6167811931571 | etot = -15.8170278203865 -994000 ekin = 2.24324320799042 | erot = 2.72045204046636 | epot = -20.5394560680998 | etot = -15.5757608196431 -995000 ekin = 2.30218249346891 | erot = 2.38815652338748 | epot = -20.5055629227556 | etot = -15.8152239058992 -996000 ekin = 2.42068208522236 | erot = 2.25149887670444 | epot = -20.5308517273634 | etot = -15.8586707654366 -997000 ekin = 2.40906609277991 | erot = 2.62359663392162 | epot = -20.6100670630842 | etot = -15.5774043363827 -998000 ekin = 2.47036155438533 | erot = 2.72144206830377 | epot = -20.7420376418526 | etot = -15.5502340191635 -999000 ekin = 2.48386726649674 | erot = 3.06416174290219 | epot = -20.8948468865809 | etot = -15.346817877182 -1000000 ekin = 2.67285546610894 | erot = 3.25707361502004 | epot = -21.0717432309422 | etot = -15.1418141498132 - 1000000 0.11879358 -1.3439085 0.026924568 -1.1499305 -8.5339515e-05 64000 -Loop time of 31.185 on 4 procs for 1000000 steps with 16 atoms - -Performance: 27705.600 tau/day, 32066.666 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 | 14.443 | 16.691 | 18.812 | 49.1 | 53.52 -Bond | 0.41614 | 0.53705 | 0.60987 | 10.2 | 1.72 -Neigh | 0.026099 | 0.026141 | 0.02616 | 0.0 | 0.08 -Comm | 3.8806 | 4.0753 | 4.3197 | 8.3 | 13.07 -Output | 0.15586 | 0.15985 | 0.16634 | 1.0 | 0.51 -Modify | 1.5962 | 1.8782 | 2.1413 | 17.6 | 6.02 -Other | | 7.818 | | | 25.07 - -Nlocal: 4.00000 ave 5 max 3 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Nghost: 12.0000 ave 13 max 11 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Neighs: 48.5000 ave 58 max 39 min -Histogram: 2 0 0 0 0 0 0 0 0 2 - -Total # of neighbors = 194 -Ave neighs/atom = 12.125000 -Ave special neighs/atom = 3.7500000 -Neighbor list builds = 1000 -Dangerous builds = 0 - -write_data last_config.${number}.* nocoeff -write_data last_config.2.* nocoeff -System init for write_data ... -Total wall time: 0:00:31 diff --git a/examples/PACKAGES/cgdna/examples/oxDNA/duplex2/log.2Jul21.duplex2.g++.1 b/examples/PACKAGES/cgdna/examples/oxDNA/duplex2/log.2Jul21.duplex2.g++.1 new file mode 100644 index 0000000000..d34e7a16b7 --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/oxDNA/duplex2/log.2Jul21.duplex2.g++.1 @@ -0,0 +1,1173 @@ +LAMMPS (2 Jul 2021) +variable number equal 2 +variable ofreq equal 1000 +variable efreq equal 1000 +variable T equal 0.1 + +units lj + +dimension 3 + +newton on + +boundary p p p + +atom_style hybrid bond ellipsoid oxdna +WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (../atom_vec_hybrid.cpp:157) +atom_modify sort 0 1.0 + +# Pair interactions require lists of neighbours to be calculated +neighbor 2.0 bin +neigh_modify every 1 delay 0 check yes + +read_data data.duplex2 +Reading data file ... + orthogonal box = (-20.000000 -20.000000 -20.000000) to (20.000000 20.000000 20.000000) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 16 atoms + reading velocities ... + 16 velocities + scanning bonds ... + 1 = max bonds/atom + 16 ellipsoids + reading bonds ... + 13 bonds +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 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 = 0.000 seconds + read_data CPU = 0.003 seconds + +set atom * mass 3.1575 +Setting atom values ... + 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 +special_bonds lj 0 1 1 +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 1 1 + special bond factors coul: 0 0 0 + 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 = 0.000 seconds + +# 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 0.75 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 0.75 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/asphere +fix 2 all langevin ${T} ${T} 2.5 457145 angmom 10 +fix 2 all langevin 0.1 ${T} 2.5 457145 angmom 10 +fix 2 all langevin 0.1 0.1 2.5 457145 angmom 10 + +timestep 1e-5 + +#comm_style tiled +fix 3 all balance 1000 1.03 shift xyz 10 1.03 +comm_modify cutoff 3.8 + +compute quat all property/atom quatw quati quatj quatk + +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}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump out all custom 1000 out.${number}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump out all custom 1000 out.2.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump_modify out sort id +dump_modify out format line "%d %d %d %22.15le %22.15le %22.15le %d %d %d %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le" + +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 = 2.9560004 + ghost atom cutoff = 3.8 + binsize = 1.4780002, bins = 28 28 28 + 4 neighbor lists, perpetual/occasional/extra = 4 0 0 + (1) pair oxdna/excv, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard + (2) pair oxdna/hbond, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (3) pair oxdna/xstk, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (4) pair oxdna/coaxstk, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +0 ekin = 2.70475393009871 | erot = 2.80172072918779 | epot = -21.9967648054699 | etot = -16.4902901461834 +Per MPI rank memory allocation (min/avg/max) = 9.076 | 9.076 | 9.076 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 0 0.12021129 -1.3914531 0.016655298 -1.2057507 5.174549e-05 64000 +1000 ekin = 2.68462004451395 | erot = 2.58605420555131 | epot = -21.8105393794712 | etot = -16.5398651294059 +2000 ekin = 2.60963739095655 | erot = 2.48175619043154 | epot = -21.6459705488588 | etot = -16.5545769674707 +3000 ekin = 2.63989588847182 | erot = 2.46363051573262 | epot = -21.5254922679992 | etot = -16.4219658637948 +4000 ekin = 2.5752038952926 | erot = 2.37178501784054 | epot = -21.4327542438291 | etot = -16.485765330696 +5000 ekin = 2.5044104280733 | erot = 2.08769632851087 | epot = -21.3521450303024 | etot = -16.7600382737182 +6000 ekin = 2.36107642071569 | erot = 2.35003179412404 | epot = -21.2782010260872 | etot = -16.5670928112475 +7000 ekin = 2.37495351372023 | erot = 2.16846238087391 | epot = -21.2534688435259 | etot = -16.7100529489318 +8000 ekin = 2.42775724176586 | erot = 2.14686490397955 | epot = -21.2553298683528 | etot = -16.6807077226074 +9000 ekin = 2.3142246486707 | erot = 1.86378622524029 | epot = -21.2852707364932 | etot = -17.1072598625822 +10000 ekin = 2.3275093348898 | erot = 1.94087852055647 | epot = -21.3429178830636 | etot = -17.0745300276174 +11000 ekin = 2.23983345215335 | erot = 2.16573111806154 | epot = -21.4294123399218 | etot = -17.0238477697069 +12000 ekin = 2.24948652666019 | erot = 2.32563449403283 | epot = -21.5368720528798 | etot = -16.9617510321868 +13000 ekin = 2.31412690264891 | erot = 2.54687184991592 | epot = -21.6246755313501 | etot = -16.7636767787852 +14000 ekin = 2.30456735091103 | erot = 2.82813231901187 | epot = -21.6854822284277 | etot = -16.5527825585048 +15000 ekin = 2.41196948877886 | erot = 2.60315540839479 | epot = -21.7080540027113 | etot = -16.6929291055377 +16000 ekin = 2.32930626459587 | erot = 2.77308393739999 | epot = -21.6887196306943 | etot = -16.5863294286984 +17000 ekin = 2.39617472660395 | erot = 3.03091034756247 | epot = -21.6395184677657 | etot = -16.2124333935992 +18000 ekin = 2.33279500895535 | erot = 3.1434171004899 | epot = -21.574127817026 | etot = -16.0979157075807 +19000 ekin = 2.42845349180333 | erot = 2.98452732659568 | epot = -21.4895578941598 | etot = -16.0765770757608 +20000 ekin = 2.58234763441792 | erot = 3.3325207031799 | epot = -21.3975543217035 | etot = -15.4826859841057 +21000 ekin = 2.64494557638589 | erot = 3.32881968524114 | epot = -21.3229796202748 | etot = -15.3492143586477 +22000 ekin = 2.65030022474653 | erot = 3.26762562263424 | epot = -21.2713919939757 | etot = -15.353466146595 +23000 ekin = 2.74232842321971 | erot = 2.85782586045784 | epot = -21.2433172110302 | etot = -15.6431629273527 +24000 ekin = 2.70913362671027 | erot = 2.56145704641761 | epot = -21.2492397215427 | etot = -15.9786490484148 +25000 ekin = 2.71785549515023 | erot = 2.45020590769015 | epot = -21.2696953560916 | etot = -16.1016339532512 +26000 ekin = 2.80969274934567 | erot = 2.57761600133553 | epot = -21.3121170333525 | etot = -15.9248082826713 +27000 ekin = 2.90228693281852 | erot = 2.52543294446064 | epot = -21.3618959826308 | etot = -15.9341761053517 +28000 ekin = 2.80577992946706 | erot = 2.42942187536898 | epot = -21.4238267965375 | etot = -16.1886249917015 +29000 ekin = 2.84024245066251 | erot = 2.37728970052668 | epot = -21.5220045306242 | etot = -16.304472379435 +30000 ekin = 2.91820846152587 | erot = 2.52858255324276 | epot = -21.6452589795617 | etot = -16.1984679647931 +31000 ekin = 3.01591597087959 | erot = 2.66934437756135 | epot = -21.7837708816785 | etot = -16.0985105332375 +32000 ekin = 3.18554066714549 | erot = 2.70126504453979 | epot = -21.9266237283442 | etot = -16.0398180166589 +33000 ekin = 3.45591097869953 | erot = 3.05486835802111 | epot = -22.0467287622724 | etot = -15.5359494255518 +34000 ekin = 3.47254829729213 | erot = 3.41663527351808 | epot = -22.1468381626759 | etot = -15.2576545918657 +35000 ekin = 3.45946416092998 | erot = 3.21776014393844 | epot = -22.2021645741413 | etot = -15.5249402692728 +36000 ekin = 3.38072119723002 | erot = 2.98891843833273 | epot = -22.2024978629579 | etot = -15.8328582273952 +37000 ekin = 3.29783742910393 | erot = 2.73521555931898 | epot = -22.1657123704833 | etot = -16.1326593820604 +38000 ekin = 3.33959958296015 | erot = 2.61778320328389 | epot = -22.1041970676607 | etot = -16.1468142814167 +39000 ekin = 3.23639805960116 | erot = 2.5837352210672 | epot = -22.009642154348 | etot = -16.1895088736797 +40000 ekin = 3.11586138662867 | erot = 2.1962482086394 | epot = -21.8962581958555 | etot = -16.5841486005874 +41000 ekin = 3.04246623801455 | erot = 2.23321889509941 | epot = -21.8077873635659 | etot = -16.5321022304519 +42000 ekin = 2.84983279602745 | erot = 2.80264211079691 | epot = -21.7482556058168 | etot = -16.0957806989925 +43000 ekin = 2.79124232412404 | erot = 2.40517464805213 | epot = -21.7040912326958 | etot = -16.5076742605196 +44000 ekin = 2.66237577064427 | erot = 2.48075679823098 | epot = -21.6865985692201 | etot = -16.5434660003448 +45000 ekin = 2.579411834329 | erot = 2.5121056113297 | epot = -21.7100580821223 | etot = -16.6185406364636 +46000 ekin = 2.73276177831298 | erot = 2.72002755015629 | epot = -21.7400457171798 | etot = -16.2872563887106 +47000 ekin = 2.64234876254597 | erot = 2.59091566156281 | epot = -21.7975985084292 | etot = -16.5643340843204 +48000 ekin = 2.59173469012523 | erot = 2.43590670780649 | epot = -21.8709604205578 | etot = -16.8433190226261 +49000 ekin = 2.72309795319077 | erot = 2.23156431391332 | epot = -21.9468429014909 | etot = -16.9921806343868 +50000 ekin = 2.84714836170722 | erot = 1.99663528516202 | epot = -22.0121784873832 | etot = -17.168394840514 +51000 ekin = 2.89884791688876 | erot = 1.91491454776672 | epot = -22.0530950349948 | etot = -17.2393325703393 +52000 ekin = 3.03617525579662 | erot = 2.19848391536797 | epot = -22.0866976985223 | etot = -16.8520385273577 +53000 ekin = 2.99175374915047 | erot = 2.39711100098153 | epot = -22.1010575333115 | etot = -16.7121927831795 +54000 ekin = 2.99574935861407 | erot = 2.32745187661854 | epot = -22.1028140124058 | etot = -16.7796127771732 +55000 ekin = 2.99570982560695 | erot = 2.49897185698994 | epot = -22.1057238568571 | etot = -16.6110421742602 +56000 ekin = 2.94925439949793 | erot = 2.44012089769549 | epot = -22.0870769441158 | etot = -16.6977016469224 +57000 ekin = 2.94734500065243 | erot = 2.12984920172195 | epot = -22.0412734212002 | etot = -16.9640792188258 +58000 ekin = 2.81955133884049 | erot = 2.13458872869615 | epot = -21.9788636009449 | etot = -17.0247235334082 +59000 ekin = 2.70811531854742 | erot = 2.38980716247399 | epot = -21.8949081752974 | etot = -16.796985694276 +60000 ekin = 2.70414157935554 | erot = 2.55940091198388 | epot = -21.7861093627117 | etot = -16.5225668713722 +61000 ekin = 2.65859389245701 | erot = 2.53396073555874 | epot = -21.6569039895119 | etot = -16.4643493614962 +62000 ekin = 2.60219558362534 | erot = 2.22515394919036 | epot = -21.5116333689023 | etot = -16.6842838360866 +63000 ekin = 2.63153399947693 | erot = 2.22422110021199 | epot = -21.3652621775791 | etot = -16.5095070778902 +64000 ekin = 2.74532788694554 | erot = 2.18523109551402 | epot = -21.2714335683309 | etot = -16.3408745858713 +65000 ekin = 2.7205493838435 | erot = 2.07343889460204 | epot = -21.2024805852124 | etot = -16.4084923067669 +66000 ekin = 2.58244112846423 | erot = 2.07735193876553 | epot = -21.1764160570954 | etot = -16.5166229898656 +67000 ekin = 2.57755413160872 | erot = 2.44046690225443 | epot = -21.1906023260749 | etot = -16.1725812922118 +68000 ekin = 2.48736395314823 | erot = 2.12758461162304 | epot = -21.2185147422317 | etot = -16.6035661774605 +69000 ekin = 2.41843849956023 | erot = 2.18515112080921 | epot = -21.2498143720114 | etot = -16.6462247516419 +70000 ekin = 2.42405639999479 | erot = 1.9565032993001 | epot = -21.2748182794301 | etot = -16.8942585801352 +71000 ekin = 2.43121308276013 | erot = 1.85632548443178 | epot = -21.3045707498284 | etot = -17.0170321826365 +72000 ekin = 2.5000870368839 | erot = 1.5991945591491 | epot = -21.3493737552796 | etot = -17.2500921592466 +73000 ekin = 2.68616751062557 | erot = 1.88927937064781 | epot = -21.3998788656788 | etot = -16.8244319844054 +74000 ekin = 2.72642650296669 | erot = 1.98526997108517 | epot = -21.439395334657 | etot = -16.7276988606051 +75000 ekin = 2.82872762184213 | erot = 2.08391491924428 | epot = -21.4749344303949 | etot = -16.5622918893085 +76000 ekin = 2.90099143523699 | erot = 2.16095088121795 | epot = -21.4935371507519 | etot = -16.431594834297 +77000 ekin = 3.18544250151153 | erot = 2.00037055601337 | epot = -21.4789486218771 | etot = -16.2931355643522 +78000 ekin = 3.25276485916348 | erot = 2.04037410610699 | epot = -21.4312552501158 | etot = -16.1381162848453 +79000 ekin = 3.31064968204676 | erot = 2.17606310098547 | epot = -21.3489462542885 | etot = -15.8622334712563 +80000 ekin = 3.25017314792773 | erot = 1.78411830235593 | epot = -21.2684346239656 | etot = -16.2341431736819 +81000 ekin = 3.28475664530889 | erot = 1.6269439305135 | epot = -21.2092459483417 | etot = -16.2975453725193 +82000 ekin = 3.22905109952644 | erot = 1.53744252292452 | epot = -21.2050298148135 | etot = -16.4385361923625 +83000 ekin = 3.23231520762086 | erot = 1.77352705563456 | epot = -21.2433468675556 | etot = -16.2375046043002 +84000 ekin = 3.26867693921993 | erot = 1.72038623835529 | epot = -21.2969079823479 | etot = -16.3078448047727 +85000 ekin = 3.24886887492843 | erot = 1.71422228707811 | epot = -21.348730473811 | etot = -16.3856393118045 +86000 ekin = 3.37388966908809 | erot = 2.05166004106914 | epot = -21.4140353196308 | etot = -15.9884856094735 +87000 ekin = 3.32398602808495 | erot = 2.11391553019111 | epot = -21.5044251629371 | etot = -16.0665236046611 +88000 ekin = 3.37321522230425 | erot = 1.88481910803278 | epot = -21.6374519675635 | etot = -16.3794176372264 +89000 ekin = 3.40287848450242 | erot = 1.74012560118449 | epot = -21.7814074383677 | etot = -16.6384033526808 +90000 ekin = 3.56172892861223 | erot = 2.10522136125784 | epot = -21.9615291243628 | etot = -16.2945788344928 +91000 ekin = 3.55669957238093 | erot = 2.42086123522057 | epot = -22.1511779304614 | etot = -16.1736171228599 +92000 ekin = 3.6423779131713 | erot = 2.65970416317374 | epot = -22.3488733671942 | etot = -16.0467912908492 +93000 ekin = 3.71183685172061 | erot = 2.62133287897562 | epot = -22.5092709223126 | etot = -16.1761011916163 +94000 ekin = 3.68157545521779 | erot = 2.4553153988724 | epot = -22.6307602436275 | etot = -16.4938693895373 +95000 ekin = 3.60128502265547 | erot = 2.60141757186749 | epot = -22.7389627643834 | etot = -16.5362601698605 +96000 ekin = 3.53126429160544 | erot = 2.72315885473469 | epot = -22.817764620346 | etot = -16.5633414740059 +97000 ekin = 3.4733587719158 | erot = 2.74980204474205 | epot = -22.8599102318749 | etot = -16.636749415217 +98000 ekin = 3.36569576671696 | erot = 2.64094316029087 | epot = -22.8536591989748 | etot = -16.8470202719669 +99000 ekin = 3.17486973109315 | erot = 2.83643491109138 | epot = -22.8212456182643 | etot = -16.8099409760798 +100000 ekin = 2.98877854809326 | erot = 2.8502739133799 | epot = -22.7838710680404 | etot = -16.9448186065672 +101000 ekin = 2.80581049577973 | erot = 2.78036845929874 | epot = -22.7080420278473 | etot = -17.1218630727688 +102000 ekin = 2.61146211544526 | erot = 3.14391622209059 | epot = -22.5804486115114 | etot = -16.8250702739755 +103000 ekin = 2.52473332619733 | erot = 3.13557205223546 | epot = -22.4165363785398 | etot = -16.756231000107 +104000 ekin = 2.38813618870064 | erot = 2.81177058896972 | epot = -22.253348909294 | etot = -17.0534421316236 +105000 ekin = 2.27037902349684 | erot = 2.38822666643154 | epot = -22.0942448767486 | etot = -17.4356391868202 +106000 ekin = 2.14052224393176 | erot = 2.10858697946665 | epot = -21.9851740201843 | etot = -17.7360647967859 +107000 ekin = 2.0606875579471 | erot = 2.32025367575515 | epot = -21.9181411680675 | etot = -17.5371999343652 +108000 ekin = 2.16310171427444 | erot = 2.45914268610289 | epot = -21.8972466640829 | etot = -17.2750022637055 +109000 ekin = 2.16408281408934 | erot = 2.39028083194269 | epot = -21.9223151975609 | etot = -17.3679515515289 +110000 ekin = 2.27703874503429 | erot = 2.02252280342046 | epot = -21.9984748890034 | etot = -17.6989133405487 +111000 ekin = 2.42168812145148 | erot = 2.08603766327776 | epot = -22.1196725497682 | etot = -17.6119467650389 +112000 ekin = 2.55041354840496 | erot = 2.05316660200933 | epot = -22.2467875616205 | etot = -17.6432074112062 +113000 ekin = 2.65118330223835 | erot = 1.84663307233114 | epot = -22.3714662854257 | etot = -17.8736499108562 +114000 ekin = 2.75066239210875 | erot = 2.06979110412731 | epot = -22.4757786127357 | etot = -17.6553251164996 +115000 ekin = 2.74969592573214 | erot = 2.20672640542628 | epot = -22.5825353241201 | etot = -17.6261129929616 +116000 ekin = 2.83312076133629 | erot = 2.23062165851058 | epot = -22.6813212117304 | etot = -17.6175787918835 +117000 ekin = 2.88175954095811 | erot = 2.38703791420887 | epot = -22.7694466083741 | etot = -17.5006491532071 +118000 ekin = 2.93568625662289 | erot = 2.26039492756773 | epot = -22.8432426400157 | etot = -17.6471614558251 +119000 ekin = 3.19523724062632 | erot = 2.22567760232918 | epot = -22.8880366342743 | etot = -17.4671217913188 +120000 ekin = 3.17008032268755 | erot = 2.25532705796806 | epot = -22.9065026704633 | etot = -17.4810952898077 +121000 ekin = 3.22925408627794 | erot = 2.42139198931066 | epot = -22.9068338710661 | etot = -17.2561877954775 +122000 ekin = 3.16756628646271 | erot = 2.29253955659868 | epot = -22.9100933328212 | etot = -17.4499874897599 +123000 ekin = 3.1388698885873 | erot = 1.87373916792771 | epot = -22.9201354096178 | etot = -17.9075263531028 +124000 ekin = 3.07340133048028 | erot = 2.07486210586024 | epot = -22.9196688561523 | etot = -17.7714054198118 +125000 ekin = 3.01797638857702 | erot = 1.75538270899542 | epot = -22.9139839700497 | etot = -18.1406248724773 +126000 ekin = 2.96636842974594 | erot = 1.89046865067191 | epot = -22.9078794876243 | etot = -18.0510424072065 +127000 ekin = 2.99891017927356 | erot = 1.92488638621193 | epot = -22.8780661376737 | etot = -17.9542695721882 +128000 ekin = 3.07056715413786 | erot = 1.99149347655671 | epot = -22.8571726497157 | etot = -17.7951120190211 +129000 ekin = 3.004345959888 | erot = 1.94814247853281 | epot = -22.8246013230693 | etot = -17.8721128846485 +130000 ekin = 2.83701493144516 | erot = 2.50342892051144 | epot = -22.760915431814 | etot = -17.4204715798574 +131000 ekin = 2.72472484234373 | erot = 2.70734329989557 | epot = -22.6636087699673 | etot = -17.231540627728 +132000 ekin = 2.62389553593816 | erot = 2.52695276027318 | epot = -22.5087045821917 | etot = -17.3578562859804 +133000 ekin = 2.63528199515899 | erot = 2.39127524409793 | epot = -22.2966493236603 | etot = -17.2700920844034 +134000 ekin = 2.50610716876237 | erot = 2.09594811418198 | epot = -22.0718067043304 | etot = -17.469751421386 +135000 ekin = 2.48472772183193 | erot = 2.14881599404776 | epot = -21.8608678335616 | etot = -17.2273241176819 +136000 ekin = 2.53382275845191 | erot = 1.74309578227989 | epot = -21.6765558191783 | etot = -17.3996372784465 +137000 ekin = 2.57036342314515 | erot = 1.7588568598538 | epot = -21.5407454007373 | etot = -17.2115251177384 +138000 ekin = 2.52929445682248 | erot = 1.9194597735102 | epot = -21.4409011955174 | etot = -16.9921469651847 +139000 ekin = 2.57663737105062 | erot = 1.80679457632207 | epot = -21.3860974283602 | etot = -17.0026654809875 +140000 ekin = 2.62053160118783 | erot = 1.51774101989576 | epot = -21.3676503668329 | etot = -17.2293777457493 +141000 ekin = 2.6118920049466 | erot = 1.5506551574555 | epot = -21.3802632860277 | etot = -17.2177161236256 +142000 ekin = 2.51798883678619 | erot = 1.67942283127776 | epot = -21.4214580445684 | etot = -17.2240463765044 +143000 ekin = 2.49892771964518 | erot = 1.52127122899831 | epot = -21.4923083558109 | etot = -17.4721094071674 +144000 ekin = 2.54740250437642 | erot = 1.82241986650803 | epot = -21.6130145049208 | etot = -17.2431921340363 +145000 ekin = 2.56862853368623 | erot = 2.14471322493978 | epot = -21.7452461002774 | etot = -17.0319043416514 +146000 ekin = 2.67329509039847 | erot = 2.25975512947148 | epot = -21.8437012603417 | etot = -16.9106510404717 +147000 ekin = 2.68893868818078 | erot = 2.55718401446969 | epot = -21.9010658016926 | etot = -16.6549430990422 +148000 ekin = 2.81386130771021 | erot = 2.5983058482173 | epot = -21.9210519662198 | etot = -16.5088848102923 +149000 ekin = 2.74990137245699 | erot = 2.32741538507081 | epot = -21.9278539711832 | etot = -16.8505372136554 +150000 ekin = 2.69038170783773 | erot = 2.42676335467449 | epot = -21.8989948167631 | etot = -16.7818497542509 +151000 ekin = 2.66678982895832 | erot = 2.39492028203076 | epot = -21.7008835367967 | etot = -16.6391734258076 +152000 ekin = 2.67029595868374 | erot = 2.53847066662008 | epot = -21.5894578659902 | etot = -16.3806912406864 +153000 ekin = 2.70694158654279 | erot = 2.72265775556547 | epot = -21.7448041240557 | etot = -16.3152047819475 +154000 ekin = 2.79926075391893 | erot = 2.75974679901157 | epot = -21.8203547485971 | etot = -16.2613471956666 +155000 ekin = 2.72511299719383 | erot = 2.88818303221421 | epot = -21.7319777070931 | etot = -16.118681677685 +156000 ekin = 2.65694010664888 | erot = 2.78004189782702 | epot = -21.6308520721295 | etot = -16.1938700676536 +157000 ekin = 2.56365508198589 | erot = 2.71035147954075 | epot = -21.5253087387148 | etot = -16.2513021771881 +158000 ekin = 2.57548107386937 | erot = 2.73764982143024 | epot = -21.438245204372 | etot = -16.1251143090724 +159000 ekin = 2.55799392432019 | erot = 2.92697271834242 | epot = -21.3737314732349 | etot = -15.8887648305723 +160000 ekin = 2.5467948620766 | erot = 2.80531497281545 | epot = -21.3130996693779 | etot = -15.9609898344858 +161000 ekin = 2.47207886924359 | erot = 2.90722613339808 | epot = -21.2672221196596 | etot = -15.8879171170179 +162000 ekin = 2.51623650472988 | erot = 2.57045306394746 | epot = -21.2288584749413 | etot = -16.1421689062639 +163000 ekin = 2.52126404883992 | erot = 2.48352069988724 | epot = -21.2217116449121 | etot = -16.2169268961849 +164000 ekin = 2.53114565385924 | erot = 2.34165200793299 | epot = -21.2429890011705 | etot = -16.3701913393782 +165000 ekin = 2.59660343236104 | erot = 2.12645014227906 | epot = -21.2869963722376 | etot = -16.5639427975975 +166000 ekin = 2.69364521809343 | erot = 2.06502693559814 | epot = -21.3443825816708 | etot = -16.5857104279792 +167000 ekin = 2.72157576348886 | erot = 2.11628142912493 | epot = -21.4170430149546 | etot = -16.5791858223408 +168000 ekin = 2.74006852516302 | erot = 2.16126360687329 | epot = -21.509919793566 | etot = -16.6085876615297 +169000 ekin = 2.84315657816746 | erot = 1.97243923170443 | epot = -21.59492652498 | etot = -16.7793307151081 +170000 ekin = 3.06124015523339 | erot = 1.92459124184589 | epot = -21.6783552680507 | etot = -16.6925238709714 +171000 ekin = 3.21151355702374 | erot = 1.59351420769781 | epot = -21.7622259493219 | etot = -16.9571981846004 +172000 ekin = 3.3654441272643 | erot = 1.67007198308062 | epot = -21.8306762430334 | etot = -16.7951601326884 +173000 ekin = 3.41001134336526 | erot = 1.87953941868167 | epot = -21.8787020007149 | etot = -16.5891512386679 +174000 ekin = 3.46376447230266 | erot = 1.96688973070297 | epot = -21.9078990210444 | etot = -16.4772448180388 +175000 ekin = 3.47678931181566 | erot = 1.55890709488258 | epot = -21.8850180737497 | etot = -16.8493216670515 +176000 ekin = 3.20686196070563 | erot = 1.54933373538606 | epot = -21.833097887743 | etot = -17.0769021916513 +177000 ekin = 3.13331042952683 | erot = 1.28865733070242 | epot = -21.7390998162159 | etot = -17.3171320559867 +178000 ekin = 3.06763392821185 | erot = 1.26897291328759 | epot = -21.6342141405497 | etot = -17.2976072990502 +179000 ekin = 3.02674753152243 | erot = 1.57409428962025 | epot = -21.5270591512612 | etot = -16.9262173301185 +180000 ekin = 3.03569853606404 | erot = 1.67758058394333 | epot = -21.4169893849025 | etot = -16.7037102648951 +181000 ekin = 2.85389178964194 | erot = 1.75333728320479 | epot = -21.3395105909861 | etot = -16.7322815181393 +182000 ekin = 2.74244371300251 | erot = 1.80493411676471 | epot = -21.2869584133412 | etot = -16.739580583574 +183000 ekin = 2.76150374616104 | erot = 1.81761006388012 | epot = -21.2282765342437 | etot = -16.6491627242026 +184000 ekin = 2.6920627409771 | erot = 1.86375380676953 | epot = -21.1764923592868 | etot = -16.6206758115401 +185000 ekin = 2.62052583157023 | erot = 2.07457833425488 | epot = -21.1511718680907 | etot = -16.4560677022656 +186000 ekin = 2.54874716739381 | erot = 2.15191323422238 | epot = -21.1297031986501 | etot = -16.4290427970339 +187000 ekin = 2.47899352285441 | erot = 2.12131864753492 | epot = -21.1527973741678 | etot = -16.5524852037784 +188000 ekin = 2.40242843893261 | erot = 2.28274972847711 | epot = -21.2023943736365 | etot = -16.5172162062268 +189000 ekin = 2.24542511336515 | erot = 2.32237220121109 | epot = -21.2650187542767 | etot = -16.6972214397005 +190000 ekin = 2.27331885209499 | erot = 2.46101053776368 | epot = -21.3641240186243 | etot = -16.6297946287656 +191000 ekin = 2.38811474192599 | erot = 2.65597612519358 | epot = -21.4523608275388 | etot = -16.4082699604192 +192000 ekin = 2.3549239595916 | erot = 3.12866296082007 | epot = -21.5455989503755 | etot = -16.0620120299638 +193000 ekin = 2.33255266209791 | erot = 3.16650140028564 | epot = -21.6305745065442 | etot = -16.1315204441607 +194000 ekin = 2.36641654499892 | erot = 3.75512105430474 | epot = -21.7057940648227 | etot = -15.584256465519 +195000 ekin = 2.27714091943438 | erot = 4.22857583198259 | epot = -21.7506289706187 | etot = -15.2449122192017 +196000 ekin = 2.25022759887657 | erot = 4.197210474691 | epot = -21.7392596229739 | etot = -15.2918215494064 +197000 ekin = 2.13566163028458 | erot = 3.96282097735918 | epot = -21.6861725112142 | etot = -15.5876899035705 +198000 ekin = 2.10026477174317 | erot = 3.46946292854126 | epot = -21.6151658929783 | etot = -16.0454381926939 +199000 ekin = 2.06841069526386 | erot = 3.0262194981423 | epot = -21.5580043865079 | etot = -16.4633741931017 +200000 ekin = 2.07457887577972 | erot = 3.15632875079837 | epot = -21.5271681184488 | etot = -16.2962604918707 +201000 ekin = 2.2286516977074 | erot = 2.68086789208479 | epot = -21.5402772694358 | etot = -16.6307576796436 +202000 ekin = 2.21344680386073 | erot = 2.70841026008594 | epot = -21.5670967607415 | etot = -16.6452396967948 +203000 ekin = 2.29378527554839 | erot = 2.48093430470292 | epot = -21.5962341727993 | etot = -16.821514592548 +204000 ekin = 2.25828607560497 | erot = 2.50063815518557 | epot = -21.6380337966634 | etot = -16.8791095658729 +205000 ekin = 2.39913678175089 | erot = 2.62281981805078 | epot = -21.683813369519 | etot = -16.6618567697173 +206000 ekin = 2.51393947992592 | erot = 2.55239552126193 | epot = -21.7215385309814 | etot = -16.6552035297935 +207000 ekin = 2.55579745831532 | erot = 2.31728514006588 | epot = -21.7786985680233 | etot = -16.9056159696421 +208000 ekin = 2.61391306966581 | erot = 2.1077783534523 | epot = -21.7882764620355 | etot = -17.0665850389174 +209000 ekin = 2.67160585819063 | erot = 2.09388960655155 | epot = -21.8382664978831 | etot = -17.0727710331409 +210000 ekin = 2.82942438299545 | erot = 2.1332798417475 | epot = -21.9979383135581 | etot = -17.0352340888151 +211000 ekin = 2.92049266864331 | erot = 2.12124523148435 | epot = -22.2280513777041 | etot = -17.1863134775764 +212000 ekin = 3.00277061822753 | erot = 2.39488452737936 | epot = -22.4022759841392 | etot = -17.0046208385323 +213000 ekin = 3.13095859457287 | erot = 2.47163847125446 | epot = -22.5628987907077 | etot = -16.9603017248804 +214000 ekin = 3.23740343206459 | erot = 2.34793353448049 | epot = -22.7059476770017 | etot = -17.1206107104567 +215000 ekin = 3.25450904082689 | erot = 2.26222657254672 | epot = -22.8087885080488 | etot = -17.2920528946752 +216000 ekin = 3.33545375500922 | erot = 2.25051135075644 | epot = -22.8910607863362 | etot = -17.3050956805706 +217000 ekin = 3.40631462781493 | erot = 2.45810884416291 | epot = -22.9502612260087 | etot = -17.0858377540309 +218000 ekin = 3.44211621843067 | erot = 2.40223178526927 | epot = -22.9724005123081 | etot = -17.1280525086081 +219000 ekin = 3.35851747520076 | erot = 2.3622312326842 | epot = -22.9879332629404 | etot = -17.2671845550554 +220000 ekin = 3.28339440391154 | erot = 2.48348910158814 | epot = -22.986593738954 | etot = -17.2197102334543 +221000 ekin = 3.198245625619 | erot = 2.63802923468672 | epot = -22.9470020981348 | etot = -17.110727237829 +222000 ekin = 3.05410812074651 | erot = 2.59372727399077 | epot = -22.8798801579579 | etot = -17.2320447632207 +223000 ekin = 3.01415969068794 | erot = 2.70890225393109 | epot = -22.7801464118766 | etot = -17.0570844672575 +224000 ekin = 2.97180261675447 | erot = 2.69506479286081 | epot = -22.6737182851748 | etot = -17.0068508755595 +225000 ekin = 2.90964642881875 | erot = 2.70979121573934 | epot = -22.612285165109 | etot = -16.9928475205509 +226000 ekin = 2.79266706207819 | erot = 2.54927288052965 | epot = -22.6113896624579 | etot = -17.2694497198501 +227000 ekin = 2.76947170660886 | erot = 2.30328015123561 | epot = -22.6467409582567 | etot = -17.5739891004122 +228000 ekin = 2.7832504737585 | erot = 2.27271216177594 | epot = -22.7198790647035 | etot = -17.6639164291691 +229000 ekin = 2.76112130647936 | erot = 2.39217451148943 | epot = -22.800187069951 | etot = -17.6468912519822 +230000 ekin = 2.84369730914533 | erot = 2.42541769291403 | epot = -22.8608578528069 | etot = -17.5917428507475 +231000 ekin = 2.92519379372223 | erot = 2.78019508855845 | epot = -22.8903712559506 | etot = -17.1849823736699 +232000 ekin = 2.92995659411171 | erot = 2.33228808377081 | epot = -22.8760374316386 | etot = -17.6137927537561 +233000 ekin = 2.87287398890689 | erot = 2.17970441616606 | epot = -22.8206945159734 | etot = -17.7681161109005 +234000 ekin = 2.91717500618601 | erot = 2.07964949395221 | epot = -22.7337466562912 | etot = -17.7369221561529 +235000 ekin = 2.88849956347635 | erot = 1.87559177144718 | epot = -22.6649585599089 | etot = -17.9008672249854 +236000 ekin = 2.84502452090031 | erot = 1.92993964719777 | epot = -22.5730839299947 | etot = -17.7981197618967 +237000 ekin = 2.77478670759652 | erot = 2.00862555824023 | epot = -22.4470131017475 | etot = -17.6636008359107 +238000 ekin = 2.77623252972575 | erot = 1.85781358406499 | epot = -22.3442251833764 | etot = -17.7101790695857 +239000 ekin = 2.72624274520992 | erot = 1.82537539862901 | epot = -22.3075370346697 | etot = -17.7559188908307 +240000 ekin = 2.68874575599075 | erot = 2.08791431147569 | epot = -22.3178202354352 | etot = -17.5411601679687 +241000 ekin = 2.71558535720495 | erot = 2.36223789024911 | epot = -22.3776608268974 | etot = -17.2998375794433 +242000 ekin = 2.74214545076415 | erot = 2.69467452470383 | epot = -22.4730205135828 | etot = -17.0362005381148 +243000 ekin = 2.65488365755478 | erot = 3.08626659584903 | epot = -22.605422439735 | etot = -16.8642721863312 +244000 ekin = 2.61050010484592 | erot = 3.05400040440767 | epot = -22.762213943954 | etot = -17.0977134347004 +245000 ekin = 2.51883913658102 | erot = 3.07372030776082 | epot = -22.93079044948 | etot = -17.3382310051381 +246000 ekin = 2.44808144989848 | erot = 2.89693270460537 | epot = -23.0903087154633 | etot = -17.7452945609595 +247000 ekin = 2.37103549600031 | erot = 2.98987101470683 | epot = -23.216715536478 | etot = -17.8558090257709 +248000 ekin = 2.35707290060468 | erot = 2.62430509692226 | epot = -23.3107153472031 | etot = -18.3293373496762 +249000 ekin = 2.34573908311314 | erot = 2.54079763553298 | epot = -23.3554639865934 | etot = -18.4689272679472 +250000 ekin = 2.19516079867438 | erot = 2.53320956727959 | epot = -23.3422435052509 | etot = -18.6138731392969 +251000 ekin = 2.2015799284815 | erot = 2.54497162272742 | epot = -23.289551982172 | etot = -18.5430004309631 +252000 ekin = 2.29455365978426 | erot = 2.27849916282306 | epot = -23.2346327540813 | etot = -18.661579931474 +253000 ekin = 2.24131781303676 | erot = 2.67744517517057 | epot = -23.177227339145 | etot = -18.2584643509377 +254000 ekin = 2.21098192296324 | erot = 2.82095770992414 | epot = -23.1168686504971 | etot = -18.0849290176097 +255000 ekin = 2.19143060711986 | erot = 2.87369415644557 | epot = -23.0553324396615 | etot = -17.990207676096 +256000 ekin = 2.10428673283309 | erot = 2.52844816611576 | epot = -22.9892098264869 | etot = -18.356474927538 +257000 ekin = 2.09018787690756 | erot = 2.57115406533208 | epot = -22.9241936332315 | etot = -18.2628516909919 +258000 ekin = 2.19626617792803 | erot = 2.13919571497513 | epot = -22.8452199017342 | etot = -18.509758008831 +259000 ekin = 2.21294203759043 | erot = 2.07911733890816 | epot = -22.7764097043272 | etot = -18.4843503278286 +260000 ekin = 2.2298812463553 | erot = 1.88363114769134 | epot = -22.7226746972068 | etot = -18.6091623031601 +261000 ekin = 2.23359219993351 | erot = 1.70662190809948 | epot = -22.686593359404 | etot = -18.746379251371 +262000 ekin = 2.41035894748682 | erot = 1.75350704630808 | epot = -22.665573108355 | etot = -18.5017071145601 +263000 ekin = 2.54297814673107 | erot = 1.63910792627695 | epot = -22.6660944245488 | etot = -18.4840083515408 +264000 ekin = 2.6204802717585 | erot = 1.60167126997731 | epot = -22.6963818864547 | etot = -18.4742303447189 +265000 ekin = 2.6339595158455 | erot = 1.61464895664045 | epot = -22.7525488508232 | etot = -18.5039403783373 +266000 ekin = 2.66249523510551 | erot = 1.90346143383776 | epot = -22.8357396370455 | etot = -18.2697829681022 +267000 ekin = 2.84840089865297 | erot = 1.9697381438014 | epot = -22.922895038939 | etot = -18.1047559964847 +268000 ekin = 2.88773992899444 | erot = 2.23404496611545 | epot = -23.0126109152364 | etot = -17.8908260201265 +269000 ekin = 2.95881152251259 | erot = 2.36308023135752 | epot = -23.0806209903755 | etot = -17.7587292365054 +270000 ekin = 3.19922667657043 | erot = 2.31987744595641 | epot = -23.0997207459548 | etot = -17.5806166234279 +271000 ekin = 3.30474443531607 | erot = 2.18146213267909 | epot = -23.0923869412848 | etot = -17.6061803732897 +272000 ekin = 3.38316630950222 | erot = 2.27626381008289 | epot = -23.0565644655524 | etot = -17.3971343459673 +273000 ekin = 3.44314429393663 | erot = 2.33103394910053 | epot = -22.998686348507 | etot = -17.2245081054698 +274000 ekin = 3.29733836463991 | erot = 2.3546068741269 | epot = -22.9061895162167 | etot = -17.2542442774499 +275000 ekin = 3.20483849389297 | erot = 2.17592485213262 | epot = -22.8033610976752 | etot = -17.4225977516496 +276000 ekin = 3.17952696643841 | erot = 2.53631962219384 | epot = -22.6964713302163 | etot = -16.980624741584 +277000 ekin = 3.04779312524477 | erot = 2.63224846283747 | epot = -22.5925250147671 | etot = -16.9124834266848 +278000 ekin = 2.88882241520594 | erot = 2.4429576877197 | epot = -22.5096077221471 | etot = -17.1778276192215 +279000 ekin = 2.7445805924286 | erot = 2.3468901491402 | epot = -22.4433740610139 | etot = -17.3519033194451 +280000 ekin = 2.7554105836729 | erot = 2.4011898984753 | epot = -22.3855374270778 | etot = -17.2289369449296 +281000 ekin = 2.66532300538253 | erot = 2.21704056459403 | epot = -22.3765161892641 | etot = -17.4941526192875 +282000 ekin = 2.60731940802889 | erot = 2.15906154555096 | epot = -22.392902036019 | etot = -17.6265210824392 +283000 ekin = 2.58513425203906 | erot = 2.06481653587231 | epot = -22.4081967019538 | etot = -17.7582459140425 +284000 ekin = 2.54858019457336 | erot = 2.24572478450568 | epot = -22.4445919263858 | etot = -17.6502869473068 +285000 ekin = 2.55758171617774 | erot = 2.76460913859724 | epot = -22.5141586593919 | etot = -17.1919678046169 +286000 ekin = 2.60821734500493 | erot = 3.16634932217225 | epot = -22.5929692498765 | etot = -16.8184025826993 +287000 ekin = 2.49254766601104 | erot = 3.15514661858268 | epot = -22.6449148716492 | etot = -16.9972205870554 +288000 ekin = 2.50066439821538 | erot = 3.4971940395516 | epot = -22.6803477105654 | etot = -16.6824892727984 +289000 ekin = 2.44598353504064 | erot = 3.34215032544757 | epot = -22.6895361095334 | etot = -16.9014022490452 +290000 ekin = 2.39359823072712 | erot = 3.1126844030724 | epot = -22.6698244131813 | etot = -17.1635417793818 +291000 ekin = 2.42617011831441 | erot = 2.85487514428664 | epot = -22.6626122342504 | etot = -17.3815669716493 +292000 ekin = 2.40772687076927 | erot = 2.75801742060114 | epot = -22.6754806613925 | etot = -17.5097363700221 +293000 ekin = 2.42154585346455 | erot = 2.56313321462444 | epot = -22.7028245536538 | etot = -17.7181454855648 +294000 ekin = 2.4728309166701 | erot = 2.92407822599839 | epot = -22.7233881302524 | etot = -17.3264789875839 +295000 ekin = 2.48250330737214 | erot = 2.66001264724756 | epot = -22.7516848410686 | etot = -17.6091688864489 +296000 ekin = 2.50738582337497 | erot = 2.53234484293205 | epot = -22.7873334660358 | etot = -17.7476027997287 +297000 ekin = 2.57517392062601 | erot = 2.82176475993532 | epot = -22.8071785750426 | etot = -17.4102398944812 +298000 ekin = 2.64719948459859 | erot = 2.59986611083047 | epot = -22.8000961016266 | etot = -17.5530305061975 +299000 ekin = 2.57794949271972 | erot = 2.50163391190629 | epot = -22.777423569021 | etot = -17.697840164395 +300000 ekin = 2.54202853433712 | erot = 2.50188796046296 | epot = -22.7359935186374 | etot = -17.6920770238373 +301000 ekin = 2.53853550508107 | erot = 2.33138966267648 | epot = -22.668055568127 | etot = -17.7981304003695 +302000 ekin = 2.54164672579203 | erot = 2.35968144693483 | epot = -22.6002854710846 | etot = -17.6989572983578 +303000 ekin = 2.55152004910016 | erot = 2.25570939719585 | epot = -22.5464912065881 | etot = -17.7392617602921 +304000 ekin = 2.43742201255282 | erot = 1.93302414776497 | epot = -22.4953520351473 | etot = -18.1249058748295 +305000 ekin = 2.37256740983357 | erot = 1.9990668631018 | epot = -22.4852720256447 | etot = -18.1136377527094 +306000 ekin = 2.33394239199429 | erot = 1.95361217330038 | epot = -22.4994393613204 | etot = -18.2118847960258 +307000 ekin = 2.36433385317698 | erot = 2.09819856998282 | epot = -22.5498835871991 | etot = -18.0873511640393 +308000 ekin = 2.39069887757527 | erot = 2.58247807487939 | epot = -22.6356145598509 | etot = -17.6624376073962 +309000 ekin = 2.42870516593962 | erot = 2.50601430493662 | epot = -22.7376993972854 | etot = -17.8029799264091 +310000 ekin = 2.59762961961 | erot = 2.86657561799367 | epot = -22.8270893622475 | etot = -17.3628841246438 +311000 ekin = 2.58045041487711 | erot = 3.2311264730769 | epot = -22.8820505528213 | etot = -17.0704736648673 +312000 ekin = 2.55765290476202 | erot = 3.46227005563475 | epot = -22.8938340197389 | etot = -16.8739110593421 +313000 ekin = 2.559441928848 | erot = 3.26655870580169 | epot = -22.8884040353447 | etot = -17.0624034006951 +314000 ekin = 2.66754752507797 | erot = 3.03950571405875 | epot = -22.8258761802468 | etot = -17.1188229411101 +315000 ekin = 2.73855283007327 | erot = 2.99016186621318 | epot = -22.7272216366889 | etot = -16.9985069404024 +316000 ekin = 2.80269198455227 | erot = 2.86307192976281 | epot = -22.5938909114046 | etot = -16.9281269970896 +317000 ekin = 2.93621184769345 | erot = 2.59361256238012 | epot = -22.4292070317099 | etot = -16.8993826216363 +318000 ekin = 2.89758526069563 | erot = 2.51740962219035 | epot = -22.2783865388305 | etot = -16.8633916559446 +319000 ekin = 2.91605528220969 | erot = 2.46065370098599 | epot = -22.133704436705 | etot = -16.7569954535093 +320000 ekin = 3.07107505335126 | erot = 2.32265497319528 | epot = -21.9969159416467 | etot = -16.6031859151001 +321000 ekin = 3.13741654111418 | erot = 2.10166654249796 | epot = -21.900308219471 | etot = -16.6612251358588 +322000 ekin = 3.25007976010091 | erot = 2.45741622170004 | epot = -21.8520535793255 | etot = -16.1445575975246 +323000 ekin = 3.23909847348115 | erot = 2.5340375320604 | epot = -21.8540021438702 | etot = -16.0808661383287 +324000 ekin = 3.38563358070232 | erot = 2.1731158940233 | epot = -21.9009098604863 | etot = -16.3421603857607 +325000 ekin = 3.34278974993512 | erot = 2.12874487522967 | epot = -21.9500890276596 | etot = -16.4785544024948 +326000 ekin = 3.38095563952734 | erot = 1.87895018746874 | epot = -21.9795682650696 | etot = -16.7196624380736 +327000 ekin = 3.38255419804517 | erot = 2.1588901822408 | epot = -22.0134841360964 | etot = -16.4720397558105 +328000 ekin = 3.40032271527504 | erot = 2.44697536300087 | epot = -22.023450759041 | etot = -16.1761526807651 +329000 ekin = 3.42165866167042 | erot = 2.23397608707607 | epot = -21.9965079843081 | etot = -16.3408732355616 +330000 ekin = 3.40495189589427 | erot = 2.16314285762156 | epot = -21.9196276290174 | etot = -16.3515328755016 +331000 ekin = 3.17548117127382 | erot = 2.09607585596633 | epot = -21.794498989011 | etot = -16.5229419617709 +332000 ekin = 2.98417545246665 | erot = 2.49335753705486 | epot = -21.6758679740327 | etot = -16.1983349845112 +333000 ekin = 2.88789613747813 | erot = 2.2559185916092 | epot = -21.5606249971909 | etot = -16.4168102681035 +334000 ekin = 2.72802815944269 | erot = 2.34583544867011 | epot = -21.5029467999943 | etot = -16.4290831918815 +335000 ekin = 2.67984094653357 | erot = 2.55944269027796 | epot = -21.5037191469947 | etot = -16.2644355101832 +336000 ekin = 2.69835695167784 | erot = 2.67075019722172 | epot = -21.5450631550404 | etot = -16.1759560061409 +337000 ekin = 2.58419106934189 | erot = 3.12853087323264 | epot = -21.643316836933 | etot = -15.9305948943585 +338000 ekin = 2.49996061258828 | erot = 3.1121867329201 | epot = -21.7506422483336 | etot = -16.1384949028252 +339000 ekin = 2.39574216262846 | erot = 3.0806358526705 | epot = -21.8692124850348 | etot = -16.3928344697358 +340000 ekin = 2.49232794145646 | erot = 2.980190991323 | epot = -21.9771878613074 | etot = -16.504668928528 +341000 ekin = 2.49715634905668 | erot = 2.90079807725765 | epot = -22.0570317432504 | etot = -16.6590773169361 +342000 ekin = 2.51716093069969 | erot = 2.82265055007444 | epot = -22.1164185335397 | etot = -16.7766070527655 +343000 ekin = 2.4860981088623 | erot = 2.72316461109174 | epot = -22.1874092656393 | etot = -16.9781465456852 +344000 ekin = 2.59185701101002 | erot = 2.80189377403278 | epot = -22.2240461219157 | etot = -16.8302953368729 +345000 ekin = 2.75203781955695 | erot = 2.78048504556998 | epot = -22.228777643338 | etot = -16.6962547782111 +346000 ekin = 2.81389530494878 | erot = 2.3340730613195 | epot = -22.2248537826432 | etot = -17.0768854163749 +347000 ekin = 2.9391210400536 | erot = 2.50008170041745 | epot = -22.249868336818 | etot = -16.810665596347 +348000 ekin = 2.96773185111312 | erot = 2.74343934252212 | epot = -22.2560808039814 | etot = -16.5449096103462 +349000 ekin = 3.13040986998843 | erot = 2.80190275823786 | epot = -22.2470744750918 | etot = -16.3147618468655 +350000 ekin = 3.08696501979119 | erot = 2.86847264663001 | epot = -22.2200203810508 | etot = -16.2645827146296 +351000 ekin = 3.09062650768665 | erot = 2.55040952388053 | epot = -22.219653345477 | etot = -16.5786173139098 +352000 ekin = 3.11537871248055 | erot = 2.20508138812274 | epot = -22.2132969704675 | etot = -16.8928368698642 +353000 ekin = 3.07156061276484 | erot = 2.27110385815633 | epot = -22.1942519415342 | etot = -16.851587470613 +354000 ekin = 3.03625905361608 | erot = 2.28070870858901 | epot = -22.1756814217729 | etot = -16.8587136595678 +355000 ekin = 3.05199381136594 | erot = 2.27451340050882 | epot = -22.1583132038245 | etot = -16.8318059919498 +356000 ekin = 3.08455685206842 | erot = 2.22987943802129 | epot = -22.1433269864766 | etot = -16.8288906963869 +357000 ekin = 3.05732303271321 | erot = 2.39309407849548 | epot = -22.1193520318396 | etot = -16.6689349206309 +358000 ekin = 3.1711006145134 | erot = 2.70306029074061 | epot = -22.11823298523 | etot = -16.244072079976 +359000 ekin = 3.16486963450204 | erot = 2.78686781955526 | epot = -22.1253692631306 | etot = -16.1736318090733 +360000 ekin = 3.13851448508906 | erot = 2.57867504445972 | epot = -22.1430585034903 | etot = -16.4258689739416 +361000 ekin = 3.1018046044078 | erot = 2.91879652221933 | epot = -22.1488150833326 | etot = -16.1282139567055 +362000 ekin = 3.05062554845306 | erot = 3.01028278746078 | epot = -22.1455190064011 | etot = -16.0846106704873 +363000 ekin = 3.05887916756207 | erot = 2.98286966442435 | epot = -22.1197448021474 | etot = -16.077995970161 +364000 ekin = 2.97835573270391 | erot = 3.15819469882605 | epot = -22.0865889777575 | etot = -15.9500385462276 +365000 ekin = 2.91386725267301 | erot = 3.01797244564511 | epot = -22.036734500504 | etot = -16.1048948021859 +366000 ekin = 2.84923441171881 | erot = 2.78629016923769 | epot = -21.9575039957298 | etot = -16.3219794147733 +367000 ekin = 2.68353251880628 | erot = 2.48104091468962 | epot = -21.89853718758 | etot = -16.7339637540841 +368000 ekin = 2.65983333900818 | erot = 2.52342977423083 | epot = -21.8801683018794 | etot = -16.6969051886404 +369000 ekin = 2.57098271373618 | erot = 2.13783387451323 | epot = -21.8712180667081 | etot = -17.1624014784587 +370000 ekin = 2.46719741991483 | erot = 2.19165130675158 | epot = -21.8880397158873 | etot = -17.2291909892209 +371000 ekin = 2.36101704058599 | erot = 2.37151178551915 | epot = -21.871259635484 | etot = -17.1387308093789 +372000 ekin = 2.35292349616034 | erot = 1.93814576615856 | epot = -21.8337068682175 | etot = -17.5426376058986 +373000 ekin = 2.22654652898943 | erot = 1.97312401893843 | epot = -21.7946812690266 | etot = -17.5950107210988 +374000 ekin = 2.10841533505376 | erot = 2.42321715998303 | epot = -21.7582816122237 | etot = -17.2266491171869 +375000 ekin = 2.09694600146948 | erot = 2.65841461817973 | epot = -21.7455351907437 | etot = -16.9901745710945 +376000 ekin = 2.01640282060124 | erot = 2.94267460873896 | epot = -21.7585878275113 | etot = -16.7995103981711 +377000 ekin = 1.96639420112318 | erot = 3.0881995707428 | epot = -21.7692932541815 | etot = -16.7146994823155 +378000 ekin = 1.8581802807931 | erot = 2.93893488746247 | epot = -21.7888291404588 | etot = -16.9917139722032 +379000 ekin = 1.80977620668707 | erot = 2.89686403333528 | epot = -21.8021607659804 | etot = -17.095520525958 +380000 ekin = 1.73240863049973 | erot = 3.31083227305488 | epot = -21.8040178365907 | etot = -16.7607769330361 +381000 ekin = 1.78593665245924 | erot = 3.0043788778956 | epot = -21.814619015938 | etot = -17.0243034855832 +382000 ekin = 1.81833924259092 | erot = 3.29223624038099 | epot = -21.8338308722139 | etot = -16.723255389242 +383000 ekin = 1.90372822779343 | erot = 3.2223723870211 | epot = -21.8485569566827 | etot = -16.7224563418682 +384000 ekin = 1.84908071228732 | erot = 3.12652639081496 | epot = -21.7977736604942 | etot = -16.8221665573919 +385000 ekin = 1.92406985540242 | erot = 2.87503823935547 | epot = -21.7109558633046 | etot = -16.9118477685467 +386000 ekin = 2.08459192251279 | erot = 2.45881013772448 | epot = -21.8127875838317 | etot = -17.2693855235944 +387000 ekin = 2.14831947455661 | erot = 2.58103233380232 | epot = -21.965778516454 | etot = -17.2364267080951 +388000 ekin = 2.20283399392827 | erot = 2.65764672350552 | epot = -22.0644231935264 | etot = -17.2039424760926 +389000 ekin = 2.20238885724334 | erot = 2.65111850895053 | epot = -22.1516234881391 | etot = -17.2981161219452 +390000 ekin = 2.24047588961197 | erot = 2.79913619901817 | epot = -22.2380523913913 | etot = -17.1984403027612 +391000 ekin = 2.27798913986017 | erot = 2.58277083989429 | epot = -22.3159667090675 | etot = -17.455206729313 +392000 ekin = 2.25449982760673 | erot = 2.37888824458204 | epot = -22.3605850592921 | etot = -17.7271969871034 +393000 ekin = 2.40321868579769 | erot = 2.29619394920021 | epot = -22.4007355614943 | etot = -17.7013229264964 +394000 ekin = 2.38472249136268 | erot = 2.02605124890775 | epot = -22.4166559581036 | etot = -18.0058822178332 +395000 ekin = 2.35870737602683 | erot = 2.13809618093391 | epot = -22.46183889125 | etot = -17.9650353342893 +396000 ekin = 2.36594751638176 | erot = 2.35329585924248 | epot = -22.4900242189752 | etot = -17.770780843351 +397000 ekin = 2.32162964157149 | erot = 2.38815965169872 | epot = -22.5051745520065 | etot = -17.7953852587363 +398000 ekin = 2.2809317117681 | erot = 2.45784979337986 | epot = -22.4904502460558 | etot = -17.7516687409078 +399000 ekin = 2.24440009076072 | erot = 2.20375095522972 | epot = -22.4593286712297 | etot = -18.0111776252393 +400000 ekin = 2.21650351836305 | erot = 2.11035067120488 | epot = -22.4071568047281 | etot = -18.0803026151602 +401000 ekin = 2.18808947871535 | erot = 2.05046808146139 | epot = -22.3505439740505 | etot = -18.1119864138738 +402000 ekin = 2.16649391253901 | erot = 2.14799860386812 | epot = -22.268256251652 | etot = -17.9537637352449 +403000 ekin = 2.28466204544573 | erot = 2.18910683075383 | epot = -22.2050986712119 | etot = -17.7313297950123 +404000 ekin = 2.34692059996724 | erot = 2.09828665659982 | epot = -22.1538027009538 | etot = -17.7085954443867 +405000 ekin = 2.4405679209828 | erot = 1.95202235520055 | epot = -22.1290600615596 | etot = -17.7364697853763 +406000 ekin = 2.51200179837241 | erot = 1.84480550716527 | epot = -22.1228718442874 | etot = -17.7660645387498 +407000 ekin = 2.46779728542654 | erot = 1.95715570890835 | epot = -22.1207033013073 | etot = -17.6957503069724 +408000 ekin = 2.67524377663759 | erot = 2.25989223488927 | epot = -22.1391777417951 | etot = -17.2040417302682 +409000 ekin = 2.66315255700294 | erot = 2.37555491225749 | epot = -22.1303194186109 | etot = -17.0916119493505 +410000 ekin = 2.65203478218384 | erot = 2.35306567100159 | epot = -22.1147712842536 | etot = -17.1096708310682 +411000 ekin = 2.6665921727395 | erot = 2.24630383870687 | epot = -22.1012745566864 | etot = -17.18837854524 +412000 ekin = 2.71788228424455 | erot = 2.0599452609842 | epot = -22.08547529968 | etot = -17.3076477544513 +413000 ekin = 2.9180284813538 | erot = 2.11234467836748 | epot = -22.0711624066711 | etot = -17.0407892469498 +414000 ekin = 2.96559563750791 | erot = 2.00652755440308 | epot = -22.0704517319952 | etot = -17.0983285400842 +415000 ekin = 2.9403339874136 | erot = 2.1506636721416 | epot = -22.0908184253288 | etot = -16.9998207657736 +416000 ekin = 3.01308617564487 | erot = 2.30018045105578 | epot = -22.1467565517931 | etot = -16.8334899250925 +417000 ekin = 2.99189829031787 | erot = 2.38541146259451 | epot = -22.2119953988622 | etot = -16.8346856459498 +418000 ekin = 2.92450258607176 | erot = 2.60659083472735 | epot = -22.2670317375586 | etot = -16.7359383167595 +419000 ekin = 3.02248435904785 | erot = 2.56863874909495 | epot = -22.3092445703347 | etot = -16.7181214621919 +420000 ekin = 3.11629989898236 | erot = 2.19357614992643 | epot = -22.3521371010171 | etot = -17.0422610521083 +421000 ekin = 3.09888957739381 | erot = 2.50768144705348 | epot = -22.4424742155049 | etot = -16.8359031910577 +422000 ekin = 3.22879455450154 | erot = 2.7281466432388 | epot = -22.5663066955684 | etot = -16.609365497828 +423000 ekin = 3.30665671531864 | erot = 2.51591677609467 | epot = -22.6645305507578 | etot = -16.8419570593445 +424000 ekin = 3.37246731972731 | erot = 2.34745055602907 | epot = -22.727642618393 | etot = -17.0077247426366 +425000 ekin = 3.43841525686891 | erot = 2.13655704811661 | epot = -22.7531787907648 | etot = -17.1782064857792 +426000 ekin = 3.39533061745582 | erot = 2.09679686908525 | epot = -22.7598072190452 | etot = -17.2676797325041 +427000 ekin = 3.39111059944188 | erot = 2.09557295937 | epot = -22.7548111473876 | etot = -17.2681275885757 +428000 ekin = 3.31614466866169 | erot = 2.03921223078323 | epot = -22.7608817388065 | etot = -17.4055248393615 +429000 ekin = 3.32919751126109 | erot = 2.28907058183506 | epot = -22.7667239471956 | etot = -17.1484558540995 +430000 ekin = 3.20916903929704 | erot = 2.24711750120359 | epot = -22.7569862329286 | etot = -17.3006996924279 +431000 ekin = 3.21784537917498 | erot = 2.11449131463102 | epot = -22.7330752234491 | etot = -17.4007385296431 +432000 ekin = 3.05825965277366 | erot = 2.1280245777588 | epot = -22.7058311036753 | etot = -17.5195468731428 +433000 ekin = 3.04999159233165 | erot = 2.12377304692495 | epot = -22.6927692042268 | etot = -17.5190045649702 +434000 ekin = 2.97281689578993 | erot = 2.06268809983407 | epot = -22.6735691335098 | etot = -17.6380641378858 +435000 ekin = 2.94081881992646 | erot = 2.27500624558154 | epot = -22.6471201429009 | etot = -17.4312950773929 +436000 ekin = 2.76300260327166 | erot = 2.14872430130916 | epot = -22.6178894405034 | etot = -17.7061625359226 +437000 ekin = 2.59429812875475 | erot = 1.81211382552894 | epot = -22.595485084217 | etot = -18.1890731299333 +438000 ekin = 2.55606503620585 | erot = 2.0179868480706 | epot = -22.5948271221481 | etot = -18.0207752378717 +439000 ekin = 2.53154376315499 | erot = 2.19299208744614 | epot = -22.6163361970742 | etot = -17.891800346473 +440000 ekin = 2.40438990342985 | erot = 2.39730485059928 | epot = -22.6417525467574 | etot = -17.8400577927283 +441000 ekin = 2.39311316134443 | erot = 2.20887829122785 | epot = -22.6584374753817 | etot = -18.0564460228094 +442000 ekin = 2.33774628968778 | erot = 2.27924438602919 | epot = -22.6901952471932 | etot = -18.0732045714763 +443000 ekin = 2.29577071148444 | erot = 2.13681932629555 | epot = -22.7383184381274 | etot = -18.3057284003474 +444000 ekin = 2.23794629484161 | erot = 2.26441379885369 | epot = -22.7861053898433 | etot = -18.2837452961479 +445000 ekin = 2.29545526298793 | erot = 2.21483552932775 | epot = -22.8258649969131 | etot = -18.3155742045974 +446000 ekin = 2.30609557124264 | erot = 2.31380080271873 | epot = -22.8648768729171 | etot = -18.2449804989557 +447000 ekin = 2.3400431119763 | erot = 2.11921527275252 | epot = -22.8964565927018 | etot = -18.437198207973 +448000 ekin = 2.31891408584095 | erot = 1.89336279102554 | epot = -22.9133862874843 | etot = -18.7011094106178 +449000 ekin = 2.50108402662084 | erot = 2.14275389718692 | epot = -22.930633005168 | etot = -18.2867950813603 +450000 ekin = 2.5680115489325 | erot = 2.1703072011048 | epot = -22.9343126165985 | etot = -18.1959938665612 +451000 ekin = 2.56623797742048 | erot = 2.48936702406197 | epot = -22.9565813788787 | etot = -17.9009763773962 +452000 ekin = 2.58271965200715 | erot = 2.71036974079266 | epot = -22.969892761014 | etot = -17.6768033682142 +453000 ekin = 2.57528128095339 | erot = 2.42064719168856 | epot = -22.9718770494986 | etot = -17.9759485768567 +454000 ekin = 2.67501362163761 | erot = 2.16830940597265 | epot = -22.954282826857 | etot = -18.1109597992467 +455000 ekin = 2.56489981687937 | erot = 2.42902486734868 | epot = -22.9396963254752 | etot = -17.9457716412471 +456000 ekin = 2.70565104056166 | erot = 2.41758826939476 | epot = -22.93942784522 | etot = -17.8161885352635 +457000 ekin = 2.6720211004305 | erot = 2.33461800850212 | epot = -22.966154109974 | etot = -17.9595150010414 +458000 ekin = 2.80341163315569 | erot = 2.09116834812238 | epot = -22.9873787877664 | etot = -18.0927988064884 +459000 ekin = 2.88302679195828 | erot = 2.11686421326537 | epot = -22.9983193137535 | etot = -17.9984283085298 +460000 ekin = 2.80959444443701 | erot = 1.91875534890938 | epot = -22.9899489536659 | etot = -18.2615991603195 +461000 ekin = 2.74655544888584 | erot = 2.00712299964627 | epot = -22.9641927476617 | etot = -18.2105142991295 +462000 ekin = 2.69410871293408 | erot = 1.85692462055059 | epot = -22.9396822663687 | etot = -18.388648932884 +463000 ekin = 2.68405751272921 | erot = 1.72122902844385 | epot = -22.920625445423 | etot = -18.51533890425 +464000 ekin = 2.68220436609129 | erot = 1.82183499702516 | epot = -22.902100071716 | etot = -18.3980607085995 +465000 ekin = 2.72690747044742 | erot = 1.76672692428737 | epot = -22.8835808325682 | etot = -18.3899464378335 +466000 ekin = 2.76097376291825 | erot = 1.45315546635129 | epot = -22.8532324895852 | etot = -18.6391032603157 +467000 ekin = 2.70206815185883 | erot = 1.48571966445427 | epot = -22.8038556347775 | etot = -18.6160678184644 +468000 ekin = 2.5468378285447 | erot = 1.46932624584375 | epot = -22.7393489246085 | etot = -18.72318485022 +469000 ekin = 2.57325964052969 | erot = 1.72667647792953 | epot = -22.6884895500973 | etot = -18.3885534316381 +470000 ekin = 2.54097506641283 | erot = 1.39019831696538 | epot = -22.6354294232224 | etot = -18.7042560398442 +471000 ekin = 2.53075144531188 | erot = 1.56973268857361 | epot = -22.5872254672437 | etot = -18.4867413333582 +472000 ekin = 2.48686143209695 | erot = 1.63608646497309 | epot = -22.5386230972985 | etot = -18.4156752002285 +473000 ekin = 2.42292267545319 | erot = 1.87228271405934 | epot = -22.5112867940746 | etot = -18.2160814045621 +474000 ekin = 2.50613933288665 | erot = 2.0952416911658 | epot = -22.5009126606675 | etot = -17.8995316366151 +475000 ekin = 2.45603005290409 | erot = 1.85917779264061 | epot = -22.5137202723094 | etot = -18.1985124267647 +476000 ekin = 2.3346853402221 | erot = 2.0264560210282 | epot = -22.5553111044059 | etot = -18.1941697431556 +477000 ekin = 2.45891726578721 | erot = 2.02023615759308 | epot = -22.6158128757705 | etot = -18.1366594523902 +478000 ekin = 2.41477886253645 | erot = 2.43026093865231 | epot = -22.6679361141587 | etot = -17.8228963129699 +479000 ekin = 2.32198252632126 | erot = 2.32644468281383 | epot = -22.7087553607369 | etot = -18.0603281516018 +480000 ekin = 2.3558894173607 | erot = 2.3595465710013 | epot = -22.7435251879185 | etot = -18.0280891995565 +481000 ekin = 2.284520892779 | erot = 2.2043085242519 | epot = -22.7608284363972 | etot = -18.2719990193663 +482000 ekin = 2.32256646764216 | erot = 2.41557913055296 | epot = -22.7741831402844 | etot = -18.0360375420892 +483000 ekin = 2.27205927409901 | erot = 2.56178717087227 | epot = -22.7728224994831 | etot = -17.9389760545118 +484000 ekin = 2.37993337782981 | erot = 2.66126649810811 | epot = -22.7416478008891 | etot = -17.7004479249512 +485000 ekin = 2.38190748927818 | erot = 2.61854512767477 | epot = -22.7119334579282 | etot = -17.7114808409752 +486000 ekin = 2.3341846650688 | erot = 2.46925253909111 | epot = -22.6824493106805 | etot = -17.8790121065206 +487000 ekin = 2.18094133411115 | erot = 2.69390883740088 | epot = -22.6720546869386 | etot = -17.7972045154266 +488000 ekin = 2.11650686044404 | erot = 2.55325406947426 | epot = -22.6638056402425 | etot = -17.9940447103242 +489000 ekin = 2.21431283780025 | erot = 2.61470772093261 | epot = -22.6573831222825 | etot = -17.8283625635497 +490000 ekin = 2.2177697789255 | erot = 2.23500339456076 | epot = -22.5741440270901 | etot = -18.1213708536038 +491000 ekin = 2.2743268285736 | erot = 1.88817054321361 | epot = -22.4373592688795 | etot = -18.2748618970923 +492000 ekin = 2.53138272091331 | erot = 1.96744277498725 | epot = -22.4175140127838 | etot = -17.9186885168832 +493000 ekin = 2.71682060136924 | erot = 2.08719543513555 | epot = -22.5173229601061 | etot = -17.7133069236013 +494000 ekin = 2.79234310962882 | erot = 1.83822122501509 | epot = -22.5447051999101 | etot = -17.9141408652662 +495000 ekin = 2.76785459319896 | erot = 1.73774545925586 | epot = -22.5287157975834 | etot = -18.0231157451285 +496000 ekin = 2.84739375420049 | erot = 1.56846128670001 | epot = -22.5241542479137 | etot = -18.1082992070132 +497000 ekin = 2.69680214844421 | erot = 1.74348040544602 | epot = -22.5144404613581 | etot = -18.0741579074679 +498000 ekin = 2.62941704239962 | erot = 1.98455622913402 | epot = -22.5178632839582 | etot = -17.9038900124246 +499000 ekin = 2.64804818917005 | erot = 2.28765209546407 | epot = -22.5255155919976 | etot = -17.5898153073635 +500000 ekin = 2.62333387127775 | erot = 2.24107414888815 | epot = -22.5402092035982 | etot = -17.6758011834323 +501000 ekin = 2.58728609470098 | erot = 2.55153168646058 | epot = -22.5581971333472 | etot = -17.4193793521857 +502000 ekin = 2.57438529667224 | erot = 2.59775936587093 | epot = -22.5744776891821 | etot = -17.4023330266389 +503000 ekin = 2.68620055952013 | erot = 2.57830069566415 | epot = -22.5848671752325 | etot = -17.3203659200482 +504000 ekin = 2.70861631349713 | erot = 2.63136597642924 | epot = -22.5422463026807 | etot = -17.2022640127543 +505000 ekin = 2.81322601719058 | erot = 2.35620405508421 | epot = -22.4713277487551 | etot = -17.3018976764803 +506000 ekin = 2.75875978790581 | erot = 2.2811420027319 | epot = -22.4152453500929 | etot = -17.3753435594552 +507000 ekin = 2.76795437715432 | erot = 2.08516805530083 | epot = -22.3599249092895 | etot = -17.5068024768344 +508000 ekin = 2.73683686247801 | erot = 2.23436615836136 | epot = -22.3104902501594 | etot = -17.33928722932 +509000 ekin = 2.78730220151846 | erot = 2.42925226467485 | epot = -22.2669837867327 | etot = -17.0504293205394 +510000 ekin = 2.70408252089242 | erot = 2.30581628327713 | epot = -22.2411716050792 | etot = -17.2312728009097 +511000 ekin = 2.61818706333878 | erot = 2.32198772005124 | epot = -22.2054755882157 | etot = -17.2653008048257 +512000 ekin = 2.6266656789872 | erot = 2.16861742931871 | epot = -22.1496493249526 | etot = -17.3543662166467 +513000 ekin = 2.62864579756464 | erot = 2.28017839888773 | epot = -22.0962074035282 | etot = -17.1873832070758 +514000 ekin = 2.62144790591378 | erot = 2.41032584829392 | epot = -22.0606978370588 | etot = -17.0289240828511 +515000 ekin = 2.4182266596636 | erot = 2.52539385006922 | epot = -22.0307261613953 | etot = -17.0871056516624 +516000 ekin = 2.50897552241983 | erot = 2.78752662759895 | epot = -21.9672371157169 | etot = -16.6707349656981 +517000 ekin = 2.49803351393489 | erot = 2.61327470143936 | epot = -21.8908910019269 | etot = -16.7795827865527 +518000 ekin = 2.40588427132963 | erot = 2.6049652024787 | epot = -21.8271402944051 | etot = -16.8162908205968 +519000 ekin = 2.30783192859372 | erot = 2.28376487382996 | epot = -21.7720265250267 | etot = -17.180429722603 +520000 ekin = 2.2761642305819 | erot = 2.29434994860407 | epot = -21.7128184146401 | etot = -17.1423042354541 +521000 ekin = 2.24914668110677 | erot = 2.36897117879091 | epot = -21.6721321359537 | etot = -17.054014276056 +522000 ekin = 2.35364771784226 | erot = 2.3669509768879 | epot = -21.6628523798145 | etot = -16.9422536850843 +523000 ekin = 2.37618272265833 | erot = 2.13303138965069 | epot = -21.7051372318526 | etot = -17.1959231195436 +524000 ekin = 2.49723384027368 | erot = 2.2402387265416 | epot = -21.782377913726 | etot = -17.0449053469107 +525000 ekin = 2.46375747660483 | erot = 2.51521139084649 | epot = -21.8666578962014 | etot = -16.8876890287501 +526000 ekin = 2.48852380798094 | erot = 2.58777847976814 | epot = -21.9290082944792 | etot = -16.8527060067301 +527000 ekin = 2.56408998824203 | erot = 2.71602192536799 | epot = -21.9877682670139 | etot = -16.7076563534039 +528000 ekin = 2.56498509318779 | erot = 2.76910231594627 | epot = -22.0494190498077 | etot = -16.7153316406737 +529000 ekin = 2.49392950866803 | erot = 2.90081498188824 | epot = -22.0953259392657 | etot = -16.7005814487095 +530000 ekin = 2.55943772908022 | erot = 3.45143762749438 | epot = -22.1238951653049 | etot = -16.1130198087303 +531000 ekin = 2.62008230330594 | erot = 3.4102956933902 | epot = -22.1596065217834 | etot = -16.1292285250873 +532000 ekin = 2.64345831357253 | erot = 3.25189148347864 | epot = -22.2210179597453 | etot = -16.3256681626941 +533000 ekin = 2.66248857759365 | erot = 3.12130181040678 | epot = -22.293854504249 | etot = -16.5100641162486 +534000 ekin = 2.57837832781878 | erot = 3.40672270429757 | epot = -22.3945209938965 | etot = -16.4094199617801 +535000 ekin = 2.54988429096273 | erot = 3.48601096999932 | epot = -22.4965663420717 | etot = -16.4606710811097 +536000 ekin = 2.54332535815076 | erot = 3.38741257391199 | epot = -22.5966447962839 | etot = -16.6659068642212 +537000 ekin = 2.51621672082883 | erot = 3.49541286485898 | epot = -22.7221660584811 | etot = -16.7105364727933 +538000 ekin = 2.55164682489481 | erot = 3.74760630845831 | epot = -22.8591125937166 | etot = -16.5598594603634 +539000 ekin = 2.58092295425592 | erot = 3.80698168734295 | epot = -22.9765606947834 | etot = -16.5886560531845 +540000 ekin = 2.51008871731657 | erot = 3.80582456583147 | epot = -22.9798947810034 | etot = -16.6639814978553 +541000 ekin = 2.46719015764005 | erot = 3.50395862401716 | epot = -22.843108726957 | etot = -16.8719599452998 +542000 ekin = 2.59107475639072 | erot = 3.17066662624118 | epot = -22.8744258545949 | etot = -17.112684471963 +543000 ekin = 2.63620201361468 | erot = 3.06589292292618 | epot = -23.0791931656966 | etot = -17.3770982291557 +544000 ekin = 2.7624303384 | erot = 2.75752131636948 | epot = -23.1902839993582 | etot = -17.6703323445887 +545000 ekin = 2.77751893807181 | erot = 2.90000680655531 | epot = -23.2046062023305 | etot = -17.5270804577034 +546000 ekin = 2.7805950236307 | erot = 2.54289051406649 | epot = -23.2005103103105 | etot = -17.8770247726133 +547000 ekin = 2.81545617905238 | erot = 2.47192481242806 | epot = -23.1718555968601 | etot = -17.8844746053796 +548000 ekin = 2.79144209452802 | erot = 2.80250244565785 | epot = -23.1234791781377 | etot = -17.5295346379518 +549000 ekin = 2.75373348946721 | erot = 2.71813060504065 | epot = -23.0602788235303 | etot = -17.5884147290224 +550000 ekin = 2.68546541277429 | erot = 2.77855841780863 | epot = -22.9807527132684 | etot = -17.5167288826854 +551000 ekin = 2.63458963816036 | erot = 2.84363646369263 | epot = -22.8852605151351 | etot = -17.4070344132821 +552000 ekin = 2.65549146174195 | erot = 2.88006578689767 | epot = -22.7742141173519 | etot = -17.2386568687123 +553000 ekin = 2.61257263960443 | erot = 2.50580069544582 | epot = -22.6366728838902 | etot = -17.5182995488399 +554000 ekin = 2.55042887500034 | erot = 2.45156308445378 | epot = -22.5169799021636 | etot = -17.5149879427095 +555000 ekin = 2.4877174092021 | erot = 2.4195997835835 | epot = -22.4015661830961 | etot = -17.4942489903105 +556000 ekin = 2.43741510652919 | erot = 2.45751361710331 | epot = -22.292881083487 | etot = -17.3979523598545 +557000 ekin = 2.35602361024345 | erot = 2.35108817931542 | epot = -22.2068336513712 | etot = -17.4997218618123 +558000 ekin = 2.29845334881496 | erot = 2.47944197593295 | epot = -22.1269301143066 | etot = -17.3490347895587 +559000 ekin = 2.30547484128393 | erot = 2.43861674436445 | epot = -22.0431486095149 | etot = -17.2990570238665 +560000 ekin = 2.27735914776848 | erot = 2.22067768733756 | epot = -21.9730451699076 | etot = -17.4750083348016 +561000 ekin = 2.29286875562462 | erot = 2.11991684539843 | epot = -21.9034779049411 | etot = -17.490692303918 +562000 ekin = 2.19274483675775 | erot = 2.46930771586795 | epot = -21.8893960999879 | etot = -17.2273435473622 +563000 ekin = 2.25507955004823 | erot = 2.41065657987137 | epot = -21.9034392529016 | etot = -17.237703122982 +564000 ekin = 2.40459323350298 | erot = 2.24328259671745 | epot = -21.9404208075869 | etot = -17.2925449773664 +565000 ekin = 2.45683133378064 | erot = 2.27185510495041 | epot = -22.0074255927212 | etot = -17.2787391539901 +566000 ekin = 2.40141767311459 | erot = 2.21041354599862 | epot = -22.0735209036129 | etot = -17.4616896844997 +567000 ekin = 2.4457477052997 | erot = 2.11328940794165 | epot = -22.1387930635638 | etot = -17.5797559503224 +568000 ekin = 2.42570050072055 | erot = 2.18749548652437 | epot = -22.1800917698723 | etot = -17.5668957826274 +569000 ekin = 2.41454722540317 | erot = 2.10107949642201 | epot = -22.2121048457964 | etot = -17.6964781239712 +570000 ekin = 2.2989763814642 | erot = 2.04752727974981 | epot = -22.2369346580044 | etot = -17.8904309967904 +571000 ekin = 2.37657622585365 | erot = 2.05748511989246 | epot = -22.2528258700709 | etot = -17.8187645243248 +572000 ekin = 2.3168225167925 | erot = 2.58991099215539 | epot = -22.2496997094431 | etot = -17.3429662004952 +573000 ekin = 2.3040067160629 | erot = 2.31011895599928 | epot = -22.2262777020441 | etot = -17.6121520299819 +574000 ekin = 2.2203291203695 | erot = 2.34605820626859 | epot = -22.1986731397123 | etot = -17.6322858130742 +575000 ekin = 2.32899896279942 | erot = 2.14115178550434 | epot = -22.1599463152592 | etot = -17.6897955669555 +576000 ekin = 2.39677965647551 | erot = 2.16319777458983 | epot = -22.1106499071576 | etot = -17.5506724760922 +577000 ekin = 2.34165067357812 | erot = 1.93700136472043 | epot = -22.0653568060897 | etot = -17.7867047677912 +578000 ekin = 2.16459341404791 | erot = 1.94455021171713 | epot = -22.0220297065974 | etot = -17.9128860808324 +579000 ekin = 2.10243284337417 | erot = 1.93292394186435 | epot = -21.9718679160588 | etot = -17.9365111308202 +580000 ekin = 1.99604497344175 | erot = 1.95521625056201 | epot = -21.9148231396271 | etot = -17.9635619156233 +581000 ekin = 1.96384176915015 | erot = 1.99100077453193 | epot = -21.8663464602612 | etot = -17.9115039165791 +582000 ekin = 1.86034078875954 | erot = 1.90507522813595 | epot = -21.8442116641843 | etot = -18.0787956472888 +583000 ekin = 1.71909602928119 | erot = 1.97209600265413 | epot = -21.8622366159147 | etot = -18.1710445839794 +584000 ekin = 1.703647421171 | erot = 1.84090438363609 | epot = -21.9097350864251 | etot = -18.365183281618 +585000 ekin = 1.74431579790209 | erot = 2.03905704940609 | epot = -21.9890373916311 | etot = -18.2056645443229 +586000 ekin = 1.73466674324848 | erot = 1.83902306942848 | epot = -22.0843760980402 | etot = -18.5106862853632 +587000 ekin = 1.69495214035969 | erot = 2.05654584168949 | epot = -22.1748305300913 | etot = -18.4233325480421 +588000 ekin = 1.81991084277846 | erot = 2.03271452479352 | epot = -22.2619123801789 | etot = -18.4092870126069 +589000 ekin = 1.7577411459267 | erot = 2.09107160464902 | epot = -22.3245174454578 | etot = -18.4757046948821 +590000 ekin = 1.72192880825669 | erot = 2.02708321623578 | epot = -22.3712739626591 | etot = -18.6222619381666 +591000 ekin = 1.7680149700417 | erot = 2.19934356351431 | epot = -22.4026553786928 | etot = -18.4352968451368 +592000 ekin = 1.73818904167481 | erot = 2.31753844822573 | epot = -22.4297727542857 | etot = -18.3740452643852 +593000 ekin = 1.74423680346919 | erot = 2.35378967969673 | epot = -22.4309363170804 | etot = -18.3329098339145 +594000 ekin = 1.74360225576695 | erot = 1.98671317855359 | epot = -22.3849580162802 | etot = -18.6546425819596 +595000 ekin = 1.8259762247913 | erot = 2.13309374747876 | epot = -22.3903093107667 | etot = -18.4312393384966 +596000 ekin = 1.88347190280853 | erot = 2.21700247043607 | epot = -22.4390117320798 | etot = -18.3385373588352 +597000 ekin = 1.85682865820145 | erot = 2.22335853873402 | epot = -22.4665965332843 | etot = -18.3864093363488 +598000 ekin = 1.90006820905248 | erot = 2.42053542571092 | epot = -22.4694279641808 | etot = -18.1488243294174 +599000 ekin = 1.90071729874358 | erot = 2.59878396537153 | epot = -22.4910623963927 | etot = -17.9915611322776 +600000 ekin = 1.97752963691671 | erot = 2.72441502124577 | epot = -22.5477576362777 | etot = -17.8458129781152 +601000 ekin = 1.85698550625183 | erot = 2.88505630055983 | epot = -22.601413276632 | etot = -17.8593714698203 +602000 ekin = 1.85670612852391 | erot = 2.9924675577216 | epot = -22.6585474549208 | etot = -17.8093737686753 +603000 ekin = 1.86635938777726 | erot = 2.7946692567766 | epot = -22.7047123446179 | etot = -18.043683700064 +604000 ekin = 1.85627372221482 | erot = 2.96454267326802 | epot = -22.7247435540802 | etot = -17.9039271585974 +605000 ekin = 1.90713526215432 | erot = 2.83334095597306 | epot = -22.7033988480802 | etot = -17.9629226299528 +606000 ekin = 1.97855456734139 | erot = 2.4416881433075 | epot = -22.6272048618402 | etot = -18.2069621511913 +607000 ekin = 2.01266482611061 | erot = 2.45716329068746 | epot = -22.5070850149334 | etot = -18.0372568981353 +608000 ekin = 2.12878560429542 | erot = 2.31425337484033 | epot = -22.3497088958721 | etot = -17.9066699167364 +609000 ekin = 2.06312041868305 | erot = 2.11817811077744 | epot = -22.1990535325682 | etot = -18.0177550031077 +610000 ekin = 2.16915995218525 | erot = 2.15710310478974 | epot = -22.0738713202684 | etot = -17.7476082632935 +611000 ekin = 2.2479062777385 | erot = 2.44524506443981 | epot = -21.9773927987227 | etot = -17.2842414565444 +612000 ekin = 2.33407663304688 | erot = 2.43880885419943 | epot = -21.915819412039 | etot = -17.1429339247927 +613000 ekin = 2.4862713655459 | erot = 2.04564905753212 | epot = -21.9014181358314 | etot = -17.3694977127534 +614000 ekin = 2.63092379207172 | erot = 1.78137353630906 | epot = -21.9268892251557 | etot = -17.514591896775 +615000 ekin = 2.76847753887656 | erot = 1.74704506635928 | epot = -22.0144396036921 | etot = -17.4989169984563 +616000 ekin = 2.91908707455724 | erot = 1.7829061327169 | epot = -22.118601225114 | etot = -17.4166080178398 +617000 ekin = 3.15203249393298 | erot = 1.78303328673794 | epot = -22.2256012419584 | etot = -17.2905354612875 +618000 ekin = 3.31119378517929 | erot = 1.96412968205649 | epot = -22.3133840086656 | etot = -17.0380605414298 +619000 ekin = 3.47590250528842 | erot = 1.76611683746803 | epot = -22.3772219575797 | etot = -17.1352026148232 +620000 ekin = 3.48874988045414 | erot = 1.89528011242398 | epot = -22.4384551139398 | etot = -17.0544251210617 +621000 ekin = 3.6162246198138 | erot = 1.99344049296405 | epot = -22.4893103152157 | etot = -16.8796452024379 +622000 ekin = 3.58399773461891 | erot = 1.74513664213456 | epot = -22.4803416552216 | etot = -17.1512072784681 +623000 ekin = 3.63032006314557 | erot = 1.71430163919976 | epot = -22.4430926293461 | etot = -17.0984709270008 +624000 ekin = 3.65855713197028 | erot = 1.69922484729345 | epot = -22.3868122910147 | etot = -17.0290303117509 +625000 ekin = 3.60887827930814 | erot = 1.53990637330195 | epot = -22.3164178534658 | etot = -17.1676332008557 +626000 ekin = 3.5266046023718 | erot = 1.50586548866505 | epot = -22.2442897351173 | etot = -17.2118196440805 +627000 ekin = 3.50343711770174 | erot = 1.65554299653921 | epot = -22.1699228898753 | etot = -17.0109427756344 +628000 ekin = 3.39027059126337 | erot = 1.7516727323576 | epot = -22.0882385302028 | etot = -16.9462952065818 +629000 ekin = 3.23988150916915 | erot = 1.71907571962443 | epot = -21.9985657464086 | etot = -17.0396085176151 +630000 ekin = 3.19313977959945 | erot = 1.92181644528356 | epot = -21.9264321634453 | etot = -16.8114759385623 +631000 ekin = 3.16387923134672 | erot = 1.95916493180211 | epot = -21.8395694883598 | etot = -16.7165253252109 +632000 ekin = 3.14859471403509 | erot = 1.97621264135338 | epot = -21.7846629506645 | etot = -16.659855595276 +633000 ekin = 3.21562845702806 | erot = 2.00714201834293 | epot = -21.7459219259817 | etot = -16.5231514506108 +634000 ekin = 3.18996985450964 | erot = 2.01201311569096 | epot = -21.7056771658783 | etot = -16.5036941956777 +635000 ekin = 3.09651235720975 | erot = 1.73602275759662 | epot = -21.6544424588022 | etot = -16.8219073439959 +636000 ekin = 2.92860815615002 | erot = 1.85589302961923 | epot = -21.6235143680234 | etot = -16.8390131822541 +637000 ekin = 2.9145049294062 | erot = 1.98660531398791 | epot = -21.619133666584 | etot = -16.7180234231899 +638000 ekin = 2.9886464322491 | erot = 2.52300956640128 | epot = -21.6153555894526 | etot = -16.1036995908022 +639000 ekin = 2.82285402890259 | erot = 2.58031703406081 | epot = -21.5893617816824 | etot = -16.186190718719 +640000 ekin = 2.87726879521924 | erot = 2.71639270851165 | epot = -21.5512867369316 | etot = -15.9576252332007 +641000 ekin = 2.95903007169291 | erot = 2.43559640758676 | epot = -21.5137572402018 | etot = -16.1191307609221 +642000 ekin = 2.9620413382774 | erot = 2.50073908911551 | epot = -21.4303396746003 | etot = -15.9675592472074 +643000 ekin = 2.95135321760972 | erot = 2.18430881955701 | epot = -21.3830067810418 | etot = -16.2473447438751 +644000 ekin = 2.8946147226303 | erot = 2.24797742659791 | epot = -21.3844502347307 | etot = -16.2418580855025 +645000 ekin = 2.95435208333424 | erot = 2.48214942109052 | epot = -21.3637410798343 | etot = -15.9272395754095 +646000 ekin = 2.9055672357566 | erot = 2.30743635404266 | epot = -21.3137753959635 | etot = -16.1007718061642 +647000 ekin = 2.90760512758757 | erot = 2.34216740244697 | epot = -21.2632699171358 | etot = -16.0134973871012 +648000 ekin = 2.85798779133643 | erot = 2.18813680751306 | epot = -21.2316650481513 | etot = -16.1855404493018 +649000 ekin = 2.8011055300675 | erot = 1.99789309268243 | epot = -21.2271459685494 | etot = -16.4281473457995 +650000 ekin = 2.78705126935857 | erot = 2.05433186051859 | epot = -21.2258730978759 | etot = -16.3844899679987 +651000 ekin = 2.82981122207047 | erot = 2.24476751486992 | epot = -21.2549338926243 | etot = -16.1803551556839 +652000 ekin = 2.81187017826173 | erot = 2.46541600128328 | epot = -21.3104029656997 | etot = -16.0331167861547 +653000 ekin = 2.97461611593627 | erot = 2.32074630167001 | epot = -21.3681399998172 | etot = -16.0727775822109 +654000 ekin = 2.88164611559566 | erot = 2.38213902831403 | epot = -21.3981318593913 | etot = -16.1343467154816 +655000 ekin = 2.94913378760669 | erot = 2.34812868784313 | epot = -21.4113698116756 | etot = -16.1141073362258 +656000 ekin = 2.89233729061902 | erot = 2.39374651226493 | epot = -21.4288546902073 | etot = -16.1427708873233 +657000 ekin = 2.77598738951759 | erot = 2.49755521549789 | epot = -21.444950469184 | etot = -16.1714078641686 +658000 ekin = 2.77740080353575 | erot = 2.62230590128066 | epot = -21.4463092301614 | etot = -16.046602525345 +659000 ekin = 2.65259875229085 | erot = 2.75527600584018 | epot = -21.4247610675882 | etot = -16.0168863094572 +660000 ekin = 2.56686955703512 | erot = 2.62037576285298 | epot = -21.3982561329642 | etot = -16.2110108130761 +661000 ekin = 2.65054440121051 | erot = 2.62707264418943 | epot = -21.3903690458673 | etot = -16.1127520004673 +662000 ekin = 2.57957249166943 | erot = 2.57121547805632 | epot = -21.3759360832761 | etot = -16.2251481135504 +663000 ekin = 2.48664501783065 | erot = 2.38657187242597 | epot = -21.3934385678216 | etot = -16.520221677565 +664000 ekin = 2.51645777661058 | erot = 2.20401035947312 | epot = -21.4329380039065 | etot = -16.7124698678228 +665000 ekin = 2.44076978766891 | erot = 2.41816703577445 | epot = -21.4520134506829 | etot = -16.5930766272395 +666000 ekin = 2.35012835368458 | erot = 2.60496616000881 | epot = -21.468608543592 | etot = -16.5135140298986 +667000 ekin = 2.32189657004542 | erot = 2.57250144791893 | epot = -21.493981856009 | etot = -16.5995838380446 +668000 ekin = 2.36116261151376 | erot = 2.41860507877956 | epot = -21.5056838332 | etot = -16.7259161429067 +669000 ekin = 2.31387988694926 | erot = 2.33668050703713 | epot = -21.5343548142385 | etot = -16.8837944202521 +670000 ekin = 2.39198713502114 | erot = 2.44748109573363 | epot = -21.5481637926271 | etot = -16.7086955618724 +671000 ekin = 2.41568039789449 | erot = 2.60129732112569 | epot = -21.6059621481904 | etot = -16.5889844291702 +672000 ekin = 2.55961383121377 | erot = 2.5516494198211 | epot = -21.7089264495916 | etot = -16.5976631985567 +673000 ekin = 2.60207943153982 | erot = 2.89040304008769 | epot = -21.8182919408422 | etot = -16.3258094692147 +674000 ekin = 2.73648569737568 | erot = 2.81855016630383 | epot = -21.9222017117631 | etot = -16.3671658480836 +675000 ekin = 2.91114076539593 | erot = 2.36500632401704 | epot = -22.0018822691695 | etot = -16.7257351797566 +676000 ekin = 2.93341061527324 | erot = 2.28532481615634 | epot = -22.0731286226875 | etot = -16.8543931912579 +677000 ekin = 3.01470682908119 | erot = 2.22858273949015 | epot = -22.1284745680586 | etot = -16.8851849994873 +678000 ekin = 3.14497803943653 | erot = 1.93068246054129 | epot = -22.1456906590932 | etot = -17.0700301591153 +679000 ekin = 3.29461438438575 | erot = 2.1076091211883 | epot = -22.1361806217957 | etot = -16.7339571162216 +680000 ekin = 3.37176530279777 | erot = 2.01104009703978 | epot = -22.1041151314324 | etot = -16.7213097315948 +681000 ekin = 3.45483484720574 | erot = 1.9006745779217 | epot = -22.0463762684206 | etot = -16.6908668432931 +682000 ekin = 3.37894348708773 | erot = 1.72137005878542 | epot = -21.9505620370445 | etot = -16.8502484911713 +683000 ekin = 3.42286368355757 | erot = 1.851267808343 | epot = -21.8191972813593 | etot = -16.5450657894587 +684000 ekin = 3.36291962928464 | erot = 1.78272354471464 | epot = -21.6428884495562 | etot = -16.4972452755569 +685000 ekin = 3.36082871274587 | erot = 1.56476357384128 | epot = -21.4554201037061 | etot = -16.5298278171189 +686000 ekin = 3.29456600954292 | erot = 1.4526614688564 | epot = -21.2708420183485 | etot = -16.5236145399492 +687000 ekin = 3.28683183665641 | erot = 1.05147246964451 | epot = -21.0945257475366 | etot = -16.7562214412357 +688000 ekin = 3.1200573469182 | erot = 1.15864732674202 | epot = -20.9292915494188 | etot = -16.6505868757585 +689000 ekin = 2.98255457232203 | erot = 1.23350933506107 | epot = -20.789156167879 | etot = -16.5730922604959 +690000 ekin = 2.88677394533012 | erot = 1.14959548133369 | epot = -20.6827307127436 | etot = -16.6463612860798 +691000 ekin = 2.85231691921405 | erot = 1.3493894763518 | epot = -20.618749588821 | etot = -16.4170431932552 +692000 ekin = 2.82399536294284 | erot = 1.61591108279221 | epot = -20.5825839292396 | etot = -16.1426774835046 +693000 ekin = 2.78364237671965 | erot = 1.75822822075852 | epot = -20.5907390731048 | etot = -16.0488684756267 +694000 ekin = 2.73371563485489 | erot = 2.0853752693929 | epot = -20.6328696988286 | etot = -15.8137787945808 +695000 ekin = 2.57124739242674 | erot = 2.14630522202577 | epot = -20.6823542908148 | etot = -15.9648016763623 +696000 ekin = 2.51399296936984 | erot = 2.5586711835596 | epot = -20.7367847556415 | etot = -15.664120602712 +697000 ekin = 2.5045480949995 | erot = 2.5021571607765 | epot = -20.7898428219557 | etot = -15.7831375661797 +698000 ekin = 2.36358142640492 | erot = 2.63892421049623 | epot = -20.814814737847 | etot = -15.8123091009459 +699000 ekin = 2.31199340724625 | erot = 2.68625065707107 | epot = -20.7956836949862 | etot = -15.7974396306689 +700000 ekin = 2.14616834772889 | erot = 2.12698342038349 | epot = -20.7725738213778 | etot = -16.4994220532654 +701000 ekin = 2.15539690119064 | erot = 2.17922309078413 | epot = -20.7552775762032 | etot = -16.4206575842285 +702000 ekin = 2.10080573596265 | erot = 2.11876313824413 | epot = -20.7375521816454 | etot = -16.5179833074386 +703000 ekin = 2.11218006165568 | erot = 2.10588532277707 | epot = -20.7475858269107 | etot = -16.529520442478 +704000 ekin = 2.12315820389529 | erot = 2.10220748203651 | epot = -20.7572998532755 | etot = -16.5319341673437 +705000 ekin = 2.15166233402701 | erot = 2.1402299573417 | epot = -20.7941736502213 | etot = -16.5022813588526 +706000 ekin = 2.15163098226693 | erot = 2.26908854153892 | epot = -20.8512276988322 | etot = -16.4305081750263 +707000 ekin = 2.15471286696234 | erot = 2.5265790249537 | epot = -20.952057964416 | etot = -16.2707660725 +708000 ekin = 2.17467467531714 | erot = 2.49469457222147 | epot = -21.0502066736907 | etot = -16.3808374261521 +709000 ekin = 2.2527087542905 | erot = 2.67362934165249 | epot = -21.1795445148264 | etot = -16.2532064188834 +710000 ekin = 2.19946540304098 | erot = 2.99965152220121 | epot = -21.3025369771158 | etot = -16.1034200518737 +711000 ekin = 2.25060849345726 | erot = 2.69455961858579 | epot = -21.3800741765573 | etot = -16.4349060645143 +712000 ekin = 2.31009709048328 | erot = 2.56904053029559 | epot = -21.4438411099749 | etot = -16.5647034891961 +713000 ekin = 2.34856712569268 | erot = 2.67010815786396 | epot = -21.4921710148015 | etot = -16.4734957312449 +714000 ekin = 2.46551783464225 | erot = 2.47127151678511 | epot = -21.4976914761202 | etot = -16.5609021246929 +715000 ekin = 2.51889281585858 | erot = 2.39422134725105 | epot = -21.4732726012175 | etot = -16.5601584381079 +716000 ekin = 2.57715724769765 | erot = 2.54742070298338 | epot = -21.4493966986374 | etot = -16.3248187479563 +717000 ekin = 2.65149378986421 | erot = 2.37788349879642 | epot = -21.4573082004016 | etot = -16.427930911741 +718000 ekin = 2.69352880756017 | erot = 2.62278633313092 | epot = -21.4974593554888 | etot = -16.1811442147977 +719000 ekin = 2.80177184525531 | erot = 2.54312012627467 | epot = -21.5233281256771 | etot = -16.1784361541471 +720000 ekin = 2.69854861927349 | erot = 2.43897381701002 | epot = -21.559021891228 | etot = -16.4214994549445 +721000 ekin = 2.67018557216916 | erot = 2.50608214081748 | epot = -21.6315812717079 | etot = -16.4553135587213 +722000 ekin = 2.6528210671532 | erot = 2.66679722018774 | epot = -21.705637764293 | etot = -16.386019476952 +723000 ekin = 2.65361827522399 | erot = 2.9762220597586 | epot = -21.7797776559588 | etot = -16.1499373209762 +724000 ekin = 2.60569769804332 | erot = 2.7602015007975 | epot = -21.8376307834395 | etot = -16.4717315845987 +725000 ekin = 2.6312786943458 | erot = 2.69399118898632 | epot = -21.8984299962621 | etot = -16.57316011293 +726000 ekin = 2.72545330440858 | erot = 2.64253926181284 | epot = -21.9407919115122 | etot = -16.5727993452907 +727000 ekin = 2.65040284294597 | erot = 2.78538015555903 | epot = -21.9637938172424 | etot = -16.5280108187374 +728000 ekin = 2.4817900390328 | erot = 2.97450520962215 | epot = -21.9479581531627 | etot = -16.4916629045077 +729000 ekin = 2.52972405397769 | erot = 2.90212496736399 | epot = -21.9040262067808 | etot = -16.4721771854391 +730000 ekin = 2.53115260905919 | erot = 2.84472555705129 | epot = -21.8740439587405 | etot = -16.49816579263 +731000 ekin = 2.54145691682368 | erot = 2.59870522768933 | epot = -21.8660177522148 | etot = -16.7258556077018 +732000 ekin = 2.53248561362455 | erot = 2.72510944305534 | epot = -21.8573992551141 | etot = -16.5998041984342 +733000 ekin = 2.62625070581274 | erot = 2.51680047965209 | epot = -21.8396073656004 | etot = -16.6965561801356 +734000 ekin = 2.64998616374939 | erot = 2.72845692103525 | epot = -21.8405294812886 | etot = -16.4620863965039 +735000 ekin = 2.6930620716659 | erot = 3.07169199347478 | epot = -21.8204798153908 | etot = -16.0557257502501 +736000 ekin = 2.7226035182261 | erot = 2.73658566507828 | epot = -21.8062871121353 | etot = -16.3470979288309 +737000 ekin = 2.75870598942315 | erot = 2.61625561790497 | epot = -21.7997278882042 | etot = -16.4247662808761 +738000 ekin = 2.97183711263039 | erot = 2.24889762319117 | epot = -21.8158801485016 | etot = -16.59514541268 +739000 ekin = 3.05953080589944 | erot = 2.09255160152925 | epot = -21.8603696084005 | etot = -16.7082872009718 +740000 ekin = 3.27063059251342 | erot = 2.33629691806491 | epot = -21.9283581824535 | etot = -16.3214306718752 +741000 ekin = 3.35389594882302 | erot = 2.3177523792101 | epot = -21.9905348157484 | etot = -16.3188864877153 +742000 ekin = 3.37765257218107 | erot = 2.24621136389748 | epot = -22.0551085268019 | etot = -16.4312445907234 +743000 ekin = 3.34761803886636 | erot = 2.11604292737006 | epot = -22.1501165805112 | etot = -16.6864556142748 +744000 ekin = 3.45014316044781 | erot = 2.2628373980103 | epot = -22.2301851995834 | etot = -16.5172046411253 +745000 ekin = 3.50577437774123 | erot = 2.18082158773737 | epot = -22.2958892423624 | etot = -16.6092932768838 +746000 ekin = 3.6237956406297 | erot = 2.29172371219975 | epot = -22.3504185189693 | etot = -16.4348991661398 +747000 ekin = 3.66042054954956 | erot = 2.2047502504764 | epot = -22.3851646701836 | etot = -16.5199938701577 +748000 ekin = 3.50974540143194 | erot = 2.40650262572102 | epot = -22.4178592321293 | etot = -16.5016112049764 +749000 ekin = 3.56386965172005 | erot = 2.05758013521468 | epot = -22.4625938818843 | etot = -16.8411440949496 +750000 ekin = 3.49499037119096 | erot = 2.11705320323023 | epot = -22.5182146312729 | etot = -16.9061710568517 +751000 ekin = 3.52059041081212 | erot = 2.16456234667844 | epot = -22.5708671367043 | etot = -16.8857143792137 +752000 ekin = 3.52922989091295 | erot = 2.13328496260202 | epot = -22.6142453819171 | etot = -16.9517305284022 +753000 ekin = 3.54450333705172 | erot = 1.90175527543418 | epot = -22.6772611743004 | etot = -17.2310025618145 +754000 ekin = 3.45153480837564 | erot = 1.87218797414039 | epot = -22.7422768873026 | etot = -17.4185541047866 +755000 ekin = 3.40998140309997 | erot = 1.7976501197847 | epot = -22.7840720762414 | etot = -17.5764405533567 +756000 ekin = 3.34055243015443 | erot = 1.98893101943502 | epot = -22.801524919867 | etot = -17.4720414702775 +757000 ekin = 3.25995163881639 | erot = 2.23144065289767 | epot = -22.8179736050352 | etot = -17.3265813133212 +758000 ekin = 3.16254182007729 | erot = 2.33708167519903 | epot = -22.7968151839708 | etot = -17.2971916886945 +759000 ekin = 3.08959154816134 | erot = 2.90979409874038 | epot = -22.7119241491299 | etot = -16.7125385022282 +760000 ekin = 3.12610940125076 | erot = 2.74386957055392 | epot = -22.5354298293418 | etot = -16.6654508575371 +761000 ekin = 3.01773123261458 | erot = 2.5444184248282 | epot = -22.2878249475343 | etot = -16.7256752900915 +762000 ekin = 2.78676830407828 | erot = 2.45851569401923 | epot = -22.0050811851095 | etot = -16.759797187012 +763000 ekin = 2.66585974802142 | erot = 2.3623113572463 | epot = -21.7220430301031 | etot = -16.6938719248354 +764000 ekin = 2.45269004589322 | erot = 2.21799353565932 | epot = -21.4437328772732 | etot = -16.7730492957207 +765000 ekin = 2.33602063980662 | erot = 2.18630884760025 | epot = -21.2172136821302 | etot = -16.6948841947233 +766000 ekin = 2.29166126734208 | erot = 2.30483974019094 | epot = -21.0282994393417 | etot = -16.4317984318087 +767000 ekin = 2.19131441806538 | erot = 2.03557115351072 | epot = -20.8759897944535 | etot = -16.6491042228774 +768000 ekin = 2.07724554805677 | erot = 2.24966311077002 | epot = -20.7557602191192 | etot = -16.4288515602924 +769000 ekin = 2.05775411195501 | erot = 2.42542434645642 | epot = -20.6955218024995 | etot = -16.212343344088 +770000 ekin = 2.00758682747571 | erot = 2.45906745907325 | epot = -20.6929044608178 | etot = -16.2262501742688 +771000 ekin = 1.98409315586931 | erot = 2.48472564199884 | epot = -20.7734270007245 | etot = -16.3046082028563 +772000 ekin = 1.96669673892092 | erot = 2.78510583323586 | epot = -20.9254659410934 | etot = -16.1736633689366 +773000 ekin = 2.0246104727649 | erot = 2.7825476907091 | epot = -21.1083738193739 | etot = -16.3012156558999 +774000 ekin = 2.11360336305321 | erot = 2.98822109565829 | epot = -21.3029651154825 | etot = -16.201140656771 +775000 ekin = 2.14002916094013 | erot = 3.19368392739269 | epot = -21.5172002816089 | etot = -16.183487193276 +776000 ekin = 2.24832330955206 | erot = 3.06531971326596 | epot = -21.7038275157922 | etot = -16.3901844929741 +777000 ekin = 2.26862051853046 | erot = 3.05204197556552 | epot = -21.8350670013861 | etot = -16.5144045072901 +778000 ekin = 2.28742554048422 | erot = 3.14948640814974 | epot = -21.908697877618 | etot = -16.471785928984 +779000 ekin = 2.3767984920586 | erot = 3.25877776275828 | epot = -21.9331744453781 | etot = -16.2975981905612 +780000 ekin = 2.41113222109191 | erot = 3.41326897160163 | epot = -21.8804415437791 | etot = -16.0560403510855 +781000 ekin = 2.35841060920441 | erot = 3.41692834904078 | epot = -21.7562873535257 | etot = -15.9809483952805 +782000 ekin = 2.33104722618949 | erot = 3.319677867618 | epot = -21.5791021588903 | etot = -15.9283770650828 +783000 ekin = 2.44468610858591 | erot = 3.39120123577045 | epot = -21.3872233744818 | etot = -15.5513360301255 +784000 ekin = 2.470311550305 | erot = 3.16062374063231 | epot = -21.2067959255547 | etot = -15.5758606346174 +785000 ekin = 2.44425304006425 | erot = 2.93358092965286 | epot = -21.066643439754 | etot = -15.6888094700369 +786000 ekin = 2.38361530280068 | erot = 2.4700859723762 | epot = -20.9753503604685 | etot = -16.1216490852916 +787000 ekin = 2.48426374783384 | erot = 2.47298901654076 | epot = -20.8359485090634 | etot = -15.8786957446888 +788000 ekin = 2.6242212902263 | erot = 2.14521403573502 | epot = -20.7277036502939 | etot = -15.9582683243326 +789000 ekin = 2.71455119011441 | erot = 2.24597257975372 | epot = -20.9557602381598 | etot = -15.9952364682917 +790000 ekin = 2.8956628737976 | erot = 2.37559330223004 | epot = -21.3404176331914 | etot = -16.0691614571637 +791000 ekin = 2.93118110717174 | erot = 2.41626490731829 | epot = -21.5892702620177 | etot = -16.2418242475277 +792000 ekin = 2.94573011046952 | erot = 2.50772398358445 | epot = -21.7794479744542 | etot = -16.3259938804002 +793000 ekin = 2.88905153418424 | erot = 2.38272361409125 | epot = -21.9056315911049 | etot = -16.6338564428295 +794000 ekin = 2.80588096705245 | erot = 2.32779825823241 | epot = -21.9743818696617 | etot = -16.8407026443769 +795000 ekin = 2.70597772737488 | erot = 2.07317402356865 | epot = -22.0026881808382 | etot = -17.2235364298946 +796000 ekin = 2.61721688822668 | erot = 2.0877352950794 | epot = -21.991804168953 | etot = -17.286851985647 +797000 ekin = 2.43136202877026 | erot = 1.98048933877632 | epot = -21.9515392836597 | etot = -17.5396879161131 +798000 ekin = 2.3611685869334 | erot = 1.82755970456493 | epot = -21.9000645272965 | etot = -17.7113362357982 +799000 ekin = 2.29297525755987 | erot = 1.5438362356442 | epot = -21.8291726353075 | etot = -17.9923611421034 +800000 ekin = 2.24935465151491 | erot = 1.5446184795202 | epot = -21.7259751888123 | etot = -17.9320020577772 +801000 ekin = 2.14652429984544 | erot = 1.41717049108859 | epot = -21.6384618116251 | etot = -18.0747670206911 +802000 ekin = 2.30260756675948 | erot = 1.51416478035656 | epot = -21.5464279977222 | etot = -17.7296556506061 +803000 ekin = 2.34534628569431 | erot = 1.40949886579115 | epot = -21.5017245308293 | etot = -17.7468793793438 +804000 ekin = 2.31752346956293 | erot = 1.57528351351064 | epot = -21.5228204134078 | etot = -17.6300134303343 +805000 ekin = 2.51908363021985 | erot = 2.02682036822049 | epot = -21.6250345942614 | etot = -17.0791305958211 +806000 ekin = 2.69359804195114 | erot = 2.31785574785011 | epot = -21.7872941337147 | etot = -16.7758403439135 +807000 ekin = 2.78033847998713 | erot = 2.41121019329285 | epot = -21.9922590001463 | etot = -16.8007103268663 +808000 ekin = 2.80619611495204 | erot = 2.63792095913363 | epot = -22.2205031545371 | etot = -16.7763860804514 +809000 ekin = 2.88326450587356 | erot = 2.67886677112831 | epot = -22.4540143776026 | etot = -16.8918831006008 +810000 ekin = 2.91302007052046 | erot = 2.96339278377446 | epot = -22.6564267335948 | etot = -16.7800138792999 +811000 ekin = 3.09829332412426 | erot = 2.61119529725562 | epot = -22.8014808233353 | etot = -17.0919922019554 +812000 ekin = 3.08224679909644 | erot = 2.59515009531282 | epot = -22.8823180456423 | etot = -17.204921151233 +813000 ekin = 3.00916955211487 | erot = 2.7513570465975 | epot = -22.9208796974757 | etot = -17.1603530987634 +814000 ekin = 2.97174307315133 | erot = 2.90525451369445 | epot = -22.9341256772712 | etot = -17.0571280904254 +815000 ekin = 2.96997620607842 | erot = 3.14378750342501 | epot = -22.9208614386057 | etot = -16.8070977291022 +816000 ekin = 2.92448217395719 | erot = 2.88577656649752 | epot = -22.8782094391867 | etot = -17.067950698732 +817000 ekin = 2.88310554429553 | erot = 2.61870439923404 | epot = -22.8398760621413 | etot = -17.3380661186117 +818000 ekin = 2.8186685658087 | erot = 2.51624869438279 | epot = -22.790652874045 | etot = -17.4557356138535 +819000 ekin = 2.69190791098675 | erot = 1.98944862516422 | epot = -22.7267915943545 | etot = -18.0454350582035 +820000 ekin = 2.68723603002879 | erot = 1.98686669393842 | epot = -22.6848562040874 | etot = -18.0107534801202 +821000 ekin = 2.54604202399002 | erot = 2.17140584071642 | epot = -22.6462173351128 | etot = -17.9287694704063 +822000 ekin = 2.51719569259881 | erot = 2.14190227340006 | epot = -22.6036341275869 | etot = -17.944536161588 +823000 ekin = 2.3897594731009 | erot = 2.45514339808758 | epot = -22.5714957893461 | etot = -17.7265929181577 +824000 ekin = 2.31794554365845 | erot = 2.04410509977472 | epot = -22.5460261880528 | etot = -18.1839755446196 +825000 ekin = 2.2413745688521 | erot = 2.02652245530707 | epot = -22.5316621259024 | etot = -18.2637651017432 +826000 ekin = 2.17386448675867 | erot = 1.87577926811458 | epot = -22.5563066825792 | etot = -18.5066629277059 +827000 ekin = 2.15440642655349 | erot = 2.100839050741 | epot = -22.5878061584655 | etot = -18.332560681171 +828000 ekin = 1.93354077156671 | erot = 1.97318227704413 | epot = -22.6117615018474 | etot = -18.7050384532365 +829000 ekin = 1.91274491416172 | erot = 2.31769032262837 | epot = -22.6065942718288 | etot = -18.3761590350387 +830000 ekin = 1.8791033996829 | erot = 2.45880670474272 | epot = -22.612519347576 | etot = -18.2746092431504 +831000 ekin = 1.89725781672108 | erot = 2.49473420733595 | epot = -22.6167165770136 | etot = -18.2247245529566 +832000 ekin = 1.85092425351987 | erot = 2.48066273824477 | epot = -22.6085378559549 | etot = -18.2769508641902 +833000 ekin = 1.79059573863287 | erot = 2.56006070865021 | epot = -22.6126545978152 | etot = -18.2619981505321 +834000 ekin = 1.79399510293591 | erot = 2.4467311322103 | epot = -22.6154861129996 | etot = -18.3747598778534 +835000 ekin = 1.80394510948908 | erot = 2.35964658964164 | epot = -22.6388182435289 | etot = -18.4752265443982 +836000 ekin = 1.69826382101383 | erot = 2.57406388654606 | epot = -22.6545723055334 | etot = -18.3822445979735 +837000 ekin = 1.57085807181323 | erot = 2.4318727074888 | epot = -22.6792499151576 | etot = -18.6765191358556 +838000 ekin = 1.48932995393548 | erot = 2.24165123204968 | epot = -22.6860468687812 | etot = -18.955065682796 +839000 ekin = 1.38743724869555 | erot = 1.7994795781969 | epot = -22.6563653509784 | etot = -19.469448524086 +840000 ekin = 1.45337763400311 | erot = 1.96043695396606 | epot = -22.6075458233742 | etot = -19.193731235405 +841000 ekin = 1.52590522598343 | erot = 2.22694909527787 | epot = -22.5519353417638 | etot = -18.7990810205025 +842000 ekin = 1.46532363485138 | erot = 2.10614026643366 | epot = -22.4887366967109 | etot = -18.9172727954258 +843000 ekin = 1.45281094628277 | erot = 2.17368676107355 | epot = -22.4106869099643 | etot = -18.784189202608 +844000 ekin = 1.49761542714547 | erot = 2.37443717915502 | epot = -22.3449586551429 | etot = -18.4729060488424 +845000 ekin = 1.55104391739263 | erot = 2.37673299844037 | epot = -22.2778376071694 | etot = -18.3500606913364 +846000 ekin = 1.58963047079772 | erot = 2.33696583404051 | epot = -22.1844847216069 | etot = -18.2578884167687 +847000 ekin = 1.54789432070425 | erot = 2.21935266362097 | epot = -22.0782777408795 | etot = -18.3110307565543 +848000 ekin = 1.64518981802254 | erot = 2.25544436718012 | epot = -21.9989181480533 | etot = -18.0982839628507 +849000 ekin = 1.65560014958027 | erot = 2.25710120668683 | epot = -21.9671927272718 | etot = -18.0544913710047 +850000 ekin = 1.64990114979118 | erot = 2.10882779392521 | epot = -21.9923852605708 | etot = -18.2336563168545 +851000 ekin = 1.76413935252599 | erot = 2.19132684842273 | epot = -22.0608745954471 | etot = -18.1054083944984 +852000 ekin = 1.77078332134233 | erot = 2.28186973473967 | epot = -22.1743987365035 | etot = -18.1217456804215 +853000 ekin = 1.88691006136919 | erot = 2.41685663704387 | epot = -22.3155292586367 | etot = -18.0117625602236 +854000 ekin = 1.91928053806185 | erot = 2.8774224065578 | epot = -22.4875387473874 | etot = -17.6908358027677 +855000 ekin = 1.91817487389611 | erot = 2.76992189261422 | epot = -22.6436233810626 | etot = -17.9555266145523 +856000 ekin = 1.88635564274518 | erot = 2.93908057669869 | epot = -22.764714829212 | etot = -17.9392786097681 +857000 ekin = 1.87890917293745 | erot = 2.80324259714404 | epot = -22.8439440601383 | etot = -18.1617922900568 +858000 ekin = 1.76204051430181 | erot = 3.04908239798752 | epot = -22.8707912309211 | etot = -18.0596683186317 +859000 ekin = 1.7989024329101 | erot = 3.00632398338588 | epot = -22.858163621965 | etot = -18.052937205669 +860000 ekin = 1.84913198872632 | erot = 2.5368745453322 | epot = -22.8254155766962 | etot = -18.4394090426377 +861000 ekin = 1.91842166492514 | erot = 2.44106443467542 | epot = -22.7812919779301 | etot = -18.4218058783295 +862000 ekin = 2.03399415900639 | erot = 2.5163072121941 | epot = -22.7187848283737 | etot = -18.1684834571732 +863000 ekin = 2.06594803165259 | erot = 2.19676104809288 | epot = -22.6494648939955 | etot = -18.38675581425 +864000 ekin = 2.14467142649092 | erot = 2.30238631972309 | epot = -22.5816995592198 | etot = -18.1346418130058 +865000 ekin = 2.16190583025574 | erot = 2.29241108749926 | epot = -22.5280905818489 | etot = -18.0737736640939 +866000 ekin = 2.08928464919086 | erot = 2.34809191732007 | epot = -22.4600229326612 | etot = -18.0226463661503 +867000 ekin = 2.13586636899732 | erot = 2.42667521822891 | epot = -22.3898488501335 | etot = -17.8273072629073 +868000 ekin = 2.1954317166317 | erot = 2.34267445579144 | epot = -22.3416768736356 | etot = -17.8035707012125 +869000 ekin = 2.29038273021708 | erot = 1.97935314671745 | epot = -22.3115310066391 | etot = -18.0417951297045 +870000 ekin = 2.32898457121283 | erot = 2.18228869748467 | epot = -22.3276861507295 | etot = -17.816412882032 +871000 ekin = 2.23179297801797 | erot = 2.2459332826014 | epot = -22.3623188812147 | etot = -17.8845926205953 +872000 ekin = 2.29217187589275 | erot = 1.92704010734607 | epot = -22.3920054616901 | etot = -18.1727934784513 +873000 ekin = 2.32174880232822 | erot = 2.05958528502834 | epot = -22.4263932343476 | etot = -18.045059146991 +874000 ekin = 2.31327351953291 | erot = 2.03208404812009 | epot = -22.455443789151 | etot = -18.110086221498 +875000 ekin = 2.36060633411365 | erot = 1.9631506090206 | epot = -22.4715825698401 | etot = -18.1478256267058 +876000 ekin = 2.37581414827156 | erot = 1.68685668202708 | epot = -22.5004013214913 | etot = -18.4377304911927 +877000 ekin = 2.27742755728299 | erot = 1.83322419137898 | epot = -22.532116735846 | etot = -18.421464987184 +878000 ekin = 2.26319377123898 | erot = 1.87116890647667 | epot = -22.5413279545541 | etot = -18.4069652768385 +879000 ekin = 2.23196066439032 | erot = 2.13914596070875 | epot = -22.5501734041016 | etot = -18.1790667790025 +880000 ekin = 2.13938297973388 | erot = 2.29330131769629 | epot = -22.5711782332574 | etot = -18.1384939358272 +881000 ekin = 2.1318680383761 | erot = 2.14219424217023 | epot = -22.5804302674708 | etot = -18.3063679869245 +882000 ekin = 2.07769353958449 | erot = 2.09780809423879 | epot = -22.5758307354899 | etot = -18.4003291016666 +883000 ekin = 2.14813365127776 | erot = 2.3071298666471 | epot = -22.561098149685 | etot = -18.1058346317601 +884000 ekin = 2.07540055241942 | erot = 2.60971216511092 | epot = -22.5339770599324 | etot = -17.8488643424021 +885000 ekin = 2.02469768265883 | erot = 2.37910004807467 | epot = -22.5100762497929 | etot = -18.1062785190594 +886000 ekin = 2.04877327926448 | erot = 2.4920068419659 | epot = -22.4892651846766 | etot = -17.9484850634462 +887000 ekin = 2.04537209931256 | erot = 2.62826263805162 | epot = -22.4798822756914 | etot = -17.8062475383273 +888000 ekin = 1.99171888431611 | erot = 2.59410846730937 | epot = -22.5006414627785 | etot = -17.914814111153 +889000 ekin = 1.98870471402342 | erot = 2.78841340112867 | epot = -22.5468720567938 | etot = -17.7697539416417 +890000 ekin = 1.96284801049735 | erot = 2.75880808828181 | epot = -22.6085064197237 | etot = -17.8868503209446 +891000 ekin = 1.98112231165057 | erot = 3.1373459334429 | epot = -22.6928710534629 | etot = -17.5744028083695 +892000 ekin = 1.98665494216616 | erot = 3.33630831317173 | epot = -22.7519184177234 | etot = -17.4289551623855 +893000 ekin = 2.01620612275651 | erot = 3.24720583676934 | epot = -22.8064098471944 | etot = -17.5429978876685 +894000 ekin = 2.02749033009361 | erot = 3.22400069534531 | epot = -22.8521068920411 | etot = -17.6006158666022 +895000 ekin = 2.00160082448535 | erot = 3.17371669918265 | epot = -22.8614176855647 | etot = -17.6861001618967 +896000 ekin = 1.81339236987639 | erot = 2.84276750235957 | epot = -22.8462163214778 | etot = -18.1900564492418 +897000 ekin = 1.78689182954606 | erot = 2.92738822261576 | epot = -22.8071071587307 | etot = -18.0928271065689 +898000 ekin = 1.79533619439721 | erot = 3.24658999514007 | epot = -22.7264192132158 | etot = -17.6844930236785 +899000 ekin = 1.86159788109296 | erot = 3.45052252234925 | epot = -22.6568068772942 | etot = -17.344686473852 +900000 ekin = 1.871565347733 | erot = 3.32747935577909 | epot = -22.603978413148 | etot = -17.4049337096359 +901000 ekin = 1.92032230964434 | erot = 2.99424285087995 | epot = -22.5603724778797 | etot = -17.6458073173554 +902000 ekin = 1.90371430437561 | erot = 3.42499917647929 | epot = -22.5288190745234 | etot = -17.2001055936685 +903000 ekin = 1.90475417412385 | erot = 2.92419346565474 | epot = -22.481903392252 | etot = -17.6529557524734 +904000 ekin = 1.9042250885605 | erot = 2.83212155923625 | epot = -22.4265338107449 | etot = -17.6901871629482 +905000 ekin = 2.00220741569793 | erot = 2.40991127904267 | epot = -22.3822853443987 | etot = -17.9701666496581 +906000 ekin = 2.01583988806087 | erot = 2.50889047935428 | epot = -22.3419713063768 | etot = -17.8172409389617 +907000 ekin = 2.13017652685615 | erot = 2.70022028195316 | epot = -22.2948001592062 | etot = -17.4644033503968 +908000 ekin = 2.21155735897479 | erot = 2.35139718849896 | epot = -22.2413626180754 | etot = -17.6784080706016 +909000 ekin = 2.1338678778393 | erot = 2.19569541163492 | epot = -22.1827827026496 | etot = -17.8532194131754 +910000 ekin = 2.16567596171951 | erot = 2.22520003505022 | epot = -22.1149129856203 | etot = -17.7240369888505 +911000 ekin = 2.15809222107774 | erot = 2.2903717395524 | epot = -22.0462122442145 | etot = -17.5977482835843 +912000 ekin = 2.22087547394806 | erot = 2.43655350626844 | epot = -21.9749682300971 | etot = -17.3175392498806 +913000 ekin = 2.19758537995934 | erot = 2.46754067556537 | epot = -21.8990451147449 | etot = -17.2339190592201 +914000 ekin = 2.14504994740269 | erot = 2.32786068060022 | epot = -21.8498156381494 | etot = -17.3769050101465 +915000 ekin = 2.15677546734478 | erot = 2.12497444036448 | epot = -21.8141432513078 | etot = -17.5323933435985 +916000 ekin = 2.2160014572559 | erot = 2.25340153292628 | epot = -21.7876876242378 | etot = -17.3182846340556 +917000 ekin = 2.23364693785389 | erot = 2.35177352781133 | epot = -21.7779589013955 | etot = -17.1925384357302 +918000 ekin = 2.08464913851938 | erot = 2.61658836146497 | epot = -21.7825075848243 | etot = -17.08127008484 +919000 ekin = 2.05155719758452 | erot = 2.37138616162095 | epot = -21.8289412030755 | etot = -17.4059978438701 +920000 ekin = 1.99021755546965 | erot = 2.17794976390656 | epot = -21.8761397201475 | etot = -17.7079724007713 +921000 ekin = 2.01039430381082 | erot = 2.29773189624593 | epot = -21.9108483283986 | etot = -17.6027221283418 +922000 ekin = 1.92539579138491 | erot = 2.21469038539231 | epot = -21.9265528183995 | etot = -17.7864666416223 +923000 ekin = 1.89135276318219 | erot = 2.48033290205602 | epot = -21.9147153156562 | etot = -17.5430296504179 +924000 ekin = 1.83373481371766 | erot = 2.30418865946995 | epot = -21.8715535507915 | etot = -17.7336300776039 +925000 ekin = 1.80384785511454 | erot = 2.49787879385034 | epot = -21.8417123497579 | etot = -17.539985700793 +926000 ekin = 1.90546414331473 | erot = 2.28964220950023 | epot = -21.8161106439945 | etot = -17.6210042911796 +927000 ekin = 1.7580003185621 | erot = 2.26185811978829 | epot = -21.8155973506605 | etot = -17.7957389123101 +928000 ekin = 1.73012385728564 | erot = 2.25745755725552 | epot = -21.8415061020356 | etot = -17.8539246874944 +929000 ekin = 1.70181106675635 | erot = 2.24508495229485 | epot = -21.9018319158879 | etot = -17.9549358968367 +930000 ekin = 1.78315203550054 | erot = 2.33522003414065 | epot = -22.0077604163365 | etot = -17.8893883466953 +931000 ekin = 1.77363895925538 | erot = 2.46038215962633 | epot = -22.1457204230464 | etot = -17.9116993041647 +932000 ekin = 1.76667271586465 | erot = 2.59245568108974 | epot = -22.3144614382831 | etot = -17.9553330413287 +933000 ekin = 1.78209785938963 | erot = 2.56752596800069 | epot = -22.4867886743831 | etot = -18.1371648469928 +934000 ekin = 1.87173647679322 | erot = 2.44750687382837 | epot = -22.6262337406975 | etot = -18.3069903900759 +935000 ekin = 1.89665977697722 | erot = 2.59891583987174 | epot = -22.7433040011002 | etot = -18.2477283842512 +936000 ekin = 1.89920259119386 | erot = 2.87375257167893 | epot = -22.8003443005922 | etot = -18.0273891377194 +937000 ekin = 1.86426948560265 | erot = 2.6477908473408 | epot = -22.7873604341046 | etot = -18.2753001011611 +938000 ekin = 1.86665683366312 | erot = 2.42302063492745 | epot = -22.7023246368742 | etot = -18.4126471682836 +939000 ekin = 1.76698390194023 | erot = 2.40739406174174 | epot = -22.5642561328094 | etot = -18.3898781691274 +940000 ekin = 1.75137690733249 | erot = 2.2407642793918 | epot = -22.3713737329341 | etot = -18.3792325462098 +941000 ekin = 1.58963621298461 | erot = 2.27191088485099 | epot = -22.1644304701045 | etot = -18.3028833722689 +942000 ekin = 1.46232602489932 | erot = 2.08408025750091 | epot = -21.9623923454062 | etot = -18.415986063006 +943000 ekin = 1.49840034172783 | erot = 2.09453482021866 | epot = -21.8214517267662 | etot = -18.2285165648197 +944000 ekin = 1.50566445428555 | erot = 2.0804963575743 | epot = -21.7243523604003 | etot = -18.1381915485405 +945000 ekin = 1.52481544863406 | erot = 2.24222261671406 | epot = -21.6950663303363 | etot = -17.9280282649882 +946000 ekin = 1.6705269846928 | erot = 2.20043430064301 | epot = -21.7083474408069 | etot = -17.837386155471 +947000 ekin = 1.75831919417236 | erot = 2.42832255803237 | epot = -21.7266669161379 | etot = -17.5400251639331 +948000 ekin = 1.77052178602355 | erot = 2.24375036337206 | epot = -21.7571925539277 | etot = -17.7429204045321 +949000 ekin = 1.90525688107151 | erot = 2.15107670024899 | epot = -21.7910913830632 | etot = -17.7347578017427 +950000 ekin = 1.99637307838944 | erot = 2.29947036820447 | epot = -21.8702527820815 | etot = -17.5744093354876 +951000 ekin = 2.10483728892661 | erot = 2.30940850407659 | epot = -21.9629695449489 | etot = -17.5487237519457 +952000 ekin = 2.18030789934715 | erot = 2.68842229181026 | epot = -22.0513964726281 | etot = -17.1826662814707 +953000 ekin = 2.29894777100509 | erot = 2.69603811292209 | epot = -22.1773476270753 | etot = -17.1823617431481 +954000 ekin = 2.50427642784842 | erot = 2.51587062326898 | epot = -22.2938756187015 | etot = -17.2737285675841 +955000 ekin = 2.68601007095003 | erot = 2.85595708623568 | epot = -22.4136942236144 | etot = -16.8717270664287 +956000 ekin = 2.86208234199811 | erot = 2.86492575592064 | epot = -22.527658282728 | etot = -16.8006501848093 +957000 ekin = 2.94712002857954 | erot = 3.23864127130547 | epot = -22.6062380946234 | etot = -16.4204767947384 +958000 ekin = 3.09033820658136 | erot = 3.08801001679431 | epot = -22.6118588804753 | etot = -16.4335106570996 +959000 ekin = 3.12093785566108 | erot = 3.07623469356954 | epot = -22.5436503994893 | etot = -16.3464778502587 +960000 ekin = 2.9069016374156 | erot = 3.01090766604238 | epot = -22.3906223678567 | etot = -16.4728130643988 +961000 ekin = 2.88926986935772 | erot = 2.81186239490758 | epot = -22.1509889576314 | etot = -16.4498566933661 +962000 ekin = 2.71651285756864 | erot = 2.69353640054316 | epot = -21.8539054312201 | etot = -16.4438561731083 +963000 ekin = 2.60409923966584 | erot = 2.39582384415016 | epot = -21.5416906703578 | etot = -16.5417675865418 +964000 ekin = 2.40781072012883 | erot = 2.16537437005288 | epot = -21.2330620721338 | etot = -16.6598769819521 +965000 ekin = 2.3377527582572 | erot = 2.03652274723743 | epot = -20.9588727103859 | etot = -16.5845972048913 +966000 ekin = 2.17944465260408 | erot = 2.02332848530725 | epot = -20.7642311299462 | etot = -16.5614579920349 +967000 ekin = 2.07498857026491 | erot = 2.11733282843234 | epot = -20.6152408895115 | etot = -16.4229194908142 +968000 ekin = 1.977515230712 | erot = 2.25496129774362 | epot = -20.5096192481148 | etot = -16.2771427196591 +969000 ekin = 1.99431122494612 | erot = 2.15454095745195 | epot = -20.4866822650025 | etot = -16.3378300826044 +970000 ekin = 2.00624797975466 | erot = 2.31644539427668 | epot = -20.4984368720275 | etot = -16.1757434979961 +971000 ekin = 2.03726182368004 | erot = 2.57406911909556 | epot = -20.5474355193071 | etot = -15.9361045765315 +972000 ekin = 2.11053299316045 | erot = 2.66924970104389 | epot = -20.5957948560729 | etot = -15.8160121618686 +973000 ekin = 2.13909953768404 | erot = 2.79309645313436 | epot = -20.6193111119725 | etot = -15.6871151211541 +974000 ekin = 2.03642559896498 | erot = 2.93377318653239 | epot = -20.614312681758 | etot = -15.6441138962606 +975000 ekin = 1.91630022907467 | erot = 2.56349308712614 | epot = -20.5694430140224 | etot = -16.0896496978216 +976000 ekin = 1.83216235810445 | erot = 2.64204586914641 | epot = -20.5231354926881 | etot = -16.0489272654372 +977000 ekin = 1.76505303121169 | erot = 2.68514846627339 | epot = -20.450057807627 | etot = -15.9998563101419 +978000 ekin = 1.73639184783128 | erot = 2.27119801193581 | epot = -20.3949825706915 | etot = -16.3873927109244 +979000 ekin = 1.81309943455166 | erot = 2.0382217960969 | epot = -20.3578721503554 | etot = -16.5065509197068 +980000 ekin = 1.79425326253144 | erot = 1.72046042714389 | epot = -20.3201056722031 | etot = -16.8053919825278 +981000 ekin = 1.84538588980124 | erot = 1.5997723280769 | epot = -20.3368599575054 | etot = -16.8917017396273 +982000 ekin = 1.9361024609619 | erot = 1.75747204617031 | epot = -20.4060032926331 | etot = -16.7124287855009 +983000 ekin = 1.99928359157551 | erot = 1.98902145591294 | epot = -20.4909781895417 | etot = -16.5026731420533 +984000 ekin = 2.19592051978336 | erot = 2.0961389717365 | epot = -20.625461827793 | etot = -16.3334023362731 +985000 ekin = 2.31254022438617 | erot = 2.24661234767528 | epot = -20.7844444229606 | etot = -16.2252918508992 +986000 ekin = 2.45455647294253 | erot = 2.08651767106892 | epot = -20.9596902957359 | etot = -16.4186161517244 +987000 ekin = 2.56068322151367 | erot = 2.27175324341725 | epot = -21.1348257089466 | etot = -16.3023892440157 +988000 ekin = 2.67201091365387 | erot = 2.31132475520005 | epot = -21.3185263075068 | etot = -16.3351906386529 +989000 ekin = 2.79950226646054 | erot = 2.49566247067108 | epot = -21.4876529502242 | etot = -16.1924882130926 +990000 ekin = 2.90927705603666 | erot = 2.70153575217409 | epot = -21.6276754302458 | etot = -16.0168626220351 +991000 ekin = 3.0768477512586 | erot = 3.08981572487771 | epot = -21.7184165043297 | etot = -15.5517530281934 +992000 ekin = 3.12051956981868 | erot = 3.14725854673712 | epot = -21.7580543270397 | etot = -15.4902762104839 +993000 ekin = 3.1206281076354 | erot = 3.10806695223056 | epot = -21.7488136709546 | etot = -15.5201186110886 +994000 ekin = 3.10341951101567 | erot = 3.39574822230794 | epot = -21.7355411993581 | etot = -15.2363734660345 +995000 ekin = 3.07116945452499 | erot = 3.61798155979366 | epot = -21.7172569404682 | etot = -15.0281059261496 +996000 ekin = 3.08751007567431 | erot = 3.2258719437312 | epot = -21.7092684412539 | etot = -15.3958864218484 +997000 ekin = 3.02133326540191 | erot = 3.2296690929186 | epot = -21.7044711321527 | etot = -15.4534687738322 +998000 ekin = 3.04814833733096 | erot = 3.33574456092159 | epot = -21.6714291500291 | etot = -15.2875362517765 +999000 ekin = 3.13698021613259 | erot = 3.24185323699451 | epot = -21.6125731456074 | etot = -15.2337396924803 +1000000 ekin = 3.12438752705776 | erot = 2.79887049874961 | epot = -21.5300188398266 | etot = -15.6067608140192 + 1000000 0.13886167 -1.3621774 0.016551227 -1.150352 9.5441241e-05 64000 +Loop time of 30.4944 on 1 procs for 1000000 steps with 16 atoms + +Performance: 28333.078 tau/day, 32792.915 timesteps/s +99.7% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 24.671 | 24.671 | 24.671 | 0.0 | 80.90 +Bond | 0.87876 | 0.87876 | 0.87876 | 0.0 | 2.88 +Neigh | 0.020568 | 0.020568 | 0.020568 | 0.0 | 0.07 +Comm | 0.3709 | 0.3709 | 0.3709 | 0.0 | 1.22 +Output | 0.15202 | 0.15202 | 0.15202 | 0.0 | 0.50 +Modify | 4.1177 | 4.1177 | 4.1177 | 0.0 | 13.50 +Other | | 0.283 | | | 0.93 + +Nlocal: 16.0000 ave 16 max 16 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0.00000 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 105.000 ave 105 max 105 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 105 +Ave neighs/atom = 6.5625000 +Ave special neighs/atom = 3.7500000 +Neighbor list builds = 1000 +Dangerous builds = 0 + +write_data last_config.${number}.* nocoeff +write_data last_config.2.* nocoeff +System init for write_data ... +#write_restart last_config.${number}.* +Total wall time: 0:00:30 diff --git a/examples/PACKAGES/cgdna/examples/oxDNA/duplex2/log.2Jul21.duplex2.g++.4 b/examples/PACKAGES/cgdna/examples/oxDNA/duplex2/log.2Jul21.duplex2.g++.4 new file mode 100644 index 0000000000..4356b9c90d --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/oxDNA/duplex2/log.2Jul21.duplex2.g++.4 @@ -0,0 +1,1173 @@ +LAMMPS (2 Jul 2021) +variable number equal 2 +variable ofreq equal 1000 +variable efreq equal 1000 +variable T equal 0.1 + +units lj + +dimension 3 + +newton on + +boundary p p p + +atom_style hybrid bond ellipsoid oxdna +WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (../atom_vec_hybrid.cpp:157) +atom_modify sort 0 1.0 + +# Pair interactions require lists of neighbours to be calculated +neighbor 2.0 bin +neigh_modify every 1 delay 0 check yes + +read_data data.duplex2 +Reading data file ... + orthogonal box = (-20.000000 -20.000000 -20.000000) to (20.000000 20.000000 20.000000) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 16 atoms + reading velocities ... + 16 velocities + scanning bonds ... + 1 = max bonds/atom + 16 ellipsoids + reading bonds ... + 13 bonds +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 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 = 0.001 seconds + read_data CPU = 0.005 seconds + +set atom * mass 3.1575 +Setting atom values ... + 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 +special_bonds lj 0 1 1 +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 1 1 + special bond factors coul: 0 0 0 + 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 = 0.000 seconds + +# 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 0.75 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 0.75 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/asphere +fix 2 all langevin ${T} ${T} 2.5 457145 angmom 10 +fix 2 all langevin 0.1 ${T} 2.5 457145 angmom 10 +fix 2 all langevin 0.1 0.1 2.5 457145 angmom 10 + +timestep 1e-5 + +#comm_style tiled +fix 3 all balance 1000 1.03 shift xyz 10 1.03 +comm_modify cutoff 3.8 + +compute quat all property/atom quatw quati quatj quatk + +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}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump out all custom 1000 out.${number}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump out all custom 1000 out.2.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump_modify out sort id +dump_modify out format line "%d %d %d %22.15le %22.15le %22.15le %d %d %d %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le" + +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 = 2.9560004 + ghost atom cutoff = 3.8 + binsize = 1.4780002, bins = 28 28 28 + 4 neighbor lists, perpetual/occasional/extra = 4 0 0 + (1) pair oxdna/excv, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard + (2) pair oxdna/hbond, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (3) pair oxdna/xstk, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (4) pair oxdna/coaxstk, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +0 ekin = 2.70475393009871 | erot = 2.80172072918779 | epot = -21.9967648054699 | etot = -16.4902901461834 +Per MPI rank memory allocation (min/avg/max) = 8.984 | 9.016 | 9.096 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 0 0.12021129 -1.3914531 0.016655298 -1.2057507 5.174549e-05 64000 +1000 ekin = 2.69992875879531 | erot = 3.03905971783101 | epot = -21.7993424099171 | etot = -16.0603539332907 +2000 ekin = 2.74236013741186 | erot = 2.48566425489664 | epot = -21.5864392778805 | etot = -16.358414885572 +3000 ekin = 2.71406239909253 | erot = 2.2379964617931 | epot = -21.4096440189505 | etot = -16.4575851580649 +4000 ekin = 2.62654210651837 | erot = 2.20187014105975 | epot = -21.2649637920051 | etot = -16.436551544427 +5000 ekin = 2.54619704507768 | erot = 2.19543579497861 | epot = -21.1625272503904 | etot = -16.4208944103341 +6000 ekin = 2.54036074498671 | erot = 2.24575383349946 | epot = -21.1026949544699 | etot = -16.3165803759837 +7000 ekin = 2.54636725719323 | erot = 2.17480262107778 | epot = -21.0944608538479 | etot = -16.3732909755769 +8000 ekin = 2.44266194745414 | erot = 1.89959276882142 | epot = -21.1290547630673 | etot = -16.7868000467917 +9000 ekin = 2.49849768578547 | erot = 1.91590827145359 | epot = -21.2010010008038 | etot = -16.7865950435647 +10000 ekin = 2.60405521154315 | erot = 2.31942457678919 | epot = -21.2714985323704 | etot = -16.3480187440381 +11000 ekin = 2.51729626827439 | erot = 2.60159361363173 | epot = -21.3305509557368 | etot = -16.2116610738307 +12000 ekin = 2.52572671978709 | erot = 2.38660744367415 | epot = -21.4045010372609 | etot = -16.4921668737996 +13000 ekin = 2.6003507735884 | erot = 2.37491144376808 | epot = -21.501501753381 | etot = -16.5262395360245 +14000 ekin = 2.66935763609378 | erot = 2.22902438599211 | epot = -21.5988036534075 | etot = -16.7004216313216 +15000 ekin = 2.71551281751847 | erot = 2.21389248221189 | epot = -21.6990132370777 | etot = -16.7696079373473 +16000 ekin = 2.84978299090939 | erot = 2.43940966993631 | epot = -21.7959192679746 | etot = -16.5067266071289 +17000 ekin = 2.95072779743509 | erot = 2.38947543725578 | epot = -21.8722593940791 | etot = -16.5320561593883 +18000 ekin = 2.85884496438636 | erot = 2.37101194861285 | epot = -21.9018380946369 | etot = -16.6719811816377 +19000 ekin = 2.77343461594062 | erot = 2.33973079907439 | epot = -21.8809702826779 | etot = -16.7678048676629 +20000 ekin = 2.58401274142397 | erot = 2.55272418280189 | epot = -21.8165314333068 | etot = -16.6797945090809 +21000 ekin = 2.51192366343062 | erot = 2.51457779660486 | epot = -21.7320362651688 | etot = -16.7055348051334 +22000 ekin = 2.49083859662966 | erot = 2.52955288592737 | epot = -21.6292667596243 | etot = -16.6088752770672 +23000 ekin = 2.39128650481518 | erot = 2.2075391744556 | epot = -21.5149142799637 | etot = -16.9160886006929 +24000 ekin = 2.35988329046228 | erot = 1.90440982269664 | epot = -21.4005066979858 | etot = -17.1362135848269 +25000 ekin = 2.28215741570376 | erot = 1.9697790536657 | epot = -21.3141881001702 | etot = -17.0622516308007 +26000 ekin = 2.19749762241965 | erot = 2.2783364703954 | epot = -21.263472573334 | etot = -16.7876384805189 +27000 ekin = 2.00825875058883 | erot = 2.19976409135101 | epot = -21.265928423673 | etot = -17.0579055817332 +28000 ekin = 1.84164368193047 | erot = 2.29604978886222 | epot = -21.2913487545157 | etot = -17.153655283723 +29000 ekin = 1.85165645974808 | erot = 2.1316357761727 | epot = -21.3636874932621 | etot = -17.3803952573413 +30000 ekin = 1.81585331071778 | erot = 2.36969485723272 | epot = -21.4672495085949 | etot = -17.2817013406444 +31000 ekin = 1.87586085382615 | erot = 2.30099083087629 | epot = -21.6118799895369 | etot = -17.4350283048345 +32000 ekin = 2.01266417384559 | erot = 2.39241064946051 | epot = -21.7843461993916 | etot = -17.3792713760855 +33000 ekin = 2.10031097060263 | erot = 2.65484725731934 | epot = -21.9744733587441 | etot = -17.2193151308221 +34000 ekin = 2.02466181562198 | erot = 2.84373149584292 | epot = -22.194126260332 | etot = -17.3257329488671 +35000 ekin = 1.97481459340813 | erot = 3.01731663707891 | epot = -22.4189097716656 | etot = -17.4267785411786 +36000 ekin = 2.01233253730944 | erot = 2.9176407320361 | epot = -22.6202547427807 | etot = -17.6902814734351 +37000 ekin = 2.07225850980039 | erot = 3.06834431569997 | epot = -22.8024087727696 | etot = -17.6618059472693 +38000 ekin = 2.05378795549781 | erot = 3.0363867535271 | epot = -22.9460226281607 | etot = -17.8558479191358 +39000 ekin = 2.06863065757201 | erot = 3.09515376673006 | epot = -23.0335342083504 | etot = -17.8697497840484 +40000 ekin = 2.00014415298571 | erot = 3.04584432430158 | epot = -23.0612280460053 | etot = -18.015239568718 +41000 ekin = 2.05172104966417 | erot = 2.77830340889767 | epot = -23.0196796418278 | etot = -18.189655183266 +42000 ekin = 2.05229847533166 | erot = 2.85273348534644 | epot = -22.9340198298525 | etot = -18.0289878691744 +43000 ekin = 1.9375580548129 | erot = 3.046505133258 | epot = -22.820917445214 | etot = -17.8368542571431 +44000 ekin = 1.84663697745675 | erot = 2.93951969808353 | epot = -22.703167317854 | etot = -17.9170106423137 +45000 ekin = 1.72975781399545 | erot = 2.60801842461352 | epot = -22.6010710155897 | etot = -18.2632947769807 +46000 ekin = 1.5918663290664 | erot = 2.62841769679508 | epot = -22.5067814781868 | etot = -18.2864974523253 +47000 ekin = 1.54109228867547 | erot = 2.65380906308329 | epot = -22.4139741210197 | etot = -18.2190727692609 +48000 ekin = 1.52801508900135 | erot = 2.56168528383555 | epot = -22.3146405234587 | etot = -18.2249401506218 +49000 ekin = 1.45236147507209 | erot = 2.19683353122211 | epot = -22.2336496311393 | etot = -18.5844546248451 +50000 ekin = 1.37133529115918 | erot = 2.38139075376814 | epot = -22.1777849612814 | etot = -18.4250589163541 +51000 ekin = 1.37894610429119 | erot = 2.55643955595488 | epot = -22.1214711763546 | etot = -18.1860855161085 +52000 ekin = 1.37307011220264 | erot = 2.64858735385417 | epot = -22.0854715362774 | etot = -18.0638140702206 +53000 ekin = 1.45140505120432 | erot = 2.86325966198773 | epot = -22.0769774994391 | etot = -17.7623127862471 +54000 ekin = 1.49400380215147 | erot = 3.02929024277184 | epot = -22.0888809603766 | etot = -17.5655869154533 +55000 ekin = 1.55040404860755 | erot = 2.51182875106841 | epot = -22.110508190484 | etot = -18.0482753908081 +56000 ekin = 1.49109168917175 | erot = 2.54803153869061 | epot = -22.1366154026192 | etot = -18.0974921747569 +57000 ekin = 1.50050137913426 | erot = 2.41737584414227 | epot = -22.1821202184231 | etot = -18.2642429951466 +58000 ekin = 1.60635589846639 | erot = 2.23996961758249 | epot = -22.2360694135128 | etot = -18.3897438974639 +59000 ekin = 1.72952597734791 | erot = 2.32633058396662 | epot = -22.2901578024364 | etot = -18.2343012411218 +60000 ekin = 1.69244797185259 | erot = 2.40027807279513 | epot = -22.3434040927657 | etot = -18.250678048118 +61000 ekin = 1.72620703032667 | erot = 2.11017860160473 | epot = -22.3831797154275 | etot = -18.5467940834961 +62000 ekin = 1.79594241743978 | erot = 2.21560837695549 | epot = -22.4218397438853 | etot = -18.41028894949 +63000 ekin = 1.77262742266283 | erot = 2.30422369990022 | epot = -22.4467748467827 | etot = -18.3699237242197 +64000 ekin = 1.85527283619093 | erot = 2.3126781136296 | epot = -22.4674777591492 | etot = -18.2995268093287 +65000 ekin = 1.78989203446879 | erot = 1.94802383598239 | epot = -22.4675168623455 | etot = -18.7296009918943 +66000 ekin = 1.77252597290745 | erot = 1.82642026775547 | epot = -22.4502267764221 | etot = -18.8512805357592 +67000 ekin = 1.80939758337874 | erot = 1.93052561353093 | epot = -22.440758264484 | etot = -18.7008350675744 +68000 ekin = 1.89908121763759 | erot = 2.02160808150964 | epot = -22.4404733275273 | etot = -18.5197840283801 +69000 ekin = 1.91605115497137 | erot = 1.99686686402571 | epot = -22.4556690038854 | etot = -18.5427509848884 +70000 ekin = 1.97266986208221 | erot = 1.99525089575647 | epot = -22.4717127742739 | etot = -18.5037920164352 +71000 ekin = 2.00234841846526 | erot = 2.03963009556294 | epot = -22.4872545087286 | etot = -18.4452759947004 +72000 ekin = 2.04989413571925 | erot = 2.251257126901 | epot = -22.5010508598365 | etot = -18.1998995972162 +73000 ekin = 1.96796663525086 | erot = 2.56091060599074 | epot = -22.5094020746161 | etot = -17.9805248333745 +74000 ekin = 1.94071763184331 | erot = 2.25118509796072 | epot = -22.4905641504119 | etot = -18.2986614206078 +75000 ekin = 1.90464776054054 | erot = 2.11018286106258 | epot = -22.4609449840088 | etot = -18.4461143624057 +76000 ekin = 1.96940901357865 | erot = 2.01632288693274 | epot = -22.4274745611146 | etot = -18.4417426606032 +77000 ekin = 1.94486767834805 | erot = 1.90684819966059 | epot = -22.3863373806159 | etot = -18.5346215026073 +78000 ekin = 1.96983919523036 | erot = 1.93099842937097 | epot = -22.344384650684 | etot = -18.4435470260826 +79000 ekin = 1.95938649015114 | erot = 1.86810626994579 | epot = -22.2942796582418 | etot = -18.4667868981449 +80000 ekin = 2.08117502277241 | erot = 1.51004106283071 | epot = -22.2616445282532 | etot = -18.6704284426501 +81000 ekin = 2.12565876638683 | erot = 1.68774361309041 | epot = -22.2503002969457 | etot = -18.4368979174685 +82000 ekin = 2.1024876598189 | erot = 1.68162562422037 | epot = -22.2731769674722 | etot = -18.4890636834329 +83000 ekin = 2.14448498615641 | erot = 1.81975712217532 | epot = -22.304671895878 | etot = -18.3404297875462 +84000 ekin = 2.13258101148045 | erot = 2.02922410781381 | epot = -22.3428808393218 | etot = -18.1810757200275 +85000 ekin = 2.08512493333083 | erot = 2.32083438054863 | epot = -22.3826539010024 | etot = -17.9766945871229 +86000 ekin = 2.17050776391433 | erot = 1.96275338625837 | epot = -22.4224341826942 | etot = -18.2891730325215 +87000 ekin = 2.2398985260089 | erot = 2.23705181642094 | epot = -22.4705294491959 | etot = -17.9935791067661 +88000 ekin = 2.27467140557785 | erot = 2.15326395377642 | epot = -22.513560970712 | etot = -18.0856256113577 +89000 ekin = 2.28843889082878 | erot = 2.12736799131705 | epot = -22.5645528135015 | etot = -18.1487459313557 +90000 ekin = 2.30332724032361 | erot = 2.29619358357547 | epot = -22.621069415243 | etot = -18.021548591344 +91000 ekin = 2.31381008485173 | erot = 2.07740016205537 | epot = -22.6563472804759 | etot = -18.2651370335688 +92000 ekin = 2.37378013130092 | erot = 2.23716627480794 | epot = -22.6690655261852 | etot = -18.0581191200763 +93000 ekin = 2.26456629794214 | erot = 2.65755706511332 | epot = -22.6595495475479 | etot = -17.7374261844924 +94000 ekin = 2.27111991294099 | erot = 2.70843483649312 | epot = -22.6144390606054 | etot = -17.6348843111713 +95000 ekin = 2.16051509784259 | erot = 2.76861411098494 | epot = -22.5458959635297 | etot = -17.6167667547022 +96000 ekin = 2.13622684332841 | erot = 3.00618377960085 | epot = -22.4457322783082 | etot = -17.3033216553789 +97000 ekin = 2.07419989457639 | erot = 2.65264916199247 | epot = -22.3153975468028 | etot = -17.588548490234 +98000 ekin = 2.11485220649791 | erot = 2.62887211771588 | epot = -22.2055031918167 | etot = -17.4617788676029 +99000 ekin = 2.14284693208925 | erot = 2.66222856414602 | epot = -22.1106632337977 | etot = -17.3055877375625 +100000 ekin = 2.1730834183665 | erot = 2.09482283074159 | epot = -22.043708504035 | etot = -17.7758022549269 +101000 ekin = 2.14866231805627 | erot = 2.38819764750835 | epot = -22.0122713210887 | etot = -17.4754113555241 +102000 ekin = 2.16493629238997 | erot = 2.64896606924374 | epot = -22.0210513992314 | etot = -17.2071490375977 +103000 ekin = 2.15114511690207 | erot = 2.56525012972715 | epot = -22.0652696455725 | etot = -17.3488743989433 +104000 ekin = 2.15671515638238 | erot = 2.62706983245359 | epot = -22.1421811666569 | etot = -17.358396177821 +105000 ekin = 2.12719541152403 | erot = 2.65706885533805 | epot = -22.2143972740324 | etot = -17.4301330071703 +106000 ekin = 2.1377470772108 | erot = 2.76654607800828 | epot = -22.2775634673612 | etot = -17.3732703121421 +107000 ekin = 2.20102004108557 | erot = 2.66823836970957 | epot = -22.3043515122748 | etot = -17.4350931014797 +108000 ekin = 2.17638500145548 | erot = 2.80828381708576 | epot = -22.3097186034589 | etot = -17.3250497849176 +109000 ekin = 2.19829684637025 | erot = 2.90666104596411 | epot = -22.282790113145 | etot = -17.1778322208107 +110000 ekin = 2.17152588755655 | erot = 2.81646086297867 | epot = -22.2246380567944 | etot = -17.2366513062592 +111000 ekin = 2.1537343646266 | erot = 2.45540077609881 | epot = -22.1236900284647 | etot = -17.5145548877393 +112000 ekin = 2.13686027679006 | erot = 2.53611388444163 | epot = -21.9714471685635 | etot = -17.2984730073318 +113000 ekin = 2.14753928432348 | erot = 2.38847611973762 | epot = -21.7866419003015 | etot = -17.2506264962404 +114000 ekin = 2.12631244931904 | erot = 2.25317215555341 | epot = -21.5978462560726 | etot = -17.2183616512002 +115000 ekin = 2.10651342910372 | erot = 2.32111327425019 | epot = -21.4106414032646 | etot = -16.9830146999107 +116000 ekin = 2.05857214689201 | erot = 2.34273379327708 | epot = -21.2543641951754 | etot = -16.8530582550063 +117000 ekin = 2.06082171760157 | erot = 2.29311267774735 | epot = -21.1252553707799 | etot = -16.771320975431 +118000 ekin = 2.07134223704075 | erot = 2.26440570108461 | epot = -21.020110076221 | etot = -16.6843621380957 +119000 ekin = 2.06457225589943 | erot = 1.93952258456715 | epot = -20.9769994108546 | etot = -16.972904570388 +120000 ekin = 2.11859853404644 | erot = 1.85164657615878 | epot = -20.9836901114857 | etot = -17.0134450012804 +121000 ekin = 2.16647853751427 | erot = 2.33645973353316 | epot = -21.0297394121115 | etot = -16.5268011410641 +122000 ekin = 2.26904266267125 | erot = 2.41049986821536 | epot = -21.1056070652395 | etot = -16.4260645343529 +123000 ekin = 2.21420535468718 | erot = 2.31638894325154 | epot = -21.1806353306483 | etot = -16.6500410327096 +124000 ekin = 2.25664202990643 | erot = 2.58640626588714 | epot = -21.2735600007682 | etot = -16.4305117049747 +125000 ekin = 2.28621615469859 | erot = 2.48741243437927 | epot = -21.33670340398 | etot = -16.5630748149022 +126000 ekin = 2.35529670025442 | erot = 2.68371862500862 | epot = -21.3743088823657 | etot = -16.3352935571027 +127000 ekin = 2.31727265883053 | erot = 2.65927495810834 | epot = -21.3864411166437 | etot = -16.4098934997048 +128000 ekin = 2.43349491835542 | erot = 2.48790131465779 | epot = -21.3667639128875 | etot = -16.4453676798743 +129000 ekin = 2.39675815548537 | erot = 2.10710860946299 | epot = -21.3539228728258 | etot = -16.8500561078775 +130000 ekin = 2.41755439047172 | erot = 1.81077952884566 | epot = -21.3548853564728 | etot = -17.1265514371554 +131000 ekin = 2.40648552369037 | erot = 1.77591735253035 | epot = -21.3574203976689 | etot = -17.1750175214481 +132000 ekin = 2.40897764408254 | erot = 1.730598467728 | epot = -21.3537520189401 | etot = -17.2141759071296 +133000 ekin = 2.37448540151596 | erot = 1.85880466212885 | epot = -21.3533218886588 | etot = -17.120031825014 +134000 ekin = 2.35796776832177 | erot = 2.06779644045339 | epot = -21.3551168402504 | etot = -16.9293526314752 +135000 ekin = 2.32265431042309 | erot = 2.18050776639534 | epot = -21.3445924581615 | etot = -16.841430381343 +136000 ekin = 2.26143919660737 | erot = 2.06564627363195 | epot = -21.3331599119328 | etot = -17.0060744416935 +137000 ekin = 2.23396906090406 | erot = 2.26473864092821 | epot = -21.3170510126767 | etot = -16.8183433108445 +138000 ekin = 2.25323790872622 | erot = 2.21298196842966 | epot = -21.3256388087684 | etot = -16.8594189316125 +139000 ekin = 2.35354475362125 | erot = 2.11114514997111 | epot = -21.4066516687639 | etot = -16.9419617651716 +140000 ekin = 2.31521381923623 | erot = 2.26671366611825 | epot = -21.4995923309512 | etot = -16.9176648455967 +141000 ekin = 2.33446890243273 | erot = 2.2458560577034 | epot = -21.5117862025255 | etot = -16.9314612423893 +142000 ekin = 2.33661695709308 | erot = 1.99377963333143 | epot = -21.5249788887696 | etot = -17.1945822983451 +143000 ekin = 2.35917698394992 | erot = 1.78177229585752 | epot = -21.5633348907872 | etot = -17.4223856109798 +144000 ekin = 2.41193656560927 | erot = 1.85068539007341 | epot = -21.6190569181184 | etot = -17.3564349624357 +145000 ekin = 2.50328391189521 | erot = 1.97991868781725 | epot = -21.6627615329474 | etot = -17.1795589332349 +146000 ekin = 2.52501086531617 | erot = 1.94890179310193 | epot = -21.7158596570766 | etot = -17.2419469986585 +147000 ekin = 2.55047937715167 | erot = 1.85137728928154 | epot = -21.7917365034049 | etot = -17.3898798369717 +148000 ekin = 2.52990172449131 | erot = 2.00218673263758 | epot = -21.8973033212467 | etot = -17.3652148641178 +149000 ekin = 2.47322709286654 | erot = 2.00142069560529 | epot = -22.0256184185787 | etot = -17.5509706301069 +150000 ekin = 2.55997956203425 | erot = 2.04181533809334 | epot = -22.1371239984736 | etot = -17.535329098346 +151000 ekin = 2.44470695881357 | erot = 2.34031071867535 | epot = -22.2527174105277 | etot = -17.4676997330388 +152000 ekin = 2.44475737305745 | erot = 2.26076754628984 | epot = -22.3351232248327 | etot = -17.6295983054854 +153000 ekin = 2.46166206744171 | erot = 2.17894561391992 | epot = -22.3636879590958 | etot = -17.7230802777341 +154000 ekin = 2.49242904735496 | erot = 2.18959276990461 | epot = -22.3683882355899 | etot = -17.6863664183303 +155000 ekin = 2.44328722883231 | erot = 2.13628761933913 | epot = -22.3356925905996 | etot = -17.7561177424282 +156000 ekin = 2.45031007040204 | erot = 2.26271751825021 | epot = -22.2682169791444 | etot = -17.5551893904921 +157000 ekin = 2.46907480878132 | erot = 1.93271915185536 | epot = -22.2160752580766 | etot = -17.8142812974399 +158000 ekin = 2.47549100134241 | erot = 1.8913430375128 | epot = -22.1750861634876 | etot = -17.8082521246323 +159000 ekin = 2.44378132199929 | erot = 1.82517595680765 | epot = -22.1335445885755 | etot = -17.8645873097686 +160000 ekin = 2.35644874685005 | erot = 1.85678861125791 | epot = -22.1078628335997 | etot = -17.8946254754918 +161000 ekin = 2.44175357097686 | erot = 2.14888928050333 | epot = -22.1031987495152 | etot = -17.512555898035 +162000 ekin = 2.46554036240822 | erot = 2.05333880369385 | epot = -22.1046164027324 | etot = -17.5857372366303 +163000 ekin = 2.36847802529543 | erot = 2.16987713772662 | epot = -22.1331210722207 | etot = -17.5947659091986 +164000 ekin = 2.31295455943998 | erot = 2.1887977205257 | epot = -22.1887776544464 | etot = -17.6870253744808 +165000 ekin = 2.37278415235371 | erot = 2.59415671104245 | epot = -22.269158133539 | etot = -17.3022172701428 +166000 ekin = 2.4571517702507 | erot = 2.91759661846332 | epot = -22.3489659308413 | etot = -16.9742175421273 +167000 ekin = 2.52772481698523 | erot = 2.95707760474977 | epot = -22.4233688575491 | etot = -16.9385664358141 +168000 ekin = 2.38117634975353 | erot = 2.66863240829489 | epot = -22.4863077773179 | etot = -17.4364990192695 +169000 ekin = 2.37442003008243 | erot = 3.02523535510244 | epot = -22.5524544630733 | etot = -17.1527990778884 +170000 ekin = 2.35912346263692 | erot = 3.26723708493091 | epot = -22.5931462410023 | etot = -16.9667856934345 +171000 ekin = 2.30318527402303 | erot = 3.14616282609875 | epot = -22.609006009243 | etot = -17.1596579091213 +172000 ekin = 2.2740316291813 | erot = 3.03566839385151 | epot = -22.5926818968567 | etot = -17.2829818738239 +173000 ekin = 2.2834164296893 | erot = 3.07205239473259 | epot = -22.5825638558613 | etot = -17.2270950314394 +174000 ekin = 2.32458116486063 | erot = 3.00979281518586 | epot = -22.5948442115049 | etot = -17.2604702314584 +175000 ekin = 2.28314539624411 | erot = 2.68632336807997 | epot = -22.6176552757194 | etot = -17.6481865113953 +176000 ekin = 2.39450710620737 | erot = 2.64107287395728 | epot = -22.6667041549035 | etot = -17.6311241747389 +177000 ekin = 2.34061737024895 | erot = 2.84587683178913 | epot = -22.7367147797011 | etot = -17.550220577663 +178000 ekin = 2.37612348031839 | erot = 3.01155432501149 | epot = -22.8363255725682 | etot = -17.4486477672383 +179000 ekin = 2.44543239233025 | erot = 2.86468226567423 | epot = -22.9489860454763 | etot = -17.6388713874718 +180000 ekin = 2.43660202081815 | erot = 2.76977637853855 | epot = -23.0553980647271 | etot = -17.8490196653704 +181000 ekin = 2.48112579799578 | erot = 2.62783914170244 | epot = -23.1486576952534 | etot = -18.0396927555552 +182000 ekin = 2.49495772650956 | erot = 2.4219283767703 | epot = -23.2214385077917 | etot = -18.3045524045118 +183000 ekin = 2.64232135835008 | erot = 2.16689603195343 | epot = -23.2638526717324 | etot = -18.4546352814289 +184000 ekin = 2.60197203740116 | erot = 2.23382360906437 | epot = -23.281896504963 | etot = -18.4461008584975 +185000 ekin = 2.57711189972515 | erot = 2.46016697006761 | epot = -23.3003293492567 | etot = -18.263050479464 +186000 ekin = 2.52186177988752 | erot = 2.57013836767114 | epot = -23.3067390551247 | etot = -18.2147389075661 +187000 ekin = 2.50245214010155 | erot = 2.79417927414254 | epot = -23.2961635629811 | etot = -17.999532148737 +188000 ekin = 2.46480838237763 | erot = 3.04604077517077 | epot = -23.2499789204155 | etot = -17.7391297628671 +189000 ekin = 2.30511335916345 | erot = 2.75740516208171 | epot = -23.1747970843814 | etot = -18.1122785631363 +190000 ekin = 2.21392698297057 | erot = 2.7195569697482 | epot = -23.0904117080343 | etot = -18.1569277553156 +191000 ekin = 2.16967810266233 | erot = 2.75919231540795 | epot = -23.0140192997739 | etot = -18.0851488817036 +192000 ekin = 1.98382084286023 | erot = 3.0342957441601 | epot = -22.932931475377 | etot = -17.9148148883567 +193000 ekin = 1.85970667375602 | erot = 2.92182615510918 | epot = -22.8656246963102 | etot = -18.0840918674449 +194000 ekin = 1.79296966804507 | erot = 2.88349607002158 | epot = -22.8222401649262 | etot = -18.1457744268595 +195000 ekin = 1.64582813172123 | erot = 2.50667314432805 | epot = -22.7522033865825 | etot = -18.5997021105332 +196000 ekin = 1.60167277963834 | erot = 2.389891779398 | epot = -22.6637097277972 | etot = -18.6721451687609 +197000 ekin = 1.71167813407953 | erot = 2.0958900785364 | epot = -22.5747312796683 | etot = -18.7671630670524 +198000 ekin = 1.6477625476503 | erot = 1.92608890072771 | epot = -22.4842649258581 | etot = -18.9104134774801 +199000 ekin = 1.65621021226667 | erot = 2.21876596478764 | epot = -22.4280470542138 | etot = -18.5530708771595 +200000 ekin = 1.68396557470043 | erot = 2.18851360029551 | epot = -22.3792802940388 | etot = -18.5068011190429 +201000 ekin = 1.58452256050707 | erot = 2.76907779285225 | epot = -22.3014443905322 | etot = -17.9478440371729 +202000 ekin = 1.54321939213116 | erot = 2.44655962102416 | epot = -22.2136540120257 | etot = -18.2238749988704 +203000 ekin = 1.49527423056762 | erot = 2.44440846517485 | epot = -22.1231335789825 | etot = -18.18345088324 +204000 ekin = 1.42525079936429 | erot = 2.83745592867434 | epot = -22.0409614513841 | etot = -17.7782547233455 +205000 ekin = 1.42978422295413 | erot = 2.95341773064209 | epot = -21.9571851603537 | etot = -17.5739832067575 +206000 ekin = 1.36049778309753 | erot = 2.83549996707315 | epot = -21.8974335725847 | etot = -17.701435822414 +207000 ekin = 1.29887157812385 | erot = 3.03783363013874 | epot = -21.8430515160585 | etot = -17.5063463077959 +208000 ekin = 1.34341544648367 | erot = 3.11373358018432 | epot = -21.7856032354132 | etot = -17.3284542087452 +209000 ekin = 1.37014771279221 | erot = 2.91335961336079 | epot = -21.7135808557961 | etot = -17.4300735296431 +210000 ekin = 1.42476756889871 | erot = 2.89331189478055 | epot = -21.5850142544314 | etot = -17.2669347907521 +211000 ekin = 1.34927361868025 | erot = 2.68288143618388 | epot = -21.4400426672502 | etot = -17.407887612386 +212000 ekin = 1.49128069580886 | erot = 2.70604382180414 | epot = -21.2914762616266 | etot = -17.0941517440136 +213000 ekin = 1.59986466327348 | erot = 2.65822930237663 | epot = -21.1410448576728 | etot = -16.8829508920227 +214000 ekin = 1.5757095331727 | erot = 2.79629927670816 | epot = -20.9904223688208 | etot = -16.6184135589399 +215000 ekin = 1.63256105235984 | erot = 2.69597024855507 | epot = -20.8601256454149 | etot = -16.5315943445 +216000 ekin = 1.6706438526472 | erot = 2.44739930798256 | epot = -20.7555716480128 | etot = -16.637528487383 +217000 ekin = 1.62188800637991 | erot = 2.43305557283328 | epot = -20.7224133282123 | etot = -16.6674697489991 +218000 ekin = 1.64606636901754 | erot = 2.64869814661889 | epot = -20.7502510322015 | etot = -16.4554865165651 +219000 ekin = 1.70353414409861 | erot = 2.79972211302508 | epot = -20.7845992910569 | etot = -16.2813430339333 +220000 ekin = 1.74880022179267 | erot = 2.64905074347642 | epot = -20.8396457684434 | etot = -16.4417948031743 +221000 ekin = 1.81236487768055 | erot = 2.93669133915729 | epot = -20.9499015869697 | etot = -16.2008453701318 +222000 ekin = 1.8464916185936 | erot = 2.8528717577386 | epot = -21.0927343336171 | etot = -16.3933709572849 +223000 ekin = 1.87441660338496 | erot = 2.96311764811079 | epot = -21.256488559318 | etot = -16.4189543078222 +224000 ekin = 2.099077858395 | erot = 2.75433402152822 | epot = -21.4248183617082 | etot = -16.5714064817849 +225000 ekin = 2.30010533938633 | erot = 2.67454361218696 | epot = -21.6008171170613 | etot = -16.626168165488 +226000 ekin = 2.42689725101247 | erot = 2.70736025408605 | epot = -21.7515066872426 | etot = -16.6172491821441 +227000 ekin = 2.5489592916598 | erot = 2.79460739709124 | epot = -21.8741313055211 | etot = -16.5305646167701 +228000 ekin = 2.61677978890101 | erot = 2.79388359916089 | epot = -21.973054308316 | etot = -16.5623909202541 +229000 ekin = 2.63216772040858 | erot = 2.92346177925241 | epot = -22.0307357525402 | etot = -16.4751062528792 +230000 ekin = 2.58390489345892 | erot = 2.87686964533661 | epot = -22.0461245567339 | etot = -16.5853500179384 +231000 ekin = 2.66188078761021 | erot = 2.60162661808981 | epot = -22.0186848953781 | etot = -16.7551774896781 +232000 ekin = 2.65841421937251 | erot = 2.5895008496799 | epot = -21.952644801982 | etot = -16.7047297329296 +233000 ekin = 2.67013502535664 | erot = 2.39334157986007 | epot = -21.8593772977148 | etot = -16.7959006924981 +234000 ekin = 2.55687226826843 | erot = 2.28743657262095 | epot = -21.7196048549654 | etot = -16.875296014076 +235000 ekin = 2.40908240211938 | erot = 2.18856718834614 | epot = -21.5568246763417 | etot = -16.9591750858761 +236000 ekin = 2.45296495728498 | erot = 1.73228998399408 | epot = -21.3990016680233 | etot = -17.2137467267443 +237000 ekin = 2.45647675573909 | erot = 1.55838299475453 | epot = -21.2711453873863 | etot = -17.2562856368927 +238000 ekin = 2.45085948587478 | erot = 1.73357194764442 | epot = -21.1889221126868 | etot = -17.0044906791676 +239000 ekin = 2.46602609451874 | erot = 1.90065188676605 | epot = -21.166756319606 | etot = -16.8000783383212 +240000 ekin = 2.33796945986692 | erot = 2.10011736609387 | epot = -21.1933792884251 | etot = -16.7552924624643 +241000 ekin = 2.44155086640189 | erot = 2.52942218937962 | epot = -21.2654521458313 | etot = -16.2944790900498 +242000 ekin = 2.43726026146497 | erot = 2.56189785799929 | epot = -21.3596468217689 | etot = -16.3604887023046 +243000 ekin = 2.38527720170892 | erot = 2.92483517968791 | epot = -21.4476955876489 | etot = -16.1375832062521 +244000 ekin = 2.43305152135009 | erot = 3.13030199682032 | epot = -21.5253542662414 | etot = -15.962000748071 +245000 ekin = 2.34248058405637 | erot = 3.39654754017984 | epot = -21.5746719384287 | etot = -15.8356438141925 +246000 ekin = 2.22203010314013 | erot = 3.24539512103687 | epot = -21.6102612139387 | etot = -16.1428359897617 +247000 ekin = 2.18161414825927 | erot = 3.17708625003423 | epot = -21.6121017617733 | etot = -16.2534013634798 +248000 ekin = 2.1478602785734 | erot = 2.93493583442515 | epot = -21.5821175301772 | etot = -16.4993214171787 +249000 ekin = 2.1154622560352 | erot = 2.65676577989598 | epot = -21.5328260462557 | etot = -16.7605980103245 +250000 ekin = 2.08258254452512 | erot = 2.5127810917753 | epot = -21.4612192152784 | etot = -16.865855578978 +251000 ekin = 1.97424894878218 | erot = 2.34806738759122 | epot = -21.3923428532782 | etot = -17.0700265169048 +252000 ekin = 1.97048808369658 | erot = 1.99115759882258 | epot = -21.3271316585962 | etot = -17.365485976077 +253000 ekin = 2.01408243379406 | erot = 2.32755027924602 | epot = -21.2782132891153 | etot = -16.9365805760753 +254000 ekin = 2.08055003788165 | erot = 1.89671800228131 | epot = -21.2526263857111 | etot = -17.2753583455481 +255000 ekin = 2.03693196256137 | erot = 2.07777286412269 | epot = -21.2590218685806 | etot = -17.1443170418966 +256000 ekin = 2.09443852502215 | erot = 1.9307299733728 | epot = -21.2924018193622 | etot = -17.2672333209673 +257000 ekin = 2.15892268396653 | erot = 1.80542946186151 | epot = -21.3549991612156 | etot = -17.3906470153876 +258000 ekin = 2.17985531861447 | erot = 1.78899461221364 | epot = -21.4290810676496 | etot = -17.4602311368214 +259000 ekin = 2.21879481100378 | erot = 2.00042152481937 | epot = -21.5156859416453 | etot = -17.2964696058222 +260000 ekin = 2.23230781087038 | erot = 1.9246911998121 | epot = -21.5739218213468 | etot = -17.4169228106643 +261000 ekin = 2.20725422443409 | erot = 1.9506311297175 | epot = -21.6226626065191 | etot = -17.4647772523675 +262000 ekin = 2.25364220587787 | erot = 1.86806956106366 | epot = -21.6606203978344 | etot = -17.5389086308929 +263000 ekin = 2.27451911244103 | erot = 1.88576182425905 | epot = -21.6707355563002 | etot = -17.5104546196001 +264000 ekin = 2.31743274100668 | erot = 1.89043794607685 | epot = -21.665836761993 | etot = -17.4579660749095 +265000 ekin = 2.34289229985172 | erot = 2.08595197099478 | epot = -21.6767978216755 | etot = -17.247953550829 +266000 ekin = 2.38993006534833 | erot = 2.06541078395749 | epot = -21.7067349963998 | etot = -17.251394147094 +267000 ekin = 2.42913514053654 | erot = 1.90515845127836 | epot = -21.7537718671937 | etot = -17.4194782753788 +268000 ekin = 2.56337406000808 | erot = 1.9262375618368 | epot = -21.8331768183359 | etot = -17.3435651964911 +269000 ekin = 2.61168966394751 | erot = 1.99189529087476 | epot = -21.8974804447419 | etot = -17.2938954899196 +270000 ekin = 2.53639435963124 | erot = 2.18070434963338 | epot = -21.9584187694415 | etot = -17.2413200601769 +271000 ekin = 2.47304999487576 | erot = 2.35836713203746 | epot = -21.9991923760467 | etot = -17.1677752491335 +272000 ekin = 2.47073160362057 | erot = 2.18239415020593 | epot = -22.0193810519898 | etot = -17.3662552981633 +273000 ekin = 2.41611288682344 | erot = 2.11264062363068 | epot = -22.0447361710735 | etot = -17.5159826606194 +274000 ekin = 2.33309205622051 | erot = 2.12677358473254 | epot = -22.0456863660977 | etot = -17.5858207251447 +275000 ekin = 2.2532514977808 | erot = 2.1934534644948 | epot = -21.9873759762877 | etot = -17.5406710140121 +276000 ekin = 2.11579900114231 | erot = 2.01180248953941 | epot = -21.898147992951 | etot = -17.7705465022692 +277000 ekin = 2.01204365223002 | erot = 1.98722100035171 | epot = -21.7960888645597 | etot = -17.796824211978 +278000 ekin = 1.94141858256043 | erot = 2.28521819509407 | epot = -21.7113859217471 | etot = -17.4847491440926 +279000 ekin = 1.83792081872233 | erot = 2.29363129336715 | epot = -21.6511613802401 | etot = -17.5196092681506 +280000 ekin = 1.73807918416884 | erot = 2.50531944195158 | epot = -21.6488609007439 | etot = -17.4054622746235 +281000 ekin = 1.7343274310991 | erot = 2.68378820070505 | epot = -21.6510875258492 | etot = -17.232971894045 +282000 ekin = 1.70745435944703 | erot = 2.46311716439966 | epot = -21.7026331884707 | etot = -17.5320616646241 +283000 ekin = 1.60185741540728 | erot = 2.73972949535769 | epot = -21.7889693093868 | etot = -17.4473823986219 +284000 ekin = 1.45656966763946 | erot = 3.08718988751354 | epot = -21.9109766986026 | etot = -17.3672171434496 +285000 ekin = 1.52336397324813 | erot = 3.23489044535602 | epot = -22.077134823922 | etot = -17.3188804053178 +286000 ekin = 1.52886747117861 | erot = 3.26500488671044 | epot = -22.2419806366666 | etot = -17.4481082787776 +287000 ekin = 1.55827258137914 | erot = 3.21853982890253 | epot = -22.3745806229378 | etot = -17.5977682126562 +288000 ekin = 1.62221220393012 | erot = 3.11944065317533 | epot = -22.4753647550738 | etot = -17.7337118979683 +289000 ekin = 1.6725177195504 | erot = 2.53263586427476 | epot = -22.5286401037665 | etot = -18.3234865199413 +290000 ekin = 1.79922183320684 | erot = 2.60060797838042 | epot = -22.5663935494001 | etot = -18.1665637378129 +291000 ekin = 1.83910683599852 | erot = 2.21931974991997 | epot = -22.5984502564983 | etot = -18.5400236705798 +292000 ekin = 1.94895219983996 | erot = 2.13471584079374 | epot = -22.6223121384565 | etot = -18.5386440978228 +293000 ekin = 2.00848212838236 | erot = 2.19116654326696 | epot = -22.6334508938888 | etot = -18.4338022222395 +294000 ekin = 2.10559198417455 | erot = 1.93202707864317 | epot = -22.6586912703105 | etot = -18.6210722074928 +295000 ekin = 2.21769154753227 | erot = 1.88155097269466 | epot = -22.7095788430015 | etot = -18.6103363227746 +296000 ekin = 2.33458415024599 | erot = 2.23498610265743 | epot = -22.7640278342613 | etot = -18.1944575813579 +297000 ekin = 2.4288563229209 | erot = 1.96776290060617 | epot = -22.8238447137231 | etot = -18.427225490196 +298000 ekin = 2.55470243764216 | erot = 2.23334330823271 | epot = -22.9186285858851 | etot = -18.1305828400102 +299000 ekin = 2.66453185837124 | erot = 2.34987058034016 | epot = -23.0168248151097 | etot = -18.0024223763983 +300000 ekin = 2.72119699302716 | erot = 2.29170874462643 | epot = -23.0901056634067 | etot = -18.0771999257531 +301000 ekin = 2.81586193114724 | erot = 2.13213339022168 | epot = -23.1495883754428 | etot = -18.2015930540739 +302000 ekin = 2.91520994762744 | erot = 1.8827605169696 | epot = -23.1915517299786 | etot = -18.3935812653816 +303000 ekin = 3.00910392441906 | erot = 1.95969044044566 | epot = -23.2200453504933 | etot = -18.2512509856286 +304000 ekin = 3.09252107593619 | erot = 1.6252402693675 | epot = -23.236224750659 | etot = -18.5184634053553 +305000 ekin = 3.18333327783383 | erot = 1.6471076729939 | epot = -23.2396880778629 | etot = -18.4092471270352 +306000 ekin = 3.23038524508787 | erot = 1.86572791579384 | epot = -23.222672281532 | etot = -18.1265591206503 +307000 ekin = 3.17553918919369 | erot = 2.33048974790651 | epot = -23.1930577755999 | etot = -17.6870288384997 +308000 ekin = 3.05565196722459 | erot = 2.12851261980203 | epot = -23.1373688624437 | etot = -17.9532042754171 +309000 ekin = 3.06886265684608 | erot = 2.25716457141466 | epot = -23.0626811521325 | etot = -17.7366539238718 +310000 ekin = 2.91034787850185 | erot = 2.45832048654338 | epot = -23.0039736316975 | etot = -17.6353052666522 +311000 ekin = 2.80209798482135 | erot = 2.69963602433984 | epot = -22.9644587572485 | etot = -17.4627247480873 +312000 ekin = 2.89133577486423 | erot = 2.91057311416264 | epot = -22.9280382115918 | etot = -17.126129322565 +313000 ekin = 2.85188593774405 | erot = 2.647560991136 | epot = -22.9072517674231 | etot = -17.407804838543 +314000 ekin = 2.78595369543581 | erot = 2.70015943474036 | epot = -22.9231273154876 | etot = -17.4370141853114 +315000 ekin = 2.80274029888255 | erot = 2.58977766570975 | epot = -22.9544686180926 | etot = -17.5619506535003 +316000 ekin = 2.8131693061063 | erot = 2.69098007120303 | epot = -22.9778084391865 | etot = -17.4736590618771 +317000 ekin = 2.92747042873615 | erot = 2.60588706069167 | epot = -22.9662401312093 | etot = -17.4328826417815 +318000 ekin = 2.92235999955187 | erot = 2.47590791759846 | epot = -22.9395079234947 | etot = -17.5412400063443 +319000 ekin = 2.95294558428569 | erot = 2.32846959673444 | epot = -22.8862142058978 | etot = -17.6047990248777 +320000 ekin = 2.96034320261015 | erot = 1.9613246232207 | epot = -22.8325608441838 | etot = -17.9108930183529 +321000 ekin = 3.0506123149287 | erot = 1.60256900115909 | epot = -22.7729675622172 | etot = -18.1197862461294 +322000 ekin = 3.06917008169242 | erot = 1.78242384845945 | epot = -22.7183310735855 | etot = -17.8667371434336 +323000 ekin = 3.01773744699225 | erot = 1.54792296048668 | epot = -22.6793347879491 | etot = -18.1136743804702 +324000 ekin = 3.00480822228207 | erot = 1.41906862436121 | epot = -22.6494390826943 | etot = -18.225562236051 +325000 ekin = 2.89783034430756 | erot = 1.53330273244729 | epot = -22.6175860707658 | etot = -18.186452994011 +326000 ekin = 2.86411015648586 | erot = 1.46437933803477 | epot = -22.5787186521105 | etot = -18.2502291575899 +327000 ekin = 2.85311531697703 | erot = 1.586968215819 | epot = -22.5591982819074 | etot = -18.1191147491114 +328000 ekin = 2.86747144026844 | erot = 1.74413948970451 | epot = -22.5408974569851 | etot = -17.9292865270122 +329000 ekin = 2.78611224528683 | erot = 1.59178805962532 | epot = -22.4940152398142 | etot = -18.116114934902 +330000 ekin = 2.69317692812664 | erot = 1.77728472427353 | epot = -22.4199575472594 | etot = -17.9494958948593 +331000 ekin = 2.66550770553886 | erot = 1.86897796248962 | epot = -22.3262951615913 | etot = -17.7918094935628 +332000 ekin = 2.46548011243449 | erot = 1.7863999774723 | epot = -22.2432651292251 | etot = -17.9913850393183 +333000 ekin = 2.38707429510581 | erot = 1.88540525492867 | epot = -22.1912828165259 | etot = -17.9188032664914 +334000 ekin = 2.2984232336711 | erot = 1.9156954724491 | epot = -22.1605657807781 | etot = -17.9464470746579 +335000 ekin = 2.14328705611348 | erot = 1.93351743363523 | epot = -22.1267428568707 | etot = -18.049938367122 +336000 ekin = 2.17230386456888 | erot = 1.84213347788919 | epot = -22.0906093676854 | etot = -18.0761720252273 +337000 ekin = 2.12998408141735 | erot = 1.61504892612894 | epot = -22.0362365245475 | etot = -18.2912035170012 +338000 ekin = 2.2234410055195 | erot = 1.68131888644295 | epot = -21.9914967299634 | etot = -18.0867368380009 +339000 ekin = 2.17397763598084 | erot = 2.04937445475351 | epot = -21.9399664944352 | etot = -17.7166144037009 +340000 ekin = 2.20074652018769 | erot = 2.20161688813931 | epot = -21.9270463566988 | etot = -17.5246829483718 +341000 ekin = 2.27511078184168 | erot = 2.29314361762742 | epot = -21.9408735448824 | etot = -17.3726191454132 +342000 ekin = 2.23496832750102 | erot = 2.56505101253473 | epot = -21.9730675845141 | etot = -17.1730482444784 +343000 ekin = 2.1418080972412 | erot = 2.97675645193228 | epot = -21.9956779914414 | etot = -16.8771134422679 +344000 ekin = 2.21267070166951 | erot = 2.2214319223185 | epot = -22.0021896006044 | etot = -17.5680869766164 +345000 ekin = 2.33078283444885 | erot = 2.24242604297002 | epot = -22.0150204126161 | etot = -17.4418115351972 +346000 ekin = 2.34407159811772 | erot = 1.99201495775964 | epot = -22.0385016930848 | etot = -17.7024151372074 +347000 ekin = 2.44088137371629 | erot = 2.12531879806791 | epot = -22.0618508546084 | etot = -17.4956506828242 +348000 ekin = 2.64914602526502 | erot = 2.46233252053005 | epot = -22.0937551106249 | etot = -16.9822765648298 +349000 ekin = 2.74052569579444 | erot = 2.48588913287134 | epot = -22.1113349203142 | etot = -16.8849200916484 +350000 ekin = 2.63009093889676 | erot = 2.96194682397746 | epot = -22.1188176550616 | etot = -16.5267798921874 +351000 ekin = 2.58934992266522 | erot = 2.8770434785033 | epot = -22.1025806281004 | etot = -16.6361872269319 +352000 ekin = 2.54228487046046 | erot = 2.63361513807466 | epot = -22.0652686765352 | etot = -16.8893686680001 +353000 ekin = 2.53249364323794 | erot = 2.47221948070279 | epot = -22.0318641173351 | etot = -17.0271509933944 +354000 ekin = 2.56206560145027 | erot = 2.34662515218716 | epot = -22.0126143901229 | etot = -17.1039236364855 +355000 ekin = 2.53151865051015 | erot = 2.4113052948177 | epot = -21.9989758809431 | etot = -17.0561519356152 +356000 ekin = 2.38856942051704 | erot = 2.45957154153151 | epot = -21.9929238390891 | etot = -17.1447828770405 +357000 ekin = 2.3850318504501 | erot = 2.38151023524606 | epot = -22.0040942348341 | etot = -17.2375521491379 +358000 ekin = 2.4475851295007 | erot = 2.71803579945329 | epot = -22.0072561961478 | etot = -16.8416352671938 +359000 ekin = 2.38516688439539 | erot = 2.57286490732318 | epot = -21.9670271651238 | etot = -17.0089953734052 +360000 ekin = 2.33663079544671 | erot = 2.56848564652214 | epot = -21.918164841109 | etot = -17.0130483991401 +361000 ekin = 2.42677922379501 | erot = 2.37500774993747 | epot = -21.8672713761358 | etot = -17.0654844024034 +362000 ekin = 2.4605364062408 | erot = 2.49590481611227 | epot = -21.7779995387161 | etot = -16.821558316363 +363000 ekin = 2.55310738370238 | erot = 2.17768318633134 | epot = -21.6776820779023 | etot = -16.9468915078686 +364000 ekin = 2.56780109725782 | erot = 2.16474191665872 | epot = -21.5533633280085 | etot = -16.820820314092 +365000 ekin = 2.59901975131891 | erot = 1.71409893021137 | epot = -21.4252112523553 | etot = -17.1120925708251 +366000 ekin = 2.80245009247375 | erot = 1.44048381506929 | epot = -21.3115965871059 | etot = -17.0686626795629 +367000 ekin = 2.85134090040929 | erot = 1.61253537083185 | epot = -21.2054965437889 | etot = -16.7416202725478 +368000 ekin = 3.00720175661763 | erot = 1.37649145802379 | epot = -21.1143147590192 | etot = -16.7306215443778 +369000 ekin = 3.02782850583648 | erot = 1.29964512201197 | epot = -21.0456750388441 | etot = -16.7182014109956 +370000 ekin = 2.96718136039117 | erot = 1.45830059090199 | epot = -20.9956751371928 | etot = -16.5701931858996 +371000 ekin = 2.97398053523901 | erot = 1.26453322843173 | epot = -20.9819115867117 | etot = -16.7433978230409 +372000 ekin = 2.93284410498009 | erot = 1.41224205422983 | epot = -20.990879656372 | etot = -16.6457934971621 +373000 ekin = 2.88790034010472 | erot = 1.42564554966123 | epot = -21.033892399397 | etot = -16.720346509631 +374000 ekin = 2.82344708085647 | erot = 1.62526123419929 | epot = -21.0946345683056 | etot = -16.6459262532498 +375000 ekin = 2.9048191689212 | erot = 1.74642067705861 | epot = -21.2008783966459 | etot = -16.5496385506661 +376000 ekin = 2.84134799892075 | erot = 1.8767542209254 | epot = -21.3649261105939 | etot = -16.6468238907477 +377000 ekin = 2.86364799078519 | erot = 1.9339338094908 | epot = -21.5406268140668 | etot = -16.7430450137908 +378000 ekin = 2.9048300489525 | erot = 2.17252781549638 | epot = -21.7155346442895 | etot = -16.6381767798406 +379000 ekin = 2.8865075586177 | erot = 1.96118442992092 | epot = -21.8538626049786 | etot = -17.00617061644 +380000 ekin = 2.88651329834493 | erot = 2.08410077478125 | epot = -21.9401095058158 | etot = -16.9694954326896 +381000 ekin = 2.84108364234509 | erot = 2.36602406894656 | epot = -21.9810439461896 | etot = -16.7739362348979 +382000 ekin = 2.65581712933844 | erot = 2.32549072457609 | epot = -21.9604472596471 | etot = -16.9791394057325 +383000 ekin = 2.66697103963134 | erot = 2.19715446258975 | epot = -21.8997743494524 | etot = -17.0356488472313 +384000 ekin = 2.71347175798932 | erot = 2.08604535797532 | epot = -21.8256490214724 | etot = -17.0261319055078 +385000 ekin = 2.5886627289133 | erot = 2.07169637253237 | epot = -21.7588277650259 | etot = -17.0984686635803 +386000 ekin = 2.61416908347419 | erot = 2.12402378221524 | epot = -21.7275890588648 | etot = -16.9893961931754 +387000 ekin = 2.70373372534934 | erot = 2.21149248908639 | epot = -21.7114203261747 | etot = -16.7961941117389 +388000 ekin = 2.74978383236821 | erot = 2.03622128721583 | epot = -21.7171286702607 | etot = -16.9311235506767 +389000 ekin = 2.7587615131327 | erot = 2.35914494269191 | epot = -21.7195350651328 | etot = -16.6016286093082 +390000 ekin = 2.87281151326102 | erot = 2.14919283772492 | epot = -21.7092098874033 | etot = -16.6872055364173 +391000 ekin = 2.88070946214061 | erot = 2.15553640701991 | epot = -21.7308938242004 | etot = -16.6946479550399 +392000 ekin = 2.85350413424044 | erot = 1.95551148082617 | epot = -21.7800211133376 | etot = -16.9710054982709 +393000 ekin = 2.90295298668572 | erot = 2.00031478831759 | epot = -21.8483879920449 | etot = -16.9451202170416 +394000 ekin = 2.87980364418051 | erot = 2.13854428764095 | epot = -21.927891035529 | etot = -16.9095431037075 +395000 ekin = 2.89980834808654 | erot = 2.27975081097515 | epot = -22.0016489908303 | etot = -16.8220898317686 +396000 ekin = 2.93605574834046 | erot = 2.28756221501388 | epot = -22.083719356273 | etot = -16.8601013929187 +397000 ekin = 2.80779171295695 | erot = 2.19257867663266 | epot = -22.1878285992743 | etot = -17.1874582096847 +398000 ekin = 2.65560496560027 | erot = 2.63286768292204 | epot = -22.2927014267366 | etot = -17.0042287782143 +399000 ekin = 2.70831299977891 | erot = 2.28957359120763 | epot = -22.4133968187074 | etot = -17.4155102277209 +400000 ekin = 2.62631472682176 | erot = 2.32258453004918 | epot = -22.5144474162178 | etot = -17.5655481593469 +401000 ekin = 2.61084599477578 | erot = 2.5915842232175 | epot = -22.6219132294945 | etot = -17.4194830115012 +402000 ekin = 2.635885903201 | erot = 2.77714471535857 | epot = -22.7264979351378 | etot = -17.3134673165782 +403000 ekin = 2.57124299169003 | erot = 2.91857224360661 | epot = -22.7998184812975 | etot = -17.3100032460009 +404000 ekin = 2.64669440558066 | erot = 2.93356467106672 | epot = -22.8394282855353 | etot = -17.2591692088879 +405000 ekin = 2.6313696260396 | erot = 3.04830494377478 | epot = -22.8811547071105 | etot = -17.2014801372961 +406000 ekin = 2.57687330940512 | erot = 2.89269043406033 | epot = -22.8904487120533 | etot = -17.4208849685879 +407000 ekin = 2.5618448960505 | erot = 3.08692656736122 | epot = -22.8853592595439 | etot = -17.2365877961322 +408000 ekin = 2.54127249851751 | erot = 3.17601770471241 | epot = -22.9006717760476 | etot = -17.1833815728177 +409000 ekin = 2.53459046783758 | erot = 3.13623300199209 | epot = -22.8968640693003 | etot = -17.2260405994706 +410000 ekin = 2.51587421571662 | erot = 3.14201699757377 | epot = -22.9150990085741 | etot = -17.2572077952837 +411000 ekin = 2.42964978573951 | erot = 3.32305144355791 | epot = -22.9501641087081 | etot = -17.1974628794107 +412000 ekin = 2.36687843567498 | erot = 3.3285504429599 | epot = -22.99567867119 | etot = -17.3002497925551 +413000 ekin = 2.32867643693125 | erot = 3.02147909460678 | epot = -23.0359443059234 | etot = -17.6857887743854 +414000 ekin = 2.2515260449447 | erot = 3.14866247342422 | epot = -23.0379850078343 | etot = -17.6377964894654 +415000 ekin = 2.14860234477144 | erot = 3.14281806599356 | epot = -23.016809711244 | etot = -17.725389300479 +416000 ekin = 2.1332775392394 | erot = 2.78190144921895 | epot = -22.9549412646377 | etot = -18.0397622761793 +417000 ekin = 2.07867029653693 | erot = 2.63891364632679 | epot = -22.8771697337526 | etot = -18.1595857908888 +418000 ekin = 2.01503497087452 | erot = 2.48786384280135 | epot = -22.7881812529124 | etot = -18.2852824392365 +419000 ekin = 1.93436445840309 | erot = 2.56473142390299 | epot = -22.7122209786171 | etot = -18.213125096311 +420000 ekin = 1.86691051962999 | erot = 2.37316247804238 | epot = -22.663644104836 | etot = -18.4235711071637 +421000 ekin = 1.86677256248723 | erot = 2.32313827929405 | epot = -22.6187875829574 | etot = -18.4288767411761 +422000 ekin = 1.82005824158071 | erot = 2.55465763559267 | epot = -22.5903542114936 | etot = -18.2156383343202 +423000 ekin = 1.85196925130395 | erot = 2.5974598823431 | epot = -22.5868190893394 | etot = -18.1373899556924 +424000 ekin = 1.87511106269006 | erot = 2.36649086179881 | epot = -22.5883508404772 | etot = -18.3467489159883 +425000 ekin = 1.85448962199763 | erot = 2.35912334554435 | epot = -22.5825697876888 | etot = -18.3689568201468 +426000 ekin = 1.93877126287049 | erot = 2.34047239554928 | epot = -22.5855644966028 | etot = -18.306320838183 +427000 ekin = 1.98667133586972 | erot = 2.21434059237477 | epot = -22.6165038624105 | etot = -18.415491934166 +428000 ekin = 2.06633462219149 | erot = 2.46308595042594 | epot = -22.6536305130782 | etot = -18.1242099404608 +429000 ekin = 2.06647569478185 | erot = 2.85029146170717 | epot = -22.6734202786045 | etot = -17.7566531221155 +430000 ekin = 2.02119030876775 | erot = 3.03581181604001 | epot = -22.659282107403 | etot = -17.6022799825952 +431000 ekin = 1.92940982496903 | erot = 3.12567479604236 | epot = -22.6051004098157 | etot = -17.5500157888043 +432000 ekin = 1.98926835887559 | erot = 2.96897634192419 | epot = -22.5090519549378 | etot = -17.550807254138 +433000 ekin = 2.041430732461 | erot = 2.85215225860737 | epot = -22.3406443583778 | etot = -17.4470613673094 +434000 ekin = 2.05565692829895 | erot = 2.95627927317659 | epot = -22.1000056035571 | etot = -17.0880694020816 +435000 ekin = 2.08432405496717 | erot = 2.68419048003212 | epot = -21.8308353279851 | etot = -17.0623207929858 +436000 ekin = 2.12772749840159 | erot = 2.84173548840799 | epot = -21.5604223141966 | etot = -16.590959327387 +437000 ekin = 2.04468233985782 | erot = 2.5189263616935 | epot = -21.3171953647823 | etot = -16.753586663231 +438000 ekin = 2.04330796733031 | erot = 2.25039837644757 | epot = -21.1104661155377 | etot = -16.8167597717598 +439000 ekin = 2.1303450962368 | erot = 2.34282002521748 | epot = -20.9455910272725 | etot = -16.4724259058182 +440000 ekin = 2.19070367254229 | erot = 2.15029144838879 | epot = -20.8316849257309 | etot = -16.4906898047998 +441000 ekin = 2.18523324344595 | erot = 2.14329639955517 | epot = -20.7742603417165 | etot = -16.4457306987154 +442000 ekin = 2.35525341099326 | erot = 2.33073585925591 | epot = -20.7921078012968 | etot = -16.1061185310476 +443000 ekin = 2.42381848947146 | erot = 2.29410897800866 | epot = -20.8510039080526 | etot = -16.1330764405725 +444000 ekin = 2.58327001521814 | erot = 2.25550403938057 | epot = -20.9496740359507 | etot = -16.110899981352 +445000 ekin = 2.74914318766584 | erot = 2.36474125562144 | epot = -21.0902773104286 | etot = -15.9763928671413 +446000 ekin = 2.75866465553884 | erot = 2.51903536478378 | epot = -21.2771375903937 | etot = -15.9994375700711 +447000 ekin = 2.81341929589966 | erot = 2.61543912233442 | epot = -21.4943223583146 | etot = -16.0654639400805 +448000 ekin = 2.98791449212417 | erot = 2.686015721345 | epot = -21.6882416455896 | etot = -16.0143114321204 +449000 ekin = 3.02989562281093 | erot = 2.59921391657433 | epot = -21.8625805167009 | etot = -16.2334709773157 +450000 ekin = 3.07584193389835 | erot = 2.74644112742619 | epot = -21.9977284145171 | etot = -16.1754453531925 +451000 ekin = 3.17325103223139 | erot = 2.71318685835069 | epot = -22.0826869675361 | etot = -16.196249076954 +452000 ekin = 3.26804429580737 | erot = 2.87778182303291 | epot = -22.0906838053162 | etot = -15.9448576864759 +453000 ekin = 3.27357354113497 | erot = 2.70771602218269 | epot = -22.0093450685523 | etot = -16.0280555052346 +454000 ekin = 3.19461395199204 | erot = 2.6448969266277 | epot = -21.8896212815607 | etot = -16.050110402941 +455000 ekin = 3.06934448991765 | erot = 2.52112023723169 | epot = -21.7581228733759 | etot = -16.1676581462266 +456000 ekin = 3.00870709873353 | erot = 2.69030125753182 | epot = -21.6192081822491 | etot = -15.9201998259837 +457000 ekin = 2.777216489817 | erot = 2.81809494379019 | epot = -21.5044838205097 | etot = -15.9091723869025 +458000 ekin = 2.72192779143847 | erot = 2.81327589913026 | epot = -21.3991411950549 | etot = -15.8639375044862 +459000 ekin = 2.66716160346718 | erot = 2.91218722489662 | epot = -21.3056824262501 | etot = -15.7263335978863 +460000 ekin = 2.61631308900554 | erot = 2.72088150404113 | epot = -21.2125642789399 | etot = -15.8753696858932 +461000 ekin = 2.52111486337713 | erot = 2.61083643510212 | epot = -21.1320849455669 | etot = -16.0001336470876 +462000 ekin = 2.35496729961921 | erot = 2.5358561099819 | epot = -21.0535223021746 | etot = -16.1626988925735 +463000 ekin = 2.24393433183191 | erot = 2.51761943073286 | epot = -21.0230425923878 | etot = -16.261488829823 +464000 ekin = 2.16264575625711 | erot = 2.67496242735613 | epot = -21.0323536551487 | etot = -16.1947454715355 +465000 ekin = 2.12337820037338 | erot = 2.82456556368798 | epot = -21.0880254572831 | etot = -16.1400816932217 +466000 ekin = 2.04496236125011 | erot = 2.74204868129277 | epot = -21.1490905898122 | etot = -16.3620795472694 +467000 ekin = 2.07076206458635 | erot = 2.74539024720616 | epot = -21.215024164528 | etot = -16.3988718527355 +468000 ekin = 2.08250457485183 | erot = 2.49401005885409 | epot = -21.2895135595468 | etot = -16.7129989258408 +469000 ekin = 2.11940107816922 | erot = 2.73165603901944 | epot = -21.3555553713497 | etot = -16.5044982541611 +470000 ekin = 2.2755450093077 | erot = 2.57556168280448 | epot = -21.4121284090538 | etot = -16.5610217169417 +471000 ekin = 2.2114984621346 | erot = 2.49207243095057 | epot = -21.435732052025 | etot = -16.7321611589398 +472000 ekin = 2.13757463851204 | erot = 2.31011730813802 | epot = -21.4380116997291 | etot = -16.9903197530791 +473000 ekin = 2.06821493877643 | erot = 2.2685003928258 | epot = -21.4114781960858 | etot = -17.0747628644836 +474000 ekin = 1.96490547218431 | erot = 2.35563819582065 | epot = -21.3522336688375 | etot = -17.0316900008326 +475000 ekin = 1.94558586419936 | erot = 2.10680745423891 | epot = -21.2548130597369 | etot = -17.2024197412986 +476000 ekin = 1.94190624501534 | erot = 2.16513825042928 | epot = -21.1595544689155 | etot = -17.0525099734709 +477000 ekin = 1.99924367094436 | erot = 1.80803378013926 | epot = -21.0628461625393 | etot = -17.2555687114557 +478000 ekin = 1.89989927585492 | erot = 1.77183940189901 | epot = -20.9920693922247 | etot = -17.3203307144707 +479000 ekin = 1.84520242098793 | erot = 1.66369715226462 | epot = -20.943197661135 | etot = -17.4342980878825 +480000 ekin = 1.78395227007313 | erot = 1.62380842244011 | epot = -20.9116440658478 | etot = -17.5038833733346 +481000 ekin = 1.80711393748116 | erot = 1.45108120724299 | epot = -20.899809195654 | etot = -17.6416140509299 +482000 ekin = 1.83485472728834 | erot = 1.5899131561371 | epot = -20.9502956349549 | etot = -17.5255277515294 +483000 ekin = 1.74714650944547 | erot = 2.06533056940213 | epot = -21.05982640294 | etot = -17.2473493240924 +484000 ekin = 1.80571868875142 | erot = 2.45785513658362 | epot = -21.2268132327391 | etot = -16.9632394074041 +485000 ekin = 1.97685842465677 | erot = 2.60360246547723 | epot = -21.4062901266649 | etot = -16.8258292365309 +486000 ekin = 2.06309847922673 | erot = 2.90380547812246 | epot = -21.5894655607388 | etot = -16.6225616033897 +487000 ekin = 2.19649216659984 | erot = 2.81883409927295 | epot = -21.7360008549514 | etot = -16.7206745890786 +488000 ekin = 2.27235435120755 | erot = 3.21078167833799 | epot = -21.8710028956708 | etot = -16.3878668661253 +489000 ekin = 2.36365916165255 | erot = 2.98148333833802 | epot = -21.9731809770869 | etot = -16.6280384770963 +490000 ekin = 2.46365572243186 | erot = 3.03413636977556 | epot = -22.0415730890945 | etot = -16.543780996887 +491000 ekin = 2.48043066028394 | erot = 2.95353817719133 | epot = -22.0882801530728 | etot = -16.6543113155975 +492000 ekin = 2.43187986853058 | erot = 2.81942197452495 | epot = -22.1316786946067 | etot = -16.8803768515512 +493000 ekin = 2.43297707751451 | erot = 3.13501618675347 | epot = -22.1516877815826 | etot = -16.5836945173146 +494000 ekin = 2.43547737006958 | erot = 3.22494383304223 | epot = -22.1277792873502 | etot = -16.4673580842384 +495000 ekin = 2.44131017621645 | erot = 3.14764944977832 | epot = -22.0798107226075 | etot = -16.4908510966128 +496000 ekin = 2.44929786442221 | erot = 3.00103698197415 | epot = -22.002928649246 | etot = -16.5525938028496 +497000 ekin = 2.42807342723594 | erot = 2.7881804132664 | epot = -21.8989958230253 | etot = -16.6827419825229 +498000 ekin = 2.43232675717284 | erot = 2.78563195522809 | epot = -21.7990677062023 | etot = -16.5811089938014 +499000 ekin = 2.39683774655034 | erot = 2.52204743265475 | epot = -21.6970829564491 | etot = -16.778197777244 +500000 ekin = 2.39561357168025 | erot = 2.04914490208484 | epot = -21.6057727183568 | etot = -17.1610142445917 +501000 ekin = 2.4901106222084 | erot = 2.09141321522318 | epot = -21.5560066661706 | etot = -16.974482828739 +502000 ekin = 2.50365744754327 | erot = 2.1042025483322 | epot = -21.5549657901232 | etot = -16.9471057942478 +503000 ekin = 2.50788240480081 | erot = 2.30709919674954 | epot = -21.6015443787755 | etot = -16.7865627772251 +504000 ekin = 2.42370070726384 | erot = 1.84999363757408 | epot = -21.6380109735021 | etot = -17.3643166286642 +505000 ekin = 2.3587483485555 | erot = 2.14636862503852 | epot = -21.6689774661088 | etot = -17.1638604925148 +506000 ekin = 2.26228062582653 | erot = 2.45377485636117 | epot = -21.7153954382909 | etot = -16.9993399561032 +507000 ekin = 2.1391923707717 | erot = 2.50319755000138 | epot = -21.7581761618772 | etot = -17.1157862411041 +508000 ekin = 2.1483137387407 | erot = 3.06092132482202 | epot = -21.7763037427611 | etot = -16.5670686791984 +509000 ekin = 2.05180259764866 | erot = 3.39029610338351 | epot = -21.776003585352 | etot = -16.3339048843198 +510000 ekin = 2.04381464635427 | erot = 3.61253858305487 | epot = -21.7386277737458 | etot = -16.0822745443367 +511000 ekin = 2.05816959569107 | erot = 3.10213651349288 | epot = -21.688362376805 | etot = -16.528056267621 +512000 ekin = 1.92422822548454 | erot = 2.79263854517701 | epot = -21.6550102347598 | etot = -16.9381434640982 +513000 ekin = 2.02050703596233 | erot = 2.71259548634818 | epot = -21.6549051178144 | etot = -16.9218025955039 +514000 ekin = 2.07581905977895 | erot = 2.32467594776646 | epot = -21.665556834217 | etot = -17.2650618266716 +515000 ekin = 2.08477825623465 | erot = 2.59404540183163 | epot = -21.7265307260922 | etot = -17.0477070680259 +516000 ekin = 2.15812359163707 | erot = 2.69267871008866 | epot = -21.8093937590764 | etot = -16.9585914573506 +517000 ekin = 2.13934962382492 | erot = 2.84365285719026 | epot = -21.9032983411399 | etot = -16.9202958601247 +518000 ekin = 2.20591925285861 | erot = 3.12936446615936 | epot = -22.0120787399678 | etot = -16.6767950209499 +519000 ekin = 2.26634159461382 | erot = 3.0946506489304 | epot = -22.1371864066205 | etot = -16.7761941630763 +520000 ekin = 2.33395232089105 | erot = 3.16707863806596 | epot = -22.2618368300492 | etot = -16.7608058710922 +521000 ekin = 2.37443913996477 | erot = 2.84321493552052 | epot = -22.3608681173461 | etot = -17.1432140418608 +522000 ekin = 2.38014534564467 | erot = 2.71344764130111 | epot = -22.4471285851319 | etot = -17.3535355981861 +523000 ekin = 2.43082426163835 | erot = 2.87118432179584 | epot = -22.5347499952681 | etot = -17.2327414118339 +524000 ekin = 2.56081842163126 | erot = 3.05550273097465 | epot = -22.6100687346061 | etot = -16.9937475820002 +525000 ekin = 2.55953271858514 | erot = 2.67513220891041 | epot = -22.6739874644368 | etot = -17.4393225369413 +526000 ekin = 2.59958209031031 | erot = 2.95738463024354 | epot = -22.7033728209711 | etot = -17.1464061004173 +527000 ekin = 2.52409384361615 | erot = 2.89851026515122 | epot = -22.7152196639491 | etot = -17.2926155551817 +528000 ekin = 2.57935349807703 | erot = 2.86931301300855 | epot = -22.7061100878871 | etot = -17.2574435768015 +529000 ekin = 2.5449913230182 | erot = 3.03033580941372 | epot = -22.6577883790845 | etot = -17.0824612466525 +530000 ekin = 2.37583920711566 | erot = 3.07767101681233 | epot = -22.5498147001086 | etot = -17.0963044761806 +531000 ekin = 2.28423424660452 | erot = 2.99538223189532 | epot = -22.4172244060317 | etot = -17.1376079275319 +532000 ekin = 2.11092802290005 | erot = 2.62650535715252 | epot = -22.2554156639849 | etot = -17.5179822839324 +533000 ekin = 2.07823067751695 | erot = 2.60462012944299 | epot = -22.0829115643991 | etot = -17.4000607574392 +534000 ekin = 2.08976309920292 | erot = 2.60045035336437 | epot = -21.9117889556573 | etot = -17.22157550309 +535000 ekin = 2.03320809614403 | erot = 2.53673993181143 | epot = -21.7263132935398 | etot = -17.1563652655844 +536000 ekin = 1.97106365765744 | erot = 2.35170112588154 | epot = -21.5718096441991 | etot = -17.2490448606601 +537000 ekin = 1.85757994043449 | erot = 2.1000939316012 | epot = -21.4673782965335 | etot = -17.5097044244978 +538000 ekin = 1.82596102898979 | erot = 2.13846192719758 | epot = -21.3983734318539 | etot = -17.4339504756666 +539000 ekin = 1.73881232516884 | erot = 2.4948493136433 | epot = -21.3425267679341 | etot = -17.1088651291219 +540000 ekin = 1.67447223010914 | erot = 2.77285924634614 | epot = -21.2716590544127 | etot = -16.8243275779574 +541000 ekin = 1.69990418580885 | erot = 2.88110182550538 | epot = -21.1962442587822 | etot = -16.6152382474679 +542000 ekin = 1.71113657497015 | erot = 2.75900359072979 | epot = -21.135597661667 | etot = -16.665457495967 +543000 ekin = 1.78866852977494 | erot = 2.71660471692161 | epot = -21.0866732693148 | etot = -16.5814000226182 +544000 ekin = 1.771817820198 | erot = 2.328771769428 | epot = -21.0413457588288 | etot = -16.9407561692028 +545000 ekin = 1.78667793391233 | erot = 2.11448637898458 | epot = -21.0004042884447 | etot = -17.0992399755478 +546000 ekin = 1.85376909065284 | erot = 1.89612518110719 | epot = -20.9731062289195 | etot = -17.2232119571595 +547000 ekin = 1.886076238392 | erot = 1.67123255058042 | epot = -20.9706093546508 | etot = -17.4133005656784 +548000 ekin = 1.90991638455373 | erot = 1.7881548999802 | epot = -20.9683934987346 | etot = -17.2703222142007 +549000 ekin = 1.93154736700912 | erot = 1.83109029837931 | epot = -20.9876899630373 | etot = -17.2250522976488 +550000 ekin = 1.99815580980597 | erot = 1.56054958425493 | epot = -21.036004232095 | etot = -17.4772988380341 +551000 ekin = 2.06223281194829 | erot = 1.82140531055443 | epot = -21.1099793159587 | etot = -17.226341193456 +552000 ekin = 2.19995559126056 | erot = 1.93328987912288 | epot = -21.1805106953385 | etot = -17.0472652249551 +553000 ekin = 2.16476612655581 | erot = 2.18848299832349 | epot = -21.2339007238634 | etot = -16.8806515989841 +554000 ekin = 2.1925339580923 | erot = 1.9926960214726 | epot = -21.3216202633258 | etot = -17.1363902837609 +555000 ekin = 2.30423346281122 | erot = 1.75126691279995 | epot = -21.4340368938537 | etot = -17.3785365182425 +556000 ekin = 2.4521267330114 | erot = 2.39109930640514 | epot = -21.572517213343 | etot = -16.7292911739264 +557000 ekin = 2.55511582943875 | erot = 2.60632466872853 | epot = -21.7241981903429 | etot = -16.5627576921756 +558000 ekin = 2.67318624692359 | erot = 2.43046608162001 | epot = -21.8811108747484 | etot = -16.7774585462048 +559000 ekin = 2.79102973560867 | erot = 2.67538733153578 | epot = -22.0378553874463 | etot = -16.5714383203018 +560000 ekin = 2.91837921581139 | erot = 2.68572428538372 | epot = -22.1492797858917 | etot = -16.5451762846966 +561000 ekin = 2.8169246804767 | erot = 2.7042344490094 | epot = -22.2164872193212 | etot = -16.6953280898351 +562000 ekin = 2.76503975841354 | erot = 2.53761848613797 | epot = -22.2442970633444 | etot = -16.9416388187929 +563000 ekin = 2.65825040724929 | erot = 2.71023439088386 | epot = -22.2432218230981 | etot = -16.874737024965 +564000 ekin = 2.64808423454385 | erot = 2.70315330750784 | epot = -22.2101649946189 | etot = -16.8589274525672 +565000 ekin = 2.56520347515975 | erot = 2.51222337320417 | epot = -22.1609166692031 | etot = -17.0834898208392 +566000 ekin = 2.49797853328337 | erot = 1.95572936802194 | epot = -22.1122925054573 | etot = -17.658584604152 +567000 ekin = 2.54792607074976 | erot = 1.85729033385369 | epot = -22.0797419433041 | etot = -17.6745255387006 +568000 ekin = 2.60591444007222 | erot = 1.83755900710613 | epot = -22.0644073196278 | etot = -17.6209338724494 +569000 ekin = 2.62362305667833 | erot = 2.09101698674231 | epot = -22.0262950849356 | etot = -17.311655041515 +570000 ekin = 2.59966130338347 | erot = 1.85283577890403 | epot = -21.985297677289 | etot = -17.5328005950015 +571000 ekin = 2.57696065480343 | erot = 2.10053443453256 | epot = -21.9714910967205 | etot = -17.2939960073845 +572000 ekin = 2.61992211526347 | erot = 2.35929604367208 | epot = -21.9659339101479 | etot = -16.9867157512124 +573000 ekin = 2.80765379250771 | erot = 2.64066236878635 | epot = -21.9992362601246 | etot = -16.5509200988305 +574000 ekin = 2.77886407527625 | erot = 2.38672398638091 | epot = -22.0653999532897 | etot = -16.8998118916326 +575000 ekin = 2.68662185812333 | erot = 2.33286464853928 | epot = -22.1404382955657 | etot = -17.120951788903 +576000 ekin = 2.71580008212167 | erot = 2.47248086928729 | epot = -22.2173146829084 | etot = -17.0290337314995 +577000 ekin = 2.73021589278203 | erot = 2.52068341312493 | epot = -22.2907564203179 | etot = -17.039857114411 +578000 ekin = 2.73054357573046 | erot = 2.5578495344155 | epot = -22.3560478485196 | etot = -17.0676547383736 +579000 ekin = 2.66821624836613 | erot = 2.41812757787236 | epot = -22.394402599384 | etot = -17.3080587731455 +580000 ekin = 2.67666651362018 | erot = 2.37337561149719 | epot = -22.3970390424453 | etot = -17.3469969173279 +581000 ekin = 2.50777332809667 | erot = 2.18045458374889 | epot = -22.3739113390241 | etot = -17.6856834271785 +582000 ekin = 2.40279105319001 | erot = 1.89859122534145 | epot = -22.3216073421066 | etot = -18.0202250635751 +583000 ekin = 2.31269263220222 | erot = 1.73074513088258 | epot = -22.257314045486 | etot = -18.2138762824012 +584000 ekin = 2.21239433549828 | erot = 1.75290221167374 | epot = -22.211114941138 | etot = -18.2458183939659 +585000 ekin = 2.15356855038405 | erot = 1.75180079977004 | epot = -22.2293562414396 | etot = -18.3239868912855 +586000 ekin = 2.10262413842075 | erot = 1.85113983993486 | epot = -22.2792098403942 | etot = -18.3254458620385 +587000 ekin = 2.1328837446892 | erot = 2.20890667221829 | epot = -22.3055082909198 | etot = -17.9637178740123 +588000 ekin = 2.14862689118427 | erot = 2.25138259269008 | epot = -22.2976262267024 | etot = -17.897616742828 +589000 ekin = 2.04435421027949 | erot = 2.19255127415941 | epot = -22.2575972691442 | etot = -18.0206917847053 +590000 ekin = 1.97499579796044 | erot = 2.1895582195425 | epot = -22.1946880982505 | etot = -18.0301340807476 +591000 ekin = 1.91372986676128 | erot = 2.00143608804063 | epot = -22.0969708781093 | etot = -18.1818049233073 +592000 ekin = 1.90759584087362 | erot = 1.75955547353167 | epot = -22.0003759984148 | etot = -18.3332246840095 +593000 ekin = 1.85491418079581 | erot = 1.82471441354141 | epot = -21.8971191196309 | etot = -18.2174905252937 +594000 ekin = 1.80279616325959 | erot = 1.89197043010806 | epot = -21.7918103226285 | etot = -18.0970437292608 +595000 ekin = 1.73140057218513 | erot = 1.88940188632514 | epot = -21.6714819005038 | etot = -18.0506794419936 +596000 ekin = 1.6636273955706 | erot = 2.08459374164565 | epot = -21.5484728514096 | etot = -17.8002517141934 +597000 ekin = 1.58837419642041 | erot = 2.25218931046814 | epot = -21.4300614484278 | etot = -17.5894979415393 +598000 ekin = 1.51530311364938 | erot = 2.10564447814212 | epot = -21.3454884805704 | etot = -17.7245408887789 +599000 ekin = 1.51205618459752 | erot = 2.59561573346752 | epot = -21.3001794349524 | etot = -17.1925075168874 +600000 ekin = 1.42420860787909 | erot = 2.66872977571287 | epot = -21.2831261175817 | etot = -17.1901877339898 +601000 ekin = 1.41614052584447 | erot = 2.71409841098224 | epot = -21.2819425817425 | etot = -17.1517036449157 +602000 ekin = 1.39716919100079 | erot = 2.88098133874153 | epot = -21.2738817162048 | etot = -16.9957311864625 +603000 ekin = 1.35362959397666 | erot = 2.47699104027353 | epot = -21.2686606294815 | etot = -17.4380399952313 +604000 ekin = 1.30109941785272 | erot = 2.37915588297089 | epot = -21.2782162294336 | etot = -17.59796092861 +605000 ekin = 1.3347410210722 | erot = 2.45818083278446 | epot = -21.3160026412592 | etot = -17.5230807874025 +606000 ekin = 1.29920725195346 | erot = 2.42086336903906 | epot = -21.37519294939 | etot = -17.6551223283975 +607000 ekin = 1.23411371002999 | erot = 2.51322970316879 | epot = -21.4519931649175 | etot = -17.7046497517188 +608000 ekin = 1.22186321044635 | erot = 2.53110415552155 | epot = -21.5178918639268 | etot = -17.7649244979589 +609000 ekin = 1.29545020421392 | erot = 2.63039876861633 | epot = -21.5664820555049 | etot = -17.6406330826747 +610000 ekin = 1.32833269788873 | erot = 2.69742481429448 | epot = -21.604275256766 | etot = -17.5785177445827 +611000 ekin = 1.37555485576576 | erot = 2.44250786358899 | epot = -21.6325158720195 | etot = -17.8144531526648 +612000 ekin = 1.43492266332439 | erot = 2.48338158304047 | epot = -21.6301768868763 | etot = -17.7118726405114 +613000 ekin = 1.45874940730883 | erot = 2.24888080699426 | epot = -21.6206823260937 | etot = -17.9130521117906 +614000 ekin = 1.55936377690317 | erot = 2.20987492911095 | epot = -21.5983529263254 | etot = -17.8291142203113 +615000 ekin = 1.65618793567238 | erot = 2.06571861106615 | epot = -21.5839674847175 | etot = -17.862060937979 +616000 ekin = 1.69323202132164 | erot = 2.42079239195229 | epot = -21.5767246732261 | etot = -17.4627002599521 +617000 ekin = 1.68010177617037 | erot = 2.37299975949536 | epot = -21.5796207721185 | etot = -17.5265192364528 +618000 ekin = 1.8246344502958 | erot = 2.21376210856673 | epot = -21.5858855133924 | etot = -17.5474889545299 +619000 ekin = 1.82457061205233 | erot = 2.13717697103627 | epot = -21.6086012174157 | etot = -17.6468536343271 +620000 ekin = 1.90243298129573 | erot = 2.026399287695 | epot = -21.6453403015338 | etot = -17.7165080325431 +621000 ekin = 2.00071054813254 | erot = 2.00740169333747 | epot = -21.6932983622006 | etot = -17.6851861207306 +622000 ekin = 2.06294983283443 | erot = 2.33338027747368 | epot = -21.7476105458916 | etot = -17.3512804355835 +623000 ekin = 2.16886474013731 | erot = 2.34052136367693 | epot = -21.8030581053771 | etot = -17.2936720015629 +624000 ekin = 2.27472643943831 | erot = 2.06709867004516 | epot = -21.8339575931657 | etot = -17.4921324836822 +625000 ekin = 2.44743468020715 | erot = 1.92194449605363 | epot = -21.8528539423024 | etot = -17.4834747660416 +626000 ekin = 2.6254852196301 | erot = 1.8914549992757 | epot = -21.8798709040079 | etot = -17.3629306851021 +627000 ekin = 2.68150434400722 | erot = 2.08428883327615 | epot = -21.9107134797374 | etot = -17.144920302454 +628000 ekin = 2.74903675678166 | erot = 1.99441751232837 | epot = -21.9473456387968 | etot = -17.2038913696868 +629000 ekin = 2.86146526790837 | erot = 1.8864966665127 | epot = -21.9845526009202 | etot = -17.2365906664991 +630000 ekin = 2.97219747359881 | erot = 1.94159826713974 | epot = -21.9956245597366 | etot = -17.081828818998 +631000 ekin = 3.02655709138913 | erot = 1.98612431447029 | epot = -21.9867324807645 | etot = -16.9740510749051 +632000 ekin = 2.8924282396145 | erot = 2.07813215947684 | epot = -21.9871217882292 | etot = -17.0165613891379 +633000 ekin = 2.89559354592024 | erot = 2.04782477805557 | epot = -21.9766614082672 | etot = -17.0332430842914 +634000 ekin = 2.83247679377603 | erot = 2.13051755362208 | epot = -21.9597388170748 | etot = -16.9967444696767 +635000 ekin = 2.6371007480047 | erot = 2.23426349035981 | epot = -21.971527434846 | etot = -17.1001631964814 +636000 ekin = 2.58412863450127 | erot = 2.48166310505742 | epot = -21.9758376025014 | etot = -16.9100458629427 +637000 ekin = 2.48413021154078 | erot = 3.05163678747107 | epot = -21.9559270975231 | etot = -16.4201600985112 +638000 ekin = 2.41845843253134 | erot = 3.18487359706622 | epot = -21.921818269157 | etot = -16.3184862395595 +639000 ekin = 2.41474442996945 | erot = 3.07946799577763 | epot = -21.8601538104442 | etot = -16.3659413846971 +640000 ekin = 2.43888704755713 | erot = 3.19916726587331 | epot = -21.7732605714474 | etot = -16.135206258017 +641000 ekin = 2.33318464269015 | erot = 3.52964988306914 | epot = -21.6751385521693 | etot = -15.81230402641 +642000 ekin = 2.2926912747172 | erot = 3.21459747812075 | epot = -21.5762475219887 | etot = -16.0689587691507 +643000 ekin = 2.20009271503132 | erot = 3.27121474420525 | epot = -21.4712567460617 | etot = -15.9999492868251 +644000 ekin = 2.12761393014547 | erot = 3.26891111731317 | epot = -21.348362707749 | etot = -15.9518376602904 +645000 ekin = 2.1428335991833 | erot = 3.15969008283743 | epot = -21.21325186576 | etot = -15.9107281837392 +646000 ekin = 2.06396314958894 | erot = 3.09371999472776 | epot = -21.1127434027894 | etot = -15.9550602584727 +647000 ekin = 2.09494506010988 | erot = 3.01853693183369 | epot = -21.0393545332666 | etot = -15.9258725413231 +648000 ekin = 2.04196638106962 | erot = 2.92354702002768 | epot = -20.9985594175433 | etot = -16.033046016446 +649000 ekin = 2.12312778485914 | erot = 2.76395475216344 | epot = -20.9701414537499 | etot = -16.0830589167274 +650000 ekin = 2.10015809243646 | erot = 2.49008137666262 | epot = -20.9856777615308 | etot = -16.3954382924317 +651000 ekin = 2.17042975668805 | erot = 2.82094735385292 | epot = -21.0172459830267 | etot = -16.0258688724858 +652000 ekin = 2.09384051310296 | erot = 2.85582968797887 | epot = -21.0193054655962 | etot = -16.0696352645143 +653000 ekin = 2.04333185286127 | erot = 2.77890783040049 | epot = -21.0137769463722 | etot = -16.1915372631104 +654000 ekin = 2.08939824491349 | erot = 2.64655974106821 | epot = -20.9895202496129 | etot = -16.2535622636312 +655000 ekin = 2.04966047424328 | erot = 2.69502096883432 | epot = -20.9377501246668 | etot = -16.1930686815892 +656000 ekin = 2.01275055755579 | erot = 2.79546881312587 | epot = -20.8915125736507 | etot = -16.083293202969 +657000 ekin = 2.03431712569043 | erot = 2.53773887631586 | epot = -20.8578047692326 | etot = -16.2857487672263 +658000 ekin = 2.06735385767747 | erot = 2.66675755014667 | epot = -20.8663643114328 | etot = -16.1322529036087 +659000 ekin = 2.06847583306533 | erot = 2.50326478566329 | epot = -20.8825165023757 | etot = -16.3107758836471 +660000 ekin = 2.07870932959752 | erot = 2.81447557231157 | epot = -20.9216042516452 | etot = -16.0284193497362 +661000 ekin = 2.19772022528447 | erot = 2.70676732599835 | epot = -20.955272489222 | etot = -16.0507849379392 +662000 ekin = 2.25232628384317 | erot = 2.75397596508144 | epot = -20.9799482828299 | etot = -15.9736460339053 +663000 ekin = 2.34038951099398 | erot = 2.814307507525 | epot = -21.0068651854295 | etot = -15.8521681669105 +664000 ekin = 2.44930976235149 | erot = 2.91832446463439 | epot = -21.020924392121 | etot = -15.6532901651351 +665000 ekin = 2.62422537382047 | erot = 3.05929629192827 | epot = -21.0148549044024 | etot = -15.3313332386536 +666000 ekin = 2.670006078315 | erot = 3.11170707620248 | epot = -20.9818079036879 | etot = -15.2000947491704 +667000 ekin = 2.64691465550483 | erot = 2.74197391498727 | epot = -20.9087124741422 | etot = -15.5198239036501 +668000 ekin = 2.62658511176402 | erot = 2.5239543546275 | epot = -20.786299632355 | etot = -15.6357601659635 +669000 ekin = 2.54613084896548 | erot = 2.35938084584039 | epot = -20.6443137124917 | etot = -15.7388020176858 +670000 ekin = 2.43931260869762 | erot = 2.38690789091417 | epot = -20.4714500069448 | etot = -15.645229507333 +671000 ekin = 2.36289981273298 | erot = 2.15959347634289 | epot = -20.2658276701857 | etot = -15.7433343811098 +672000 ekin = 2.2910602274596 | erot = 2.06640999933982 | epot = -20.0256672427834 | etot = -15.668197015984 +673000 ekin = 2.10231422621812 | erot = 1.99818617792713 | epot = -19.7891832406039 | etot = -15.6886828364586 +674000 ekin = 1.99734939649369 | erot = 1.85664304782892 | epot = -19.5650277424005 | etot = -15.7110352980778 +675000 ekin = 1.90857669053491 | erot = 1.65889203440098 | epot = -19.3811887348938 | etot = -15.8137200099579 +676000 ekin = 1.77298099338034 | erot = 1.8309437616018 | epot = -19.2510356435177 | etot = -15.6471108885356 +677000 ekin = 1.63736904978552 | erot = 1.99281479568144 | epot = -19.1448234704454 | etot = -15.5146396249784 +678000 ekin = 1.63864208730505 | erot = 2.08161035578974 | epot = -19.105500688407 | etot = -15.3852482453122 +679000 ekin = 1.55282751541948 | erot = 2.3521751505239 | epot = -19.1160594043128 | etot = -15.2110567383695 +680000 ekin = 1.55994958081089 | erot = 2.58133264049645 | epot = -19.1875667436083 | etot = -15.046284522301 +681000 ekin = 1.47247027591437 | erot = 2.65144156511845 | epot = -19.2708019300319 | etot = -15.1468900889991 +682000 ekin = 1.50506312913083 | erot = 2.58308917381129 | epot = -19.3768551123297 | etot = -15.2887028093876 +683000 ekin = 1.58124836058812 | erot = 2.16095218887994 | epot = -19.4911476852349 | etot = -15.7489471357668 +684000 ekin = 1.6001005959995 | erot = 2.67440743177637 | epot = -19.618133888318 | etot = -15.3436258605422 +685000 ekin = 1.74893549928147 | erot = 2.62458073477927 | epot = -19.7359660896817 | etot = -15.362449855621 +686000 ekin = 1.76162153341699 | erot = 2.25978530691164 | epot = -19.8541116154889 | etot = -15.8327047751602 +687000 ekin = 1.82619229946423 | erot = 2.29432044590917 | epot = -19.9622292318958 | etot = -15.8417164865223 +688000 ekin = 1.86359828413827 | erot = 2.16944371769534 | epot = -20.0476865748907 | etot = -16.0146445730571 +689000 ekin = 1.93393905859018 | erot = 2.35498206852836 | epot = -20.1007195797119 | etot = -15.8117984525933 +690000 ekin = 1.97584813479881 | erot = 2.24522756497958 | epot = -20.1288568750709 | etot = -15.9077811752926 +691000 ekin = 1.98048868486336 | erot = 2.14627975778126 | epot = -20.1381110985218 | etot = -16.0113426558772 +692000 ekin = 2.0731346001912 | erot = 1.98008848193517 | epot = -20.1378652364587 | etot = -16.0846421543323 +693000 ekin = 2.19190306917297 | erot = 1.58910242480145 | epot = -20.1350957523462 | etot = -16.3540902583718 +694000 ekin = 2.32090880384981 | erot = 1.6129592713478 | epot = -20.1314162689182 | etot = -16.1975481937205 +695000 ekin = 2.36874640002701 | erot = 1.5905606666644 | epot = -20.1380145179375 | etot = -16.1787074512461 +696000 ekin = 2.44650937280252 | erot = 1.81535925455503 | epot = -20.1652369679559 | etot = -15.9033683405983 +697000 ekin = 2.51545709816397 | erot = 1.68826010240628 | epot = -20.2135933592969 | etot = -16.0098761587266 +698000 ekin = 2.62928708586045 | erot = 1.96628199836588 | epot = -20.2928804390009 | etot = -15.6973113547745 +699000 ekin = 2.71719696170839 | erot = 2.26885524041435 | epot = -20.3980545329771 | etot = -15.4120023308544 +700000 ekin = 2.87208259001985 | erot = 2.42835298004882 | epot = -20.5178291857201 | etot = -15.2173936156514 +701000 ekin = 2.95900259417971 | erot = 2.35931389631808 | epot = -20.6419240268719 | etot = -15.3236075363741 +702000 ekin = 3.02090269085953 | erot = 2.15074914986724 | epot = -20.7704027073332 | etot = -15.5987508666064 +703000 ekin = 2.97785017762568 | erot = 2.21426045315884 | epot = -20.8971176595459 | etot = -15.7050070287614 +704000 ekin = 2.95736377946593 | erot = 2.20998660273298 | epot = -21.0054958631779 | etot = -15.838145480979 +705000 ekin = 2.86750561874265 | erot = 2.27820994963735 | epot = -21.0805981580118 | etot = -15.9348825896318 +706000 ekin = 2.78753231022251 | erot = 2.27865200108248 | epot = -21.1291811901213 | etot = -16.0629968788163 +707000 ekin = 2.82215447573998 | erot = 2.35221981249519 | epot = -21.1609961465472 | etot = -15.986621858312 +708000 ekin = 2.8288482381589 | erot = 2.35861511414917 | epot = -21.1686473578695 | etot = -15.9811840055614 +709000 ekin = 2.83366981826097 | erot = 2.36573692196813 | epot = -21.1360090124629 | etot = -15.9366022722338 +710000 ekin = 2.82063152616624 | erot = 2.46614987505496 | epot = -21.0841357904475 | etot = -15.7973543892263 +711000 ekin = 2.86012277832299 | erot = 2.45669685378256 | epot = -21.0284124029736 | etot = -15.711592770868 +712000 ekin = 2.83900632279951 | erot = 2.58641728570259 | epot = -20.97749537454 | etot = -15.5520717660379 +713000 ekin = 2.81285265683929 | erot = 2.77009227835436 | epot = -20.9479708753276 | etot = -15.365025940134 +714000 ekin = 2.79476769474608 | erot = 2.56608145300981 | epot = -20.9660227808497 | etot = -15.6051736330938 +715000 ekin = 2.88214044419436 | erot = 2.35359704421306 | epot = -21.0023890888555 | etot = -15.7666516004481 +716000 ekin = 2.8062444107519 | erot = 2.44602402366658 | epot = -21.0643399300769 | etot = -15.8120714956584 +717000 ekin = 2.83593496475333 | erot = 1.92271233473007 | epot = -21.141933904549 | etot = -16.3832866050656 +718000 ekin = 3.04347220736712 | erot = 2.09664480466605 | epot = -21.2307953497141 | etot = -16.090678337681 +719000 ekin = 3.12566385858511 | erot = 1.94969815384627 | epot = -21.3369127599911 | etot = -16.2615507475597 +720000 ekin = 3.09860713118126 | erot = 1.90387725838931 | epot = -21.430943204698 | etot = -16.4284588151275 +721000 ekin = 3.12993031147987 | erot = 1.7597447170846 | epot = -21.4934147835513 | etot = -16.6037397549868 +722000 ekin = 3.20199415669046 | erot = 1.70619449649563 | epot = -21.5365621621188 | etot = -16.6283735089327 +723000 ekin = 3.23996165272215 | erot = 1.89914229033929 | epot = -21.5885170205204 | etot = -16.4494130774589 +724000 ekin = 3.2385304661127 | erot = 2.03882621849399 | epot = -21.6296558315724 | etot = -16.3522991469657 +725000 ekin = 3.28185949262493 | erot = 2.37030663171847 | epot = -21.6824484616656 | etot = -16.0302823373222 +726000 ekin = 3.25580607632264 | erot = 2.39086109621883 | epot = -21.7177565383547 | etot = -16.0710893658133 +727000 ekin = 3.19805228999072 | erot = 2.32087178780789 | epot = -21.7371075347428 | etot = -16.2181834569442 +728000 ekin = 3.15990197080524 | erot = 2.25349819703034 | epot = -21.7242195216867 | etot = -16.3108193538511 +729000 ekin = 3.15676540241598 | erot = 2.43628064604805 | epot = -21.6874540329232 | etot = -16.0944079844592 +730000 ekin = 3.09116846008209 | erot = 2.25419507427884 | epot = -21.6463691748075 | etot = -16.3010056404465 +731000 ekin = 3.1348260525846 | erot = 2.37233499175367 | epot = -21.6178854848966 | etot = -16.1107244405583 +732000 ekin = 2.99746260909862 | erot = 2.05794797450074 | epot = -21.6100718510651 | etot = -16.5546612674658 +733000 ekin = 2.96980729498646 | erot = 2.41656769534009 | epot = -21.6212858194831 | etot = -16.2349108291565 +734000 ekin = 2.95805172881307 | erot = 2.41106090290961 | epot = -21.6442325736449 | etot = -16.2751199419222 +735000 ekin = 2.98912645607776 | erot = 2.56433748906623 | epot = -21.6552350758769 | etot = -16.1017711307329 +736000 ekin = 2.98402840956578 | erot = 2.50919943020236 | epot = -21.6382057820196 | etot = -16.1449779422515 +737000 ekin = 2.93444255324219 | erot = 2.46509691619754 | epot = -21.6069075472111 | etot = -16.2073680777713 +738000 ekin = 2.92304716734076 | erot = 2.39086826460992 | epot = -21.5785523296152 | etot = -16.2646368976646 +739000 ekin = 2.87558559566524 | erot = 2.33418319756002 | epot = -21.5767003124474 | etot = -16.3669315192221 +740000 ekin = 2.83334180172276 | erot = 1.96595420169352 | epot = -21.579060146737 | etot = -16.7797641433207 +741000 ekin = 2.90514747722426 | erot = 1.90064280259662 | epot = -21.5882717938202 | etot = -16.7824815139993 +742000 ekin = 2.94949674447586 | erot = 2.10481207661777 | epot = -21.607358114224 | etot = -16.5530492931304 +743000 ekin = 3.04809185048082 | erot = 2.29122955891096 | epot = -21.6217844205865 | etot = -16.2824630111948 +744000 ekin = 2.98636530702456 | erot = 2.18551221916275 | epot = -21.6006673772001 | etot = -16.4287898510128 +745000 ekin = 2.92324621087502 | erot = 2.67370319519931 | epot = -21.5479250866163 | etot = -15.950975680542 +746000 ekin = 2.81108840832447 | erot = 2.60039332109184 | epot = -21.4880495112522 | etot = -16.0765677818358 +747000 ekin = 2.6799138273957 | erot = 2.55252994490126 | epot = -21.4304230755331 | etot = -16.1979793032361 +748000 ekin = 2.53045428101834 | erot = 2.24950736294004 | epot = -21.3737230667369 | etot = -16.5937614227785 +749000 ekin = 2.4521893183736 | erot = 2.14663919598135 | epot = -21.3068166295668 | etot = -16.7079881152118 +750000 ekin = 2.43997409031359 | erot = 2.12137765598021 | epot = -21.26051392318 | etot = -16.6991621768862 +751000 ekin = 2.39722500832643 | erot = 1.84714049259476 | epot = -21.2245204548724 | etot = -16.9801549539512 +752000 ekin = 2.37942582094566 | erot = 1.94578907645433 | epot = -21.2018614145329 | etot = -16.8766465171329 +753000 ekin = 2.28406990648588 | erot = 2.19722525584574 | epot = -21.2075024607032 | etot = -16.7262072983716 +754000 ekin = 2.17408286982644 | erot = 2.09839079215022 | epot = -21.2133775747234 | etot = -16.9409039127468 +755000 ekin = 2.20136426888662 | erot = 2.24067079579293 | epot = -21.2335060459114 | etot = -16.7914709812319 +756000 ekin = 2.12844260913138 | erot = 2.75005545693611 | epot = -21.2581599852214 | etot = -16.3796619191539 +757000 ekin = 2.25743819675586 | erot = 2.52018349756299 | epot = -21.2980084121415 | etot = -16.5203867178226 +758000 ekin = 2.27601870393368 | erot = 2.57559214660628 | epot = -21.3386893542485 | etot = -16.4870785037085 +759000 ekin = 2.36164379748138 | erot = 2.34149147167507 | epot = -21.3861537164028 | etot = -16.6830184472464 +760000 ekin = 2.4675118177957 | erot = 2.29440108117585 | epot = -21.4502954100435 | etot = -16.6883825110719 +761000 ekin = 2.56117979243443 | erot = 2.28528133130907 | epot = -21.5440902713626 | etot = -16.6976291476191 +762000 ekin = 2.73403817269047 | erot = 2.05037676089399 | epot = -21.665528468236 | etot = -16.8811135346516 +763000 ekin = 2.89028863279996 | erot = 1.96997057412352 | epot = -21.7985105959424 | etot = -16.9382513890189 +764000 ekin = 3.07961097460984 | erot = 1.9033768651762 | epot = -21.9231959994996 | etot = -16.9402081597136 +765000 ekin = 3.10823123780416 | erot = 1.87663540264838 | epot = -22.0019892323021 | etot = -17.0171225918495 +766000 ekin = 3.06909048295609 | erot = 2.19611166095393 | epot = -22.0456827970012 | etot = -16.7804806530912 +767000 ekin = 2.95314668625034 | erot = 2.25238187251554 | epot = -22.0265415483726 | etot = -16.8210129896067 +768000 ekin = 2.82146820632443 | erot = 2.14933629194817 | epot = -21.972991691349 | etot = -17.0021871930764 +769000 ekin = 2.77603784529003 | erot = 1.90506312419755 | epot = -21.892293283993 | etot = -17.2111923145055 +770000 ekin = 2.78938661934819 | erot = 1.68105737595234 | epot = -21.7998635345682 | etot = -17.3294195392676 +771000 ekin = 2.69423677840458 | erot = 1.66016415121773 | epot = -21.7233415289997 | etot = -17.3689405993774 +772000 ekin = 2.47513570113057 | erot = 1.55323249560254 | epot = -21.6442608053664 | etot = -17.6158926086333 +773000 ekin = 2.31141180852051 | erot = 1.52117713523274 | epot = -21.5669030975226 | etot = -17.7343141537694 +774000 ekin = 2.17520959919755 | erot = 1.42853024205624 | epot = -21.5199609482922 | etot = -17.9162211070385 +775000 ekin = 2.04944703670502 | erot = 1.48494648755655 | epot = -21.5280933272633 | etot = -17.9936998030017 +776000 ekin = 1.92108310791782 | erot = 1.66205812928437 | epot = -21.5590874070445 | etot = -17.9759461698423 +777000 ekin = 1.71219857932836 | erot = 1.81255070842961 | epot = -21.5756405048094 | etot = -18.0508912170514 +778000 ekin = 1.64975190369177 | erot = 1.77693127539907 | epot = -21.6017623261212 | etot = -18.1750791470304 +779000 ekin = 1.48106773483772 | erot = 1.73996737730562 | epot = -21.6271500213885 | etot = -18.4061149092452 +780000 ekin = 1.42115475189735 | erot = 1.92486733092795 | epot = -21.6544636605774 | etot = -18.3084415777521 +781000 ekin = 1.45929388158725 | erot = 2.37782097649977 | epot = -21.6537823170126 | etot = -17.8166674589255 +782000 ekin = 1.41005089049893 | erot = 2.64330507296433 | epot = -21.6242214819641 | etot = -17.5708655185008 +783000 ekin = 1.48665806788307 | erot = 2.25515514589752 | epot = -21.6087091715109 | etot = -17.8668959577303 +784000 ekin = 1.51747380423224 | erot = 1.88850072498605 | epot = -21.5108011603788 | etot = -18.1048266311605 +785000 ekin = 1.54947682048194 | erot = 1.86706119579432 | epot = -21.3875221209808 | etot = -17.9709841047046 +786000 ekin = 1.54716158992325 | erot = 1.85630977678452 | epot = -21.2539376526395 | etot = -17.8504662859317 +787000 ekin = 1.62670511458602 | erot = 1.68010954051122 | epot = -21.1236984428158 | etot = -17.8168837877186 +788000 ekin = 1.71061295763304 | erot = 1.48079461940059 | epot = -21.0260161605701 | etot = -17.8346085835365 +789000 ekin = 1.75916840317546 | erot = 1.50945935318409 | epot = -21.0009620101452 | etot = -17.7323342537856 +790000 ekin = 1.81745672714458 | erot = 1.42634706359404 | epot = -20.9943086861146 | etot = -17.750504895376 +791000 ekin = 1.94362771134114 | erot = 1.56573593007329 | epot = -21.0261698907264 | etot = -17.516806249312 +792000 ekin = 2.04975276454245 | erot = 1.57988802147755 | epot = -21.07703366781 | etot = -17.44739288179 +793000 ekin = 2.17271315800368 | erot = 1.66062406864755 | epot = -21.1162570840033 | etot = -17.282919857352 +794000 ekin = 2.1333415780368 | erot = 1.76445873405366 | epot = -21.1513206879653 | etot = -17.2535203758748 +795000 ekin = 2.13601408983655 | erot = 1.81116078831877 | epot = -21.1807545548911 | etot = -17.2335796767358 +796000 ekin = 2.17221625803796 | erot = 1.84884046113839 | epot = -21.2058704683359 | etot = -17.1848137491596 +797000 ekin = 2.1463721053049 | erot = 2.21749811105505 | epot = -21.2529195044654 | etot = -16.8890492881055 +798000 ekin = 2.15957642625886 | erot = 2.29275394485755 | epot = -21.2708923889547 | etot = -16.8185620178383 +799000 ekin = 2.08753769092984 | erot = 2.48223892349963 | epot = -21.298877057375 | etot = -16.7291004429455 +800000 ekin = 2.10166063621306 | erot = 2.30451589147627 | epot = -21.3357063804161 | etot = -16.9295298527268 +801000 ekin = 1.98982068448309 | erot = 2.31496031357821 | epot = -21.3630439256785 | etot = -17.0582629276172 +802000 ekin = 1.88852653962954 | erot = 2.53585639899644 | epot = -21.4221529007404 | etot = -16.9977699621144 +803000 ekin = 1.86494899702717 | erot = 2.51258933602113 | epot = -21.5138216867254 | etot = -17.1362833536771 +804000 ekin = 1.83485043700229 | erot = 2.73777283234718 | epot = -21.60675388147 | etot = -17.0341306121205 +805000 ekin = 1.89569263744112 | erot = 2.82042555409346 | epot = -21.7141010846669 | etot = -16.9979828931323 +806000 ekin = 2.03598954392718 | erot = 2.98358468485725 | epot = -21.8550274116334 | etot = -16.8354531828489 +807000 ekin = 2.09814069227244 | erot = 2.8132319353642 | epot = -21.9827325780332 | etot = -17.0713599503965 +808000 ekin = 2.1146277027298 | erot = 2.49693470536621 | epot = -22.0688650799838 | etot = -17.4573026718878 +809000 ekin = 2.13890385092049 | erot = 2.65117639911355 | epot = -22.1082573604101 | etot = -17.318177110376 +810000 ekin = 2.15577455258879 | erot = 2.56739189056133 | epot = -22.0870651879663 | etot = -17.3638987448162 +811000 ekin = 2.17521477004763 | erot = 2.59273676449886 | epot = -22.0068576171901 | etot = -17.2389060826436 +812000 ekin = 2.2138211082672 | erot = 2.2833190373276 | epot = -21.9221481456809 | etot = -17.4250080000861 +813000 ekin = 2.23606377538069 | erot = 2.0667628632266 | epot = -21.8452254459276 | etot = -17.5423988073203 +814000 ekin = 2.31218669650448 | erot = 2.21982956647113 | epot = -21.7734705594004 | etot = -17.2414542964248 +815000 ekin = 2.26166132057992 | erot = 2.05343829873293 | epot = -21.7104605671149 | etot = -17.395360947802 +816000 ekin = 2.29922240842023 | erot = 1.78921729997066 | epot = -21.6731772950091 | etot = -17.5847375866182 +817000 ekin = 2.28546650718359 | erot = 1.75994341757863 | epot = -21.6545632782248 | etot = -17.6091533534626 +818000 ekin = 2.21513678285521 | erot = 1.78656435337588 | epot = -21.6636032884056 | etot = -17.6619021521746 +819000 ekin = 2.2739144098903 | erot = 1.82930333148435 | epot = -21.7137466609641 | etot = -17.6105289195894 +820000 ekin = 2.2428209129448 | erot = 1.73998445300752 | epot = -21.8023021191167 | etot = -17.8194967531644 +821000 ekin = 2.19192382316412 | erot = 2.09893863137338 | epot = -21.9355239556899 | etot = -17.6446615011524 +822000 ekin = 2.23107874912494 | erot = 2.41397800350045 | epot = -22.0937718271939 | etot = -17.4487150745685 +823000 ekin = 2.18728871634498 | erot = 2.89300153500107 | epot = -22.2549565567117 | etot = -17.1746663053656 +824000 ekin = 2.09269007791805 | erot = 3.3277443737517 | epot = -22.4116674984368 | etot = -16.991233046767 +825000 ekin = 2.02686183028574 | erot = 3.16127293746629 | epot = -22.5058824787873 | etot = -17.3177477110353 +826000 ekin = 2.03054435557985 | erot = 3.10016450783322 | epot = -22.5168374475919 | etot = -17.3861285841788 +827000 ekin = 2.01452410392906 | erot = 2.84123064216256 | epot = -22.4710810828109 | etot = -17.6153263367193 +828000 ekin = 1.90238312904183 | erot = 2.71042154497554 | epot = -22.3794911074953 | etot = -17.766686433478 +829000 ekin = 1.90418220366908 | erot = 2.69477669052601 | epot = -22.2643157201658 | etot = -17.6653568259707 +830000 ekin = 1.81997341684275 | erot = 2.54478505747627 | epot = -22.1272898430371 | etot = -17.7625313687181 +831000 ekin = 1.83168283006228 | erot = 2.1167788881342 | epot = -22.0163067804203 | etot = -18.0678450622238 +832000 ekin = 1.95186197623467 | erot = 2.17410981396376 | epot = -21.9377902835795 | etot = -17.8118184933811 +833000 ekin = 2.02730820338377 | erot = 1.91567543746809 | epot = -21.8853858637292 | etot = -17.9424022228773 +834000 ekin = 2.14966587630613 | erot = 1.87948738398654 | epot = -21.8918169629535 | etot = -17.8626637026608 +835000 ekin = 2.11991706020911 | erot = 1.8054541455182 | epot = -21.941723079406 | etot = -18.0163518736787 +836000 ekin = 2.16450787990159 | erot = 1.56947066595225 | epot = -22.0176370617284 | etot = -18.2836585158746 +837000 ekin = 2.22942308740125 | erot = 1.72466381535944 | epot = -22.0834662658134 | etot = -18.1293793630527 +838000 ekin = 2.33805060269789 | erot = 2.18496998632859 | epot = -22.1577664107309 | etot = -17.6347458217044 +839000 ekin = 2.45776270515513 | erot = 2.34137207492852 | epot = -22.2345011792188 | etot = -17.4353663991352 +840000 ekin = 2.44088597010558 | erot = 2.2019351625761 | epot = -22.3102615213255 | etot = -17.6674403886438 +841000 ekin = 2.52217561151199 | erot = 2.11119786335644 | epot = -22.4106870083819 | etot = -17.7773135335135 +842000 ekin = 2.53177717032663 | erot = 2.03329546380518 | epot = -22.5051884058711 | etot = -17.9401157717393 +843000 ekin = 2.46981084627127 | erot = 2.26208096486937 | epot = -22.6073969437417 | etot = -17.8755051326011 +844000 ekin = 2.53343392638509 | erot = 2.2623111116808 | epot = -22.6930988517867 | etot = -17.8973538137208 +845000 ekin = 2.55237006837663 | erot = 2.51402635295059 | epot = -22.7449813491078 | etot = -17.6785849277806 +846000 ekin = 2.43591378572727 | erot = 2.18244993015021 | epot = -22.7598171984306 | etot = -18.1414534825531 +847000 ekin = 2.4748928073951 | erot = 2.44850012169248 | epot = -22.7352494455247 | etot = -17.8118565164371 +848000 ekin = 2.5643357454521 | erot = 2.34872816436968 | epot = -22.6736999531278 | etot = -17.760636043306 +849000 ekin = 2.59586448024849 | erot = 2.26529497804774 | epot = -22.5710185702837 | etot = -17.7098591119875 +850000 ekin = 2.4903961332438 | erot = 2.08374957064487 | epot = -22.4628543871474 | etot = -17.8887086832587 +851000 ekin = 2.488488280051 | erot = 2.15043973705406 | epot = -22.3616397400164 | etot = -17.7227117229113 +852000 ekin = 2.50477194373655 | erot = 2.31551148311398 | epot = -22.2794107361277 | etot = -17.4591273092772 +853000 ekin = 2.48988722576821 | erot = 2.37905944195154 | epot = -22.2174467488412 | etot = -17.3485000811214 +854000 ekin = 2.48068473577124 | erot = 2.18215338513696 | epot = -22.1954265386905 | etot = -17.5325884177823 +855000 ekin = 2.36041825080372 | erot = 2.14907471345932 | epot = -22.229814016814 | etot = -17.7203210525509 +856000 ekin = 2.417358203682 | erot = 2.28663399372911 | epot = -22.3010603003025 | etot = -17.5970681028914 +857000 ekin = 2.30380534498129 | erot = 2.28079843394928 | epot = -22.3899957816153 | etot = -17.8053920026848 +858000 ekin = 2.32374915951241 | erot = 2.52586913415153 | epot = -22.4777730735045 | etot = -17.6281547798405 +859000 ekin = 2.3619482564049 | erot = 2.27489572175724 | epot = -22.5497050266214 | etot = -17.9128610484593 +860000 ekin = 2.2967620573291 | erot = 2.8388989146634 | epot = -22.6025698957187 | etot = -17.4669089237262 +861000 ekin = 2.21161021313974 | erot = 2.99481322410829 | epot = -22.6299245638849 | etot = -17.4235011266369 +862000 ekin = 2.21838183726318 | erot = 3.25000510606081 | epot = -22.6168976032125 | etot = -17.1485106598885 +863000 ekin = 2.13571465170804 | erot = 3.00165601774374 | epot = -22.5766345837815 | etot = -17.4392639143298 +864000 ekin = 2.17821492819622 | erot = 3.24144192927424 | epot = -22.5094500698137 | etot = -17.0897932123433 +865000 ekin = 2.12870821452531 | erot = 3.22322665201182 | epot = -22.4134082795112 | etot = -17.0614734129741 +866000 ekin = 2.03423896588069 | erot = 2.41447107774391 | epot = -22.3090528921738 | etot = -17.8603428485492 +867000 ekin = 1.97183886889236 | erot = 2.4818416043682 | epot = -22.2021182647478 | etot = -17.7484377914873 +868000 ekin = 1.91308044020495 | erot = 2.2465020804263 | epot = -22.1047137256864 | etot = -17.9451312050551 +869000 ekin = 1.86185635878513 | erot = 2.19298136311333 | epot = -22.0509375705501 | etot = -17.9960998486517 +870000 ekin = 1.75992459606909 | erot = 2.27547409061159 | epot = -22.0117595888705 | etot = -17.9763609021898 +871000 ekin = 1.72178818046751 | erot = 1.9657215078554 | epot = -21.980219974492 | etot = -18.2927102861691 +872000 ekin = 1.66903556580815 | erot = 1.9379416782388 | epot = -21.9603990023827 | etot = -18.3534217583358 +873000 ekin = 1.64894346626472 | erot = 1.88450940280994 | epot = -21.9681555430981 | etot = -18.4347026740234 +874000 ekin = 1.57135406761337 | erot = 1.94741453396434 | epot = -21.9765853859777 | etot = -18.4578167843999 +875000 ekin = 1.59516741268935 | erot = 2.23157297797765 | epot = -21.9920927279216 | etot = -18.1653523372546 +876000 ekin = 1.50206798403358 | erot = 2.57780068625252 | epot = -22.0050475608067 | etot = -17.9251788905206 +877000 ekin = 1.52015373136829 | erot = 2.28437163698736 | epot = -22.0218254393268 | etot = -18.2173000709712 +878000 ekin = 1.53387227783086 | erot = 2.27517376879602 | epot = -22.0464155341903 | etot = -18.2373694875634 +879000 ekin = 1.55669077534398 | erot = 2.37565877810974 | epot = -22.0629736571075 | etot = -18.1306241036537 +880000 ekin = 1.60508011630015 | erot = 2.26195551636616 | epot = -22.0724613924566 | etot = -18.2054257597903 +881000 ekin = 1.62558178006308 | erot = 2.31792675005643 | epot = -22.0658818657183 | etot = -18.1223733355988 +882000 ekin = 1.6144910958812 | erot = 2.44866007965463 | epot = -22.0469024278352 | etot = -17.9837512522994 +883000 ekin = 1.63091904234953 | erot = 2.18398402433269 | epot = -22.0252651066238 | etot = -18.2103620399416 +884000 ekin = 1.69681929338547 | erot = 2.21165212418211 | epot = -21.9745385463916 | etot = -18.066067128824 +885000 ekin = 1.75683241806753 | erot = 2.08331167107031 | epot = -21.8927725348196 | etot = -18.0526284456818 +886000 ekin = 1.75713708681619 | erot = 1.80115910431478 | epot = -21.826515750347 | etot = -18.268219559216 +887000 ekin = 1.84458649763971 | erot = 1.6655369970267 | epot = -21.7661815209394 | etot = -18.256058026273 +888000 ekin = 1.88680036415703 | erot = 1.7206520016233 | epot = -21.7110459690312 | etot = -18.1035936032509 +889000 ekin = 1.92232221960098 | erot = 1.56101057590172 | epot = -21.6536565424968 | etot = -18.1703237469941 +890000 ekin = 2.02284103377922 | erot = 1.31029028744492 | epot = -21.5930522300749 | etot = -18.2599209088507 +891000 ekin = 2.0244270161912 | erot = 1.42067034503728 | epot = -21.5472191599552 | etot = -18.1021217987267 +892000 ekin = 2.0362677580668 | erot = 1.6631677107657 | epot = -21.5129190017501 | etot = -17.8134835329176 +893000 ekin = 2.05186124624837 | erot = 1.57527161139243 | epot = -21.4921943128911 | etot = -17.8650614552503 +894000 ekin = 2.09965074001103 | erot = 1.56560345394405 | epot = -21.4743969884808 | etot = -17.8091427945257 +895000 ekin = 2.16252772919196 | erot = 1.54647539834646 | epot = -21.4549689326405 | etot = -17.7459658051021 +896000 ekin = 2.10489706554246 | erot = 1.78263133107092 | epot = -21.4330314423336 | etot = -17.5455030457202 +897000 ekin = 2.15073147494894 | erot = 1.74536300046844 | epot = -21.4239119831837 | etot = -17.5278175077664 +898000 ekin = 2.21697995910659 | erot = 2.06978765869365 | epot = -21.4471718071721 | etot = -17.1604041893719 +899000 ekin = 2.33779396143682 | erot = 2.00733840871154 | epot = -21.4839889813085 | etot = -17.1388566111601 +900000 ekin = 2.41597591914528 | erot = 1.85133754557104 | epot = -21.5274273367598 | etot = -17.2601138720435 +901000 ekin = 2.52644082940032 | erot = 2.19280268194111 | epot = -21.5756266105065 | etot = -16.8563830991651 +902000 ekin = 2.5104307371304 | erot = 1.85686816359485 | epot = -21.6063552107196 | etot = -17.2390563099944 +903000 ekin = 2.62548018500407 | erot = 1.94554509677329 | epot = -21.6466830430359 | etot = -17.0756577612585 +904000 ekin = 2.68604865642036 | erot = 1.82230313014663 | epot = -21.7065646613489 | etot = -17.1982128747819 +905000 ekin = 2.83060251059802 | erot = 2.0169713948485 | epot = -21.7613929111648 | etot = -16.9138190057183 +906000 ekin = 2.94848642766405 | erot = 1.99957930227793 | epot = -21.7999060542919 | etot = -16.8518403243499 +907000 ekin = 2.88672419291402 | erot = 2.19624352905707 | epot = -21.8240702621858 | etot = -16.7411025402147 +908000 ekin = 2.91368680910818 | erot = 2.2752598128973 | epot = -21.8626935205279 | etot = -16.6737468985224 +909000 ekin = 3.03993111338504 | erot = 2.41813386601853 | epot = -21.879736108139 | etot = -16.4216711287354 +910000 ekin = 3.02111394144764 | erot = 2.25653445757713 | epot = -21.8869501318898 | etot = -16.6093017328651 +911000 ekin = 2.99074440603055 | erot = 2.42571768981025 | epot = -21.8911591932141 | etot = -16.4746970973733 +912000 ekin = 2.93883503898899 | erot = 2.54048734112191 | epot = -21.8943632676168 | etot = -16.4150408875059 +913000 ekin = 2.88155815219829 | erot = 2.43333021308706 | epot = -21.8712405715098 | etot = -16.5563522062244 +914000 ekin = 2.78298688988037 | erot = 2.69976035390989 | epot = -21.8286041753375 | etot = -16.3458569315473 +915000 ekin = 2.75144009449231 | erot = 2.66679831130723 | epot = -21.7506323099735 | etot = -16.3323939041739 +916000 ekin = 2.7232885681261 | erot = 2.5321692255797 | epot = -21.6421731788429 | etot = -16.3867153851371 +917000 ekin = 2.69768821710692 | erot = 2.47439052917342 | epot = -21.5733596386738 | etot = -16.4012808923935 +918000 ekin = 2.66995818672244 | erot = 2.09882686301138 | epot = -21.5521619505356 | etot = -16.7833769008018 +919000 ekin = 2.61716147205333 | erot = 2.17918504384239 | epot = -21.5346780530109 | etot = -16.7383315371152 +920000 ekin = 2.4752636050963 | erot = 2.51685127690453 | epot = -21.4991402053981 | etot = -16.5070253233973 +921000 ekin = 2.47056876818124 | erot = 2.49255863309457 | epot = -21.4619591744658 | etot = -16.49883177319 +922000 ekin = 2.58423659960796 | erot = 2.61648914399003 | epot = -21.415611615363 | etot = -16.214885871765 +923000 ekin = 2.49375353891012 | erot = 2.67153957254799 | epot = -21.4001146688761 | etot = -16.2348215574179 +924000 ekin = 2.44602138612021 | erot = 2.68498715701816 | epot = -21.4057397221903 | etot = -16.274731179052 +925000 ekin = 2.4033884662416 | erot = 3.00424602709635 | epot = -21.4434811046198 | etot = -16.0358466112819 +926000 ekin = 2.47488592872591 | erot = 3.17529768125855 | epot = -21.5232565657775 | etot = -15.873072955793 +927000 ekin = 2.40301595960374 | erot = 3.1766285148493 | epot = -21.6300583966364 | etot = -16.0504139221834 +928000 ekin = 2.44990005675536 | erot = 3.45632999664383 | epot = -21.7790682902897 | etot = -15.8728382368905 +929000 ekin = 2.56646836803431 | erot = 3.14534753938374 | epot = -21.9043533033882 | etot = -16.1925373959701 +930000 ekin = 2.53471244466995 | erot = 3.34571877879509 | epot = -21.9769628203927 | etot = -16.0965315969277 +931000 ekin = 2.50104812028332 | erot = 3.03046410574044 | epot = -22.0056915593062 | etot = -16.4741793332825 +932000 ekin = 2.49568433462474 | erot = 2.88794958693699 | epot = -21.9962407011222 | etot = -16.6126067795604 +933000 ekin = 2.38321005752042 | erot = 2.8179651958572 | epot = -21.9635224592414 | etot = -16.7623472058638 +934000 ekin = 2.4631793302924 | erot = 2.48085702084528 | epot = -21.9076116702172 | etot = -16.9635753190795 +935000 ekin = 2.49404269439001 | erot = 2.2680501421832 | epot = -21.8352758876517 | etot = -17.0731830510785 +936000 ekin = 2.54306971323985 | erot = 2.27852041735781 | epot = -21.744631719905 | etot = -16.9230415893073 +937000 ekin = 2.53788333247455 | erot = 2.23194591805544 | epot = -21.6534356613612 | etot = -16.8836064108312 +938000 ekin = 2.56958704064676 | erot = 2.22382492410265 | epot = -21.6129100017677 | etot = -16.8194980370182 +939000 ekin = 2.57422838457825 | erot = 2.07923538706558 | epot = -21.627925471487 | etot = -16.9744616998432 +940000 ekin = 2.60491982052164 | erot = 1.98992236153694 | epot = -21.6750092612145 | etot = -17.0801670791559 +941000 ekin = 2.66373355701882 | erot = 2.32917490630045 | epot = -21.7643701633303 | etot = -16.771461700011 +942000 ekin = 2.69288932722208 | erot = 2.64061927508672 | epot = -21.8851511920178 | etot = -16.551642589709 +943000 ekin = 2.85220624426685 | erot = 2.64758558594824 | epot = -22.0439788566377 | etot = -16.5441870264226 +944000 ekin = 3.06981838443027 | erot = 2.58432650033874 | epot = -22.1868426785127 | etot = -16.5326977937437 +945000 ekin = 3.11977740266157 | erot = 2.76047052292399 | epot = -22.3020466458573 | etot = -16.4217987202717 +946000 ekin = 3.19652619014396 | erot = 2.60532859032593 | epot = -22.384087606966 | etot = -16.5822328264961 +947000 ekin = 3.0878408552909 | erot = 2.30512601523218 | epot = -22.4409982051648 | etot = -17.0480313346417 +948000 ekin = 3.07667922739931 | erot = 2.80704322134861 | epot = -22.4646638948259 | etot = -16.580941446078 +949000 ekin = 3.17062900636055 | erot = 2.74445638705334 | epot = -22.4206065116938 | etot = -16.5055211182799 +950000 ekin = 2.99689212844137 | erot = 2.86552970257333 | epot = -22.3361816450126 | etot = -16.4737598139979 +951000 ekin = 2.97085887473133 | erot = 2.98485442072136 | epot = -22.2080335641936 | etot = -16.252320268741 +952000 ekin = 2.8842631754872 | erot = 2.8809900192572 | epot = -22.0862048890997 | etot = -16.3209516943553 +953000 ekin = 2.7982194729927 | erot = 2.79125510393625 | epot = -21.969725924855 | etot = -16.3802513479261 +954000 ekin = 2.75832450886977 | erot = 2.42390666106181 | epot = -21.8712203511701 | etot = -16.6889891812385 +955000 ekin = 2.87942571582999 | erot = 2.62352115358359 | epot = -21.7827306606124 | etot = -16.2797837911988 +956000 ekin = 2.99654896256558 | erot = 2.37509995935517 | epot = -21.7003789778443 | etot = -16.3287300559236 +957000 ekin = 3.01075252014571 | erot = 2.0959903323952 | epot = -21.6228190260862 | etot = -16.5160761735453 +958000 ekin = 3.08956507051447 | erot = 2.10771389670693 | epot = -21.5884599129524 | etot = -16.391180945731 +959000 ekin = 3.0764993561191 | erot = 2.19950747705666 | epot = -21.6082995757446 | etot = -16.3322927425689 +960000 ekin = 3.10536584557396 | erot = 2.29678872673568 | epot = -21.6407886898385 | etot = -16.2386341175289 +961000 ekin = 3.15824288797319 | erot = 2.14027743718253 | epot = -21.657149423264 | etot = -16.3586290981083 +962000 ekin = 3.14297945524784 | erot = 2.20585989326445 | epot = -21.6669948660148 | etot = -16.3181555175025 +963000 ekin = 3.09592787201277 | erot = 1.84946957131994 | epot = -21.6592309502121 | etot = -16.7138335068794 +964000 ekin = 3.09941791328226 | erot = 2.05420199745743 | epot = -21.6348571714204 | etot = -16.4812372606807 +965000 ekin = 3.05909780025704 | erot = 2.03923495471238 | epot = -21.5780802205104 | etot = -16.479747465541 +966000 ekin = 3.14454176510646 | erot = 2.08245540621271 | epot = -21.4998250637724 | etot = -16.2728278924532 +967000 ekin = 3.03869206876124 | erot = 1.99551102271488 | epot = -21.4455121298548 | etot = -16.4113090383786 +968000 ekin = 2.91377375855432 | erot = 2.20122833628323 | epot = -21.4117922551795 | etot = -16.296790160342 +969000 ekin = 2.99132330213241 | erot = 2.47698235897834 | epot = -21.3565561223408 | etot = -15.8882504612301 +970000 ekin = 2.9592500568048 | erot = 2.48694698427739 | epot = -21.3051309670821 | etot = -15.8589339259999 +971000 ekin = 2.85605976500643 | erot = 2.15308731154091 | epot = -21.2711653081504 | etot = -16.2620182316031 +972000 ekin = 2.87454972615855 | erot = 2.21622270070414 | epot = -21.2533681597897 | etot = -16.162595732927 +973000 ekin = 2.82721122527912 | erot = 2.35000163924687 | epot = -21.2327108232249 | etot = -16.055497958699 +974000 ekin = 2.72683175865898 | erot = 2.83125023318017 | epot = -21.2149243536631 | etot = -15.656842361824 +975000 ekin = 2.70588216363101 | erot = 2.49368474281192 | epot = -21.1936492280788 | etot = -15.9940823216358 +976000 ekin = 2.70041722750338 | erot = 2.45741362546222 | epot = -21.1872755048005 | etot = -16.0294446518349 +977000 ekin = 2.59457836008745 | erot = 2.48585482647431 | epot = -21.1832960991295 | etot = -16.1028629125678 +978000 ekin = 2.59433384768261 | erot = 2.2568529885093 | epot = -21.1912738457585 | etot = -16.3400870095666 +979000 ekin = 2.65907339789715 | erot = 2.14939269259649 | epot = -21.2277961745874 | etot = -16.4193300840938 +980000 ekin = 2.68002582724941 | erot = 2.14623475911327 | epot = -21.2888425661001 | etot = -16.4625819797375 +981000 ekin = 2.64198792972712 | erot = 2.09278957349339 | epot = -21.3758129934796 | etot = -16.6410354902591 +982000 ekin = 2.72135605209082 | erot = 2.104842669207 | epot = -21.4695788294429 | etot = -16.6433801081451 +983000 ekin = 2.63994960139947 | erot = 2.23278066526111 | epot = -21.5361373723971 | etot = -16.6634071057365 +984000 ekin = 2.61481848525047 | erot = 2.09640066338693 | epot = -21.5563728487096 | etot = -16.8451537000722 +985000 ekin = 2.61123661404225 | erot = 2.33711711151793 | epot = -21.5280304280226 | etot = -16.5796767024624 +986000 ekin = 2.53166588530016 | erot = 2.51414944396451 | epot = -21.4598136655134 | etot = -16.4139983362488 +987000 ekin = 2.51681610277364 | erot = 2.15601000139561 | epot = -21.3682813084312 | etot = -16.6954552042619 +988000 ekin = 2.52900907479967 | erot = 1.99810184774674 | epot = -21.2423979763251 | etot = -16.7152870537787 +989000 ekin = 2.46743393431978 | erot = 2.17612647821162 | epot = -21.1081947595189 | etot = -16.4646343469875 +990000 ekin = 2.33679166273261 | erot = 2.21492463068834 | epot = -20.9584920898949 | etot = -16.4067757964739 +991000 ekin = 2.15649617938467 | erot = 2.10512589255922 | epot = -20.8223518284057 | etot = -16.5607297564618 +992000 ekin = 2.1666776200099 | erot = 2.36721990012104 | epot = -20.7043891749962 | etot = -16.1704916548652 +993000 ekin = 2.19208440550422 | erot = 2.60766896726736 | epot = -20.6167811931572 | etot = -15.8170278203856 +994000 ekin = 2.24324320799097 | erot = 2.72045204046688 | epot = -20.5394560681001 | etot = -15.5757608196422 +995000 ekin = 2.30218249346941 | erot = 2.38815652338815 | epot = -20.5055629227559 | etot = -15.8152239058984 +996000 ekin = 2.42068208522293 | erot = 2.25149887670527 | epot = -20.5308517273637 | etot = -15.8586707654355 +997000 ekin = 2.40906609278047 | erot = 2.62359663392259 | epot = -20.6100670630845 | etot = -15.5774043363815 +998000 ekin = 2.47036155438578 | erot = 2.72144206830481 | epot = -20.7420376418528 | etot = -15.5502340191622 +999000 ekin = 2.48386726649711 | erot = 3.06416174290322 | epot = -20.894846886581 | etot = -15.3468178771807 +1000000 ekin = 2.67285546610932 | erot = 3.25707361502085 | epot = -21.0717432309422 | etot = -15.141814149812 + 1000000 0.11879358 -1.3439085 0.026924568 -1.1499305 -8.5339515e-05 64000 +Loop time of 20.1611 on 4 procs for 1000000 steps with 16 atoms + +Performance: 42854.842 tau/day, 49600.511 timesteps/s +99.7% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 4.2835 | 7.6895 | 12.253 | 104.5 | 38.14 +Bond | 0.30149 | 0.3467 | 0.39285 | 7.1 | 1.72 +Neigh | 0.013536 | 0.013651 | 0.013755 | 0.1 | 0.07 +Comm | 4.1686 | 8.9506 | 12.543 | 102.1 | 44.40 +Output | 0.091778 | 0.096879 | 0.10816 | 2.1 | 0.48 +Modify | 1.2704 | 1.4599 | 1.6558 | 14.7 | 7.24 +Other | | 1.604 | | | 7.96 + +Nlocal: 4.00000 ave 5 max 3 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Nghost: 12.0000 ave 13 max 11 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Neighs: 26.2500 ave 54 max 9 min +Histogram: 1 1 0 0 1 0 0 0 0 1 + +Total # of neighbors = 105 +Ave neighs/atom = 6.5625000 +Ave special neighs/atom = 3.7500000 +Neighbor list builds = 1000 +Dangerous builds = 0 + +write_data last_config.${number}.* nocoeff +write_data last_config.2.* nocoeff +System init for write_data ... +#write_restart last_config.${number}.* +Total wall time: 0:00:20 diff --git a/examples/PACKAGES/cgdna/examples/oxDNA2/dsring/data.dsring b/examples/PACKAGES/cgdna/examples/oxDNA2/dsring/data.dsring new file mode 100644 index 0000000000..bc30aad2e4 --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/oxDNA2/dsring/data.dsring @@ -0,0 +1,622 @@ +LAMMPS data file via write_data, version 2 Jul 2021 + +148 atoms +4 atom types +148 bonds +1 bond types +148 ellipsoids + +0 100 xlo xhi +0 100 ylo yhi +0 100 zlo zhi + +Masses + +1 3.1575 +2 3.1575 +3 3.1575 +4 3.1575 + +Atoms # hybrid + +1 1 24.4563103076585 24.545468489552267 25.008405986404544 1 1 3.7269849963023267 0 0 0 +2 4 24.529799925849524 24.236299729034574 25.438869726984304 1 1 3.7269849963023267 0 0 0 +3 3 24.837268545282573 23.98498105692614 25.841653825869834 1 1 3.7269849963023267 0 0 0 +4 2 25.160243408748546 23.990448143707216 26.252262907702004 1 1 3.7269849963023267 0 0 0 +5 1 25.511800888983288 24.20297091581725 26.46953407064928 1 1 3.7269849963023267 0 0 0 +6 2 25.746069731378416 24.53734405670471 26.70776555674676 1 1 3.7269849963023267 0 0 0 +7 3 25.808044471759384 24.911661509909727 27.06389642784591 1 1 3.7269849963023267 0 0 0 +8 2 25.702150220414598 25.16021735315657 27.552609445175545 1 1 3.7269849963023267 0 0 0 +9 4 25.86583558481563 25.223272838133713 28.134182300485513 1 1 3.7269849963023267 0 0 0 +10 2 25.80332921740182 25.045832983472046 28.610009845867623 1 1 3.7269849963023267 0 0 0 +11 3 25.910927625439783 24.67877553909445 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a/examples/PACKAGES/cgdna/examples/oxDNA2/dsring/in.dsring b/examples/PACKAGES/cgdna/examples/oxDNA2/dsring/in.dsring new file mode 100644 index 0000000000..8f476b9d1f --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/oxDNA2/dsring/in.dsring @@ -0,0 +1,72 @@ +variable number equal 5 +variable ofreq equal 1000 +variable efreq equal 1000 +variable T equal 0.1 +variable rhos equal 0.2 + +units lj + +dimension 3 + +newton on + +boundary p p p + +atom_style hybrid bond ellipsoid oxdna +atom_modify sort 0 1.0 + +# Pair interactions require lists of neighbours to be calculated +neighbor 2.0 bin +neigh_modify every 1 delay 0 check yes + +read_data data.dsring + +set atom * mass 3.1575 + +group all type 1 4 + +# oxDNA2 bond interactions - FENE backbone +bond_style oxdna2/fene +bond_coeff * 2.0 0.25 0.7564 +special_bonds lj 0 1 1 + +# oxDNA2 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 0.75 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} ${rhos} 0.815 + +# NVE ensemble +fix 1 all nve/asphere +#fix 2 all langevin ${T} ${T} 2.5 457145 angmom 10 + +timestep 1e-5 + +#comm_style tiled +fix 3 all balance 1000 1.03 shift xyz 10 1.03 +comm_modify cutoff 3.8 + +compute quat all property/atom quatw quati quatj quatk + +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}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump_modify out sort id +dump_modify out format line "%d %d %d %22.15le %22.15le %22.15le %d %d %d %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le" + +run 100000 + +write_data last_config.${number}.* nocoeff +#write_restart last_config.${number}.* diff --git a/examples/PACKAGES/cgdna/examples/oxDNA2/dsring/log.2Jul21.dsring.g++.1 b/examples/PACKAGES/cgdna/examples/oxDNA2/dsring/log.2Jul21.dsring.g++.1 new file mode 100644 index 0000000000..0c5a623cc8 --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/oxDNA2/dsring/log.2Jul21.dsring.g++.1 @@ -0,0 +1,281 @@ +LAMMPS (2 Jul 2021) +variable number equal 5 +variable ofreq equal 1000 +variable efreq equal 1000 +variable T equal 0.1 +variable rhos equal 0.2 + +units lj + +dimension 3 + +newton on + +boundary p p p + +atom_style hybrid bond ellipsoid oxdna +WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (../atom_vec_hybrid.cpp:157) +atom_modify sort 0 1.0 + +# Pair interactions require lists of neighbours to be calculated +neighbor 2.0 bin +neigh_modify every 1 delay 0 check yes + +read_data data.dsring +Reading data file ... + orthogonal box = (0.0000000 0.0000000 0.0000000) to (100.00000 100.00000 100.00000) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 148 atoms + reading velocities ... + 148 velocities + scanning bonds ... + 1 = max bonds/atom + 148 ellipsoids + reading bonds ... + 148 bonds +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 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 = 0.000 seconds + read_data CPU = 0.004 seconds + +set atom * mass 3.1575 +Setting atom values ... + 148 settings made for mass + +group all type 1 4 +148 atoms in group all + +# oxDNA2 bond interactions - FENE backbone +bond_style oxdna2/fene +bond_coeff * 2.0 0.25 0.7564 +special_bonds lj 0 1 1 +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 1 1 + special bond factors coul: 0 0 0 + 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 = 0.000 seconds + +# oxDNA2 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 0.75 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 0.75 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} ${rhos} 0.815 +pair_coeff * * oxdna2/dh 0.1 ${rhos} 0.815 +pair_coeff * * oxdna2/dh 0.1 0.2 0.815 + +# NVE ensemble +fix 1 all nve/asphere +#fix 2 all langevin ${T} ${T} 2.5 457145 angmom 10 + +timestep 1e-5 + +#comm_style tiled +fix 3 all balance 1000 1.03 shift xyz 10 1.03 +comm_modify cutoff 3.8 + +compute quat all property/atom quatw quati quatj quatk + +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}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump out all custom 1000 out.${number}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump out all custom 1000 out.5.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump_modify out sort id +dump_modify out format line "%d %d %d %22.15le %22.15le %22.15le %d %d %d %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le" + +run 100000 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 5.6389877 + ghost atom cutoff = 5.6389877 + binsize = 2.8194939, bins = 36 36 36 + 5 neighbor lists, perpetual/occasional/extra = 5 0 0 + (1) pair oxdna2/excv, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard + (2) pair oxdna2/hbond, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (3) pair oxdna2/xstk, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (4) pair oxdna2/coaxstk, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (5) pair oxdna2/dh, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +WARNING: Communication cutoff adjusted to 5.638987723814632 (../comm.cpp:739) +0 ekin = 20.4724634226502 | erot = 21.0406985312466 | epot = -222.283862600785 | etot = -180.770700646889 +Per MPI rank memory allocation (min/avg/max) = 9.601 | 9.601 | 9.601 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 0 0.092845639 -1.5501211 0.04820308 -1.3635905 -9.0052368e-06 1000000 +1000 ekin = 20.531989141805 | erot = 21.2158633183735 | epot = -222.518553109361 | etot = -180.770700649183 +2000 ekin = 20.585620972069 | erot = 21.391859435226 | epot = -222.748181058335 | etot = -180.77070065104 +3000 ekin = 20.6239332104642 | erot = 21.5529389082728 | epot = -222.947572771312 | etot = -180.770700652575 +4000 ekin = 20.6395549184482 | erot = 21.6854113323895 | epot = -223.095666904229 | etot = -180.770700653391 +5000 ekin = 20.6295551742564 | erot = 21.7809539301805 | epot = -223.181209757876 | etot = -180.770700653439 +6000 ekin = 20.5959625511847 | erot = 21.8369756530727 | epot = -223.203638857302 | etot = -180.770700653045 +7000 ekin = 20.5431034482068 | erot = 21.8556844173875 | epot = -223.169488517716 | etot = -180.770700652122 +8000 ekin = 20.4774701419092 | erot = 21.8437134145374 | epot = -223.091884207389 | etot = -180.770700650943 +9000 ekin = 20.4074566554238 | erot = 21.8097283692398 | epot = -222.987885674261 | etot = -180.770700649597 +10000 ekin = 20.3427303660296 | erot = 21.7629575866663 | epot = -222.876388600948 | etot = -180.770700648253 +11000 ekin = 20.2927407149577 | erot = 21.7112100845349 | epot = -222.774651446682 | etot = -180.770700647189 +12000 ekin = 20.2665977502213 | erot = 21.6594999867139 | epot = -222.696798383221 | etot = -180.770700646286 +13000 ekin = 20.2733920359447 | erot = 21.6092715397932 | epot = -222.653364221616 | etot = -180.770700645878 +14000 ekin = 20.319652478907 | erot = 21.558663097499 | epot = -222.649016222075 | etot = -180.770700645669 +15000 ekin = 20.4104009374291 | erot = 21.5031572556304 | epot = -222.684258838857 | etot = -180.770700645798 +16000 ekin = 20.5472869005793 | erot = 21.4346177247038 | epot = -222.752605272036 | etot = -180.770700646753 +17000 ekin = 20.7266657908775 | erot = 21.3426631585214 | epot = -222.840029597232 | etot = -180.770700647833 +18000 ekin = 20.9417612759981 | erot = 21.2178611180923 | epot = -222.930323042997 | etot = -180.770700648907 +19000 ekin = 21.1819308659399 | erot = 21.0532289630289 | epot = -223.00586047892 | etot = -180.770700649951 +20000 ekin = 21.4358169889477 | erot = 20.8473069564703 | epot = -223.053824595387 | etot = -180.770700649969 +21000 ekin = 21.6968513751 | erot = 20.6066744652581 | epot = -223.074226489837 | etot = -180.770700649478 +22000 ekin = 21.9614458442786 | erot = 20.3429420444505 | epot = -223.07508853737 | etot = -180.770700648641 +23000 ekin = 22.2276099755705 | erot = 20.0703385165238 | epot = -223.068649139875 | etot = -180.77070064778 +24000 ekin = 22.4935893196675 | erot = 19.802067172166 | epot = -223.066357139276 | etot = -180.770700647443 +25000 ekin = 22.7566064548228 | erot = 19.5464828008836 | epot = -223.073789902975 | etot = -180.770700647269 +26000 ekin = 23.0126717548399 | erot = 19.3065017718462 | epot = -223.089874174571 | etot = -180.770700647885 +27000 ekin = 23.2550417060594 | erot = 19.0797753474567 | epot = -223.105517701932 | etot = -180.770700648416 +28000 ekin = 23.4774329734805 | erot = 18.8646197299574 | epot = -223.112753352067 | etot = -180.770700648629 +29000 ekin = 23.6747927720663 | erot = 18.6628653411825 | epot = -223.108358761693 | etot = -180.770700648445 +30000 ekin = 23.8432321400247 | erot = 18.4812216983637 | epot = -223.095154486375 | etot = -180.770700647986 +31000 ekin = 23.9793041752229 | erot = 18.330784533402 | epot = -223.08078935577 | etot = -180.770700647145 +32000 ekin = 24.0810246040235 | erot = 18.2261577056003 | epot = -223.077882955919 | etot = -180.770700646295 +33000 ekin = 24.1468986449398 | erot = 18.1820705445406 | epot = -223.09966983514 | etot = -180.770700645659 +34000 ekin = 24.1756615132863 | erot = 18.2103812210172 | epot = -223.156743379607 | etot = -180.770700645303 +35000 ekin = 24.1663193894652 | erot = 18.3185351073568 | epot = -223.255555142089 | etot = -180.770700645267 +36000 ekin = 24.1167205812964 | erot = 18.5091649894187 | epot = -223.396586216223 | etot = -180.770700645508 +37000 ekin = 24.0274860006135 | erot = 18.7785134320989 | epot = -223.576700078937 | etot = -180.770700646225 +38000 ekin = 23.8991479078985 | erot = 19.1166063146995 | epot = -223.78645486989 | etot = -180.770700647292 +39000 ekin = 23.7326911853236 | erot = 19.5069160952493 | epot = -224.010307929336 | etot = -180.770700648763 +40000 ekin = 23.5294223072121 | erot = 19.9254673141826 | epot = -224.225590272292 | etot = -180.770700650897 +41000 ekin = 23.2899396141392 | erot = 20.340809778056 | epot = -224.401450045567 | etot = -180.770700653371 +42000 ekin = 23.0154529235024 | erot = 20.7165619564844 | epot = -224.502715535761 | etot = -180.770700655774 +43000 ekin = 22.7111536814278 | erot = 21.0163895622227 | epot = -224.498243901357 | etot = -180.770700657707 +44000 ekin = 22.3710575806356 | erot = 21.2060371289779 | epot = -224.347795365752 | etot = -180.770700656139 +45000 ekin = 22.0515843162889 | erot = 21.2588026881767 | epot = -224.08108764689 | etot = -180.770700642424 +46000 ekin = 21.7855632553132 | erot = 21.2036013766601 | epot = -223.75986526006 | etot = -180.770700628087 +47000 ekin = 21.5167766971454 | erot = 21.0656367023669 | epot = -223.353114011014 | etot = -180.770700611502 +48000 ekin = 21.4540196107332 | erot = 20.8430832424325 | epot = -223.067803499524 | etot = -180.770700646358 +49000 ekin = 21.3647564765273 | erot = 20.5521507191689 | epot = -222.68760781692 | etot = -180.770700621224 +50000 ekin = 21.3125768184616 | erot = 20.2526464671335 | epot = -222.335923904309 | etot = -180.770700618713 +51000 ekin = 21.2949924810833 | erot = 19.9798421626046 | epot = -222.045535260403 | etot = -180.770700616715 +52000 ekin = 21.313714424968 | erot = 19.762769134369 | epot = -221.847184173962 | etot = -180.770700614625 +53000 ekin = 21.3664076685101 | erot = 19.6202359856903 | epot = -221.757344279694 | etot = -180.770700625493 +54000 ekin = 21.4214245524056 | erot = 19.5588232319504 | epot = -221.750948393747 | etot = -180.770700609391 +55000 ekin = 21.5995673396088 | erot = 19.5805214885682 | epot = -221.950789453583 | etot = -180.770700625406 +56000 ekin = 21.7643125668302 | erot = 19.6816042107783 | epot = -222.216617401428 | etot = -180.77070062382 +57000 ekin = 21.922130908444 | erot = 19.8499880475958 | epot = -222.542819582063 | etot = -180.770700626024 +58000 ekin = 22.0666093644387 | erot = 20.0713856445721 | epot = -222.908695636277 | etot = -180.770700627266 +59000 ekin = 22.1910921687945 | erot = 20.3284024096015 | epot = -223.290195207095 | etot = -180.770700628699 +60000 ekin = 22.2920682490233 | erot = 20.6003319531545 | epot = -223.663100832376 | etot = -180.770700630198 +61000 ekin = 22.3680528265786 | erot = 20.8645614198866 | epot = -224.003314878046 | etot = -180.77070063158 +62000 ekin = 22.4198570332631 | erot = 21.0983714926633 | epot = -224.288929158679 | etot = -180.770700632752 +63000 ekin = 22.450080073992 | erot = 21.28155214409 | epot = -224.502332851296 | etot = -180.770700633215 +64000 ekin = 22.4634052763983 | erot = 21.3990470998282 | epot = -224.633153009903 | etot = -180.770700633676 +65000 ekin = 22.4639885390964 | erot = 21.4413332838528 | epot = -224.676022456447 | etot = -180.770700633498 +66000 ekin = 22.4559522488544 | erot = 21.4074154510867 | epot = -224.634068332758 | etot = -180.770700632817 +67000 ekin = 22.4417384097826 | erot = 21.3051580893564 | epot = -224.517597130738 | etot = -180.770700631599 +68000 ekin = 22.421878544646 | erot = 21.1490017805243 | epot = -224.34158095606 | etot = -180.77070063089 +69000 ekin = 22.3954651199576 | erot = 20.9555571676358 | epot = -224.121722917263 | etot = -180.770700629669 +70000 ekin = 22.3613349801193 | erot = 20.7433545871758 | epot = -223.875390195706 | etot = -180.770700628411 +71000 ekin = 22.3171019087139 | erot = 20.5301141425049 | epot = -223.617916679045 | etot = -180.770700627826 +72000 ekin = 22.2595195485147 | erot = 20.3296309382964 | epot = -223.359851114099 | etot = -180.770700627288 +73000 ekin = 22.1869461213877 | erot = 20.1521902584588 | epot = -223.109837006429 | etot = -180.770700626583 +74000 ekin = 22.0990935565683 | erot = 20.0059494138149 | epot = -222.875743596756 | etot = -180.770700626373 +75000 ekin = 21.9959491639282 | erot = 19.8965902063256 | epot = -222.663239996049 | etot = -180.770700625795 +76000 ekin = 21.8806005890445 | erot = 19.828424336326 | epot = -222.479725550679 | etot = -180.770700625308 +77000 ekin = 21.7590261899809 | erot = 19.8043252195864 | epot = -222.334052034216 | etot = -180.770700624649 +78000 ekin = 21.6392419839503 | erot = 19.8262630279236 | epot = -222.236205635986 | etot = -180.770700624113 +79000 ekin = 21.5302317519716 | erot = 19.8938812521576 | epot = -222.194813627769 | etot = -180.77070062364 +80000 ekin = 21.4402276725657 | erot = 20.0060100278943 | epot = -222.216938324074 | etot = -180.770700623614 +81000 ekin = 21.3741486759855 | erot = 20.158514479161 | epot = -222.303363779439 | etot = -180.770700624292 +82000 ekin = 21.3325013763505 | erot = 20.3431413542724 | epot = -222.44634335588 | etot = -180.770700625257 +83000 ekin = 21.3128808684037 | erot = 20.548330990772 | epot = -222.631912485779 | etot = -180.770700626604 +84000 ekin = 21.310766170793 | erot = 20.7607919785174 | epot = -222.842258777119 | etot = -180.770700627809 +85000 ekin = 21.3216301567277 | erot = 20.9678418539246 | epot = -223.060172639485 | etot = -180.770700628833 +86000 ekin = 21.3400295156723 | erot = 21.1566564817957 | epot = -223.267386627523 | etot = -180.770700630055 +87000 ekin = 21.3617783036992 | erot = 21.3170902458394 | epot = -223.449569179882 | etot = -180.770700630344 +88000 ekin = 21.3873913218409 | erot = 21.445443991042 | epot = -223.603535942848 | etot = -180.770700629965 +89000 ekin = 21.421574069399 | erot = 21.5439953706456 | epot = -223.736270068948 | etot = -180.770700628904 +90000 ekin = 21.4723781618091 | erot = 21.6216769093347 | epot = -223.86475569847 | etot = -180.770700627326 +91000 ekin = 21.549406625472 | erot = 21.6927202486463 | epot = -224.012827499723 | etot = -180.770700625604 +92000 ekin = 21.6619209347597 | erot = 21.7730744493012 | epot = -224.205696008348 | etot = -180.770700624287 +93000 ekin = 21.8158778641472 | erot = 21.8756732628048 | epot = -224.462251750825 | etot = -180.770700623873 +94000 ekin = 22.0110275730997 | erot = 22.0060799403022 | epot = -224.787808138196 | etot = -180.770700624794 +95000 ekin = 22.2387555838384 | erot = 22.1596167137192 | epot = -225.16907292429 | etot = -180.770700626733 +96000 ekin = 22.4832444899361 | erot = 22.3220202374401 | epot = -225.575965356875 | etot = -180.770700629499 +97000 ekin = 22.7237276202693 | erot = 22.4720556690122 | epot = -225.966483921719 | etot = -180.770700632437 +98000 ekin = 22.9377647716041 | erot = 22.5858660312277 | epot = -226.294331437118 | etot = -180.770700634287 +99000 ekin = 23.1071231637237 | erot = 22.6457411046184 | epot = -226.523564904806 | etot = -180.770700636464 +100000 ekin = 23.2156001924311 | erot = 22.6390310936006 | epot = -226.625331923822 | etot = -180.770700637791 + 100000 0.10528617 -1.5761124 0.044860201 -1.3743901 -1.9205819e-05 1000000 +Loop time of 83.9672 on 1 procs for 100000 steps with 148 atoms + +Performance: 1028.974 tau/day, 1190.942 timesteps/s +99.9% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 80.885 | 80.885 | 80.885 | 0.0 | 96.33 +Bond | 0.94789 | 0.94789 | 0.94789 | 0.0 | 1.13 +Neigh | 0.011589 | 0.011589 | 0.011589 | 0.0 | 0.01 +Comm | 0.045979 | 0.045979 | 0.045979 | 0.0 | 0.05 +Output | 0.11973 | 0.11973 | 0.11973 | 0.0 | 0.14 +Modify | 1.8641 | 1.8641 | 1.8641 | 0.0 | 2.22 +Other | | 0.09239 | | | 0.11 + +Nlocal: 148.000 ave 148 max 148 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0.00000 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 4199.00 ave 4199 max 4199 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 4199 +Ave neighs/atom = 28.371622 +Ave special neighs/atom = 6.0000000 +Neighbor list builds = 100 +Dangerous builds = 0 + +write_data last_config.${number}.* nocoeff +write_data last_config.5.* nocoeff +System init for write_data ... +#write_restart last_config.${number}.* +Total wall time: 0:01:23 diff --git a/examples/PACKAGES/cgdna/examples/oxDNA2/dsring/log.2Jul21.dsring.g++.4 b/examples/PACKAGES/cgdna/examples/oxDNA2/dsring/log.2Jul21.dsring.g++.4 new file mode 100644 index 0000000000..d2a1b84c3d --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/oxDNA2/dsring/log.2Jul21.dsring.g++.4 @@ -0,0 +1,281 @@ +LAMMPS (2 Jul 2021) +variable number equal 5 +variable ofreq equal 1000 +variable efreq equal 1000 +variable T equal 0.1 +variable rhos equal 0.2 + +units lj + +dimension 3 + +newton on + +boundary p p p + +atom_style hybrid bond ellipsoid oxdna +WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (../atom_vec_hybrid.cpp:157) +atom_modify sort 0 1.0 + +# Pair interactions require lists of neighbours to be calculated +neighbor 2.0 bin +neigh_modify every 1 delay 0 check yes + +read_data data.dsring +Reading data file ... + orthogonal box = (0.0000000 0.0000000 0.0000000) to (100.00000 100.00000 100.00000) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 148 atoms + reading velocities ... + 148 velocities + scanning bonds ... + 1 = max bonds/atom + 148 ellipsoids + reading bonds ... + 148 bonds +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 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 = 0.001 seconds + read_data CPU = 0.008 seconds + +set atom * mass 3.1575 +Setting atom values ... + 148 settings made for mass + +group all type 1 4 +148 atoms in group all + +# oxDNA2 bond interactions - FENE backbone +bond_style oxdna2/fene +bond_coeff * 2.0 0.25 0.7564 +special_bonds lj 0 1 1 +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 1 1 + special bond factors coul: 0 0 0 + 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 = 0.000 seconds + +# oxDNA2 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 0.75 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 0.75 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} ${rhos} 0.815 +pair_coeff * * oxdna2/dh 0.1 ${rhos} 0.815 +pair_coeff * * oxdna2/dh 0.1 0.2 0.815 + +# NVE ensemble +fix 1 all nve/asphere +#fix 2 all langevin ${T} ${T} 2.5 457145 angmom 10 + +timestep 1e-5 + +#comm_style tiled +fix 3 all balance 1000 1.03 shift xyz 10 1.03 +comm_modify cutoff 3.8 + +compute quat all property/atom quatw quati quatj quatk + +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}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump out all custom 1000 out.${number}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump out all custom 1000 out.5.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump_modify out sort id +dump_modify out format line "%d %d %d %22.15le %22.15le %22.15le %d %d %d %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le" + +run 100000 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 5.6389877 + ghost atom cutoff = 5.6389877 + binsize = 2.8194939, bins = 36 36 36 + 5 neighbor lists, perpetual/occasional/extra = 5 0 0 + (1) pair oxdna2/excv, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard + (2) pair oxdna2/hbond, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (3) pair oxdna2/xstk, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (4) pair oxdna2/coaxstk, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (5) pair oxdna2/dh, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +WARNING: Communication cutoff adjusted to 5.638987723814632 (../comm.cpp:739) +0 ekin = 20.4724634226502 | erot = 21.0406985312466 | epot = -222.283862600785 | etot = -180.770700646889 +Per MPI rank memory allocation (min/avg/max) = 9.383 | 9.432 | 9.506 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 0 0.092845639 -1.5501211 0.04820308 -1.3635905 -9.0052368e-06 1000000 +1000 ekin = 20.531989141805 | erot = 21.2158633183735 | epot = -222.518553109361 | etot = -180.770700649183 +2000 ekin = 20.585620972069 | erot = 21.391859435226 | epot = -222.748181058335 | etot = -180.77070065104 +3000 ekin = 20.6239332104643 | erot = 21.5529389082727 | epot = -222.947572771312 | etot = -180.770700652575 +4000 ekin = 20.6395549184482 | erot = 21.6854113323894 | epot = -223.095666904229 | etot = -180.770700653391 +5000 ekin = 20.6295551742564 | erot = 21.7809539301804 | epot = -223.181209757876 | etot = -180.770700653439 +6000 ekin = 20.5959625511847 | erot = 21.8369756530726 | epot = -223.203638857302 | etot = -180.770700653045 +7000 ekin = 20.5431034482069 | erot = 21.8556844173874 | epot = -223.169488517717 | etot = -180.770700652123 +8000 ekin = 20.4774701419093 | erot = 21.8437134145373 | epot = -223.09188420739 | etot = -180.770700650943 +9000 ekin = 20.4074566554239 | erot = 21.8097283692397 | epot = -222.987885674261 | etot = -180.770700649598 +10000 ekin = 20.3427303660297 | erot = 21.7629575866662 | epot = -222.876388600949 | etot = -180.770700648253 +11000 ekin = 20.2927407149578 | erot = 21.7112100845349 | epot = -222.774651446682 | etot = -180.77070064719 +12000 ekin = 20.2665977502213 | erot = 21.6594999867139 | epot = -222.696798383222 | etot = -180.770700646287 +13000 ekin = 20.2733920359447 | erot = 21.6092715397933 | epot = -222.653364221617 | etot = -180.770700645879 +14000 ekin = 20.3196524789069 | erot = 21.5586630974992 | epot = -222.649016222076 | etot = -180.77070064567 +15000 ekin = 20.410400937429 | erot = 21.5031572556307 | epot = -222.684258838858 | etot = -180.770700645799 +16000 ekin = 20.5472869005792 | erot = 21.4346177247041 | epot = -222.752605272037 | etot = -180.770700646753 +17000 ekin = 20.7266657908773 | erot = 21.3426631585218 | epot = -222.840029597232 | etot = -180.770700647833 +18000 ekin = 20.9417612759978 | erot = 21.2178611180927 | epot = -222.930323042998 | etot = -180.770700648907 +19000 ekin = 21.1819308659396 | erot = 21.0532289630294 | epot = -223.005860478921 | etot = -180.770700649952 +20000 ekin = 21.4358169889472 | erot = 20.8473069564707 | epot = -223.053824595387 | etot = -180.77070064997 +21000 ekin = 21.6968513750995 | erot = 20.6066744652585 | epot = -223.074226489837 | etot = -180.770700649479 +22000 ekin = 21.9614458442779 | erot = 20.3429420444508 | epot = -223.075088537371 | etot = -180.770700648642 +23000 ekin = 22.2276099755697 | erot = 20.070338516524 | epot = -223.068649139875 | etot = -180.770700647781 +24000 ekin = 22.4935893196667 | erot = 19.8020671721661 | epot = -223.066357139277 | etot = -180.770700647444 +25000 ekin = 22.756606454822 | erot = 19.5464828008836 | epot = -223.073789902976 | etot = -180.77070064727 +26000 ekin = 23.0126717548391 | erot = 19.3065017718461 | epot = -223.089874174572 | etot = -180.770700647887 +27000 ekin = 23.2550417060586 | erot = 19.0797753474566 | epot = -223.105517701932 | etot = -180.770700648417 +28000 ekin = 23.4774329734797 | erot = 18.8646197299572 | epot = -223.112753352067 | etot = -180.77070064863 +29000 ekin = 23.6747927720654 | erot = 18.6628653411822 | epot = -223.108358761694 | etot = -180.770700648446 +30000 ekin = 23.8432321400238 | erot = 18.4812216983633 | epot = -223.095154486375 | etot = -180.770700647988 +31000 ekin = 23.979304175222 | erot = 18.3307845334015 | epot = -223.08078935577 | etot = -180.770700647146 +32000 ekin = 24.0810246040226 | erot = 18.2261577055998 | epot = -223.077882955919 | etot = -180.770700646297 +33000 ekin = 24.1468986449389 | erot = 18.1820705445401 | epot = -223.09966983514 | etot = -180.770700645661 +34000 ekin = 24.1756615132855 | erot = 18.2103812210167 | epot = -223.156743379607 | etot = -180.770700645304 +35000 ekin = 24.1663193894644 | erot = 18.3185351073563 | epot = -223.255555142089 | etot = -180.770700645269 +36000 ekin = 24.1167205812957 | erot = 18.5091649894184 | epot = -223.396586216223 | etot = -180.770700645509 +37000 ekin = 24.0274860006128 | erot = 18.7785134320987 | epot = -223.576700078937 | etot = -180.770700646226 +38000 ekin = 23.8991479078978 | erot = 19.1166063146994 | epot = -223.786454869891 | etot = -180.770700647293 +39000 ekin = 23.7326911853231 | erot = 19.5069160952493 | epot = -224.010307929336 | etot = -180.770700648764 +40000 ekin = 23.5294223072117 | erot = 19.9254673141828 | epot = -224.225590272293 | etot = -180.770700650899 +41000 ekin = 23.289939614139 | erot = 20.3408097780563 | epot = -224.401450045568 | etot = -180.770700653372 +42000 ekin = 23.0154529235022 | erot = 20.7165619564848 | epot = -224.502715535762 | etot = -180.770700655775 +43000 ekin = 22.7111536814277 | erot = 21.0163895622231 | epot = -224.498243901359 | etot = -180.770700657708 +44000 ekin = 22.3710575806355 | erot = 21.2060371289783 | epot = -224.347795365754 | etot = -180.77070065614 +45000 ekin = 22.0515843162889 | erot = 21.2588026881768 | epot = -224.081087646891 | etot = -180.770700642425 +46000 ekin = 21.7855632553133 | erot = 21.20360137666 | epot = -223.759865260062 | etot = -180.770700628089 +47000 ekin = 21.5167766971456 | erot = 21.0656367023667 | epot = -223.353114011016 | etot = -180.770700611503 +48000 ekin = 21.4540196107333 | erot = 20.8430832424321 | epot = -223.067803499525 | etot = -180.77070064636 +49000 ekin = 21.3647564765274 | erot = 20.5521507191682 | epot = -222.687607816922 | etot = -180.770700621226 +50000 ekin = 21.3125768184617 | erot = 20.2526464671325 | epot = -222.33592390431 | etot = -180.770700618715 +51000 ekin = 21.2949924810834 | erot = 19.9798421626035 | epot = -222.045535260404 | etot = -180.770700616717 +52000 ekin = 21.3137144249679 | erot = 19.7627691343679 | epot = -221.847184173963 | etot = -180.770700614627 +53000 ekin = 21.3664076685099 | erot = 19.6202359856891 | epot = -221.757344279695 | etot = -180.770700625496 +54000 ekin = 21.4214245524052 | erot = 19.5588232319492 | epot = -221.750948393748 | etot = -180.770700609393 +55000 ekin = 21.5995673396082 | erot = 19.580521488567 | epot = -221.950789453583 | etot = -180.770700625408 +56000 ekin = 21.7643125668294 | erot = 19.681604210777 | epot = -222.216617401429 | etot = -180.770700623823 +57000 ekin = 21.922130908443 | erot = 19.8499880475945 | epot = -222.542819582064 | etot = -180.770700626026 +58000 ekin = 22.0666093644375 | erot = 20.0713856445709 | epot = -222.908695636278 | etot = -180.770700627269 +59000 ekin = 22.1910921687932 | erot = 20.3284024096003 | epot = -223.290195207095 | etot = -180.770700628702 +60000 ekin = 22.2920682490219 | erot = 20.6003319531534 | epot = -223.663100832376 | etot = -180.770700630201 +61000 ekin = 22.3680528265772 | erot = 20.8645614198856 | epot = -224.003314878046 | etot = -180.770700631583 +62000 ekin = 22.4198570332617 | erot = 21.0983714926625 | epot = -224.288929158679 | etot = -180.770700632755 +63000 ekin = 22.4500800739905 | erot = 21.2815521440892 | epot = -224.502332851297 | etot = -180.770700633217 +64000 ekin = 22.4634052763968 | erot = 21.3990470998276 | epot = -224.633153009904 | etot = -180.770700633679 +65000 ekin = 22.463988539095 | erot = 21.4413332838523 | epot = -224.676022456448 | etot = -180.770700633501 +66000 ekin = 22.4559522488531 | erot = 21.4074154510864 | epot = -224.634068332759 | etot = -180.770700632819 +67000 ekin = 22.4417384097814 | erot = 21.3051580893563 | epot = -224.517597130739 | etot = -180.770700631601 +68000 ekin = 22.4218785446449 | erot = 21.1490017805243 | epot = -224.341580956061 | etot = -180.770700630892 +69000 ekin = 22.3954651199567 | erot = 20.9555571676359 | epot = -224.121722917264 | etot = -180.770700629671 +70000 ekin = 22.3613349801186 | erot = 20.743354587176 | epot = -223.875390195707 | etot = -180.770700628413 +71000 ekin = 22.3171019087134 | erot = 20.5301141425052 | epot = -223.617916679047 | etot = -180.770700627829 +72000 ekin = 22.2595195485144 | erot = 20.3296309382966 | epot = -223.3598511141 | etot = -180.77070062729 +73000 ekin = 22.1869461213875 | erot = 20.1521902584591 | epot = -223.109837006431 | etot = -180.770700626585 +74000 ekin = 22.0990935565682 | erot = 20.0059494138151 | epot = -222.875743596758 | etot = -180.770700626375 +75000 ekin = 21.9959491639282 | erot = 19.8965902063257 | epot = -222.663239996051 | etot = -180.770700625797 +76000 ekin = 21.8806005890446 | erot = 19.8284243363261 | epot = -222.479725550681 | etot = -180.77070062531 +77000 ekin = 21.759026189981 | erot = 19.8043252195865 | epot = -222.334052034218 | etot = -180.770700624651 +78000 ekin = 21.6392419839505 | erot = 19.8262630279235 | epot = -222.236205635988 | etot = -180.770700624114 +79000 ekin = 21.5302317519718 | erot = 19.8938812521574 | epot = -222.19481362777 | etot = -180.770700623641 +80000 ekin = 21.4402276725659 | erot = 20.0060100278939 | epot = -222.216938324075 | etot = -180.770700623615 +81000 ekin = 21.3741486759857 | erot = 20.1585144791605 | epot = -222.303363779439 | etot = -180.770700624293 +82000 ekin = 21.3325013763506 | erot = 20.3431413542717 | epot = -222.446343355881 | etot = -180.770700625259 +83000 ekin = 21.3128808684039 | erot = 20.5483309907712 | epot = -222.63191248578 | etot = -180.770700626605 +84000 ekin = 21.3107661707932 | erot = 20.7607919785166 | epot = -222.842258777119 | etot = -180.77070062781 +85000 ekin = 21.3216301567279 | erot = 20.9678418539237 | epot = -223.060172639486 | etot = -180.770700628834 +86000 ekin = 21.3400295156725 | erot = 21.1566564817949 | epot = -223.267386627524 | etot = -180.770700630057 +87000 ekin = 21.3617783036995 | erot = 21.3170902458388 | epot = -223.449569179883 | etot = -180.770700630345 +88000 ekin = 21.3873913218413 | erot = 21.4454439910414 | epot = -223.603535942849 | etot = -180.770700629967 +89000 ekin = 21.4215740693994 | erot = 21.5439953706451 | epot = -223.73627006895 | etot = -180.770700628906 +90000 ekin = 21.4723781618096 | erot = 21.6216769093343 | epot = -223.864755698472 | etot = -180.770700627328 +91000 ekin = 21.5494066254725 | erot = 21.6927202486459 | epot = -224.012827499725 | etot = -180.770700625606 +92000 ekin = 21.6619209347601 | erot = 21.7730744493007 | epot = -224.20569600835 | etot = -180.77070062429 +93000 ekin = 21.8158778641474 | erot = 21.8756732628043 | epot = -224.462251750827 | etot = -180.770700623875 +94000 ekin = 22.0110275730999 | erot = 22.0060799403016 | epot = -224.787808138198 | etot = -180.770700624796 +95000 ekin = 22.2387555838384 | erot = 22.1596167137185 | epot = -225.169072924291 | etot = -180.770700626735 +96000 ekin = 22.4832444899359 | erot = 22.3220202374394 | epot = -225.575965356876 | etot = -180.770700629501 +97000 ekin = 22.7237276202691 | erot = 22.4720556690115 | epot = -225.966483921719 | etot = -180.770700632439 +98000 ekin = 22.9377647716038 | erot = 22.5858660312271 | epot = -226.294331437119 | etot = -180.770700634288 +99000 ekin = 23.1071231637233 | erot = 22.645741104618 | epot = -226.523564904806 | etot = -180.770700636465 +100000 ekin = 23.2156001924307 | erot = 22.6390310936004 | epot = -226.625331923823 | etot = -180.770700637791 + 100000 0.10528617 -1.5761124 0.044860201 -1.3743901 -1.9205819e-05 1000000 +Loop time of 28.0802 on 4 procs for 100000 steps with 148 atoms + +Performance: 3076.899 tau/day, 3561.226 timesteps/s +99.7% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 16.209 | 21.356 | 25.248 | 81.3 | 76.05 +Bond | 0.26072 | 0.26526 | 0.27015 | 0.9 | 0.94 +Neigh | 0.005772 | 0.0058625 | 0.005932 | 0.1 | 0.02 +Comm | 1.7227 | 5.6246 | 10.79 | 158.9 | 20.03 +Output | 0.043943 | 0.046855 | 0.048664 | 0.9 | 0.17 +Modify | 0.54715 | 0.55336 | 0.55902 | 0.7 | 1.97 +Other | | 0.2279 | | | 0.81 + +Nlocal: 37.0000 ave 38 max 36 min +Histogram: 1 0 0 0 0 2 0 0 0 1 +Nghost: 111.000 ave 112 max 110 min +Histogram: 1 0 0 0 0 2 0 0 0 1 +Neighs: 1049.75 ave 1270 max 757 min +Histogram: 1 0 0 1 0 0 0 0 0 2 + +Total # of neighbors = 4199 +Ave neighs/atom = 28.371622 +Ave special neighs/atom = 6.0000000 +Neighbor list builds = 100 +Dangerous builds = 0 + +write_data last_config.${number}.* nocoeff +write_data last_config.5.* nocoeff +System init for write_data ... +#write_restart last_config.${number}.* +Total wall time: 0:00:28 diff --git a/examples/PACKAGES/cgdna/examples/oxDNA2/duplex1/in.duplex1 b/examples/PACKAGES/cgdna/examples/oxDNA2/duplex1/in.duplex1 index 860d5bfdd5..72735fbf5f 100644 --- a/examples/PACKAGES/cgdna/examples/oxDNA2/duplex1/in.duplex1 +++ b/examples/PACKAGES/cgdna/examples/oxDNA2/duplex1/in.duplex1 @@ -8,7 +8,7 @@ units lj dimension 3 -newton off +newton on boundary p p p @@ -69,3 +69,4 @@ dump_modify out format line "%d %d %d %22.15le %22.15le %22.15le %d %d %d %22 run 1000000 write_data last_config.${number}.* nocoeff +#write_restart last_config.${number}.* diff --git a/examples/PACKAGES/cgdna/examples/oxDNA2/duplex1/log.27May21.duplex1.g++.1 b/examples/PACKAGES/cgdna/examples/oxDNA2/duplex1/log.27May21.duplex1.g++.1 deleted file mode 100644 index 40a6f32d18..0000000000 --- a/examples/PACKAGES/cgdna/examples/oxDNA2/duplex1/log.27May21.duplex1.g++.1 +++ /dev/null @@ -1,1180 +0,0 @@ -LAMMPS (27 May 2021) -variable number equal 1 -variable ofreq equal 1000 -variable efreq equal 1000 -variable T equal 0.1 -variable rhos equal 0.2 - -units lj - -dimension 3 - -newton off - -boundary p p p - -atom_style hybrid bond ellipsoid oxdna -WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (../atom_vec_hybrid.cpp:157) -atom_modify sort 0 1.0 - -# Pair interactions require lists of neighbours to be calculated -neighbor 2.0 bin -neigh_modify every 1 delay 0 check yes - -read_data data.duplex1 -Reading data file ... - orthogonal box = (-20.000000 -20.000000 -20.000000) to (20.000000 20.000000 20.000000) - 1 by 1 by 1 MPI processor grid - reading atoms ... - 10 atoms - reading velocities ... - 10 velocities - scanning bonds ... - 2 = max bonds/atom - 10 ellipsoids - reading bonds ... - 8 bonds -Finding 1-2 1-3 1-4 neighbors ... - special bond factors lj: 0 0 0 - special bond factors coul: 0 0 0 - 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 = 0.000 seconds - read_data CPU = 0.003 seconds - -set atom * mass 3.1575 -Setting atom values ... - 10 settings made for mass - -group all type 1 4 -10 atoms in group all - -# oxDNA2 bond interactions - FENE backbone -bond_style oxdna2/fene -bond_coeff * 2.0 0.25 0.7564 -special_bonds lj 0 1 1 -Finding 1-2 1-3 1-4 neighbors ... - special bond factors lj: 0 1 1 - special bond factors coul: 0 0 0 - 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 = 0.000 seconds - -# oxDNA2 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 0.75 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 0.75 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} ${rhos} 0.815 -pair_coeff * * oxdna2/dh 0.1 ${rhos} 0.815 -pair_coeff * * oxdna2/dh 0.1 0.2 0.815 - -# NVE ensemble -fix 1 all nve/asphere -#fix 2 all langevin ${T} ${T} 2.5 457145 angmom 10 - -timestep 1e-5 - -#comm_style tiled -fix 3 all balance 1000 1.03 shift xyz 10 1.03 -comm_modify cutoff 3.8 - -compute quat all property/atom quatw quati quatj quatk - -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}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz -dump out all custom 1000 out.${number}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz -dump out all custom 1000 out.1.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz -dump_modify out sort id -dump_modify out format line "%d %d %d %22.15le %22.15le %22.15le %d %d %d %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le" - -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 = 5.6389877 - ghost atom cutoff = 5.6389877 - binsize = 2.8194939, bins = 15 15 15 - 5 neighbor lists, perpetual/occasional/extra = 5 0 0 - (1) pair oxdna2/excv, perpetual - attributes: half, newton off - pair build: half/bin/newtoff - stencil: full/bin/3d - bin: standard - (2) pair oxdna2/hbond, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (3) pair oxdna2/xstk, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (4) pair oxdna2/coaxstk, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (5) pair oxdna2/dh, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none -WARNING: Communication cutoff adjusted to 5.638987723814632 (../comm.cpp:739) -0 ekin = 1.10853632272819 | erot = 2.81573649976629 | epot = -12.298895791142 | etot = -8.37462296864751 -Per MPI rank memory allocation (min/avg/max) = 9.448 | 9.448 | 9.448 Mbytes -Step Temp E_pair E_mol TotEng Press Volume - 0 0.082113802 -1.3370157 0.10712616 -1.1190359 -6.6192825e-05 64000 -1000 ekin = 1.07640077431763 | erot = 2.90684392233817 | epot = -12.357867665527 | etot = -8.37462296887116 -2000 ekin = 1.05363107794411 | erot = 2.99414178935849 | epot = -12.4223958364622 | etot = -8.37462296915965 -3000 ekin = 1.04083382823095 | erot = 3.07274362339771 | epot = -12.4882004210899 | etot = -8.37462296946123 -4000 ekin = 1.03780093165924 | erot = 3.13815143503914 | epot = -12.550575336422 | etot = -8.37462296972364 -5000 ekin = 1.04371581655899 | erot = 3.18681185449856 | epot = -12.6051506409707 | etot = -8.37462296991314 -6000 ekin = 1.05738085799295 | erot = 3.21642353087479 | epot = -12.6484273588876 | etot = -8.37462297001983 -7000 ekin = 1.07739394884042 | erot = 3.22597832036696 | epot = -12.677995239256 | etot = -8.37462297004867 -8000 ekin = 1.10226637472087 | erot = 3.21563966301732 | epot = -12.6925290077505 | etot = -8.37462297001231 -9000 ekin = 1.13051291055326 | erot = 3.18656247631366 | epot = -12.6916983567816 | etot = -8.37462296991465 -10000 ekin = 1.16073704358063 | erot = 3.14076972913372 | epot = -12.6761297424775 | etot = -8.37462296976311 -11000 ekin = 1.19170449380505 | erot = 3.08098965164652 | epot = -12.6473171150236 | etot = -8.37462296957204 -12000 ekin = 1.22238189802729 | erot = 3.01040253468266 | epot = -12.6074074020775 | etot = -8.37462296936753 -13000 ekin = 1.25192691881487 | erot = 2.93230261872824 | epot = -12.5588525067181 | etot = -8.37462296917498 -14000 ekin = 1.27963857618757 | erot = 2.84975156813381 | epot = -12.5040131133432 | etot = -8.37462296902178 -15000 ekin = 1.30489368750123 | erot = 2.76534813925014 | epot = -12.444864795638 | etot = -8.37462296888667 -16000 ekin = 1.32709913751461 | erot = 2.6811818478553 | epot = -12.3829039541517 | etot = -8.37462296878182 -17000 ekin = 1.34568132349844 | erot = 2.5986128569079 | epot = -12.3189171492215 | etot = -8.37462296881515 -18000 ekin = 1.36011712604124 | erot = 2.51802979978579 | epot = -12.2527698947086 | etot = -8.37462296888154 -19000 ekin = 1.3700055901564 | erot = 2.43889875259719 | epot = -12.1835273117078 | etot = -8.37462296895424 -20000 ekin = 1.37516683465212 | erot = 2.36049590954913 | epot = -12.1102857132061 | etot = -8.37462296900481 -21000 ekin = 1.37575335509454 | erot = 2.28221618930094 | epot = -12.0325925134033 | etot = -8.37462296900785 -22000 ekin = 1.37235802310946 | erot = 2.20383846967473 | epot = -11.9508194617285 | etot = -8.37462296894431 -23000 ekin = 1.36610326249347 | erot = 2.12570839352804 | epot = -11.8664346248253 | etot = -8.37462296880382 -24000 ekin = 1.35869525710689 | erot = 2.04881568638621 | epot = -11.7821339120795 | etot = -8.3746229685864 -25000 ekin = 1.35242255125593 | erot = 1.97475968439782 | epot = -11.7018052039589 | etot = -8.37462296830517 -26000 ekin = 1.3500701244009 | erot = 1.90560954362746 | epot = -11.6303026360115 | etot = -8.37462296798316 -27000 ekin = 1.35474332970461 | erot = 1.843676291157 | epot = -11.573042588521 | etot = -8.37462296765941 -28000 ekin = 1.36954369410747 | erot = 1.79121252282618 | epot = -11.5353791843194 | etot = -8.37462296738577 -29000 ekin = 1.39711560919894 | erot = 1.75006009044062 | epot = -11.5217986668613 | etot = -8.37462296722172 -30000 ekin = 1.43911092490998 | erot = 1.72127833748021 | epot = -11.5350122296156 | etot = -8.37462296722543 -31000 ekin = 1.49567630461185 | erot = 1.70480588615783 | epot = -11.5751051582055 | etot = -8.37462296743583 -32000 ekin = 1.56511285114173 | erot = 1.69923538983358 | epot = -11.6389712088327 | etot = -8.37462296785736 -33000 ekin = 1.64385110263233 | erot = 1.70198396265071 | epot = -11.7204580336836 | etot = -8.37462296840058 -34000 ekin = 1.72681002365018 | erot = 1.70946314344897 | epot = -11.8108961361853 | etot = -8.37462296908617 -35000 ekin = 1.80812188596362 | erot = 1.71712980816865 | epot = -11.8998746638723 | etot = -8.37462296974008 -36000 ekin = 1.88201893971536 | erot = 1.72067857993906 | epot = -11.9773204899106 | etot = -8.37462297025618 -37000 ekin = 1.94364733336808 | erot = 1.71680208569968 | epot = -12.0350723896309 | etot = -8.37462297056312 -38000 ekin = 1.98961498615624 | erot = 1.70370907929488 | epot = -12.0679470360927 | etot = -8.37462297064162 -39000 ekin = 2.01818359901078 | erot = 1.68126711282219 | epot = -12.0740736823535 | etot = -8.37462297052053 -40000 ekin = 2.02914332282544 | erot = 1.65077260628057 | epot = -12.0545388993641 | etot = -8.37462297025811 -41000 ekin = 2.02349103018079 | erot = 1.61448262351112 | epot = -12.012596623611 | etot = -8.37462296991906 -42000 ekin = 2.00304412554487 | erot = 1.57509121259578 | epot = -11.9527583076989 | etot = -8.37462296955829 -43000 ekin = 1.97008148028931 | erot = 1.5352951062099 | epot = -11.8799995557137 | etot = -8.3746229692145 -44000 ekin = 1.92705109571046 | erot = 1.49750726070831 | epot = -11.7991813253589 | etot = -8.37462296894018 -45000 ekin = 1.87634986385838 | erot = 1.46354390598906 | epot = -11.714516738533 | etot = -8.37462296868559 -46000 ekin = 1.82016797429729 | erot = 1.43491031451222 | epot = -11.6297012572909 | etot = -8.37462296848134 -47000 ekin = 1.76039182008996 | erot = 1.41286016407003 | epot = -11.547874952484 | etot = -8.37462296832397 -48000 ekin = 1.69856949274756 | erot = 1.39838217522426 | epot = -11.4715746361766 | etot = -8.37462296820476 -49000 ekin = 1.6359395498873 | erot = 1.39228918140578 | epot = -11.4028516994048 | etot = -8.3746229681117 -50000 ekin = 1.57351801537284 | erot = 1.39530041169494 | epot = -11.3434413950981 | etot = -8.3746229680303 -51000 ekin = 1.51222872476346 | erot = 1.4081065034094 | epot = -11.2949581961199 | etot = -8.37462296794708 -52000 ekin = 1.45305245526488 | erot = 1.43140550730923 | epot = -11.2590809304256 | etot = -8.37462296785148 -53000 ekin = 1.39716366086918 | erot = 1.46589567493528 | epot = -11.2376823035411 | etot = -8.37462296773665 -54000 ekin = 1.34602153837048 | erot = 1.51222067984183 | epot = -11.2328651858297 | etot = -8.37462296761741 -55000 ekin = 1.30138436197332 | erot = 1.57077970891813 | epot = -11.2467870384006 | etot = -8.37462296750915 -56000 ekin = 1.26522647192232 | erot = 1.64151101613074 | epot = -11.2813604554939 | etot = -8.37462296744087 -57000 ekin = 1.23956119808438 | erot = 1.72363092633029 | epot = -11.3378150918591 | etot = -8.37462296744439 -58000 ekin = 1.22620283906727 | erot = 1.81539828229233 | epot = -11.4162240889033 | etot = -8.37462296754372 -59000 ekin = 1.22652758768649 | erot = 1.91400381193543 | epot = -11.5151543673676 | etot = -8.3746229677457 -60000 ekin = 1.24129579501614 | erot = 2.01564970996737 | epot = -11.6315684730213 | etot = -8.37462296803774 -61000 ekin = 1.27057003505313 | erot = 2.11581304358667 | epot = -11.7610060470473 | etot = -8.37462296840752 -62000 ekin = 1.31372115356086 | erot = 2.20955642503246 | epot = -11.897900547387 | etot = -8.37462296879367 -63000 ekin = 1.36947667734256 | erot = 2.29224896410234 | epot = -12.0363486106154 | etot = -8.37462296917045 -64000 ekin = 1.43596184816363 | erot = 2.35998108781807 | epot = -12.1705659055152 | etot = -8.37462296953351 -65000 ekin = 1.5108757081497 | erot = 2.40947275989094 | epot = -12.294971437873 | etot = -8.37462296983238 -66000 ekin = 1.59162978656338 | erot = 2.43872351537734 | epot = -12.404976271986 | etot = -8.37462297004532 -67000 ekin = 1.67546349074575 | erot = 2.44726186999253 | epot = -12.4973483309005 | etot = -8.37462297016222 -68000 ekin = 1.75953613825207 | erot = 2.43621057967594 | epot = -12.5703696881156 | etot = -8.37462297018761 -69000 ekin = 1.8409820145657 | erot = 2.40815676459641 | epot = -12.6237617493038 | etot = -8.37462297014167 -70000 ekin = 1.91692810522254 | erot = 2.36682660300832 | epot = -12.6583776782868 | etot = -8.3746229700559 -71000 ekin = 1.98449380473024 | erot = 2.31661131420487 | epot = -12.6757280888525 | etot = -8.37462296991744 -72000 ekin = 2.04081287193494 | erot = 2.2621517448767 | epot = -12.6775875867425 | etot = -8.37462296993089 -73000 ekin = 2.08263291328339 | erot = 2.20743363864179 | epot = -12.6646895218717 | etot = -8.37462296994653 -74000 ekin = 2.10698584150827 | erot = 2.1554442111836 | epot = -12.6370530226944 | etot = -8.37462297000255 -75000 ekin = 2.11136525908709 | erot = 2.10816940675056 | epot = -12.5941576359036 | etot = -8.37462297006593 -76000 ekin = 2.09405873141391 | erot = 2.06669472630755 | epot = -12.5353764278111 | etot = -8.37462297008964 -77000 ekin = 2.05455135347899 | erot = 2.03147933575638 | epot = -12.4606536592624 | etot = -8.37462297002701 -78000 ekin = 1.99386684227691 | erot = 2.00268171013299 | epot = -12.3711715222583 | etot = -8.3746229698484 -79000 ekin = 1.91474155283386 | erot = 1.98040758803641 | epot = -12.2697721104228 | etot = -8.37462296955254 -80000 ekin = 1.82155513477568 | erot = 1.96479734780215 | epot = -12.1609754517456 | etot = -8.37462296916772 -81000 ekin = 1.71999782481688 | erot = 1.95595086125337 | epot = -12.0505716548135 | etot = -8.37462296874324 -82000 ekin = 1.61651478139495 | erot = 1.95375810375255 | epot = -11.9448958534856 | etot = -8.37462296833808 -83000 ekin = 1.51761134750077 | erot = 1.95772774860624 | epot = -11.849962064116 | etot = -8.37462296800896 -84000 ekin = 1.42912416355164 | erot = 1.96688313409186 | epot = -11.7706302654422 | etot = -8.37462296779872 -85000 ekin = 1.35556895555394 | erot = 1.97976517498667 | epot = -11.7099570982742 | etot = -8.37462296773356 -86000 ekin = 1.29966988136843 | erot = 1.9945259327168 | epot = -11.6688187819008 | etot = -8.3746229678156 -87000 ekin = 1.26213747948961 | erot = 2.00910214170766 | epot = -11.6458625892977 | etot = -8.37462296810046 -88000 ekin = 1.24134500163864 | erot = 2.02122064243447 | epot = -11.6371886124844 | etot = -8.37462296841134 -89000 ekin = 1.23421644947613 | erot = 2.02900530500572 | epot = -11.6378447232195 | etot = -8.37462296873767 -90000 ekin = 1.23690604243568 | erot = 2.03136372571818 | epot = -11.6428927371715 | etot = -8.37462296901763 -91000 ekin = 1.24531053049743 | erot = 2.0281618826182 | epot = -11.6480953823211 | etot = -8.37462296920549 -92000 ekin = 1.25564394227055 | erot = 2.02032873397313 | epot = -11.6505956455252 | etot = -8.37462296928155 -93000 ekin = 1.26484018817412 | erot = 2.00975004471071 | epot = -11.6492132021396 | etot = -8.37462296925479 -94000 ekin = 1.27076152680827 | erot = 1.99896253062538 | epot = -11.6443470265802 | etot = -8.37462296914659 -95000 ekin = 1.27224696211167 | erot = 1.99076889271332 | epot = -11.6376388238183 | etot = -8.3746229689933 -96000 ekin = 1.26905385172905 | erot = 1.98776908505805 | epot = -11.6314459056162 | etot = -8.37462296882913 -97000 ekin = 1.26173398384337 | erot = 1.991961173075 | epot = -11.628318125602 | etot = -8.37462296868366 -98000 ekin = 1.25146122958134 | erot = 2.00445279489023 | epot = -11.630536993053 | etot = -8.37462296858144 -99000 ekin = 1.23981039935403 | erot = 2.02529911459901 | epot = -11.6397324824953 | etot = -8.37462296854225 -100000 ekin = 1.22848889431682 | erot = 2.05346079777977 | epot = -11.6565726606779 | etot = -8.37462296858135 -101000 ekin = 1.21904296342424 | erot = 2.08686922543206 | epot = -11.6805351575627 | etot = -8.37462296870644 -102000 ekin = 1.21258708443141 | erot = 2.1225925765274 | epot = -11.7098026298716 | etot = -8.37462296891277 -103000 ekin = 1.20962138127608 | erot = 2.15710417867626 | epot = -11.7413485291311 | etot = -8.37462296917873 -104000 ekin = 1.20999435064749 | erot = 2.18665201736564 | epot = -11.771269337479 | etot = -8.37462296946586 -105000 ekin = 1.21303379771947 | erot = 2.20771017012415 | epot = -11.795366937567 | etot = -8.37462296972338 -106000 ekin = 1.21781939160538 | erot = 2.21746426398237 | epot = -11.8099066254856 | etot = -8.37462296989788 -107000 ekin = 1.22352668485509 | erot = 2.21425769941227 | epot = -11.8124073542129 | etot = -8.37462296994552 -108000 ekin = 1.22975371616704 | erot = 2.19791821277326 | epot = -11.8022948987813 | etot = -8.37462296984097 -109000 ekin = 1.23675326669533 | erot = 2.16990174522985 | epot = -11.7812779815083 | etot = -8.37462296958308 -110000 ekin = 1.24552660594299 | erot = 2.13322593016575 | epot = -11.7533755053023 | etot = -8.37462296919352 -111000 ekin = 1.25776994928184 | erot = 2.09220325002859 | epot = -11.7245961680235 | etot = -8.37462296871311 -112000 ekin = 1.27568807280472 | erot = 2.05200951342182 | epot = -11.7023205544238 | etot = -8.37462296819728 -113000 ekin = 1.30169744977568 | erot = 2.01813224570247 | epot = -11.6944526631897 | etot = -8.37462296771155 -114000 ekin = 1.33804251858965 | erot = 1.99574344242871 | epot = -11.7084089283453 | etot = -8.37462296732691 -115000 ekin = 1.3864743192956 | erot = 1.98903581447767 | epot = -11.7501331008338 | etot = -8.3746229670605 -116000 ekin = 1.44876446583422 | erot = 2.00047074173015 | epot = -11.8238581746954 | etot = -8.37462296713099 -117000 ekin = 1.52378581535588 | erot = 2.0304433940819 | epot = -11.9288521768893 | etot = -8.37462296745153 -118000 ekin = 1.60840594184218 | erot = 2.07707436259006 | epot = -12.0601032724462 | etot = -8.37462296801394 -119000 ekin = 1.69804077960519 | erot = 2.13624566567623 | epot = -12.2089094140538 | etot = -8.37462296877234 -120000 ekin = 1.78696647862309 | erot = 2.20199105617489 | epot = -12.3635805044449 | etot = -8.37462296964695 -121000 ekin = 1.8688350853633 | erot = 2.2671883740785 | epot = -12.5106464299775 | etot = -8.37462297053566 -122000 ekin = 1.93731263285365 | erot = 2.3244608703497 | epot = -12.6363964745346 | etot = -8.37462297133129 -123000 ekin = 1.98673587945787 | erot = 2.36714489985521 | epot = -12.7285037512515 | etot = -8.37462297193848 -124000 ekin = 2.01268857483479 | erot = 2.39015976226582 | epot = -12.7774713093898 | etot = -8.37462297228923 -125000 ekin = 2.01242153120607 | erot = 2.39062925356809 | epot = -12.7776737571267 | etot = -8.37462297235253 -126000 ekin = 1.9850729032806 | erot = 2.36815351492884 | epot = -12.7278493903458 | etot = -8.37462297213636 -127000 ekin = 1.93167931643392 | erot = 2.3247037563462 | epot = -12.6310060444627 | etot = -8.37462297168258 -128000 ekin = 1.85500076916857 | erot = 2.26419178968054 | epot = -12.4938155299045 | etot = -8.37462297105536 -129000 ekin = 1.75920795598117 | erot = 2.19182812292618 | epot = -12.3256590492356 | etot = -8.37462297032824 -130000 ekin = 1.64949415840167 | erot = 2.11340935726356 | epot = -12.1375264852356 | etot = -8.37462296957032 -131000 ekin = 1.53167143066901 | erot = 2.03466319554018 | epot = -11.9409575950482 | etot = -8.37462296883903 -132000 ekin = 1.41179399813966 | erot = 1.96073697301942 | epot = -11.7471539393353 | etot = -8.37462296817617 -133000 ekin = 1.29582771791034 | erot = 1.89586175533322 | epot = -11.5663124408534 | etot = -8.37462296760984 -134000 ekin = 1.18933366770482 | erot = 1.84313053331036 | epot = -11.4070871682764 | etot = -8.3746229672612 -135000 ekin = 1.0969884576305 | erot = 1.80418246558963 | epot = -11.2757938901604 | etot = -8.37462296694027 -136000 ekin = 1.02270904454082 | erot = 1.77989195852219 | epot = -11.177223969814 | etot = -8.37462296675102 -137000 ekin = 0.969402888595132 | erot = 1.77022137974264 | epot = -11.1142472350352 | etot = -8.37462296669744 -138000 ekin = 0.938766242876429 | erot = 1.77423425797215 | epot = -11.0876234676255 | etot = -8.37462296677695 -139000 ekin = 0.931209536918654 | erot = 1.7902228440359 | epot = -11.09605534793 | etot = -8.37462296697548 -140000 ekin = 0.945902360873794 | erot = 1.81588277986748 | epot = -11.1364081080074 | etot = -8.37462296726613 -141000 ekin = 0.980951010695174 | erot = 1.84854552854051 | epot = -11.2041195068466 | etot = -8.37462296761095 -142000 ekin = 1.03368854660431 | erot = 1.8854617225894 | epot = -11.2937732371599 | etot = -8.37462296796614 -143000 ekin = 1.10102464558803 | erot = 1.92410215903311 | epot = -11.399749772913 | etot = -8.37462296829186 -144000 ekin = 1.17978371180474 | erot = 1.96241851789372 | epot = -11.5168251982595 | etot = -8.37462296856103 -145000 ekin = 1.26696389973277 | erot = 1.99907135517297 | epot = -11.6406582236462 | etot = -8.37462296874049 -146000 ekin = 1.35987698631731 | erot = 2.03338468070453 | epot = -11.767884635915 | etot = -8.37462296889316 -147000 ekin = 1.45616095202988 | erot = 2.06502561999195 | epot = -11.8958095410391 | etot = -8.37462296901725 -148000 ekin = 1.55369685491102 | erot = 2.09388144715374 | epot = -12.0222012712077 | etot = -8.37462296914293 -149000 ekin = 1.65047924324448 | erot = 2.11976671620324 | epot = -12.144868928744 | etot = -8.37462296929627 -150000 ekin = 1.74448791629856 | erot = 2.14217867903557 | epot = -12.2612895648265 | etot = -8.37462296949233 -151000 ekin = 1.83359650490156 | erot = 2.16016451670442 | epot = -12.3683839913408 | etot = -8.37462296973486 -152000 ekin = 1.91553611044675 | erot = 2.17231614291473 | epot = -12.4624752233742 | etot = -8.37462297001268 -153000 ekin = 1.98791755611551 | erot = 2.17689716712717 | epot = -12.5394376935489 | etot = -8.37462297030626 -154000 ekin = 2.04830722999057 | erot = 2.17205709329794 | epot = -12.5949872938789 | etot = -8.37462297059043 -155000 ekin = 2.09434778140682 | erot = 2.15608363214663 | epot = -12.6250543843914 | etot = -8.37462297083792 -156000 ekin = 2.12391577783707 | erot = 2.1276525103985 | epot = -12.6261912592572 | etot = -8.37462297102162 -157000 ekin = 2.13531004697546 | erot = 2.08604574913227 | epot = -12.5959787672234 | etot = -8.37462297111567 -158000 ekin = 2.12746223168591 | erot = 2.03132820631847 | epot = -12.5334134091003 | etot = -8.37462297109587 -159000 ekin = 2.10015103339202 | erot = 1.96448478928986 | epot = -12.4392587936246 | etot = -8.37462297094277 -160000 ekin = 2.05418416063666 | erot = 1.88751839461921 | epot = -12.3163255258998 | etot = -8.37462297064395 -161000 ekin = 1.9914954137128 | erot = 1.8035045715463 | epot = -12.1696229554608 | etot = -8.3746229702017 -162000 ekin = 1.91510266104691 | erot = 1.71656915682352 | epot = -12.0062947875078 | etot = -8.37462296963733 -163000 ekin = 1.82889680262221 | erot = 1.63175766791052 | epot = -11.8352774395238 | etot = -8.37462296899107 -164000 ekin = 1.73727850175354 | erot = 1.55477450557414 | epot = -11.6666759756466 | etot = -8.37462296831894 -165000 ekin = 1.64470875439862 | erot = 1.49159241029551 | epot = -11.5109241323765 | etot = -8.37462296768235 -166000 ekin = 1.55526715399592 | erot = 1.44796523954016 | epot = -11.3778553606754 | etot = -8.37462296713932 -167000 ekin = 1.47230568197329 | erot = 1.42890789301287 | epot = -11.2758365417203 | etot = -8.37462296673419 -168000 ekin = 1.39825202215306 | erot = 1.43822523216022 | epot = -11.2111002208051 | etot = -8.37462296649185 -169000 ekin = 1.33457196190122 | erot = 1.4781674025412 | epot = -11.1873623308595 | etot = -8.37462296641712 -170000 ekin = 1.28186404086284 | erot = 1.54925939136737 | epot = -11.2057463987275 | etot = -8.37462296649732 -171000 ekin = 1.2401053283702 | erot = 1.65031493319935 | epot = -11.2650432281454 | etot = -8.37462296657586 -172000 ekin = 1.20973432363881 | erot = 1.77850842430656 | epot = -11.3628657149171 | etot = -8.37462296697173 -173000 ekin = 1.18958106737809 | erot = 1.92939472681638 | epot = -11.4935987616333 | etot = -8.37462296743887 -174000 ekin = 1.17780375666769 | erot = 2.09752621801765 | epot = -11.6499529426374 | etot = -8.37462296795205 -175000 ekin = 1.172502841069 | erot = 2.27682305293083 | epot = -11.8239488624906 | etot = -8.37462296849078 -176000 ekin = 1.17177313417475 | erot = 2.4608623070369 | epot = -12.0072584102487 | etot = -8.37462296903704 -177000 ekin = 1.17372471418855 | erot = 2.64315812275369 | epot = -12.1915058065138 | etot = -8.37462296957157 -178000 ekin = 1.17649725816031 | erot = 2.81745378599554 | epot = -12.3685740142273 | etot = -8.37462297007148 -179000 ekin = 1.17828959842895 | erot = 2.978038856651 | epot = -12.5309514255901 | etot = -8.37462297051016 -180000 ekin = 1.1774168190097 | erot = 3.12008209304851 | epot = -12.6721218829182 | etot = -8.37462297085996 -181000 ekin = 1.17239479280051 | erot = 3.23994177497926 | epot = -12.7869595388776 | etot = -8.37462297109784 -182000 ekin = 1.16204161674153 | erot = 3.33528346670119 | epot = -12.8719480549258 | etot = -8.37462297148306 -183000 ekin = 1.14544700201154 | erot = 3.40346825728238 | epot = -12.9235382308526 | etot = -8.37462297155868 -184000 ekin = 1.12187454429724 | erot = 3.44382690739155 | epot = -12.9403244231943 | etot = -8.37462297150554 -185000 ekin = 1.09113819766543 | erot = 3.45752421108289 | epot = -12.9232853800831 | etot = -8.37462297133473 -186000 ekin = 1.05375177637538 | erot = 3.44681260248449 | epot = -12.875187349923 | etot = -8.37462297106316 -187000 ekin = 1.01100426926437 | erot = 3.41470705189622 | epot = -12.8003342918707 | etot = -8.37462297071008 -188000 ekin = 0.964980950088416 | erot = 3.3646710615679 | epot = -12.7042749819525 | etot = -8.37462297029614 -189000 ekin = 0.918502012520884 | erot = 3.30025095733202 | epot = -12.5933759397275 | etot = -8.37462296987457 -190000 ekin = 0.874955375625578 | erot = 3.22483721777132 | epot = -12.4744155628185 | etot = -8.37462296942164 -191000 ekin = 0.838012694189871 | erot = 3.14179385100168 | epot = -12.3544295141824 | etot = -8.37462296899086 -192000 ekin = 0.811264586710956 | erot = 3.05421641257334 | epot = -12.240103967897 | etot = -8.37462296861267 -193000 ekin = 0.797833231457478 | erot = 2.96485918306283 | epot = -12.1373153828319 | etot = -8.37462296831157 -194000 ekin = 0.8000323663007 | erot = 2.8761060823658 | epot = -12.0507614167682 | etot = -8.37462296810166 -195000 ekin = 0.819137512919949 | erot = 2.78998115247748 | epot = -11.9837416333827 | etot = -8.37462296798527 -196000 ekin = 0.855301818719506 | erot = 2.70818765526145 | epot = -11.9381124419352 | etot = -8.37462296795424 -197000 ekin = 0.907617485284835 | erot = 2.63215574475436 | epot = -11.9143961980334 | etot = -8.37462296799415 -198000 ekin = 0.974291517584437 | erot = 2.5630762301839 | epot = -11.9119907158566 | etot = -8.37462296808825 -199000 ekin = 1.05288651878785 | erot = 2.50190471363111 | epot = -11.9294142006405 | etot = -8.37462296822155 -200000 ekin = 1.14057530731235 | erot = 2.44933274089527 | epot = -11.9645310165903 | etot = -8.3746229683827 -201000 ekin = 1.23436945655788 | erot = 2.40573577404686 | epot = -12.014728199169 | etot = -8.37462296856431 -202000 ekin = 1.33129982084479 | erot = 2.37111655194145 | epot = -12.0770393415471 | etot = -8.37462296876082 -203000 ekin = 1.42854451444438 | erot = 2.34506402190557 | epot = -12.1482315053184 | etot = -8.37462296896845 -204000 ekin = 1.52351160571861 | erot = 2.32674290434256 | epot = -12.2248774792435 | etot = -8.37462296918235 -205000 ekin = 1.61388837060067 | erot = 2.31491995505467 | epot = -12.3034312950522 | etot = -8.37462296939689 -206000 ekin = 1.69766775260793 | erot = 2.30802500400467 | epot = -12.3803157262182 | etot = -8.37462296960556 -207000 ekin = 1.77315874687841 | erot = 2.304235629839 | epot = -12.4520173465215 | etot = -8.3746229698041 -208000 ekin = 1.83898325555921 | erot = 2.30156289475867 | epot = -12.5151691203033 | etot = -8.37462296998542 -209000 ekin = 1.89406065254659 | erot = 2.2979719308038 | epot = -12.5666555534953 | etot = -8.37462297014489 -210000 ekin = 1.93758171355955 | erot = 2.29149245614579 | epot = -12.6036971399835 | etot = -8.3746229702782 -211000 ekin = 1.9689749967881 | erot = 2.28032999988909 | epot = -12.6239279670585 | etot = -8.37462297038132 -212000 ekin = 1.98787057423958 | erot = 2.26297816329986 | epot = -12.6254717079901 | etot = -8.37462297045065 -213000 ekin = 1.9940661531065 | erot = 2.23834847729582 | epot = -12.6070376008835 | etot = -8.3746229704812 -214000 ekin = 1.98749971048336 | erot = 2.20579329600854 | epot = -12.567915976973 | etot = -8.3746229704811 -215000 ekin = 1.96823269345716 | erot = 2.16512069835608 | epot = -12.5079763622602 | etot = -8.37462297044691 -216000 ekin = 1.93645036858786 | erot = 2.11663233289595 | epot = -12.4277056718667 | etot = -8.37462297038284 -217000 ekin = 1.89249565101132 | erot = 2.06105227365551 | epot = -12.3281708949564 | etot = -8.37462297028959 -218000 ekin = 1.83696296100964 | erot = 1.99944931813356 | epot = -12.2110352493004 | etot = -8.3746229701572 -219000 ekin = 1.770879972 | erot = 1.93321768349748 | epot = -12.0787206254578 | etot = -8.37462296996032 -220000 ekin = 1.69598414200828 | erot = 1.86416918368603 | epot = -11.934776295355 | etot = -8.37462296966072 -221000 ekin = 1.61504938765098 | erot = 1.79472971030249 | epot = -11.7844020671756 | etot = -8.37462296922216 -222000 ekin = 1.53214607792005 | erot = 1.72813764736983 | epot = -11.6349066939257 | etot = -8.37462296863582 -223000 ekin = 1.45266240883154 | erot = 1.66846349300121 | epot = -11.4957488697767 | etot = -8.37462296794391 -224000 ekin = 1.3829329245014 | erot = 1.62027927221262 | epot = -11.3778351639602 | etot = -8.37462296724621 -225000 ekin = 1.32944348952769 | erot = 1.58793473617142 | epot = -11.2920011923817 | etot = -8.37462296668256 -226000 ekin = 1.29777350141005 | erot = 1.57457480049508 | epot = -11.2469712682749 | etot = -8.37462296636975 -227000 ekin = 1.29158711545493 | erot = 1.58136206120122 | epot = -11.2475721430406 | etot = -8.37462296638443 -228000 ekin = 1.31199160550491 | erot = 1.60705168356049 | epot = -11.2936662557523 | etot = -8.37462296668691 -229000 ekin = 1.35720775781583 | erot = 1.64872427968762 | epot = -11.3805550048113 | etot = -8.37462296730786 -230000 ekin = 1.42320705813343 | erot = 1.70117239435478 | epot = -11.4990024205431 | etot = -8.37462296805492 -231000 ekin = 1.50467169677599 | erot = 1.75808746579081 | epot = -11.63738213137 | etot = -8.37462296880323 -232000 ekin = 1.59576180204811 | erot = 1.8134544621678 | epot = -11.783839233675 | etot = -8.3746229694591 -233000 ekin = 1.69077156764799 | erot = 1.86233770608594 | epot = -11.927732243706 | etot = -8.37462296997204 -234000 ekin = 1.78453671679941 | erot = 1.90129507954642 | epot = -12.0604547666796 | etot = -8.37462297033374 -235000 ekin = 1.87261122259007 | erot = 1.92842207171149 | epot = -12.1756562648647 | etot = -8.37462297056318 -236000 ekin = 1.95129507586088 | erot = 1.94312673772435 | epot = -12.2690447842759 | etot = -8.37462297069067 -237000 ekin = 2.01688127570926 | erot = 1.94587838549599 | epot = -12.3373826321093 | etot = -8.37462297090404 -238000 ekin = 2.06554471096663 | erot = 1.93754713481337 | epot = -12.3777148167611 | etot = -8.37462297098108 -239000 ekin = 2.09498833917125 | erot = 1.91896908743882 | epot = -12.3885803976064 | etot = -8.37462297099629 -240000 ekin = 2.10387887335877 | erot = 1.89114067893424 | epot = -12.3696425232252 | etot = -8.37462297093216 -241000 ekin = 2.09205058134759 | erot = 1.8552423277367 | epot = -12.321915879852 | etot = -8.37462297076774 -242000 ekin = 2.06070692356718 | erot = 1.81270484104083 | epot = -12.248034735093 | etot = -8.37462297048499 -243000 ekin = 2.01255526288376 | erot = 1.76529169809243 | epot = -12.1524699310585 | etot = -8.37462297008235 -244000 ekin = 1.95178746173538 | erot = 1.71512317980711 | epot = -12.041533611113 | etot = -8.37462296957053 -245000 ekin = 1.88387514784689 | erot = 1.66462101119848 | epot = -11.9231191280346 | etot = -8.37462296898926 -246000 ekin = 1.81512558267767 | erot = 1.61637080971481 | epot = -11.806119360792 | etot = -8.37462296839955 -247000 ekin = 1.75197548737588 | erot = 1.57289129038633 | epot = -11.6994897456372 | etot = -8.37462296787495 -248000 ekin = 1.70016015194924 | erot = 1.53636641743642 | epot = -11.6111495368734 | etot = -8.3746229674877 -249000 ekin = 1.6640439145432 | erot = 1.50839677555173 | epot = -11.547063657254 | etot = -8.3746229671591 -250000 ekin = 1.64635032469252 | erot = 1.48977166427928 | epot = -11.5107449561771 | etot = -8.37462296720534 -251000 ekin = 1.64670868822438 | erot = 1.48021150770255 | epot = -11.5015431633554 | etot = -8.37462296742851 -252000 ekin = 1.66264181464409 | erot = 1.47871062656292 | epot = -11.5159754089798 | etot = -8.3746229677728 -253000 ekin = 1.69027564040423 | erot = 1.48380069510004 | epot = -11.5486993036762 | etot = -8.37462296817197 -254000 ekin = 1.7250530129175 | erot = 1.49382397147215 | epot = -11.5934999529557 | etot = -8.37462296856602 -255000 ekin = 1.76239471231546 | erot = 1.50720813838016 | epot = -11.6442258196114 | etot = -8.37462296891583 -256000 ekin = 1.79816893498598 | erot = 1.5225925446976 | epot = -11.6953844488857 | etot = -8.37462296920214 -257000 ekin = 1.82895095239721 | erot = 1.5388780186388 | epot = -11.7424519404555 | etot = -8.37462296941948 -258000 ekin = 1.85212386739591 | erot = 1.55528591409769 | epot = -11.7820327510622 | etot = -8.37462296956863 -259000 ekin = 1.86588413888244 | erot = 1.57137656836542 | epot = -11.8118836768989 | etot = -8.37462296965109 -260000 ekin = 1.86922537289895 | erot = 1.58707491263374 | epot = -11.8309232551855 | etot = -8.37462296965279 -261000 ekin = 1.86194745777981 | erot = 1.60277606186329 | epot = -11.8393464893229 | etot = -8.37462296967978 -262000 ekin = 1.84441202421319 | erot = 1.61874454524327 | epot = -11.8377795390076 | etot = -8.37462296955112 -263000 ekin = 1.81775632997628 | erot = 1.63584439963888 | epot = -11.8282236989394 | etot = -8.37462296932421 -264000 ekin = 1.78414336143469 | erot = 1.65581672859378 | epot = -11.8145830590338 | etot = -8.37462296900532 -265000 ekin = 1.74659811333676 | erot = 1.68088156362759 | epot = -11.8021026455962 | etot = -8.37462296863181 -266000 ekin = 1.70875551588599 | erot = 1.7133238753805 | epot = -11.7967023595409 | etot = -8.37462296827444 -267000 ekin = 1.67443624978586 | erot = 1.75501089284454 | epot = -11.8040701106185 | etot = -8.37462296798813 -268000 ekin = 1.64712713207532 | erot = 1.80695733277643 | epot = -11.8287074326929 | etot = -8.37462296784112 -269000 ekin = 1.6294902114269 | erot = 1.8688326756716 | epot = -11.8729458549709 | etot = -8.37462296787235 -270000 ekin = 1.62285159922476 | erot = 1.93872810894267 | epot = -11.9362026762885 | etot = -8.37462296812108 -271000 ekin = 1.62688631043752 | erot = 2.01317767222032 | epot = -12.0146869512058 | etot = -8.37462296854792 -272000 ekin = 1.63981668010417 | erot = 2.08746423747645 | epot = -12.101903886666 | etot = -8.37462296908541 -273000 ekin = 1.65880091169025 | erot = 2.15626799363775 | epot = -12.1896918749694 | etot = -8.37462296964141 -274000 ekin = 1.68050753849916 | erot = 2.21448722130891 | epot = -12.2696177299301 | etot = -8.37462297012202 -275000 ekin = 1.70172643739795 | erot = 2.25805265702223 | epot = -12.3344020648721 | etot = -8.37462297045196 -276000 ekin = 1.71987527696163 | erot = 2.28456562448947 | epot = -12.3790638720394 | etot = -8.37462297058833 -277000 ekin = 1.73331269261594 | erot = 2.2936490566384 | epot = -12.4015847197774 | etot = -8.37462297052306 -278000 ekin = 1.74143735013745 | erot = 2.28698125838951 | epot = -12.4030415787994 | etot = -8.3746229702724 -279000 ekin = 1.74460802870593 | erot = 2.26806682992324 | epot = -12.3872978285229 | etot = -8.37462296989376 -280000 ekin = 1.74394008412442 | erot = 2.2417131405199 | epot = -12.3602761940829 | etot = -8.37462296943857 -281000 ekin = 1.74088698058179 | erot = 2.21312908436347 | epot = -12.3286390340534 | etot = -8.37462296910814 -282000 ekin = 1.73669656458705 | erot = 2.1870420444962 | epot = -12.298361577878 | etot = -8.3746229687948 -283000 ekin = 1.73229007371595 | erot = 2.16744679622899 | epot = -12.2743598385786 | etot = -8.37462296863364 -284000 ekin = 1.72792109204532 | erot = 2.15675164213796 | epot = -12.2592957028516 | etot = -8.37462296866828 -285000 ekin = 1.72297480902855 | erot = 2.15537559427342 | epot = -12.2529733722 | etot = -8.37462296889804 -286000 ekin = 1.71598432453032 | erot = 2.16179000838427 | epot = -12.2523973021715 | etot = -8.37462296925687 -287000 ekin = 1.7049852422032 | erot = 2.17315503013756 | epot = -12.2527632419521 | etot = -8.37462296961137 -288000 ekin = 1.68823578051936 | erot = 2.18649203663189 | epot = -12.2493507869531 | etot = -8.37462296980184 -289000 ekin = 1.66510970376205 | erot = 2.19999055777972 | epot = -12.2397232312613 | etot = -8.37462296971956 -290000 ekin = 1.63674302037981 | erot = 2.2138125269939 | epot = -12.2251785167482 | etot = -8.37462296937453 -291000 ekin = 1.60601874197418 | erot = 2.22992661048372 | epot = -12.210568321354 | etot = -8.37462296889611 -292000 ekin = 1.57682389343772 | erot = 2.25107800691132 | epot = -12.202524868782 | etot = -8.37462296843301 -293000 ekin = 1.55301992418702 | erot = 2.27950943304652 | epot = -12.2071523254134 | etot = -8.37462296817987 -294000 ekin = 1.53731454048192 | erot = 2.31583078837931 | epot = -12.2277682970271 | etot = -8.37462296816589 -295000 ekin = 1.53083265562522 | erot = 2.35873605655334 | epot = -12.2641916805469 | etot = -8.3746229683683 -296000 ekin = 1.53318706455254 | erot = 2.40528084679105 | epot = -12.3130908800621 | etot = -8.37462296871854 -297000 ekin = 1.54281493583633 | erot = 2.45151931863516 | epot = -12.3689572236286 | etot = -8.3746229691571 -298000 ekin = 1.55733608765137 | erot = 2.49306411732002 | epot = -12.4250231746884 | etot = -8.37462296971699 -299000 ekin = 1.57407386288273 | erot = 2.52498633848825 | epot = -12.4736831715342 | etot = -8.37462297016317 -300000 ekin = 1.59001535760035 | erot = 2.54349315182925 | epot = -12.5081314800019 | etot = -8.37462297057228 -301000 ekin = 1.60189886822646 | erot = 2.54585083166253 | epot = -12.522372670814 | etot = -8.37462297092498 -302000 ekin = 1.60620251585633 | erot = 2.53039812867706 | epot = -12.5112236158412 | etot = -8.3746229713078 -303000 ekin = 1.59914065240609 | erot = 2.49598280993848 | epot = -12.4697464340454 | etot = -8.37462297170085 -304000 ekin = 1.57679795693774 | erot = 2.44177332378576 | epot = -12.3931942527979 | etot = -8.37462297207441 -305000 ekin = 1.5357430437406 | erot = 2.36761905414257 | epot = -12.2779850699661 | etot = -8.37462297208297 -306000 ekin = 1.47392866559623 | erot = 2.27453104047954 | epot = -12.1230826782582 | etot = -8.37462297218248 -307000 ekin = 1.39050823398579 | erot = 2.16376504506936 | epot = -11.9288962509199 | etot = -8.37462297186479 -308000 ekin = 1.28961522980587 | erot = 2.03977667258414 | epot = -11.704014870663 | etot = -8.37462296827299 -309000 ekin = 1.05782937493726 | erot = 1.83361716570663 | epot = -11.2660695010504 | etot = -8.37462296040654 -310000 ekin = 1.14450415449027 | erot = 1.58483272602461 | epot = -11.1039598386918 | etot = -8.37462295817693 -311000 ekin = 1.41922601312499 | erot = 1.45460499880737 | epot = -11.2484540448424 | etot = -8.37462303291008 -312000 ekin = 1.45261330232172 | erot = 1.37611906651663 | epot = -11.2033554015522 | etot = -8.37462303271387 -313000 ekin = 1.47884377174092 | erot = 1.31854286229483 | epot = -11.1720096664212 | etot = -8.37462303238549 -314000 ekin = 1.49756299811569 | erot = 1.28320357876914 | epot = -11.1553896088946 | etot = -8.37462303200974 -315000 ekin = 1.5133255918795 | erot = 1.27043025389343 | epot = -11.1583788774962 | etot = -8.37462303172332 -316000 ekin = 1.53080061117965 | erot = 1.27925593275776 | epot = -11.1846795755422 | etot = -8.37462303160482 -317000 ekin = 1.55378721590818 | erot = 1.30719554367529 | epot = -11.2356057912731 | etot = -8.37462303168967 -318000 ekin = 1.58370434541022 | erot = 1.34913652060418 | epot = -11.3074638985375 | etot = -8.37462303252313 -319000 ekin = 1.61943484148194 | erot = 1.39801478359267 | epot = -11.3920726581923 | etot = -8.37462303311765 -320000 ekin = 1.65864783760463 | erot = 1.4469667045907 | epot = -11.4802375759964 | etot = -8.37462303380111 -321000 ekin = 1.69766983847277 | erot = 1.48920524279054 | epot = -11.5614981157279 | etot = -8.37462303446459 -322000 ekin = 1.73222385845994 | erot = 1.51888544570707 | epot = -11.6257323391487 | etot = -8.37462303498174 -323000 ekin = 1.75834700852269 | erot = 1.5320295663078 | epot = -11.6649996100692 | etot = -8.3746230352387 -324000 ekin = 1.77324650046275 | erot = 1.527325970295 | epot = -11.6751955059261 | etot = -8.37462303516836 -325000 ekin = 1.77583924216909 | erot = 1.50655389358412 | epot = -11.6570161705536 | etot = -8.37462303480044 -326000 ekin = 1.76682929376801 | erot = 1.4743692828387 | epot = -11.6158216107552 | etot = -8.37462303414854 -327000 ekin = 1.74834602231056 | erot = 1.43794367202714 | epot = -11.5609127276985 | etot = -8.37462303336079 -328000 ekin = 1.72331109821159 | erot = 1.4057861507968 | epot = -11.5037202815765 | etot = -8.37462303256808 -329000 ekin = 1.69488797673298 | erot = 1.38635580023326 | epot = -11.4558668088437 | etot = -8.37462303187749 -330000 ekin = 1.66566513334673 | erot = 1.38702252391911 | epot = -11.4273106886487 | etot = -8.37462303138284 -331000 ekin = 1.63732185166116 | erot = 1.41331220646656 | epot = -11.4252570892342 | etot = -8.37462303110653 -332000 ekin = 1.61073968003925 | erot = 1.46826665363495 | epot = -11.4536293647312 | etot = -8.37462303105704 -333000 ekin = 1.58605232106421 | erot = 1.55220559043142 | epot = -11.5128809427296 | etot = -8.374623031234 -334000 ekin = 1.56284415922255 | erot = 1.66255678080467 | epot = -11.6000239716181 | etot = -8.3746230315909 -335000 ekin = 1.54014240613746 | erot = 1.79443783502769 | epot = -11.7092032732466 | etot = -8.37462303208149 -336000 ekin = 1.5167045521654 | erot = 1.94117931563276 | epot = -11.8325069004476 | etot = -8.37462303264939 -337000 ekin = 1.49128277555466 | erot = 2.09492414345266 | epot = -11.9608299522427 | etot = -8.37462303323541 -338000 ekin = 1.46282625482966 | erot = 2.24735936520935 | epot = -12.0848086538225 | etot = -8.37462303378349 -339000 ekin = 1.43063896798238 | erot = 2.39044100153427 | epot = -12.1957030037644 | etot = -8.37462303424774 -340000 ekin = 1.39448012483961 | erot = 2.51702660359023 | epot = -12.286129763026 | etot = -8.37462303459616 -341000 ekin = 1.35460313822188 | erot = 2.62135284037471 | epot = -12.3505790134085 | etot = -8.37462303481193 -342000 ekin = 1.31173936862989 | erot = 2.6993354674974 | epot = -12.385697871018 | etot = -8.37462303489068 -343000 ekin = 1.26704159860185 | erot = 2.74871044551789 | epot = -12.390375078956 | etot = -8.3746230348363 -344000 ekin = 1.22200654509462 | erot = 2.76906107654609 | epot = -12.3656906562964 | etot = -8.3746230346557 -345000 ekin = 1.17839357225679 | erot = 2.76177689465574 | epot = -12.3147935012701 | etot = -8.37462303435761 -346000 ekin = 1.138147305603 | erot = 2.72996678569899 | epot = -12.2427371252559 | etot = -8.37462303395393 -347000 ekin = 1.10331757839138 | erot = 2.67831421954011 | epot = -12.1562548313951 | etot = -8.37462303346366 -348000 ekin = 1.07595787263665 | erot = 2.61283600667709 | epot = -12.0634169122315 | etot = -8.3746230329178 -349000 ekin = 1.05798147191731 | erot = 2.54050407789471 | epot = -11.9731085821735 | etot = -8.37462303236147 -350000 ekin = 1.05096760963782 | erot = 2.46871550808049 | epot = -11.8943061495698 | etot = -8.37462303185146 -351000 ekin = 1.05593437429307 | erot = 2.40463774698071 | epot = -11.835195152722 | etot = -8.37462303144819 -352000 ekin = 1.07311971186488 | erot = 2.35449555191725 | epot = -11.8022382949892 | etot = -8.37462303120707 -353000 ekin = 1.10182415540794 | erot = 2.32288867128265 | epot = -11.7993358578589 | etot = -8.37462303116831 -354000 ekin = 1.14036300464667 | erot = 2.31223409502419 | epot = -11.8272201310211 | etot = -8.37462303135019 -355000 ekin = 1.18615564007855 | erot = 2.32242185962048 | epot = -11.8832005314417 | etot = -8.37462303174267 -356000 ekin = 1.23595386569893 | erot = 2.3507632696423 | epot = -11.9613401676474 | etot = -8.37462303230619 -357000 ekin = 1.28618457758663 | erot = 2.39228504524971 | epot = -12.0530926558099 | etot = -8.37462303297352 -358000 ekin = 1.33335672484066 | erot = 2.44036693764212 | epot = -12.1483466961435 | etot = -8.37462303366069 -359000 ekin = 1.37446611423542 | erot = 2.48763760748948 | epot = -12.2367267560058 | etot = -8.37462303428087 -360000 ekin = 1.40733698540127 | erot = 2.52696891747079 | epot = -12.3089289376308 | etot = -8.37462303475878 -361000 ekin = 1.4308523011713 | erot = 2.55266032656708 | epot = -12.3581356626699 | etot = -8.37462303493157 -362000 ekin = 1.44498023419552 | erot = 2.56161192448358 | epot = -12.3812151936925 | etot = -8.37462303501344 -363000 ekin = 1.45080808015495 | erot = 2.55177253018961 | epot = -12.3772036452513 | etot = -8.37462303490678 -364000 ekin = 1.45046982069976 | erot = 2.52283864584236 | epot = -12.3479315011823 | etot = -8.37462303464013 -365000 ekin = 1.44693366152058 | erot = 2.47609933176612 | epot = -12.2976560275497 | etot = -8.37462303426302 -366000 ekin = 1.44366094468076 | erot = 2.41401126337553 | epot = -12.232295241893 | etot = -8.37462303383673 -367000 ekin = 1.44416618229235 | erot = 2.33969773429608 | epot = -12.1584869500119 | etot = -8.37462303342343 -368000 ekin = 1.45154164412146 | erot = 2.25648465084956 | epot = -12.0826493280447 | etot = -8.37462303307363 -369000 ekin = 1.46802482611129 | erot = 2.16757470029718 | epot = -12.0102225592253 | etot = -8.37462303281687 -370000 ekin = 1.49468484158027 | erot = 2.07591739972967 | epot = -11.9452252739683 | etot = -8.37462303265834 -371000 ekin = 1.53128479294168 | erot = 1.98426522628747 | epot = -11.8901730518125 | etot = -8.37462303258338 -372000 ekin = 1.57634160155693 | erot = 1.8953362606447 | epot = -11.8463008947683 | etot = -8.3746230325667 -373000 ekin = 1.62736107596798 | erot = 1.81196417168749 | epot = -11.8139482802385 | etot = -8.37462303258302 -374000 ekin = 1.68119274504331 | erot = 1.73713269144043 | epot = -11.7929484690969 | etot = -8.37462303261319 -375000 ekin = 1.73444043053021 | erot = 1.6738588433462 | epot = -11.7829223065197 | etot = -8.37462303264332 -376000 ekin = 1.78387586144104 | erot = 1.62497473906303 | epot = -11.7834736331736 | etot = -8.3746230326695 -377000 ekin = 1.82648186092067 | erot = 1.59275354369137 | epot = -11.7938584374905 | etot = -8.37462303287845 -378000 ekin = 1.85889028460924 | erot = 1.57838589666601 | epot = -11.8118992141862 | etot = -8.37462303291091 -379000 ekin = 1.87974734421496 | erot = 1.58231910072796 | epot = -11.836689477891 | etot = -8.37462303294807 -380000 ekin = 1.88876618248049 | erot = 1.60397852042792 | epot = -11.8673677359264 | etot = -8.37462303301795 -381000 ekin = 1.88634387025689 | erot = 1.64162253507626 | epot = -11.9025894384718 | etot = -8.37462303313868 -382000 ekin = 1.87329602400055 | erot = 1.69239968364273 | epot = -11.9403187409512 | etot = -8.37462303330791 -383000 ekin = 1.85067766912144 | erot = 1.75260724973921 | epot = -11.9779079523646 | etot = -8.37462303350392 -384000 ekin = 1.81972884480806 | erot = 1.81808771260978 | epot = -12.012439591111 | etot = -8.37462303369321 -385000 ekin = 1.78192764777056 | erot = 1.8846313378667 | epot = -12.0411820195031 | etot = -8.37462303386585 -386000 ekin = 1.73896117301595 | erot = 1.94830024178108 | epot = -12.0618844487812 | etot = -8.37462303398414 -387000 ekin = 1.69261703956643 | erot = 2.00550933075303 | epot = -12.0727494044575 | etot = -8.37462303413803 -388000 ekin = 1.64442362565025 | erot = 2.0529026228811 | epot = -12.0719492828224 | etot = -8.3746230342911 -389000 ekin = 1.59562809726278 | erot = 2.08769097010042 | epot = -12.0579421017184 | etot = -8.37462303435517 -390000 ekin = 1.5472725807875 | erot = 2.10804034821809 | epot = -12.0299359634129 | etot = -8.37462303440729 -391000 ekin = 1.5004266868921 | erot = 2.11301685840023 | epot = -11.9880665795734 | etot = -8.37462303428111 -392000 ekin = 1.45669956782618 | erot = 2.1035261208382 | epot = -11.9348487226024 | etot = -8.37462303393806 -393000 ekin = 1.41857599109023 | erot = 2.08263213471356 | epot = -11.8758311591984 | etot = -8.37462303339458 -394000 ekin = 1.38932612627842 | erot = 2.05528425943449 | epot = -11.8192334184613 | etot = -8.37462303274838 -395000 ekin = 1.37246101478418 | erot = 2.02739319427218 | epot = -11.7744772412151 | etot = -8.37462303215879 -396000 ekin = 1.37078907987889 | erot = 2.00445159240655 | epot = -11.7498637040821 | etot = -8.37462303179663 -397000 ekin = 1.38538853999933 | erot = 1.99011302537629 | epot = -11.7501245971573 | etot = -8.37462303178166 -398000 ekin = 1.41490531161691 | erot = 1.98519641778415 | epot = -11.7747247615395 | etot = -8.37462303213847 -399000 ekin = 1.45547085036333 | erot = 1.98743025594793 | epot = -11.8175241391056 | etot = -8.37462303279433 -400000 ekin = 1.50126526406653 | erot = 1.99196444869351 | epot = -11.8678527463725 | etot = -8.37462303361247 -401000 ekin = 1.54549713891542 | erot = 1.99242148352483 | epot = -11.912541656877 | etot = -8.37462303443675 -402000 ekin = 1.58148802753443 | erot = 1.98217540610616 | epot = -11.938286468762 | etot = -8.3746230351214 -403000 ekin = 1.60364407572841 | erot = 1.95563446459467 | epot = -11.933901575864 | etot = -8.37462303554094 -404000 ekin = 1.60823718231444 | erot = 1.90940860689033 | epot = -11.8922688248047 | etot = -8.37462303559992 -405000 ekin = 1.59393186875409 | erot = 1.84321418438545 | epot = -11.8117690883972 | etot = -8.37462303525767 -406000 ekin = 1.56197926550456 | erot = 1.76026394072076 | epot = -11.6968662407814 | etot = -8.3746230345561 -407000 ekin = 1.51595319782283 | erot = 1.66689496115242 | epot = -11.557471192596 | etot = -8.37462303362073 -408000 ekin = 1.46103089399037 | erot = 1.57144700034375 | epot = -11.4071009269549 | etot = -8.37462303262082 -409000 ekin = 1.40302353808212 | erot = 1.48274963104999 | epot = -11.2603962008451 | etot = -8.37462303171302 -410000 ekin = 1.34747963365306 | erot = 1.40871679572269 | epot = -11.1308194603667 | etot = -8.37462303099099 -411000 ekin = 1.24142842928015 | erot = 1.36765891027326 | epot = -10.9837103545926 | etot = -8.37462301503915 -412000 ekin = 1.07606206466648 | erot = 1.44463891803928 | epot = -10.8953239884245 | etot = -8.37462300571878 -413000 ekin = 1.04694922469659 | erot = 1.51102600613158 | epot = -10.9325982588146 | etot = -8.37462302798646 -414000 ekin = 1.03606467090415 | erot = 1.52895884328637 | epot = -10.939646542314 | etot = -8.37462302812346 -415000 ekin = 1.03698178422045 | erot = 1.56970634086026 | epot = -10.9813111534882 | etot = -8.37462302840751 -416000 ekin = 1.04842794421751 | erot = 1.63005774223117 | epot = -11.0531087152571 | etot = -8.37462302880839 -417000 ekin = 1.06841333535707 | erot = 1.7057177047907 | epot = -11.148754069442 | etot = -8.37462302929419 -418000 ekin = 1.09444701005145 | erot = 1.7915840530624 | epot = -11.2606540929521 | etot = -8.37462302983822 -419000 ekin = 1.12371544113113 | erot = 1.88200392342396 | epot = -11.380342394971 | etot = -8.37462303041592 -420000 ekin = 1.15322596863779 | erot = 1.97103956947869 | epot = -11.4988885691126 | etot = -8.37462303099611 -421000 ekin = 1.17996638670259 | erot = 2.05281125535568 | epot = -11.6074006735889 | etot = -8.3746230315306 -422000 ekin = 1.20115062981169 | erot = 2.12197272517875 | epot = -11.697746386944 | etot = -8.37462303195353 -423000 ekin = 1.21456879342772 | erot = 2.1742992460712 | epot = -11.7634910716968 | etot = -8.37462303219783 -424000 ekin = 1.21895541018824 | erot = 2.20725430505372 | epot = -11.8008327474647 | etot = -8.37462303222279 -425000 ekin = 1.21420953470763 | erot = 2.22030001430828 | epot = -11.8091325810578 | etot = -8.37462303204189 -426000 ekin = 1.20134505265836 | erot = 2.21476142814857 | epot = -11.7907295125136 | etot = -8.37462303170663 -427000 ekin = 1.18219319315433 | erot = 2.19340434236639 | epot = -11.750220566811 | etot = -8.37462303129028 -428000 ekin = 1.1589992194094 | erot = 2.15981652249787 | epot = -11.6934387727652 | etot = -8.37462303085794 -429000 ekin = 1.13415683500818 | erot = 2.11790831243045 | epot = -11.6266881762552 | etot = -8.37462302881656 -430000 ekin = 1.11403963820984 | erot = 2.07460238347215 | epot = -11.5632650504425 | etot = -8.3746230287605 -431000 ekin = 1.10124843427963 | erot = 2.03325324116058 | epot = -11.5091247042081 | etot = -8.37462302876791 -432000 ekin = 1.09509673682057 | erot = 1.99414694703559 | epot = -11.4638667126922 | etot = -8.37462302883607 -433000 ekin = 1.09463609314626 | erot = 1.95711348582254 | epot = -11.4263726079124 | etot = -8.37462302894363 -434000 ekin = 1.09809472012948 | erot = 1.92111283569859 | epot = -11.3938305852088 | etot = -8.37462302938068 -435000 ekin = 1.10341624338786 | erot = 1.8849214283033 | epot = -11.3629607010965 | etot = -8.37462302940532 -436000 ekin = 1.11020757162794 | erot = 1.84854231975911 | epot = -11.3333729208365 | etot = -8.37462302944944 -437000 ekin = 1.11803889537716 | erot = 1.811869025112 | epot = -11.3045309499975 | etot = -8.37462302950836 -438000 ekin = 1.12642172160203 | erot = 1.77470718111898 | epot = -11.2757519322947 | etot = -8.37462302957371 -439000 ekin = 1.13485148153839 | erot = 1.73686282079475 | epot = -11.2463373319665 | etot = -8.37462302963338 -440000 ekin = 1.14287335820531 | erot = 1.69826079507209 | epot = -11.2157571829496 | etot = -8.37462302967224 -441000 ekin = 1.15016795452965 | erot = 1.65908318343038 | epot = -11.1838741676301 | etot = -8.37462302967003 -442000 ekin = 1.15664284201438 | erot = 1.61992313518235 | epot = -11.1511890068204 | etot = -8.3746230296237 -443000 ekin = 1.16253418068965 | erot = 1.58179210099491 | epot = -11.1189493112069 | etot = -8.37462302952238 -444000 ekin = 1.16846798531214 | erot = 1.54614466613328 | epot = -11.0892356808146 | etot = -8.37462302936922 -445000 ekin = 1.1754682034657 | erot = 1.51479732960997 | epot = -11.064888562255 | etot = -8.37462302917931 -446000 ekin = 1.18488743024638 | erot = 1.48973802088241 | epot = -11.0492484801092 | etot = -8.37462302898043 -447000 ekin = 1.19824347153595 | erot = 1.4728428998055 | epot = -11.0457094001514 | etot = -8.37462302880998 -448000 ekin = 1.21696535091515 | erot = 1.46554765995542 | epot = -11.0571360395813 | etot = -8.3746230287107 -449000 ekin = 1.24207954598512 | erot = 1.46851271093811 | epot = -11.0852152856434 | etot = -8.37462302872015 -450000 ekin = 1.27389445230309 | erot = 1.48136016742249 | epot = -11.1298776485961 | etot = -8.37462302887047 -451000 ekin = 1.31179903842769 | erot = 1.50255470267703 | epot = -11.1889767701153 | etot = -8.37462302901055 -452000 ekin = 1.35460859520352 | erot = 1.52989164327147 | epot = -11.2591232679078 | etot = -8.37462302943281 -453000 ekin = 1.39989469250035 | erot = 1.55983588432727 | epot = -11.334353606767 | etot = -8.37462302993942 -454000 ekin = 1.44437957549523 | erot = 1.58822152329922 | epot = -11.4072241292528 | etot = -8.37462303045837 -455000 ekin = 1.4845601587809 | erot = 1.6110361600437 | epot = -11.4702193497289 | etot = -8.37462303090433 -456000 ekin = 1.51733329615193 | erot = 1.62510652435356 | epot = -11.5170628516963 | etot = -8.37462303119078 -457000 ekin = 1.54029245797498 | erot = 1.62854015385641 | epot = -11.5434556431066 | etot = -8.3746230312752 -458000 ekin = 1.5520978706264 | erot = 1.62122255615416 | epot = -11.5479434578272 | etot = -8.3746230310466 -459000 ekin = 1.55414659187651 | erot = 1.60571991112788 | epot = -11.5344895335874 | etot = -8.374623030583 -460000 ekin = 1.54960099436756 | erot = 1.58640018749771 | epot = -11.5106242118325 | etot = -8.37462302996718 -461000 ekin = 1.5427312422487 | erot = 1.5687225226635 | epot = -11.4860767942378 | etot = -8.37462302932561 -462000 ekin = 1.53795589449098 | erot = 1.55825929919566 | epot = -11.4708382224919 | etot = -8.3746230288053 -463000 ekin = 1.53875903308003 | erot = 1.55959299575772 | epot = -11.4729750573648 | etot = -8.37462302852709 -464000 ekin = 1.54682029511914 | erot = 1.5753418689491 | epot = -11.4967851926244 | etot = -8.37462302855616 -465000 ekin = 1.56162946502592 | erot = 1.60564212072992 | epot = -11.5418946146286 | etot = -8.3746230288728 -466000 ekin = 1.58070265304453 | erot = 1.64822662156104 | epot = -11.6035523039889 | etot = -8.37462302938336 -467000 ekin = 1.60035208027453 | erot = 1.69905719078982 | epot = -11.6740323010127 | etot = -8.37462302994838 -468000 ekin = 1.61673623107485 | erot = 1.75335443246717 | epot = -11.7447136939726 | etot = -8.3746230304306 -469000 ekin = 1.6268308500725 | erot = 1.80670922025587 | epot = -11.8081631010582 | etot = -8.37462303072985 -470000 ekin = 1.62907239972834 | erot = 1.85596584023993 | epot = -11.8596612707767 | etot = -8.37462303080845 -471000 ekin = 1.6235468737331 | erot = 1.8996612917067 | epot = -11.8978311961327 | etot = -8.37462303069291 -472000 ekin = 1.61170510379542 | erot = 1.93800410341002 | epot = -11.9243322376459 | etot = -8.37462303044043 -473000 ekin = 1.59590324450968 | erot = 1.97246730641929 | epot = -11.9429935810559 | etot = -8.37462303012697 -474000 ekin = 1.57886523181254 | erot = 2.00526149881397 | epot = -11.9587497604453 | etot = -8.37462302981875 -475000 ekin = 1.5631207157897 | erot = 2.03882982960363 | epot = -11.9765735749599 | etot = -8.37462302956653 -476000 ekin = 1.55063074695144 | erot = 2.07545668637113 | epot = -12.000710462713 | etot = -8.37462302939048 -477000 ekin = 1.54263588410843 | erot = 2.11704231172457 | epot = -12.0343012251353 | etot = -8.37462302930229 -478000 ekin = 1.53956151542 | erot = 2.16493101565339 | epot = -12.0791155603797 | etot = -8.37462302930633 -479000 ekin = 1.54104337297934 | erot = 2.21977101927583 | epot = -12.1354374216603 | etot = -8.37462302940509 -480000 ekin = 1.54600976096943 | erot = 2.28138261400339 | epot = -12.2020154045693 | etot = -8.37462302959645 -481000 ekin = 1.55280606024705 | erot = 2.34867771788968 | epot = -12.276106808004 | etot = -8.37462302986726 -482000 ekin = 1.55937339634668 | erot = 2.41971772771286 | epot = -12.3537141542443 | etot = -8.37462303018471 -483000 ekin = 1.56350104452631 | erot = 2.49198464322841 | epot = -12.4301087182512 | etot = -8.37462303049648 -484000 ekin = 1.56314467772404 | erot = 2.5628002628049 | epot = -12.5005679712778 | etot = -8.37462303074887 -485000 ekin = 1.556770991892 | erot = 2.62990187864868 | epot = -12.5612959014248 | etot = -8.37462303088411 -486000 ekin = 1.54362230241326 | erot = 2.69196691951159 | epot = -12.6102122528178 | etot = -8.37462303089296 -487000 ekin = 1.52381043791502 | erot = 2.74866369544755 | epot = -12.6470971641617 | etot = -8.37462303079914 -488000 ekin = 1.4982285884388 | erot = 2.8004132279417 | epot = -12.673264847032 | etot = -8.37462303065147 -489000 ekin = 1.46832177710657 | erot = 2.84792010719116 | epot = -12.6908649148011 | etot = -8.37462303050336 -490000 ekin = 1.43580907600636 | erot = 2.89167668868161 | epot = -12.702108795082 | etot = -8.37462303039404 -491000 ekin = 1.40244626498215 | erot = 2.93162068130931 | epot = -12.7086899766309 | etot = -8.37462303033947 -492000 ekin = 1.36987596423187 | erot = 2.96703118868618 | epot = -12.7115301832525 | etot = -8.37462303033448 -493000 ekin = 1.33956200675514 | erot = 2.99664446239282 | epot = -12.7108294995104 | etot = -8.37462303036243 -494000 ekin = 1.3127681632094 | erot = 3.01889804551655 | epot = -12.7062892391336 | etot = -8.37462303040764 -495000 ekin = 1.29052832589674 | erot = 3.0321850552458 | epot = -12.6973364116069 | etot = -8.37462303046436 -496000 ekin = 1.27356858864352 | erot = 3.03502298577767 | epot = -12.6832146049608 | etot = -8.37462303053966 -497000 ekin = 1.26217859738907 | erot = 3.02610963123435 | epot = -12.6629112592685 | etot = -8.37462303064505 -498000 ekin = 1.25609176092381 | erot = 3.00437387242429 | epot = -12.6350886640707 | etot = -8.37462303072259 -499000 ekin = 1.2544843354408 | erot = 2.96925958209446 | epot = -12.598366948399 | etot = -8.37462303086377 -500000 ekin = 1.25592311954903 | erot = 2.92052794168189 | epot = -12.5510740922055 | etot = -8.37462303097461 -501000 ekin = 1.25866262015647 | erot = 2.8587785741333 | epot = -12.4920642252922 | etot = -8.37462303100237 -502000 ekin = 1.26101030104181 | erot = 2.78589367847505 | epot = -12.4215270104235 | etot = -8.37462303090669 -503000 ekin = 1.26168224098181 | erot = 2.7052568626583 | epot = -12.3415621343151 | etot = -8.37462303067498 -504000 ekin = 1.26006875272996 | erot = 2.62162663921943 | epot = -12.2563184222849 | etot = -8.37462303033546 -505000 ekin = 1.2563523063421 | erot = 2.54066101850803 | epot = -12.1716363547703 | etot = -8.37462302992017 -506000 ekin = 1.25147361583197 | erot = 2.46829686832148 | epot = -12.0943935136481 | etot = -8.37462302949467 -507000 ekin = 1.24695832252193 | erot = 2.40991559866156 | epot = -12.0314969503137 | etot = -8.37462302913025 -508000 ekin = 1.24460011261683 | erot = 2.3694758893424 | epot = -11.9886990309695 | etot = -8.37462302901031 -509000 ekin = 1.24584437164862 | erot = 2.34837731731248 | epot = -11.9688447179565 | etot = -8.37462302899536 -510000 ekin = 1.25172041123396 | erot = 2.34550382347595 | epot = -11.9718472639374 | etot = -8.37462302922752 -511000 ekin = 1.26248317250748 | erot = 2.35680066398032 | epot = -11.9939068661986 | etot = -8.37462302971083 -512000 ekin = 1.27739486770219 | erot = 2.37529788848956 | epot = -12.0273157865877 | etot = -8.37462303039595 -513000 ekin = 1.29481021505025 | erot = 2.39185405428493 | epot = -12.061287300512 | etot = -8.37462303117683 -514000 ekin = 1.31250889880472 | erot = 2.39651406027405 | epot = -12.083645990976 | etot = -8.37462303189726 -515000 ekin = 1.32825052581643 | erot = 2.38037057726039 | epot = -12.0832441354532 | etot = -8.37462303237634 -516000 ekin = 1.3404583142908 | erot = 2.3376026799452 | epot = -12.0526840266952 | etot = -8.37462303245918 -517000 ekin = 1.34883924084281 | erot = 2.2671315544432 | epot = -11.9905938273649 | etot = -8.37462303207885 -518000 ekin = 1.3546855068379 | erot = 2.17326127006699 | epot = -11.9025698082024 | etot = -8.37462303129752 -519000 ekin = 1.36067339624163 | erot = 2.06494828515272 | epot = -11.8002447116846 | etot = -8.37462303029026 -520000 ekin = 1.3701858282257 | erot = 1.95390329836254 | epot = -11.6987121558679 | etot = -8.37462302927969 -521000 ekin = 1.38639579380324 | erot = 1.85221057841152 | epot = -11.6132294006765 | etot = -8.37462302846172 -522000 ekin = 1.41141432490604 | erot = 1.77022445533572 | epot = -11.5562618082014 | etot = -8.37462302795968 -523000 ekin = 1.44572356453452 | erot = 1.71520045870416 | epot = -11.5355470510568 | etot = -8.37462302781811 -524000 ekin = 1.48798145409766 | erot = 1.6907300831751 | epot = -11.5533345652892 | etot = -8.37462302801646 -525000 ekin = 1.53517683781733 | erot = 1.69680296063377 | epot = -11.6066028269462 | etot = -8.3746230284951 -526000 ekin = 1.5830490011928 | erot = 1.7302550947518 | epot = -11.68792712512 | etot = -8.37462302917537 -527000 ekin = 1.62665879649449 | erot = 1.78540941263951 | epot = -11.7866912391066 | etot = -8.37462302997259 -528000 ekin = 1.66100783108942 | erot = 1.85480654803319 | epot = -11.8904374099231 | etot = -8.3746230308005 -529000 ekin = 1.68163863412941 | erot = 1.93001159413322 | epot = -11.9862732598311 | etot = -8.37462303156848 -530000 ekin = 1.68518623027426 | erot = 2.00252460865602 | epot = -12.0623338711119 | etot = -8.37462303218164 -531000 ekin = 1.6698605968592 | erot = 2.06478669655893 | epot = -12.1092703259684 | etot = -8.37462303255032 -532000 ekin = 1.63581226896465 | erot = 2.11116679184506 | epot = -12.1216020934215 | etot = -8.37462303261175 -533000 ekin = 1.58529617178035 | erot = 2.13870511838749 | epot = -12.0986243225214 | etot = -8.37462303235352 -534000 ekin = 1.52254564095872 | erot = 2.14737698822834 | epot = -12.0445456610118 | etot = -8.37462303182473 -535000 ekin = 1.45332420577088 | erot = 2.13977370493898 | epot = -11.9677209418336 | etot = -8.37462303112378 -536000 ekin = 1.3842169101196 | erot = 2.12031314070402 | epot = -11.8791530811934 | etot = -8.37462303036976 -537000 ekin = 1.32180342899991 | erot = 2.09425520394401 | epot = -11.7906816626149 | etot = -8.374623029671 -538000 ekin = 1.27187743420623 | erot = 2.06681107588936 | epot = -11.7133115392009 | etot = -8.37462302910533 -539000 ekin = 1.23883846279566 | erot = 2.04251647933663 | epot = -11.6559779708489 | etot = -8.37462302871661 -540000 ekin = 1.22531302703427 | erot = 2.02488499742776 | epot = -11.624821052984 | etot = -8.37462302852195 -541000 ekin = 1.23199882291178 | erot = 2.01625749304625 | epot = -11.622879344481 | etot = -8.37462302852296 -542000 ekin = 1.25769219451191 | erot = 2.0177488049515 | epot = -11.6500640281741 | etot = -8.37462302871065 -543000 ekin = 1.29945731407226 | erot = 2.02924170402388 | epot = -11.703322047163 | etot = -8.37462302906682 -544000 ekin = 1.35291512122218 | erot = 2.0494489332704 | epot = -11.7769870840481 | etot = -8.37462302955557 -545000 ekin = 1.41265384122181 | erot = 2.07611668223509 | epot = -11.8633935535748 | etot = -8.37462303011794 -546000 ekin = 1.47277167575213 | erot = 2.10644216880822 | epot = -11.95383687523 | etot = -8.37462303066964 -547000 ekin = 1.52754093319551 | erot = 2.13770468829054 | epot = -12.0398686526006 | etot = -8.37462303111457 -548000 ekin = 1.57213155238866 | erot = 2.1679823717642 | epot = -12.1147369555217 | etot = -8.37462303136882 -549000 ekin = 1.60327488859432 | erot = 2.1967176749586 | epot = -12.1746155949407 | etot = -8.37462303138776 -550000 ekin = 1.61972434376739 | erot = 2.22489244333346 | epot = -12.2192398182829 | etot = -8.37462303118202 -551000 ekin = 1.62240013870558 | erot = 2.25470593135916 | epot = -12.2517291008786 | etot = -8.37462303081384 -552000 ekin = 1.61417495562477 | erot = 2.28884205646897 | epot = -12.2776400424735 | etot = -8.37462303037974 -553000 ekin = 1.59932782091898 | erot = 2.32954987377534 | epot = -12.3035007246831 | etot = -8.37462302998878 -554000 ekin = 1.58274599066884 | erot = 2.37778817612988 | epot = -12.33515719654 | etot = -8.37462302974128 -555000 ekin = 1.56899856385218 | erot = 2.43263226771529 | epot = -12.3762538612776 | etot = -8.37462302971009 -556000 ekin = 1.56145041157792 | erot = 2.49106505511368 | epot = -12.4271384966165 | etot = -8.37462302992488 -557000 ekin = 1.56197837218861 | erot = 2.54829507223281 | epot = -12.4848964746449 | etot = -8.37462303022351 -558000 ekin = 1.57029216551905 | erot = 2.59810209182053 | epot = -12.543017288208 | etot = -8.37462303086841 -559000 ekin = 1.58339818320946 | erot = 2.63367391511157 | epot = -12.5916951298582 | etot = -8.37462303153717 -560000 ekin = 1.59712770481158 | erot = 2.64904697988329 | epot = -12.6207977168071 | etot = -8.37462303211223 -561000 ekin = 1.60698123343126 | erot = 2.64009683894197 | epot = -12.6217011048625 | etot = -8.37462303248925 -562000 ekin = 1.60896027782199 | erot = 2.6053270012055 | epot = -12.588910311621 | etot = -8.37462303259352 -563000 ekin = 1.60023696633128 | erot = 2.54649193869402 | epot = -12.5213519373447 | etot = -8.37462303231943 -564000 ekin = 1.5795577467728 | erot = 2.46891092806127 | epot = -12.4230917066634 | etot = -8.37462303182932 -565000 ekin = 1.54734561566717 | erot = 2.38031455632009 | epot = -12.302283203096 | etot = -8.37462303110877 -566000 ekin = 1.50554468554437 | erot = 2.29049479450161 | epot = -12.170662510294 | etot = -8.37462303024802 -567000 ekin = 1.45732250665205 | erot = 2.21025028826172 | epot = -12.0421958242637 | etot = -8.37462302934997 -568000 ekin = 1.40671207380879 | erot = 2.15003703753068 | epot = -11.9313721398985 | etot = -8.37462302855905 -569000 ekin = 1.35794157949176 | erot = 2.11775595086852 | epot = -11.8503205583493 | etot = -8.37462302798902 -570000 ekin = 1.31523212119345 | erot = 2.11799693943043 | epot = -11.8078520883711 | etot = -8.37462302774722 -571000 ekin = 1.28243871604929 | erot = 2.15081941192883 | epot = -11.8078811559412 | etot = -8.37462302796304 -572000 ekin = 1.26220633019189 | erot = 2.21027034249732 | epot = -11.8470997013802 | etot = -8.37462302869097 -573000 ekin = 1.25525341535048 | erot = 2.28456705415199 | epot = -11.9144434992935 | etot = -8.374623029791 -574000 ekin = 1.2603025143389 | erot = 2.35813787035989 | epot = -11.9930634156819 | etot = -8.37462303098308 -575000 ekin = 1.27473215622932 | erot = 2.41511328226624 | epot = -12.064468470432 | etot = -8.37462303193646 -576000 ekin = 1.29562562245725 | erot = 2.44294920216337 | epot = -12.1131978571111 | etot = -8.37462303249051 -577000 ekin = 1.32065634431921 | erot = 2.43438586779933 | epot = -12.1296652446954 | etot = -8.37462303257683 -578000 ekin = 1.34847271375288 | erot = 2.38804498568537 | epot = -12.1111407317135 | etot = -8.37462303227527 -579000 ekin = 1.3785964073131 | erot = 2.30759327889104 | epot = -12.060812717933 | etot = -8.37462303172883 -580000 ekin = 1.41115339286351 | erot = 2.20016188411942 | epot = -11.9859383079383 | etot = -8.37462303095539 -581000 ekin = 1.44674776515178 | erot = 2.07475133368168 | epot = -11.8961221291756 | etot = -8.37462303034215 -582000 ekin = 1.48514821810449 | erot = 1.94050793884983 | epot = -11.8002791867467 | etot = -8.37462302979241 -583000 ekin = 1.52576266955587 | erot = 1.80603709651234 | epot = -11.7064227954085 | etot = -8.37462302934027 -584000 ekin = 1.56772288057569 | erot = 1.67887072897741 | epot = -11.6212166385576 | etot = -8.37462302900448 -585000 ekin = 1.60990333959 | erot = 1.56509115871817 | epot = -11.5496175271052 | etot = -8.37462302879703 -586000 ekin = 1.65096359832004 | erot = 1.46905708282314 | epot = -11.4946437098701 | etot = -8.37462302872697 -587000 ekin = 1.68940411634557 | erot = 1.39319741551297 | epot = -11.4572245606556 | etot = -8.37462302879701 -588000 ekin = 1.72364170525932 | erot = 1.33790137442975 | epot = -11.4361661086859 | etot = -8.37462302899679 -589000 ekin = 1.75212209151179 | erot = 1.30158756259632 | epot = -11.4283326833844 | etot = -8.37462302927627 -590000 ekin = 1.77348776905955 | erot = 1.2811198772539 | epot = -11.4292306759299 | etot = -8.37462302961642 -591000 ekin = 1.78679652583224 | erot = 1.27228388602406 | epot = -11.4337034417706 | etot = -8.37462302991428 -592000 ekin = 1.79174476961382 | erot = 1.27074179820008 | epot = -11.4371095979219 | etot = -8.37462303010797 -593000 ekin = 1.78882244318645 | erot = 1.27295060806005 | epot = -11.4363960813917 | etot = -8.3746230301452 -594000 ekin = 1.77931578999229 | erot = 1.27682752829965 | epot = -11.4307663483189 | etot = -8.374623030027 -595000 ekin = 1.76511936071279 | erot = 1.28196044220562 | epot = -11.4217028327175 | etot = -8.37462302979909 -596000 ekin = 1.74839643259039 | erot = 1.28931412525829 | epot = -11.412333587381 | etot = -8.37462302953232 -597000 ekin = 1.73114837529092 | erot = 1.30076368908019 | epot = -11.4065350936671 | etot = -8.37462302929599 -598000 ekin = 1.71482586357245 | erot = 1.31808503745075 | epot = -11.4075339301725 | etot = -8.37462302914929 -599000 ekin = 1.70035612855445 | erot = 1.34256499055983 | epot = -11.4175441481819 | etot = -8.37462302906765 -600000 ekin = 1.68813838896107 | erot = 1.3751840399633 | epot = -11.4379454579702 | etot = -8.3746230290458 -601000 ekin = 1.67802155271563 | erot = 1.41656361607904 | epot = -11.469208197918 | etot = -8.37462302912332 -602000 ekin = 1.66952241262379 | erot = 1.46664302734519 | epot = -11.5107884691324 | etot = -8.37462302916341 -603000 ekin = 1.66207455080118 | erot = 1.52486246590567 | epot = -11.5615600459991 | etot = -8.37462302929223 -604000 ekin = 1.65429274424489 | erot = 1.590907167262 | epot = -11.6198229408988 | etot = -8.37462302939193 -605000 ekin = 1.64513458460594 | erot = 1.66451963176674 | epot = -11.6842772458416 | etot = -8.37462302946896 -606000 ekin = 1.63397297141739 | erot = 1.74533329764429 | epot = -11.7539292986215 | etot = -8.3746230295598 -607000 ekin = 1.62046446185725 | erot = 1.83246852419075 | epot = -11.8275560158114 | etot = -8.37462302976337 -608000 ekin = 1.60415138615021 | erot = 1.92384516554816 | epot = -11.9026195817845 | etot = -8.37462303008612 -609000 ekin = 1.58416607277142 | erot = 2.01562004721302 | epot = -11.9744091506944 | etot = -8.37462303070997 -610000 ekin = 1.55892234884514 | erot = 2.10126039812593 | epot = -12.0348057783745 | etot = -8.37462303140347 -611000 ekin = 1.52586403282323 | erot = 2.17351542350352 | epot = -12.0740024883755 | etot = -8.37462303204871 -612000 ekin = 1.48252796781533 | erot = 2.22604744671485 | epot = -12.0831984469306 | etot = -8.3746230324004 -613000 ekin = 1.42777710478014 | erot = 2.25549715886485 | epot = -12.0578972959114 | etot = -8.37462303226644 -614000 ekin = 1.36284302676326 | erot = 2.26309761368209 | epot = -12.0005636720647 | etot = -8.37462303161936 -615000 ekin = 1.29166682111759 | erot = 2.25472033316523 | epot = -11.9210101848976 | etot = -8.37462303061482 -616000 ekin = 1.22033159945968 | erot = 2.23929049960007 | epot = -11.8342451285656 | etot = -8.37462302950586 -617000 ekin = 1.155853130132 | erot = 2.22643765863302 | epot = -11.7569138172927 | etot = -8.37462302852767 -618000 ekin = 1.10482633868832 | erot = 2.22445549379434 | epot = -11.7039048603104 | etot = -8.37462302782777 -619000 ekin = 1.07233800596013 | erot = 2.23915844396385 | epot = -11.6861194773936 | etot = -8.37462302746959 -620000 ekin = 1.06133969548986 | erot = 2.2735659826601 | epot = -11.709528705565 | etot = -8.374623027415 -621000 ekin = 1.07250328126414 | erot = 2.3282764043813 | epot = -11.7754027132592 | etot = -8.37462302761374 -622000 ekin = 1.10448299244928 | erot = 2.40202886261559 | epot = -11.8811348830575 | etot = -8.37462302799263 -623000 ekin = 1.15443583440785 | erot = 2.49214268563966 | epot = -12.0212015485471 | etot = -8.3746230284996 -624000 ekin = 1.21858504498439 | erot = 2.59479979276155 | epot = -12.1880078668501 | etot = -8.37462302910414 -625000 ekin = 1.29260009293194 | erot = 2.70513041487597 | epot = -12.372353537652 | etot = -8.37462302984404 -626000 ekin = 1.37166908701498 | erot = 2.81669294847561 | epot = -12.5629850662662 | etot = -8.37462303077563 -627000 ekin = 1.45036408326115 | erot = 2.92095656625724 | epot = -12.7459436814224 | etot = -8.37462303190404 -628000 ekin = 1.52265779658279 | erot = 3.00738157699178 | epot = -12.904662406668 | etot = -8.3746230330934 -629000 ekin = 1.58251554245327 | erot = 3.06484099788163 | epot = -13.0219795743839 | etot = -8.37462303404902 -630000 ekin = 1.62514418880813 | erot = 3.0844301442172 | epot = -13.0841973674672 | etot = -8.3746230344419 -631000 ekin = 1.64954255051964 | erot = 3.06336922299513 | epot = -13.0875348072771 | etot = -8.37462303376236 -632000 ekin = 1.65761419154604 | erot = 3.00573585956961 | epot = -13.0379730840977 | etot = -8.37462303298202 -633000 ekin = 1.65174795094001 | erot = 2.91965232775879 | epot = -12.9460233106106 | etot = -8.37462303191181 -634000 ekin = 1.63566753657993 | erot = 2.81604656740854 | epot = -12.8263371348704 | etot = -8.3746230308819 -635000 ekin = 1.61303222684045 | erot = 2.70552755469892 | epot = -12.6931828116458 | etot = -8.37462303010643 -636000 ekin = 1.58646965556035 | erot = 2.59633719497752 | epot = -12.557429880173 | etot = -8.37462302963513 -637000 ekin = 1.55730595136457 | erot = 2.49385627804151 | epot = -12.4257852588047 | etot = -8.37462302939862 -638000 ekin = 1.52584911625177 | erot = 2.40123459740419 | epot = -12.3017067429393 | etot = -8.37462302928338 -639000 ekin = 1.49192497641212 | erot = 2.32043250457117 | epot = -12.1869805101701 | etot = -8.37462302918681 -640000 ekin = 1.45541378442365 | erot = 2.25314232064333 | epot = -12.0831791341094 | etot = -8.37462302904238 -641000 ekin = 1.41664919926913 | erot = 2.2013514425384 | epot = -11.9926236706313 | etot = -8.37462302882371 -642000 ekin = 1.37663135857175 | erot = 2.16751840710212 | epot = -11.9187727942127 | etot = -8.37462302853879 -643000 ekin = 1.33719601643019 | erot = 2.15436138730341 | epot = -11.8661804319142 | etot = -8.37462302818063 -644000 ekin = 1.30095460066691 | erot = 2.16433354913778 | epot = -11.8399111777142 | etot = -8.37462302790954 -645000 ekin = 1.270090477408 | erot = 2.19964354153053 | epot = -11.8443570466463 | etot = -8.37462302770774 -646000 ekin = 1.24673444984115 | erot = 2.26154821905305 | epot = -11.882905696536 | etot = -8.37462302764184 -647000 ekin = 1.23265873216139 | erot = 2.34972644270081 | epot = -11.957008202641 | etot = -8.37462302777877 -648000 ekin = 1.22854704148065 | erot = 2.4614698466935 | epot = -12.0646399168488 | etot = -8.37462302867466 -649000 ekin = 1.23123438276362 | erot = 2.58918284110115 | epot = -12.1950402535038 | etot = -8.37462302963905 -650000 ekin = 1.23733747326776 | erot = 2.72274115030041 | epot = -12.3347016542746 | etot = -8.37462303070646 -651000 ekin = 1.2428991851099 | erot = 2.85114575375234 | epot = -12.4686679705902 | etot = -8.37462303172792 -652000 ekin = 1.24424620799516 | erot = 2.96370857038795 | epot = -12.5825778108466 | etot = -8.37462303246346 -653000 ekin = 1.23918232849174 | erot = 3.05217314602512 | epot = -12.665978507275 | etot = -8.37462303275814 -654000 ekin = 1.22772861476404 | erot = 3.11212236728113 | epot = -12.7144740146641 | etot = -8.37462303261892 -655000 ekin = 1.21201905899399 | erot = 3.1430384085145 | epot = -12.7296804997016 | etot = -8.3746230321931 -656000 ekin = 1.19543744328571 | erot = 3.14720435564434 | epot = -12.7172648305997 | etot = -8.37462303166968 -657000 ekin = 1.18149305106273 | erot = 3.12826014301188 | epot = -12.6843762252587 | etot = -8.3746230311841 -658000 ekin = 1.1729637952008 | erot = 3.09016086422205 | epot = -12.637747690211 | etot = -8.37462303078811 -659000 ekin = 1.17154758057481 | erot = 3.03675236921285 | epot = -12.582922980262 | etot = -8.37462303047435 -660000 ekin = 1.17794903027434 | erot = 2.97172379744642 | epot = -12.5242958579403 | etot = -8.37462303021955 -661000 ekin = 1.19217998580428 | erot = 2.898584368483 | epot = -12.4653873843035 | etot = -8.37462303001626 -662000 ekin = 1.21385724617977 | erot = 2.82043608357939 | epot = -12.4089163596458 | etot = -8.37462302988661 -663000 ekin = 1.24235148672456 | erot = 2.73948706946805 | epot = -12.3564615860731 | etot = -8.37462302988048 -664000 ekin = 1.27672733537829 | erot = 2.65640555000379 | epot = -12.3077559154376 | etot = -8.37462303005548 -665000 ekin = 1.31551337033088 | erot = 2.56977925409993 | epot = -12.2599156548662 | etot = -8.37462303043538 -666000 ekin = 1.35644708325355 | erot = 2.47610382427411 | epot = -12.2071739384913 | etot = -8.37462303096362 -667000 ekin = 1.39640549572063 | erot = 2.37072397309945 | epot = -12.1417525003041 | etot = -8.37462303148401 -668000 ekin = 1.43167926156826 | erot = 2.24978389246305 | epot = -12.0560861858199 | etot = -8.37462303178861 -669000 ekin = 1.45855421041211 | erot = 2.11253877406498 | epot = -11.9457160162009 | etot = -8.3746230317238 -670000 ekin = 1.47395086469066 | erot = 1.96284004635377 | epot = -11.8114139423251 | etot = -8.37462303128072 -671000 ekin = 1.47583917683627 | erot = 1.80887360748426 | epot = -11.6593358149123 | etot = -8.37462303059173 -672000 ekin = 1.46334042173682 | erot = 1.66127989926104 | epot = -11.4992433508357 | etot = -8.37462302983784 -673000 ekin = 1.43665130212456 | erot = 1.53074210398851 | epot = -11.3420164352631 | etot = -8.37462302915007 -674000 ekin = 1.3969614764121 | erot = 1.4261974886013 | epot = -11.1977819935891 | etot = -8.37462302857573 -675000 ekin = 1.34640262234333 | erot = 1.35413730294469 | epot = -11.075162953394 | etot = -8.374623028106 -676000 ekin = 1.28794616800361 | erot = 1.31873912036149 | epot = -10.9813083160869 | etot = -8.37462302772179 -677000 ekin = 1.22516961115493 | erot = 1.32230065786344 | epot = -10.9220932964405 | etot = -8.37462302742212 -678000 ekin = 1.16189722958226 | erot = 1.36556643966811 | epot = -10.9020866964801 | etot = -8.37462302722973 -679000 ekin = 1.10179124612785 | erot = 1.44777635008968 | epot = -10.9241906234036 | etot = -8.37462302718603 -680000 ekin = 1.04797419612216 | erot = 1.56642353037421 | epot = -10.989020753842 | etot = -8.37462302734565 -681000 ekin = 1.00272279864156 | erot = 1.71676662170538 | epot = -11.0941124481172 | etot = -8.37462302777029 -682000 ekin = 0.967238825856131 | erot = 1.89118238727218 | epot = -11.2330442416449 | etot = -8.37462302851656 -683000 ekin = 0.941511133160557 | erot = 2.07856636781375 | epot = -11.3947005305733 | etot = -8.37462302959899 -684000 ekin = 0.924337639173406 | erot = 2.26421473260397 | epot = -11.5631754027141 | etot = -8.37462303093677 -685000 ekin = 0.913629093908953 | erot = 2.43080490187915 | epot = -11.7190570280991 | etot = -8.374623032311 -686000 ekin = 0.907072709288486 | erot = 2.56090643971714 | epot = -11.8426021824021 | etot = -8.37462303339643 -687000 ekin = 0.90302797100111 | erot = 2.64065323918482 | epot = -11.9183042440787 | etot = -8.37462303389278 -688000 ekin = 0.901265997346506 | erot = 2.66315283566604 | epot = -11.9390418666993 | etot = -8.37462303368679 -689000 ekin = 0.903127291409659 | erot = 2.6298992064109 | epot = -11.9076495307323 | etot = -8.37462303291179 -690000 ekin = 0.911003410961509 | erot = 2.54949432632235 | epot = -11.8351207691362 | etot = -8.37462303185234 -691000 ekin = 0.92748229019841 | erot = 2.43458909333036 | epot = -11.7366944143129 | etot = -8.37462303078414 -692000 ekin = 0.954629968085355 | erot = 2.29871133595474 | epot = -11.6279643338871 | etot = -8.37462302984701 -693000 ekin = 0.993689842548604 | erot = 2.15457291081388 | epot = -11.522885782578 | etot = -8.37462302921553 -694000 ekin = 1.04477766676284 | erot = 2.01224824489119 | epot = -11.4316489404321 | etot = -8.37462302877804 -695000 ekin = 1.1071797256016 | erot = 1.87902519875878 | epot = -11.3608279528676 | etot = -8.37462302850724 -696000 ekin = 1.17962988094298 | erot = 1.7602163643183 | epot = -11.3144692736445 | etot = -8.37462302838319 -697000 ekin = 1.26034508067033 | erot = 1.65939331949904 | epot = -11.2943614285653 | etot = -8.37462302839596 -698000 ekin = 1.34700634148091 | erot = 1.57856058320639 | epot = -11.3001899532268 | etot = -8.37462302853948 -699000 ekin = 1.43673776972452 | erot = 1.51829388886829 | epot = -11.3296546873971 | etot = -8.37462302880429 -700000 ekin = 1.52614311404747 | erot = 1.47788597100111 | epot = -11.3786521142188 | etot = -8.37462302917021 -701000 ekin = 1.6111317099382 | erot = 1.45542937143787 | epot = -11.4411841111664 | etot = -8.3746230297903 -702000 ekin = 1.68654811959795 | erot = 1.4477483513988 | epot = -11.5089195013103 | etot = -8.37462303031359 -703000 ekin = 1.74804176728567 | erot = 1.45137774866531 | epot = -11.5740425467016 | etot = -8.37462303075061 -704000 ekin = 1.79223863051376 | erot = 1.46326677106852 | epot = -11.630128432593 | etot = -8.37462303101073 -705000 ekin = 1.81722742450214 | erot = 1.48152907261392 | epot = -11.6733795281517 | etot = -8.37462303103566 -706000 ekin = 1.8228271741102 | erot = 1.50598222607878 | epot = -11.7034324310172 | etot = -8.37462303082821 -707000 ekin = 1.81047570465383 | erot = 1.5382073629024 | epot = -11.723306098011 | etot = -8.37462303045475 -708000 ekin = 1.78276828494797 | erot = 1.58105495038591 | epot = -11.7384462653531 | etot = -8.37462303001919 -709000 ekin = 1.74282721670359 | erot = 1.6377975230453 | epot = -11.7552477693668 | etot = -8.37462302961787 -710000 ekin = 1.69374790021906 | erot = 1.71129566719983 | epot = -11.7796665967243 | etot = -8.37462302930543 -711000 ekin = 1.63830193399443 | erot = 1.80347448194969 | epot = -11.8163994450335 | etot = -8.37462302908935 -712000 ekin = 1.57892460631277 | erot = 1.91516553832439 | epot = -11.8687131735894 | etot = -8.37462302895224 -713000 ekin = 1.51786752129919 | erot = 2.04613993381988 | epot = -11.9386304840018 | etot = -8.37462302888273 -714000 ekin = 1.45734042325113 | erot = 2.1950944154759 | epot = -12.0270578676213 | etot = -8.37462302889423 -715000 ekin = 1.39951776248606 | erot = 2.35946536295234 | epot = -12.1336061544591 | etot = -8.37462302902072 -716000 ekin = 1.34639246829252 | erot = 2.53511986598358 | epot = -12.2561353635767 | etot = -8.37462302930059 -717000 ekin = 1.29955432270148 | erot = 2.71613012099447 | epot = -12.3903074734244 | etot = -8.37462302972844 -718000 ekin = 1.25989829927604 | erot = 2.89465680807183 | epot = -12.5291781377308 | etot = -8.37462303038297 -719000 ekin = 1.22750607429995 | erot = 3.06092665842784 | epot = -12.6630557638775 | etot = -8.37462303114967 -720000 ekin = 1.20188187066595 | erot = 3.2042500666598 | epot = -12.780754969265 | etot = -8.37462303193927 -721000 ekin = 1.18220717983362 | erot = 3.31414882433049 | epot = -12.8709790367814 | etot = -8.37462303261729 -722000 ekin = 1.16774608427129 | erot = 3.38185582435828 | epot = -12.9242249417181 | etot = -8.37462303308856 -723000 ekin = 1.15807318397653 | erot = 3.40183188750504 | epot = -12.934528104623 | etot = -8.37462303314145 -724000 ekin = 1.15381445068158 | erot = 3.3732106752267 | epot = -12.9016481586627 | etot = -8.37462303275442 -725000 ekin = 1.15678266077602 | erot = 3.30036671004676 | epot = -12.8317724028186 | etot = -8.37462303199587 -726000 ekin = 1.16961978298356 | erot = 3.19222682083442 | epot = -12.7364696348445 | etot = -8.37462303102651 -727000 ekin = 1.19513165181247 | erot = 3.06063268781617 | epot = -12.6303873696651 | etot = -8.37462303003647 -728000 ekin = 1.23552066624224 | erot = 2.91835949412842 | epot = -12.5285031895556 | etot = -8.37462302918494 -729000 ekin = 1.29175272909064 | erot = 2.77740116858302 | epot = -12.4437769262429 | etot = -8.37462302856926 -730000 ekin = 1.36319675322324 | erot = 2.64784734354088 | epot = -12.3856671249866 | etot = -8.37462302822252 -731000 ekin = 1.44757535461521 | erot = 2.53736869400637 | epot = -12.3595670767507 | etot = -8.37462302812908 -732000 ekin = 1.54119076309941 | erot = 2.45114849793358 | epot = -12.3669622892793 | etot = -8.37462302824629 -733000 ekin = 1.63933166940199 | erot = 2.39205275840727 | epot = -12.4060074563349 | etot = -8.3746230285256 -734000 ekin = 1.7367368434987 | erot = 2.36087235950094 | epot = -12.4722322319253 | etot = -8.37462302892567 -735000 ekin = 1.82801503458571 | erot = 2.35655963726094 | epot = -12.5591977012579 | etot = -8.37462302941129 -736000 ekin = 1.90799093496242 | erot = 2.37647912513258 | epot = -12.65909309004 | etot = -8.37462302994503 -737000 ekin = 1.97201607373966 | erot = 2.41675065086897 | epot = -12.7633897550843 | etot = -8.37462303047565 -738000 ekin = 2.0163011118576 | erot = 2.47274745432255 | epot = -12.8636715971191 | etot = -8.37462303093893 -739000 ekin = 2.03827941487092 | erot = 2.53972508206351 | epot = -12.9526275282046 | etot = -8.37462303127016 -740000 ekin = 2.03693425612864 | erot = 2.61344505993329 | epot = -13.0250023474896 | etot = -8.3746230314277 -741000 ekin = 2.01297029115351 | erot = 2.69059268985713 | epot = -13.078186012423 | etot = -8.37462303141236 -742000 ekin = 1.96872639115115 | erot = 2.76882566302664 | epot = -13.1121750854493 | etot = -8.37462303127147 -743000 ekin = 1.90780895371444 | erot = 2.8464241150657 | epot = -13.1288560998646 | etot = -8.37462303108442 -744000 ekin = 1.83452633952109 | erot = 2.92167512844415 | epot = -13.1308244989009 | etot = -8.37462303093568 -745000 ekin = 1.75327142724934 | erot = 2.99223326161678 | epot = -13.1201277197533 | etot = -8.37462303088722 -746000 ekin = 1.66800377362302 | erot = 3.05470990305799 | epot = -13.0973367076402 | etot = -8.37462303095923 -747000 ekin = 1.58193446041807 | erot = 3.10466510764443 | epot = -13.0612225991782 | etot = -8.3746230311157 -748000 ekin = 1.49744243756476 | erot = 3.13708170332873 | epot = -13.0091471722143 | etot = -8.37462303132081 -749000 ekin = 1.4161800860188 | erot = 3.14699639332326 | epot = -12.9377995108341 | etot = -8.37462303149206 -750000 ekin = 1.33927892445964 | erot = 3.13031955346188 | epot = -12.844221509496 | etot = -8.37462303157452 -751000 ekin = 1.26755716712032 | erot = 3.08449081841548 | epot = -12.7266710170776 | etot = -8.37462303154178 -752000 ekin = 1.20166403421553 | erot = 3.00876367724781 | epot = -12.5850507428603 | etot = -8.37462303139698 -753000 ekin = 1.1421467145975 | erot = 2.90415589317439 | epot = -12.4209256389321 | etot = -8.37462303116017 -754000 ekin = 1.08946987137478 | erot = 2.77319742895343 | epot = -12.2372903311803 | etot = -8.37462303085211 -755000 ekin = 1.04403390693448 | erot = 2.61963797728167 | epot = -12.0382949147024 | etot = -8.37462303048624 -756000 ekin = 1.00622473319038 | erot = 2.44820898510083 | epot = -11.8290567483599 | etot = -8.37462303006865 -757000 ekin = 0.976498427351097 | erot = 2.26449263382633 | epot = -11.6156140907515 | etot = -8.37462302957403 -758000 ekin = 0.955485081992649 | erot = 2.07490082913346 | epot = -11.4050089401852 | etot = -8.37462302905913 -759000 ekin = 0.943970421441939 | erot = 1.88597944059412 | epot = -11.2045728906054 | etot = -8.37462302856937 -760000 ekin = 0.942943189128097 | erot = 1.70391676484962 | epot = -11.0214829820803 | etot = -8.37462302810259 -761000 ekin = 0.953636819965619 | erot = 1.53434362883715 | epot = -10.8626034764914 | etot = -8.37462302768859 -762000 ekin = 0.977439463713794 | erot = 1.38197793547176 | epot = -10.7340404265378 | etot = -8.37462302735223 -763000 ekin = 1.01575214957308 | erot = 1.25038414093978 | epot = -10.640759317625 | etot = -8.37462302711214 -764000 ekin = 1.06980632715139 | erot = 1.14186552721093 | epot = -10.5862948813436 | etot = -8.37462302698131 -765000 ekin = 1.14045321590852 | erot = 1.05746802222168 | epot = -10.5725442650993 | etot = -8.37462302696907 -766000 ekin = 1.22794009365096 | erot = 0.997057737110112 | epot = -10.5996208578433 | etot = -8.37462302708222 -767000 ekin = 1.33169356854961 | erot = 0.959438204818381 | epot = -10.665754800692 | etot = -8.37462302732404 -768000 ekin = 1.45013707581634 | erot = 0.942489485935241 | epot = -10.7672495894441 | etot = -8.37462302769252 -769000 ekin = 1.58057826605171 | erot = 0.943330765761272 | epot = -10.8985320599891 | etot = -8.37462302817614 -770000 ekin = 1.71920830316226 | erot = 0.958522817508915 | epot = -11.0523541494205 | etot = -8.37462302874933 -771000 ekin = 1.86125297318927 | erot = 0.984329269145668 | epot = -11.2202052717047 | etot = -8.37462302936978 -772000 ekin = 2.00111996073642 | erot = 1.0170654758504 | epot = -11.3928084666644 | etot = -8.37462303007761 -773000 ekin = 2.13179679392591 | erot = 1.05343215414772 | epot = -11.559851978766 | etot = -8.37462303069234 -774000 ekin = 2.24724323873705 | erot = 1.09038833141976 | epot = -11.7122546013449 | etot = -8.37462303118812 -775000 ekin = 2.34263593747183 | erot = 1.12564496608008 | epot = -11.8429039350733 | etot = -8.37462303152139 -776000 ekin = 2.41469510966369 | erot = 1.15782091195961 | epot = -11.9471390533002 | etot = -8.3746230316769 -777000 ekin = 2.46195564508498 | erot = 1.1863859033034 | epot = -12.02296458006 | etot = -8.3746230316716 -778000 ekin = 2.48471522536146 | erot = 1.21145891744711 | epot = -12.0707971743601 | etot = -8.37462303155156 -779000 ekin = 2.48466047806842 | erot = 1.23352809684235 | epot = -12.0928116062876 | etot = -8.3746230313768 -780000 ekin = 2.46428568676977 | erot = 1.25319615838812 | epot = -12.0921048763547 | etot = -8.37462303119683 -781000 ekin = 2.42632307022355 | erot = 1.27107093312904 | epot = -12.0720170343796 | etot = -8.37462303102705 -782000 ekin = 2.37341747179009 | erot = 1.28787882377656 | epot = -12.0359193264081 | etot = -8.37462303084147 -783000 ekin = 2.30815170371706 | erot = 1.304765317757 | epot = -11.9875400520679 | etot = -8.37462303059383 -784000 ekin = 2.23331824904156 | erot = 1.32360971124616 | epot = -11.9315509905402 | etot = -8.37462303025248 -785000 ekin = 2.15217666716759 | erot = 1.34711489735263 | epot = -11.8739145943547 | etot = -8.37462302983446 -786000 ekin = 2.0684394078577 | erot = 1.37850506799186 | epot = -11.8215675052584 | etot = -8.37462302940886 -787000 ekin = 1.98588342004422 | erot = 1.42085370631073 | epot = -11.7813601554306 | etot = -8.37462302907569 -788000 ekin = 1.90769396723903 | erot = 1.47626814207206 | epot = -11.7585851382337 | etot = -8.37462302892266 -789000 ekin = 1.83580155857728 | erot = 1.54525606071479 | epot = -11.7556806482808 | etot = -8.37462302898877 -790000 ekin = 1.77050160314964 | erot = 1.62653131912037 | epot = -11.7716559515175 | etot = -8.37462302924745 -791000 ekin = 1.71053482190253 | erot = 1.71731536906538 | epot = -11.8024732205882 | etot = -8.3746230296203 -792000 ekin = 1.65360852455089 | erot = 1.81397519201844 | epot = -11.8422067465796 | etot = -8.37462303001029 -793000 ekin = 1.59715988493823 | erot = 1.91273671404273 | epot = -11.884519629315 | etot = -8.37462303033406 -794000 ekin = 1.5390946976666 | erot = 2.01023412206034 | epot = -11.9239518502811 | etot = -8.37462303055418 -795000 ekin = 1.47829524950012 | erot = 2.10382941021462 | epot = -11.95674769034 | etot = -8.3746230306253 -796000 ekin = 1.41481662089854 | erot = 2.1919429199428 | epot = -11.9813825714088 | etot = -8.37462303056747 -797000 ekin = 1.34981308249921 | erot = 2.27401207106052 | epot = -11.9984481839615 | etot = -8.37462303040181 -798000 ekin = 1.28529636430919 | erot = 2.35042093010511 | epot = -12.0103403245725 | etot = -8.37462303015818 -799000 ekin = 1.22381948474171 | erot = 2.42233570221676 | epot = -12.0207782168121 | etot = -8.37462302985366 -800000 ekin = 1.16822785386523 | erot = 2.49143438534316 | epot = -12.0342852688226 | etot = -8.37462302961421 -801000 ekin = 1.12099278642861 | erot = 2.55928816630386 | epot = -12.0549039821722 | etot = -8.37462302943968 -802000 ekin = 1.08396505814378 | erot = 2.62689447862849 | epot = -12.0854825661029 | etot = -8.37462302933066 -803000 ekin = 1.05841636960107 | erot = 2.69442631110392 | epot = -12.1274657101638 | etot = -8.37462302945883 -804000 ekin = 1.04426779801405 | erot = 2.76024770980817 | epot = -12.1791385376392 | etot = -8.37462302981701 -805000 ekin = 1.03995925233873 | erot = 2.8204625423412 | epot = -12.2350448251523 | etot = -8.3746230304724 -806000 ekin = 1.04249639914782 | erot = 2.868971630615 | epot = -12.2860910609795 | etot = -8.3746230312167 -807000 ekin = 1.04816653315837 | erot = 2.89850351396173 | epot = -12.3212930790676 | etot = -8.3746230319475 -808000 ekin = 1.05329972431644 | erot = 2.90189493045809 | epot = -12.3298176872629 | etot = -8.37462303248839 -809000 ekin = 1.05511003117154 | erot = 2.87378175152195 | epot = -12.3035148153863 | etot = -8.3746230326928 -810000 ekin = 1.05231348649709 | erot = 2.81208782293652 | epot = -12.2390243420017 | etot = -8.37462303256804 -811000 ekin = 1.04519713626923 | erot = 2.71854122751894 | epot = -12.1383613957977 | etot = -8.37462303200948 -812000 ekin = 1.03556509620897 | erot = 2.59875418167699 | epot = -12.0089423091019 | etot = -8.37462303121595 -813000 ekin = 1.02617370806852 | erot = 2.46123250524441 | epot = -11.8620292436574 | etot = -8.3746230303445 -814000 ekin = 1.01993499389794 | erot = 2.31562695725887 | epot = -11.7101849806859 | etot = -8.37462302952905 -815000 ekin = 1.01938989930336 | erot = 2.17131439138434 | epot = -11.5653273195399 | etot = -8.37462302885224 -816000 ekin = 1.02641070194331 | erot = 2.03643247729264 | epot = -11.4374662075828 | etot = -8.37462302834684 -817000 ekin = 1.04210163740977 | erot = 1.91741411147667 | epot = -11.3341387768999 | etot = -8.37462302801341 -818000 ekin = 1.06685452879859 | erot = 1.81892194067948 | epot = -11.2603994972644 | etot = -8.37462302778628 -819000 ekin = 1.10044073145699 | erot = 1.74396570048553 | epot = -11.2190294597244 | etot = -8.3746230277819 -820000 ekin = 1.14169134058264 | erot = 1.69367065616339 | epot = -11.209985024664 | etot = -8.37462302791799 -821000 ekin = 1.1887755211563 | erot = 1.66758281677124 | epot = -11.2309813661147 | etot = -8.37462302818712 -822000 ekin = 1.2392739420278 | erot = 1.66378494635131 | epot = -11.2776819169559 | etot = -8.37462302857678 -823000 ekin = 1.29027861043584 | erot = 1.67905219550485 | epot = -11.3439538348895 | etot = -8.37462302894885 -824000 ekin = 1.33894050069248 | erot = 1.70948347746399 | epot = -11.4230470076203 | etot = -8.37462302946383 -825000 ekin = 1.38220508273142 | erot = 1.75044253330681 | epot = -11.5072706460139 | etot = -8.37462302997571 -826000 ekin = 1.41710294910242 | erot = 1.79708475166815 | epot = -11.5888107311813 | etot = -8.37462303041076 -827000 ekin = 1.44127249564998 | erot = 1.84518129446667 | epot = -11.6610768208149 | etot = -8.37462303069827 -828000 ekin = 1.4533540911642 | erot = 1.89178230950345 | epot = -11.7197594314557 | etot = -8.37462303078804 -829000 ekin = 1.45330184509344 | erot = 1.93565038631292 | epot = -11.7635752620719 | etot = -8.37462303066558 -830000 ekin = 1.44253588753392 | erot = 1.9773267325445 | epot = -11.794485650436 | etot = -8.37462303035756 -831000 ekin = 1.42321719807599 | erot = 2.01836652049872 | epot = -11.8162067486423 | etot = -8.37462303006758 -832000 ekin = 1.39798324787167 | erot = 2.06093497422121 | epot = -11.8335412516767 | etot = -8.37462302958378 -833000 ekin = 1.37122558103646 | erot = 2.10801499212972 | epot = -11.8538636023317 | etot = -8.37462302916548 -834000 ekin = 1.34739157346164 | erot = 2.16168408583633 | epot = -11.8836986881947 | etot = -8.37462302889676 -835000 ekin = 1.3303315913847 | erot = 2.22243990039652 | epot = -11.9273945206118 | etot = -8.37462302883053 -836000 ekin = 1.32279692350135 | erot = 2.28888168436647 | epot = -11.9863016368478 | etot = -8.37462302898003 -837000 ekin = 1.32614569945851 | erot = 2.35776552714792 | epot = -12.0585342559248 | etot = -8.37462302931836 -838000 ekin = 1.3403008431335 | erot = 2.42442328377153 | epot = -12.1393471566855 | etot = -8.37462302978049 -839000 ekin = 1.36395770572615 | erot = 2.48350186340868 | epot = -12.2220825994075 | etot = -8.3746230302727 -840000 ekin = 1.39499323416485 | erot = 2.52993036126728 | epot = -12.2995466261227 | etot = -8.3746230306906 -841000 ekin = 1.4309851952446 | erot = 2.5599379691765 | epot = -12.3655461953669 | etot = -8.37462303094583 -842000 ekin = 1.46971603973797 | erot = 2.57185321601873 | epot = -12.4161922867525 | etot = -8.37462303099583 -843000 ekin = 1.50953312203309 | erot = 2.56639824287622 | epot = -12.4505543957692 | etot = -8.3746230308599 -844000 ekin = 1.54948222757155 | erot = 2.54631968024369 | epot = -12.4704249384284 | etot = -8.37462303061319 -845000 ekin = 1.58921446589176 | erot = 2.51544731879033 | epot = -12.4792848150393 | etot = -8.3746230303572 -846000 ekin = 1.62874660073068 | erot = 2.47751369443259 | epot = -12.4808833253435 | etot = -8.3746230301802 -847000 ekin = 1.66818957254644 | erot = 2.43516936578449 | epot = -12.4779819684573 | etot = -8.37462303012634 -848000 ekin = 1.70754173431239 | erot = 2.38953851005097 | epot = -12.4717032745479 | etot = -8.37462303018459 -849000 ekin = 1.74659403306287 | erot = 2.34043091651518 | epot = -12.4616479798784 | etot = -8.37462303030032 -850000 ekin = 1.784943458661 | erot = 2.28706007038119 | epot = -12.4466265594454 | etot = -8.37462303040326 -851000 ekin = 1.82207688727397 | erot = 2.22891420063638 | epot = -12.4256141183509 | etot = -8.3746230304405 -852000 ekin = 1.85747606626724 | erot = 2.16637383866683 | epot = -12.3984729353335 | etot = -8.37462303039944 -853000 ekin = 1.8907050121563 | erot = 2.10080168939146 | epot = -12.3661297318568 | etot = -8.37462303030907 -854000 ekin = 1.92146598579636 | erot = 2.03409194239022 | epot = -12.3301809584089 | etot = -8.37462303022237 -855000 ekin = 1.94963553788698 | erot = 1.96792069995479 | epot = -12.2921792680294 | etot = -8.37462303018758 -856000 ekin = 1.97530408452552 | erot = 1.9030603456988 | epot = -12.2529874604489 | etot = -8.37462303022458 -857000 ekin = 1.99898235174316 | erot = 1.83954776717268 | epot = -12.2131531489779 | etot = -8.37462303006203 -858000 ekin = 2.02148966893765 | erot = 1.77712472342805 | epot = -12.1732374225859 | etot = -8.3746230302202 -859000 ekin = 2.0433298481464 | erot = 1.71372610059789 | epot = -12.1316789790802 | etot = -8.37462303033591 -860000 ekin = 2.06530510863403 | erot = 1.64761266618196 | epot = -12.0875408051656 | etot = -8.37462303034964 -861000 ekin = 2.0884404752292 | erot = 1.57839130430766 | epot = -12.0414548097738 | etot = -8.37462303023699 -862000 ekin = 2.1137299687717 | erot = 1.50759861505461 | epot = -11.9959516138508 | etot = -8.37462303002449 -863000 ekin = 2.14175193679679 | erot = 1.43866072802211 | epot = -11.955035694609 | etot = -8.37462302979006 -864000 ekin = 2.17225364143903 | erot = 1.37614575517373 | epot = -11.9230224262489 | etot = -8.37462302963615 -865000 ekin = 2.20389689304711 | erot = 1.32450432847425 | epot = -11.9030242511598 | etot = -8.37462302963841 -866000 ekin = 2.23438769160888 | erot = 1.2868132807046 | epot = -11.8958240017868 | etot = -8.37462302947332 -867000 ekin = 2.26151301831202 | erot = 1.26501341500185 | epot = -11.9011494630726 | etot = -8.37462302975869 -868000 ekin = 2.28295312633628 | erot = 1.2587638566978 | epot = -11.9163400130106 | etot = -8.37462302997656 -869000 ekin = 2.29713139087659 | erot = 1.26636363803292 | epot = -11.9381180589563 | etot = -8.37462303004681 -870000 ekin = 2.30388454565862 | erot = 1.28638972776915 | epot = -11.9648973034159 | etot = -8.37462302998818 -871000 ekin = 2.30409365411982 | erot = 1.31787621263386 | epot = -11.9965928971117 | etot = -8.37462303035806 -872000 ekin = 2.2971245530625 | erot = 1.35930276714358 | epot = -12.0310503505621 | etot = -8.374623030356 -873000 ekin = 2.28274539316158 | erot = 1.40846954678764 | epot = -12.0658379700601 | etot = -8.37462303011093 -874000 ekin = 2.26320703627556 | erot = 1.46277950106351 | epot = -12.1006095675627 | etot = -8.37462303022364 -875000 ekin = 2.24001634728649 | erot = 1.51889022328738 | epot = -12.1335296008657 | etot = -8.37462303029184 -876000 ekin = 2.21430830467283 | erot = 1.57348199615675 | epot = -12.1624133311096 | etot = -8.37462303028 -877000 ekin = 2.1877784857404 | erot = 1.62389020161488 | epot = -12.1862917175065 | etot = -8.37462303015121 -878000 ekin = 2.1625289754819 | erot = 1.6683879309108 | epot = -12.2055399364508 | etot = -8.37462303005814 -879000 ekin = 2.1404475372224 | erot = 1.70571411560852 | epot = -12.2207846828268 | etot = -8.37462302999592 -880000 ekin = 2.12277471003043 | erot = 1.73469967121919 | epot = -12.2320974112781 | etot = -8.3746230300285 -881000 ekin = 2.10977467360334 | erot = 1.75399371448932 | epot = -12.2383914182805 | etot = -8.37462303018783 -882000 ekin = 2.10050164322574 | erot = 1.76187019273892 | epot = -12.2369948664133 | etot = -8.37462303044862 -883000 ekin = 2.09290867712842 | erot = 1.75649694685339 | epot = -12.2240286547005 | etot = -8.37462303071871 -884000 ekin = 2.08433703645374 | erot = 1.73671500456543 | epot = -12.1956750719303 | etot = -8.37462303091116 -885000 ekin = 2.07202901572893 | erot = 1.70282592067543 | epot = -12.1494779673638 | etot = -8.37462303095943 -886000 ekin = 2.05378411491612 | erot = 1.65660476471994 | epot = -12.0850119102728 | etot = -8.37462303063678 -887000 ekin = 2.02874297420968 | erot = 1.60297409541394 | epot = -12.0063400996961 | etot = -8.37462303007244 -888000 ekin = 1.99720256583015 | erot = 1.54912086824504 | epot = -11.9209464635359 | etot = -8.37462302946075 -889000 ekin = 1.95913963735646 | erot = 1.50198702369115 | epot = -11.8357496899733 | etot = -8.37462302892571 -890000 ekin = 1.91617614841857 | erot = 1.46746689325793 | epot = -11.7582660702142 | etot = -8.37462302853769 -891000 ekin = 1.87023137415914 | erot = 1.44931992810307 | epot = -11.694174330589 | etot = -8.37462302832678 -892000 ekin = 1.82316218734495 | erot = 1.44889048228693 | epot = -11.6466756979052 | etot = -8.37462302827332 -893000 ekin = 1.77672781685354 | erot = 1.46538080246141 | epot = -11.6167316476455 | etot = -8.37462302833054 -894000 ekin = 1.73267401007763 | erot = 1.49642015526295 | epot = -11.6037171937795 | etot = -8.37462302843888 -895000 ekin = 1.69287615444225 | erot = 1.53876375542746 | epot = -11.6062629384097 | etot = -8.37462302854004 -896000 ekin = 1.65946528810639 | erot = 1.58897281258665 | epot = -11.6230611292894 | etot = -8.37462302859635 -897000 ekin = 1.63484229162876 | erot = 1.6438981268176 | epot = -11.6533634470444 | etot = -8.37462302859803 -898000 ekin = 1.62150447331762 | erot = 1.70104293751666 | epot = -11.6971704394071 | etot = -8.37462302857283 -899000 ekin = 1.62168394145959 | erot = 1.75850368946139 | epot = -11.754810659493 | etot = -8.37462302857204 -900000 ekin = 1.63689346403945 | erot = 1.81470313448007 | epot = -11.8262196271643 | etot = -8.37462302864476 -901000 ekin = 1.66753387742408 | erot = 1.86808611524248 | epot = -11.9102430214849 | etot = -8.37462302881832 -902000 ekin = 1.71269692237813 | erot = 1.91693084842045 | epot = -12.004250799887 | etot = -8.37462302908846 -903000 ekin = 1.77021838507979 | erot = 1.95934050990446 | epot = -12.1041819244131 | etot = -8.3746230294289 -904000 ekin = 1.83694819296289 | erot = 1.99341312084154 | epot = -12.2049843435883 | etot = -8.37462302978385 -905000 ekin = 1.9091464165372 | erot = 2.01754527647649 | epot = -12.3013147231267 | etot = -8.37462303011296 -906000 ekin = 1.98289589688102 | erot = 2.03065122058477 | epot = -12.3881701478513 | etot = -8.37462303038555 -907000 ekin = 2.05443877923773 | erot = 2.03228127523297 | epot = -12.4613430850611 | etot = -8.37462303059044 -908000 ekin = 2.12038320005751 | erot = 2.02259637574793 | epot = -12.517602606539 | etot = -8.37462303073359 -909000 ekin = 2.17777472065268 | erot = 2.0022386877673 | epot = -12.5546364392491 | etot = -8.37462303082911 -910000 ekin = 2.224072313876 | erot = 1.97218459089613 | epot = -12.5708799356598 | etot = -8.37462303088767 -911000 ekin = 2.25709881230455 | erot = 1.93367043925146 | epot = -12.565392282463 | etot = -8.37462303090695 -912000 ekin = 2.27504055965601 | erot = 1.88824345124061 | epot = -12.5379070417664 | etot = -8.37462303086978 -913000 ekin = 2.27654326616559 | erot = 1.83792322947571 | epot = -12.4890895263916 | etot = -8.37462303075026 -914000 ekin = 2.26395838707148 | erot = 1.78540897804183 | epot = -12.4239903947887 | etot = -8.37462302967534 -915000 ekin = 2.24045468912107 | erot = 1.73372810068477 | epot = -12.3488058193239 | etot = -8.37462302951804 -916000 ekin = 2.2052037020211 | erot = 1.68615105196725 | epot = -12.2659777833015 | etot = -8.37462302931314 -917000 ekin = 2.15800582906313 | erot = 1.64606783756059 | epot = -12.1786966957282 | etot = -8.37462302910446 -918000 ekin = 2.09921834411482 | erot = 1.61647797759965 | epot = -12.0903193506455 | etot = -8.37462302893102 -919000 ekin = 2.02966476142753 | erot = 1.59954949779934 | epot = -12.003837288032 | etot = -8.37462302880514 -920000 ekin = 1.95065755949545 | erot = 1.59642144855526 | epot = -11.9217020368486 | etot = -8.3746230287979 -921000 ekin = 1.8636620065119 | erot = 1.60750866079873 | epot = -11.8457936959436 | etot = -8.37462302863302 -922000 ekin = 1.77152243885553 | erot = 1.6326358742145 | epot = -11.7787813414979 | etot = -8.37462302842789 -923000 ekin = 1.67869484033335 | erot = 1.67111175334568 | epot = -11.7244296218677 | etot = -8.37462302818867 -924000 ekin = 1.59024537021618 | erot = 1.72202288864633 | epot = -11.6868912868269 | etot = -8.37462302796443 -925000 ekin = 1.51123937037396 | erot = 1.78411652411014 | epot = -11.66997892231 | etot = -8.37462302782593 -926000 ekin = 1.44599317765102 | erot = 1.85554834407384 | epot = -11.6761645495492 | etot = -8.37462302782433 -927000 ekin = 1.3975255860158 | erot = 1.93370661235733 | epot = -11.7058552263351 | etot = -8.37462302796194 -928000 ekin = 1.36763823809981 | erot = 2.01538770681073 | epot = -11.757648972801 | etot = -8.37462302789043 -929000 ekin = 1.36100399984301 | erot = 2.09737818238472 | epot = -11.8330052106942 | etot = -8.37462302846646 -930000 ekin = 1.35523134970657 | erot = 2.17722433884007 | epot = -11.9070787109349 | etot = -8.37462302238826 -931000 ekin = 1.39431469299154 | erot = 2.25435620438549 | epot = -12.0232939189505 | etot = -8.3746230215735 -932000 ekin = 1.49280866704974 | erot = 2.3184793019413 | epot = -12.1859109889649 | etot = -8.37462301997383 -933000 ekin = 1.58533340946677 | erot = 2.3649000005838 | epot = -12.3248564302756 | etot = -8.37462302022508 -934000 ekin = 1.68690712098785 | erot = 2.39298221169113 | epot = -12.454512355317 | etot = -8.37462302263803 -935000 ekin = 1.78473836463815 | erot = 2.39676204061141 | epot = -12.5561234284576 | etot = -8.37462302320806 -936000 ekin = 1.86987725386781 | erot = 2.37258693733634 | epot = -12.6170872147135 | etot = -8.37462302350935 -937000 ekin = 1.937204526385 | erot = 2.32043568374788 | epot = -12.6322632336416 | etot = -8.37462302350868 -938000 ekin = 1.98385208909957 | erot = 2.24266190733964 | epot = -12.601137019664 | etot = -8.37462302322478 -939000 ekin = 2.00910923706028 | erot = 2.14379034932744 | epot = -12.5275226091205 | etot = -8.37462302273282 -940000 ekin = 2.01395507290237 | erot = 2.02993348653878 | epot = -12.418511581536 | etot = -8.37462302209487 -941000 ekin = 2.00103743452198 | erot = 1.90808629517571 | epot = -12.2837467510763 | etot = -8.37462302137856 -942000 ekin = 1.97419824310806 | erot = 1.78546116622394 | epot = -12.1342824299748 | etot = -8.37462302064285 -943000 ekin = 1.93808318009578 | erot = 1.66892069893601 | epot = -11.9816268989658 | etot = -8.374623019934 -944000 ekin = 1.89777663358767 | erot = 1.56456198515281 | epot = -11.8369616380301 | etot = -8.37462301928966 -945000 ekin = 1.85843605736174 | erot = 1.4774221417758 | epot = -11.710481217882 | etot = -8.37462301874449 -946000 ekin = 1.82491092897083 | erot = 1.4112458813209 | epot = -11.6107798286275 | etot = -8.37462301833582 -947000 ekin = 1.80134221883796 | erot = 1.36826076777356 | epot = -11.544226004715 | etot = -8.37462301810345 -948000 ekin = 1.79076227753707 | erot = 1.34894522657524 | epot = -11.5143305221957 | etot = -8.3746230180834 -949000 ekin = 1.79475359820372 | erot = 1.35184135985125 | epot = -11.5212179763474 | etot = -8.37462301829246 -950000 ekin = 1.8132620204913 | erot = 1.37352812801278 | epot = -11.561413167216 | etot = -8.37462301871191 -951000 ekin = 1.84466122228562 | erot = 1.40888082073478 | epot = -11.6281650623007 | etot = -8.37462301928027 -952000 ekin = 1.88610598517568 | erot = 1.4516699630585 | epot = -11.7123989681361 | etot = -8.37462301990191 -953000 ekin = 1.93415626208246 | erot = 1.49545802208011 | epot = -11.8042373044917 | etot = -8.37462302032914 -954000 ekin = 1.98570845874446 | erot = 1.53486140750064 | epot = -11.8951928870162 | etot = -8.37462302077108 -955000 ekin = 2.03763688299778 | erot = 1.56575119866885 | epot = -11.9780111026948 | etot = -8.37462302102819 -956000 ekin = 2.08752516850072 | erot = 1.5857642599195 | epot = -12.0479124495162 | etot = -8.37462302109594 -957000 ekin = 2.13388693710405 | erot = 1.59443657078815 | epot = -12.1029465288985 | etot = -8.3746230210063 -958000 ekin = 2.1760313487577 | erot = 1.59291217741278 | epot = -12.1435665469837 | etot = -8.37462302081326 -959000 ekin = 2.21381255039136 | erot = 1.58343493106434 | epot = -12.1718705020318 | etot = -8.37462302057609 -960000 ekin = 2.24735101957822 | erot = 1.56876603527177 | epot = -12.1907400751985 | etot = -8.37462302034849 -961000 ekin = 2.27678636585073 | erot = 1.55164507323466 | epot = -12.2030544592556 | etot = -8.37462302017018 -962000 ekin = 2.3020881327992 | erot = 1.53436606871683 | epot = -12.2110772215842 | etot = -8.37462302006822 -963000 ekin = 2.32292955590092 | erot = 1.51849868398314 | epot = -12.2160512599392 | etot = -8.37462302005519 -964000 ekin = 2.33862421267352 | erot = 1.50476151876502 | epot = -12.2180087515682 | etot = -8.37462302012963 -965000 ekin = 2.34813222213387 | erot = 1.49304783092225 | epot = -12.2158030733308 | etot = -8.37462302027465 -966000 ekin = 2.35015122853473 | erot = 1.48260237418268 | epot = -12.2073766231751 | etot = -8.37462302045767 -967000 ekin = 2.34330726066535 | erot = 1.47233774696567 | epot = -12.1902680282632 | etot = -8.37462302063221 -968000 ekin = 2.32644504715905 | erot = 1.461252126306 | epot = -12.1623201942097 | etot = -8.37462302074463 -969000 ekin = 2.29898771920217 | erot = 1.44887277461907 | epot = -12.1224835145665 | etot = -8.37462302074525 -970000 ekin = 2.26130276214763 | erot = 1.43562016619329 | epot = -12.0715459489416 | etot = -8.3746230206007 -971000 ekin = 2.21499063336692 | erot = 1.42298879008823 | epot = -12.0126024437593 | etot = -8.3746230203042 -972000 ekin = 2.1630375745204 | erot = 1.41348472406784 | epot = -11.9511453183741 | etot = -8.37462301978584 -973000 ekin = 2.10950969273614 | erot = 1.41039391551626 | epot = -11.8945266278621 | etot = -8.37462301960967 -974000 ekin = 2.05703199419682 | erot = 1.41732503873327 | epot = -11.8489800520898 | etot = -8.37462301915975 -975000 ekin = 2.01010390574629 | erot = 1.43732066922395 | epot = -11.8220475937266 | etot = -8.37462301875631 -976000 ekin = 1.97340114977227 | erot = 1.47261385396416 | epot = -11.8206380222158 | etot = -8.37462301847941 -977000 ekin = 1.95082006444186 | erot = 1.52416835984572 | epot = -11.8496114426898 | etot = -8.37462301840224 -978000 ekin = 1.94472832270481 | erot = 1.59131019459445 | epot = -11.9106615358762 | etot = -8.37462301857695 -979000 ekin = 1.95538713570929 | erot = 1.67153495870638 | epot = -12.001545113434 | etot = -8.37462301901835 -980000 ekin = 1.98067723864866 | erot = 1.76051368575627 | epot = -12.1158139441912 | etot = -8.37462301978627 -981000 ekin = 2.01579571924553 | erot = 1.8520731953935 | epot = -12.2424919352903 | etot = -8.3746230206513 -982000 ekin = 2.05441082039146 | erot = 1.93952253756075 | epot = -12.3685563794549 | etot = -8.37462302150272 -983000 ekin = 2.08992138437964 | erot = 2.01671280308445 | epot = -12.4812572096481 | etot = -8.37462302218396 -984000 ekin = 2.11656909820778 | erot = 2.07910696967455 | epot = -12.5702990904592 | etot = -8.37462302257686 -985000 ekin = 2.13033501102014 | erot = 2.12464764346939 | epot = -12.6296056771267 | etot = -8.37462302263717 -986000 ekin = 2.12935596248208 | erot = 2.15403431725397 | epot = -12.6580133021399 | etot = -8.37462302240383 -987000 ekin = 2.11471923987423 | erot = 2.17104098415212 | epot = -12.6603832459131 | etot = -8.37462302188679 -988000 ekin = 2.09119735101019 | erot = 2.18228698931101 | epot = -12.6481073619503 | etot = -8.37462302162911 -989000 ekin = 2.06027968800895 | erot = 2.19075462083094 | epot = -12.6256573302391 | etot = -8.37462302139926 -990000 ekin = 2.02336255788368 | erot = 2.19843813688216 | epot = -12.5964237160071 | etot = -8.37462302124126 -991000 ekin = 1.98188077466274 | erot = 2.20638055719865 | epot = -12.5628843530195 | etot = -8.37462302115811 -992000 ekin = 1.93715749695425 | erot = 2.2147306976715 | epot = -12.5265112157503 | etot = -8.37462302112455 -993000 ekin = 1.89038311211131 | erot = 2.22307759878 | epot = -12.4880837319992 | etot = -8.37462302110785 -994000 ekin = 1.84266575140958 | erot = 2.23084817707666 | epot = -12.4481369495687 | etot = -8.37462302108249 -995000 ekin = 1.79502825849212 | erot = 2.23761065996978 | epot = -12.4072619394857 | etot = -8.37462302102385 -996000 ekin = 1.7486582035598 | erot = 2.2432323108615 | epot = -12.3665135353639 | etot = -8.37462302094261 -997000 ekin = 1.70508150016875 | erot = 2.24765365390294 | epot = -12.3273581749317 | etot = -8.37462302086002 -998000 ekin = 1.66588125244006 | erot = 2.25078611336184 | epot = -12.2912903865806 | etot = -8.37462302077868 -999000 ekin = 1.63259998370232 | erot = 2.25262768592883 | epot = -12.2598506903069 | etot = -8.37462302067575 -1000000 ekin = 1.60661879877941 | erot = 2.25373528619357 | epot = -12.234977105535 | etot = -8.37462302056203 - 1000000 0.1190088 -1.3493654 0.12586767 -1.0628358 0.00017426596 64000 -Loop time of 17.2417 on 1 procs for 1000000 steps with 10 atoms - -Performance: 50110.943 tau/day, 57998.777 timesteps/s -99.7% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 14.6 | 14.6 | 14.6 | 0.0 | 84.68 -Bond | 0.60678 | 0.60678 | 0.60678 | 0.0 | 3.52 -Neigh | 0.008055 | 0.008055 | 0.008055 | 0.0 | 0.05 -Comm | 0.18502 | 0.18502 | 0.18502 | 0.0 | 1.07 -Output | 0.09453 | 0.09453 | 0.09453 | 0.0 | 0.55 -Modify | 1.4778 | 1.4778 | 1.4778 | 0.0 | 8.57 -Other | | 0.2693 | | | 1.56 - -Nlocal: 10.0000 ave 10 max 10 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 0.00000 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 37.0000 ave 37 max 37 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 37 -Ave neighs/atom = 3.7000000 -Ave special neighs/atom = 3.6000000 -Neighbor list builds = 1000 -Dangerous builds = 0 - -write_data last_config.${number}.* nocoeff -write_data last_config.1.* nocoeff -System init for write_data ... -Total wall time: 0:00:17 diff --git a/examples/PACKAGES/cgdna/examples/oxDNA2/duplex1/log.27May21.duplex1.g++.4 b/examples/PACKAGES/cgdna/examples/oxDNA2/duplex1/log.27May21.duplex1.g++.4 deleted file mode 100644 index 0ab77a2d50..0000000000 --- a/examples/PACKAGES/cgdna/examples/oxDNA2/duplex1/log.27May21.duplex1.g++.4 +++ /dev/null @@ -1,1180 +0,0 @@ -LAMMPS (27 May 2021) -variable number equal 1 -variable ofreq equal 1000 -variable efreq equal 1000 -variable T equal 0.1 -variable rhos equal 0.2 - -units lj - -dimension 3 - -newton off - -boundary p p p - -atom_style hybrid bond ellipsoid oxdna -WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (../atom_vec_hybrid.cpp:157) -atom_modify sort 0 1.0 - -# Pair interactions require lists of neighbours to be calculated -neighbor 2.0 bin -neigh_modify every 1 delay 0 check yes - -read_data data.duplex1 -Reading data file ... - orthogonal box = (-20.000000 -20.000000 -20.000000) to (20.000000 20.000000 20.000000) - 1 by 2 by 2 MPI processor grid - reading atoms ... - 10 atoms - reading velocities ... - 10 velocities - scanning bonds ... - 2 = max bonds/atom - 10 ellipsoids - reading bonds ... - 8 bonds -Finding 1-2 1-3 1-4 neighbors ... - special bond factors lj: 0 0 0 - special bond factors coul: 0 0 0 - 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 = 0.001 seconds - read_data CPU = 0.005 seconds - -set atom * mass 3.1575 -Setting atom values ... - 10 settings made for mass - -group all type 1 4 -10 atoms in group all - -# oxDNA2 bond interactions - FENE backbone -bond_style oxdna2/fene -bond_coeff * 2.0 0.25 0.7564 -special_bonds lj 0 1 1 -Finding 1-2 1-3 1-4 neighbors ... - special bond factors lj: 0 1 1 - special bond factors coul: 0 0 0 - 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 = 0.000 seconds - -# oxDNA2 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 0.75 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 0.75 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} ${rhos} 0.815 -pair_coeff * * oxdna2/dh 0.1 ${rhos} 0.815 -pair_coeff * * oxdna2/dh 0.1 0.2 0.815 - -# NVE ensemble -fix 1 all nve/asphere -#fix 2 all langevin ${T} ${T} 2.5 457145 angmom 10 - -timestep 1e-5 - -#comm_style tiled -fix 3 all balance 1000 1.03 shift xyz 10 1.03 -comm_modify cutoff 3.8 - -compute quat all property/atom quatw quati quatj quatk - -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}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz -dump out all custom 1000 out.${number}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz -dump out all custom 1000 out.1.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz -dump_modify out sort id -dump_modify out format line "%d %d %d %22.15le %22.15le %22.15le %d %d %d %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le" - -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 = 5.6389877 - ghost atom cutoff = 5.6389877 - binsize = 2.8194939, bins = 15 15 15 - 5 neighbor lists, perpetual/occasional/extra = 5 0 0 - (1) pair oxdna2/excv, perpetual - attributes: half, newton off - pair build: half/bin/newtoff - stencil: full/bin/3d - bin: standard - (2) pair oxdna2/hbond, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (3) pair oxdna2/xstk, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (4) pair oxdna2/coaxstk, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (5) pair oxdna2/dh, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none -WARNING: Communication cutoff adjusted to 5.638987723814632 (../comm.cpp:739) -0 ekin = 1.10853632272819 | erot = 2.81573649976629 | epot = -12.298895791142 | etot = -8.37462296864754 -Per MPI rank memory allocation (min/avg/max) = 9.444 | 9.445 | 9.446 Mbytes -Step Temp E_pair E_mol TotEng Press Volume - 0 0.082113802 -1.3370157 0.10712616 -1.1190359 -6.6192825e-05 64000 -1000 ekin = 1.07640077431763 | erot = 2.90684392233818 | epot = -12.357867665527 | etot = -8.37462296887121 -2000 ekin = 1.05363107794411 | erot = 2.99414178935848 | epot = -12.4223958364623 | etot = -8.37462296915967 -3000 ekin = 1.04083382823095 | erot = 3.07274362339768 | epot = -12.48820042109 | etot = -8.37462296946132 -4000 ekin = 1.03780093165925 | erot = 3.13815143503908 | epot = -12.550575336422 | etot = -8.37462296972371 -5000 ekin = 1.04371581655901 | erot = 3.18681185449848 | epot = -12.6051506409707 | etot = -8.37462296991322 -6000 ekin = 1.05738085799297 | erot = 3.21642353087471 | epot = -12.6484273588875 | etot = -8.37462297001986 -7000 ekin = 1.07739394884044 | erot = 3.22597832036687 | epot = -12.677995239256 | etot = -8.37462297004864 -8000 ekin = 1.10226637472089 | erot = 3.21563966301723 | epot = -12.6925290077504 | etot = -8.37462297001232 -9000 ekin = 1.13051291055329 | erot = 3.18656247631356 | epot = -12.6916983567815 | etot = -8.37462296991465 -10000 ekin = 1.16073704358066 | erot = 3.14076972913363 | epot = -12.6761297424775 | etot = -8.37462296976318 -11000 ekin = 1.19170449380508 | erot = 3.08098965164643 | epot = -12.6473171150236 | etot = -8.37462296957209 -12000 ekin = 1.22238189802732 | erot = 3.01040253468258 | epot = -12.6074074020775 | etot = -8.37462296936758 -13000 ekin = 1.2519269188149 | erot = 2.93230261872817 | epot = -12.5588525067181 | etot = -8.374622969175 -14000 ekin = 1.2796385761876 | erot = 2.84975156813376 | epot = -12.5040131133431 | etot = -8.37462296902175 -15000 ekin = 1.30489368750126 | erot = 2.76534813925011 | epot = -12.444864795638 | etot = -8.37462296888665 -16000 ekin = 1.32709913751465 | erot = 2.68118184785529 | epot = -12.3829039541517 | etot = -8.37462296878176 -17000 ekin = 1.34568132349847 | erot = 2.59861285690791 | epot = -12.3189171492215 | etot = -8.37462296881507 -18000 ekin = 1.36011712604128 | erot = 2.51802979978581 | epot = -12.2527698947085 | etot = -8.37462296888145 -19000 ekin = 1.37000559015644 | erot = 2.43889875259722 | epot = -12.1835273117078 | etot = -8.37462296895412 -20000 ekin = 1.37516683465218 | erot = 2.36049590954917 | epot = -12.1102857132061 | etot = -8.37462296900474 -21000 ekin = 1.37575335509461 | erot = 2.28221618930098 | epot = -12.0325925134033 | etot = -8.37462296900774 -22000 ekin = 1.37235802310953 | erot = 2.20383846967477 | epot = -11.9508194617284 | etot = -8.37462296894413 -23000 ekin = 1.36610326249354 | erot = 2.12570839352806 | epot = -11.8664346248252 | etot = -8.37462296880362 -24000 ekin = 1.35869525710696 | erot = 2.04881568638623 | epot = -11.7821339120794 | etot = -8.37462296858617 -25000 ekin = 1.352422551256 | erot = 1.97475968439783 | epot = -11.7018052039588 | etot = -8.37462296830496 -26000 ekin = 1.35007012440096 | erot = 1.90560954362746 | epot = -11.6303026360113 | etot = -8.3746229679829 -27000 ekin = 1.35474332970467 | erot = 1.843676291157 | epot = -11.5730425885209 | etot = -8.37462296765923 -28000 ekin = 1.36954369410754 | erot = 1.79121252282617 | epot = -11.5353791843193 | etot = -8.37462296738555 -29000 ekin = 1.39711560919902 | erot = 1.7500600904406 | epot = -11.5217986668611 | etot = -8.3746229672215 -30000 ekin = 1.43911092491007 | erot = 1.72127833748019 | epot = -11.5350122296154 | etot = -8.37462296722519 -31000 ekin = 1.49567630461196 | erot = 1.70480588615781 | epot = -11.5751051582054 | etot = -8.37462296743563 -32000 ekin = 1.56511285114185 | erot = 1.69923538983356 | epot = -11.6389712088326 | etot = -8.37462296785714 -33000 ekin = 1.64385110263248 | erot = 1.70198396265069 | epot = -11.7204580336836 | etot = -8.37462296840039 -34000 ekin = 1.72681002365036 | erot = 1.70946314344895 | epot = -11.8108961361852 | etot = -8.37462296908591 -35000 ekin = 1.80812188596384 | erot = 1.71712980816862 | epot = -11.8998746638723 | etot = -8.37462296973981 -36000 ekin = 1.88201893971561 | erot = 1.72067857993903 | epot = -11.9773204899105 | etot = -8.37462297025589 -37000 ekin = 1.94364733336837 | erot = 1.71680208569965 | epot = -12.0350723896308 | etot = -8.37462297056282 -38000 ekin = 1.98961498615656 | erot = 1.70370907929485 | epot = -12.0679470360927 | etot = -8.37462297064129 -39000 ekin = 2.01818359901114 | erot = 1.68126711282216 | epot = -12.0740736823535 | etot = -8.37462297052021 -40000 ekin = 2.02914332282583 | erot = 1.65077260628054 | epot = -12.0545388993641 | etot = -8.37462297025776 -41000 ekin = 2.0234910301812 | erot = 1.61448262351109 | epot = -12.012596623611 | etot = -8.37462296991876 -42000 ekin = 2.0030441255453 | erot = 1.57509121259574 | epot = -11.952758307699 | etot = -8.374622969558 -43000 ekin = 1.97008148028974 | erot = 1.53529510620986 | epot = -11.8799995557139 | etot = -8.37462296921426 -44000 ekin = 1.92705109571088 | erot = 1.49750726070826 | epot = -11.7991813253591 | etot = -8.37462296893995 -45000 ekin = 1.87634986385877 | erot = 1.46354390598901 | epot = -11.7145167385331 | etot = -8.37462296868532 -46000 ekin = 1.82016797429764 | erot = 1.43491031451216 | epot = -11.6297012572908 | etot = -8.37462296848104 -47000 ekin = 1.76039182009025 | erot = 1.41286016406996 | epot = -11.5478749524838 | etot = -8.37462296832359 -48000 ekin = 1.6985694927478 | erot = 1.39838217522419 | epot = -11.4715746361764 | etot = -8.37462296820438 -49000 ekin = 1.6359395498875 | erot = 1.39228918140571 | epot = -11.4028516994045 | etot = -8.37462296811134 -50000 ekin = 1.57351801537301 | erot = 1.39530041169486 | epot = -11.3434413950978 | etot = -8.37462296802991 -51000 ekin = 1.5122287247636 | erot = 1.40810650340932 | epot = -11.2949581961197 | etot = -8.37462296794678 -52000 ekin = 1.45305245526499 | erot = 1.43140550730915 | epot = -11.2590809304253 | etot = -8.37462296785115 -53000 ekin = 1.39716366086928 | erot = 1.4658956749352 | epot = -11.2376823035408 | etot = -8.37462296773631 -54000 ekin = 1.34602153837057 | erot = 1.51222067984174 | epot = -11.2328651858294 | etot = -8.37462296761708 -55000 ekin = 1.30138436197342 | erot = 1.57077970891803 | epot = -11.2467870384003 | etot = -8.37462296750883 -56000 ekin = 1.26522647192243 | erot = 1.64151101613064 | epot = -11.2813604554936 | etot = -8.37462296744053 -57000 ekin = 1.23956119808448 | erot = 1.72363092633018 | epot = -11.3378150918588 | etot = -8.37462296744415 -58000 ekin = 1.22620283906737 | erot = 1.81539828229221 | epot = -11.4162240889029 | etot = -8.37462296754335 -59000 ekin = 1.22652758768659 | erot = 1.91400381193531 | epot = -11.5151543673672 | etot = -8.37462296774531 -60000 ekin = 1.24129579501624 | erot = 2.01564970996725 | epot = -11.631568473021 | etot = -8.37462296803753 -61000 ekin = 1.27057003505322 | erot = 2.11581304358654 | epot = -11.7610060470471 | etot = -8.37462296840734 -62000 ekin = 1.31372115356093 | erot = 2.20955642503234 | epot = -11.8979005473869 | etot = -8.37462296879364 -63000 ekin = 1.36947667734261 | erot = 2.29224896410223 | epot = -12.0363486106152 | etot = -8.37462296917037 -64000 ekin = 1.43596184816366 | erot = 2.35998108781798 | epot = -12.1705659055151 | etot = -8.37462296953341 -65000 ekin = 1.5108757081497 | erot = 2.40947275989089 | epot = -12.2949714378729 | etot = -8.37462296983232 -66000 ekin = 1.59162978656335 | erot = 2.43872351537734 | epot = -12.4049762719859 | etot = -8.37462297004526 -67000 ekin = 1.6754634907457 | erot = 2.44726186999258 | epot = -12.4973483309005 | etot = -8.37462297016219 -68000 ekin = 1.75953613825201 | erot = 2.43621057967602 | epot = -12.5703696881156 | etot = -8.37462297018758 -69000 ekin = 1.84098201456563 | erot = 2.40815676459652 | epot = -12.6237617493037 | etot = -8.37462297014155 -70000 ekin = 1.91692810522248 | erot = 2.36682660300844 | epot = -12.6583776782867 | etot = -8.3746229700558 -71000 ekin = 1.98449380473018 | erot = 2.31661131420501 | epot = -12.6757280888525 | etot = -8.37462296991727 -72000 ekin = 2.0408128719349 | erot = 2.26215174487685 | epot = -12.6775875867425 | etot = -8.3746229699307 -73000 ekin = 2.08263291328337 | erot = 2.20743363864194 | epot = -12.6646895218716 | etot = -8.37462296994629 -74000 ekin = 2.10698584150827 | erot = 2.15544421118373 | epot = -12.6370530226944 | etot = -8.37462297000235 -75000 ekin = 2.11136525908713 | erot = 2.10816940675065 | epot = -12.5941576359035 | etot = -8.37462297006568 -76000 ekin = 2.09405873141398 | erot = 2.06669472630762 | epot = -12.535376427811 | etot = -8.37462297008944 -77000 ekin = 2.05455135347909 | erot = 2.0314793357564 | epot = -12.4606536592623 | etot = -8.37462297002681 -78000 ekin = 1.99386684227704 | erot = 2.00268171013297 | epot = -12.3711715222582 | etot = -8.37462296984821 -79000 ekin = 1.91474155283402 | erot = 1.98040758803635 | epot = -12.2697721104228 | etot = -8.37462296955245 -80000 ekin = 1.82155513477586 | erot = 1.96479734780205 | epot = -12.1609754517454 | etot = -8.37462296916753 -81000 ekin = 1.71999782481706 | erot = 1.95595086125324 | epot = -12.0505716548133 | etot = -8.37462296874304 -82000 ekin = 1.61651478139511 | erot = 1.95375810375241 | epot = -11.9448958534855 | etot = -8.37462296833793 -83000 ekin = 1.5176113475009 | erot = 1.9577277486061 | epot = -11.8499620641158 | etot = -8.37462296800878 -84000 ekin = 1.42912416355173 | erot = 1.96688313409173 | epot = -11.770630265442 | etot = -8.37462296779853 -85000 ekin = 1.355568955554 | erot = 1.97976517498656 | epot = -11.7099570982739 | etot = -8.37462296773334 -86000 ekin = 1.29966988136846 | erot = 1.99452593271672 | epot = -11.6688187819006 | etot = -8.37462296781538 -87000 ekin = 1.26213747948961 | erot = 2.00910214170761 | epot = -11.6458625892975 | etot = -8.37462296810029 -88000 ekin = 1.24134500163863 | erot = 2.02122064243446 | epot = -11.6371886124843 | etot = -8.3746229684112 -89000 ekin = 1.2342164494761 | erot = 2.02900530500575 | epot = -11.6378447232194 | etot = -8.37462296873752 -90000 ekin = 1.23690604243565 | erot = 2.03136372571823 | epot = -11.6428927371713 | etot = -8.37462296901745 -91000 ekin = 1.24531053049741 | erot = 2.02816188261827 | epot = -11.6480953823211 | etot = -8.37462296920539 -92000 ekin = 1.25564394227053 | erot = 2.02032873397318 | epot = -11.6505956455252 | etot = -8.37462296928144 -93000 ekin = 1.26484018817411 | erot = 2.00975004471074 | epot = -11.6492132021395 | etot = -8.37462296925471 -94000 ekin = 1.27076152680826 | erot = 1.99896253062535 | epot = -11.64434702658 | etot = -8.37462296914645 -95000 ekin = 1.27224696211167 | erot = 1.9907688927132 | epot = -11.637638823818 | etot = -8.37462296899316 -96000 ekin = 1.26905385172906 | erot = 1.98776908505786 | epot = -11.6314459056159 | etot = -8.374622968829 -97000 ekin = 1.26173398384339 | erot = 1.99196117307471 | epot = -11.6283181256016 | etot = -8.37462296868348 -98000 ekin = 1.25146122958138 | erot = 2.00445279488987 | epot = -11.6305369930525 | etot = -8.37462296858129 -99000 ekin = 1.23981039935407 | erot = 2.02529911459859 | epot = -11.6397324824948 | etot = -8.3746229685421 -100000 ekin = 1.22848889431686 | erot = 2.05346079777931 | epot = -11.6565726606774 | etot = -8.37462296858124 -101000 ekin = 1.21904296342428 | erot = 2.08686922543158 | epot = -11.6805351575621 | etot = -8.37462296870625 -102000 ekin = 1.21258708443144 | erot = 2.12259257652692 | epot = -11.709802629871 | etot = -8.37462296891261 -103000 ekin = 1.2096213812761 | erot = 2.15710417867581 | epot = -11.7413485291304 | etot = -8.37462296917851 -104000 ekin = 1.20999435064748 | erot = 2.18665201736524 | epot = -11.7712693374783 | etot = -8.37462296946559 -105000 ekin = 1.21303379771945 | erot = 2.20771017012383 | epot = -11.7953669375664 | etot = -8.37462296972313 -106000 ekin = 1.21781939160535 | erot = 2.21746426398215 | epot = -11.8099066254851 | etot = -8.37462296989764 -107000 ekin = 1.22352668485505 | erot = 2.21425769941215 | epot = -11.8124073542124 | etot = -8.37462296994524 -108000 ekin = 1.22975371616698 | erot = 2.19791821277325 | epot = -11.8022948987809 | etot = -8.37462296984067 -109000 ekin = 1.23675326669525 | erot = 2.16990174522994 | epot = -11.7812779815079 | etot = -8.37462296958276 -110000 ekin = 1.24552660594288 | erot = 2.13322593016593 | epot = -11.7533755053019 | etot = -8.37462296919314 -111000 ekin = 1.2577699492817 | erot = 2.09220325002883 | epot = -11.7245961680233 | etot = -8.37462296871273 -112000 ekin = 1.27568807280454 | erot = 2.0520095134221 | epot = -11.7023205544236 | etot = -8.37462296819701 -113000 ekin = 1.30169744977547 | erot = 2.01813224570276 | epot = -11.6944526631895 | etot = -8.37462296771131 -114000 ekin = 1.3380425185894 | erot = 1.99574344242898 | epot = -11.708408928345 | etot = -8.37462296732664 -115000 ekin = 1.38647431929533 | erot = 1.9890358144779 | epot = -11.7501331008335 | etot = -8.3746229670603 -116000 ekin = 1.44876446583391 | erot = 2.00047074173031 | epot = -11.8238581746951 | etot = -8.37462296713089 -117000 ekin = 1.52378581535556 | erot = 2.03044339408199 | epot = -11.928852176889 | etot = -8.37462296745148 -118000 ekin = 1.60840594184184 | erot = 2.07707436259007 | epot = -12.0601032724458 | etot = -8.37462296801391 -119000 ekin = 1.69804077960487 | erot = 2.13624566567617 | epot = -12.2089094140534 | etot = -8.37462296877235 -120000 ekin = 1.78696647862279 | erot = 2.20199105617477 | epot = -12.3635805044446 | etot = -8.37462296964704 -121000 ekin = 1.86883508536304 | erot = 2.26718837407833 | epot = -12.5106464299772 | etot = -8.3746229705358 -122000 ekin = 1.93731263285346 | erot = 2.3244608703495 | epot = -12.6363964745344 | etot = -8.37462297133144 -123000 ekin = 1.98673587945774 | erot = 2.36714489985499 | epot = -12.7285037512514 | etot = -8.37462297193864 -124000 ekin = 2.01268857483472 | erot = 2.39015976226559 | epot = -12.7774713093897 | etot = -8.37462297228942 -125000 ekin = 2.01242153120607 | erot = 2.39062925356786 | epot = -12.7776737571266 | etot = -8.37462297235268 -126000 ekin = 1.98507290328065 | erot = 2.36815351492862 | epot = -12.7278493903457 | etot = -8.37462297213648 -127000 ekin = 1.93167931643402 | erot = 2.32470375634598 | epot = -12.6310060444627 | etot = -8.3746229716827 -128000 ekin = 1.8550007691687 | erot = 2.26419178968032 | epot = -12.4938155299045 | etot = -8.37462297105549 -129000 ekin = 1.75920795598131 | erot = 2.19182812292597 | epot = -12.3256590492356 | etot = -8.37462297032836 -130000 ekin = 1.64949415840181 | erot = 2.11340935726336 | epot = -12.1375264852356 | etot = -8.37462296957046 -131000 ekin = 1.53167143066913 | erot = 2.03466319553997 | epot = -11.9409575950483 | etot = -8.3746229688392 -132000 ekin = 1.41179399813977 | erot = 1.96073697301923 | epot = -11.7471539393354 | etot = -8.37462296817641 -133000 ekin = 1.29582771791042 | erot = 1.89586175533303 | epot = -11.5663124408536 | etot = -8.37462296761014 -134000 ekin = 1.18933366770487 | erot = 1.84313053331017 | epot = -11.4070871682765 | etot = -8.37462296726146 -135000 ekin = 1.09698845763052 | erot = 1.80418246558945 | epot = -11.2757938901605 | etot = -8.37462296694051 -136000 ekin = 1.02270904454081 | erot = 1.77989195852201 | epot = -11.1772239698142 | etot = -8.37462296675135 -137000 ekin = 0.969402888595107 | erot = 1.77022137974247 | epot = -11.1142472350355 | etot = -8.37462296669788 -138000 ekin = 0.938766242876396 | erot = 1.77423425797198 | epot = -11.0876234676258 | etot = -8.37462296677741 -139000 ekin = 0.931209536918622 | erot = 1.79022284403572 | epot = -11.0960553479303 | etot = -8.374622966976 -140000 ekin = 0.945902360873774 | erot = 1.81588277986729 | epot = -11.1364081080077 | etot = -8.37462296726662 -141000 ekin = 0.980951010695175 | erot = 1.8485455285403 | epot = -11.204119506847 | etot = -8.37462296761153 -142000 ekin = 1.03368854660433 | erot = 1.88546172258917 | epot = -11.2937732371602 | etot = -8.37462296796669 -143000 ekin = 1.10102464558806 | erot = 1.92410215903287 | epot = -11.3997497729132 | etot = -8.37462296829229 -144000 ekin = 1.17978371180479 | erot = 1.96241851789346 | epot = -11.5168251982596 | etot = -8.37462296856134 -145000 ekin = 1.26696389973282 | erot = 1.99907135517271 | epot = -11.6406582236463 | etot = -8.37462296874076 -146000 ekin = 1.35987698631737 | erot = 2.03338468070426 | epot = -11.7678846359152 | etot = -8.37462296889355 -147000 ekin = 1.45616095202992 | erot = 2.06502561999169 | epot = -11.8958095410393 | etot = -8.37462296901766 -148000 ekin = 1.55369685491102 | erot = 2.09388144715349 | epot = -12.0222012712078 | etot = -8.37462296914327 -149000 ekin = 1.65047924324446 | erot = 2.119766716203 | epot = -12.1448689287441 | etot = -8.3746229692966 -150000 ekin = 1.7444879162985 | erot = 2.14217867903534 | epot = -12.2612895648265 | etot = -8.3746229694927 -151000 ekin = 1.83359650490146 | erot = 2.16016451670422 | epot = -12.3683839913409 | etot = -8.37462296973527 -152000 ekin = 1.91553611044662 | erot = 2.17231614291454 | epot = -12.4624752233743 | etot = -8.3746229700131 -153000 ekin = 1.98791755611535 | erot = 2.176897167127 | epot = -12.5394376935491 | etot = -8.37462297030674 -154000 ekin = 2.04830722999038 | erot = 2.17205709329779 | epot = -12.5949872938791 | etot = -8.37462297059092 -155000 ekin = 2.0943477814066 | erot = 2.1560836321465 | epot = -12.6250543843915 | etot = -8.37462297083838 -156000 ekin = 2.12391577783684 | erot = 2.12765251039836 | epot = -12.6261912592573 | etot = -8.37462297102206 -157000 ekin = 2.13531004697523 | erot = 2.08604574913212 | epot = -12.5959787672234 | etot = -8.37462297111609 -158000 ekin = 2.12746223168569 | erot = 2.0313282063183 | epot = -12.5334134091002 | etot = -8.37462297109625 -159000 ekin = 2.10015103339182 | erot = 1.96448478928966 | epot = -12.4392587936247 | etot = -8.3746229709432 -160000 ekin = 2.0541841606365 | erot = 1.88751839461899 | epot = -12.3163255258998 | etot = -8.37462297064433 -161000 ekin = 1.9914954137127 | erot = 1.80350457154603 | epot = -12.1696229554607 | etot = -8.37462297020201 -162000 ekin = 1.91510266104687 | erot = 1.71656915682321 | epot = -12.0062947875077 | etot = -8.37462296963766 -163000 ekin = 1.82889680262222 | erot = 1.63175766791017 | epot = -11.8352774395237 | etot = -8.37462296899133 -164000 ekin = 1.73727850175361 | erot = 1.55477450557376 | epot = -11.6666759756467 | etot = -8.37462296831929 -165000 ekin = 1.64470875439873 | erot = 1.4915924102951 | epot = -11.5109241323765 | etot = -8.37462296768268 -166000 ekin = 1.55526715399606 | erot = 1.44796523953972 | epot = -11.3778553606755 | etot = -8.3746229671397 -167000 ekin = 1.47230568197345 | erot = 1.42890789301241 | epot = -11.2758365417204 | etot = -8.37462296673456 -168000 ekin = 1.39825202215325 | erot = 1.43822523215975 | epot = -11.2111002208052 | etot = -8.37462296649218 -169000 ekin = 1.33457196190141 | erot = 1.47816740254075 | epot = -11.1873623308595 | etot = -8.37462296641738 -170000 ekin = 1.28186404086305 | erot = 1.54925939136695 | epot = -11.2057463987275 | etot = -8.37462296649748 -171000 ekin = 1.24010532837043 | erot = 1.650314933199 | epot = -11.2650432281454 | etot = -8.37462296657596 -172000 ekin = 1.20973432363906 | erot = 1.77850842430629 | epot = -11.3628657149172 | etot = -8.37462296697185 -173000 ekin = 1.18958106737836 | erot = 1.92939472681623 | epot = -11.4935987616336 | etot = -8.37462296743901 -174000 ekin = 1.17780375666799 | erot = 2.09752621801763 | epot = -11.6499529426377 | etot = -8.37462296795207 -175000 ekin = 1.17250284106932 | erot = 2.27682305293097 | epot = -11.823948862491 | etot = -8.37462296849073 -176000 ekin = 1.1717731341751 | erot = 2.46086230703718 | epot = -12.0072584102492 | etot = -8.37462296903695 -177000 ekin = 1.17372471418892 | erot = 2.64315812275411 | epot = -12.1915058065145 | etot = -8.37462296957145 -178000 ekin = 1.1764972581607 | erot = 2.8174537859961 | epot = -12.3685740142281 | etot = -8.37462297007134 -179000 ekin = 1.17828959842936 | erot = 2.9780388566517 | epot = -12.5309514255911 | etot = -8.37462297051003 -180000 ekin = 1.17741681901011 | erot = 3.12008209304928 | epot = -12.6721218829193 | etot = -8.37462297085987 -181000 ekin = 1.17239479280091 | erot = 3.2399417749801 | epot = -12.7869595388788 | etot = -8.3746229710978 -182000 ekin = 1.16204161674191 | erot = 3.33528346670204 | epot = -12.871948054927 | etot = -8.37462297148309 -183000 ekin = 1.14544700201189 | erot = 3.40346825728322 | epot = -12.9235382308538 | etot = -8.3746229715587 -184000 ekin = 1.12187454429755 | erot = 3.44382690739235 | epot = -12.9403244231955 | etot = -8.37462297150555 -185000 ekin = 1.09113819766571 | erot = 3.45752421108363 | epot = -12.9232853800841 | etot = -8.37462297133478 -186000 ekin = 1.0537517763756 | erot = 3.44681260248516 | epot = -12.875187349924 | etot = -8.37462297106326 -187000 ekin = 1.01100426926452 | erot = 3.41470705189681 | epot = -12.8003342918715 | etot = -8.3746229707102 -188000 ekin = 0.964980950088499 | erot = 3.36467106156843 | epot = -12.7042749819531 | etot = -8.37462297029615 -189000 ekin = 0.918502012520883 | erot = 3.30025095733249 | epot = -12.5933759397279 | etot = -8.37462296987451 -190000 ekin = 0.874955375625479 | erot = 3.22483721777176 | epot = -12.4744155628188 | etot = -8.37462296942152 -191000 ekin = 0.838012694189673 | erot = 3.14179385100208 | epot = -12.3544295141826 | etot = -8.37462296899079 -192000 ekin = 0.811264586710657 | erot = 3.05421641257372 | epot = -12.2401039678971 | etot = -8.37462296861268 -193000 ekin = 0.797833231457084 | erot = 2.96485918306321 | epot = -12.1373153828317 | etot = -8.37462296831145 -194000 ekin = 0.800032366300235 | erot = 2.87610608236619 | epot = -12.050761416768 | etot = -8.37462296810153 -195000 ekin = 0.819137512919436 | erot = 2.78998115247787 | epot = -11.9837416333826 | etot = -8.37462296798526 -196000 ekin = 0.855301818718971 | erot = 2.70818765526185 | epot = -11.9381124419351 | etot = -8.37462296795428 -197000 ekin = 0.907617485284309 | erot = 2.63215574475477 | epot = -11.9143961980333 | etot = -8.37462296799419 -198000 ekin = 0.97429151758394 | erot = 2.56307623018431 | epot = -11.9119907158566 | etot = -8.37462296808834 -199000 ekin = 1.05288651878741 | erot = 2.50190471363149 | epot = -11.9294142006404 | etot = -8.37462296822155 -200000 ekin = 1.14057530731199 | erot = 2.4493327408956 | epot = -11.9645310165904 | etot = -8.37462296838278 -201000 ekin = 1.2343694565576 | erot = 2.4057357740471 | epot = -12.014728199169 | etot = -8.37462296856431 -202000 ekin = 1.33129982084458 | erot = 2.37111655194159 | epot = -12.077039341547 | etot = -8.37462296876083 -203000 ekin = 1.42854451444423 | erot = 2.34506402190562 | epot = -12.1482315053183 | etot = -8.3746229689685 -204000 ekin = 1.52351160571851 | erot = 2.3267429043425 | epot = -12.2248774792434 | etot = -8.37462296918236 -205000 ekin = 1.6138883706006 | erot = 2.31491995505448 | epot = -12.303431295052 | etot = -8.37462296939692 -206000 ekin = 1.69766775260787 | erot = 2.30802500400437 | epot = -12.3803157262179 | etot = -8.37462296960567 -207000 ekin = 1.77315874687833 | erot = 2.30423562983859 | epot = -12.4520173465211 | etot = -8.37462296980422 -208000 ekin = 1.83898325555911 | erot = 2.30156289475817 | epot = -12.5151691203028 | etot = -8.37462296998553 -209000 ekin = 1.89406065254644 | erot = 2.29797193080324 | epot = -12.5666555534947 | etot = -8.37462297014506 -210000 ekin = 1.93758171355935 | erot = 2.29149245614518 | epot = -12.6036971399829 | etot = -8.3746229702784 -211000 ekin = 1.96897499678785 | erot = 2.28032999988847 | epot = -12.6239279670578 | etot = -8.37462297038152 -212000 ekin = 1.98787057423925 | erot = 2.26297816329926 | epot = -12.6254717079893 | etot = -8.3746229704508 -213000 ekin = 1.99406615310611 | erot = 2.2383484772953 | epot = -12.6070376008827 | etot = -8.37462297048134 -214000 ekin = 1.98749971048289 | erot = 2.20579329600811 | epot = -12.5679159769723 | etot = -8.37462297048125 -215000 ekin = 1.96823269345663 | erot = 2.16512069835577 | epot = -12.5079763622595 | etot = -8.37462297044713 -216000 ekin = 1.93645036858726 | erot = 2.11663233289577 | epot = -12.4277056718661 | etot = -8.37462297038307 -217000 ekin = 1.89249565101069 | erot = 2.06105227365545 | epot = -12.328170894956 | etot = -8.37462297028983 -218000 ekin = 1.83696296100899 | erot = 1.99944931813363 | epot = -12.2110352493001 | etot = -8.37462297015747 -219000 ekin = 1.77087997199934 | erot = 1.93321768349765 | epot = -12.0787206254576 | etot = -8.37462296996059 -220000 ekin = 1.69598414200763 | erot = 1.86416918368629 | epot = -11.9347762953549 | etot = -8.37462296966094 -221000 ekin = 1.61504938765036 | erot = 1.79472971030281 | epot = -11.7844020671756 | etot = -8.37462296922238 -222000 ekin = 1.53214607791949 | erot = 1.72813764737019 | epot = -11.6349066939257 | etot = -8.37462296863602 -223000 ekin = 1.45266240883104 | erot = 1.66846349300161 | epot = -11.4957488697767 | etot = -8.37462296794408 -224000 ekin = 1.38293292450099 | erot = 1.62027927221305 | epot = -11.3778351639604 | etot = -8.37462296724631 -225000 ekin = 1.32944348952736 | erot = 1.58793473617187 | epot = -11.2920011923819 | etot = -8.37462296668269 -226000 ekin = 1.2977735014098 | erot = 1.57457480049554 | epot = -11.2469712682751 | etot = -8.37462296636981 -227000 ekin = 1.29158711545474 | erot = 1.58136206120168 | epot = -11.247572143041 | etot = -8.37462296638459 -228000 ekin = 1.31199160550476 | erot = 1.60705168356094 | epot = -11.2936662557528 | etot = -8.37462296668715 -229000 ekin = 1.35720775781569 | erot = 1.64872427968805 | epot = -11.3805550048119 | etot = -8.37462296730815 -230000 ekin = 1.42320705813326 | erot = 1.70117239435519 | epot = -11.4990024205437 | etot = -8.37462296805528 -231000 ekin = 1.50467169677578 | erot = 1.75808746579119 | epot = -11.6373821313705 | etot = -8.37462296880356 -232000 ekin = 1.59576180204784 | erot = 1.81345446216814 | epot = -11.7838392336754 | etot = -8.37462296945945 -233000 ekin = 1.69077156764766 | erot = 1.86233770608624 | epot = -11.9277322437063 | etot = -8.37462296997237 -234000 ekin = 1.78453671679902 | erot = 1.90129507954668 | epot = -12.0604547666798 | etot = -8.37462297033406 -235000 ekin = 1.87261122258964 | erot = 1.92842207171172 | epot = -12.1756562648648 | etot = -8.37462297056343 -236000 ekin = 1.95129507586045 | erot = 1.94312673772456 | epot = -12.2690447842759 | etot = -8.37462297069089 -237000 ekin = 2.01688127570888 | erot = 1.94587838549618 | epot = -12.3373826321093 | etot = -8.37462297090424 -238000 ekin = 2.06554471096632 | erot = 1.93754713481357 | epot = -12.3777148167612 | etot = -8.37462297098128 -239000 ekin = 2.09498833917105 | erot = 1.91896908743904 | epot = -12.3885803976066 | etot = -8.37462297099647 -240000 ekin = 2.10387887335868 | erot = 1.89114067893448 | epot = -12.3696425232255 | etot = -8.37462297093239 -241000 ekin = 2.09205058134763 | erot = 1.85524232773695 | epot = -12.3219158798525 | etot = -8.37462297076792 -242000 ekin = 2.06070692356732 | erot = 1.81270484104108 | epot = -12.2480347350936 | etot = -8.3746229704852 -243000 ekin = 2.01255526288397 | erot = 1.76529169809267 | epot = -12.1524699310592 | etot = -8.3746229700826 -244000 ekin = 1.95178746173565 | erot = 1.71512317980732 | epot = -12.0415336111136 | etot = -8.37462296957065 -245000 ekin = 1.88387514784715 | erot = 1.66462101119864 | epot = -11.9231191280352 | etot = -8.37462296898941 -246000 ekin = 1.81512558267788 | erot = 1.61637080971489 | epot = -11.8061193607925 | etot = -8.37462296839969 -247000 ekin = 1.75197548737598 | erot = 1.57289129038632 | epot = -11.6994897456374 | etot = -8.37462296787513 -248000 ekin = 1.70016015194921 | erot = 1.5363664174363 | epot = -11.6111495368734 | etot = -8.37462296748788 -249000 ekin = 1.664043914543 | erot = 1.50839677555149 | epot = -11.5470636572537 | etot = -8.37462296715922 -250000 ekin = 1.64635032469218 | erot = 1.48977166427894 | epot = -11.5107449561766 | etot = -8.37462296720544 -251000 ekin = 1.64670868822392 | erot = 1.48021150770214 | epot = -11.5015431633547 | etot = -8.37462296742863 -252000 ekin = 1.66264181464355 | erot = 1.47871062656248 | epot = -11.515975408979 | etot = -8.37462296777296 -253000 ekin = 1.69027564040369 | erot = 1.48380069509961 | epot = -11.5486993036754 | etot = -8.3746229681721 -254000 ekin = 1.72505301291702 | erot = 1.49382397147177 | epot = -11.593499952955 | etot = -8.37462296856621 -255000 ekin = 1.76239471231507 | erot = 1.50720813837987 | epot = -11.6442258196111 | etot = -8.37462296891614 -256000 ekin = 1.79816893498575 | erot = 1.52259254469743 | epot = -11.6953844488857 | etot = -8.37462296920248 -257000 ekin = 1.82895095239716 | erot = 1.53887801863879 | epot = -11.7424519404558 | etot = -8.37462296941987 -258000 ekin = 1.85212386739603 | erot = 1.55528591409784 | epot = -11.7820327510629 | etot = -8.37462296956901 -259000 ekin = 1.86588413888276 | erot = 1.57137656836574 | epot = -11.8118836768999 | etot = -8.37462296965144 -260000 ekin = 1.86922537289945 | erot = 1.58707491263422 | epot = -11.8309232551869 | etot = -8.37462296965321 -261000 ekin = 1.86194745778049 | erot = 1.60277606186391 | epot = -11.8393464893246 | etot = -8.37462296968025 -262000 ekin = 1.84441202421401 | erot = 1.61874454524398 | epot = -11.8377795390096 | etot = -8.37462296955156 -263000 ekin = 1.8177563299772 | erot = 1.63584439963962 | epot = -11.8282236989416 | etot = -8.37462296932473 -264000 ekin = 1.78414336143566 | erot = 1.65581672859452 | epot = -11.8145830590359 | etot = -8.37462296900575 -265000 ekin = 1.74659811333773 | erot = 1.68088156362826 | epot = -11.8021026455982 | etot = -8.37462296863218 -266000 ekin = 1.70875551588695 | erot = 1.71332387538106 | epot = -11.7967023595427 | etot = -8.37462296827472 -267000 ekin = 1.67443624978676 | erot = 1.75501089284495 | epot = -11.8040701106202 | etot = -8.37462296798845 -268000 ekin = 1.64712713207616 | erot = 1.80695733277667 | epot = -11.8287074326943 | etot = -8.37462296784148 -269000 ekin = 1.62949021142767 | erot = 1.86883267567167 | epot = -11.8729458549721 | etot = -8.37462296787273 -270000 ekin = 1.62285159922546 | erot = 1.93872810894256 | epot = -11.9362026762895 | etot = -8.37462296812145 -271000 ekin = 1.62688631043817 | erot = 2.01317767222006 | epot = -12.0146869512065 | etot = -8.37462296854828 -272000 ekin = 1.63981668010479 | erot = 2.08746423747607 | epot = -12.1019038866666 | etot = -8.37462296908573 -273000 ekin = 1.65880091169085 | erot = 2.15626799363728 | epot = -12.1896918749698 | etot = -8.37462296964172 -274000 ekin = 1.68050753849978 | erot = 2.21448722130837 | epot = -12.2696177299305 | etot = -8.37462297012236 -275000 ekin = 1.70172643739859 | erot = 2.25805265702164 | epot = -12.3344020648726 | etot = -8.37462297045236 -276000 ekin = 1.71987527696229 | erot = 2.28456562448884 | epot = -12.3790638720398 | etot = -8.37462297058871 -277000 ekin = 1.73331269261662 | erot = 2.29364905663773 | epot = -12.4015847197778 | etot = -8.37462297052348 -278000 ekin = 1.74143735013812 | erot = 2.28698125838882 | epot = -12.4030415787998 | etot = -8.37462297027286 -279000 ekin = 1.74460802870659 | erot = 2.26806682992254 | epot = -12.3872978285234 | etot = -8.37462296989426 -280000 ekin = 1.74394008412506 | erot = 2.24171314051919 | epot = -12.3602761940833 | etot = -8.37462296943905 -281000 ekin = 1.74088698058238 | erot = 2.21312908436276 | epot = -12.3286390340538 | etot = -8.37462296910862 -282000 ekin = 1.73669656458759 | erot = 2.18704204449549 | epot = -12.2983615778783 | etot = -8.37462296879524 -283000 ekin = 1.73229007371642 | erot = 2.1674467962283 | epot = -12.2743598385788 | etot = -8.37462296863409 -284000 ekin = 1.72792109204571 | erot = 2.15675164213727 | epot = -12.2592957028517 | etot = -8.3746229686687 -285000 ekin = 1.72297480902885 | erot = 2.15537559427272 | epot = -12.2529733722 | etot = -8.37462296889847 -286000 ekin = 1.71598432453051 | erot = 2.16179000838356 | epot = -12.2523973021713 | etot = -8.37462296925726 -287000 ekin = 1.70498524220327 | erot = 2.17315503013682 | epot = -12.2527632419519 | etot = -8.3746229696118 -288000 ekin = 1.68823578051931 | erot = 2.18649203663113 | epot = -12.2493507869527 | etot = -8.37462296980222 -289000 ekin = 1.66510970376189 | erot = 2.19999055777893 | epot = -12.2397232312607 | etot = -8.37462296971986 -290000 ekin = 1.63674302037956 | erot = 2.21381252699311 | epot = -12.2251785167475 | etot = -8.37462296937484 -291000 ekin = 1.60601874197386 | erot = 2.22992661048294 | epot = -12.2105683213532 | etot = -8.37462296889641 -292000 ekin = 1.57682389343734 | erot = 2.25107800691057 | epot = -12.2025248687813 | etot = -8.37462296843336 -293000 ekin = 1.55301992418662 | erot = 2.27950943304582 | epot = -12.2071523254127 | etot = -8.37462296818025 -294000 ekin = 1.53731454048149 | erot = 2.31583078837865 | epot = -12.2277682970263 | etot = -8.37462296816618 -295000 ekin = 1.53083265562476 | erot = 2.35873605655275 | epot = -12.2641916805461 | etot = -8.37462296836864 -296000 ekin = 1.53318706455205 | erot = 2.40528084679052 | epot = -12.3130908800614 | etot = -8.37462296871883 -297000 ekin = 1.54281493583582 | erot = 2.4515193186347 | epot = -12.3689572236279 | etot = -8.3746229691574 -298000 ekin = 1.55733608765083 | erot = 2.49306411731964 | epot = -12.4250231746877 | etot = -8.3746229697172 -299000 ekin = 1.57407386288216 | erot = 2.52498633848796 | epot = -12.4736831715335 | etot = -8.37462297016341 -300000 ekin = 1.59001535759976 | erot = 2.54349315182905 | epot = -12.5081314800013 | etot = -8.37462297057251 -301000 ekin = 1.60189886822585 | erot = 2.54585083166242 | epot = -12.5223726708135 | etot = -8.37462297092524 -302000 ekin = 1.60620251585571 | erot = 2.53039812867702 | epot = -12.5112236158409 | etot = -8.37462297130815 -303000 ekin = 1.59914065240547 | erot = 2.4959828099385 | epot = -12.4697464340451 | etot = -8.37462297170116 -304000 ekin = 1.57679795693713 | erot = 2.44177332378582 | epot = -12.3931942527977 | etot = -8.37462297207474 -305000 ekin = 1.53574304374 | erot = 2.36761905414264 | epot = -12.277985069966 | etot = -8.37462297208332 -306000 ekin = 1.47392866559566 | erot = 2.27453104047961 | epot = -12.1230826782581 | etot = -8.37462297218281 -307000 ekin = 1.39050823398525 | erot = 2.16376504506943 | epot = -11.9288962509197 | etot = -8.37462297186505 -308000 ekin = 1.28961522980533 | erot = 2.03977667258418 | epot = -11.7040148706627 | etot = -8.37462296827321 -309000 ekin = 1.0578293749373 | erot = 1.83361716570716 | epot = -11.2660695010511 | etot = -8.3746229604066 -310000 ekin = 1.14450415448801 | erot = 1.58483272602465 | epot = -11.1039598386899 | etot = -8.37462295817721 -311000 ekin = 1.41922601312433 | erot = 1.45460499880699 | epot = -11.2484540448416 | etot = -8.37462303291028 -312000 ekin = 1.45261330232124 | erot = 1.37611906651625 | epot = -11.2033554015516 | etot = -8.37462303271409 -313000 ekin = 1.4788437717407 | erot = 1.31854286229449 | epot = -11.1720096664209 | etot = -8.37462303238567 -314000 ekin = 1.49756299811573 | erot = 1.28320357876888 | epot = -11.1553896088945 | etot = -8.37462303200986 -315000 ekin = 1.51332559187976 | erot = 1.27043025389328 | epot = -11.1583788774964 | etot = -8.37462303172341 -316000 ekin = 1.5308006111801 | erot = 1.27925593275775 | epot = -11.1846795755428 | etot = -8.37462303160493 -317000 ekin = 1.55378721590878 | erot = 1.30719554367543 | epot = -11.235605791274 | etot = -8.37462303168982 -318000 ekin = 1.58370434541092 | erot = 1.34913652060449 | epot = -11.3074638985388 | etot = -8.3746230325234 -319000 ekin = 1.61943484148271 | erot = 1.39801478359314 | epot = -11.3920726581939 | etot = -8.37462303311803 -320000 ekin = 1.65864783760545 | erot = 1.4469667045913 | epot = -11.4802375759983 | etot = -8.37462303380153 -321000 ekin = 1.6976698384736 | erot = 1.48920524279123 | epot = -11.5614981157299 | etot = -8.3746230344651 -322000 ekin = 1.73222385846077 | erot = 1.51888544570781 | epot = -11.6257323391508 | etot = -8.37462303498217 -323000 ekin = 1.75834700852353 | erot = 1.53202956630854 | epot = -11.6649996100711 | etot = -8.37462303523908 -324000 ekin = 1.77324650046361 | erot = 1.52732597029569 | epot = -11.675195505928 | etot = -8.37462303516871 -325000 ekin = 1.77583924216996 | erot = 1.50655389358471 | epot = -11.6570161705554 | etot = -8.37462303480068 -326000 ekin = 1.76682929376892 | erot = 1.47436928283917 | epot = -11.6158216107568 | etot = -8.37462303414873 -327000 ekin = 1.74834602231152 | erot = 1.43794367202746 | epot = -11.5609127276999 | etot = -8.37462303336097 -328000 ekin = 1.7233110982126 | erot = 1.40578615079696 | epot = -11.5037202815778 | etot = -8.37462303256828 -329000 ekin = 1.69488797673405 | erot = 1.38635580023326 | epot = -11.455866808845 | etot = -8.37462303187764 -330000 ekin = 1.66566513334786 | erot = 1.38702252391897 | epot = -11.4273106886498 | etot = -8.374623031383 -331000 ekin = 1.63732185166234 | erot = 1.41331220646627 | epot = -11.4252570892353 | etot = -8.37462303110665 -332000 ekin = 1.61073968004048 | erot = 1.46826665363454 | epot = -11.4536293647323 | etot = -8.37462303105725 -333000 ekin = 1.58605232106548 | erot = 1.55220559043093 | epot = -11.5128809427306 | etot = -8.37462303123423 -334000 ekin = 1.56284415922383 | erot = 1.66255678080412 | epot = -11.6000239716191 | etot = -8.37462303159115 -335000 ekin = 1.54014240613874 | erot = 1.79443783502712 | epot = -11.7092032732476 | etot = -8.3746230320817 -336000 ekin = 1.51670455216665 | erot = 1.94117931563221 | epot = -11.8325069004485 | etot = -8.37462303264961 -337000 ekin = 1.49128277555588 | erot = 2.09492414345214 | epot = -11.9608299522436 | etot = -8.37462303323563 -338000 ekin = 1.46282625483081 | erot = 2.24735936520887 | epot = -12.0848086538234 | etot = -8.37462303378369 -339000 ekin = 1.43063896798345 | erot = 2.39044100153381 | epot = -12.1957030037652 | etot = -8.37462303424793 -340000 ekin = 1.39448012484058 | erot = 2.51702660358978 | epot = -12.2861297630267 | etot = -8.37462303459637 -341000 ekin = 1.35460313822272 | erot = 2.62135284037423 | epot = -12.3505790134091 | etot = -8.37462303481217 -342000 ekin = 1.3117393686306 | erot = 2.69933546749687 | epot = -12.3856978710184 | etot = -8.37462303489094 -343000 ekin = 1.26704159860242 | erot = 2.74871044551728 | epot = -12.3903750789562 | etot = -8.37462303483653 -344000 ekin = 1.22200654509503 | erot = 2.76906107654538 | epot = -12.3656906562963 | etot = -8.37462303465594 -345000 ekin = 1.17839357225705 | erot = 2.76177689465492 | epot = -12.3147935012698 | etot = -8.3746230343578 -346000 ekin = 1.13814730560313 | erot = 2.72996678569807 | epot = -12.2427371252553 | etot = -8.37462303395411 -347000 ekin = 1.10331757839141 | erot = 2.6783142195391 | epot = -12.1562548313944 | etot = -8.37462303346392 -348000 ekin = 1.07595787263662 | erot = 2.61283600667603 | epot = -12.0634169122307 | etot = -8.37462303291807 -349000 ekin = 1.05798147191725 | erot = 2.54050407789364 | epot = -11.9731085821725 | etot = -8.37462303236165 -350000 ekin = 1.05096760963778 | erot = 2.46871550807945 | epot = -11.8943061495688 | etot = -8.37462303185161 -351000 ekin = 1.05593437429309 | erot = 2.40463774697973 | epot = -11.8351951527212 | etot = -8.37462303144839 -352000 ekin = 1.07311971186499 | erot = 2.35449555191637 | epot = -11.8022382949886 | etot = -8.37462303120719 -353000 ekin = 1.10182415540818 | erot = 2.32288867128187 | epot = -11.7993358578585 | etot = -8.37462303116842 -354000 ekin = 1.14036300464704 | erot = 2.31223409502352 | epot = -11.8272201310208 | etot = -8.37462303135026 -355000 ekin = 1.18615564007902 | erot = 2.3224218596199 | epot = -11.8832005314417 | etot = -8.37462303174276 -356000 ekin = 1.23595386569949 | erot = 2.35076326964177 | epot = -11.9613401676474 | etot = -8.37462303230618 -357000 ekin = 1.28618457758726 | erot = 2.39228504524919 | epot = -12.0530926558101 | etot = -8.37462303297361 -358000 ekin = 1.33335672484132 | erot = 2.44036693764159 | epot = -12.1483466961437 | etot = -8.37462303366077 -359000 ekin = 1.37446611423607 | erot = 2.48763760748889 | epot = -12.236726756006 | etot = -8.37462303428102 -360000 ekin = 1.40733698540188 | erot = 2.52696891747013 | epot = -12.3089289376309 | etot = -8.3746230347589 -361000 ekin = 1.43085230117183 | erot = 2.55266032656637 | epot = -12.3581356626699 | etot = -8.37462303493173 -362000 ekin = 1.44498023419595 | erot = 2.56161192448288 | epot = -12.3812151936925 | etot = -8.37462303501363 -363000 ekin = 1.45080808015525 | erot = 2.55177253018898 | epot = -12.3772036452512 | etot = -8.37462303490697 -364000 ekin = 1.4504698206999 | erot = 2.52283864584182 | epot = -12.347931501182 | etot = -8.37462303464031 -365000 ekin = 1.44693366152056 | erot = 2.47609933176571 | epot = -12.2976560275495 | etot = -8.3746230342632 -366000 ekin = 1.44366094468055 | erot = 2.4140112633753 | epot = -12.2322952418927 | etot = -8.37462303383685 -367000 ekin = 1.44416618229195 | erot = 2.33969773429606 | epot = -12.1584869500116 | etot = -8.3746230334236 -368000 ekin = 1.45154164412086 | erot = 2.25648465084979 | epot = -12.0826493280444 | etot = -8.37462303307378 -369000 ekin = 1.46802482611048 | erot = 2.16757470029764 | epot = -12.0102225592251 | etot = -8.374623032817 -370000 ekin = 1.49468484157928 | erot = 2.07591739973036 | epot = -11.9452252739682 | etot = -8.37462303265854 -371000 ekin = 1.53128479294051 | erot = 1.98426522628833 | epot = -11.8901730518124 | etot = -8.37462303258357 -372000 ekin = 1.57634160155561 | erot = 1.89533626064572 | epot = -11.8463008947682 | etot = -8.37462303256687 -373000 ekin = 1.62736107596654 | erot = 1.81196417168862 | epot = -11.8139482802383 | etot = -8.37462303258315 -374000 ekin = 1.68119274504178 | erot = 1.73713269144164 | epot = -11.7929484690967 | etot = -8.37462303261329 -375000 ekin = 1.73444043052866 | erot = 1.67385884334747 | epot = -11.7829223065195 | etot = -8.3746230326434 -376000 ekin = 1.7838758614395 | erot = 1.62497473906432 | epot = -11.7834736331734 | etot = -8.37462303266957 -377000 ekin = 1.8264818609192 | erot = 1.59275354369267 | epot = -11.7938584374905 | etot = -8.3746230328786 -378000 ekin = 1.85889028460788 | erot = 1.57838589666728 | epot = -11.8118992141862 | etot = -8.37462303291103 -379000 ekin = 1.87974734421377 | erot = 1.58231910072918 | epot = -11.8366894778912 | etot = -8.3746230329482 -380000 ekin = 1.88876618247951 | erot = 1.60397852042908 | epot = -11.8673677359266 | etot = -8.37462303301803 -381000 ekin = 1.88634387025611 | erot = 1.64162253507735 | epot = -11.9025894384722 | etot = -8.37462303313873 -382000 ekin = 1.87329602399998 | erot = 1.69239968364376 | epot = -11.9403187409518 | etot = -8.37462303330804 -383000 ekin = 1.85067766912106 | erot = 1.75260724974019 | epot = -11.9779079523652 | etot = -8.37462303350397 -384000 ekin = 1.81972884480784 | erot = 1.81808771261072 | epot = -12.0124395911118 | etot = -8.37462303369321 -385000 ekin = 1.78192764777047 | erot = 1.8846313378676 | epot = -12.041182019504 | etot = -8.3746230338659 -386000 ekin = 1.73896117301596 | erot = 1.94830024178193 | epot = -12.0618844487821 | etot = -8.37462303398425 -387000 ekin = 1.69261703956648 | erot = 2.00550933075379 | epot = -12.0727494044584 | etot = -8.37462303413813 -388000 ekin = 1.64442362565029 | erot = 2.05290262288177 | epot = -12.0719492828234 | etot = -8.3746230342913 -389000 ekin = 1.59562809726279 | erot = 2.08769097010093 | epot = -12.0579421017191 | etot = -8.37462303435535 -390000 ekin = 1.54727258078745 | erot = 2.10804034821841 | epot = -12.0299359634133 | etot = -8.3746230344074 -391000 ekin = 1.50042668689197 | erot = 2.11301685840032 | epot = -11.9880665795736 | etot = -8.37462303428126 -392000 ekin = 1.45669956782597 | erot = 2.10352612083801 | epot = -11.9348487226021 | etot = -8.37462303393817 -393000 ekin = 1.41857599108996 | erot = 2.0826321347131 | epot = -11.8758311591979 | etot = -8.37462303339481 -394000 ekin = 1.3893261262781 | erot = 2.05528425943378 | epot = -11.8192334184605 | etot = -8.37462303274866 -395000 ekin = 1.37246101478385 | erot = 2.02739319427127 | epot = -11.7744772412142 | etot = -8.37462303215908 -396000 ekin = 1.3707890798786 | erot = 2.00445159240551 | epot = -11.749863704081 | etot = -8.37462303179692 -397000 ekin = 1.38538853999914 | erot = 1.9901130253752 | epot = -11.7501245971563 | etot = -8.37462303178196 -398000 ekin = 1.41490531161682 | erot = 1.98519641778307 | epot = -11.7747247615386 | etot = -8.37462303213875 -399000 ekin = 1.45547085036336 | erot = 1.98743025594694 | epot = -11.8175241391048 | etot = -8.37462303279453 -400000 ekin = 1.50126526406668 | erot = 1.99196444869264 | epot = -11.8678527463719 | etot = -8.37462303361261 -401000 ekin = 1.54549713891568 | erot = 1.99242148352413 | epot = -11.9125416568766 | etot = -8.37462303443679 -402000 ekin = 1.58148802753477 | erot = 1.98217540610567 | epot = -11.9382864687619 | etot = -8.37462303512143 -403000 ekin = 1.60364407572881 | erot = 1.9556344645944 | epot = -11.9339015758642 | etot = -8.37462303554099 -404000 ekin = 1.60823718231487 | erot = 1.90940860689026 | epot = -11.8922688248051 | etot = -8.37462303559999 -405000 ekin = 1.59393186875452 | erot = 1.84321418438557 | epot = -11.8117690883978 | etot = -8.37462303525771 -406000 ekin = 1.56197926550493 | erot = 1.76026394072102 | epot = -11.696866240782 | etot = -8.37462303455608 -407000 ekin = 1.51595319782311 | erot = 1.66689496115276 | epot = -11.5574711925966 | etot = -8.37462303362071 -408000 ekin = 1.46103089399052 | erot = 1.57144700034413 | epot = -11.4071009269554 | etot = -8.37462303262075 -409000 ekin = 1.40302353808213 | erot = 1.48274963105035 | epot = -11.2603962008455 | etot = -8.37462303171298 -410000 ekin = 1.34747963365293 | erot = 1.40871679572301 | epot = -11.1308194603669 | etot = -8.37462303099097 -411000 ekin = 1.24142842928345 | erot = 1.3676589102725 | epot = -10.983710354595 | etot = -8.37462301503906 -412000 ekin = 1.07606206466684 | erot = 1.44463891803659 | epot = -10.895323988422 | etot = -8.37462300571856 -413000 ekin = 1.0469492246958 | erot = 1.51102600613229 | epot = -10.9325982588143 | etot = -8.37462302798624 -414000 ekin = 1.03606467090329 | erot = 1.52895884328701 | epot = -10.9396465423135 | etot = -8.37462302812324 -415000 ekin = 1.03698178421953 | erot = 1.56970634086083 | epot = -10.9813111534877 | etot = -8.37462302840732 -416000 ekin = 1.04842794421656 | erot = 1.63005774223169 | epot = -11.0531087152564 | etot = -8.37462302880815 -417000 ekin = 1.06841333535611 | erot = 1.70571770479117 | epot = -11.1487540694412 | etot = -8.37462302929392 -418000 ekin = 1.09444701005052 | erot = 1.79158405306285 | epot = -11.2606540929514 | etot = -8.374623029838 -419000 ekin = 1.12371544113025 | erot = 1.88200392342439 | epot = -11.3803423949703 | etot = -8.37462303041567 -420000 ekin = 1.15322596863697 | erot = 1.97103956947911 | epot = -11.4988885691119 | etot = -8.37462303099584 -421000 ekin = 1.17996638670183 | erot = 2.05281125535609 | epot = -11.6074006735882 | etot = -8.37462303153032 -422000 ekin = 1.201150629811 | erot = 2.12197272517913 | epot = -11.6977463869433 | etot = -8.37462303195322 -423000 ekin = 1.21456879342709 | erot = 2.17429924607153 | epot = -11.7634910716962 | etot = -8.37462303219755 -424000 ekin = 1.21895541018766 | erot = 2.20725430505394 | epot = -11.8008327474642 | etot = -8.37462303222256 -425000 ekin = 1.21420953470709 | erot = 2.22030001430835 | epot = -11.8091325810571 | etot = -8.37462303204169 -426000 ekin = 1.20134505265786 | erot = 2.21476142814848 | epot = -11.7907295125128 | etot = -8.37462303170646 -427000 ekin = 1.18219319315386 | erot = 2.19340434236612 | epot = -11.7502205668101 | etot = -8.37462303129015 -428000 ekin = 1.15899921940896 | erot = 2.15981652249743 | epot = -11.6934387727642 | etot = -8.37462303085781 -429000 ekin = 1.13415683500777 | erot = 2.11790831242985 | epot = -11.626688176254 | etot = -8.37462302881639 -430000 ekin = 1.11403963820945 | erot = 2.07460238347142 | epot = -11.5632650504412 | etot = -8.37462302876033 -431000 ekin = 1.10124843427927 | erot = 2.03325324115979 | epot = -11.5091247042067 | etot = -8.37462302876769 -432000 ekin = 1.09509673682025 | erot = 1.9941469470348 | epot = -11.463866712691 | etot = -8.3746230288359 -433000 ekin = 1.09463609314599 | erot = 1.9571134858218 | epot = -11.4263726079113 | etot = -8.37462302894346 -434000 ekin = 1.09809472012928 | erot = 1.92111283569796 | epot = -11.3938305852077 | etot = -8.37462302938051 -435000 ekin = 1.10341624338772 | erot = 1.8849214283028 | epot = -11.3629607010957 | etot = -8.37462302940516 -436000 ekin = 1.11020757162788 | erot = 1.84854231975879 | epot = -11.3333729208359 | etot = -8.37462302944924 -437000 ekin = 1.11803889537718 | erot = 1.81186902511188 | epot = -11.3045309499972 | etot = -8.37462302950813 -438000 ekin = 1.12642172160212 | erot = 1.77470718111906 | epot = -11.2757519322947 | etot = -8.37462302957348 -439000 ekin = 1.13485148153857 | erot = 1.73686282079504 | epot = -11.2463373319668 | etot = -8.37462302963316 -440000 ekin = 1.14287335820557 | erot = 1.69826079507258 | epot = -11.2157571829501 | etot = -8.37462302967201 -441000 ekin = 1.15016795453 | erot = 1.65908318343106 | epot = -11.1838741676308 | etot = -8.37462302966978 -442000 ekin = 1.15664284201482 | erot = 1.6199231351832 | epot = -11.1511890068214 | etot = -8.37462302962339 -443000 ekin = 1.16253418069017 | erot = 1.58179210099589 | epot = -11.1189493112081 | etot = -8.37462302952203 -444000 ekin = 1.16846798531274 | erot = 1.54614466613438 | epot = -11.0892356808159 | etot = -8.37462302936875 -445000 ekin = 1.17546820346638 | erot = 1.51479732961113 | epot = -11.0648885622563 | etot = -8.37462302917878 -446000 ekin = 1.18488743024717 | erot = 1.48973802088361 | epot = -11.0492484801107 | etot = -8.37462302897993 -447000 ekin = 1.19824347153684 | erot = 1.4728428998067 | epot = -11.045709400153 | etot = -8.37462302880946 -448000 ekin = 1.21696535091614 | erot = 1.46554765995659 | epot = -11.057136039583 | etot = -8.37462302871022 -449000 ekin = 1.24207954598622 | erot = 1.4685127109392 | epot = -11.0852152856451 | etot = -8.37462302871963 -450000 ekin = 1.27389445230429 | erot = 1.48136016742347 | epot = -11.1298776485977 | etot = -8.37462302886998 -451000 ekin = 1.31179903842897 | erot = 1.50255470267787 | epot = -11.1889767701169 | etot = -8.37462302901007 -452000 ekin = 1.35460859520486 | erot = 1.52989164327214 | epot = -11.2591232679092 | etot = -8.37462302943224 -453000 ekin = 1.39989469250173 | erot = 1.55983588432776 | epot = -11.3343536067683 | etot = -8.37462302993882 -454000 ekin = 1.44437957549661 | erot = 1.58822152329951 | epot = -11.4072241292539 | etot = -8.37462303045782 -455000 ekin = 1.48456015878224 | erot = 1.61103616004378 | epot = -11.4702193497299 | etot = -8.37462303090385 -456000 ekin = 1.51733329615318 | erot = 1.62510652435346 | epot = -11.517062851697 | etot = -8.37462303119032 -457000 ekin = 1.5402924579761 | erot = 1.62854015385613 | epot = -11.5434556431069 | etot = -8.37462303127466 -458000 ekin = 1.55209787062734 | erot = 1.62122255615373 | epot = -11.5479434578271 | etot = -8.37462303104604 -459000 ekin = 1.55414659187724 | erot = 1.60571991112735 | epot = -11.534489533587 | etot = -8.37462303058242 -460000 ekin = 1.54960099436809 | erot = 1.58640018749714 | epot = -11.5106242118318 | etot = -8.37462302996654 -461000 ekin = 1.54273124224903 | erot = 1.56872252266296 | epot = -11.4860767942369 | etot = -8.37462302932495 -462000 ekin = 1.53795589449111 | erot = 1.5582592991952 | epot = -11.4708382224909 | etot = -8.37462302880455 -463000 ekin = 1.53875903307997 | erot = 1.55959299575739 | epot = -11.4729750573638 | etot = -8.3746230285264 -464000 ekin = 1.5468202951189 | erot = 1.57534186894895 | epot = -11.4967851926234 | etot = -8.37462302855553 -465000 ekin = 1.5616294650255 | erot = 1.60564212072996 | epot = -11.5418946146276 | etot = -8.37462302887219 -466000 ekin = 1.58070265304393 | erot = 1.64822662156127 | epot = -11.603552303988 | etot = -8.37462302938276 -467000 ekin = 1.60035208027376 | erot = 1.69905719079026 | epot = -11.6740323010118 | etot = -8.37462302994776 -468000 ekin = 1.61673623107391 | erot = 1.75335443246779 | epot = -11.7447136939717 | etot = -8.37462303042997 -469000 ekin = 1.6268308500714 | erot = 1.80670922025666 | epot = -11.8081631010573 | etot = -8.37462303072922 -470000 ekin = 1.62907239972708 | erot = 1.85596584024088 | epot = -11.8596612707757 | etot = -8.37462303080778 -471000 ekin = 1.62354687373172 | erot = 1.89966129170781 | epot = -11.8978311961317 | etot = -8.37462303069216 -472000 ekin = 1.61170510379399 | erot = 1.93800410341128 | epot = -11.9243322376449 | etot = -8.37462303043963 -473000 ekin = 1.59590324450823 | erot = 1.97246730642068 | epot = -11.942993581055 | etot = -8.37462303012609 -474000 ekin = 1.57886523181115 | erot = 2.0052614988155 | epot = -11.9587497604446 | etot = -8.3746230298179 -475000 ekin = 1.56312071578843 | erot = 2.03882982960528 | epot = -11.9765735749592 | etot = -8.37462302956554 -476000 ekin = 1.55063074695033 | erot = 2.07545668637289 | epot = -12.0007104627126 | etot = -8.37462302938941 -477000 ekin = 1.54263588410755 | erot = 2.1170423117264 | epot = -12.0343012251352 | etot = -8.37462302930124 -478000 ekin = 1.53956151541937 | erot = 2.16493101565526 | epot = -12.0791155603799 | etot = -8.37462302930528 -479000 ekin = 1.54104337297899 | erot = 2.21977101927769 | epot = -12.1354374216606 | etot = -8.37462302940391 -480000 ekin = 1.54600976096935 | erot = 2.28138261400517 | epot = -12.2020154045697 | etot = -8.37462302959523 -481000 ekin = 1.5528060602472 | erot = 2.34867771789131 | epot = -12.2761068080046 | etot = -8.37462302986605 -482000 ekin = 1.55937339634702 | erot = 2.41971772771426 | epot = -12.3537141542448 | etot = -8.3746230301835 -483000 ekin = 1.56350104452675 | erot = 2.49198464322954 | epot = -12.4301087182516 | etot = -8.37462303049528 -484000 ekin = 1.56314467772452 | erot = 2.56280026280573 | epot = -12.5005679712779 | etot = -8.37462303074763 -485000 ekin = 1.55677099189244 | erot = 2.62990187864922 | epot = -12.5612959014245 | etot = -8.37462303088287 -486000 ekin = 1.54362230241359 | erot = 2.69196691951186 | epot = -12.6102122528172 | etot = -8.37462303089175 -487000 ekin = 1.5238104379152 | erot = 2.74866369544762 | epot = -12.6470971641607 | etot = -8.37462303079786 -488000 ekin = 1.49822858843879 | erot = 2.80041322794163 | epot = -12.6732648470306 | etot = -8.37462303065017 -489000 ekin = 1.46832177710635 | erot = 2.84792010719105 | epot = -12.6908649147994 | etot = -8.37462303050195 -490000 ekin = 1.43580907600596 | erot = 2.89167668868156 | epot = -12.7021087950802 | etot = -8.37462303039268 -491000 ekin = 1.40244626498158 | erot = 2.9316206813094 | epot = -12.7086899766291 | etot = -8.37462303033812 -492000 ekin = 1.36987596423118 | erot = 2.96703118868649 | epot = -12.7115301832508 | etot = -8.37462303033312 -493000 ekin = 1.33956200675437 | erot = 2.99664446239339 | epot = -12.7108294995088 | etot = -8.37462303036106 -494000 ekin = 1.3127681632086 | erot = 3.01889804551742 | epot = -12.7062892391324 | etot = -8.37462303040635 -495000 ekin = 1.29052832589597 | erot = 3.03218505524697 | epot = -12.6973364116059 | etot = -8.37462303046299 -496000 ekin = 1.27356858864283 | erot = 3.0350229857791 | epot = -12.6832146049601 | etot = -8.37462303053819 -497000 ekin = 1.26217859738849 | erot = 3.02610963123598 | epot = -12.6629112592681 | etot = -8.37462303064358 -498000 ekin = 1.25609176092335 | erot = 3.00437387242604 | epot = -12.6350886640705 | etot = -8.37462303072112 -499000 ekin = 1.25448433544045 | erot = 2.96925958209619 | epot = -12.5983669483989 | etot = -8.37462303086226 -500000 ekin = 1.25592311954879 | erot = 2.92052794168349 | epot = -12.5510740922054 | etot = -8.37462303097314 -501000 ekin = 1.25866262015632 | erot = 2.85877857413469 | epot = -12.4920642252919 | etot = -8.37462303100091 -502000 ekin = 1.2610103010417 | erot = 2.78589367847612 | epot = -12.421527010423 | etot = -8.3746230309052 -503000 ekin = 1.26168224098171 | erot = 2.70525686265903 | epot = -12.3415621343142 | etot = -8.37462303067344 -504000 ekin = 1.26006875272983 | erot = 2.62162663921981 | epot = -12.2563184222836 | etot = -8.37462303033399 -505000 ekin = 1.25635230634192 | erot = 2.5406610185081 | epot = -12.1716363547687 | etot = -8.3746230299187 -506000 ekin = 1.25147361583174 | erot = 2.46829686832129 | epot = -12.0943935136462 | etot = -8.37462302949319 -507000 ekin = 1.24695832252164 | erot = 2.40991559866122 | epot = -12.0314969503117 | etot = -8.37462302912883 -508000 ekin = 1.24460011261649 | erot = 2.36947588934202 | epot = -11.9886990309674 | etot = -8.37462302900885 -509000 ekin = 1.24584437164828 | erot = 2.34837731731217 | epot = -11.9688447179543 | etot = -8.37462302899384 -510000 ekin = 1.25172041123361 | erot = 2.34550382347579 | epot = -11.9718472639353 | etot = -8.37462302922588 -511000 ekin = 1.26248317250715 | erot = 2.35680066398031 | epot = -11.9939068661965 | etot = -8.37462302970907 -512000 ekin = 1.27739486770184 | erot = 2.3752978884897 | epot = -12.0273157865857 | etot = -8.37462303039418 -513000 ekin = 1.29481021504986 | erot = 2.39185405428514 | epot = -12.0612873005101 | etot = -8.37462303117506 -514000 ekin = 1.31250889880426 | erot = 2.39651406027419 | epot = -12.0836459909739 | etot = -8.37462303189546 -515000 ekin = 1.32825052581585 | erot = 2.38037057726031 | epot = -12.0832441354508 | etot = -8.37462303237461 -516000 ekin = 1.34045831429004 | erot = 2.33760267994477 | epot = -12.0526840266922 | etot = -8.37462303245741 -517000 ekin = 1.34883924084187 | erot = 2.26713155444233 | epot = -11.9905938273613 | etot = -8.37462303207706 -518000 ekin = 1.35468550683679 | erot = 2.17326127006567 | epot = -11.9025698081983 | etot = -8.37462303129585 -519000 ekin = 1.36067339624038 | erot = 2.06494828515103 | epot = -11.8002447116801 | etot = -8.37462303028865 -520000 ekin = 1.37018582822438 | erot = 1.95390329836061 | epot = -11.6987121558631 | etot = -8.3746230292781 -521000 ekin = 1.38639579380191 | erot = 1.85221057840952 | epot = -11.6132294006716 | etot = -8.37462302846015 -522000 ekin = 1.41141432490479 | erot = 1.77022445533383 | epot = -11.5562618081968 | etot = -8.37462302795815 -523000 ekin = 1.44572356453344 | erot = 1.71520045870257 | epot = -11.5355470510526 | etot = -8.37462302781656 -524000 ekin = 1.48798145409679 | erot = 1.69073008317396 | epot = -11.5533345652857 | etot = -8.37462302801491 -525000 ekin = 1.53517683781673 | erot = 1.6968029606332 | epot = -11.6066028269435 | etot = -8.37462302849353 -526000 ekin = 1.58304900119248 | erot = 1.73025509475185 | epot = -11.6879271251181 | etot = -8.37462302917376 -527000 ekin = 1.62665879649442 | erot = 1.78540941264019 | epot = -11.7866912391056 | etot = -8.374623029971 -528000 ekin = 1.66100783108954 | erot = 1.8548065480344 | epot = -11.890437409923 | etot = -8.37462303079904 -529000 ekin = 1.68163863412964 | erot = 1.93001159413482 | epot = -11.9862732598315 | etot = -8.37462303156707 -530000 ekin = 1.6851862302745 | erot = 2.00252460865783 | epot = -12.0623338711126 | etot = -8.37462303218029 -531000 ekin = 1.66986059685934 | erot = 2.06478669656075 | epot = -12.1092703259691 | etot = -8.374623032549 -532000 ekin = 1.63581226896463 | erot = 2.1111667918467 | epot = -12.1216020934218 | etot = -8.37462303261044 -533000 ekin = 1.58529617178013 | erot = 2.13870511838882 | epot = -12.0986243225211 | etot = -8.37462303235218 -534000 ekin = 1.52254564095829 | erot = 2.14737698822929 | epot = -12.0445456610111 | etot = -8.37462303182353 -535000 ekin = 1.45332420577031 | erot = 2.13977370493955 | epot = -11.9677209418325 | etot = -8.37462303112261 -536000 ekin = 1.38421691011895 | erot = 2.12031314070428 | epot = -11.8791530811919 | etot = -8.37462303036864 -537000 ekin = 1.32180342899929 | erot = 2.09425520394406 | epot = -11.7906816626133 | etot = -8.37462302966991 -538000 ekin = 1.27187743420573 | erot = 2.06681107588934 | epot = -11.7133115391993 | etot = -8.37462302910426 -539000 ekin = 1.23883846279537 | erot = 2.04251647933667 | epot = -11.6559779708476 | etot = -8.37462302871558 -540000 ekin = 1.22531302703425 | erot = 2.02488499742798 | epot = -11.6248210529832 | etot = -8.37462302852096 -541000 ekin = 1.23199882291205 | erot = 2.01625749304676 | epot = -11.6228793444808 | etot = -8.37462302852195 -542000 ekin = 1.25769219451248 | erot = 2.01774880495238 | epot = -11.6500640281746 | etot = -8.37462302870978 -543000 ekin = 1.29945731407308 | erot = 2.02924170402515 | epot = -11.7033220471641 | etot = -8.37462302906591 -544000 ekin = 1.35291512122318 | erot = 2.04944893327204 | epot = -11.7769870840498 | etot = -8.37462302955459 -545000 ekin = 1.41265384122289 | erot = 2.07611668223704 | epot = -11.8633935535769 | etot = -8.37462303011699 -546000 ekin = 1.47277167575315 | erot = 2.10644216881038 | epot = -11.9538368752322 | etot = -8.37462303066866 -547000 ekin = 1.52754093319635 | erot = 2.13770468829281 | epot = -12.0398686526028 | etot = -8.37462303111365 -548000 ekin = 1.57213155238919 | erot = 2.16798237176649 | epot = -12.1147369555237 | etot = -8.37462303136797 -549000 ekin = 1.60327488859445 | erot = 2.19671767496084 | epot = -12.1746155949423 | etot = -8.37462303138697 -550000 ekin = 1.61972434376709 | erot = 2.22489244333565 | epot = -12.219239818284 | etot = -8.37462303118126 -551000 ekin = 1.62240013870483 | erot = 2.25470593136133 | epot = -12.2517291008792 | etot = -8.37462303081309 -552000 ekin = 1.61417495562361 | erot = 2.28884205647118 | epot = -12.2776400424738 | etot = -8.37462303037905 -553000 ekin = 1.59932782091749 | erot = 2.32954987377768 | epot = -12.3035007246832 | etot = -8.37462302998807 -554000 ekin = 1.5827459906671 | erot = 2.3777881761324 | epot = -12.3351571965401 | etot = -8.37462302974062 -555000 ekin = 1.56899856385031 | erot = 2.43263226771804 | epot = -12.3762538612779 | etot = -8.37462302970954 -556000 ekin = 1.56145041157602 | erot = 2.49106505511668 | epot = -12.4271384966169 | etot = -8.37462302992416 -557000 ekin = 1.56197837218677 | erot = 2.54829507223601 | epot = -12.4848964746456 | etot = -8.37462303022277 -558000 ekin = 1.57029216551734 | erot = 2.59810209182387 | epot = -12.5430172882088 | etot = -8.37462303086757 -559000 ekin = 1.58339818320791 | erot = 2.63367391511495 | epot = -12.5916951298592 | etot = -8.3746230315363 -560000 ekin = 1.59712770481022 | erot = 2.64904697988658 | epot = -12.6207977168081 | etot = -8.37462303211135 -561000 ekin = 1.60698123343006 | erot = 2.64009683894503 | epot = -12.6217011048634 | etot = -8.37462303248831 -562000 ekin = 1.60896027782097 | erot = 2.60532700120818 | epot = -12.5889103116217 | etot = -8.37462303259257 -563000 ekin = 1.60023696633043 | erot = 2.54649193869621 | epot = -12.5213519373451 | etot = -8.37462303231848 -564000 ekin = 1.57955774677214 | erot = 2.46891092806291 | epot = -12.4230917066634 | etot = -8.37462303182835 -565000 ekin = 1.54734561566674 | erot = 2.38031455632116 | epot = -12.3022832030957 | etot = -8.3746230311078 -566000 ekin = 1.5055446855442 | erot = 2.29049479450215 | epot = -12.1706625102933 | etot = -8.37462303024697 -567000 ekin = 1.45732250665219 | erot = 2.21025028826183 | epot = -12.0421958242629 | etot = -8.37462302934887 -568000 ekin = 1.40671207380929 | erot = 2.15003703753047 | epot = -11.9313721398977 | etot = -8.3746230285579 -569000 ekin = 1.35794157949263 | erot = 2.11775595086814 | epot = -11.8503205583487 | etot = -8.37462302798794 -570000 ekin = 1.31523212119468 | erot = 2.11799693943003 | epot = -11.8078520883709 | etot = -8.37462302774614 -571000 ekin = 1.28243871605086 | erot = 2.15081941192853 | epot = -11.8078811559413 | etot = -8.37462302796192 -572000 ekin = 1.26220633019376 | erot = 2.2102703424972 | epot = -11.8470997013807 | etot = -8.37462302868972 -573000 ekin = 1.25525341535257 | erot = 2.28456705415208 | epot = -11.9144434992943 | etot = -8.37462302978967 -574000 ekin = 1.26030251434112 | erot = 2.35813787036021 | epot = -11.9930634156831 | etot = -8.37462303098173 -575000 ekin = 1.2747321562316 | erot = 2.41511328226678 | epot = -12.0644684704335 | etot = -8.37462303193515 -576000 ekin = 1.29562562245951 | erot = 2.44294920216406 | epot = -12.1131978571128 | etot = -8.37462303248922 -577000 ekin = 1.32065634432137 | erot = 2.4343858678001 | epot = -12.129665244697 | etot = -8.37462303257555 -578000 ekin = 1.34847271375488 | erot = 2.38804498568619 | epot = -12.1111407317151 | etot = -8.37462303227407 -579000 ekin = 1.37859640731489 | erot = 2.30759327889185 | epot = -12.0608127179344 | etot = -8.37462303172763 -580000 ekin = 1.41115339286507 | erot = 2.20016188412019 | epot = -11.9859383079394 | etot = -8.37462303095417 -581000 ekin = 1.44674776515311 | erot = 2.07475133368239 | epot = -11.8961221291764 | etot = -8.3746230303409 -582000 ekin = 1.4851482181056 | erot = 1.94050793885046 | epot = -11.8002791867472 | etot = -8.37462302979113 -583000 ekin = 1.52576266955674 | erot = 1.80603709651288 | epot = -11.7064227954087 | etot = -8.37462302933907 -584000 ekin = 1.56772288057633 | erot = 1.67887072897788 | epot = -11.6212166385574 | etot = -8.37462302900324 -585000 ekin = 1.60990333959043 | erot = 1.56509115871858 | epot = -11.5496175271048 | etot = -8.37462302879577 -586000 ekin = 1.65096359832029 | erot = 1.46905708282353 | epot = -11.4946437098695 | etot = -8.37462302872568 -587000 ekin = 1.68940411634564 | erot = 1.39319741551335 | epot = -11.4572245606547 | etot = -8.37462302879574 -588000 ekin = 1.7236417052592 | erot = 1.33790137443014 | epot = -11.4361661086849 | etot = -8.37462302899558 -589000 ekin = 1.75212209151151 | erot = 1.30158756259673 | epot = -11.4283326833832 | etot = -8.37462302927499 -590000 ekin = 1.7734877690591 | erot = 1.28111987725434 | epot = -11.4292306759286 | etot = -8.37462302961515 -591000 ekin = 1.78679652583164 | erot = 1.27228388602452 | epot = -11.4337034417691 | etot = -8.37462302991292 -592000 ekin = 1.79174476961307 | erot = 1.27074179820056 | epot = -11.4371095979203 | etot = -8.37462303010663 -593000 ekin = 1.78882244318556 | erot = 1.27295060806053 | epot = -11.4363960813899 | etot = -8.37462303014385 -594000 ekin = 1.77931578999128 | erot = 1.27682752830015 | epot = -11.4307663483171 | etot = -8.37462303002563 -595000 ekin = 1.76511936071165 | erot = 1.28196044220613 | epot = -11.4217028327155 | etot = -8.37462302979776 -596000 ekin = 1.74839643258916 | erot = 1.28931412525878 | epot = -11.4123335873789 | etot = -8.37462302953091 -597000 ekin = 1.73114837528962 | erot = 1.30076368908067 | epot = -11.4065350936649 | etot = -8.37462302929462 -598000 ekin = 1.71482586357112 | erot = 1.31808503745119 | epot = -11.4075339301702 | etot = -8.37462302914792 -599000 ekin = 1.70035612855311 | erot = 1.34256499056023 | epot = -11.4175441481798 | etot = -8.37462302906646 -600000 ekin = 1.68813838895978 | erot = 1.37518403996367 | epot = -11.4379454579681 | etot = -8.37462302904461 -601000 ekin = 1.67802155271441 | erot = 1.41656361607937 | epot = -11.4692081979158 | etot = -8.37462302912207 -602000 ekin = 1.66952241262264 | erot = 1.4666430273455 | epot = -11.5107884691303 | etot = -8.37462302916217 -603000 ekin = 1.66207455080015 | erot = 1.52486246590599 | epot = -11.5615600459972 | etot = -8.3746230292911 -604000 ekin = 1.65429274424403 | erot = 1.59090716726236 | epot = -11.6198229408972 | etot = -8.37462302939085 -605000 ekin = 1.64513458460529 | erot = 1.66451963176718 | epot = -11.6842772458403 | etot = -8.37462302946786 -606000 ekin = 1.63397297141698 | erot = 1.74533329764484 | epot = -11.7539292986205 | etot = -8.3746230295587 -607000 ekin = 1.62046446185711 | erot = 1.83246852419141 | epot = -11.8275560158107 | etot = -8.37462302976218 -608000 ekin = 1.60415138615035 | erot = 1.92384516554888 | epot = -11.9026195817841 | etot = -8.37462303008485 -609000 ekin = 1.58416607277181 | erot = 2.01562004721373 | epot = -11.9744091506942 | etot = -8.37462303070865 -610000 ekin = 1.55892234884572 | erot = 2.10126039812651 | epot = -12.0348057783744 | etot = -8.37462303140216 -611000 ekin = 1.52586403282394 | erot = 2.17351542350385 | epot = -12.0740024883752 | etot = -8.37462303204737 -612000 ekin = 1.48252796781607 | erot = 2.22604744671485 | epot = -12.08319844693 | etot = -8.37462303239904 -613000 ekin = 1.42777710478085 | erot = 2.25549715886452 | epot = -12.0578972959105 | etot = -8.37462303226511 -614000 ekin = 1.3628430267639 | erot = 2.26309761368147 | epot = -12.0005636720633 | etot = -8.3746230316179 -615000 ekin = 1.29166682111812 | erot = 2.25472033316445 | epot = -11.9210101848959 | etot = -8.37462303061333 -616000 ekin = 1.22033159946011 | erot = 2.23929049959926 | epot = -11.8342451285637 | etot = -8.37462302950437 -617000 ekin = 1.15585313013231 | erot = 2.22643765863228 | epot = -11.7569138172907 | etot = -8.3746230285261 -618000 ekin = 1.10482633868852 | erot = 2.22445549379376 | epot = -11.7039048603085 | etot = -8.37462302782626 -619000 ekin = 1.07233800596022 | erot = 2.23915844396351 | epot = -11.6861194773919 | etot = -8.37462302746814 -620000 ekin = 1.06133969548983 | erot = 2.27356598266004 | epot = -11.7095287055634 | etot = -8.37462302741356 -621000 ekin = 1.07250328126401 | erot = 2.32827640438157 | epot = -11.7754027132578 | etot = -8.37462302761218 -622000 ekin = 1.1044829924491 | erot = 2.40202886261627 | epot = -11.8811348830564 | etot = -8.374623027991 -623000 ekin = 1.15443583440766 | erot = 2.49214268564081 | epot = -12.0212015485464 | etot = -8.37462302849796 -624000 ekin = 1.21858504498424 | erot = 2.5947997927632 | epot = -12.18800786685 | etot = -8.37462302910256 -625000 ekin = 1.29260009293184 | erot = 2.70513041487812 | epot = -12.3723535376525 | etot = -8.37462302984255 -626000 ekin = 1.37166908701492 | erot = 2.81669294847818 | epot = -12.5629850662672 | etot = -8.37462303077413 -627000 ekin = 1.45036408326109 | erot = 2.92095656626005 | epot = -12.7459436814237 | etot = -8.37462303190255 -628000 ekin = 1.52265779658264 | erot = 3.00738157699458 | epot = -12.9046624066692 | etot = -8.37462303309196 -629000 ekin = 1.58251554245296 | erot = 3.06484099788415 | epot = -13.0219795743847 | etot = -8.3746230340476 -630000 ekin = 1.62514418880762 | erot = 3.08443014421921 | epot = -13.0841973674672 | etot = -8.37462303444039 -631000 ekin = 1.64954255051894 | erot = 3.06336922299649 | epot = -13.0875348072763 | etot = -8.37462303376085 -632000 ekin = 1.65761419154519 | erot = 3.00573585957028 | epot = -13.0379730840961 | etot = -8.37462303298061 -633000 ekin = 1.6517479509391 | erot = 2.91965232775885 | epot = -12.9460233106084 | etot = -8.37462303191049 -634000 ekin = 1.63566753657902 | erot = 2.81604656740808 | epot = -12.8263371348676 | etot = -8.3746230308805 -635000 ekin = 1.61303222683961 | erot = 2.70552755469806 | epot = -12.6931828116427 | etot = -8.37462303010504 -636000 ekin = 1.58646965555962 | erot = 2.5963371949764 | epot = -12.5574298801698 | etot = -8.37462302963381 -637000 ekin = 1.55730595136398 | erot = 2.49385627804023 | epot = -12.4257852588016 | etot = -8.37462302939739 -638000 ekin = 1.52584911625133 | erot = 2.40123459740287 | epot = -12.3017067429364 | etot = -8.37462302928216 -639000 ekin = 1.49192497641185 | erot = 2.32043250456993 | epot = -12.1869805101672 | etot = -8.37462302918542 -640000 ekin = 1.45541378442356 | erot = 2.25314232064229 | epot = -12.0831791341069 | etot = -8.374623029041 -641000 ekin = 1.41664919926921 | erot = 2.20135144253767 | epot = -11.9926236706291 | etot = -8.37462302882226 -642000 ekin = 1.376631358572 | erot = 2.16751840710179 | epot = -11.918772794211 | etot = -8.37462302853725 -643000 ekin = 1.33719601643057 | erot = 2.15436138730356 | epot = -11.8661804319133 | etot = -8.37462302817919 -644000 ekin = 1.30095460066741 | erot = 2.16433354913846 | epot = -11.839911177714 | etot = -8.37462302790811 -645000 ekin = 1.27009047740861 | erot = 2.19964354153175 | epot = -11.8443570466466 | etot = -8.37462302770626 -646000 ekin = 1.24673444984187 | erot = 2.26154821905476 | epot = -11.8829056965369 | etot = -8.37462302764027 -647000 ekin = 1.23265873216219 | erot = 2.34972644270293 | epot = -11.9570082026423 | etot = -8.37462302777716 -648000 ekin = 1.2285470414815 | erot = 2.46146984669589 | epot = -12.0646399168505 | etot = -8.37462302867306 -649000 ekin = 1.2312343827645 | erot = 2.5891828411036 | epot = -12.1950402535055 | etot = -8.37462302963742 -650000 ekin = 1.23733747326857 | erot = 2.72274115030274 | epot = -12.3347016542761 | etot = -8.37462303070479 -651000 ekin = 1.2428991851106 | erot = 2.85114575375435 | epot = -12.4686679705912 | etot = -8.37462303172626 -652000 ekin = 1.24424620799569 | erot = 2.96370857038951 | epot = -12.582577810847 | etot = -8.37462303246178 -653000 ekin = 1.23918232849206 | erot = 3.05217314602615 | epot = -12.6659785072747 | etot = -8.37462303275648 -654000 ekin = 1.22772861476413 | erot = 3.11212236728161 | epot = -12.7144740146629 | etot = -8.37462303261719 -655000 ekin = 1.21201905899387 | erot = 3.14303840851451 | epot = -12.7296804996997 | etot = -8.37462303219133 -656000 ekin = 1.1954374432854 | erot = 3.14720435564397 | epot = -12.7172648305973 | etot = -8.37462303166789 -657000 ekin = 1.18149305106227 | erot = 3.12826014301131 | epot = -12.6843762252558 | etot = -8.37462303118225 -658000 ekin = 1.17296379520024 | erot = 3.09016086422142 | epot = -12.6377476902079 | etot = -8.37462303078623 -659000 ekin = 1.17154758057418 | erot = 3.03675236921232 | epot = -12.582922980259 | etot = -8.37462303047247 -660000 ekin = 1.17794903027368 | erot = 2.97172379744613 | epot = -12.5242958579375 | etot = -8.37462303021774 -661000 ekin = 1.19217998580361 | erot = 2.89858436848302 | epot = -12.465387384301 | etot = -8.37462303001441 -662000 ekin = 1.21385724617909 | erot = 2.8204360835798 | epot = -12.4089163596437 | etot = -8.37462302988477 -663000 ekin = 1.24235148672387 | erot = 2.73948706946881 | epot = -12.3564615860714 | etot = -8.3746230298787 -664000 ekin = 1.27672733537756 | erot = 2.65640555000488 | epot = -12.3077559154361 | etot = -8.37462303005371 -665000 ekin = 1.3155133703301 | erot = 2.56977925410127 | epot = -12.259915654865 | etot = -8.37462303043361 -666000 ekin = 1.35644708325268 | erot = 2.47610382427562 | epot = -12.2071739384901 | etot = -8.37462303096184 -667000 ekin = 1.39640549571966 | erot = 2.37072397310103 | epot = -12.141752500303 | etot = -8.37462303148232 -668000 ekin = 1.43167926156719 | erot = 2.24978389246461 | epot = -12.0560861858188 | etot = -8.37462303178698 -669000 ekin = 1.45855421041098 | erot = 2.1125387740665 | epot = -11.9457160161998 | etot = -8.3746230317223 -670000 ekin = 1.4739508646895 | erot = 1.96284004635527 | epot = -11.811413942324 | etot = -8.37462303127918 -671000 ekin = 1.47583917683516 | erot = 1.80887360748583 | epot = -11.6593358149112 | etot = -8.37462303059023 -672000 ekin = 1.46334042173585 | erot = 1.66127989926278 | epot = -11.4992433508348 | etot = -8.37462302983621 -673000 ekin = 1.43665130212379 | erot = 1.53074210399054 | epot = -11.3420164352628 | etot = -8.37462302914845 -674000 ekin = 1.39696147641158 | erot = 1.4261974886037 | epot = -11.1977819935895 | etot = -8.37462302857419 -675000 ekin = 1.34640262234309 | erot = 1.35413730294751 | epot = -11.0751629533952 | etot = -8.37462302810457 -676000 ekin = 1.28794616800361 | erot = 1.31873912036471 | epot = -10.9813083160886 | etot = -8.3746230277203 -677000 ekin = 1.22516961115512 | erot = 1.32230065786699 | epot = -10.9220932964427 | etot = -8.3746230274206 -678000 ekin = 1.16189722958258 | erot = 1.36556643967189 | epot = -10.9020866964826 | etot = -8.3746230272281 -679000 ekin = 1.10179124612821 | erot = 1.44777635009357 | epot = -10.9241906234063 | etot = -8.37462302718452 -680000 ekin = 1.04797419612249 | erot = 1.56642353037808 | epot = -10.9890207538446 | etot = -8.37462302734408 -681000 ekin = 1.0027227986418 | erot = 1.71676662170909 | epot = -11.0941124481197 | etot = -8.37462302776882 -682000 ekin = 0.967238825856233 | erot = 1.8911823872756 | epot = -11.2330442416469 | etot = -8.37462302851509 -683000 ekin = 0.941511133160514 | erot = 2.07856636781677 | epot = -11.3947005305749 | etot = -8.37462302959759 -684000 ekin = 0.924337639173223 | erot = 2.26421473260651 | epot = -11.563175402715 | etot = -8.37462303093528 -685000 ekin = 0.913629093908647 | erot = 2.43080490188115 | epot = -11.7190570280992 | etot = -8.37462303230945 -686000 ekin = 0.907072709288103 | erot = 2.5609064397186 | epot = -11.8426021824015 | etot = -8.37462303339479 -687000 ekin = 0.903027971000719 | erot = 2.64065323918573 | epot = -11.9183042440776 | etot = -8.37462303389114 -688000 ekin = 0.901265997346188 | erot = 2.6631528356665 | epot = -11.9390418666978 | etot = -8.37462303368509 -689000 ekin = 0.903127291409492 | erot = 2.62989920641101 | epot = -11.9076495307305 | etot = -8.37462303290999 -690000 ekin = 0.911003410961571 | erot = 2.54949432632226 | epot = -11.8351207691344 | etot = -8.37462303185061 -691000 ekin = 0.927482290198771 | erot = 2.4345890933302 | epot = -11.7366944143114 | etot = -8.3746230307824 -692000 ekin = 0.954629968086057 | erot = 2.29871133595466 | epot = -11.6279643338859 | etot = -8.3746230298452 -693000 ekin = 0.993689842549661 | erot = 2.15457291081397 | epot = -11.5228857825773 | etot = -8.3746230292137 -694000 ekin = 1.04477766676423 | erot = 2.01224824489153 | epot = -11.4316489404319 | etot = -8.37462302877615 -695000 ekin = 1.10717972560328 | erot = 1.87902519875939 | epot = -11.360827952868 | etot = -8.37462302850538 -696000 ekin = 1.17962988094485 | erot = 1.76021636431916 | epot = -11.3144692736453 | etot = -8.37462302838133 -697000 ekin = 1.2603450806723 | erot = 1.6593933195001 | epot = -11.2943614285665 | etot = -8.37462302839413 -698000 ekin = 1.34700634148289 | erot = 1.57856058320758 | epot = -11.300189953228 | etot = -8.37462302853757 -699000 ekin = 1.43673776972643 | erot = 1.51829388886952 | epot = -11.3296546873983 | etot = -8.37462302880231 -700000 ekin = 1.52614311404927 | erot = 1.4778859710023 | epot = -11.3786521142197 | etot = -8.37462302916816 -701000 ekin = 1.61113170993981 | erot = 1.45542937143897 | epot = -11.441184111167 | etot = -8.37462302978825 -702000 ekin = 1.68654811959934 | erot = 1.44774835139973 | epot = -11.5089195013107 | etot = -8.37462303031159 -703000 ekin = 1.74804176728682 | erot = 1.45137774866603 | epot = -11.5740425467015 | etot = -8.37462303074865 -704000 ekin = 1.79223863051471 | erot = 1.463266771069 | epot = -11.6301284325925 | etot = -8.3746230310088 -705000 ekin = 1.81722742450292 | erot = 1.48152907261418 | epot = -11.6733795281508 | etot = -8.37462303103365 -706000 ekin = 1.82282717411087 | erot = 1.50598222607883 | epot = -11.7034324310159 | etot = -8.37462303082617 -707000 ekin = 1.81047570465443 | erot = 1.53820736290229 | epot = -11.7233060980094 | etot = -8.37462303045267 -708000 ekin = 1.78276828494856 | erot = 1.5810549503857 | epot = -11.7384462653514 | etot = -8.37462303001716 -709000 ekin = 1.74282721670422 | erot = 1.63779752304503 | epot = -11.7552477693651 | etot = -8.3746230296159 -710000 ekin = 1.69374790021974 | erot = 1.71129566719954 | epot = -11.7796665967228 | etot = -8.37462302930356 -711000 ekin = 1.63830193399518 | erot = 1.80347448194939 | epot = -11.8163994450321 | etot = -8.37462302908752 -712000 ekin = 1.57892460631358 | erot = 1.91516553832407 | epot = -11.8687131735881 | etot = -8.37462302895043 -713000 ekin = 1.51786752130003 | erot = 2.04613993381954 | epot = -11.9386304840005 | etot = -8.37462302888094 -714000 ekin = 1.45734042325197 | erot = 2.19509441547551 | epot = -12.02705786762 | etot = -8.37462302889253 -715000 ekin = 1.39951776248685 | erot = 2.35946536295189 | epot = -12.1336061544577 | etot = -8.37462302901895 -716000 ekin = 1.34639246829324 | erot = 2.53511986598303 | epot = -12.2561353635752 | etot = -8.37462302929896 -717000 ekin = 1.2995543227021 | erot = 2.71613012099382 | epot = -12.3903074734227 | etot = -8.37462302972674 -718000 ekin = 1.25989829927655 | erot = 2.89465680807112 | epot = -12.529178137729 | etot = -8.37462303038131 -719000 ekin = 1.22750607430035 | erot = 3.0609266584271 | epot = -12.6630557638755 | etot = -8.37462303114804 -720000 ekin = 1.20188187066626 | erot = 3.20425006665908 | epot = -12.7807549692629 | etot = -8.37462303193757 -721000 ekin = 1.18220717983388 | erot = 3.31414882432986 | epot = -12.8709790367794 | etot = -8.37462303261566 -722000 ekin = 1.16774608427155 | erot = 3.38185582435782 | epot = -12.9242249417163 | etot = -8.3746230330869 -723000 ekin = 1.15807318397684 | erot = 3.40183188750477 | epot = -12.9345281046215 | etot = -8.37462303313988 -724000 ekin = 1.15381445068197 | erot = 3.37321067522661 | epot = -12.9016481586615 | etot = -8.3746230327529 -725000 ekin = 1.15678266077648 | erot = 3.30036671004678 | epot = -12.8317724028176 | etot = -8.37462303199429 -726000 ekin = 1.1696197829841 | erot = 3.19222682083445 | epot = -12.7364696348434 | etot = -8.37462303102484 -727000 ekin = 1.19513165181306 | erot = 3.06063268781604 | epot = -12.6303873696639 | etot = -8.37462303003481 -728000 ekin = 1.23552066624288 | erot = 2.91835949412803 | epot = -12.528503189554 | etot = -8.37462302918309 -729000 ekin = 1.29175272909129 | erot = 2.77740116858225 | epot = -12.4437769262409 | etot = -8.37462302856741 -730000 ekin = 1.36319675322391 | erot = 2.64784734353971 | epot = -12.3856671249843 | etot = -8.37462302822068 -731000 ekin = 1.44757535461589 | erot = 2.5373686940048 | epot = -12.3595670767478 | etot = -8.37462302812714 -732000 ekin = 1.54119076310014 | erot = 2.45114849793169 | epot = -12.3669622892763 | etot = -8.37462302824445 -733000 ekin = 1.63933166940277 | erot = 2.39205275840519 | epot = -12.4060074563318 | etot = -8.37462302852384 -734000 ekin = 1.73673684349954 | erot = 2.36087235949882 | epot = -12.4722322319222 | etot = -8.37462302892382 -735000 ekin = 1.82801503458665 | erot = 2.35655963725895 | epot = -12.5591977012549 | etot = -8.37462302940934 -736000 ekin = 1.90799093496349 | erot = 2.37647912513091 | epot = -12.6590930900375 | etot = -8.37462302994312 -737000 ekin = 1.97201607374088 | erot = 2.4167506508678 | epot = -12.7633897550823 | etot = -8.37462303047367 -738000 ekin = 2.01630111185894 | erot = 2.47274745432201 | epot = -12.8636715971178 | etot = -8.3746230309369 -739000 ekin = 2.03827941487237 | erot = 2.53972508206368 | epot = -12.9526275282042 | etot = -8.37462303126812 -740000 ekin = 2.03693425613014 | erot = 2.61344505993422 | epot = -13.0250023474899 | etot = -8.37462303142556 -741000 ekin = 2.01297029115499 | erot = 2.6905926898588 | epot = -13.0781860124239 | etot = -8.37462303141013 -742000 ekin = 1.96872639115255 | erot = 2.768825663029 | epot = -13.1121750854509 | etot = -8.37462303126931 -743000 ekin = 1.90780895371572 | erot = 2.84642411506864 | epot = -13.1288560998665 | etot = -8.37462303108214 -744000 ekin = 1.8345263395222 | erot = 2.92167512844754 | epot = -13.1308244989033 | etot = -8.37462303093354 -745000 ekin = 1.75327142725026 | erot = 2.99223326162045 | epot = -13.1201277197558 | etot = -8.37462303088513 -746000 ekin = 1.66800377362375 | erot = 3.05470990306177 | epot = -13.0973367076427 | etot = -8.37462303095714 -747000 ekin = 1.58193446041863 | erot = 3.10466510764813 | epot = -13.0612225991804 | etot = -8.37462303111363 -748000 ekin = 1.49744243756517 | erot = 3.13708170333216 | epot = -13.0091471722161 | etot = -8.37462303131874 -749000 ekin = 1.41618008601908 | erot = 3.14699639332627 | epot = -12.9377995108354 | etot = -8.37462303149001 -750000 ekin = 1.33927892445982 | erot = 3.13031955346438 | epot = -12.8442215094966 | etot = -8.37462303157238 -751000 ekin = 1.26755716712042 | erot = 3.08449081841744 | epot = -12.7266710170775 | etot = -8.37462303153961 -752000 ekin = 1.20166403421557 | erot = 3.00876367724929 | epot = -12.5850507428598 | etot = -8.37462303139489 -753000 ekin = 1.14214671459751 | erot = 2.90415589317544 | epot = -12.420925638931 | etot = -8.3746230311581 -754000 ekin = 1.08946987137479 | erot = 2.77319742895417 | epot = -12.237290331179 | etot = -8.37462303085001 -755000 ekin = 1.0440339069345 | erot = 2.61963797728223 | epot = -12.0382949147008 | etot = -8.37462303048408 -756000 ekin = 1.00622473319045 | erot = 2.44820898510135 | epot = -11.8290567483582 | etot = -8.37462303006641 -757000 ekin = 0.976498427351231 | erot = 2.26449263382691 | epot = -11.61561409075 | etot = -8.37462302957185 -758000 ekin = 0.955485081992856 | erot = 2.07490082913416 | epot = -11.405008940184 | etot = -8.37462302905695 -759000 ekin = 0.943970421442231 | erot = 1.88597944059498 | epot = -11.2045728906044 | etot = -8.37462302856723 -760000 ekin = 0.94294318912847 | erot = 1.70391676485065 | epot = -11.0214829820796 | etot = -8.3746230281005 -761000 ekin = 0.953636819966077 | erot = 1.53434362883834 | epot = -10.8626034764908 | etot = -8.37462302768642 -762000 ekin = 0.977439463714333 | erot = 1.38197793547307 | epot = -10.7340404265375 | etot = -8.37462302735008 -763000 ekin = 1.01575214957369 | erot = 1.25038414094113 | epot = -10.6407593176248 | etot = -8.37462302710998 -764000 ekin = 1.06980632715205 | erot = 1.14186552721226 | epot = -10.5862948813435 | etot = -8.37462302697918 -765000 ekin = 1.14045321590921 | erot = 1.05746802222288 | epot = -10.572544265099 | etot = -8.37462302696695 -766000 ekin = 1.22794009365167 | erot = 0.997057737111095 | epot = -10.5996208578428 | etot = -8.37462302708006 -767000 ekin = 1.33169356855031 | erot = 0.959438204819042 | epot = -10.6657548006913 | etot = -8.3746230273219 -768000 ekin = 1.45013707581703 | erot = 0.942489485935499 | epot = -10.7672495894428 | etot = -8.37462302769026 -769000 ekin = 1.58057826605238 | erot = 0.943330765761073 | epot = -10.8985320599873 | etot = -8.37462302817388 -770000 ekin = 1.71920830316292 | erot = 0.958522817508245 | epot = -11.0523541494183 | etot = -8.37462302874711 -771000 ekin = 1.86125297318996 | erot = 0.984329269144567 | epot = -11.220205271702 | etot = -8.37462302936751 -772000 ekin = 2.00111996073709 | erot = 1.01706547584897 | epot = -11.3928084666614 | etot = -8.37462303007532 -773000 ekin = 2.1317967939265 | erot = 1.05343215414609 | epot = -11.5598519787626 | etot = -8.37462303068999 -774000 ekin = 2.24724323873757 | erot = 1.09038833141808 | epot = -11.7122546013415 | etot = -8.37462303118583 -775000 ekin = 2.34263593747233 | erot = 1.12564496607848 | epot = -11.8429039350699 | etot = -8.37462303151911 -776000 ekin = 2.41469510966418 | erot = 1.15782091195824 | epot = -11.947139053297 | etot = -8.37462303167463 -777000 ekin = 2.4619556450855 | erot = 1.18638590330236 | epot = -12.0229645800573 | etot = -8.37462303166939 -778000 ekin = 2.48471522536204 | erot = 1.21145891744653 | epot = -12.0707971743579 | etot = -8.3746230315493 -779000 ekin = 2.4846604780691 | erot = 1.2335280968423 | epot = -12.0928116062859 | etot = -8.37462303137446 -780000 ekin = 2.46428568677061 | erot = 1.25319615838862 | epot = -12.0921048763539 | etot = -8.37462303119463 -781000 ekin = 2.42632307022458 | erot = 1.27107093313009 | epot = -12.0720170343794 | etot = -8.37462303102472 -782000 ekin = 2.3734174717913 | erot = 1.28787882377807 | epot = -12.0359193264086 | etot = -8.37462303083922 -783000 ekin = 2.30815170371841 | erot = 1.30476531775884 | epot = -11.9875400520689 | etot = -8.37462303059164 -784000 ekin = 2.23331824904295 | erot = 1.32360971124808 | epot = -11.9315509905412 | etot = -8.37462303025017 -785000 ekin = 2.1521766671689 | erot = 1.34711489735433 | epot = -11.8739145943554 | etot = -8.37462302983219 -786000 ekin = 2.0684394078588 | erot = 1.37850506799305 | epot = -11.8215675052583 | etot = -8.37462302940647 -787000 ekin = 1.98588342004498 | erot = 1.42085370631113 | epot = -11.7813601554292 | etot = -8.37462302907311 -788000 ekin = 1.90769396723937 | erot = 1.4762681420715 | epot = -11.7585851382311 | etot = -8.37462302892024 -789000 ekin = 1.83580155857719 | erot = 1.54525606071323 | epot = -11.7556806482768 | etot = -8.37462302898641 -790000 ekin = 1.77050160314919 | erot = 1.62653131911791 | epot = -11.7716559515123 | etot = -8.37462302924516 -791000 ekin = 1.71053482190188 | erot = 1.71731536906227 | epot = -11.8024732205822 | etot = -8.37462302961806 -792000 ekin = 1.65360852455023 | erot = 1.81397519201505 | epot = -11.8422067465732 | etot = -8.37462303000797 -793000 ekin = 1.59715988493776 | erot = 1.9127367140395 | epot = -11.884519629309 | etot = -8.37462303033172 -794000 ekin = 1.53909469766649 | erot = 2.01023412205765 | epot = -11.9239518502759 | etot = -8.37462303055179 -795000 ekin = 1.47829524950051 | erot = 2.1038294102128 | epot = -11.9567476903362 | etot = -8.3746230306229 -796000 ekin = 1.41481662089948 | erot = 2.19194291994204 | epot = -11.9813825714066 | etot = -8.37462303056506 -797000 ekin = 1.3498130825007 | erot = 2.27401207106091 | epot = -11.9984481839611 | etot = -8.37462303039944 -798000 ekin = 1.28529636431119 | erot = 2.35042093010661 | epot = -12.0103403245736 | etot = -8.37462303015585 -799000 ekin = 1.22381948474414 | erot = 2.42233570221925 | epot = -12.0207782168147 | etot = -8.37462302985134 -800000 ekin = 1.16822785386793 | erot = 2.49143438534642 | epot = -12.0342852688262 | etot = -8.37462302961189 -801000 ekin = 1.12099278643146 | erot = 2.55928816630765 | epot = -12.0549039821764 | etot = -8.37462302943733 -802000 ekin = 1.08396505814664 | erot = 2.62689447863251 | epot = -12.0854825661075 | etot = -8.37462302932839 -803000 ekin = 1.05841636960378 | erot = 2.69442631110788 | epot = -12.1274657101682 | etot = -8.37462302945653 -804000 ekin = 1.04426779801641 | erot = 2.76024770981174 | epot = -12.1791385376429 | etot = -8.37462302981472 -805000 ekin = 1.03995925234054 | erot = 2.82046254234402 | epot = -12.2350448251546 | etot = -8.37462303047002 -806000 ekin = 1.0424963991489 | erot = 2.86897163061675 | epot = -12.2860910609799 | etot = -8.37462303121428 -807000 ekin = 1.04816653315864 | erot = 2.89850351396218 | epot = -12.3212930790659 | etot = -8.37462303194513 -808000 ekin = 1.05329972431587 | erot = 2.9018949304571 | epot = -12.329817687259 | etot = -8.37462303248604 -809000 ekin = 1.05511003117022 | erot = 2.87378175151955 | epot = -12.3035148153802 | etot = -8.37462303269046 -810000 ekin = 1.05231348649519 | erot = 2.81208782293289 | epot = -12.2390243419939 | etot = -8.37462303256581 -811000 ekin = 1.04519713626699 | erot = 2.71854122751437 | epot = -12.1383613957887 | etot = -8.37462303200729 -812000 ekin = 1.03556509620662 | erot = 2.59875418167188 | epot = -12.0089423090923 | etot = -8.37462303121384 -813000 ekin = 1.02617370806627 | erot = 2.46123250523916 | epot = -11.8620292436477 | etot = -8.37462303034231 -814000 ekin = 1.01993499389596 | erot = 2.31562695725385 | epot = -11.7101849806766 | etot = -8.37462302952681 -815000 ekin = 1.01938989930175 | erot = 2.17131439137989 | epot = -11.5653273195317 | etot = -8.37462302885002 -816000 ekin = 1.02641070194214 | erot = 2.036432477289 | epot = -11.4374662075757 | etot = -8.3746230283446 -817000 ekin = 1.04210163740904 | erot = 1.91741411147404 | epot = -11.3341387768941 | etot = -8.37462302801105 -818000 ekin = 1.06685452879826 | erot = 1.818921940678 | epot = -11.2603994972601 | etot = -8.37462302778386 -819000 ekin = 1.100440731457 | erot = 1.74396570048527 | epot = -11.2190294597218 | etot = -8.3746230277795 -820000 ekin = 1.14169134058291 | erot = 1.69367065616436 | epot = -11.2099850246628 | etot = -8.37462302791549 -821000 ekin = 1.18877552115673 | erot = 1.66758281677341 | epot = -11.2309813661147 | etot = -8.37462302818457 -822000 ekin = 1.23927394202831 | erot = 1.6637849463546 | epot = -11.2776819169572 | etot = -8.37462302857428 -823000 ekin = 1.29027861043636 | erot = 1.67905219550916 | epot = -11.3439538348918 | etot = -8.37462302894627 -824000 ekin = 1.33894050069293 | erot = 1.70948347746921 | epot = -11.4230470076235 | etot = -8.37462302946136 -825000 ekin = 1.38220508273179 | erot = 1.75044253331283 | epot = -11.5072706460178 | etot = -8.37462302997318 -826000 ekin = 1.4171029491027 | erot = 1.79708475167485 | epot = -11.5888107311858 | etot = -8.37462303040827 -827000 ekin = 1.44127249565024 | erot = 1.84518129447392 | epot = -11.66107682082 | etot = -8.37462303069581 -828000 ekin = 1.45335409116449 | erot = 1.8917823095111 | epot = -11.7197594314613 | etot = -8.37462303078572 -829000 ekin = 1.45330184509384 | erot = 1.93565038632077 | epot = -11.7635752620779 | etot = -8.37462303066324 -830000 ekin = 1.44253588753448 | erot = 1.97732673255233 | epot = -11.7944856504421 | etot = -8.37462303035527 -831000 ekin = 1.42321719807673 | erot = 2.01836652050623 | epot = -11.8162067486483 | etot = -8.37462303006532 -832000 ekin = 1.39798324787262 | erot = 2.06093497422807 | epot = -11.8335412516822 | etot = -8.3746230295815 -833000 ekin = 1.37122558103758 | erot = 2.10801499213557 | epot = -11.8538636023364 | etot = -8.37462302916327 -834000 ekin = 1.34739157346286 | erot = 2.16168408584085 | epot = -11.8836986881983 | etot = -8.37462302889461 -835000 ekin = 1.33033159138597 | erot = 2.22243990039942 | epot = -11.9273945206137 | etot = -8.37462302882836 -836000 ekin = 1.32279692350256 | erot = 2.28888168436755 | epot = -11.986301636848 | etot = -8.3746230289779 -837000 ekin = 1.32614569945959 | erot = 2.35776552714714 | epot = -12.058534255923 | etot = -8.3746230293163 -838000 ekin = 1.3403008431344 | erot = 2.42442328376899 | epot = -12.1393471566817 | etot = -8.37462302977832 -839000 ekin = 1.36395770572684 | erot = 2.48350186340464 | epot = -12.222082599402 | etot = -8.37462303027048 -840000 ekin = 1.39499323416537 | erot = 2.52993036126219 | epot = -12.299546626116 | etot = -8.37462303068842 -841000 ekin = 1.43098519524504 | erot = 2.5599379691709 | epot = -12.3655461953596 | etot = -8.37462303094361 -842000 ekin = 1.46971603973845 | erot = 2.57185321601318 | epot = -12.4161922867453 | etot = -8.37462303099366 -843000 ekin = 1.50953312203373 | erot = 2.56639824287125 | epot = -12.4505543957627 | etot = -8.37462303085771 -844000 ekin = 1.54948222757244 | erot = 2.54631968023969 | epot = -12.4704249384232 | etot = -8.37462303061104 -845000 ekin = 1.58921446589296 | erot = 2.5154473187876 | epot = -12.4792848150357 | etot = -8.37462303035509 -846000 ekin = 1.62874660073221 | erot = 2.4775136944313 | epot = -12.4808833253415 | etot = -8.37462303017796 -847000 ekin = 1.66818957254827 | erot = 2.43516936578467 | epot = -12.477981968457 | etot = -8.37462303012405 -848000 ekin = 1.70754173431446 | erot = 2.38953851005258 | epot = -12.4717032745492 | etot = -8.37462303018218 -849000 ekin = 1.74659403306508 | erot = 2.34043091651812 | epot = -12.4616479798811 | etot = -8.37462303029795 -850000 ekin = 1.78494345866321 | erot = 2.28706007038529 | epot = -12.4466265594494 | etot = -8.37462303040093 -851000 ekin = 1.82207688727604 | erot = 2.2289142006414 | epot = -12.4256141183555 | etot = -8.3746230304381 -852000 ekin = 1.85747606626899 | erot = 2.16637383867245 | epot = -12.3984729353385 | etot = -8.37462303039711 -853000 ekin = 1.89070501215755 | erot = 2.10080168939738 | epot = -12.3661297318617 | etot = -8.37462303030681 -854000 ekin = 1.92146598579694 | erot = 2.03409194239609 | epot = -12.3301809584131 | etot = -8.3746230302201 -855000 ekin = 1.94963553788679 | erot = 1.96792069996032 | epot = -12.2921792680323 | etot = -8.37462303018517 -856000 ekin = 1.97530408452449 | erot = 1.90306034570378 | epot = -12.2529874604504 | etot = -8.37462303022214 -857000 ekin = 1.99898235174131 | erot = 1.83954776717695 | epot = -12.2131531489779 | etot = -8.37462303005959 -858000 ekin = 2.02148966893509 | erot = 1.77712472343153 | epot = -12.1732374225842 | etot = -8.37462303021759 -859000 ekin = 2.04332984814334 | erot = 1.71372610060062 | epot = -12.1316789790773 | etot = -8.37462303033332 -860000 ekin = 2.06530510863073 | erot = 1.64761266618404 | epot = -12.0875408051618 | etot = -8.374623030347 -861000 ekin = 2.08844047522602 | erot = 1.57839130430927 | epot = -12.0414548097696 | etot = -8.37462303023435 -862000 ekin = 2.11372996876901 | erot = 1.50759861505592 | epot = -11.9959516138468 | etot = -8.37462303002184 -863000 ekin = 2.14175193679491 | erot = 1.43866072802333 | epot = -11.9550356946058 | etot = -8.3746230297876 -864000 ekin = 2.17225364143819 | erot = 1.37614575517505 | epot = -11.9230224262469 | etot = -8.37462302963362 -865000 ekin = 2.20389689304742 | erot = 1.32450432847587 | epot = -11.9030242511591 | etot = -8.37462302963585 -866000 ekin = 2.23438769161032 | erot = 1.28681328070663 | epot = -11.8958240017877 | etot = -8.3746230294708 -867000 ekin = 2.26151301831441 | erot = 1.26501341500429 | epot = -11.9011494630749 | etot = -8.37462302975622 -868000 ekin = 2.28295312633932 | erot = 1.25876385670057 | epot = -11.916340013014 | etot = -8.37462302997407 -869000 ekin = 2.29713139087991 | erot = 1.26636363803581 | epot = -11.93811805896 | etot = -8.37462303004431 -870000 ekin = 2.30388454566185 | erot = 1.28638972777185 | epot = -11.9648973034193 | etot = -8.3746230299856 -871000 ekin = 2.30409365412262 | erot = 1.3178762126361 | epot = -11.9965928971142 | etot = -8.37462303035544 -872000 ekin = 2.29712455306445 | erot = 1.35930276714503 | epot = -12.0310503505629 | etot = -8.37462303035347 -873000 ekin = 2.2827453931626 | erot = 1.40846954678818 | epot = -12.065837970059 | etot = -8.37462303010826 -874000 ekin = 2.26320703627572 | erot = 1.46277950106312 | epot = -12.1006095675599 | etot = -8.37462303022103 -875000 ekin = 2.24001634728594 | erot = 1.51889022328616 | epot = -12.1335296008613 | etot = -8.37462303028924 -876000 ekin = 2.21430830467177 | erot = 1.57348199615488 | epot = -12.1624133311039 | etot = -8.37462303027722 -877000 ekin = 2.18777848573904 | erot = 1.6238902016126 | epot = -12.1862917175001 | etot = -8.37462303014841 -878000 ekin = 2.16252897548043 | erot = 1.66838793090838 | epot = -12.2055399364441 | etot = -8.3746230300553 -879000 ekin = 2.14044753722094 | erot = 1.70571411560618 | epot = -12.2207846828201 | etot = -8.37462302999299 -880000 ekin = 2.12277471002905 | erot = 1.73469967121715 | epot = -12.2320974112717 | etot = -8.37462303002546 -881000 ekin = 2.1097746736021 | erot = 1.75399371448778 | epot = -12.2383914182746 | etot = -8.37462303018477 -882000 ekin = 2.1005016432247 | erot = 1.76187019273806 | epot = -12.2369948664083 | etot = -8.37462303044556 -883000 ekin = 2.09290867712761 | erot = 1.75649694685333 | epot = -12.2240286546966 | etot = -8.37462303071566 -884000 ekin = 2.08433703645321 | erot = 1.73671500456619 | epot = -12.1956750719276 | etot = -8.37462303090818 -885000 ekin = 2.07202901572868 | erot = 1.70282592067691 | epot = -12.149477967362 | etot = -8.37462303095645 -886000 ekin = 2.05378411491616 | erot = 1.65660476472205 | epot = -12.085011910272 | etot = -8.37462303063378 -887000 ekin = 2.02874297420998 | erot = 1.60297409541633 | epot = -12.0063400996958 | etot = -8.37462303006953 -888000 ekin = 1.99720256583061 | erot = 1.54912086824732 | epot = -11.9209464635357 | etot = -8.37462302945781 -889000 ekin = 1.95913963735699 | erot = 1.50198702369296 | epot = -11.8357496899727 | etot = -8.37462302892274 -890000 ekin = 1.91617614841913 | erot = 1.46746689325901 | epot = -11.7582660702128 | etot = -8.37462302853469 -891000 ekin = 1.87023137415973 | erot = 1.44931992810327 | epot = -11.6941743305868 | etot = -8.3746230283238 -892000 ekin = 1.8231621873456 | erot = 1.44889048228621 | epot = -11.6466756979021 | etot = -8.37462302827025 -893000 ekin = 1.77672781685429 | erot = 1.46538080245983 | epot = -11.6167316476416 | etot = -8.37462302832747 -894000 ekin = 1.73267401007855 | erot = 1.49642015526062 | epot = -11.6037171937751 | etot = -8.37462302843589 -895000 ekin = 1.69287615444341 | erot = 1.53876375542455 | epot = -11.6062629384049 | etot = -8.3746230285369 -896000 ekin = 1.65946528810789 | erot = 1.58897281258336 | epot = -11.6230611292845 | etot = -8.37462302859323 -897000 ekin = 1.63484229163068 | erot = 1.64389812681416 | epot = -11.6533634470399 | etot = -8.37462302859503 -898000 ekin = 1.62150447332005 | erot = 1.70104293751331 | epot = -11.697170439403 | etot = -8.37462302856965 -899000 ekin = 1.62168394146258 | erot = 1.75850368945834 | epot = -11.7548106594898 | etot = -8.37462302856883 -900000 ekin = 1.63689346404302 | erot = 1.81470313447753 | epot = -11.8262196271621 | etot = -8.37462302864159 -901000 ekin = 1.66753387742819 | erot = 1.86808611524062 | epot = -11.9102430214838 | etot = -8.37462302881503 -902000 ekin = 1.71269692238274 | erot = 1.91693084841939 | epot = -12.0042507998873 | etot = -8.37462302908514 -903000 ekin = 1.77021838508481 | erot = 1.95934050990426 | epot = -12.1041819244145 | etot = -8.37462302942543 -904000 ekin = 1.83694819296821 | erot = 1.99341312084221 | epot = -12.2049843435908 | etot = -8.37462302978037 -905000 ekin = 1.90914641654266 | erot = 2.01754527647795 | epot = -12.30131472313 | etot = -8.37462303010942 -906000 ekin = 1.98289589688646 | erot = 2.03065122058688 | epot = -12.3881701478555 | etot = -8.37462303038212 -907000 ekin = 2.054438779243 | erot = 2.03228127523553 | epot = -12.4613430850655 | etot = -8.37462303058698 -908000 ekin = 2.12038320006242 | erot = 2.02259637575073 | epot = -12.5176026065432 | etot = -8.37462303073002 -909000 ekin = 2.17777472065707 | erot = 2.0022386877701 | epot = -12.5546364392526 | etot = -8.37462303082542 -910000 ekin = 2.22407231387976 | erot = 1.97218459089875 | epot = -12.5708799356625 | etot = -8.37462303088398 -911000 ekin = 2.25709881230759 | erot = 1.93367043925372 | epot = -12.5653922824647 | etot = -8.37462303090339 -912000 ekin = 2.27504055965831 | erot = 1.88824345124241 | epot = -12.5379070417669 | etot = -8.37462303086623 -913000 ekin = 2.27654326616713 | erot = 1.83792322947699 | epot = -12.4890895263909 | etot = -8.37462303074678 -914000 ekin = 2.26395838707267 | erot = 1.78540897804261 | epot = -12.4239903947872 | etot = -8.37462302967189 -915000 ekin = 2.24045468912196 | erot = 1.73372810068503 | epot = -12.3488058193217 | etot = -8.37462302951466 -916000 ekin = 2.20520370202174 | erot = 1.686151051967 | epot = -12.2659777832985 | etot = -8.37462302930976 -917000 ekin = 2.15800582906352 | erot = 1.64606783755989 | epot = -12.1786966957246 | etot = -8.3746230291012 -918000 ekin = 2.09921834411498 | erot = 1.61647797759857 | epot = -12.0903193506413 | etot = -8.37462302892771 -919000 ekin = 2.02966476142743 | erot = 1.599549497798 | epot = -12.0038372880272 | etot = -8.3746230288018 -920000 ekin = 1.95065755949502 | erot = 1.59642144855376 | epot = -11.9217020368434 | etot = -8.37462302879458 -921000 ekin = 1.8636620065108 | erot = 1.60750866079726 | epot = -11.8457936959376 | etot = -8.37462302862953 -922000 ekin = 1.77152243885364 | erot = 1.63263587421313 | epot = -11.7787813414912 | etot = -8.37462302842448 -923000 ekin = 1.67869484033055 | erot = 1.67111175334441 | epot = -11.7244296218603 | etot = -8.3746230281853 -924000 ekin = 1.59024537021244 | erot = 1.72202288864506 | epot = -11.6868912868186 | etot = -8.3746230279611 -925000 ekin = 1.51123937036936 | erot = 1.78411652410876 | epot = -11.6699789223007 | etot = -8.37462302782256 -926000 ekin = 1.44599317764589 | erot = 1.85554834407226 | epot = -11.6761645495391 | etot = -8.37462302782096 -927000 ekin = 1.39752558601065 | erot = 1.9337066123555 | epot = -11.7058552263247 | etot = -8.3746230279586 -928000 ekin = 1.36763823809538 | erot = 2.01538770680855 | epot = -11.757648972791 | etot = -8.37462302788704 -929000 ekin = 1.36100399983992 | erot = 2.09737818238218 | epot = -11.8330052106852 | etot = -8.37462302846307 -930000 ekin = 1.35523134970511 | erot = 2.17722433883731 | epot = -11.9070787109271 | etot = -8.37462302238468 -931000 ekin = 1.39431469299436 | erot = 2.25435620438246 | epot = -12.0232939189468 | etot = -8.37462302156997 -932000 ekin = 1.49280866705058 | erot = 2.31847930193787 | epot = -12.1859109889588 | etot = -8.37462301997038 -933000 ekin = 1.58533340946768 | erot = 2.36490000058057 | epot = -12.32485643027 | etot = -8.37462302022171 -934000 ekin = 1.68690712098869 | erot = 2.39298221168838 | epot = -12.4545123553117 | etot = -8.37462302263461 -935000 ekin = 1.78473836463911 | erot = 2.39676204060952 | epot = -12.5561234284532 | etot = -8.37462302320454 -936000 ekin = 1.8698772538689 | erot = 2.37258693733547 | epot = -12.6170872147102 | etot = -8.37462302350582 -937000 ekin = 1.93720452638615 | erot = 2.32043568374803 | epot = -12.6322632336394 | etot = -8.37462302350518 -938000 ekin = 1.98385208910065 | erot = 2.24266190734071 | epot = -12.6011370196626 | etot = -8.37462302322125 -939000 ekin = 2.00910923706108 | erot = 2.14379034932921 | epot = -12.5275226091194 | etot = -8.37462302272916 -940000 ekin = 2.01395507290262 | erot = 2.02993348654092 | epot = -12.4185115815347 | etot = -8.37462302209116 -941000 ekin = 2.00103743452152 | erot = 1.90808629517784 | epot = -12.2837467510742 | etot = -8.37462302137486 -942000 ekin = 1.97419824310677 | erot = 1.78546116622571 | epot = -12.1342824299717 | etot = -8.37462302063921 -943000 ekin = 1.93808318009367 | erot = 1.66892069893714 | epot = -11.9816268989612 | etot = -8.37462301993037 -944000 ekin = 1.89777663358483 | erot = 1.56456198515311 | epot = -11.836961638024 | etot = -8.37462301928607 -945000 ekin = 1.85843605735837 | erot = 1.4774221417752 | epot = -11.7104812178744 | etot = -8.37462301874083 -946000 ekin = 1.82491092896719 | erot = 1.41124588131947 | epot = -11.610779828619 | etot = -8.3746230183323 -947000 ekin = 1.8013422188344 | erot = 1.36826076777147 | epot = -11.5442260047056 | etot = -8.37462301809976 -948000 ekin = 1.79076227753392 | erot = 1.34894522657274 | epot = -11.5143305221863 | etot = -8.37462301807965 -949000 ekin = 1.79475359820132 | erot = 1.35184135984867 | epot = -11.5212179763387 | etot = -8.37462301828871 -950000 ekin = 1.81326202048993 | erot = 1.37352812801048 | epot = -11.5614131672086 | etot = -8.3746230187082 -951000 ekin = 1.84466122228548 | erot = 1.40888082073311 | epot = -11.6281650622951 | etot = -8.37462301927651 -952000 ekin = 1.88610598517686 | erot = 1.45166996305775 | epot = -11.7123989681328 | etot = -8.37462301989817 -953000 ekin = 1.93415626208494 | erot = 1.49545802208046 | epot = -11.8042373044908 | etot = -8.37462302032539 -954000 ekin = 1.98570845874811 | erot = 1.53486140750217 | epot = -11.8951928870177 | etot = -8.37462302076742 -955000 ekin = 2.03763688300238 | erot = 1.56575119867149 | epot = -11.9780111026985 | etot = -8.37462302102462 -956000 ekin = 2.08752516850599 | erot = 1.58576425992308 | epot = -12.0479124495213 | etot = -8.37462302109223 -957000 ekin = 2.13388693710964 | erot = 1.59443657079239 | epot = -12.1029465289046 | etot = -8.37462302100253 -958000 ekin = 2.17603134876323 | erot = 1.59291217741732 | epot = -12.1435665469902 | etot = -8.37462302080964 -959000 ekin = 2.21381255039645 | erot = 1.58343493106879 | epot = -12.1718705020378 | etot = -8.37462302057259 -960000 ekin = 2.24735101958252 | erot = 1.56876603527579 | epot = -12.1907400752033 | etot = -8.37462302034496 -961000 ekin = 2.27678636585394 | erot = 1.55164507323792 | epot = -12.2030544592584 | etot = -8.37462302016653 -962000 ekin = 2.30208813280108 | erot = 1.53436606871911 | epot = -12.2110772215847 | etot = -8.37462302006456 -963000 ekin = 2.32292955590133 | erot = 1.51849868398433 | epot = -12.2160512599371 | etot = -8.37462302005146 -964000 ekin = 2.33862421267245 | erot = 1.50476151876516 | epot = -12.2180087515633 | etot = -8.37462302012571 -965000 ekin = 2.34813222213143 | erot = 1.49304783092148 | epot = -12.2158030733237 | etot = -8.37462302027083 -966000 ekin = 2.35015122853115 | erot = 1.48260237418126 | epot = -12.2073766231662 | etot = -8.37462302045376 -967000 ekin = 2.34330726066097 | erot = 1.47233774696392 | epot = -12.1902680282532 | etot = -8.37462302062827 -968000 ekin = 2.32644504715423 | erot = 1.46125212630425 | epot = -12.1623201941992 | etot = -8.37462302074071 -969000 ekin = 2.29898771919739 | erot = 1.44887277461759 | epot = -12.1224835145563 | etot = -8.37462302074132 -970000 ekin = 2.26130276214329 | erot = 1.43562016619225 | epot = -12.0715459489323 | etot = -8.37462302059672 -971000 ekin = 2.21499063336338 | erot = 1.42298879008765 | epot = -12.0126024437513 | etot = -8.37462302030023 -972000 ekin = 2.16303757451795 | erot = 1.41348472406763 | epot = -11.9511453183675 | etot = -8.37462301978193 -973000 ekin = 2.10950969273511 | erot = 1.41039391551614 | epot = -11.8945266278569 | etot = -8.37462301960568 -974000 ekin = 2.05703199419742 | erot = 1.41732503873297 | epot = -11.8489800520861 | etot = -8.37462301915571 -975000 ekin = 2.01010390574851 | erot = 1.43732066922317 | epot = -11.8220475937238 | etot = -8.37462301875209 -976000 ekin = 1.97340114977604 | erot = 1.47261385396266 | epot = -11.8206380222139 | etot = -8.37462301847519 -977000 ekin = 1.95082006444706 | erot = 1.52416835984337 | epot = -11.8496114426886 | etot = -8.37462301839813 -978000 ekin = 1.94472832271128 | erot = 1.59131019459127 | epot = -11.9106615358755 | etot = -8.37462301857292 -979000 ekin = 1.95538713571685 | erot = 1.67153495870254 | epot = -12.0015451134338 | etot = -8.37462301901437 -980000 ekin = 1.9806772386571 | erot = 1.76051368575205 | epot = -12.1158139441915 | etot = -8.37462301978231 -981000 ekin = 2.0157957192546 | erot = 1.85207319538924 | epot = -12.2424919352912 | etot = -8.37462302064736 -982000 ekin = 2.05441082040089 | erot = 1.93952253755685 | epot = -12.3685563794566 | etot = -8.37462302149882 -983000 ekin = 2.08992138438914 | erot = 2.01671280308128 | epot = -12.4812572096503 | etot = -8.37462302217987 -984000 ekin = 2.11656909821701 | erot = 2.0791069696724 | epot = -12.5702990904621 | etot = -8.37462302257267 -985000 ekin = 2.13033501102878 | erot = 2.12464764346843 | epot = -12.6296056771301 | etot = -8.37462302263285 -986000 ekin = 2.12935596248979 | erot = 2.15403431725422 | epot = -12.6580133021435 | etot = -8.37462302239946 -987000 ekin = 2.11471923988066 | erot = 2.17104098415337 | epot = -12.6603832459165 | etot = -8.37462302188252 -988000 ekin = 2.09119735101514 | erot = 2.18228698931312 | epot = -12.6481073619531 | etot = -8.37462302162481 -989000 ekin = 2.06027968801239 | erot = 2.19075462083379 | epot = -12.6256573302412 | etot = -8.37462302139499 -990000 ekin = 2.02336255788569 | erot = 2.19843813688565 | epot = -12.5964237160084 | etot = -8.3746230212371 -991000 ekin = 1.9818807746635 | erot = 2.20638055720266 | epot = -12.5628843530201 | etot = -8.37462302115396 -992000 ekin = 1.93715749695397 | erot = 2.21473069767593 | epot = -12.5265112157503 | etot = -8.3746230211204 -993000 ekin = 1.89038311211027 | erot = 2.22307759878468 | epot = -12.4880837319987 | etot = -8.37462302110374 -994000 ekin = 1.84266575140808 | erot = 2.23084817708143 | epot = -12.4481369495678 | etot = -8.37462302107828 -995000 ekin = 1.79502825849046 | erot = 2.23761065997445 | epot = -12.4072619394846 | etot = -8.37462302101966 -996000 ekin = 1.74865820355827 | erot = 2.24323231086594 | epot = -12.3665135353626 | etot = -8.37462302093837 -997000 ekin = 1.70508150016762 | erot = 2.24765365390706 | epot = -12.3273581749305 | etot = -8.37462302085581 -998000 ekin = 1.66588125243956 | erot = 2.25078611336562 | epot = -12.2912903865797 | etot = -8.37462302077456 -999000 ekin = 1.63259998370264 | erot = 2.25262768593231 | epot = -12.2598506903066 | etot = -8.37462302067164 -1000000 ekin = 1.60661879878063 | erot = 2.2537352861968 | epot = -12.2349771055354 | etot = -8.37462302055793 - 1000000 0.1190088 -1.3493654 0.12586767 -1.0628358 0.00017426596 64000 -Loop time of 13.9702 on 4 procs for 1000000 steps with 10 atoms - -Performance: 61846.133 tau/day, 71581.172 timesteps/s -99.6% CPU use with 4 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 5.73 | 7.4134 | 9.1286 | 56.7 | 53.07 -Bond | 0.26662 | 0.33045 | 0.41401 | 10.3 | 2.37 -Neigh | 0.006735 | 0.0067415 | 0.006755 | 0.0 | 0.05 -Comm | 1.8191 | 2.0224 | 2.2513 | 11.6 | 14.48 -Output | 0.080433 | 0.083152 | 0.087335 | 0.9 | 0.60 -Modify | 0.52945 | 0.63648 | 0.73642 | 12.3 | 4.56 -Other | | 3.477 | | | 24.89 - -Nlocal: 2.50000 ave 3 max 2 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Nghost: 7.50000 ave 8 max 7 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Neighs: 17.5000 ave 20 max 15 min -Histogram: 2 0 0 0 0 0 0 0 0 2 - -Total # of neighbors = 70 -Ave neighs/atom = 7.0000000 -Ave special neighs/atom = 3.6000000 -Neighbor list builds = 1000 -Dangerous builds = 0 - -write_data last_config.${number}.* nocoeff -write_data last_config.1.* nocoeff -System init for write_data ... -Total wall time: 0:00:13 diff --git a/examples/PACKAGES/cgdna/examples/oxDNA2/duplex1/log.2Jul21.duplex1.g++.1 b/examples/PACKAGES/cgdna/examples/oxDNA2/duplex1/log.2Jul21.duplex1.g++.1 new file mode 100644 index 0000000000..c73ab7ca61 --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/oxDNA2/duplex1/log.2Jul21.duplex1.g++.1 @@ -0,0 +1,1181 @@ +LAMMPS (2 Jul 2021) +variable number equal 1 +variable ofreq equal 1000 +variable efreq equal 1000 +variable T equal 0.1 +variable rhos equal 0.2 + +units lj + +dimension 3 + +newton on + +boundary p p p + +atom_style hybrid bond ellipsoid oxdna +WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (../atom_vec_hybrid.cpp:157) +atom_modify sort 0 1.0 + +# Pair interactions require lists of neighbours to be calculated +neighbor 2.0 bin +neigh_modify every 1 delay 0 check yes + +read_data data.duplex1 +Reading data file ... + orthogonal box = (-20.000000 -20.000000 -20.000000) to (20.000000 20.000000 20.000000) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 10 atoms + reading velocities ... + 10 velocities + scanning bonds ... + 1 = max bonds/atom + 10 ellipsoids + reading bonds ... + 8 bonds +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 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 = 0.000 seconds + read_data CPU = 0.003 seconds + +set atom * mass 3.1575 +Setting atom values ... + 10 settings made for mass + +group all type 1 4 +10 atoms in group all + +# oxDNA2 bond interactions - FENE backbone +bond_style oxdna2/fene +bond_coeff * 2.0 0.25 0.7564 +special_bonds lj 0 1 1 +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 1 1 + special bond factors coul: 0 0 0 + 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 = 0.000 seconds + +# oxDNA2 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 0.75 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 0.75 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} ${rhos} 0.815 +pair_coeff * * oxdna2/dh 0.1 ${rhos} 0.815 +pair_coeff * * oxdna2/dh 0.1 0.2 0.815 + +# NVE ensemble +fix 1 all nve/asphere +#fix 2 all langevin ${T} ${T} 2.5 457145 angmom 10 + +timestep 1e-5 + +#comm_style tiled +fix 3 all balance 1000 1.03 shift xyz 10 1.03 +comm_modify cutoff 3.8 + +compute quat all property/atom quatw quati quatj quatk + +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}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump out all custom 1000 out.${number}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump out all custom 1000 out.1.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump_modify out sort id +dump_modify out format line "%d %d %d %22.15le %22.15le %22.15le %d %d %d %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le" + +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 = 5.6389877 + ghost atom cutoff = 5.6389877 + binsize = 2.8194939, bins = 15 15 15 + 5 neighbor lists, perpetual/occasional/extra = 5 0 0 + (1) pair oxdna2/excv, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard + (2) pair oxdna2/hbond, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (3) pair oxdna2/xstk, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (4) pair oxdna2/coaxstk, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (5) pair oxdna2/dh, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +WARNING: Communication cutoff adjusted to 5.638987723814632 (../comm.cpp:739) +0 ekin = 1.10853632272819 | erot = 2.81573649976629 | epot = -12.298895791142 | etot = -8.37462296864751 +Per MPI rank memory allocation (min/avg/max) = 9.198 | 9.198 | 9.198 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 0 0.082113802 -1.3370157 0.10712616 -1.1190359 -6.6192825e-05 64000 +1000 ekin = 1.07640077431763 | erot = 2.90684392233817 | epot = -12.357867665527 | etot = -8.37462296887116 +2000 ekin = 1.05363107794411 | erot = 2.99414178935849 | epot = -12.4223958364622 | etot = -8.37462296915965 +3000 ekin = 1.04083382823095 | erot = 3.07274362339771 | epot = -12.4882004210899 | etot = -8.37462296946123 +4000 ekin = 1.03780093165924 | erot = 3.13815143503914 | epot = -12.550575336422 | etot = -8.37462296972364 +5000 ekin = 1.04371581655899 | erot = 3.18681185449856 | epot = -12.6051506409707 | etot = -8.37462296991315 +6000 ekin = 1.05738085799295 | erot = 3.21642353087479 | epot = -12.6484273588876 | etot = -8.37462297001983 +7000 ekin = 1.07739394884042 | erot = 3.22597832036696 | epot = -12.677995239256 | etot = -8.37462297004867 +8000 ekin = 1.10226637472087 | erot = 3.21563966301732 | epot = -12.6925290077505 | etot = -8.37462297001231 +9000 ekin = 1.13051291055326 | erot = 3.18656247631366 | epot = -12.6916983567816 | etot = -8.37462296991465 +10000 ekin = 1.16073704358063 | erot = 3.14076972913372 | epot = -12.6761297424775 | etot = -8.37462296976311 +11000 ekin = 1.19170449380505 | erot = 3.08098965164652 | epot = -12.6473171150236 | etot = -8.37462296957204 +12000 ekin = 1.22238189802729 | erot = 3.01040253468266 | epot = -12.6074074020775 | etot = -8.37462296936753 +13000 ekin = 1.25192691881487 | erot = 2.93230261872824 | epot = -12.5588525067181 | etot = -8.37462296917498 +14000 ekin = 1.27963857618757 | erot = 2.84975156813381 | epot = -12.5040131133432 | etot = -8.37462296902179 +15000 ekin = 1.30489368750123 | erot = 2.76534813925014 | epot = -12.444864795638 | etot = -8.37462296888666 +16000 ekin = 1.32709913751461 | erot = 2.6811818478553 | epot = -12.3829039541517 | etot = -8.37462296878182 +17000 ekin = 1.34568132349844 | erot = 2.5986128569079 | epot = -12.3189171492215 | etot = -8.37462296881515 +18000 ekin = 1.36011712604124 | erot = 2.51802979978579 | epot = -12.2527698947086 | etot = -8.37462296888154 +19000 ekin = 1.3700055901564 | erot = 2.43889875259719 | epot = -12.1835273117078 | etot = -8.37462296895424 +20000 ekin = 1.37516683465212 | erot = 2.36049590954913 | epot = -12.1102857132061 | etot = -8.37462296900481 +21000 ekin = 1.37575335509454 | erot = 2.28221618930094 | epot = -12.0325925134033 | etot = -8.37462296900785 +22000 ekin = 1.37235802310946 | erot = 2.20383846967473 | epot = -11.9508194617285 | etot = -8.37462296894431 +23000 ekin = 1.36610326249347 | erot = 2.12570839352804 | epot = -11.8664346248253 | etot = -8.37462296880382 +24000 ekin = 1.35869525710689 | erot = 2.04881568638621 | epot = -11.7821339120795 | etot = -8.3746229685864 +25000 ekin = 1.35242255125593 | erot = 1.97475968439782 | epot = -11.7018052039589 | etot = -8.37462296830517 +26000 ekin = 1.3500701244009 | erot = 1.90560954362746 | epot = -11.6303026360115 | etot = -8.37462296798316 +27000 ekin = 1.35474332970461 | erot = 1.843676291157 | epot = -11.573042588521 | etot = -8.37462296765941 +28000 ekin = 1.36954369410747 | erot = 1.79121252282618 | epot = -11.5353791843194 | etot = -8.37462296738577 +29000 ekin = 1.39711560919894 | erot = 1.75006009044062 | epot = -11.5217986668613 | etot = -8.37462296722172 +30000 ekin = 1.43911092490998 | erot = 1.72127833748021 | epot = -11.5350122296156 | etot = -8.37462296722543 +31000 ekin = 1.49567630461185 | erot = 1.70480588615783 | epot = -11.5751051582055 | etot = -8.37462296743583 +32000 ekin = 1.56511285114173 | erot = 1.69923538983358 | epot = -11.6389712088327 | etot = -8.37462296785736 +33000 ekin = 1.64385110263233 | erot = 1.70198396265071 | epot = -11.7204580336836 | etot = -8.37462296840058 +34000 ekin = 1.72681002365018 | erot = 1.70946314344897 | epot = -11.8108961361853 | etot = -8.37462296908616 +35000 ekin = 1.80812188596362 | erot = 1.71712980816865 | epot = -11.8998746638723 | etot = -8.37462296974007 +36000 ekin = 1.88201893971536 | erot = 1.72067857993906 | epot = -11.9773204899106 | etot = -8.37462297025618 +37000 ekin = 1.94364733336808 | erot = 1.71680208569968 | epot = -12.0350723896309 | etot = -8.37462297056312 +38000 ekin = 1.98961498615624 | erot = 1.70370907929488 | epot = -12.0679470360927 | etot = -8.37462297064162 +39000 ekin = 2.01818359901078 | erot = 1.68126711282219 | epot = -12.0740736823535 | etot = -8.37462297052054 +40000 ekin = 2.02914332282544 | erot = 1.65077260628057 | epot = -12.0545388993641 | etot = -8.37462297025811 +41000 ekin = 2.02349103018079 | erot = 1.61448262351112 | epot = -12.012596623611 | etot = -8.37462296991906 +42000 ekin = 2.00304412554487 | erot = 1.57509121259578 | epot = -11.9527583076989 | etot = -8.37462296955828 +43000 ekin = 1.97008148028931 | erot = 1.5352951062099 | epot = -11.8799995557137 | etot = -8.3746229692145 +44000 ekin = 1.92705109571046 | erot = 1.49750726070831 | epot = -11.7991813253589 | etot = -8.37462296894018 +45000 ekin = 1.87634986385838 | erot = 1.46354390598906 | epot = -11.714516738533 | etot = -8.37462296868559 +46000 ekin = 1.82016797429729 | erot = 1.43491031451222 | epot = -11.6297012572909 | etot = -8.37462296848135 +47000 ekin = 1.76039182008996 | erot = 1.41286016407003 | epot = -11.5478749524839 | etot = -8.37462296832397 +48000 ekin = 1.69856949274756 | erot = 1.39838217522426 | epot = -11.4715746361766 | etot = -8.37462296820474 +49000 ekin = 1.6359395498873 | erot = 1.39228918140579 | epot = -11.4028516994048 | etot = -8.37462296811169 +50000 ekin = 1.57351801537284 | erot = 1.39530041169495 | epot = -11.3434413950981 | etot = -8.37462296803028 +51000 ekin = 1.51222872476347 | erot = 1.40810650340941 | epot = -11.2949581961199 | etot = -8.37462296794708 +52000 ekin = 1.45305245526488 | erot = 1.43140550730924 | epot = -11.2590809304256 | etot = -8.37462296785146 +53000 ekin = 1.39716366086918 | erot = 1.46589567493529 | epot = -11.2376823035411 | etot = -8.37462296773663 +54000 ekin = 1.34602153837047 | erot = 1.51222067984183 | epot = -11.2328651858297 | etot = -8.37462296761736 +55000 ekin = 1.30138436197332 | erot = 1.57077970891814 | epot = -11.2467870384005 | etot = -8.37462296750909 +56000 ekin = 1.26522647192232 | erot = 1.64151101613075 | epot = -11.2813604554938 | etot = -8.37462296744077 +57000 ekin = 1.23956119808437 | erot = 1.72363092633031 | epot = -11.337815091859 | etot = -8.37462296744431 +58000 ekin = 1.22620283906725 | erot = 1.81539828229235 | epot = -11.4162240889032 | etot = -8.3746229675436 +59000 ekin = 1.22652758768648 | erot = 1.91400381193546 | epot = -11.5151543673675 | etot = -8.37462296774558 +60000 ekin = 1.24129579501613 | erot = 2.01564970996742 | epot = -11.6315684730212 | etot = -8.37462296803768 +61000 ekin = 1.27057003505312 | erot = 2.11581304358673 | epot = -11.7610060470473 | etot = -8.37462296840743 +62000 ekin = 1.31372115356085 | erot = 2.20955642503253 | epot = -11.8979005473869 | etot = -8.37462296879357 +63000 ekin = 1.36947667734256 | erot = 2.29224896410242 | epot = -12.0363486106153 | etot = -8.37462296917035 +64000 ekin = 1.43596184816363 | erot = 2.35998108781816 | epot = -12.1705659055152 | etot = -8.37462296953339 +65000 ekin = 1.5108757081497 | erot = 2.40947275989103 | epot = -12.294971437873 | etot = -8.37462296983226 +66000 ekin = 1.59162978656338 | erot = 2.43872351537743 | epot = -12.404976271986 | etot = -8.37462297004522 +67000 ekin = 1.67546349074575 | erot = 2.4472618699926 | epot = -12.4973483309005 | etot = -8.37462297016214 +68000 ekin = 1.75953613825208 | erot = 2.43621057967599 | epot = -12.5703696881156 | etot = -8.37462297018751 +69000 ekin = 1.84098201456571 | erot = 2.40815676459644 | epot = -12.6237617493037 | etot = -8.37462297014158 +70000 ekin = 1.91692810522256 | erot = 2.36682660300834 | epot = -12.6583776782867 | etot = -8.37462297005584 +71000 ekin = 1.98449380473026 | erot = 2.31661131420489 | epot = -12.6757280888525 | etot = -8.37462296991739 +72000 ekin = 2.04081287193495 | erot = 2.26215174487671 | epot = -12.6775875867425 | etot = -8.37462296993079 +73000 ekin = 2.08263291328341 | erot = 2.2074336386418 | epot = -12.6646895218716 | etot = -8.37462296994644 +74000 ekin = 2.10698584150829 | erot = 2.15544421118361 | epot = -12.6370530226944 | etot = -8.37462297000245 +75000 ekin = 2.11136525908711 | erot = 2.10816940675056 | epot = -12.5941576359035 | etot = -8.37462297006578 +76000 ekin = 2.09405873141393 | erot = 2.06669472630755 | epot = -12.535376427811 | etot = -8.37462297008955 +77000 ekin = 2.05455135347901 | erot = 2.03147933575638 | epot = -12.4606536592623 | etot = -8.37462297002688 +78000 ekin = 1.99386684227692 | erot = 2.00268171013299 | epot = -12.3711715222582 | etot = -8.37462296984828 +79000 ekin = 1.91474155283387 | erot = 1.98040758803641 | epot = -12.2697721104227 | etot = -8.37462296955247 +80000 ekin = 1.82155513477569 | erot = 1.96479734780216 | epot = -12.1609754517455 | etot = -8.37462296916766 +81000 ekin = 1.71999782481688 | erot = 1.95595086125338 | epot = -12.0505716548134 | etot = -8.37462296874317 +82000 ekin = 1.61651478139496 | erot = 1.95375810375259 | epot = -11.9448958534856 | etot = -8.37462296833801 +83000 ekin = 1.51761134750078 | erot = 1.9577277486063 | epot = -11.8499620641159 | etot = -8.37462296800882 +84000 ekin = 1.42912416355165 | erot = 1.96688313409194 | epot = -11.7706302654422 | etot = -8.37462296779863 +85000 ekin = 1.35556895555397 | erot = 1.97976517498676 | epot = -11.7099570982742 | etot = -8.37462296773344 +86000 ekin = 1.29966988136848 | erot = 1.99452593271691 | epot = -11.6688187819009 | etot = -8.37462296781547 +87000 ekin = 1.26213747948968 | erot = 2.00910214170779 | epot = -11.6458625892978 | etot = -8.3746229681003 +88000 ekin = 1.24134500163873 | erot = 2.02122064243461 | epot = -11.6371886124846 | etot = -8.37462296841123 +89000 ekin = 1.23421644947624 | erot = 2.02900530500587 | epot = -11.6378447232196 | etot = -8.37462296873754 +90000 ekin = 1.2369060424358 | erot = 2.03136372571833 | epot = -11.6428927371716 | etot = -8.37462296901748 +91000 ekin = 1.24531053049757 | erot = 2.02816188261836 | epot = -11.6480953823213 | etot = -8.37462296920538 +92000 ekin = 1.2556439422707 | erot = 2.02032873397327 | epot = -11.6505956455254 | etot = -8.37462296928141 +93000 ekin = 1.26484018817427 | erot = 2.00975004471085 | epot = -11.6492132021398 | etot = -8.37462296925464 +94000 ekin = 1.27076152680841 | erot = 1.99896253062549 | epot = -11.6443470265804 | etot = -8.3746229691465 +95000 ekin = 1.27224696211181 | erot = 1.99076889271338 | epot = -11.6376388238184 | etot = -8.37462296899321 +96000 ekin = 1.26905385172917 | erot = 1.98776908505807 | epot = -11.6314459056163 | etot = -8.37462296882905 +97000 ekin = 1.26173398384347 | erot = 1.99196117307496 | epot = -11.628318125602 | etot = -8.37462296868355 +98000 ekin = 1.25146122958142 | erot = 2.00445279489013 | epot = -11.6305369930529 | etot = -8.37462296858135 +99000 ekin = 1.23981039935408 | erot = 2.02529911459885 | epot = -11.6397324824951 | etot = -8.37462296854214 +100000 ekin = 1.22848889431686 | erot = 2.05346079777955 | epot = -11.6565726606777 | etot = -8.37462296858124 +101000 ekin = 1.21904296342426 | erot = 2.08686922543178 | epot = -11.6805351575624 | etot = -8.37462296870635 +102000 ekin = 1.21258708443142 | erot = 2.12259257652707 | epot = -11.7098026298712 | etot = -8.37462296891269 +103000 ekin = 1.20962138127609 | erot = 2.15710417867589 | epot = -11.7413485291306 | etot = -8.37462296917863 +104000 ekin = 1.20999435064749 | erot = 2.18665201736524 | epot = -11.7712693374785 | etot = -8.37462296946577 +105000 ekin = 1.21303379771948 | erot = 2.20771017012375 | epot = -11.7953669375665 | etot = -8.37462296972326 +106000 ekin = 1.21781939160539 | erot = 2.21746426398198 | epot = -11.8099066254851 | etot = -8.37462296989777 +107000 ekin = 1.22352668485511 | erot = 2.21425769941191 | epot = -11.8124073542125 | etot = -8.37462296994543 +108000 ekin = 1.22975371616707 | erot = 2.19791821277296 | epot = -11.8022948987809 | etot = -8.37462296984092 +109000 ekin = 1.23675326669538 | erot = 2.16990174522961 | epot = -11.781277981508 | etot = -8.37462296958301 +110000 ekin = 1.24552660594304 | erot = 2.13322593016559 | epot = -11.7533755053021 | etot = -8.37462296919346 +111000 ekin = 1.2577699492819 | erot = 2.09220325002851 | epot = -11.7245961680235 | etot = -8.37462296871309 +112000 ekin = 1.27568807280479 | erot = 2.05200951342181 | epot = -11.7023205544238 | etot = -8.37462296819724 +113000 ekin = 1.30169744977575 | erot = 2.01813224570252 | epot = -11.6944526631898 | etot = -8.37462296771154 +114000 ekin = 1.33804251858973 | erot = 1.99574344242881 | epot = -11.7084089283454 | etot = -8.3746229673269 +115000 ekin = 1.3864743192957 | erot = 1.98903581447781 | epot = -11.750133100834 | etot = -8.37462296706049 +116000 ekin = 1.44876446583433 | erot = 2.00047074173032 | epot = -11.8238581746956 | etot = -8.37462296713092 +117000 ekin = 1.52378581535601 | erot = 2.03044339408209 | epot = -11.9288521768895 | etot = -8.37462296745144 +118000 ekin = 1.60840594184234 | erot = 2.07707436259026 | epot = -12.0601032724464 | etot = -8.3746229680138 +119000 ekin = 1.69804077960537 | erot = 2.13624566567642 | epot = -12.208909414054 | etot = -8.3746229687722 +120000 ekin = 1.78696647862329 | erot = 2.20199105617507 | epot = -12.3635805044452 | etot = -8.37462296964685 +121000 ekin = 1.86883508536353 | erot = 2.26718837407865 | epot = -12.5106464299777 | etot = -8.37462297053554 +122000 ekin = 1.93731263285391 | erot = 2.32446087034982 | epot = -12.6363964745349 | etot = -8.37462297133115 +123000 ekin = 1.98673587945814 | erot = 2.3671448998553 | epot = -12.7285037512518 | etot = -8.37462297193835 +124000 ekin = 2.01268857483506 | erot = 2.39015976226587 | epot = -12.77747130939 | etot = -8.37462297228912 +125000 ekin = 2.01242153120634 | erot = 2.3906292535681 | epot = -12.7776737571268 | etot = -8.37462297235236 +126000 ekin = 1.98507290328086 | erot = 2.36815351492882 | epot = -12.7278493903459 | etot = -8.37462297213621 +127000 ekin = 1.93167931643415 | erot = 2.32470375634614 | epot = -12.6310060444627 | etot = -8.37462297168245 +128000 ekin = 1.85500076916878 | erot = 2.26419178968044 | epot = -12.4938155299045 | etot = -8.37462297105528 +129000 ekin = 1.75920795598134 | erot = 2.19182812292603 | epot = -12.3256590492355 | etot = -8.37462297032817 +130000 ekin = 1.6494941584018 | erot = 2.11340935726337 | epot = -12.1375264852354 | etot = -8.37462296957026 +131000 ekin = 1.5316714306691 | erot = 2.03466319553995 | epot = -11.940957595048 | etot = -8.37462296883898 +132000 ekin = 1.41179399813973 | erot = 1.96073697301916 | epot = -11.747153939335 | etot = -8.37462296817611 +133000 ekin = 1.29582771791038 | erot = 1.89586175533292 | epot = -11.5663124408531 | etot = -8.37462296760982 +134000 ekin = 1.18933366770483 | erot = 1.84313053331003 | epot = -11.407087168276 | etot = -8.37462296726118 +135000 ekin = 1.09698845763049 | erot = 1.80418246558928 | epot = -11.27579389016 | etot = -8.37462296694027 +136000 ekin = 1.0227090445408 | erot = 1.77989195852182 | epot = -11.1772239698136 | etot = -8.37462296675101 +137000 ekin = 0.969402888595114 | erot = 1.77022137974227 | epot = -11.1142472350348 | etot = -8.3746229666974 +138000 ekin = 0.938766242876417 | erot = 1.77423425797178 | epot = -11.0876234676251 | etot = -8.37462296677689 +139000 ekin = 0.931209536918657 | erot = 1.79022284403554 | epot = -11.0960553479296 | etot = -8.37462296697544 +140000 ekin = 0.945902360873822 | erot = 1.81588277986714 | epot = -11.1364081080071 | etot = -8.37462296726611 +141000 ekin = 0.980951010695237 | erot = 1.84854552854019 | epot = -11.2041195068463 | etot = -8.37462296761087 +142000 ekin = 1.03368854660442 | erot = 1.88546172258912 | epot = -11.2937732371596 | etot = -8.37462296796605 +143000 ekin = 1.10102464558818 | erot = 1.92410215903288 | epot = -11.3997497729128 | etot = -8.37462296829172 +144000 ekin = 1.17978371180494 | erot = 1.96241851789353 | epot = -11.5168251982593 | etot = -8.37462296856084 +145000 ekin = 1.26696389973302 | erot = 1.99907135517284 | epot = -11.6406582236461 | etot = -8.37462296874025 +146000 ekin = 1.35987698631762 | erot = 2.03338468070444 | epot = -11.767884635915 | etot = -8.37462296889291 +147000 ekin = 1.45616095203023 | erot = 2.06502561999191 | epot = -11.8958095410392 | etot = -8.37462296901703 +148000 ekin = 1.5536968549114 | erot = 2.09388144715375 | epot = -12.0222012712078 | etot = -8.37462296914268 +149000 ekin = 1.65047924324489 | erot = 2.1197667162033 | epot = -12.1448689287442 | etot = -8.37462296929601 +150000 ekin = 1.74448791629898 | erot = 2.14217867903565 | epot = -12.2612895648267 | etot = -8.37462296949208 +151000 ekin = 1.83359650490197 | erot = 2.16016451670454 | epot = -12.3683839913411 | etot = -8.3746229697346 +152000 ekin = 1.91553611044715 | erot = 2.17231614291486 | epot = -12.4624752233745 | etot = -8.37462297001245 +153000 ekin = 1.98791755611589 | erot = 2.17689716712731 | epot = -12.5394376935492 | etot = -8.37462297030604 +154000 ekin = 2.0483072299909 | erot = 2.17205709329807 | epot = -12.5949872938792 | etot = -8.37462297059021 +155000 ekin = 2.09434778140709 | erot = 2.15608363214675 | epot = -12.6250543843915 | etot = -8.37462297083769 +156000 ekin = 2.12391577783728 | erot = 2.12765251039858 | epot = -12.6261912592573 | etot = -8.37462297102139 +157000 ekin = 2.13531004697561 | erot = 2.08604574913232 | epot = -12.5959787672234 | etot = -8.37462297111547 +158000 ekin = 2.12746223168599 | erot = 2.03132820631849 | epot = -12.5334134091002 | etot = -8.37462297109568 +159000 ekin = 2.10015103339202 | erot = 1.96448478928985 | epot = -12.4392587936245 | etot = -8.37462297094262 +160000 ekin = 2.0541841606366 | erot = 1.88751839461918 | epot = -12.3163255258996 | etot = -8.37462297064381 +161000 ekin = 1.99149541371268 | erot = 1.80350457154626 | epot = -12.1696229554605 | etot = -8.37462297020154 +162000 ekin = 1.91510266104675 | erot = 1.71656915682347 | epot = -12.0062947875074 | etot = -8.37462296963722 +163000 ekin = 1.82889680262201 | erot = 1.63175766791047 | epot = -11.8352774395234 | etot = -8.3746229689909 +164000 ekin = 1.73727850175332 | erot = 1.55477450557411 | epot = -11.6666759756462 | etot = -8.37462296831882 +165000 ekin = 1.64470875439839 | erot = 1.49159241029549 | epot = -11.5109241323761 | etot = -8.37462296768223 +166000 ekin = 1.55526715399568 | erot = 1.44796523954016 | epot = -11.3778553606751 | etot = -8.37462296713925 +167000 ekin = 1.47230568197306 | erot = 1.42890789301289 | epot = -11.2758365417201 | etot = -8.37462296673413 +168000 ekin = 1.39825202215286 | erot = 1.43822523216026 | epot = -11.2111002208049 | etot = -8.3746229664918 +169000 ekin = 1.33457196190104 | erot = 1.47816740254126 | epot = -11.1873623308593 | etot = -8.37462296641698 +170000 ekin = 1.28186404086271 | erot = 1.54925939136745 | epot = -11.2057463987274 | etot = -8.37462296649723 +171000 ekin = 1.24010532837011 | erot = 1.65031493319945 | epot = -11.2650432281453 | etot = -8.37462296657577 +172000 ekin = 1.20973432363878 | erot = 1.77850842430668 | epot = -11.362865714917 | etot = -8.37462296697156 +173000 ekin = 1.18958106737811 | erot = 1.9293947268165 | epot = -11.4935987616334 | etot = -8.37462296743879 +174000 ekin = 1.17780375666777 | erot = 2.09752621801777 | epot = -11.6499529426375 | etot = -8.37462296795192 +175000 ekin = 1.17250284106912 | erot = 2.27682305293096 | epot = -11.8239488624907 | etot = -8.37462296849064 +176000 ekin = 1.17177313417491 | erot = 2.46086230703702 | epot = -12.0072584102488 | etot = -8.37462296903687 +177000 ekin = 1.17372471418875 | erot = 2.64315812275379 | epot = -12.191505806514 | etot = -8.37462296957146 +178000 ekin = 1.17649725816054 | erot = 2.81745378599562 | epot = -12.3685740142275 | etot = -8.37462297007139 +179000 ekin = 1.17828959842921 | erot = 2.97803885665107 | epot = -12.5309514255904 | etot = -8.37462297051008 +180000 ekin = 1.17741681900998 | erot = 3.12008209304855 | epot = -12.6721218829184 | etot = -8.37462297085991 +181000 ekin = 1.17239479280082 | erot = 3.23994177497927 | epot = -12.7869595388779 | etot = -8.37462297109781 +182000 ekin = 1.16204161674185 | erot = 3.33528346670118 | epot = -12.8719480549261 | etot = -8.37462297148306 +183000 ekin = 1.14544700201186 | erot = 3.40346825728235 | epot = -12.9235382308529 | etot = -8.37462297155868 +184000 ekin = 1.12187454429756 | erot = 3.4438269073915 | epot = -12.9403244231946 | etot = -8.37462297150555 +185000 ekin = 1.09113819766574 | erot = 3.45752421108284 | epot = -12.9232853800834 | etot = -8.3746229713348 +186000 ekin = 1.05375177637567 | erot = 3.44681260248443 | epot = -12.8751873499234 | etot = -8.37462297106327 +187000 ekin = 1.01100426926464 | erot = 3.41470705189616 | epot = -12.800334291871 | etot = -8.37462297071016 +188000 ekin = 0.964980950088649 | erot = 3.36467106156785 | epot = -12.7042749819527 | etot = -8.37462297029619 +189000 ekin = 0.918502012521078 | erot = 3.30025095733196 | epot = -12.5933759397276 | etot = -8.3746229698746 +190000 ekin = 0.874955375625722 | erot = 3.22483721777127 | epot = -12.4744155628186 | etot = -8.37462296942164 +191000 ekin = 0.838012694189963 | erot = 3.14179385100163 | epot = -12.3544295141824 | etot = -8.37462296899082 +192000 ekin = 0.811264586710992 | erot = 3.05421641257329 | epot = -12.2401039678969 | etot = -8.37462296861265 +193000 ekin = 0.797833231457456 | erot = 2.96485918306279 | epot = -12.1373153828318 | etot = -8.37462296831155 +194000 ekin = 0.800032366300627 | erot = 2.87610608236578 | epot = -12.0507614167681 | etot = -8.37462296810165 +195000 ekin = 0.819137512919833 | erot = 2.78998115247748 | epot = -11.9837416333826 | etot = -8.37462296798529 +196000 ekin = 0.855301818719356 | erot = 2.70818765526146 | epot = -11.9381124419351 | etot = -8.37462296795424 +197000 ekin = 0.907617485284665 | erot = 2.63215574475441 | epot = -11.9143961980334 | etot = -8.37462296799427 +198000 ekin = 0.974291517584257 | erot = 2.56307623018399 | epot = -11.9119907158566 | etot = -8.37462296808839 +199000 ekin = 1.05288651878767 | erot = 2.50190471363121 | epot = -11.9294142006406 | etot = -8.37462296822169 +200000 ekin = 1.14057530731218 | erot = 2.44933274089538 | epot = -11.9645310165904 | etot = -8.37462296838287 +201000 ekin = 1.23436945655772 | erot = 2.40573577404698 | epot = -12.0147281991691 | etot = -8.37462296856442 +202000 ekin = 1.33129982084466 | erot = 2.37111655194155 | epot = -12.0770393415472 | etot = -8.37462296876096 +203000 ekin = 1.42854451444427 | erot = 2.34506402190567 | epot = -12.1482315053186 | etot = -8.37462296896862 +204000 ekin = 1.52351160571853 | erot = 2.32674290434264 | epot = -12.2248774792437 | etot = -8.37462296918254 +205000 ekin = 1.61388837060062 | erot = 2.31491995505471 | epot = -12.3034312950525 | etot = -8.37462296939715 +206000 ekin = 1.6976677526079 | erot = 2.30802500400466 | epot = -12.3803157262185 | etot = -8.37462296960589 +207000 ekin = 1.7731587468784 | erot = 2.30423562983894 | epot = -12.4520173465218 | etot = -8.37462296980448 +208000 ekin = 1.83898325555922 | erot = 2.30156289475855 | epot = -12.5151691203036 | etot = -8.37462296998581 +209000 ekin = 1.8940606525466 | erot = 2.29797193080362 | epot = -12.5666555534955 | etot = -8.37462297014531 +210000 ekin = 1.93758171355956 | erot = 2.29149245614553 | epot = -12.6036971399837 | etot = -8.37462297027863 +211000 ekin = 1.96897499678811 | erot = 2.28032999988876 | epot = -12.6239279670587 | etot = -8.37462297038181 +212000 ekin = 1.98787057423958 | erot = 2.26297816329946 | epot = -12.6254717079902 | etot = -8.37462297045112 +213000 ekin = 1.9940661531065 | erot = 2.23834847729537 | epot = -12.6070376008835 | etot = -8.37462297048167 +214000 ekin = 1.98749971048334 | erot = 2.20579329600804 | epot = -12.5679159769729 | etot = -8.37462297048154 +215000 ekin = 1.96823269345713 | erot = 2.16512069835555 | epot = -12.50797636226 | etot = -8.37462297044735 +216000 ekin = 1.93645036858781 | erot = 2.11663233289542 | epot = -12.4277056718665 | etot = -8.37462297038329 +217000 ekin = 1.89249565101126 | erot = 2.06105227365498 | epot = -12.3281708949562 | etot = -8.37462297028998 +218000 ekin = 1.83696296100957 | erot = 1.99944931813304 | epot = -12.2110352493002 | etot = -8.37462297015758 +219000 ekin = 1.77087997199992 | erot = 1.93321768349696 | epot = -12.0787206254576 | etot = -8.37462296996071 +220000 ekin = 1.69598414200819 | erot = 1.86416918368551 | epot = -11.9347762953548 | etot = -8.37462296966108 +221000 ekin = 1.61504938765088 | erot = 1.79472971030197 | epot = -11.7844020671754 | etot = -8.37462296922251 +222000 ekin = 1.53214607791996 | erot = 1.72813764736931 | epot = -11.6349066939255 | etot = -8.3746229686362 +223000 ekin = 1.45266240883145 | erot = 1.66846349300071 | epot = -11.4957488697764 | etot = -8.37462296794429 +224000 ekin = 1.38293292450132 | erot = 1.62027927221214 | epot = -11.3778351639601 | etot = -8.37462296724662 +225000 ekin = 1.32944348952763 | erot = 1.58793473617097 | epot = -11.2920011923816 | etot = -8.37462296668304 +226000 ekin = 1.29777350141001 | erot = 1.57457480049465 | epot = -11.2469712682749 | etot = -8.37462296637022 +227000 ekin = 1.2915871154549 | erot = 1.58136206120083 | epot = -11.2475721430407 | etot = -8.37462296638494 +228000 ekin = 1.3119916055049 | erot = 1.60705168356014 | epot = -11.2936662557524 | etot = -8.37462296668736 +229000 ekin = 1.35720775781584 | erot = 1.6487242796873 | epot = -11.3805550048115 | etot = -8.37462296730835 +230000 ekin = 1.42320705813345 | erot = 1.70117239435449 | epot = -11.4990024205433 | etot = -8.37462296805538 +231000 ekin = 1.50467169677602 | erot = 1.75808746579058 | epot = -11.6373821313703 | etot = -8.37462296880375 +232000 ekin = 1.59576180204816 | erot = 1.81345446216761 | epot = -11.7838392336753 | etot = -8.37462296945955 +233000 ekin = 1.69077156764805 | erot = 1.8623377060858 | epot = -11.9277322437063 | etot = -8.37462296997249 +234000 ekin = 1.78453671679948 | erot = 1.90129507954632 | epot = -12.0604547666799 | etot = -8.37462297033413 +235000 ekin = 1.87261122259015 | erot = 1.92842207171143 | epot = -12.1756562648651 | etot = -8.37462297056357 +236000 ekin = 1.95129507586097 | erot = 1.94312673772433 | epot = -12.2690447842764 | etot = -8.37462297069106 +237000 ekin = 2.01688127570934 | erot = 1.945878385496 | epot = -12.3373826321098 | etot = -8.37462297090445 +238000 ekin = 2.06554471096668 | erot = 1.93754713481341 | epot = -12.3777148167617 | etot = -8.37462297098157 +239000 ekin = 2.09498833917127 | erot = 1.91896908743888 | epot = -12.388580397607 | etot = -8.37462297099681 +240000 ekin = 2.10387887335875 | erot = 1.8911406789343 | epot = -12.3696425232258 | etot = -8.3746229709327 +241000 ekin = 2.09205058134753 | erot = 1.85524232773675 | epot = -12.3219158798526 | etot = -8.37462297076831 +242000 ekin = 2.06070692356709 | erot = 1.81270484104086 | epot = -12.2480347350935 | etot = -8.37462297048556 +243000 ekin = 2.01255526288362 | erot = 1.76529169809244 | epot = -12.152469931059 | etot = -8.37462297008292 +244000 ekin = 1.95178746173521 | erot = 1.71512317980711 | epot = -12.0415336111134 | etot = -8.37462296957109 +245000 ekin = 1.88387514784669 | erot = 1.66462101119846 | epot = -11.9231191280349 | etot = -8.37462296898979 +246000 ekin = 1.81512558267746 | erot = 1.61637080971478 | epot = -11.8061193607923 | etot = -8.37462296840006 +247000 ekin = 1.75197548737566 | erot = 1.5728912903863 | epot = -11.6994897456374 | etot = -8.37462296787547 +248000 ekin = 1.70016015194902 | erot = 1.5363664174364 | epot = -11.6111495368736 | etot = -8.37462296748817 +249000 ekin = 1.66404391454297 | erot = 1.50839677555172 | epot = -11.5470636572543 | etot = -8.3746229671596 +250000 ekin = 1.64635032469229 | erot = 1.48977166427928 | epot = -11.5107449561774 | etot = -8.37462296720584 +251000 ekin = 1.64670868822414 | erot = 1.48021150770257 | epot = -11.5015431633557 | etot = -8.37462296742897 +252000 ekin = 1.66264181464383 | erot = 1.47871062656297 | epot = -11.5159754089801 | etot = -8.37462296777332 +253000 ekin = 1.69027564040396 | erot = 1.48380069510011 | epot = -11.5486993036766 | etot = -8.37462296817249 +254000 ekin = 1.72505301291723 | erot = 1.49382397147224 | epot = -11.593499952956 | etot = -8.37462296856652 +255000 ekin = 1.76239471231517 | erot = 1.50720813838028 | epot = -11.6442258196118 | etot = -8.37462296891633 +256000 ekin = 1.79816893498569 | erot = 1.52259254469775 | epot = -11.6953844488861 | etot = -8.37462296920265 +257000 ekin = 1.82895095239692 | erot = 1.53887801863897 | epot = -11.7424519404559 | etot = -8.37462296941997 +258000 ekin = 1.85212386739561 | erot = 1.55528591409788 | epot = -11.7820327510626 | etot = -8.37462296956908 +259000 ekin = 1.86588413888215 | erot = 1.57137656836564 | epot = -11.8118836768993 | etot = -8.37462296965154 +260000 ekin = 1.86922537289867 | erot = 1.58707491263398 | epot = -11.8309232551859 | etot = -8.37462296965327 +261000 ekin = 1.86194745777955 | erot = 1.60277606186355 | epot = -11.8393464893234 | etot = -8.3746229696803 +262000 ekin = 1.84441202421295 | erot = 1.61874454524355 | epot = -11.8377795390081 | etot = -8.37462296955161 +263000 ekin = 1.81775632997606 | erot = 1.63584439963916 | epot = -11.8282236989399 | etot = -8.37462296932469 +264000 ekin = 1.78414336143448 | erot = 1.65581672859407 | epot = -11.8145830590343 | etot = -8.37462296900574 +265000 ekin = 1.74659811333657 | erot = 1.68088156362787 | epot = -11.8021026455966 | etot = -8.37462296863215 +266000 ekin = 1.70875551588584 | erot = 1.71332387538078 | epot = -11.7967023595414 | etot = -8.37462296827477 +267000 ekin = 1.67443624978574 | erot = 1.7550108928448 | epot = -11.8040701106191 | etot = -8.37462296798853 +268000 ekin = 1.64712713207523 | erot = 1.80695733277667 | epot = -11.8287074326935 | etot = -8.37462296784159 +269000 ekin = 1.62949021142684 | erot = 1.8688326756718 | epot = -11.8729458549715 | etot = -8.37462296787285 +270000 ekin = 1.62285159922472 | erot = 1.93872810894281 | epot = -11.9362026762891 | etot = -8.37462296812156 +271000 ekin = 1.6268863104375 | erot = 2.01317767222039 | epot = -12.0146869512063 | etot = -8.37462296854845 +272000 ekin = 1.63981668010415 | erot = 2.08746423747643 | epot = -12.1019038866665 | etot = -8.37462296908593 +273000 ekin = 1.65880091169022 | erot = 2.15626799363764 | epot = -12.1896918749698 | etot = -8.37462296964197 +274000 ekin = 1.68050753849913 | erot = 2.2144872213087 | epot = -12.2696177299304 | etot = -8.37462297012254 +275000 ekin = 1.70172643739792 | erot = 2.25805265702192 | epot = -12.3344020648724 | etot = -8.37462297045251 +276000 ekin = 1.71987527696161 | erot = 2.28456562448906 | epot = -12.3790638720395 | etot = -8.37462297058887 +277000 ekin = 1.73331269261593 | erot = 2.29364905663789 | epot = -12.4015847197774 | etot = -8.37462297052361 +278000 ekin = 1.74143735013745 | erot = 2.28698125838894 | epot = -12.4030415787994 | etot = -8.37462297027302 +279000 ekin = 1.74460802870594 | erot = 2.26806682992263 | epot = -12.3872978285229 | etot = -8.37462296989437 +280000 ekin = 1.74394008412444 | erot = 2.24171314051926 | epot = -12.3602761940829 | etot = -8.37462296943918 +281000 ekin = 1.74088698058183 | erot = 2.21312908436282 | epot = -12.3286390340534 | etot = -8.37462296910875 +282000 ekin = 1.7366965645871 | erot = 2.18704204449556 | epot = -12.2983615778781 | etot = -8.37462296879543 +283000 ekin = 1.732290073716 | erot = 2.16744679622838 | epot = -12.2743598385787 | etot = -8.37462296863431 +284000 ekin = 1.72792109204538 | erot = 2.15675164213738 | epot = -12.2592957028517 | etot = -8.3746229686689 +285000 ekin = 1.72297480902862 | erot = 2.15537559427286 | epot = -12.2529733722001 | etot = -8.37462296889862 +286000 ekin = 1.71598432453039 | erot = 2.16179000838375 | epot = -12.2523973021716 | etot = -8.37462296925743 +287000 ekin = 1.70498524220327 | erot = 2.17315503013707 | epot = -12.2527632419523 | etot = -8.37462296961193 +288000 ekin = 1.68823578051942 | erot = 2.18649203663142 | epot = -12.2493507869533 | etot = -8.37462296980243 +289000 ekin = 1.66510970376211 | erot = 2.19999055777926 | epot = -12.2397232312615 | etot = -8.37462296972011 +290000 ekin = 1.63674302037987 | erot = 2.21381252699345 | epot = -12.2251785167484 | etot = -8.37462296937506 +291000 ekin = 1.60601874197424 | erot = 2.22992661048329 | epot = -12.2105683213541 | etot = -8.37462296889661 +292000 ekin = 1.57682389343777 | erot = 2.25107800691089 | epot = -12.2025248687821 | etot = -8.37462296843347 +293000 ekin = 1.55301992418707 | erot = 2.27950943304611 | epot = -12.2071523254135 | etot = -8.37462296818029 +294000 ekin = 1.53731454048196 | erot = 2.31583078837889 | epot = -12.2277682970271 | etot = -8.37462296816629 +295000 ekin = 1.53083265562523 | erot = 2.35873605655292 | epot = -12.2641916805469 | etot = -8.37462296836872 +296000 ekin = 1.53318706455254 | erot = 2.4052808467906 | epot = -12.3130908800621 | etot = -8.37462296871895 +297000 ekin = 1.54281493583631 | erot = 2.45151931863468 | epot = -12.3689572236285 | etot = -8.37462296915754 +298000 ekin = 1.55733608765133 | erot = 2.49306411731949 | epot = -12.4250231746883 | etot = -8.37462296971744 +299000 ekin = 1.57407386288266 | erot = 2.52498633848769 | epot = -12.473683171534 | etot = -8.37462297016362 +300000 ekin = 1.59001535760027 | erot = 2.54349315182865 | epot = -12.5081314800016 | etot = -8.37462297057271 +301000 ekin = 1.60189886822636 | erot = 2.54585083166192 | epot = -12.5223726708137 | etot = -8.3746229709254 +302000 ekin = 1.60620251585623 | erot = 2.53039812867646 | epot = -12.5112236158409 | etot = -8.37462297130826 +303000 ekin = 1.59914065240599 | erot = 2.49598280993792 | epot = -12.4697464340452 | etot = -8.37462297170129 +304000 ekin = 1.57679795693766 | erot = 2.44177332378527 | epot = -12.3931942527977 | etot = -8.37462297207482 +305000 ekin = 1.53574304374055 | erot = 2.36761905414217 | epot = -12.2779850699661 | etot = -8.37462297208338 +306000 ekin = 1.4739286655962 | erot = 2.27453104047924 | epot = -12.1230826782583 | etot = -8.37462297218286 +307000 ekin = 1.39050823398577 | erot = 2.16376504506915 | epot = -11.9288962509201 | etot = -8.37462297186516 +308000 ekin = 1.28961522980587 | erot = 2.039776672584 | epot = -11.7040148706632 | etot = -8.37462296827334 +309000 ekin = 1.0578293749372 | erot = 1.83361716570652 | epot = -11.2660695010506 | etot = -8.37462296040685 +310000 ekin = 1.14450415449021 | erot = 1.58483272602451 | epot = -11.103959838692 | etot = -8.37462295817728 +311000 ekin = 1.41922601312504 | erot = 1.45460499880731 | epot = -11.2484540448428 | etot = -8.37462303291044 +312000 ekin = 1.45261330232178 | erot = 1.37611906651658 | epot = -11.2033554015526 | etot = -8.37462303271421 +313000 ekin = 1.47884377174098 | erot = 1.31854286229477 | epot = -11.1720096664216 | etot = -8.37462303238585 +314000 ekin = 1.49756299811574 | erot = 1.28320357876905 | epot = -11.1553896088949 | etot = -8.37462303201008 +315000 ekin = 1.51332559187953 | erot = 1.27043025389329 | epot = -11.1583788774965 | etot = -8.37462303172366 +316000 ekin = 1.53080061117969 | erot = 1.27925593275756 | epot = -11.1846795755424 | etot = -8.37462303160514 +317000 ekin = 1.55378721590823 | erot = 1.30719554367504 | epot = -11.2356057912733 | etot = -8.37462303169002 +318000 ekin = 1.58370434541029 | erot = 1.34913652060387 | epot = -11.3074638985376 | etot = -8.37462303252346 +319000 ekin = 1.61943484148203 | erot = 1.39801478359231 | epot = -11.3920726581924 | etot = -8.37462303311802 +320000 ekin = 1.65864783760474 | erot = 1.44696670459029 | epot = -11.4802375759965 | etot = -8.37462303380145 +321000 ekin = 1.69766983847289 | erot = 1.48920524279011 | epot = -11.561498115728 | etot = -8.37462303446499 +322000 ekin = 1.73222385846008 | erot = 1.51888544570663 | epot = -11.6257323391488 | etot = -8.37462303498212 +323000 ekin = 1.75834700852284 | erot = 1.53202956630737 | epot = -11.6649996100693 | etot = -8.37462303523908 +324000 ekin = 1.7732465004629 | erot = 1.5273259702946 | epot = -11.6751955059262 | etot = -8.37462303516874 +325000 ekin = 1.77583924216924 | erot = 1.50655389358375 | epot = -11.6570161705538 | etot = -8.37462303480081 +326000 ekin = 1.76682929376817 | erot = 1.47436928283839 | epot = -11.6158216107554 | etot = -8.37462303414888 +327000 ekin = 1.74834602231073 | erot = 1.4379436720269 | epot = -11.5609127276988 | etot = -8.37462303336115 +328000 ekin = 1.72331109821176 | erot = 1.40578615079664 | epot = -11.5037202815769 | etot = -8.37462303256846 +329000 ekin = 1.69488797673317 | erot = 1.3863558002332 | epot = -11.4558668088442 | etot = -8.37462303187786 +330000 ekin = 1.66566513334694 | erot = 1.38702252391914 | epot = -11.4273106886493 | etot = -8.37462303138319 +331000 ekin = 1.6373218516614 | erot = 1.41331220646666 | epot = -11.4252570892349 | etot = -8.37462303110686 +332000 ekin = 1.61073968003952 | erot = 1.46826665363511 | epot = -11.453629364732 | etot = -8.37462303105739 +333000 ekin = 1.5860523210645 | erot = 1.55220559043164 | epot = -11.5128809427305 | etot = -8.37462303123435 +334000 ekin = 1.56284415922285 | erot = 1.66255678080492 | epot = -11.600023971619 | etot = -8.37462303159123 +335000 ekin = 1.54014240613776 | erot = 1.79443783502794 | epot = -11.7092032732475 | etot = -8.37462303208181 +336000 ekin = 1.5167045521657 | erot = 1.94117931563298 | epot = -11.8325069004484 | etot = -8.3746230326497 +337000 ekin = 1.49128277555494 | erot = 2.09492414345281 | epot = -11.9608299522434 | etot = -8.37462303323563 +338000 ekin = 1.46282625482992 | erot = 2.24735936520941 | epot = -12.0848086538231 | etot = -8.37462303378375 +339000 ekin = 1.43063896798261 | erot = 2.39044100153422 | epot = -12.1957030037649 | etot = -8.37462303424805 +340000 ekin = 1.39448012483982 | erot = 2.51702660359006 | epot = -12.2861297630263 | etot = -8.3746230345964 +341000 ekin = 1.35460313822206 | erot = 2.6213528403744 | epot = -12.3505790134087 | etot = -8.37462303481223 +342000 ekin = 1.31173936863004 | erot = 2.69933546749698 | epot = -12.385697871018 | etot = -8.37462303489103 +343000 ekin = 1.26704159860198 | erot = 2.74871044551737 | epot = -12.390375078956 | etot = -8.37462303483662 +344000 ekin = 1.22200654509472 | erot = 2.76906107654549 | epot = -12.3656906562962 | etot = -8.37462303465604 +345000 ekin = 1.17839357225688 | erot = 2.7617768946551 | epot = -12.3147935012699 | etot = -8.37462303435793 +346000 ekin = 1.13814730560306 | erot = 2.72996678569835 | epot = -12.2427371252557 | etot = -8.37462303395427 +347000 ekin = 1.10331757839143 | erot = 2.67831421953948 | epot = -12.1562548313949 | etot = -8.374623033464 +348000 ekin = 1.07595787263669 | erot = 2.61283600667651 | epot = -12.0634169122313 | etot = -8.37462303291812 +349000 ekin = 1.05798147191732 | erot = 2.54050407789418 | epot = -11.9731085821733 | etot = -8.37462303236178 +350000 ekin = 1.05096760963779 | erot = 2.46871550808003 | epot = -11.8943061495696 | etot = -8.37462303185175 +351000 ekin = 1.055934374293 | erot = 2.40463774698031 | epot = -11.8351951527218 | etot = -8.37462303144848 +352000 ekin = 1.07311971186474 | erot = 2.35449555191691 | epot = -11.802238294989 | etot = -8.37462303120734 +353000 ekin = 1.10182415540774 | erot = 2.32288867128237 | epot = -11.7993358578587 | etot = -8.37462303116861 +354000 ekin = 1.14036300464639 | erot = 2.31223409502398 | epot = -11.8272201310208 | etot = -8.37462303135046 +355000 ekin = 1.18615564007818 | erot = 2.32242185962034 | epot = -11.8832005314415 | etot = -8.37462303174298 +356000 ekin = 1.23595386569849 | erot = 2.35076326964225 | epot = -11.9613401676472 | etot = -8.37462303230647 +357000 ekin = 1.28618457758612 | erot = 2.39228504524977 | epot = -12.0530926558097 | etot = -8.37462303297378 +358000 ekin = 1.33335672484009 | erot = 2.44036693764229 | epot = -12.1483466961434 | etot = -8.37462303366097 +359000 ekin = 1.3744661142348 | erot = 2.48763760748978 | epot = -12.2367267560058 | etot = -8.37462303428119 +360000 ekin = 1.40733698540061 | erot = 2.52696891747122 | epot = -12.3089289376309 | etot = -8.37462303475905 +361000 ekin = 1.4308523011706 | erot = 2.55266032656765 | epot = -12.35813566267 | etot = -8.37462303493178 +362000 ekin = 1.4449802341948 | erot = 2.56161192448427 | epot = -12.3812151936927 | etot = -8.37462303501366 +363000 ekin = 1.45080808015421 | erot = 2.55177253019042 | epot = -12.3772036452516 | etot = -8.37462303490699 +364000 ekin = 1.45046982069901 | erot = 2.52283864584328 | epot = -12.3479315011827 | etot = -8.37462303464038 +365000 ekin = 1.44693366151984 | erot = 2.47609933176712 | epot = -12.2976560275503 | etot = -8.3746230342633 +366000 ekin = 1.44366094468002 | erot = 2.41401126337658 | epot = -12.2322952418937 | etot = -8.37462303383704 +367000 ekin = 1.44416618229162 | erot = 2.33969773429716 | epot = -12.1584869500125 | etot = -8.37462303342374 +368000 ekin = 1.45154164412073 | erot = 2.25648465085064 | epot = -12.0826493280453 | etot = -8.37462303307398 +369000 ekin = 1.46802482611055 | erot = 2.16757470029821 | epot = -12.010222559226 | etot = -8.37462303281721 +370000 ekin = 1.49468484157952 | erot = 2.07591739973062 | epot = -11.9452252739688 | etot = -8.37462303265869 +371000 ekin = 1.53128479294091 | erot = 1.98426522628829 | epot = -11.8901730518129 | etot = -8.37462303258368 +372000 ekin = 1.57634160155613 | erot = 1.8953362606454 | epot = -11.8463008947685 | etot = -8.374623032567 +373000 ekin = 1.62736107596715 | erot = 1.81196417168806 | epot = -11.8139482802385 | etot = -8.37462303258332 +374000 ekin = 1.68119274504245 | erot = 1.73713269144088 | epot = -11.7929484690968 | etot = -8.37462303261351 +375000 ekin = 1.73444043052933 | erot = 1.67385884334656 | epot = -11.7829223065195 | etot = -8.37462303264361 +376000 ekin = 1.78387586144014 | erot = 1.62497473906331 | epot = -11.7834736331733 | etot = -8.37462303266983 +377000 ekin = 1.82648186091977 | erot = 1.59275354369161 | epot = -11.7938584374902 | etot = -8.37462303287884 +378000 ekin = 1.85889028460836 | erot = 1.57838589666623 | epot = -11.8118992141858 | etot = -8.37462303291125 +379000 ekin = 1.87974734421412 | erot = 1.58231910072821 | epot = -11.8366894778907 | etot = -8.37462303294839 +380000 ekin = 1.88876618247971 | erot = 1.6039785204282 | epot = -11.8673677359262 | etot = -8.37462303301827 +381000 ekin = 1.88634387025615 | erot = 1.6416225350766 | epot = -11.9025894384717 | etot = -8.37462303313899 +382000 ekin = 1.87329602399987 | erot = 1.69239968364314 | epot = -11.9403187409513 | etot = -8.37462303330827 +383000 ekin = 1.8506776691208 | erot = 1.75260724973969 | epot = -11.9779079523648 | etot = -8.37462303350427 +384000 ekin = 1.81972884480745 | erot = 1.81808771261031 | epot = -12.0124395911113 | etot = -8.37462303369356 +385000 ekin = 1.78192764776998 | erot = 1.88463133786728 | epot = -12.0411820195034 | etot = -8.37462303386617 +386000 ekin = 1.7389611730154 | erot = 1.94830024178168 | epot = -12.0618844487816 | etot = -8.37462303398448 +387000 ekin = 1.6926170395659 | erot = 2.00550933075364 | epot = -12.0727494044579 | etot = -8.37462303413835 +388000 ekin = 1.64442362564975 | erot = 2.05290262288172 | epot = -12.0719492828229 | etot = -8.3746230342914 +389000 ekin = 1.59562809726233 | erot = 2.08769097010103 | epot = -12.0579421017188 | etot = -8.37462303435545 +390000 ekin = 1.54727258078712 | erot = 2.10804034821868 | epot = -12.0299359634134 | etot = -8.37462303440755 +391000 ekin = 1.5004266868918 | erot = 2.11301685840078 | epot = -11.988066579574 | etot = -8.37462303428138 +392000 ekin = 1.45669956782597 | erot = 2.10352612083869 | epot = -11.934848722603 | etot = -8.37462303393835 +393000 ekin = 1.41857599109012 | erot = 2.08263213471398 | epot = -11.875831159199 | etot = -8.37462303339486 +394000 ekin = 1.38932612627839 | erot = 2.05528425943482 | epot = -11.8192334184618 | etot = -8.37462303274861 +395000 ekin = 1.37246101478421 | erot = 2.02739319427239 | epot = -11.7744772412156 | etot = -8.37462303215901 +396000 ekin = 1.37078907987896 | erot = 2.00445159240664 | epot = -11.7498637040825 | etot = -8.37462303179685 +397000 ekin = 1.38538853999943 | erot = 1.99011302537625 | epot = -11.7501245971575 | etot = -8.37462303178181 +398000 ekin = 1.41490531161701 | erot = 1.98519641778399 | epot = -11.7747247615396 | etot = -8.37462303213862 +399000 ekin = 1.45547085036343 | erot = 1.98743025594767 | epot = -11.8175241391056 | etot = -8.37462303279446 +400000 ekin = 1.50126526406662 | erot = 1.99196444869315 | epot = -11.8678527463724 | etot = -8.3746230336126 +401000 ekin = 1.54549713891549 | erot = 1.99242148352443 | epot = -11.9125416568768 | etot = -8.37462303443686 +402000 ekin = 1.58148802753449 | erot = 1.98217540610574 | epot = -11.9382864687617 | etot = -8.37462303512152 +403000 ekin = 1.60364407572846 | erot = 1.95563446459428 | epot = -11.9339015758638 | etot = -8.37462303554105 +404000 ekin = 1.60823718231449 | erot = 1.90940860688998 | epot = -11.8922688248045 | etot = -8.37462303560003 +405000 ekin = 1.59393186875414 | erot = 1.84321418438518 | epot = -11.8117690883971 | etot = -8.37462303525783 +406000 ekin = 1.56197926550461 | erot = 1.76026394072057 | epot = -11.6968662407814 | etot = -8.37462303455625 +407000 ekin = 1.51595319782289 | erot = 1.66689496115233 | epot = -11.5574711925961 | etot = -8.37462303362087 +408000 ekin = 1.46103089399041 | erot = 1.57144700034374 | epot = -11.4071009269552 | etot = -8.374623032621 +409000 ekin = 1.40302353808214 | erot = 1.48274963105006 | epot = -11.2603962008454 | etot = -8.37462303171318 +410000 ekin = 1.34747963365306 | erot = 1.40871679572282 | epot = -11.1308194603671 | etot = -8.37462303099118 +411000 ekin = 1.2414284292792 | erot = 1.36765891027364 | epot = -10.9837103545922 | etot = -8.37462301503931 +412000 ekin = 1.07606206466598 | erot = 1.44463891804017 | epot = -10.8953239884252 | etot = -8.37462300571905 +413000 ekin = 1.04694922469639 | erot = 1.51102600613188 | epot = -10.9325982588149 | etot = -8.37462302798667 +414000 ekin = 1.03606467090392 | erot = 1.52895884328666 | epot = -10.9396465423142 | etot = -8.37462302812358 +415000 ekin = 1.03698178422018 | erot = 1.56970634086054 | epot = -10.9813111534884 | etot = -8.3746230284077 +416000 ekin = 1.0484279442172 | erot = 1.63005774223143 | epot = -11.0531087152573 | etot = -8.37462302880862 +417000 ekin = 1.06841333535673 | erot = 1.70571770479095 | epot = -11.1487540694421 | etot = -8.37462302929443 +418000 ekin = 1.09444701005109 | erot = 1.79158405306266 | epot = -11.2606540929522 | etot = -8.37462302983849 +419000 ekin = 1.12371544113075 | erot = 1.88200392342424 | epot = -11.3803423949712 | etot = -8.37462303041625 +420000 ekin = 1.15322596863741 | erot = 1.97103956947901 | epot = -11.4988885691128 | etot = -8.37462303099641 +421000 ekin = 1.17996638670221 | erot = 2.05281125535604 | epot = -11.6074006735892 | etot = -8.37462303153091 +422000 ekin = 1.20115062981133 | erot = 2.12197272517915 | epot = -11.6977463869443 | etot = -8.37462303195381 +423000 ekin = 1.21456879342739 | erot = 2.17429924607165 | epot = -11.7634910716972 | etot = -8.37462303219813 +424000 ekin = 1.21895541018794 | erot = 2.20725430505418 | epot = -11.8008327474652 | etot = -8.37462303222309 +425000 ekin = 1.21420953470736 | erot = 2.22030001430874 | epot = -11.8091325810583 | etot = -8.37462303204219 +426000 ekin = 1.20134505265812 | erot = 2.214761428149 | epot = -11.7907295125141 | etot = -8.37462303170695 +427000 ekin = 1.18219319315412 | erot = 2.19340434236676 | epot = -11.7502205668115 | etot = -8.37462303129061 +428000 ekin = 1.15899921940922 | erot = 2.15981652249817 | epot = -11.6934387727657 | etot = -8.37462303085828 +429000 ekin = 1.13415683500802 | erot = 2.11790831243066 | epot = -11.6266881762556 | etot = -8.37462302881691 +430000 ekin = 1.11403963820971 | erot = 2.07460238347228 | epot = -11.5632650504428 | etot = -8.37462302876084 +431000 ekin = 1.10124843427953 | erot = 2.03325324116064 | epot = -11.5091247042084 | etot = -8.37462302876824 +432000 ekin = 1.09509673682051 | erot = 1.99414694703558 | epot = -11.4638667126925 | etot = -8.37462302883644 +433000 ekin = 1.09463609314624 | erot = 1.95711348582247 | epot = -11.4263726079127 | etot = -8.37462302894401 +434000 ekin = 1.0980947201295 | erot = 1.9211128356985 | epot = -11.3938305852091 | etot = -8.37462302938109 +435000 ekin = 1.10341624338792 | erot = 1.88492142830318 | epot = -11.3629607010968 | etot = -8.37462302940571 +436000 ekin = 1.11020757162805 | erot = 1.84854231975901 | epot = -11.3333729208369 | etot = -8.37462302944983 +437000 ekin = 1.11803889537731 | erot = 1.81186902511195 | epot = -11.3045309499979 | etot = -8.37462302950868 +438000 ekin = 1.12642172160223 | erot = 1.77470718111897 | epot = -11.2757519322953 | etot = -8.37462302957406 +439000 ekin = 1.13485148153866 | erot = 1.73686282079482 | epot = -11.2463373319672 | etot = -8.37462302963374 +440000 ekin = 1.14287335820563 | erot = 1.69826079507224 | epot = -11.2157571829505 | etot = -8.37462302967267 +441000 ekin = 1.15016795453003 | erot = 1.65908318343061 | epot = -11.1838741676311 | etot = -8.37462302967045 +442000 ekin = 1.15664284201482 | erot = 1.61992313518266 | epot = -11.1511890068216 | etot = -8.37462302962409 +443000 ekin = 1.16253418069013 | erot = 1.58179210099529 | epot = -11.1189493112082 | etot = -8.37462302952279 +444000 ekin = 1.16846798531266 | erot = 1.5461446661337 | epot = -11.0892356808159 | etot = -8.37462302936959 +445000 ekin = 1.17546820346624 | erot = 1.51479732961039 | epot = -11.0648885622563 | etot = -8.37462302917964 +446000 ekin = 1.18488743024694 | erot = 1.4897380208828 | epot = -11.0492484801105 | etot = -8.37462302898081 +447000 ekin = 1.19824347153649 | erot = 1.47284289980585 | epot = -11.0457094001527 | etot = -8.37462302881034 +448000 ekin = 1.21696535091566 | erot = 1.4655476599557 | epot = -11.0571360395825 | etot = -8.37462302871109 +449000 ekin = 1.24207954598559 | erot = 1.46851271093831 | epot = -11.0852152856444 | etot = -8.37462302872051 +450000 ekin = 1.27389445230352 | erot = 1.48136016742263 | epot = -11.129877648597 | etot = -8.37462302887088 +451000 ekin = 1.31179903842807 | erot = 1.50255470267712 | epot = -11.1889767701161 | etot = -8.37462302901093 +452000 ekin = 1.35460859520386 | erot = 1.52989164327156 | epot = -11.2591232679085 | etot = -8.37462302943311 +453000 ekin = 1.39989469250065 | erot = 1.55983588432741 | epot = -11.3343536067678 | etot = -8.37462302993971 +454000 ekin = 1.4443795754955 | erot = 1.58822152329946 | epot = -11.4072241292536 | etot = -8.37462303045863 +455000 ekin = 1.48456015878112 | erot = 1.6110361600441 | epot = -11.4702193497298 | etot = -8.37462303090461 +456000 ekin = 1.5173332961521 | erot = 1.62510652435415 | epot = -11.5170628516973 | etot = -8.37462303119105 +457000 ekin = 1.54029245797507 | erot = 1.62854015385721 | epot = -11.5434556431077 | etot = -8.37462303127543 +458000 ekin = 1.55209787062638 | erot = 1.62122255615519 | epot = -11.5479434578284 | etot = -8.37462303104684 +459000 ekin = 1.55414659187634 | erot = 1.6057199111291 | epot = -11.5344895335887 | etot = -8.37462303058322 +460000 ekin = 1.54960099436722 | erot = 1.58640018749909 | epot = -11.5106242118337 | etot = -8.37462302996738 +461000 ekin = 1.54273124224815 | erot = 1.56872252266498 | epot = -11.4860767942389 | etot = -8.37462302932575 +462000 ekin = 1.5379558944902 | erot = 1.55825929919717 | epot = -11.4708382224928 | etot = -8.3746230288054 +463000 ekin = 1.53875903307901 | erot = 1.55959299575919 | epot = -11.4729750573654 | etot = -8.37462302852723 +464000 ekin = 1.5468202951179 | erot = 1.5753418689505 | epot = -11.4967851926248 | etot = -8.37462302855638 +465000 ekin = 1.5616294650245 | erot = 1.60564212073123 | epot = -11.5418946146288 | etot = -8.37462302887307 +466000 ekin = 1.58070265304299 | erot = 1.64822662156225 | epot = -11.603552303989 | etot = -8.37462302938373 +467000 ekin = 1.60035208027293 | erot = 1.69905719079097 | epot = -11.6740323010126 | etot = -8.37462302994875 +468000 ekin = 1.61673623107329 | erot = 1.75335443246826 | epot = -11.7447136939725 | etot = -8.37462303043099 +469000 ekin = 1.62683085007104 | erot = 1.80670922025691 | epot = -11.8081631010581 | etot = -8.37462303073019 +470000 ekin = 1.62907239972705 | erot = 1.85596584024091 | epot = -11.8596612707768 | etot = -8.37462303080888 +471000 ekin = 1.62354687373203 | erot = 1.8996612917076 | epot = -11.897831196133 | etot = -8.37462303069334 +472000 ekin = 1.61170510379461 | erot = 1.93800410341077 | epot = -11.9243322376463 | etot = -8.37462303044088 +473000 ekin = 1.59590324450911 | erot = 1.97246730641982 | epot = -11.9429935810563 | etot = -8.37462303012741 +474000 ekin = 1.5788652318122 | erot = 2.00526149881422 | epot = -11.9587497604456 | etot = -8.37462302981915 +475000 ekin = 1.56312071578956 | erot = 2.03882982960352 | epot = -11.97657357496 | etot = -8.37462302956695 +476000 ekin = 1.55063074695145 | erot = 2.07545668637062 | epot = -12.0007104627129 | etot = -8.37462302939086 +477000 ekin = 1.54263588410857 | erot = 2.11704231172364 | epot = -12.0343012251349 | etot = -8.37462302930267 +478000 ekin = 1.53956151542023 | erot = 2.16493101565207 | epot = -12.079115560379 | etot = -8.37462302930667 +479000 ekin = 1.54104337297963 | erot = 2.21977101927418 | epot = -12.1354374216592 | etot = -8.37462302940542 +480000 ekin = 1.54600976096978 | erot = 2.28138261400151 | epot = -12.202015404568 | etot = -8.37462302959675 +481000 ekin = 1.55280606024745 | erot = 2.34867771788771 | epot = -12.2761068080027 | etot = -8.37462302986758 +482000 ekin = 1.55937339634714 | erot = 2.41971772771095 | epot = -12.3537141542431 | etot = -8.37462303018505 +483000 ekin = 1.56350104452682 | erot = 2.49198464322671 | epot = -12.4301087182504 | etot = -8.37462303049682 +484000 ekin = 1.56314467772463 | erot = 2.56280026280356 | epot = -12.5005679712774 | etot = -8.37462303074924 +485000 ekin = 1.55677099189266 | erot = 2.62990187864781 | epot = -12.561295901425 | etot = -8.37462303088452 +486000 ekin = 1.54362230241397 | erot = 2.69196691951125 | epot = -12.6102122528186 | etot = -8.37462303089336 +487000 ekin = 1.52381043791577 | erot = 2.74866369544776 | epot = -12.647097164163 | etot = -8.37462303079951 +488000 ekin = 1.49822858843954 | erot = 2.80041322794242 | epot = -12.6732648470337 | etot = -8.37462303065175 +489000 ekin = 1.46832177710726 | erot = 2.84792010719231 | epot = -12.6908649148032 | etot = -8.37462303050367 +490000 ekin = 1.43580907600697 | erot = 2.89167668868307 | epot = -12.7021087950844 | etot = -8.37462303039437 +491000 ekin = 1.40244626498263 | erot = 2.93162068131092 | epot = -12.7086899766333 | etot = -8.37462303033977 +492000 ekin = 1.36987596423218 | erot = 2.9670311886878 | epot = -12.7115301832547 | etot = -8.3746230303347 +493000 ekin = 1.33956200675526 | erot = 2.99664446239428 | epot = -12.7108294995122 | etot = -8.37462303036264 +494000 ekin = 1.31276816320931 | erot = 3.01889804551771 | epot = -12.7062892391349 | etot = -8.37462303040788 +495000 ekin = 1.29052832589647 | erot = 3.03218505524657 | epot = -12.6973364116076 | etot = -8.3746230304646 +496000 ekin = 1.27356858864311 | erot = 3.035022985778 | epot = -12.683214604961 | etot = -8.37462303053987 +497000 ekin = 1.26217859738859 | erot = 3.02610963123424 | epot = -12.6629112592681 | etot = -8.37462303064528 +498000 ekin = 1.25609176092333 | erot = 3.00437387242381 | epot = -12.63508866407 | etot = -8.37462303072284 +499000 ekin = 1.25448433544043 | erot = 2.96925958209368 | epot = -12.5983669483981 | etot = -8.37462303086403 +500000 ekin = 1.25592311954888 | erot = 2.92052794168088 | epot = -12.5510740922046 | etot = -8.37462303097485 +501000 ekin = 1.25866262015662 | erot = 2.85877857413216 | epot = -12.4920642252914 | etot = -8.37462303100262 +502000 ekin = 1.26101030104231 | erot = 2.78589367847382 | epot = -12.4215270104231 | etot = -8.37462303090696 +503000 ekin = 1.2616822409827 | erot = 2.70525686265705 | epot = -12.341562134315 | etot = -8.37462303067522 +504000 ekin = 1.26006875273123 | erot = 2.62162663921815 | epot = -12.2563184222851 | etot = -8.37462303033575 +505000 ekin = 1.25635230634372 | erot = 2.54066101850671 | epot = -12.1716363547708 | etot = -8.37462302992033 +506000 ekin = 1.25147361583387 | erot = 2.46829686832008 | epot = -12.0943935136487 | etot = -8.37462302949473 +507000 ekin = 1.24695832252401 | erot = 2.40991559866008 | epot = -12.0314969503144 | etot = -8.37462302913032 +508000 ekin = 1.24460011261898 | erot = 2.36947588934082 | epot = -11.9886990309703 | etot = -8.37462302901048 +509000 ekin = 1.24584437165075 | erot = 2.34837731731078 | epot = -11.968844717957 | etot = -8.37462302899552 +510000 ekin = 1.25172041123594 | erot = 2.34550382347416 | epot = -11.9718472639378 | etot = -8.37462302922773 +511000 ekin = 1.26248317250925 | erot = 2.35680066397849 | epot = -11.9939068661987 | etot = -8.37462302971099 +512000 ekin = 1.27739486770368 | erot = 2.37529788848781 | epot = -12.0273157865876 | etot = -8.37462303039607 +513000 ekin = 1.29481021505143 | erot = 2.39185405428337 | epot = -12.0612873005117 | etot = -8.37462303117693 +514000 ekin = 1.31250889880556 | erot = 2.39651406027282 | epot = -12.0836459909757 | etot = -8.37462303189731 +515000 ekin = 1.32825052581694 | erot = 2.38037057725958 | epot = -12.0832441354529 | etot = -8.37462303237642 +516000 ekin = 1.34045831429098 | erot = 2.33760267994488 | epot = -12.052684026695 | etot = -8.37462303245917 +517000 ekin = 1.34883924084267 | erot = 2.26713155444339 | epot = -11.9905938273649 | etot = -8.37462303207887 +518000 ekin = 1.35468550683747 | erot = 2.17326127006768 | epot = -11.9025698082027 | etot = -8.37462303129753 +519000 ekin = 1.36067339624092 | erot = 2.06494828515387 | epot = -11.8002447116851 | etot = -8.37462303029029 +520000 ekin = 1.37018582822474 | erot = 1.95390329836409 | epot = -11.6987121558686 | etot = -8.37462302927973 +521000 ekin = 1.38639579380205 | erot = 1.85221057841339 | epot = -11.6132294006773 | etot = -8.37462302846182 +522000 ekin = 1.41141432490464 | erot = 1.7702244553378 | epot = -11.5562618082023 | etot = -8.37462302795986 +523000 ekin = 1.44572356453295 | erot = 1.71520045870637 | epot = -11.5355470510576 | etot = -8.37462302781823 +524000 ekin = 1.48798145409594 | erot = 1.69073008317732 | epot = -11.5533345652898 | etot = -8.37462302801658 +525000 ekin = 1.53517683781547 | erot = 1.69680296063593 | epot = -11.6066028269467 | etot = -8.37462302849528 +526000 ekin = 1.58304900119082 | erot = 1.73025509475382 | epot = -11.6879271251201 | etot = -8.3746230291755 +527000 ekin = 1.62665879649241 | erot = 1.78540941264132 | epot = -11.7866912391065 | etot = -8.37462302997276 +528000 ekin = 1.66100783108725 | erot = 1.85480654803477 | epot = -11.8904374099227 | etot = -8.37462303080072 +529000 ekin = 1.68163863412719 | erot = 1.93001159413455 | epot = -11.9862732598304 | etot = -8.37462303156867 +530000 ekin = 1.68518623027201 | erot = 2.0025246086571 | epot = -12.0623338711111 | etot = -8.37462303218195 +531000 ekin = 1.66986059685696 | erot = 2.06478669655979 | epot = -12.1092703259673 | etot = -8.3746230325506 +532000 ekin = 1.63581226896246 | erot = 2.11116679184571 | epot = -12.1216020934203 | etot = -8.3746230326121 +533000 ekin = 1.58529617177826 | erot = 2.13870511838797 | epot = -12.0986243225201 | etot = -8.37462303235382 +534000 ekin = 1.52254564095677 | erot = 2.14737698822869 | epot = -12.0445456610105 | etot = -8.37462303182508 +535000 ekin = 1.4533242057691 | erot = 2.13977370493919 | epot = -11.9677209418325 | etot = -8.37462303112417 +536000 ekin = 1.384216910118 | erot = 2.12031314070409 | epot = -11.8791530811922 | etot = -8.37462303037013 +537000 ekin = 1.3218034289985 | erot = 2.09425520394393 | epot = -11.7906816626138 | etot = -8.37462302967138 +538000 ekin = 1.27187743420501 | erot = 2.06681107588913 | epot = -11.7133115391998 | etot = -8.37462302910564 +539000 ekin = 1.23883846279463 | erot = 2.04251647933624 | epot = -11.6559779708478 | etot = -8.3746230287169 +540000 ekin = 1.22531302703342 | erot = 2.02488499742721 | epot = -11.6248210529829 | etot = -8.37462302852225 +541000 ekin = 1.2319988229111 | erot = 2.01625749304557 | epot = -11.6228793444799 | etot = -8.37462302852322 +542000 ekin = 1.25769219451141 | erot = 2.01774880495074 | epot = -11.650064028173 | etot = -8.37462302871088 +543000 ekin = 1.29945731407194 | erot = 2.02924170402309 | epot = -11.7033220471621 | etot = -8.37462302906708 +544000 ekin = 1.35291512122203 | erot = 2.04944893326965 | epot = -11.7769870840475 | etot = -8.37462302955587 +545000 ekin = 1.41265384122183 | erot = 2.07611668223443 | epot = -11.8633935535745 | etot = -8.37462303011828 +546000 ekin = 1.47277167575229 | erot = 2.1064421688077 | epot = -11.95383687523 | etot = -8.37462303067005 +547000 ekin = 1.52754093319581 | erot = 2.13770468829022 | epot = -12.039868652601 | etot = -8.37462303111499 +548000 ekin = 1.57213155238907 | erot = 2.16798237176413 | epot = -12.1147369555225 | etot = -8.37462303136926 +549000 ekin = 1.60327488859484 | erot = 2.1967176749588 | epot = -12.1746155949418 | etot = -8.37462303138818 +550000 ekin = 1.619724343768 | erot = 2.22489244333393 | epot = -12.2192398182844 | etot = -8.37462303118247 +551000 ekin = 1.62240013870625 | erot = 2.2547059313599 | epot = -12.2517291008804 | etot = -8.37462303081428 +552000 ekin = 1.61417495562549 | erot = 2.28884205646996 | epot = -12.2776400424756 | etot = -8.37462303038012 +553000 ekin = 1.59932782091974 | erot = 2.32954987377656 | epot = -12.3035007246854 | etot = -8.37462302998911 +554000 ekin = 1.58274599066962 | erot = 2.37778817613127 | epot = -12.3351571965425 | etot = -8.37462302974158 +555000 ekin = 1.56899856385299 | erot = 2.43263226771681 | epot = -12.3762538612802 | etot = -8.37462302971037 +556000 ekin = 1.56145041157876 | erot = 2.49106505511529 | epot = -12.4271384966192 | etot = -8.37462302992514 +557000 ekin = 1.56197837218949 | erot = 2.54829507223443 | epot = -12.4848964746477 | etot = -8.37462303022382 +558000 ekin = 1.57029216551998 | erot = 2.59810209182206 | epot = -12.5430172882108 | etot = -8.37462303086871 +559000 ekin = 1.58339818321042 | erot = 2.63367391511295 | epot = -12.5916951298608 | etot = -8.37462303153745 +560000 ekin = 1.59712770481254 | erot = 2.64904697988439 | epot = -12.6207977168094 | etot = -8.37462303211248 +561000 ekin = 1.60698123343217 | erot = 2.64009683894273 | epot = -12.6217011048644 | etot = -8.37462303248948 +562000 ekin = 1.60896027782279 | erot = 2.60532700120585 | epot = -12.5889103116224 | etot = -8.37462303259375 +563000 ekin = 1.60023696633189 | erot = 2.54649193869391 | epot = -12.5213519373455 | etot = -8.37462303231966 +564000 ekin = 1.57955774677316 | erot = 2.46891092806073 | epot = -12.4230917066634 | etot = -8.37462303182948 +565000 ekin = 1.54734561566726 | erot = 2.38031455631918 | epot = -12.3022832030954 | etot = -8.37462303110898 +566000 ekin = 1.50554468554416 | erot = 2.29049479450049 | epot = -12.1706625102928 | etot = -8.37462303024818 +567000 ekin = 1.45732250665155 | erot = 2.21025028826054 | epot = -12.0421958242621 | etot = -8.37462302935005 +568000 ekin = 1.40671207380805 | erot = 2.15003703752962 | epot = -11.9313721398968 | etot = -8.37462302855915 +569000 ekin = 1.35794157949082 | erot = 2.11775595086775 | epot = -11.8503205583477 | etot = -8.37462302798917 +570000 ekin = 1.31523212119238 | erot = 2.11799693943009 | epot = -11.8078520883698 | etot = -8.37462302774737 +571000 ekin = 1.28243871604816 | erot = 2.15081941192899 | epot = -11.8078811559402 | etot = -8.37462302796308 +572000 ekin = 1.26220633019077 | erot = 2.21027034249799 | epot = -11.8470997013797 | etot = -8.37462302869095 +573000 ekin = 1.25525341534941 | erot = 2.28456705415308 | epot = -11.9144434992934 | etot = -8.37462302979094 +574000 ekin = 1.26030251433791 | erot = 2.3581378703613 | epot = -11.9930634156822 | etot = -8.37462303098301 +575000 ekin = 1.27473215622843 | erot = 2.41511328226784 | epot = -12.0644684704327 | etot = -8.37462303193643 +576000 ekin = 1.29562562245648 | erot = 2.44294920216499 | epot = -12.113197857112 | etot = -8.37462303249048 +577000 ekin = 1.32065634431855 | erot = 2.43438586780086 | epot = -12.1296652446962 | etot = -8.37462303257683 +578000 ekin = 1.34847271375233 | erot = 2.38804498568671 | epot = -12.1111407317143 | etot = -8.37462303227523 +579000 ekin = 1.37859640731264 | erot = 2.30759327889212 | epot = -12.0608127179336 | etot = -8.37462303172887 +580000 ekin = 1.41115339286314 | erot = 2.20016188412019 | epot = -11.9859383079388 | etot = -8.37462303095542 +581000 ekin = 1.44674776515146 | erot = 2.07475133368212 | epot = -11.8961221291757 | etot = -8.37462303034217 +582000 ekin = 1.4851482181042 | erot = 1.94050793884997 | epot = -11.8002791867466 | etot = -8.37462302979241 +583000 ekin = 1.52576266955557 | erot = 1.80603709651217 | epot = -11.7064227954081 | etot = -8.37462302934032 +584000 ekin = 1.56772288057535 | erot = 1.67887072897699 | epot = -11.6212166385569 | etot = -8.37462302900456 +585000 ekin = 1.60990333958961 | erot = 1.56509115871755 | epot = -11.5496175271043 | etot = -8.37462302879714 +586000 ekin = 1.65096359831956 | erot = 1.46905708282237 | epot = -11.494643709869 | etot = -8.37462302872704 +587000 ekin = 1.689404116345 | erot = 1.39319741551208 | epot = -11.4572245606542 | etot = -8.37462302879712 +588000 ekin = 1.72364170525864 | erot = 1.3379013744288 | epot = -11.4361661086844 | etot = -8.37462302899699 +589000 ekin = 1.75212209151102 | erot = 1.30158756259537 | epot = -11.4283326833828 | etot = -8.37462302927642 +590000 ekin = 1.77348776905869 | erot = 1.281119877253 | epot = -11.4292306759283 | etot = -8.37462302961656 +591000 ekin = 1.78679652583132 | erot = 1.27228388602327 | epot = -11.433703441769 | etot = -8.37462302991442 +592000 ekin = 1.79174476961286 | erot = 1.27074179819946 | epot = -11.4371095979204 | etot = -8.37462303010812 +593000 ekin = 1.78882244318549 | erot = 1.27295060805964 | epot = -11.4363960813905 | etot = -8.37462303014537 +594000 ekin = 1.77931578999136 | erot = 1.27682752829949 | epot = -11.430766348318 | etot = -8.37462303002713 +595000 ekin = 1.76511936071191 | erot = 1.28196044220573 | epot = -11.4217028327169 | etot = -8.37462302979925 +596000 ekin = 1.74839643258959 | erot = 1.28931412525866 | epot = -11.4123335873807 | etot = -8.3746230295325 +597000 ekin = 1.73114837529023 | erot = 1.30076368908084 | epot = -11.4065350936672 | etot = -8.37462302929611 +598000 ekin = 1.71482586357189 | erot = 1.31808503745165 | epot = -11.4075339301729 | etot = -8.37462302914938 +599000 ekin = 1.70035612855402 | erot = 1.34256499056094 | epot = -11.4175441481827 | etot = -8.37462302906774 +600000 ekin = 1.68813838896079 | erot = 1.37518403996459 | epot = -11.4379454579713 | etot = -8.37462302904587 +601000 ekin = 1.6780215527155 | erot = 1.41656361608045 | epot = -11.4692081979194 | etot = -8.37462302912342 +602000 ekin = 1.66952241262375 | erot = 1.46664302734669 | epot = -11.5107884691339 | etot = -8.37462302916344 +603000 ekin = 1.66207455080121 | erot = 1.52486246590722 | epot = -11.5615600460007 | etot = -8.37462302929223 +604000 ekin = 1.65429274424499 | erot = 1.59090716726355 | epot = -11.6198229409005 | etot = -8.37462302939192 +605000 ekin = 1.64513458460608 | erot = 1.66451963176825 | epot = -11.6842772458433 | etot = -8.374623029469 +606000 ekin = 1.63397297141755 | erot = 1.74533329764574 | epot = -11.7539292986231 | etot = -8.37462302955985 +607000 ekin = 1.62046446185742 | erot = 1.8324685241921 | epot = -11.827556015813 | etot = -8.37462302976344 +608000 ekin = 1.60415138615037 | erot = 1.92384516554938 | epot = -11.9026195817859 | etot = -8.37462303008618 +609000 ekin = 1.58416607277154 | erot = 2.01562004721412 | epot = -11.9744091506956 | etot = -8.37462303070992 +610000 ekin = 1.55892234884521 | erot = 2.10126039812687 | epot = -12.0348057783755 | etot = -8.37462303140342 +611000 ekin = 1.52586403282322 | erot = 2.17351542350433 | epot = -12.0740024883762 | etot = -8.37462303204869 +612000 ekin = 1.48252796781519 | erot = 2.22604744671554 | epot = -12.0831984469311 | etot = -8.37462303240035 +613000 ekin = 1.42777710477985 | erot = 2.25549715886549 | epot = -12.0578972959117 | etot = -8.3746230322664 +614000 ekin = 1.36284302676279 | erot = 2.26309761368271 | epot = -12.0005636720648 | etot = -8.3746230316193 +615000 ekin = 1.29166682111691 | erot = 2.25472033316591 | epot = -11.9210101848976 | etot = -8.37462303061475 +616000 ekin = 1.22033159945878 | erot = 2.23929049960089 | epot = -11.8342451285654 | etot = -8.37462302950574 +617000 ekin = 1.15585313013086 | erot = 2.22643765863405 | epot = -11.7569138172924 | etot = -8.37462302852749 +618000 ekin = 1.10482633868692 | erot = 2.22445549379561 | epot = -11.7039048603103 | etot = -8.37462302782772 +619000 ekin = 1.07233800595847 | erot = 2.23915844396541 | epot = -11.6861194773934 | etot = -8.37462302746957 +620000 ekin = 1.06133969548792 | erot = 2.27356598266192 | epot = -11.7095287055648 | etot = -8.37462302741493 +621000 ekin = 1.07250328126192 | erot = 2.32827640438336 | epot = -11.7754027132589 | etot = -8.37462302761364 +622000 ekin = 1.10448299244682 | erot = 2.40202886261783 | epot = -11.8811348830572 | etot = -8.37462302799258 +623000 ekin = 1.15443583440521 | erot = 2.49214268564202 | epot = -12.0212015485468 | etot = -8.37462302849954 +624000 ekin = 1.21858504498163 | erot = 2.59479979276395 | epot = -12.1880078668497 | etot = -8.37462302910413 +625000 ekin = 1.29260009292916 | erot = 2.70513041487836 | epot = -12.3723535376516 | etot = -8.37462302984411 +626000 ekin = 1.37166908701228 | erot = 2.81669294847794 | epot = -12.5629850662659 | etot = -8.37462303077572 +627000 ekin = 1.45036408325867 | erot = 2.92095656625948 | epot = -12.7459436814223 | etot = -8.37462303190418 +628000 ekin = 1.52265779658061 | erot = 3.00738157699388 | epot = -12.9046624066681 | etot = -8.37462303309358 +629000 ekin = 1.58251554245149 | erot = 3.06484099788355 | epot = -13.0219795743843 | etot = -8.37462303404925 +630000 ekin = 1.6251441888068 | erot = 3.08443014421886 | epot = -13.0841973674678 | etot = -8.3746230344421 +631000 ekin = 1.64954255051881 | erot = 3.06336922299652 | epot = -13.0875348072779 | etot = -8.37462303376256 +632000 ekin = 1.65761419154568 | erot = 3.00573585957066 | epot = -13.0379730840985 | etot = -8.37462303298212 +633000 ekin = 1.65174795094007 | erot = 2.9196523277595 | epot = -12.9460233106114 | etot = -8.37462303191187 +634000 ekin = 1.63566753658032 | erot = 2.8160465674089 | epot = -12.8263371348712 | etot = -8.37462303088198 +635000 ekin = 1.61303222684112 | erot = 2.70552755469896 | epot = -12.6931828116467 | etot = -8.37462303010658 +636000 ekin = 1.5864696555612 | erot = 2.59633719497732 | epot = -12.5574298801738 | etot = -8.37462302963529 +637000 ekin = 1.55730595136552 | erot = 2.49385627804114 | epot = -12.4257852588055 | etot = -8.37462302939879 +638000 ekin = 1.52584911625276 | erot = 2.40123459740375 | epot = -12.3017067429401 | etot = -8.37462302928359 +639000 ekin = 1.4919249764131 | erot = 2.32043250457075 | epot = -12.1869805101708 | etot = -8.37462302918699 +640000 ekin = 1.45541378442456 | erot = 2.25314232064305 | epot = -12.0831791341102 | etot = -8.37462302904262 +641000 ekin = 1.41664919926993 | erot = 2.20135144253836 | epot = -11.9926236706323 | etot = -8.37462302882401 +642000 ekin = 1.37663135857242 | erot = 2.16751840710241 | epot = -11.9187727942139 | etot = -8.37462302853903 +643000 ekin = 1.33719601643076 | erot = 2.15436138730409 | epot = -11.8661804319158 | etot = -8.37462302818095 +644000 ekin = 1.3009546006674 | erot = 2.16433354913885 | epot = -11.8399111777162 | etot = -8.37462302790992 +645000 ekin = 1.2700904774084 | erot = 2.19964354153203 | epot = -11.8443570466485 | etot = -8.37462302770811 +646000 ekin = 1.24673444984148 | erot = 2.26154821905495 | epot = -11.8829056965386 | etot = -8.3746230276422 +647000 ekin = 1.23265873216168 | erot = 2.34972644270308 | epot = -11.9570082026438 | etot = -8.37462302777908 +648000 ekin = 1.22854704148088 | erot = 2.46146984669606 | epot = -12.064639916852 | etot = -8.37462302867502 +649000 ekin = 1.23123438276377 | erot = 2.58918284110391 | epot = -12.1950402535071 | etot = -8.37462302963938 +650000 ekin = 1.23733747326785 | erot = 2.72274115030322 | epot = -12.3347016542778 | etot = -8.37462303070677 +651000 ekin = 1.24289918510996 | erot = 2.85114575375504 | epot = -12.4686679705932 | etot = -8.37462303172824 +652000 ekin = 1.24424620799518 | erot = 2.96370857039037 | epot = -12.5825778108493 | etot = -8.37462303246373 +653000 ekin = 1.23918232849171 | erot = 3.05217314602706 | epot = -12.6659785072772 | etot = -8.37462303275843 +654000 ekin = 1.22772861476395 | erot = 3.11212236728239 | epot = -12.7144740146656 | etot = -8.37462303261922 +655000 ekin = 1.21201905899384 | erot = 3.14303840851493 | epot = -12.7296804997022 | etot = -8.37462303219339 +656000 ekin = 1.19543744328548 | erot = 3.1472043556439 | epot = -12.7172648305994 | etot = -8.37462303166998 +657000 ekin = 1.18149305106241 | erot = 3.12826014301058 | epot = -12.6843762252575 | etot = -8.37462303118449 +658000 ekin = 1.17296379520039 | erot = 3.09016086421994 | epot = -12.6377476902088 | etot = -8.37462303078844 +659000 ekin = 1.1715475805743 | erot = 3.03675236921006 | epot = -12.582922980259 | etot = -8.37462303047464 +660000 ekin = 1.17794903027373 | erot = 2.9717237974431 | epot = -12.5242958579367 | etot = -8.37462303021987 +661000 ekin = 1.19217998580356 | erot = 2.89858436847931 | epot = -12.4653873842995 | etot = -8.37462303001659 +662000 ekin = 1.21385724617893 | erot = 2.82043608357553 | epot = -12.4089163596414 | etot = -8.37462302988693 +663000 ekin = 1.24235148672361 | erot = 2.73948706946421 | epot = -12.3564615860687 | etot = -8.37462302988084 +664000 ekin = 1.27672733537722 | erot = 2.65640555000017 | epot = -12.3077559154332 | etot = -8.3746230300558 +665000 ekin = 1.31551337032972 | erot = 2.56977925409673 | epot = -12.2599156548621 | etot = -8.37462303043569 +666000 ekin = 1.3564470832523 | erot = 2.4761038242715 | epot = -12.2071739384876 | etot = -8.37462303096385 +667000 ekin = 1.39640549571929 | erot = 2.37072397309753 | epot = -12.1417525003011 | etot = -8.37462303148432 +668000 ekin = 1.43167926156681 | erot = 2.24978389246185 | epot = -12.0560861858176 | etot = -8.37462303178894 +669000 ekin = 1.45855421041053 | erot = 2.11253877406444 | epot = -11.9457160161991 | etot = -8.37462303172417 +670000 ekin = 1.47395086468889 | erot = 1.96284004635376 | epot = -11.8114139423238 | etot = -8.37462303128116 +671000 ekin = 1.47583917683429 | erot = 1.80887360748459 | epot = -11.659335814911 | etot = -8.37462303059216 +672000 ekin = 1.46334042173463 | erot = 1.66127989926156 | epot = -11.4992433508344 | etot = -8.37462302983822 +673000 ekin = 1.43665130212215 | erot = 1.5307421039891 | epot = -11.3420164352618 | etot = -8.37462302915052 +674000 ekin = 1.3969614764095 | erot = 1.42619748860185 | epot = -11.1977819935876 | etot = -8.37462302857624 +675000 ekin = 1.34640262234059 | erot = 1.35413730294513 | epot = -11.0751629533923 | etot = -8.3746230281066 +676000 ekin = 1.28794616800078 | erot = 1.31873912036178 | epot = -10.9813083160849 | etot = -8.37462302772231 +677000 ekin = 1.22516961115208 | erot = 1.32230065786356 | epot = -10.9220932964383 | etot = -8.37462302742264 +678000 ekin = 1.16189722957944 | erot = 1.36556643966804 | epot = -10.9020866964777 | etot = -8.3746230272302 +679000 ekin = 1.10179124612511 | erot = 1.44777635008945 | epot = -10.924190623401 | etot = -8.37462302718647 +680000 ekin = 1.04797419611956 | erot = 1.56642353037385 | epot = -10.9890207538395 | etot = -8.37462302734611 +681000 ekin = 1.00272279863915 | erot = 1.71676662170497 | epot = -11.0941124481149 | etot = -8.37462302777081 +682000 ekin = 0.967238825853956 | erot = 1.89118238727181 | epot = -11.2330442416428 | etot = -8.37462302851702 +683000 ekin = 0.941511133158685 | erot = 2.07856636781358 | epot = -11.3947005305716 | etot = -8.37462302959932 +684000 ekin = 0.924337639171898 | erot = 2.26421473260418 | epot = -11.5631754027131 | etot = -8.37462303093706 +685000 ekin = 0.913629093907857 | erot = 2.4308049018799 | epot = -11.7190570280991 | etot = -8.37462303231132 +686000 ekin = 0.907072709287811 | erot = 2.56090643971852 | epot = -11.8426021824031 | etot = -8.37462303339673 +687000 ekin = 0.903027971000835 | erot = 2.6406532391868 | epot = -11.9183042440807 | etot = -8.37462303389309 +688000 ekin = 0.90126599734657 | erot = 2.6631528356685 | epot = -11.9390418667022 | etot = -8.37462303368708 +689000 ekin = 0.903127291409964 | erot = 2.62989920641364 | epot = -11.9076495307356 | etot = -8.374623032912 +690000 ekin = 0.911003410961955 | erot = 2.54949432632515 | epot = -11.8351207691396 | etot = -8.37462303185251 +691000 ekin = 0.927482290198902 | erot = 2.43458909333302 | epot = -11.7366944143163 | etot = -8.3746230307844 +692000 ekin = 0.954629968085803 | erot = 2.29871133595714 | epot = -11.6279643338902 | etot = -8.37462302984724 +693000 ekin = 0.993689842548928 | erot = 2.15457291081592 | epot = -11.5228857825806 | etot = -8.37462302921573 +694000 ekin = 1.04477766676298 | erot = 2.01224824489283 | epot = -11.4316489404341 | etot = -8.37462302877829 +695000 ekin = 1.10717972560152 | erot = 1.87902519875999 | epot = -11.3608279528691 | etot = -8.37462302850759 +696000 ekin = 1.17962988094267 | erot = 1.76021636431907 | epot = -11.3144692736454 | etot = -8.37462302838365 +697000 ekin = 1.26034508066981 | erot = 1.65939331949942 | epot = -11.2943614285657 | etot = -8.3746230283965 +698000 ekin = 1.34700634148022 | erot = 1.57856058320643 | epot = -11.3001899532267 | etot = -8.37462302854003 +699000 ekin = 1.43673776972376 | erot = 1.5182938888681 | epot = -11.3296546873967 | etot = -8.37462302880481 +700000 ekin = 1.52614311404677 | erot = 1.47788597100086 | epot = -11.3786521142183 | etot = -8.37462302917067 +701000 ekin = 1.61113170993768 | erot = 1.45542937143776 | epot = -11.4411841111661 | etot = -8.37462302979068 +702000 ekin = 1.68654811959775 | erot = 1.44774835139905 | epot = -11.5089195013108 | etot = -8.37462303031401 +703000 ekin = 1.74804176728588 | erot = 1.45137774866611 | epot = -11.574042546703 | etot = -8.37462303075104 +704000 ekin = 1.79223863051445 | erot = 1.46326677106997 | epot = -11.6301284325956 | etot = -8.37462303101117 +705000 ekin = 1.81722742450332 | erot = 1.48152907261607 | epot = -11.6733795281554 | etot = -8.37462303103604 +706000 ekin = 1.82282717411182 | erot = 1.50598222608154 | epot = -11.703432431022 | etot = -8.3746230308286 +707000 ekin = 1.81047570465579 | erot = 1.53820736290559 | epot = -11.7233060980165 | etot = -8.37462303045516 +708000 ekin = 1.78276828495014 | erot = 1.58105495038929 | epot = -11.738446265359 | etot = -8.3746230300196 +709000 ekin = 1.74282721670583 | erot = 1.63779752304863 | epot = -11.7552477693728 | etot = -8.37462302961834 +710000 ekin = 1.69374790022126 | erot = 1.71129566720286 | epot = -11.7796665967301 | etot = -8.37462302930597 +711000 ekin = 1.6383019339965 | erot = 1.80347448195222 | epot = -11.8163994450386 | etot = -8.37462302908989 +712000 ekin = 1.57892460631464 | erot = 1.91516553832625 | epot = -11.8687131735937 | etot = -8.37462302895278 +713000 ekin = 1.51786752130083 | erot = 2.04613993382096 | epot = -11.9386304840051 | etot = -8.37462302888328 +714000 ekin = 1.45734042325253 | erot = 2.1950944154761 | epot = -12.0270578676235 | etot = -8.37462302889484 +715000 ekin = 1.39951776248721 | erot = 2.35946536295161 | epot = -12.1336061544601 | etot = -8.3746230290213 +716000 ekin = 1.34639246829342 | erot = 2.53511986598189 | epot = -12.2561353635766 | etot = -8.37462302930131 +717000 ekin = 1.29955432270216 | erot = 2.71613012099189 | epot = -12.3903074734231 | etot = -8.3746230297291 +718000 ekin = 1.25989829927652 | erot = 2.89465680806849 | epot = -12.5291781377287 | etot = -8.37462303038367 +719000 ekin = 1.22750607430026 | erot = 3.06092665842397 | epot = -12.6630557638747 | etot = -8.37462303115044 +720000 ekin = 1.20188187066614 | erot = 3.20425006665573 | epot = -12.7807549692619 | etot = -8.37462303194004 +721000 ekin = 1.18220717983373 | erot = 3.3141488243266 | epot = -12.8709790367784 | etot = -8.3746230326181 +722000 ekin = 1.16774608427136 | erot = 3.38185582435497 | epot = -12.9242249417156 | etot = -8.37462303308926 +723000 ekin = 1.15807318397659 | erot = 3.40183188750264 | epot = -12.9345281046214 | etot = -8.37462303314213 +724000 ekin = 1.15381445068157 | erot = 3.37321067522537 | epot = -12.901648158662 | etot = -8.3746230327551 +725000 ekin = 1.15678266077584 | erot = 3.30036671004652 | epot = -12.8317724028189 | etot = -8.37462303199649 +726000 ekin = 1.1696197829831 | erot = 3.19222682083512 | epot = -12.7364696348452 | etot = -8.37462303102701 +727000 ekin = 1.19513165181162 | erot = 3.06063268781758 | epot = -12.6303873696662 | etot = -8.37462303003699 +728000 ekin = 1.23552066624092 | erot = 2.91835949413033 | epot = -12.5285031895567 | etot = -8.37462302918541 +729000 ekin = 1.29175272908879 | erot = 2.77740116858521 | epot = -12.4437769262438 | etot = -8.37462302856975 +730000 ekin = 1.3631967532209 | erot = 2.6478473435432 | epot = -12.3856671249871 | etot = -8.37462302822298 +731000 ekin = 1.44757535461241 | erot = 2.53736869400872 | epot = -12.3595670767507 | etot = -8.37462302812953 +732000 ekin = 1.54119076309627 | erot = 2.4511484979359 | epot = -12.3669622892787 | etot = -8.37462302824654 +733000 ekin = 1.63933166939861 | erot = 2.39205275840952 | epot = -12.406007456334 | etot = -8.37462302852592 +734000 ekin = 1.73673684349519 | erot = 2.3608723595031 | epot = -12.4722322319241 | etot = -8.37462302892585 +735000 ekin = 1.82801503458218 | erot = 2.356559637263 | epot = -12.5591977012566 | etot = -8.37462302941146 +736000 ekin = 1.90799093495898 | erot = 2.37647912513455 | epot = -12.6590930900387 | etot = -8.37462302994521 +737000 ekin = 1.97201607373641 | erot = 2.41675065087087 | epot = -12.7633897550831 | etot = -8.37462303047585 +738000 ekin = 2.01630111185462 | erot = 2.47274745432439 | epot = -12.8636715971181 | etot = -8.37462303093912 +739000 ekin = 2.03827941486831 | erot = 2.53972508206532 | epot = -12.952627528204 | etot = -8.37462303127039 +740000 ekin = 2.03693425612647 | erot = 2.61344505993508 | epot = -13.0250023474894 | etot = -8.37462303142788 +741000 ekin = 2.01297029115182 | erot = 2.69059268985891 | epot = -13.0781860124231 | etot = -8.37462303141239 +742000 ekin = 1.96872639114995 | erot = 2.7688256630284 | epot = -13.1121750854499 | etot = -8.37462303127155 +743000 ekin = 1.90780895371371 | erot = 2.84642411506738 | epot = -13.1288560998655 | etot = -8.37462303108443 +744000 ekin = 1.83452633952077 | erot = 2.92167512844567 | epot = -13.1308244989022 | etot = -8.37462303093574 +745000 ekin = 1.75327142724935 | erot = 2.99223326161803 | epot = -13.1201277197547 | etot = -8.3746230308873 +746000 ekin = 1.66800377362325 | erot = 3.05470990305885 | epot = -13.0973367076415 | etot = -8.37462303095935 +747000 ekin = 1.58193446041842 | erot = 3.10466510764481 | epot = -13.061222599179 | etot = -8.37462303111576 +748000 ekin = 1.49744243756514 | erot = 3.13708170332859 | epot = -13.0091471722146 | etot = -8.37462303132086 +749000 ekin = 1.4161800860191 | erot = 3.14699639332258 | epot = -12.9377995108339 | etot = -8.37462303149226 +750000 ekin = 1.33927892445981 | erot = 3.1303195534607 | epot = -12.8442215094952 | etot = -8.37462303157471 +751000 ekin = 1.26755716712031 | erot = 3.08449081841388 | epot = -12.7266710170761 | etot = -8.37462303154187 +752000 ekin = 1.20166403421531 | erot = 3.00876367724594 | epot = -12.5850507428583 | etot = -8.37462303139709 +753000 ekin = 1.14214671459707 | erot = 2.90415589317233 | epot = -12.4209256389297 | etot = -8.37462303116025 +754000 ekin = 1.08946987137415 | erot = 2.77319742895129 | epot = -12.2372903311776 | etot = -8.37462303085218 +755000 ekin = 1.04403390693365 | erot = 2.61963797727954 | epot = -12.0382949146995 | etot = -8.37462303048628 +756000 ekin = 1.00622473318939 | erot = 2.44820898509878 | epot = -11.8290567483568 | etot = -8.37462303006868 +757000 ekin = 0.976498427349965 | erot = 2.26449263382439 | epot = -11.6156140907484 | etot = -8.37462302957404 +758000 ekin = 0.955485081991406 | erot = 2.07490082913166 | epot = -11.4050089401822 | etot = -8.37462302905912 +759000 ekin = 0.943970421440628 | erot = 1.88597944059249 | epot = -11.2045728906025 | etot = -8.37462302856939 +760000 ekin = 0.942943189126763 | erot = 1.70391676484818 | epot = -11.0214829820775 | etot = -8.3746230281026 +761000 ekin = 0.953636819964326 | erot = 1.53434362883594 | epot = -10.8626034764889 | etot = -8.37462302768861 +762000 ekin = 0.9774394637126 | erot = 1.3819779354708 | epot = -10.7340404265357 | etot = -8.37462302735234 +763000 ekin = 1.01575214957204 | erot = 1.25038414093908 | epot = -10.6407593176234 | etot = -8.37462302711231 +764000 ekin = 1.06980632715056 | erot = 1.14186552721051 | epot = -10.5862948813426 | etot = -8.37462302698152 +765000 ekin = 1.14045321590795 | erot = 1.05746802222152 | epot = -10.5725442650988 | etot = -8.37462302696934 +766000 ekin = 1.22794009365067 | erot = 0.997057737110214 | epot = -10.5996208578434 | etot = -8.37462302708247 +767000 ekin = 1.33169356854964 | erot = 0.959438204818728 | epot = -10.6657548006927 | etot = -8.37462302732435 +768000 ekin = 1.4501370758167 | erot = 0.942489485935825 | epot = -10.7672495894454 | etot = -8.37462302769287 +769000 ekin = 1.58057826605241 | erot = 0.943330765762085 | epot = -10.898532059991 | etot = -8.37462302817651 +770000 ekin = 1.71920830316327 | erot = 0.958522817509944 | epot = -11.052354149423 | etot = -8.37462302874977 +771000 ekin = 1.86125297319058 | erot = 0.984329269146892 | epot = -11.2202052717077 | etot = -8.37462302937024 +772000 ekin = 2.00111996073798 | erot = 1.01706547585179 | epot = -11.3928084666678 | etot = -8.37462303007807 +773000 ekin = 2.13179679392768 | erot = 1.05343215414926 | epot = -11.5598519787697 | etot = -8.3746230306928 +774000 ekin = 2.24724323873895 | erot = 1.09038833142141 | epot = -11.7122546013489 | etot = -8.37462303118857 +775000 ekin = 2.3426359374738 | erot = 1.12564496608179 | epot = -11.8429039350775 | etot = -8.37462303152187 +776000 ekin = 2.41469510966563 | erot = 1.15782091196134 | epot = -11.9471390533043 | etot = -8.37462303167731 +777000 ekin = 2.46195564508681 | erot = 1.1863859033051 | epot = -12.022964580064 | etot = -8.37462303167205 +778000 ekin = 2.48471522536309 | erot = 1.21145891744878 | epot = -12.0707971743639 | etot = -8.37462303155203 +779000 ekin = 2.48466047806976 | erot = 1.23352809684396 | epot = -12.092811606291 | etot = -8.37462303137732 +780000 ekin = 2.46428568677078 | erot = 1.25319615838965 | epot = -12.0921048763578 | etot = -8.37462303119734 +781000 ekin = 2.42632307022413 | erot = 1.27107093313049 | epot = -12.0720170343822 | etot = -8.37462303102754 +782000 ekin = 2.37341747179021 | erot = 1.28787882377792 | epot = -12.0359193264101 | etot = -8.37462303084194 +783000 ekin = 2.30815170371668 | erot = 1.30476531775826 | epot = -11.9875400520692 | etot = -8.37462303059425 +784000 ekin = 2.23331824904064 | erot = 1.32360971124727 | epot = -11.9315509905407 | etot = -8.37462303025285 +785000 ekin = 2.15217666716612 | erot = 1.34711489735354 | epot = -11.8739145943546 | etot = -8.37462302983493 +786000 ekin = 2.06843940785569 | erot = 1.37850506799254 | epot = -11.8215675052575 | etot = -8.37462302940932 +787000 ekin = 1.9858834200417 | erot = 1.42085370631113 | epot = -11.7813601554289 | etot = -8.37462302907609 +788000 ekin = 1.90769396723605 | erot = 1.47626814207218 | epot = -11.7585851382313 | etot = -8.37462302892309 +789000 ekin = 1.83580155857396 | erot = 1.54525606071467 | epot = -11.7556806482778 | etot = -8.3746230289892 +790000 ekin = 1.77050160314611 | erot = 1.62653131912008 | epot = -11.7716559515141 | etot = -8.37462302924791 +791000 ekin = 1.71053482189894 | erot = 1.717315369065 | epot = -11.8024732205846 | etot = -8.37462302962068 +792000 ekin = 1.65360852454738 | erot = 1.81397519201809 | epot = -11.8422067465761 | etot = -8.37462303001059 +793000 ekin = 1.59715988493495 | erot = 1.91273671404254 | epot = -11.8845196293118 | etot = -8.37462303033427 +794000 ekin = 1.53909469766365 | erot = 2.01023412206039 | epot = -11.9239518502785 | etot = -8.37462303055444 +795000 ekin = 1.47829524949757 | erot = 2.103829410215 | epot = -11.9567476903381 | etot = -8.37462303062554 +796000 ekin = 1.41481662089641 | erot = 2.19194291994355 | epot = -11.9813825714076 | etot = -8.37462303056767 +797000 ekin = 1.3498130824975 | erot = 2.27401207106169 | epot = -11.9984481839612 | etot = -8.37462303040201 +798000 ekin = 1.28529636430788 | erot = 2.35042093010669 | epot = -12.010340324573 | etot = -8.37462303015844 +799000 ekin = 1.22381948474078 | erot = 2.42233570221871 | epot = -12.0207782168134 | etot = -8.37462302985392 +800000 ekin = 1.16822785386461 | erot = 2.4914343853454 | epot = -12.0342852688245 | etot = -8.37462302961449 +801000 ekin = 1.12099278642821 | erot = 2.55928816630625 | epot = -12.0549039821744 | etot = -8.37462302943995 +802000 ekin = 1.08396505814352 | erot = 2.62689447863089 | epot = -12.0854825661053 | etot = -8.37462302933093 +803000 ekin = 1.0584163696009 | erot = 2.69442631110622 | epot = -12.1274657101663 | etot = -8.37462302945918 +804000 ekin = 1.04426779801393 | erot = 2.76024770981027 | epot = -12.1791385376415 | etot = -8.37462302981732 +805000 ekin = 1.03995925233861 | erot = 2.820462542343 | epot = -12.2350448251542 | etot = -8.3746230304726 +806000 ekin = 1.04249639914768 | erot = 2.86897163061644 | epot = -12.286091060981 | etot = -8.37462303121685 +807000 ekin = 1.04816653315824 | erot = 2.8985035139628 | epot = -12.3212930790687 | etot = -8.37462303194768 +808000 ekin = 1.05329972431633 | erot = 2.90189493045883 | epot = -12.3298176872637 | etot = -8.37462303248858 +809000 ekin = 1.0551100311715 | erot = 2.87378175152242 | epot = -12.3035148153869 | etot = -8.37462303269303 +810000 ekin = 1.05231348649716 | erot = 2.81208782293683 | epot = -12.2390243420022 | etot = -8.37462303256824 +811000 ekin = 1.04519713626945 | erot = 2.7185412275192 | epot = -12.1383613957983 | etot = -8.37462303200969 +812000 ekin = 1.03556509620936 | erot = 2.59875418167731 | epot = -12.0089423091028 | etot = -8.37462303121614 +813000 ekin = 1.0261737080691 | erot = 2.46123250524489 | epot = -11.8620292436587 | etot = -8.37462303034468 +814000 ekin = 1.0199349938987 | erot = 2.31562695725955 | epot = -11.7101849806875 | etot = -8.37462302952927 +815000 ekin = 1.01938989930425 | erot = 2.17131439138523 | epot = -11.565327319542 | etot = -8.37462302885251 +816000 ekin = 1.02641070194428 | erot = 2.0364324772937 | epot = -11.437466207585 | etot = -8.37462302834705 +817000 ekin = 1.04210163741074 | erot = 1.91741411147782 | epot = -11.3341387769021 | etot = -8.37462302801356 +818000 ekin = 1.06685452879948 | erot = 1.81892194068062 | epot = -11.2603994972665 | etot = -8.37462302778642 +819000 ekin = 1.10044073145771 | erot = 1.74396570048653 | epot = -11.2190294597264 | etot = -8.37462302778212 +820000 ekin = 1.14169134058308 | erot = 1.69367065616412 | epot = -11.2099850246654 | etot = -8.37462302791824 +821000 ekin = 1.18877552115635 | erot = 1.66758281677157 | epot = -11.2309813661153 | etot = -8.3746230281874 +822000 ekin = 1.23927394202738 | erot = 1.66378494635111 | epot = -11.2776819169556 | etot = -8.37462302857712 +823000 ekin = 1.29027861043491 | erot = 1.67905219550407 | epot = -11.3439538348882 | etot = -8.37462302894924 +824000 ekin = 1.33894050069103 | erot = 1.70948347746263 | epot = -11.4230470076179 | etot = -8.37462302946421 +825000 ekin = 1.38220508272949 | erot = 1.7504425333049 | epot = -11.5072706460105 | etot = -8.37462302997613 +826000 ekin = 1.41710294910005 | erot = 1.79708475166576 | epot = -11.588810731177 | etot = -8.37462303041121 +827000 ekin = 1.44127249564728 | erot = 1.84518129446393 | epot = -11.66107682081 | etot = -8.37462303069882 +828000 ekin = 1.45335409116131 | erot = 1.89178230950048 | epot = -11.7197594314505 | etot = -8.37462303078868 +829000 ekin = 1.45330184509051 | erot = 1.93565038630986 | epot = -11.7635752620665 | etot = -8.37462303066615 +830000 ekin = 1.4425358875311 | erot = 1.9773267325415 | epot = -11.7944856504307 | etot = -8.3746230303581 +831000 ekin = 1.42321719807346 | erot = 2.01836652049591 | epot = -11.8162067486375 | etot = -8.37462303006811 +832000 ekin = 1.39798324786963 | erot = 2.06093497421873 | epot = -11.8335412516727 | etot = -8.37462302958432 +833000 ekin = 1.37122558103505 | erot = 2.10801499212763 | epot = -11.8538636023288 | etot = -8.37462302916612 +834000 ekin = 1.34739157346096 | erot = 2.16168408583467 | epot = -11.8836986881931 | etot = -8.37462302889746 +835000 ekin = 1.33033159138483 | erot = 2.22243990039529 | epot = -11.9273945206114 | etot = -8.37462302883124 +836000 ekin = 1.32279692350228 | erot = 2.28888168436561 | epot = -11.9863016368487 | etot = -8.37462302898085 +837000 ekin = 1.32614569946022 | erot = 2.35776552714737 | epot = -12.0585342559267 | etot = -8.37462302931913 +838000 ekin = 1.3403008431359 | erot = 2.42442328377117 | epot = -12.1393471566882 | etot = -8.37462302978115 +839000 ekin = 1.3639577057291 | erot = 2.48350186340837 | epot = -12.2220825994109 | etot = -8.37462303027338 +840000 ekin = 1.39499323416822 | erot = 2.52993036126689 | epot = -12.2995466261263 | etot = -8.37462303069118 +841000 ekin = 1.43098519524823 | erot = 2.55993796917592 | epot = -12.3655461953706 | etot = -8.37462303094641 +842000 ekin = 1.4697160397417 | erot = 2.57185321601787 | epot = -12.416192286756 | etot = -8.37462303099641 +843000 ekin = 1.50953312203678 | erot = 2.56639824287505 | epot = -12.4505543957724 | etot = -8.37462303086053 +844000 ekin = 1.5494822275751 | erot = 2.54631968024221 | epot = -12.4704249384311 | etot = -8.3746230306138 +845000 ekin = 1.58921446589507 | erot = 2.51544731878856 | epot = -12.4792848150415 | etot = -8.3746230303579 +846000 ekin = 1.62874660073367 | erot = 2.47751369443054 | epot = -12.4808833253451 | etot = -8.37462303018089 +847000 ekin = 1.66818957254906 | erot = 2.43516936578216 | epot = -12.4779819684582 | etot = -8.37462303012693 +848000 ekin = 1.70754173431461 | erot = 2.38953851004836 | epot = -12.4717032745481 | etot = -8.37462303018513 +849000 ekin = 1.74659403306467 | erot = 2.34043091651226 | epot = -12.4616479798778 | etot = -8.37462303030089 +850000 ekin = 1.78494345866239 | erot = 2.28706007037795 | epot = -12.4466265594442 | etot = -8.37462303040389 +851000 ekin = 1.82207688727501 | erot = 2.22891420063281 | epot = -12.425614118349 | etot = -8.37462303044114 +852000 ekin = 1.85747606626799 | erot = 2.16637383866296 | epot = -12.398472935331 | etot = -8.37462303040009 +853000 ekin = 1.89070501215685 | erot = 2.10080168938735 | epot = -12.366129731854 | etot = -8.37462303030978 +854000 ekin = 1.9214659857968 | erot = 2.03409194238599 | epot = -12.330180958406 | etot = -8.37462303022316 +855000 ekin = 1.94963553788746 | erot = 1.96792069995055 | epot = -12.2921792680263 | etot = -8.37462303018833 +856000 ekin = 1.97530408452615 | erot = 1.90306034569468 | epot = -12.2529874604462 | etot = -8.37462303022541 +857000 ekin = 1.99898235174409 | erot = 1.83954776716887 | epot = -12.2131531489759 | etot = -8.3746230300629 +858000 ekin = 2.021489668939 | erot = 1.77712472342471 | epot = -12.1732374225848 | etot = -8.37462303022108 +859000 ekin = 2.04332984814827 | erot = 1.71372610059514 | epot = -12.1316789790801 | etot = -8.37462303033664 +860000 ekin = 2.06530510863647 | erot = 1.64761266617994 | epot = -12.0875408051668 | etot = -8.37462303035041 +861000 ekin = 2.08844047523226 | erot = 1.57839130430651 | epot = -12.0414548097765 | etot = -8.37462303023775 +862000 ekin = 2.11372996877535 | erot = 1.50759861505441 | epot = -11.995951613855 | etot = -8.37462303002523 +863000 ekin = 2.14175193680092 | erot = 1.43866072802287 | epot = -11.9550356946146 | etot = -8.37462302979079 +864000 ekin = 2.17225364144349 | erot = 1.37614575517537 | epot = -11.9230224262557 | etot = -8.37462302963687 +865000 ekin = 2.20389689305164 | erot = 1.32450432847655 | epot = -11.9030242511673 | etot = -8.37462302963908 +866000 ekin = 2.23438769161315 | erot = 1.28681328070723 | epot = -11.8958240017944 | etot = -8.37462302947399 +867000 ekin = 2.26151301831573 | erot = 1.26501341500445 | epot = -11.9011494630794 | etot = -8.37462302975918 +868000 ekin = 2.28295312633917 | erot = 1.2587638567001 | epot = -11.9163400130163 | etot = -8.37462302997703 +869000 ekin = 2.2971313908785 | erot = 1.26636363803473 | epot = -11.9381180589604 | etot = -8.37462303004718 +870000 ekin = 2.30388454565948 | erot = 1.28638972777041 | epot = -11.9648973034185 | etot = -8.37462302998857 +871000 ekin = 2.30409365411964 | erot = 1.31787621263464 | epot = -11.9965928971127 | etot = -8.37462303035837 +872000 ekin = 2.29712455306151 | erot = 1.35930276714402 | epot = -12.0310503505619 | etot = -8.37462303035639 +873000 ekin = 2.2827453931599 | erot = 1.40846954678789 | epot = -12.065837970059 | etot = -8.37462303011121 +874000 ekin = 2.26320703627333 | erot = 1.46277950106371 | epot = -12.1006095675609 | etot = -8.3746230302239 +875000 ekin = 2.2400163472838 | erot = 1.51889022328766 | epot = -12.1335296008637 | etot = -8.37462303029222 +876000 ekin = 2.21430830466978 | erot = 1.57348199615719 | epot = -12.1624133311073 | etot = -8.37462303028036 +877000 ekin = 2.18777848573709 | erot = 1.62389020161555 | epot = -12.1862917175042 | etot = -8.3746230301516 +878000 ekin = 2.16252897547841 | erot = 1.66838793091172 | epot = -12.2055399364486 | etot = -8.37462303005844 +879000 ekin = 2.14044753721882 | erot = 1.70571411560968 | epot = -12.2207846828247 | etot = -8.37462302999622 +880000 ekin = 2.12277471002682 | erot = 1.73469967122049 | epot = -12.2320974112761 | etot = -8.37462303002882 +881000 ekin = 2.10977467359972 | erot = 1.75399371449064 | epot = -12.2383914182785 | etot = -8.37462303018811 +882000 ekin = 2.10050164322213 | erot = 1.7618701927401 | epot = -12.2369948664112 | etot = -8.37462303044894 +883000 ekin = 2.0929086771248 | erot = 1.75649694685427 | epot = -12.2240286546981 | etot = -8.37462303071903 +884000 ekin = 2.0843370364501 | erot = 1.7367150045659 | epot = -12.1956750719275 | etot = -8.37462303091147 +885000 ekin = 2.0720290157253 | erot = 1.70282592067542 | epot = -12.1494779673605 | etot = -8.37462303095973 +886000 ekin = 2.05378411491253 | erot = 1.65660476471949 | epot = -12.085011910269 | etot = -8.374623030637 +887000 ekin = 2.02874297420615 | erot = 1.60297409541309 | epot = -12.0063400996919 | etot = -8.37462303007265 +888000 ekin = 1.99720256582679 | erot = 1.54912086824386 | epot = -11.9209464635316 | etot = -8.3746230294609 +889000 ekin = 1.95913963735338 | erot = 1.50198702368973 | epot = -11.8357496899689 | etot = -8.37462302892583 +890000 ekin = 1.91617614841582 | erot = 1.46746689325636 | epot = -11.75826607021 | etot = -8.37462302853783 +891000 ekin = 1.87023137415679 | erot = 1.44931992810141 | epot = -11.694174330585 | etot = -8.37462302832684 +892000 ekin = 1.82316218734301 | erot = 1.44889048228522 | epot = -11.6466756979017 | etot = -8.37462302827347 +893000 ekin = 1.77672781685204 | erot = 1.46538080245969 | epot = -11.6167316476425 | etot = -8.3746230283308 +894000 ekin = 1.73267401007656 | erot = 1.49642015526123 | epot = -11.603717193777 | etot = -8.37462302843919 +895000 ekin = 1.69287615444159 | erot = 1.53876375542575 | epot = -11.6062629384076 | etot = -8.37462302854029 +896000 ekin = 1.6594652881061 | erot = 1.58897281258496 | epot = -11.6230611292876 | etot = -8.37462302859657 +897000 ekin = 1.63484229162877 | erot = 1.64389812681594 | epot = -11.6533634470428 | etot = -8.37462302859813 +898000 ekin = 1.62150447331787 | erot = 1.70104293751506 | epot = -11.6971704394058 | etot = -8.37462302857288 +899000 ekin = 1.62168394146005 | erot = 1.75850368945989 | epot = -11.754810659492 | etot = -8.37462302857205 +900000 ekin = 1.63689346404005 | erot = 1.81470313447866 | epot = -11.8262196271634 | etot = -8.37462302864474 +901000 ekin = 1.66753387742474 | erot = 1.86808611524118 | epot = -11.9102430214842 | etot = -8.37462302881828 +902000 ekin = 1.71269692237879 | erot = 1.91693084841925 | epot = -12.0042507998865 | etot = -8.37462302908844 +903000 ekin = 1.77021838508038 | erot = 1.95934050990336 | epot = -12.1041819244126 | etot = -8.37462302942886 +904000 ekin = 1.83694819296334 | erot = 1.99341312084054 | epot = -12.2049843435877 | etot = -8.37462302978381 +905000 ekin = 1.90914641653746 | erot = 2.0175452764756 | epot = -12.301314723126 | etot = -8.37462303011296 +906000 ekin = 1.98289589688105 | erot = 2.03065122058404 | epot = -12.3881701478506 | etot = -8.37462303038552 +907000 ekin = 2.05443877923752 | erot = 2.03228127523247 | epot = -12.4613430850605 | etot = -8.37462303059052 +908000 ekin = 2.12038320005706 | erot = 2.02259637574775 | epot = -12.5176026065384 | etot = -8.37462303073356 +909000 ekin = 2.17777472065196 | erot = 2.00223868776754 | epot = -12.5546364392486 | etot = -8.37462303082908 +910000 ekin = 2.22407231387502 | erot = 1.97218459089689 | epot = -12.5708799356595 | etot = -8.37462303088757 +911000 ekin = 2.2570988123033 | erot = 1.93367043925279 | epot = -12.565392282463 | etot = -8.37462303090695 +912000 ekin = 2.27504055965447 | erot = 1.88824345124255 | epot = -12.5379070417669 | etot = -8.37462303086985 +913000 ekin = 2.27654326616373 | erot = 1.83792322947823 | epot = -12.4890895263923 | etot = -8.37462303075033 +914000 ekin = 2.26395838706936 | erot = 1.78540897804491 | epot = -12.4239903947897 | etot = -8.37462302967546 +915000 ekin = 2.24045468911864 | erot = 1.7337281006883 | epot = -12.3488058193252 | etot = -8.37462302951822 +916000 ekin = 2.20520370201831 | erot = 1.68615105197114 | epot = -12.2659777833028 | etot = -8.37462302931332 +917000 ekin = 2.15800582905993 | erot = 1.64606783756472 | epot = -12.1786966957294 | etot = -8.37462302910471 +918000 ekin = 2.09921834411119 | erot = 1.61647797760392 | epot = -12.0903193506463 | etot = -8.37462302893123 +919000 ekin = 2.02966476142347 | erot = 1.59954949780366 | epot = -12.0038372880325 | etot = -8.37462302880535 +920000 ekin = 1.95065755949099 | erot = 1.59642144855954 | epot = -11.9217020368486 | etot = -8.37462302879802 +921000 ekin = 1.86366200650715 | erot = 1.6075086608029 | epot = -11.8457936959431 | etot = -8.37462302863303 +922000 ekin = 1.77152243885063 | erot = 1.63263587421854 | epot = -11.7787813414971 | etot = -8.37462302842796 +923000 ekin = 1.67869484032847 | erot = 1.67111175334959 | epot = -11.7244296218669 | etot = -8.3746230281888 +924000 ekin = 1.59024537021156 | erot = 1.72202288865011 | epot = -11.6868912868262 | etot = -8.37462302796453 +925000 ekin = 1.5112393703698 | erot = 1.78411652411382 | epot = -11.6699789223096 | etot = -8.37462302782603 +926000 ekin = 1.44599317764753 | erot = 1.85554834407746 | epot = -11.6761645495494 | etot = -8.37462302782441 +927000 ekin = 1.39752558601309 | erot = 1.93370661236091 | epot = -11.705855226336 | etot = -8.37462302796202 +928000 ekin = 1.36763823809792 | erot = 2.01538770681432 | epot = -11.7576489728028 | etot = -8.37462302789054 +929000 ekin = 1.36100399984171 | erot = 2.09737818238835 | epot = -11.8330052106967 | etot = -8.3746230284666 +930000 ekin = 1.35523134970901 | erot = 2.17722433884352 | epot = -11.9070787109409 | etot = -8.37462302238835 +931000 ekin = 1.39431469298964 | erot = 2.2543562043887 | epot = -12.0232939189524 | etot = -8.37462302157402 +932000 ekin = 1.49280866704539 | erot = 2.31847930194453 | epot = -12.1859109889642 | etot = -8.37462301997426 +933000 ekin = 1.58533340946056 | erot = 2.36490000058681 | epot = -12.3248564302729 | etot = -8.37462302022553 +934000 ekin = 1.68690712098002 | erot = 2.39298221169384 | epot = -12.4545123553122 | etot = -8.37462302263839 +935000 ekin = 1.78473836462927 | erot = 2.39676204061381 | epot = -12.5561234284514 | etot = -8.37462302320833 +936000 ekin = 1.86987725385837 | erot = 2.3725869373384 | epot = -12.6170872147064 | etot = -8.37462302350959 +937000 ekin = 1.93720452637544 | erot = 2.32043568374953 | epot = -12.6322632336339 | etot = -8.37462302350895 +938000 ekin = 1.9838520890903 | erot = 2.24266190734083 | epot = -12.6011370196561 | etot = -8.37462302322501 +939000 ekin = 2.00910923705166 | erot = 2.14379034932815 | epot = -12.5275226091129 | etot = -8.37462302273308 +940000 ekin = 2.01395507289469 | erot = 2.02993348653905 | epot = -12.4185115815289 | etot = -8.37462302209514 +941000 ekin = 2.00103743451551 | erot = 1.90808629517564 | epot = -12.2837467510699 | etot = -8.37462302137876 +942000 ekin = 1.97419824310303 | erot = 1.78546116622366 | epot = -12.1342824299697 | etot = -8.37462302064297 +943000 ekin = 1.93808318009234 | erot = 1.66892069893568 | epot = -11.9816268989622 | etot = -8.37462301993414 +944000 ekin = 1.8977766335859 | erot = 1.5645619851526 | epot = -11.8369616380283 | etot = -8.37462301928981 +945000 ekin = 1.85843605736167 | erot = 1.47742214177585 | epot = -11.7104812178821 | etot = -8.37462301874459 +946000 ekin = 1.82491092897238 | erot = 1.4112458813213 | epot = -11.6107798286296 | etot = -8.37462301833593 +947000 ekin = 1.80134221884099 | erot = 1.36826076777436 | epot = -11.5442260047188 | etot = -8.3746230181035 +948000 ekin = 1.79076227754137 | erot = 1.34894522657638 | epot = -11.5143305222011 | etot = -8.37462301808336 +949000 ekin = 1.79475359820903 | erot = 1.35184135985263 | epot = -11.5212179763541 | etot = -8.3746230182924 +950000 ekin = 1.81326202049733 | erot = 1.37352812801424 | epot = -11.5614131672234 | etot = -8.37462301871185 +951000 ekin = 1.8446612222921 | erot = 1.40888082073615 | epot = -11.6281650623084 | etot = -8.37462301928016 +952000 ekin = 1.88610598518233 | erot = 1.4516699630596 | epot = -11.7123989681437 | etot = -8.37462301990175 +953000 ekin = 1.93415626208905 | erot = 1.49545802208077 | epot = -11.8042373044988 | etot = -8.37462302032895 +954000 ekin = 1.98570845875077 | erot = 1.53486140750072 | epot = -11.8951928870223 | etot = -8.37462302077084 +955000 ekin = 2.03763688300367 | erot = 1.56575119866826 | epot = -11.9780111026998 | etot = -8.37462302102783 +956000 ekin = 2.08752516850609 | erot = 1.58576425991822 | epot = -12.0479124495199 | etot = -8.37462302109557 +957000 ekin = 2.13388693710885 | erot = 1.59443657078623 | epot = -12.1029465289009 | etot = -8.37462302100585 +958000 ekin = 2.17603134876192 | erot = 1.59291217741034 | epot = -12.1435665469851 | etot = -8.37462302081279 +959000 ekin = 2.21381255039506 | erot = 1.58343493106153 | epot = -12.1718705020323 | etot = -8.3746230205757 +960000 ekin = 2.24735101958149 | erot = 1.56876603526881 | epot = -12.1907400751984 | etot = -8.37462302034813 +961000 ekin = 2.27678636585367 | erot = 1.55164507323174 | epot = -12.2030544592552 | etot = -8.37462302016982 +962000 ekin = 2.30208813280194 | erot = 1.53436606871416 | epot = -12.2110772215839 | etot = -8.37462302006782 +963000 ekin = 2.32292955590359 | erot = 1.51849868398086 | epot = -12.2160512599392 | etot = -8.37462302005478 +964000 ekin = 2.33862421267619 | erot = 1.5047615187632 | epot = -12.2180087515685 | etot = -8.37462302012906 +965000 ekin = 2.34813222213658 | erot = 1.49304783092089 | epot = -12.2158030733316 | etot = -8.37462302027411 +966000 ekin = 2.35015122853745 | erot = 1.48260237418168 | epot = -12.2073766231763 | etot = -8.37462302045712 +967000 ekin = 2.34330726066801 | erot = 1.47233774696489 | epot = -12.1902680282645 | etot = -8.37462302063163 +968000 ekin = 2.32644504716153 | erot = 1.46125212630528 | epot = -12.1623201942108 | etot = -8.37462302074401 +969000 ekin = 2.29898771920432 | erot = 1.44887277461825 | epot = -12.1224835145672 | etot = -8.37462302074465 +970000 ekin = 2.26130276214926 | erot = 1.43562016619226 | epot = -12.0715459489416 | etot = -8.37462302060004 +971000 ekin = 2.21499063336789 | erot = 1.42298879008693 | epot = -12.0126024437583 | etot = -8.37462302030352 +972000 ekin = 2.16303757452058 | erot = 1.41348472406632 | epot = -11.951145318372 | etot = -8.37462301978514 +973000 ekin = 2.10950969273521 | erot = 1.41039391551463 | epot = -11.8945266278588 | etot = -8.37462301960897 +974000 ekin = 2.05703199419465 | erot = 1.41732503873172 | epot = -11.8489800520854 | etot = -8.37462301915903 +975000 ekin = 2.01010390574292 | erot = 1.43732066922268 | epot = -11.8220475937212 | etot = -8.37462301875562 +976000 ekin = 1.97340114976778 | erot = 1.47261385396339 | epot = -11.8206380222098 | etot = -8.37462301847868 +977000 ekin = 1.95082006443637 | erot = 1.52416835984564 | epot = -11.8496114426837 | etot = -8.37462301840164 +978000 ekin = 1.9447283226985 | erot = 1.5913101945952 | epot = -11.9106615358701 | etot = -8.3746230185764 +979000 ekin = 1.95538713570238 | erot = 1.67153495870807 | epot = -12.0015451134282 | etot = -8.37462301901775 +980000 ekin = 1.9806772386414 | erot = 1.76051368575892 | epot = -12.115813944186 | etot = -8.37462301978569 +981000 ekin = 2.01579571923818 | erot = 1.852073195397 | epot = -12.242491935286 | etot = -8.3746230206508 +982000 ekin = 2.05441082038431 | erot = 1.93952253756493 | epot = -12.3685563794515 | etot = -8.37462302150224 +983000 ekin = 2.08992138437299 | erot = 2.01671280308907 | epot = -12.4812572096455 | etot = -8.37462302218342 +984000 ekin = 2.11656909820189 | erot = 2.07910696967932 | epot = -12.5702990904574 | etot = -8.37462302257622 +985000 ekin = 2.13033501101521 | erot = 2.12464764347404 | epot = -12.6296056771257 | etot = -8.37462302263646 +986000 ekin = 2.12935596247826 | erot = 2.15403431725829 | epot = -12.6580133021397 | etot = -8.37462302240314 +987000 ekin = 2.11471923987147 | erot = 2.17104098415582 | epot = -12.6603832459134 | etot = -8.37462302188615 +988000 ekin = 2.09119735100847 | erot = 2.18228698931407 | epot = -12.6481073619509 | etot = -8.37462302162839 +989000 ekin = 2.06027968800836 | erot = 2.19075462083354 | epot = -12.6256573302404 | etot = -8.37462302139855 +990000 ekin = 2.02336255788427 | erot = 2.19843813688459 | epot = -12.5964237160094 | etot = -8.37462302124054 +991000 ekin = 1.98188077466453 | erot = 2.2063805572012 | epot = -12.562884353023 | etot = -8.37462302115728 +992000 ekin = 1.93715749695718 | erot = 2.21473069767444 | epot = -12.5265112157552 | etot = -8.3746230211236 +993000 ekin = 1.89038311211529 | erot = 2.2230775987835 | epot = -12.4880837320058 | etot = -8.37462302110698 +994000 ekin = 1.84266575141443 | erot = 2.23084817708077 | epot = -12.4481369495769 | etot = -8.37462302108169 +995000 ekin = 1.79502825849762 | erot = 2.23761065997439 | epot = -12.4072619394952 | etot = -8.37462302102315 +996000 ekin = 1.74865820356561 | erot = 2.24323231086636 | epot = -12.3665135353738 | etot = -8.37462302094188 +997000 ekin = 1.70508150017444 | erot = 2.24765365390765 | epot = -12.3273581749414 | etot = -8.37462302085929 +998000 ekin = 1.66588125244514 | erot = 2.25078611336597 | epot = -12.291290386589 | etot = -8.37462302077789 +999000 ekin = 1.63259998370637 | erot = 2.25262768593191 | epot = -12.2598506903133 | etot = -8.37462302067497 +1000000 ekin = 1.60661879878209 | erot = 2.25373528619522 | epot = -12.2349771055384 | etot = -8.37462302056112 + 1000000 0.1190088 -1.3493654 0.12586767 -1.0628358 0.00017426596 64000 +Loop time of 17.562 on 1 procs for 1000000 steps with 10 atoms + +Performance: 49197.105 tau/day, 56941.094 timesteps/s +99.7% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 14.789 | 14.789 | 14.789 | 0.0 | 84.21 +Bond | 0.61289 | 0.61289 | 0.61289 | 0.0 | 3.49 +Neigh | 0.006141 | 0.006141 | 0.006141 | 0.0 | 0.03 +Comm | 0.32905 | 0.32905 | 0.32905 | 0.0 | 1.87 +Output | 0.098357 | 0.098357 | 0.098357 | 0.0 | 0.56 +Modify | 1.4688 | 1.4688 | 1.4688 | 0.0 | 8.36 +Other | | 0.2577 | | | 1.47 + +Nlocal: 10.0000 ave 10 max 10 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0.00000 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 37.0000 ave 37 max 37 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 37 +Ave neighs/atom = 3.7000000 +Ave special neighs/atom = 3.6000000 +Neighbor list builds = 1000 +Dangerous builds = 0 + +write_data last_config.${number}.* nocoeff +write_data last_config.1.* nocoeff +System init for write_data ... +#write_restart last_config.${number}.* +Total wall time: 0:00:17 diff --git a/examples/PACKAGES/cgdna/examples/oxDNA2/duplex1/log.2Jul21.duplex1.g++.4 b/examples/PACKAGES/cgdna/examples/oxDNA2/duplex1/log.2Jul21.duplex1.g++.4 new file mode 100644 index 0000000000..ed20d4c455 --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/oxDNA2/duplex1/log.2Jul21.duplex1.g++.4 @@ -0,0 +1,1181 @@ +LAMMPS (2 Jul 2021) +variable number equal 1 +variable ofreq equal 1000 +variable efreq equal 1000 +variable T equal 0.1 +variable rhos equal 0.2 + +units lj + +dimension 3 + +newton on + +boundary p p p + +atom_style hybrid bond ellipsoid oxdna +WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (../atom_vec_hybrid.cpp:157) +atom_modify sort 0 1.0 + +# Pair interactions require lists of neighbours to be calculated +neighbor 2.0 bin +neigh_modify every 1 delay 0 check yes + +read_data data.duplex1 +Reading data file ... + orthogonal box = (-20.000000 -20.000000 -20.000000) to (20.000000 20.000000 20.000000) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 10 atoms + reading velocities ... + 10 velocities + scanning bonds ... + 1 = max bonds/atom + 10 ellipsoids + reading bonds ... + 8 bonds +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 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 = 0.001 seconds + read_data CPU = 0.005 seconds + +set atom * mass 3.1575 +Setting atom values ... + 10 settings made for mass + +group all type 1 4 +10 atoms in group all + +# oxDNA2 bond interactions - FENE backbone +bond_style oxdna2/fene +bond_coeff * 2.0 0.25 0.7564 +special_bonds lj 0 1 1 +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 1 1 + special bond factors coul: 0 0 0 + 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 = 0.000 seconds + +# oxDNA2 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 0.75 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 0.75 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} ${rhos} 0.815 +pair_coeff * * oxdna2/dh 0.1 ${rhos} 0.815 +pair_coeff * * oxdna2/dh 0.1 0.2 0.815 + +# NVE ensemble +fix 1 all nve/asphere +#fix 2 all langevin ${T} ${T} 2.5 457145 angmom 10 + +timestep 1e-5 + +#comm_style tiled +fix 3 all balance 1000 1.03 shift xyz 10 1.03 +comm_modify cutoff 3.8 + +compute quat all property/atom quatw quati quatj quatk + +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}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump out all custom 1000 out.${number}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump out all custom 1000 out.1.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump_modify out sort id +dump_modify out format line "%d %d %d %22.15le %22.15le %22.15le %d %d %d %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le" + +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 = 5.6389877 + ghost atom cutoff = 5.6389877 + binsize = 2.8194939, bins = 15 15 15 + 5 neighbor lists, perpetual/occasional/extra = 5 0 0 + (1) pair oxdna2/excv, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard + (2) pair oxdna2/hbond, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (3) pair oxdna2/xstk, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (4) pair oxdna2/coaxstk, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (5) pair oxdna2/dh, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +WARNING: Communication cutoff adjusted to 5.638987723814632 (../comm.cpp:739) +0 ekin = 1.10853632272819 | erot = 2.81573649976629 | epot = -12.298895791142 | etot = -8.37462296864754 +Per MPI rank memory allocation (min/avg/max) = 9.194 | 9.195 | 9.196 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 0 0.082113802 -1.3370157 0.10712616 -1.1190359 -6.6192825e-05 64000 +1000 ekin = 1.07640077431763 | erot = 2.90684392233818 | epot = -12.357867665527 | etot = -8.37462296887121 +2000 ekin = 1.05363107794411 | erot = 2.99414178935848 | epot = -12.4223958364623 | etot = -8.37462296915967 +3000 ekin = 1.04083382823095 | erot = 3.07274362339768 | epot = -12.4882004210899 | etot = -8.37462296946131 +4000 ekin = 1.03780093165925 | erot = 3.13815143503908 | epot = -12.5505753364221 | etot = -8.37462296972372 +5000 ekin = 1.04371581655901 | erot = 3.18681185449848 | epot = -12.6051506409707 | etot = -8.37462296991324 +6000 ekin = 1.05738085799297 | erot = 3.21642353087471 | epot = -12.6484273588875 | etot = -8.37462297001986 +7000 ekin = 1.07739394884044 | erot = 3.22597832036687 | epot = -12.6779952392559 | etot = -8.37462297004859 +8000 ekin = 1.1022663747209 | erot = 3.21563966301724 | epot = -12.6925290077504 | etot = -8.37462297001224 +9000 ekin = 1.13051291055329 | erot = 3.18656247631357 | epot = -12.6916983567815 | etot = -8.37462296991463 +10000 ekin = 1.16073704358066 | erot = 3.14076972913364 | epot = -12.6761297424774 | etot = -8.37462296976313 +11000 ekin = 1.19170449380508 | erot = 3.08098965164645 | epot = -12.6473171150236 | etot = -8.37462296957207 +12000 ekin = 1.22238189802732 | erot = 3.0104025346826 | epot = -12.6074074020774 | etot = -8.37462296936752 +13000 ekin = 1.25192691881491 | erot = 2.9323026187282 | epot = -12.558852506718 | etot = -8.37462296917493 +14000 ekin = 1.27963857618761 | erot = 2.84975156813378 | epot = -12.5040131133431 | etot = -8.37462296902168 +15000 ekin = 1.30489368750127 | erot = 2.76534813925013 | epot = -12.444864795638 | etot = -8.37462296888657 +16000 ekin = 1.32709913751465 | erot = 2.6811818478553 | epot = -12.3829039541517 | etot = -8.3746229687817 +17000 ekin = 1.34568132349848 | erot = 2.59861285690791 | epot = -12.3189171492214 | etot = -8.37462296881501 +18000 ekin = 1.36011712604128 | erot = 2.51802979978581 | epot = -12.2527698947085 | etot = -8.37462296888139 +19000 ekin = 1.37000559015645 | erot = 2.43889875259721 | epot = -12.1835273117077 | etot = -8.37462296895404 +20000 ekin = 1.37516683465218 | erot = 2.36049590954916 | epot = -12.110285713206 | etot = -8.37462296900469 +21000 ekin = 1.37575335509461 | erot = 2.28221618930097 | epot = -12.0325925134032 | etot = -8.37462296900766 +22000 ekin = 1.37235802310954 | erot = 2.20383846967476 | epot = -11.9508194617284 | etot = -8.37462296894406 +23000 ekin = 1.36610326249355 | erot = 2.12570839352806 | epot = -11.8664346248251 | etot = -8.37462296880354 +24000 ekin = 1.35869525710697 | erot = 2.04881568638623 | epot = -11.7821339120793 | etot = -8.37462296858607 +25000 ekin = 1.35242255125602 | erot = 1.97475968439783 | epot = -11.7018052039588 | etot = -8.3746229683049 +26000 ekin = 1.35007012440099 | erot = 1.90560954362747 | epot = -11.6303026360114 | etot = -8.37462296798292 +27000 ekin = 1.3547433297047 | erot = 1.84367629115701 | epot = -11.5730425885209 | etot = -8.37462296765922 +28000 ekin = 1.36954369410757 | erot = 1.79121252282619 | epot = -11.5353791843193 | etot = -8.37462296738557 +29000 ekin = 1.39711560919905 | erot = 1.75006009044063 | epot = -11.5217986668611 | etot = -8.37462296722143 +30000 ekin = 1.4391109249101 | erot = 1.72127833748022 | epot = -11.5350122296155 | etot = -8.37462296722517 +31000 ekin = 1.49567630461198 | erot = 1.70480588615784 | epot = -11.5751051582053 | etot = -8.37462296743552 +32000 ekin = 1.56511285114187 | erot = 1.6992353898336 | epot = -11.6389712088326 | etot = -8.37462296785708 +33000 ekin = 1.64385110263249 | erot = 1.70198396265073 | epot = -11.7204580336835 | etot = -8.37462296840027 +34000 ekin = 1.72681002365037 | erot = 1.709463143449 | epot = -11.8108961361852 | etot = -8.37462296908579 +35000 ekin = 1.80812188596385 | erot = 1.71712980816868 | epot = -11.8998746638723 | etot = -8.37462296973973 +36000 ekin = 1.88201893971562 | erot = 1.72067857993909 | epot = -11.9773204899105 | etot = -8.37462297025577 +37000 ekin = 1.94364733336839 | erot = 1.71680208569971 | epot = -12.0350723896308 | etot = -8.37462297056268 +38000 ekin = 1.98961498615658 | erot = 1.7037090792949 | epot = -12.0679470360926 | etot = -8.37462297064112 +39000 ekin = 2.01818359901117 | erot = 1.6812671128222 | epot = -12.0740736823534 | etot = -8.37462297052003 +40000 ekin = 2.02914332282587 | erot = 1.65077260628056 | epot = -12.054538899364 | etot = -8.37462297025758 +41000 ekin = 2.02349103018124 | erot = 1.6144826235111 | epot = -12.0125966236109 | etot = -8.37462296991857 +42000 ekin = 2.00304412554535 | erot = 1.57509121259575 | epot = -11.9527583076989 | etot = -8.3746229695578 +43000 ekin = 1.97008148028979 | erot = 1.53529510620986 | epot = -11.8799995557137 | etot = -8.37462296921407 +44000 ekin = 1.92705109571092 | erot = 1.49750726070826 | epot = -11.7991813253589 | etot = -8.37462296893973 +45000 ekin = 1.87634986385881 | erot = 1.46354390598901 | epot = -11.714516738533 | etot = -8.37462296868513 +46000 ekin = 1.82016797429767 | erot = 1.43491031451218 | epot = -11.6297012572907 | etot = -8.37462296848089 +47000 ekin = 1.76039182009028 | erot = 1.41286016407 | epot = -11.5478749524838 | etot = -8.37462296832354 +48000 ekin = 1.69856949274782 | erot = 1.39838217522424 | epot = -11.4715746361764 | etot = -8.37462296820431 +49000 ekin = 1.63593954988751 | erot = 1.39228918140577 | epot = -11.4028516994045 | etot = -8.37462296811125 +50000 ekin = 1.573518015373 | erot = 1.39530041169494 | epot = -11.3434413950978 | etot = -8.37462296802981 +51000 ekin = 1.51222872476358 | erot = 1.4081065034094 | epot = -11.2949581961197 | etot = -8.37462296794667 +52000 ekin = 1.45305245526496 | erot = 1.43140550730924 | epot = -11.2590809304253 | etot = -8.37462296785112 +53000 ekin = 1.39716366086923 | erot = 1.4658956749353 | epot = -11.2376823035407 | etot = -8.37462296773616 +54000 ekin = 1.34602153837051 | erot = 1.51222067984185 | epot = -11.2328651858293 | etot = -8.37462296761691 +55000 ekin = 1.30138436197336 | erot = 1.57077970891815 | epot = -11.2467870384001 | etot = -8.37462296750862 +56000 ekin = 1.26522647192236 | erot = 1.64151101613076 | epot = -11.2813604554934 | etot = -8.37462296744032 +57000 ekin = 1.23956119808443 | erot = 1.7236309263303 | epot = -11.3378150918587 | etot = -8.37462296744395 +58000 ekin = 1.22620283906733 | erot = 1.81539828229232 | epot = -11.4162240889028 | etot = -8.37462296754315 +59000 ekin = 1.22652758768657 | erot = 1.9140038119354 | epot = -11.5151543673671 | etot = -8.37462296774508 +60000 ekin = 1.24129579501625 | erot = 2.01564970996732 | epot = -11.6315684730208 | etot = -8.3746229680372 +61000 ekin = 1.27057003505326 | erot = 2.11581304358659 | epot = -11.7610060470469 | etot = -8.374622968407 +62000 ekin = 1.31372115356101 | erot = 2.20955642503236 | epot = -11.8979005473865 | etot = -8.37462296879312 +63000 ekin = 1.36947667734272 | erot = 2.29224896410223 | epot = -12.0363486106148 | etot = -8.37462296916984 +64000 ekin = 1.43596184816382 | erot = 2.35998108781796 | epot = -12.1705659055146 | etot = -8.37462296953284 +65000 ekin = 1.5108757081499 | erot = 2.40947275989084 | epot = -12.2949714378725 | etot = -8.37462296983178 +66000 ekin = 1.59162978656359 | erot = 2.43872351537726 | epot = -12.4049762719856 | etot = -8.37462297004473 +67000 ekin = 1.67546349074597 | erot = 2.44726186999247 | epot = -12.4973483309001 | etot = -8.3746229701617 +68000 ekin = 1.75953613825231 | erot = 2.43621057967589 | epot = -12.5703696881153 | etot = -8.37462297018708 +69000 ekin = 1.84098201456594 | erot = 2.40815676459637 | epot = -12.6237617493034 | etot = -8.37462297014108 +70000 ekin = 1.9169281052228 | erot = 2.36682660300827 | epot = -12.6583776782864 | etot = -8.37462297005529 +71000 ekin = 1.9844938047305 | erot = 2.31661131420484 | epot = -12.6757280888521 | etot = -8.37462296991679 +72000 ekin = 2.04081287193519 | erot = 2.26215174487669 | epot = -12.6775875867421 | etot = -8.37462296993018 +73000 ekin = 2.08263291328363 | erot = 2.2074336386418 | epot = -12.6646895218712 | etot = -8.3746229699458 +74000 ekin = 2.1069858415085 | erot = 2.15544421118363 | epot = -12.6370530226939 | etot = -8.3746229700018 +75000 ekin = 2.11136525908731 | erot = 2.1081694067506 | epot = -12.5941576359031 | etot = -8.37462297006514 +76000 ekin = 2.09405873141411 | erot = 2.06669472630762 | epot = -12.5353764278106 | etot = -8.37462297008889 +77000 ekin = 2.05455135347917 | erot = 2.03147933575646 | epot = -12.4606536592619 | etot = -8.37462297002628 +78000 ekin = 1.99386684227705 | erot = 2.0026817101331 | epot = -12.3711715222579 | etot = -8.37462296984776 +79000 ekin = 1.91474155283397 | erot = 1.98040758803654 | epot = -12.2697721104225 | etot = -8.37462296955195 +80000 ekin = 1.82155513477577 | erot = 1.9647973478023 | epot = -12.1609754517452 | etot = -8.3746229691671 +81000 ekin = 1.71999782481694 | erot = 1.95595086125355 | epot = -12.050571654813 | etot = -8.37462296874256 +82000 ekin = 1.61651478139498 | erot = 1.95375810375277 | epot = -11.9448958534852 | etot = -8.37462296833741 +83000 ekin = 1.51761134750079 | erot = 1.9577277486065 | epot = -11.8499620641155 | etot = -8.37462296800824 +84000 ekin = 1.42912416355166 | erot = 1.96688313409217 | epot = -11.7706302654419 | etot = -8.37462296779805 +85000 ekin = 1.35556895555397 | erot = 1.97976517498703 | epot = -11.7099570982739 | etot = -8.37462296773285 +86000 ekin = 1.29966988136848 | erot = 1.99452593271721 | epot = -11.6688187819006 | etot = -8.37462296781488 +87000 ekin = 1.26213747948969 | erot = 2.00910214170812 | epot = -11.6458625892977 | etot = -8.37462296809987 +88000 ekin = 1.24134500163876 | erot = 2.02122064243495 | epot = -11.6371886124845 | etot = -8.37462296841076 +89000 ekin = 1.23421644947628 | erot = 2.02900530500622 | epot = -11.6378447232196 | etot = -8.37462296873706 +90000 ekin = 1.23690604243587 | erot = 2.03136372571867 | epot = -11.6428927371715 | etot = -8.374622969017 +91000 ekin = 1.24531053049766 | erot = 2.02816188261866 | epot = -11.6480953823212 | etot = -8.37462296920492 +92000 ekin = 1.25564394227081 | erot = 2.02032873397354 | epot = -11.6505956455253 | etot = -8.37462296928095 +93000 ekin = 1.2648401881744 | erot = 2.00975004471106 | epot = -11.6492132021397 | etot = -8.3746229692542 +94000 ekin = 1.27076152680855 | erot = 1.99896253062564 | epot = -11.6443470265802 | etot = -8.374622969146 +95000 ekin = 1.27224696211196 | erot = 1.99076889271348 | epot = -11.6376388238182 | etot = -8.37462296899275 +96000 ekin = 1.26905385172933 | erot = 1.9877690850581 | epot = -11.6314459056159 | etot = -8.3746229688285 +97000 ekin = 1.26173398384364 | erot = 1.99196117307494 | epot = -11.6283181256016 | etot = -8.37462296868301 +98000 ekin = 1.25146122958159 | erot = 2.00445279489008 | epot = -11.6305369930525 | etot = -8.37462296858079 +99000 ekin = 1.23981039935426 | erot = 2.02529911459878 | epot = -11.6397324824947 | etot = -8.37462296854163 +100000 ekin = 1.22848889431703 | erot = 2.05346079777948 | epot = -11.6565726606772 | etot = -8.37462296858067 +101000 ekin = 1.21904296342442 | erot = 2.08686922543173 | epot = -11.6805351575619 | etot = -8.37462296870573 +102000 ekin = 1.21258708443156 | erot = 2.12259257652706 | epot = -11.7098026298707 | etot = -8.37462296891212 +103000 ekin = 1.20962138127621 | erot = 2.15710417867594 | epot = -11.7413485291302 | etot = -8.37462296917809 +104000 ekin = 1.2099943506476 | erot = 2.18665201736537 | epot = -11.7712693374782 | etot = -8.37462296946522 +105000 ekin = 1.21303379771957 | erot = 2.20771017012394 | epot = -11.7953669375663 | etot = -8.37462296972275 +106000 ekin = 1.21781939160547 | erot = 2.21746426398226 | epot = -11.809906625485 | etot = -8.37462296989724 +107000 ekin = 1.22352668485517 | erot = 2.21425769941226 | epot = -11.8124073542123 | etot = -8.37462296994488 +108000 ekin = 1.2297537161671 | erot = 2.19791821277335 | epot = -11.8022948987808 | etot = -8.37462296984036 +109000 ekin = 1.23675326669537 | erot = 2.16990174523003 | epot = -11.7812779815078 | etot = -8.37462296958244 +110000 ekin = 1.24552660594299 | erot = 2.13322593016602 | epot = -11.7533755053018 | etot = -8.37462296919279 +111000 ekin = 1.2577699492818 | erot = 2.09220325002891 | epot = -11.7245961680231 | etot = -8.37462296871236 +112000 ekin = 1.27568807280463 | erot = 2.05200951342218 | epot = -11.7023205544233 | etot = -8.37462296819652 +113000 ekin = 1.30169744977554 | erot = 2.01813224570283 | epot = -11.6944526631891 | etot = -8.37462296771077 +114000 ekin = 1.33804251858946 | erot = 1.99574344242906 | epot = -11.7084089283445 | etot = -8.37462296732602 +115000 ekin = 1.38647431929538 | erot = 1.98903581447797 | epot = -11.7501331008331 | etot = -8.37462296705971 +116000 ekin = 1.44876446583397 | erot = 2.00047074173041 | epot = -11.8238581746945 | etot = -8.37462296713016 +117000 ekin = 1.52378581535561 | erot = 2.03044339408211 | epot = -11.9288521768883 | etot = -8.37462296745063 +118000 ekin = 1.6084059418419 | erot = 2.07707436259023 | epot = -12.0601032724452 | etot = -8.37462296801304 +119000 ekin = 1.69804077960493 | erot = 2.13624566567636 | epot = -12.2089094140527 | etot = -8.37462296877144 +120000 ekin = 1.78696647862287 | erot = 2.20199105617499 | epot = -12.363580504444 | etot = -8.37462296964609 +121000 ekin = 1.86883508536314 | erot = 2.2671883740786 | epot = -12.5106464299765 | etot = -8.37462297053475 +122000 ekin = 1.93731263285359 | erot = 2.32446087034981 | epot = -12.6363964745337 | etot = -8.3746229713303 +123000 ekin = 1.9867358794579 | erot = 2.36714489985536 | epot = -12.7285037512507 | etot = -8.37462297193745 +124000 ekin = 2.01268857483492 | erot = 2.39015976226602 | epot = -12.7774713093892 | etot = -8.37462297228827 +125000 ekin = 2.01242153120629 | erot = 2.39062925356834 | epot = -12.7776737571262 | etot = -8.37462297235156 +126000 ekin = 1.9850729032809 | erot = 2.36815351492914 | epot = -12.7278493903454 | etot = -8.37462297213533 +127000 ekin = 1.93167931643428 | erot = 2.32470375634654 | epot = -12.6310060444623 | etot = -8.37462297168151 +128000 ekin = 1.85500076916896 | erot = 2.26419178968088 | epot = -12.4938155299042 | etot = -8.37462297105431 +129000 ekin = 1.75920795598156 | erot = 2.19182812292651 | epot = -12.3256590492353 | etot = -8.37462297032725 +130000 ekin = 1.64949415840205 | erot = 2.11340935726388 | epot = -12.1375264852353 | etot = -8.37462296956937 +131000 ekin = 1.53167143066935 | erot = 2.03466319554045 | epot = -11.9409575950479 | etot = -8.37462296883812 +132000 ekin = 1.41179399813997 | erot = 1.96073697301965 | epot = -11.7471539393349 | etot = -8.37462296817531 +133000 ekin = 1.29582771791057 | erot = 1.89586175533339 | epot = -11.5663124408529 | etot = -8.37462296760899 +134000 ekin = 1.18933366770496 | erot = 1.84313053331046 | epot = -11.4070871682759 | etot = -8.37462296726045 +135000 ekin = 1.09698845763054 | erot = 1.80418246558968 | epot = -11.2757938901597 | etot = -8.37462296693951 +136000 ekin = 1.02270904454078 | erot = 1.7798919585222 | epot = -11.1772239698133 | etot = -8.37462296675035 +137000 ekin = 0.969402888595009 | erot = 1.77022137974263 | epot = -11.1142472350344 | etot = -8.37462296669672 +138000 ekin = 0.938766242876245 | erot = 1.77423425797214 | epot = -11.0876234676246 | etot = -8.37462296677622 +139000 ekin = 0.931209536918429 | erot = 1.79022284403589 | epot = -11.0960553479291 | etot = -8.37462296697477 +140000 ekin = 0.945902360873547 | erot = 1.81588277986749 | epot = -11.1364081080066 | etot = -8.37462296726554 +141000 ekin = 0.980951010694929 | erot = 1.84854552854054 | epot = -11.2041195068457 | etot = -8.37462296761028 +142000 ekin = 1.03368854660408 | erot = 1.88546172258946 | epot = -11.2937732371591 | etot = -8.37462296796555 +143000 ekin = 1.10102464558782 | erot = 1.92410215903321 | epot = -11.3997497729122 | etot = -8.37462296829122 +144000 ekin = 1.17978371180456 | erot = 1.96241851789384 | epot = -11.5168251982587 | etot = -8.37462296856033 +145000 ekin = 1.26696389973261 | erot = 1.99907135517311 | epot = -11.6406582236455 | etot = -8.37462296873974 +146000 ekin = 1.35987698631718 | erot = 2.03338468070467 | epot = -11.7678846359143 | etot = -8.37462296889242 +147000 ekin = 1.45616095202976 | erot = 2.06502561999209 | epot = -11.8958095410383 | etot = -8.3746229690165 +148000 ekin = 1.5536968549109 | erot = 2.09388144715385 | epot = -12.022201271207 | etot = -8.37462296914221 +149000 ekin = 1.65047924324436 | erot = 2.11976671620332 | epot = -12.1448689287432 | etot = -8.37462296929551 +150000 ekin = 1.74448791629845 | erot = 2.1421786790356 | epot = -12.2612895648256 | etot = -8.37462296949154 +151000 ekin = 1.83359650490145 | erot = 2.16016451670444 | epot = -12.3683839913399 | etot = -8.37462296973401 +152000 ekin = 1.91553611044667 | erot = 2.17231614291472 | epot = -12.4624752233732 | etot = -8.37462297001185 +153000 ekin = 1.98791755611547 | erot = 2.17689716712716 | epot = -12.539437693548 | etot = -8.37462297030538 +154000 ekin = 2.04830722999057 | erot = 2.17205709329794 | epot = -12.5949872938781 | etot = -8.37462297058956 +155000 ekin = 2.09434778140688 | erot = 2.15608363214667 | epot = -12.6250543843906 | etot = -8.37462297083706 +156000 ekin = 2.12391577783721 | erot = 2.12765251039857 | epot = -12.6261912592565 | etot = -8.37462297102076 +157000 ekin = 2.1353100469757 | erot = 2.0860457491324 | epot = -12.5959787672229 | etot = -8.37462297111477 +158000 ekin = 2.12746223168626 | erot = 2.03132820631866 | epot = -12.5334134090999 | etot = -8.37462297109495 +159000 ekin = 2.10015103339247 | erot = 1.96448478929011 | epot = -12.4392587936244 | etot = -8.37462297094182 +160000 ekin = 2.05418416063722 | erot = 1.88751839461952 | epot = -12.3163255258997 | etot = -8.37462297064294 +161000 ekin = 1.99149541371344 | erot = 1.80350457154665 | epot = -12.1696229554607 | etot = -8.37462297020065 +162000 ekin = 1.91510266104762 | erot = 1.71656915682389 | epot = -12.0062947875077 | etot = -8.37462296963622 +163000 ekin = 1.82889680262297 | erot = 1.63175766791089 | epot = -11.8352774395238 | etot = -8.37462296898997 +164000 ekin = 1.73727850175433 | erot = 1.5547745055745 | epot = -11.6666759756467 | etot = -8.37462296831787 +165000 ekin = 1.6447087543994 | erot = 1.49159241029582 | epot = -11.5109241323764 | etot = -8.3746229676812 +166000 ekin = 1.55526715399666 | erot = 1.44796523954041 | epot = -11.3778553606752 | etot = -8.3746229671381 +167000 ekin = 1.47230568197398 | erot = 1.42890789301304 | epot = -11.27583654172 | etot = -8.374622966733 +168000 ekin = 1.39825202215371 | erot = 1.4382252321603 | epot = -11.2111002208047 | etot = -8.37462296649065 +169000 ekin = 1.3345719619018 | erot = 1.4781674025412 | epot = -11.187362330859 | etot = -8.37462296641595 +170000 ekin = 1.28186404086337 | erot = 1.5492593913673 | epot = -11.2057463987267 | etot = -8.37462296649605 +171000 ekin = 1.24010532837069 | erot = 1.65031493319924 | epot = -11.2650432281445 | etot = -8.37462296657455 +172000 ekin = 1.20973432363927 | erot = 1.77850842430643 | epot = -11.3628657149161 | etot = -8.37462296697039 +173000 ekin = 1.18958106737854 | erot = 1.92939472681626 | epot = -11.4935987616323 | etot = -8.37462296743751 +174000 ekin = 1.17780375666815 | erot = 2.09752621801757 | epot = -11.6499529426364 | etot = -8.37462296795064 +175000 ekin = 1.17250284106946 | erot = 2.27682305293081 | epot = -11.8239488624896 | etot = -8.37462296848935 +176000 ekin = 1.17177313417523 | erot = 2.46086230703696 | epot = -12.0072584102478 | etot = -8.37462296903563 +177000 ekin = 1.17372471418906 | erot = 2.64315812275385 | epot = -12.1915058065132 | etot = -8.37462296957025 +178000 ekin = 1.17649725816085 | erot = 2.81745378599582 | epot = -12.3685740142269 | etot = -8.37462297007019 +179000 ekin = 1.17828959842952 | erot = 2.97803885665143 | epot = -12.5309514255899 | etot = -8.37462297050891 +180000 ekin = 1.17741681901028 | erot = 3.12008209304906 | epot = -12.6721218829181 | etot = -8.37462297085878 +181000 ekin = 1.1723947928011 | erot = 3.23994177497995 | epot = -12.7869595388777 | etot = -8.37462297109667 +182000 ekin = 1.1620416167421 | erot = 3.33528346670201 | epot = -12.871948054926 | etot = -8.37462297148189 +183000 ekin = 1.14544700201208 | erot = 3.40346825728336 | epot = -12.9235382308529 | etot = -8.37462297155747 +184000 ekin = 1.12187454429775 | erot = 3.44382690739269 | epot = -12.9403244231948 | etot = -8.3746229715044 +185000 ekin = 1.09113819766591 | erot = 3.45752421108418 | epot = -12.9232853800837 | etot = -8.37462297133365 +186000 ekin = 1.05375177637583 | erot = 3.4468126024859 | epot = -12.8751873499238 | etot = -8.37462297106209 +187000 ekin = 1.01100426926478 | erot = 3.41470705189775 | epot = -12.8003342918715 | etot = -8.37462297070899 +188000 ekin = 0.964980950088774 | erot = 3.36467106156949 | epot = -12.7042749819532 | etot = -8.37462297029496 +189000 ekin = 0.918502012521176 | erot = 3.30025095733366 | epot = -12.5933759397282 | etot = -8.37462296987338 +190000 ekin = 0.874955375625786 | erot = 3.22483721777298 | epot = -12.4744155628192 | etot = -8.37462296942041 +191000 ekin = 0.838012694189986 | erot = 3.14179385100332 | epot = -12.3544295141829 | etot = -8.37462296898962 +192000 ekin = 0.811264586710963 | erot = 3.05421641257493 | epot = -12.2401039678973 | etot = -8.37462296861143 +193000 ekin = 0.797833231457362 | erot = 2.96485918306436 | epot = -12.1373153828321 | etot = -8.37462296831036 +194000 ekin = 0.800032366300468 | erot = 2.87610608236725 | epot = -12.0507614167682 | etot = -8.37462296810044 +195000 ekin = 0.819137512919597 | erot = 2.78998115247884 | epot = -11.9837416333826 | etot = -8.37462296798416 +196000 ekin = 0.855301818719039 | erot = 2.7081876552627 | epot = -11.9381124419349 | etot = -8.37462296795316 +197000 ekin = 0.907617485284263 | erot = 2.6321557447555 | epot = -11.9143961980329 | etot = -8.37462296799313 +198000 ekin = 0.974291517583769 | erot = 2.56307623018493 | epot = -11.911990715856 | etot = -8.37462296808732 +199000 ekin = 1.0528865187871 | erot = 2.50190471363201 | epot = -11.9294142006398 | etot = -8.3746229682207 +200000 ekin = 1.14057530731152 | erot = 2.44933274089605 | epot = -11.9645310165894 | etot = -8.37462296838183 +201000 ekin = 1.23436945655699 | erot = 2.4057357740475 | epot = -12.0147281991679 | etot = -8.37462296856337 +202000 ekin = 1.33129982084388 | erot = 2.37111655194196 | epot = -12.0770393415457 | etot = -8.37462296875989 +203000 ekin = 1.42854451444347 | erot = 2.34506402190598 | epot = -12.148231505317 | etot = -8.37462296896754 +204000 ekin = 1.52351160571773 | erot = 2.32674290434286 | epot = -12.224877479242 | etot = -8.37462296918144 +205000 ekin = 1.61388837059984 | erot = 2.31491995505487 | epot = -12.3034312950507 | etot = -8.37462296939603 +206000 ekin = 1.69766775260718 | erot = 2.3080250040048 | epot = -12.3803157262167 | etot = -8.37462296960474 +207000 ekin = 1.77315874687775 | erot = 2.30423562983907 | epot = -12.4520173465201 | etot = -8.3746229698033 +208000 ekin = 1.83898325555867 | erot = 2.30156289475869 | epot = -12.515169120302 | etot = -8.37462296998464 +209000 ekin = 1.89406065254616 | erot = 2.29797193080379 | epot = -12.5666555534941 | etot = -8.37462297014415 +210000 ekin = 1.93758171355925 | erot = 2.29149245614576 | epot = -12.6036971399825 | etot = -8.37462297027751 +211000 ekin = 1.96897499678795 | erot = 2.28032999988906 | epot = -12.6239279670577 | etot = -8.37462297038067 +212000 ekin = 1.98787057423956 | erot = 2.26297816329984 | epot = -12.6254717079894 | etot = -8.37462297044996 +213000 ekin = 1.99406615310661 | erot = 2.23834847729583 | epot = -12.6070376008829 | etot = -8.3746229704805 +214000 ekin = 1.98749971048357 | erot = 2.20579329600858 | epot = -12.5679159769726 | etot = -8.37462297048041 +215000 ekin = 1.96823269345748 | erot = 2.16512069835616 | epot = -12.5079763622598 | etot = -8.37462297044615 +216000 ekin = 1.93645036858827 | erot = 2.11663233289607 | epot = -12.4277056718664 | etot = -8.37462297038201 +217000 ekin = 1.89249565101184 | erot = 2.06105227365565 | epot = -12.3281708949563 | etot = -8.37462297028879 +218000 ekin = 1.83696296101026 | erot = 1.99944931813373 | epot = -12.2110352493004 | etot = -8.37462297015639 +219000 ekin = 1.77087997200072 | erot = 1.93321768349764 | epot = -12.0787206254579 | etot = -8.37462296995955 +220000 ekin = 1.69598414200906 | erot = 1.86416918368618 | epot = -11.9347762953552 | etot = -8.37462296965996 +221000 ekin = 1.61504938765182 | erot = 1.79472971030261 | epot = -11.7844020671758 | etot = -8.37462296922139 +222000 ekin = 1.53214607792093 | erot = 1.72813764736988 | epot = -11.6349066939258 | etot = -8.37462296863498 +223000 ekin = 1.4526624088324 | erot = 1.66846349300119 | epot = -11.4957488697767 | etot = -8.37462296794309 +224000 ekin = 1.38293292450221 | erot = 1.6202792722125 | epot = -11.3778351639601 | etot = -8.37462296724537 +225000 ekin = 1.32944348952842 | erot = 1.58793473617121 | epot = -11.2920011923814 | etot = -8.37462296668181 +226000 ekin = 1.29777350141066 | erot = 1.57457480049478 | epot = -11.2469712682745 | etot = -8.3746229663691 +227000 ekin = 1.29158711545539 | erot = 1.58136206120086 | epot = -11.24757214304 | etot = -8.37462296638379 +228000 ekin = 1.31199160550521 | erot = 1.60705168356011 | epot = -11.2936662557515 | etot = -8.37462296668622 +229000 ekin = 1.35720775781596 | erot = 1.64872427968725 | epot = -11.3805550048103 | etot = -8.37462296730712 +230000 ekin = 1.42320705813339 | erot = 1.70117239435445 | epot = -11.499002420542 | etot = -8.37462296805411 +231000 ekin = 1.50467169677581 | erot = 1.75808746579057 | epot = -11.6373821313689 | etot = -8.37462296880256 +232000 ekin = 1.59576180204782 | erot = 1.81345446216766 | epot = -11.7838392336738 | etot = -8.37462296945837 +233000 ekin = 1.69077156764762 | erot = 1.86233770608592 | epot = -11.9277322437048 | etot = -8.3746229699713 +234000 ekin = 1.78453671679902 | erot = 1.90129507954651 | epot = -12.0604547666786 | etot = -8.37462297033305 +235000 ekin = 1.87261122258967 | erot = 1.9284220717117 | epot = -12.1756562648638 | etot = -8.37462297056238 +236000 ekin = 1.95129507586051 | erot = 1.94312673772466 | epot = -12.269044784275 | etot = -8.37462297068982 +237000 ekin = 2.01688127570893 | erot = 1.94587838549638 | epot = -12.3373826321085 | etot = -8.37462297090321 +238000 ekin = 2.06554471096635 | erot = 1.93754713481384 | epot = -12.3777148167605 | etot = -8.37462297098031 +239000 ekin = 2.09498833917104 | erot = 1.91896908743933 | epot = -12.3885803976059 | etot = -8.37462297099549 +240000 ekin = 2.10387887335863 | erot = 1.89114067893478 | epot = -12.3696425232248 | etot = -8.37462297093134 +241000 ekin = 2.09205058134751 | erot = 1.85524232773722 | epot = -12.3219158798517 | etot = -8.37462297076695 +242000 ekin = 2.06070692356717 | erot = 1.81270484104131 | epot = -12.2480347350926 | etot = -8.37462297048416 +243000 ekin = 2.01255526288379 | erot = 1.76529169809285 | epot = -12.1524699310582 | etot = -8.37462297008152 +244000 ekin = 1.95178746173543 | erot = 1.71512317980746 | epot = -12.0415336111125 | etot = -8.37462296956963 +245000 ekin = 1.88387514784693 | erot = 1.66462101119872 | epot = -11.923119128034 | etot = -8.37462296898834 +246000 ekin = 1.81512558267768 | erot = 1.61637080971493 | epot = -11.8061193607913 | etot = -8.37462296839864 +247000 ekin = 1.75197548737583 | erot = 1.57289129038632 | epot = -11.6994897456361 | etot = -8.37462296787399 +248000 ekin = 1.70016015194915 | erot = 1.53636641743628 | epot = -11.6111495368723 | etot = -8.37462296748684 +249000 ekin = 1.66404391454307 | erot = 1.50839677555145 | epot = -11.5470636572528 | etot = -8.37462296715831 +250000 ekin = 1.64635032469237 | erot = 1.48977166427888 | epot = -11.5107449561759 | etot = -8.37462296720461 +251000 ekin = 1.64670868822424 | erot = 1.48021150770204 | epot = -11.501543163354 | etot = -8.37462296742773 +252000 ekin = 1.66264181464398 | erot = 1.47871062656233 | epot = -11.5159754089783 | etot = -8.37462296777201 +253000 ekin = 1.69027564040418 | erot = 1.4838006950994 | epot = -11.5486993036748 | etot = -8.37462296817121 +254000 ekin = 1.72505301291753 | erot = 1.49382397147149 | epot = -11.5934999529542 | etot = -8.37462296856521 +255000 ekin = 1.76239471231559 | erot = 1.50720813837951 | epot = -11.6442258196102 | etot = -8.3746229689151 +256000 ekin = 1.79816893498624 | erot = 1.52259254469701 | epot = -11.6953844488847 | etot = -8.37462296920143 +257000 ekin = 1.8289509523976 | erot = 1.53887801863831 | epot = -11.7424519404547 | etot = -8.37462296941884 +258000 ekin = 1.85212386739641 | erot = 1.55528591409732 | epot = -11.7820327510617 | etot = -8.374622969568 +259000 ekin = 1.86588413888306 | erot = 1.57137656836521 | epot = -11.8118836768987 | etot = -8.3746229696504 +260000 ekin = 1.86922537289967 | erot = 1.58707491263371 | epot = -11.8309232551855 | etot = -8.3746229696521 +261000 ekin = 1.8619474577806 | erot = 1.60277606186344 | epot = -11.8393464893232 | etot = -8.37462296967919 +262000 ekin = 1.84441202421402 | erot = 1.61874454524364 | epot = -11.8377795390081 | etot = -8.37462296955045 +263000 ekin = 1.81775632997711 | erot = 1.63584439963944 | epot = -11.8282236989401 | etot = -8.37462296932356 +264000 ekin = 1.78414336143547 | erot = 1.65581672859451 | epot = -11.8145830590346 | etot = -8.37462296900464 +265000 ekin = 1.74659811333744 | erot = 1.68088156362845 | epot = -11.802102645597 | etot = -8.37462296863111 +266000 ekin = 1.70875551588653 | erot = 1.71332387538146 | epot = -11.7967023595417 | etot = -8.37462296827373 +267000 ekin = 1.67443624978621 | erot = 1.75501089284554 | epot = -11.8040701106192 | etot = -8.37462296798742 +268000 ekin = 1.64712713207545 | erot = 1.80695733277743 | epot = -11.8287074326934 | etot = -8.37462296784051 +269000 ekin = 1.62949021142679 | erot = 1.86883267567257 | epot = -11.872945854971 | etot = -8.37462296787168 +270000 ekin = 1.6228515992244 | erot = 1.9387281089436 | epot = -11.9362026762884 | etot = -8.37462296812045 +271000 ekin = 1.62688631043695 | erot = 2.01317767222122 | epot = -12.0146869512055 | etot = -8.37462296854733 +272000 ekin = 1.63981668010343 | erot = 2.08746423747733 | epot = -12.1019038866655 | etot = -8.37462296908471 +273000 ekin = 1.6588009116894 | erot = 2.15626799363862 | epot = -12.1896918749687 | etot = -8.37462296964073 +274000 ekin = 1.68050753849828 | erot = 2.21448722130979 | epot = -12.2696177299294 | etot = -8.3746229701213 +275000 ekin = 1.70172643739711 | erot = 2.25805265702313 | epot = -12.3344020648714 | etot = -8.3746229704512 +276000 ekin = 1.71987527696088 | erot = 2.28456562449038 | epot = -12.3790638720389 | etot = -8.37462297058762 +277000 ekin = 1.73331269261531 | erot = 2.2936490566393 | epot = -12.401584719777 | etot = -8.37462297052239 +278000 ekin = 1.74143735013694 | erot = 2.28698125839038 | epot = -12.403041578799 | etot = -8.37462297027172 +279000 ekin = 1.74460802870554 | erot = 2.26806682992404 | epot = -12.3872978285227 | etot = -8.37462296989315 +280000 ekin = 1.74394008412412 | erot = 2.24171314052056 | epot = -12.3602761940827 | etot = -8.37462296943797 +281000 ekin = 1.74088698058156 | erot = 2.21312908436397 | epot = -12.328639034053 | etot = -8.37462296910752 +282000 ekin = 1.73669656458684 | erot = 2.18704204449651 | epot = -12.2983615778776 | etot = -8.3746229687942 +283000 ekin = 1.73229007371573 | erot = 2.1674467962291 | epot = -12.2743598385779 | etot = -8.37462296863304 +284000 ekin = 1.72792109204508 | erot = 2.15675164213785 | epot = -12.2592957028506 | etot = -8.37462296866769 +285000 ekin = 1.72297480902827 | erot = 2.15537559427311 | epot = -12.2529733721988 | etot = -8.37462296889743 +286000 ekin = 1.71598432453 | erot = 2.16179000838381 | epot = -12.25239730217 | etot = -8.37462296925621 +287000 ekin = 1.70498524220286 | erot = 2.173155030137 | epot = -12.2527632419506 | etot = -8.37462296961069 +288000 ekin = 1.68823578051903 | erot = 2.18649203663127 | epot = -12.2493507869514 | etot = -8.37462296980111 +289000 ekin = 1.66510970376174 | erot = 2.19999055777909 | epot = -12.2397232312596 | etot = -8.37462296971872 +290000 ekin = 1.63674302037954 | erot = 2.21381252699327 | epot = -12.2251785167465 | etot = -8.37462296937372 +291000 ekin = 1.60601874197395 | erot = 2.22992661048312 | epot = -12.2105683213523 | etot = -8.3746229688952 +292000 ekin = 1.57682389343752 | erot = 2.25107800691073 | epot = -12.2025248687803 | etot = -8.37462296843205 +293000 ekin = 1.55301992418683 | erot = 2.27950943304591 | epot = -12.2071523254116 | etot = -8.37462296817889 +294000 ekin = 1.53731454048174 | erot = 2.31583078837865 | epot = -12.2277682970254 | etot = -8.37462296816498 +295000 ekin = 1.53083265562504 | erot = 2.35873605655261 | epot = -12.264191680545 | etot = -8.37462296836736 +296000 ekin = 1.53318706455239 | erot = 2.40528084679021 | epot = -12.3130908800601 | etot = -8.37462296871754 +297000 ekin = 1.54281493583623 | erot = 2.45151931863421 | epot = -12.3689572236265 | etot = -8.37462296915609 +298000 ekin = 1.55733608765135 | erot = 2.49306411731896 | epot = -12.4250231746863 | etot = -8.37462296971601 +299000 ekin = 1.5740738628828 | erot = 2.52498633848713 | epot = -12.473683171532 | etot = -8.37462297016211 +300000 ekin = 1.59001535760057 | erot = 2.5434931518281 | epot = -12.5081314799999 | etot = -8.37462297057123 +301000 ekin = 1.60189886822687 | erot = 2.54585083166139 | epot = -12.5223726708122 | etot = -8.37462297092397 +302000 ekin = 1.606202515857 | erot = 2.53039812867599 | epot = -12.5112236158398 | etot = -8.37462297130681 +303000 ekin = 1.59914065240708 | erot = 2.49598280993758 | epot = -12.4697464340445 | etot = -8.37462297169981 +304000 ekin = 1.57679795693913 | erot = 2.44177332378513 | epot = -12.3931942527976 | etot = -8.37462297207338 +305000 ekin = 1.53574304374243 | erot = 2.3676190541423 | epot = -12.2779850699667 | etot = -8.37462297208197 +306000 ekin = 1.47392866559851 | erot = 2.27453104047969 | epot = -12.1230826782598 | etot = -8.37462297218158 +307000 ekin = 1.39050823398847 | erot = 2.16376504506994 | epot = -11.9288962509223 | etot = -8.37462297186389 +308000 ekin = 1.2896152298086 | erot = 2.03977667258498 | epot = -11.7040148706656 | etot = -8.37462296827207 +309000 ekin = 1.05782937494292 | erot = 1.83361716571104 | epot = -11.2660695010602 | etot = -8.37462296040623 +310000 ekin = 1.14450415447965 | erot = 1.58483272602664 | epot = -11.1039598386832 | etot = -8.37462295817687 +311000 ekin = 1.41922601312442 | erot = 1.45460499880715 | epot = -11.2484540448415 | etot = -8.37462303290993 +312000 ekin = 1.45261330232121 | erot = 1.37611906651637 | epot = -11.2033554015513 | etot = -8.37462303271372 +313000 ekin = 1.4788437717408 | erot = 1.31854286229449 | epot = -11.1720096664207 | etot = -8.37462303238537 +314000 ekin = 1.49756299811591 | erot = 1.28320357876867 | epot = -11.1553896088943 | etot = -8.37462303200971 +315000 ekin = 1.51332559187995 | erot = 1.27043025389279 | epot = -11.158378877496 | etot = -8.37462303172327 +316000 ekin = 1.53080061118026 | erot = 1.27925593275691 | epot = -11.1846795755419 | etot = -8.37462303160469 +317000 ekin = 1.55378721590892 | erot = 1.30719554367425 | epot = -11.2356057912727 | etot = -8.37462303168955 +318000 ekin = 1.58370434541109 | erot = 1.34913652060297 | epot = -11.3074638985371 | etot = -8.374623032523 +319000 ekin = 1.61943484148295 | erot = 1.39801478359137 | epot = -11.3920726581918 | etot = -8.37462303311752 +320000 ekin = 1.65864783760583 | erot = 1.44696670458938 | epot = -11.4802375759962 | etot = -8.37462303380101 +321000 ekin = 1.6976698384742 | erot = 1.48920524278932 | epot = -11.561498115728 | etot = -8.37462303446449 +322000 ekin = 1.73222385846161 | erot = 1.51888544570603 | epot = -11.6257323391493 | etot = -8.37462303498166 +323000 ekin = 1.75834700852462 | erot = 1.53202956630704 | epot = -11.6649996100703 | etot = -8.37462303523864 +324000 ekin = 1.77324650046493 | erot = 1.52732597029455 | epot = -11.6751955059278 | etot = -8.37462303516831 +325000 ekin = 1.77583924217148 | erot = 1.50655389358397 | epot = -11.6570161705558 | etot = -8.37462303480038 +326000 ekin = 1.76682929377058 | erot = 1.47436928283883 | epot = -11.6158216107578 | etot = -8.37462303414843 +327000 ekin = 1.74834602231326 | erot = 1.43794367202746 | epot = -11.5609127277015 | etot = -8.37462303336073 +328000 ekin = 1.72331109821437 | erot = 1.40578615079726 | epot = -11.5037202815796 | etot = -8.37462303256798 +329000 ekin = 1.69488797673583 | erot = 1.38635580023373 | epot = -11.4558668088469 | etot = -8.3746230318773 +330000 ekin = 1.6656651333496 | erot = 1.38702252391951 | epot = -11.4273106886518 | etot = -8.37462303138264 +331000 ekin = 1.63732185166402 | erot = 1.41331220646683 | epot = -11.4252570892371 | etot = -8.37462303110628 +332000 ekin = 1.61073968004208 | erot = 1.46826665363504 | epot = -11.453629364734 | etot = -8.37462303105687 +333000 ekin = 1.58605232106696 | erot = 1.5522055904313 | epot = -11.5128809427321 | etot = -8.37462303123381 +334000 ekin = 1.5628441592252 | erot = 1.66255678080433 | epot = -11.6000239716202 | etot = -8.3746230315907 +335000 ekin = 1.54014240613999 | erot = 1.79443783502711 | epot = -11.7092032732483 | etot = -8.37462303208118 +336000 ekin = 1.51670455216779 | erot = 1.94117931563194 | epot = -11.8325069004488 | etot = -8.37462303264909 +337000 ekin = 1.49128277555691 | erot = 2.0949241434516 | epot = -11.9608299522436 | etot = -8.37462303323505 +338000 ekin = 1.46282625483174 | erot = 2.24735936520808 | epot = -12.084808653823 | etot = -8.37462303378314 +339000 ekin = 1.43063896798429 | erot = 2.39044100153282 | epot = -12.1957030037644 | etot = -8.37462303424733 +340000 ekin = 1.39448012484134 | erot = 2.51702660358864 | epot = -12.2861297630257 | etot = -8.37462303459572 +341000 ekin = 1.35460313822342 | erot = 2.62135284037302 | epot = -12.3505790134079 | etot = -8.37462303481151 +342000 ekin = 1.31173936863123 | erot = 2.69933546749565 | epot = -12.3856978710171 | etot = -8.37462303489026 +343000 ekin = 1.26704159860301 | erot = 2.74871044551612 | epot = -12.390375078955 | etot = -8.3746230348359 +344000 ekin = 1.2220065450956 | erot = 2.76906107654435 | epot = -12.3656906562953 | etot = -8.37462303465534 +345000 ekin = 1.17839357225762 | erot = 2.76177689465409 | epot = -12.314793501269 | etot = -8.37462303435724 +346000 ekin = 1.13814730560366 | erot = 2.72996678569744 | epot = -12.2427371252546 | etot = -8.37462303395354 +347000 ekin = 1.10331757839189 | erot = 2.67831421953866 | epot = -12.1562548313937 | etot = -8.37462303346319 +348000 ekin = 1.07595787263701 | erot = 2.61283600667575 | epot = -12.0634169122301 | etot = -8.37462303291736 +349000 ekin = 1.0579814719175 | erot = 2.54050407789345 | epot = -11.9731085821719 | etot = -8.37462303236099 +350000 ekin = 1.05096760963783 | erot = 2.46871550807927 | epot = -11.8943061495681 | etot = -8.37462303185096 +351000 ekin = 1.05593437429287 | erot = 2.40463774697948 | epot = -11.8351951527201 | etot = -8.3746230314477 +352000 ekin = 1.07311971186445 | erot = 2.35449555191596 | epot = -11.8022382949869 | etot = -8.3746230312065 +353000 ekin = 1.10182415540729 | erot = 2.32288867128129 | epot = -11.7993358578563 | etot = -8.37462303116775 +354000 ekin = 1.1403630046458 | erot = 2.31223409502276 | epot = -11.8272201310181 | etot = -8.37462303134955 +355000 ekin = 1.18615564007747 | erot = 2.32242185961901 | epot = -11.8832005314386 | etot = -8.37462303174213 +356000 ekin = 1.23595386569768 | erot = 2.35076326964089 | epot = -11.9613401676441 | etot = -8.37462303230557 +357000 ekin = 1.28618457758527 | erot = 2.39228504524844 | epot = -12.0530926558067 | etot = -8.37462303297295 +358000 ekin = 1.33335672483922 | erot = 2.44036693764112 | epot = -12.1483466961405 | etot = -8.37462303366018 +359000 ekin = 1.37446611423394 | erot = 2.48763760748888 | epot = -12.2367267560032 | etot = -8.37462303428037 +360000 ekin = 1.4073369853998 | erot = 2.52696891747068 | epot = -12.3089289376288 | etot = -8.3746230347583 +361000 ekin = 1.43085230116985 | erot = 2.55266032656752 | epot = -12.3581356626684 | etot = -8.37462303493106 +362000 ekin = 1.44498023419411 | erot = 2.5616119244846 | epot = -12.3812151936916 | etot = -8.37462303501293 +363000 ekin = 1.45080808015357 | erot = 2.55177253019121 | epot = -12.3772036452511 | etot = -8.37462303490632 +364000 ekin = 1.4504698206984 | erot = 2.52283864584446 | epot = -12.3479315011825 | etot = -8.3746230346396 +365000 ekin = 1.44693366151922 | erot = 2.47609933176865 | epot = -12.2976560275504 | etot = -8.37462303426257 +366000 ekin = 1.44366094467937 | erot = 2.41401126337839 | epot = -12.232295241894 | etot = -8.37462303383623 +367000 ekin = 1.44416618229089 | erot = 2.33969773429917 | epot = -12.158486950013 | etot = -8.37462303342294 +368000 ekin = 1.45154164411989 | erot = 2.25648465085276 | epot = -12.0826493280459 | etot = -8.37462303307324 +369000 ekin = 1.46802482610957 | erot = 2.16757470030039 | epot = -12.0102225592264 | etot = -8.3746230328164 +370000 ekin = 1.4946848415784 | erot = 2.07591739973278 | epot = -11.9452252739691 | etot = -8.3746230326579 +371000 ekin = 1.53128479293964 | erot = 1.9842652262904 | epot = -11.8901730518131 | etot = -8.37462303258308 +372000 ekin = 1.57634160155475 | erot = 1.89533626064742 | epot = -11.8463008947684 | etot = -8.37462303256626 +373000 ekin = 1.62736107596568 | erot = 1.81196417168995 | epot = -11.8139482802383 | etot = -8.37462303258269 +374000 ekin = 1.68119274504092 | erot = 1.73713269144262 | epot = -11.7929484690964 | etot = -8.37462303261285 +375000 ekin = 1.73444043052779 | erot = 1.67385884334812 | epot = -11.7829223065189 | etot = -8.37462303264297 +376000 ekin = 1.78387586143861 | erot = 1.62497473906467 | epot = -11.7834736331725 | etot = -8.37462303266922 +377000 ekin = 1.8264818609183 | erot = 1.59275354369276 | epot = -11.7938584374893 | etot = -8.37462303287821 +378000 ekin = 1.85889028460699 | erot = 1.57838589666717 | epot = -11.8118992141847 | etot = -8.37462303291055 +379000 ekin = 1.87974734421288 | erot = 1.58231910072895 | epot = -11.8366894778896 | etot = -8.37462303294772 +380000 ekin = 1.88876618247863 | erot = 1.60397852042879 | epot = -11.867367735925 | etot = -8.37462303301755 +381000 ekin = 1.88634387025526 | erot = 1.64162253507708 | epot = -11.9025894384705 | etot = -8.3746230331382 +382000 ekin = 1.87329602399917 | erot = 1.69239968364358 | epot = -11.9403187409501 | etot = -8.37462303330739 +383000 ekin = 1.85067766912035 | erot = 1.75260724974017 | epot = -11.9779079523639 | etot = -8.37462303350337 +384000 ekin = 1.81972884480726 | erot = 1.81808771261089 | epot = -12.0124395911108 | etot = -8.37462303369263 +385000 ekin = 1.78192764777005 | erot = 1.88463133786802 | epot = -12.0411820195034 | etot = -8.37462303386534 +386000 ekin = 1.73896117301569 | erot = 1.94830024178261 | epot = -12.061884448782 | etot = -8.37462303398369 +387000 ekin = 1.69261703956642 | erot = 2.00550933075481 | epot = -12.0727494044588 | etot = -8.37462303413753 +388000 ekin = 1.64442362565048 | erot = 2.05290262288317 | epot = -12.0719492828242 | etot = -8.37462303429059 +389000 ekin = 1.59562809726325 | erot = 2.08769097010279 | epot = -12.0579421017207 | etot = -8.37462303435467 +390000 ekin = 1.54727258078821 | erot = 2.10804034822076 | epot = -12.0299359634157 | etot = -8.37462303440669 +391000 ekin = 1.500426686893 | erot = 2.11301685840315 | epot = -11.9880665795767 | etot = -8.37462303428053 +392000 ekin = 1.45669956782719 | erot = 2.10352612084123 | epot = -11.934848722606 | etot = -8.37462303393755 +393000 ekin = 1.41857599109124 | erot = 2.08263213471655 | epot = -11.8758311592018 | etot = -8.37462303339403 +394000 ekin = 1.38932612627926 | erot = 2.05528425943725 | epot = -11.8192334184644 | etot = -8.37462303274791 +395000 ekin = 1.37246101478471 | erot = 2.0273931942745 | epot = -11.7744772412175 | etot = -8.37462303215831 +396000 ekin = 1.37078907987893 | erot = 2.00445159240829 | epot = -11.7498637040834 | etot = -8.37462303179614 +397000 ekin = 1.38538853999881 | erot = 1.99011302537741 | epot = -11.7501245971575 | etot = -8.37462303178123 +398000 ekin = 1.4149053116158 | erot = 1.98519641778469 | epot = -11.7747247615385 | etot = -8.37462303213797 +399000 ekin = 1.45547085036172 | erot = 1.98743025594808 | epot = -11.8175241391037 | etot = -8.37462303279393 +400000 ekin = 1.50126526406456 | erot = 1.99196444869353 | epot = -11.8678527463702 | etot = -8.37462303361212 +401000 ekin = 1.54549713891325 | erot = 1.99242148352504 | epot = -11.9125416568747 | etot = -8.37462303443636 +402000 ekin = 1.58148802753225 | erot = 1.98217540610689 | epot = -11.9382864687602 | etot = -8.37462303512109 +403000 ekin = 1.60364407572636 | erot = 1.95563446459617 | epot = -11.9339015758631 | etot = -8.3746230355406 +404000 ekin = 1.6082371823126 | erot = 1.90940860689276 | epot = -11.892268824805 | etot = -8.37462303559961 +405000 ekin = 1.59393186875248 | erot = 1.84321418438886 | epot = -11.8117690883987 | etot = -8.37462303525732 +406000 ekin = 1.56197926550313 | erot = 1.76026394072503 | epot = -11.696866240784 | etot = -8.37462303455581 +407000 ekin = 1.51595319782147 | erot = 1.66689496115735 | epot = -11.5574711925993 | etot = -8.37462303362048 +408000 ekin = 1.46103089398893 | erot = 1.57144700034909 | epot = -11.4071009269586 | etot = -8.37462303262061 +409000 ekin = 1.40302353808045 | erot = 1.48274963105546 | epot = -11.2603962008488 | etot = -8.37462303171285 +410000 ekin = 1.34747963365107 | erot = 1.40871679572804 | epot = -11.1308194603699 | etot = -8.37462303099076 +411000 ekin = 1.24142842922053 | erot = 1.36765891029395 | epot = -10.9837103545531 | etot = -8.37462301503866 +412000 ekin = 1.07606206464602 | erot = 1.44463891809268 | epot = -10.8953239884568 | etot = -8.37462300571809 +413000 ekin = 1.04694922469337 | erot = 1.5110260061357 | epot = -10.9325982588148 | etot = -8.3746230279857 +414000 ekin = 1.03606467090053 | erot = 1.52895884328951 | epot = -10.9396465423127 | etot = -8.37462302812265 +415000 ekin = 1.03698178421644 | erot = 1.56970634086251 | epot = -10.9813111534857 | etot = -8.37462302840673 +416000 ekin = 1.04842794421315 | erot = 1.63005774223267 | epot = -11.0531087152535 | etot = -8.37462302880764 +417000 ekin = 1.06841333535245 | erot = 1.70571770479165 | epot = -11.1487540694376 | etot = -8.37462302929345 +418000 ekin = 1.0944470100467 | erot = 1.79158405306303 | epot = -11.2606540929472 | etot = -8.37462302983752 +419000 ekin = 1.12371544112636 | erot = 1.88200392342451 | epot = -11.3803423949661 | etot = -8.37462303041528 +420000 ekin = 1.15322596863313 | erot = 1.9710395694794 | epot = -11.498888569108 | etot = -8.37462303099545 +421000 ekin = 1.17996638669817 | erot = 2.05281125535677 | epot = -11.6074006735849 | etot = -8.37462303152993 +422000 ekin = 1.20115062980762 | erot = 2.12197272518036 | epot = -11.6977463869409 | etot = -8.37462303195293 +423000 ekin = 1.2145687934241 | erot = 2.17429924607344 | epot = -11.7634910716948 | etot = -8.37462303219724 +424000 ekin = 1.21895541018511 | erot = 2.20725430505659 | epot = -11.8008327474639 | etot = -8.37462303222225 +425000 ekin = 1.21420953470501 | erot = 2.22030001431169 | epot = -11.8091325810581 | etot = -8.37462303204139 +426000 ekin = 1.20134505265621 | erot = 2.21476142815237 | epot = -11.7907295125147 | etot = -8.3746230317061 +427000 ekin = 1.18219319315261 | erot = 2.19340434237043 | epot = -11.7502205668128 | etot = -8.37462303128977 +428000 ekin = 1.15899921940807 | erot = 2.15981652250199 | epot = -11.6934387727675 | etot = -8.37462303085739 +429000 ekin = 1.13415683500719 | erot = 2.11790831243447 | epot = -11.6266881762577 | etot = -8.37462302881602 +430000 ekin = 1.11403963820914 | erot = 2.07460238347597 | epot = -11.5632650504451 | etot = -8.37462302876001 +431000 ekin = 1.10124843427921 | erot = 2.03325324116416 | epot = -11.5091247042108 | etot = -8.37462302876746 +432000 ekin = 1.09509673682045 | erot = 1.99414694703891 | epot = -11.4638667126951 | etot = -8.37462302883571 +433000 ekin = 1.09463609314644 | erot = 1.95711348582559 | epot = -11.4263726079153 | etot = -8.3746230289433 +434000 ekin = 1.09809472012996 | erot = 1.92111283570137 | epot = -11.3938305852117 | etot = -8.37462302938034 +435000 ekin = 1.10341624338861 | erot = 1.88492142830579 | epot = -11.3629607010994 | etot = -8.37462302940498 +436000 ekin = 1.11020757162892 | erot = 1.84854231976133 | epot = -11.3333729208394 | etot = -8.37462302944915 +437000 ekin = 1.11803889537834 | erot = 1.81186902511391 | epot = -11.3045309500004 | etot = -8.37462302950811 +438000 ekin = 1.12642172160336 | erot = 1.77470718112056 | epot = -11.2757519322974 | etot = -8.37462302957345 +439000 ekin = 1.13485148153982 | erot = 1.73686282079598 | epot = -11.2463373319689 | etot = -8.37462302963315 +440000 ekin = 1.14287335820677 | erot = 1.6982607950729 | epot = -11.2157571829518 | etot = -8.37462302967209 +441000 ekin = 1.15016795453108 | erot = 1.65908318343076 | epot = -11.1838741676317 | etot = -8.37462302966984 +442000 ekin = 1.15664284201572 | erot = 1.61992313518224 | epot = -11.1511890068215 | etot = -8.37462302962353 +443000 ekin = 1.16253418069083 | erot = 1.58179210099427 | epot = -11.1189493112074 | etot = -8.37462302952227 +444000 ekin = 1.16846798531313 | erot = 1.54614466613206 | epot = -11.0892356808142 | etot = -8.37462302936903 +445000 ekin = 1.17546820346648 | erot = 1.51479732960813 | epot = -11.0648885622537 | etot = -8.37462302917911 +446000 ekin = 1.18488743024697 | erot = 1.48973802087996 | epot = -11.0492484801072 | etot = -8.37462302898023 +447000 ekin = 1.19824347153636 | erot = 1.4728428998025 | epot = -11.0457094001486 | etot = -8.37462302880978 +448000 ekin = 1.21696535091544 | erot = 1.46554765995196 | epot = -11.0571360395779 | etot = -8.37462302871048 +449000 ekin = 1.24207954598539 | erot = 1.46851271093431 | epot = -11.0852152856395 | etot = -8.37462302871984 +450000 ekin = 1.27389445230343 | erot = 1.48136016741854 | epot = -11.1298776485921 | etot = -8.37462302887016 +451000 ekin = 1.31179903842818 | erot = 1.50255470267311 | epot = -11.1889767701115 | etot = -8.37462302901019 +452000 ekin = 1.35460859520422 | erot = 1.52989164326772 | epot = -11.2591232679044 | etot = -8.37462302943242 +453000 ekin = 1.39989469250132 | erot = 1.55983588432389 | epot = -11.3343536067643 | etot = -8.37462302993904 +454000 ekin = 1.44437957549653 | erot = 1.58822152329642 | epot = -11.4072241292509 | etot = -8.37462303045796 +455000 ekin = 1.48456015878253 | erot = 1.61103616004163 | epot = -11.470219349728 | etot = -8.37462303090384 +456000 ekin = 1.51733329615388 | erot = 1.62510652435232 | epot = -11.5170628516965 | etot = -8.37462303119029 +457000 ekin = 1.54029245797727 | erot = 1.62854015385607 | epot = -11.5434556431081 | etot = -8.37462303127478 +458000 ekin = 1.55209787062893 | erot = 1.62122255615467 | epot = -11.5479434578297 | etot = -8.37462303104612 +459000 ekin = 1.55414659187908 | erot = 1.60571991112906 | epot = -11.5344895335906 | etot = -8.3746230305825 +460000 ekin = 1.54960099436993 | erot = 1.58640018749931 | epot = -11.5106242118358 | etot = -8.37462302996659 +461000 ekin = 1.54273124225058 | erot = 1.56872252266522 | epot = -11.4860767942407 | etot = -8.37462302932495 +462000 ekin = 1.53795589449209 | erot = 1.55825929919719 | epot = -11.4708382224939 | etot = -8.37462302880462 +463000 ekin = 1.53875903308017 | erot = 1.55959299575885 | epot = -11.4729750573655 | etot = -8.37462302852646 +464000 ekin = 1.54682029511825 | erot = 1.57534186894967 | epot = -11.4967851926235 | etot = -8.37462302855557 +465000 ekin = 1.56162946502409 | erot = 1.60564212072992 | epot = -11.5418946146263 | etot = -8.37462302887232 +466000 ekin = 1.58070265304198 | erot = 1.64822662156059 | epot = -11.6035523039855 | etot = -8.37462302938297 +467000 ekin = 1.60035208027159 | erot = 1.69905719078914 | epot = -11.6740323010087 | etot = -8.37462302994799 +468000 ekin = 1.61673623107193 | erot = 1.75335443246648 | epot = -11.7447136939685 | etot = -8.37462303043008 +469000 ekin = 1.62683085006995 | erot = 1.80670922025537 | epot = -11.8081631010546 | etot = -8.37462303072931 +470000 ekin = 1.62907239972644 | erot = 1.8559658402397 | epot = -11.859661270774 | etot = -8.37462303080784 +471000 ekin = 1.62354687373205 | erot = 1.89966129170666 | epot = -11.8978311961309 | etot = -8.37462303069216 +472000 ekin = 1.61170510379534 | erot = 1.93800410340994 | epot = -11.924332237645 | etot = -8.37462303043972 +473000 ekin = 1.59590324451053 | erot = 1.97246730641883 | epot = -11.9429935810557 | etot = -8.3746230301263 +474000 ekin = 1.57886523181425 | erot = 2.00526149881272 | epot = -11.9587497604451 | etot = -8.37462302981809 +475000 ekin = 1.56312071579209 | erot = 2.03882982960113 | epot = -11.9765735749591 | etot = -8.3746230295659 +476000 ekin = 1.55063074695432 | erot = 2.07545668636699 | epot = -12.0007104627111 | etot = -8.37462302938983 +477000 ekin = 1.54263588411163 | erot = 2.11704231171848 | epot = -12.0343012251317 | etot = -8.37462302930159 +478000 ekin = 1.53956151542339 | erot = 2.16493101564523 | epot = -12.0791155603743 | etot = -8.37462302930564 +479000 ekin = 1.54104337298282 | erot = 2.21977101926569 | epot = -12.1354374216528 | etot = -8.37462302940429 +480000 ekin = 1.546009760973 | erot = 2.28138261399161 | epot = -12.2020154045604 | etot = -8.37462302959578 +481000 ekin = 1.55280606025074 | erot = 2.34867771787686 | epot = -12.2761068079942 | etot = -8.37462302986658 +482000 ekin = 1.55937339635063 | erot = 2.41971772769978 | epot = -12.3537141542343 | etot = -8.37462303018394 +483000 ekin = 1.56350104453064 | erot = 2.49198464321598 | epot = -12.4301087182424 | etot = -8.37462303049574 +484000 ekin = 1.56314467772891 | erot = 2.56280026279411 | epot = -12.5005679712712 | etot = -8.37462303074813 +485000 ekin = 1.55677099189746 | erot = 2.62990187864032 | epot = -12.5612959014211 | etot = -8.37462303088329 +486000 ekin = 1.54362230241928 | erot = 2.69196691950622 | epot = -12.6102122528177 | etot = -8.37462303089216 +487000 ekin = 1.52381043792147 | erot = 2.74866369544547 | epot = -12.6470971641652 | etot = -8.37462303079828 +488000 ekin = 1.49822858844546 | erot = 2.8004132279429 | epot = -12.6732648470389 | etot = -8.37462303065053 +489000 ekin = 1.46832177711314 | erot = 2.84792010719542 | epot = -12.6908649148109 | etot = -8.37462303050238 +490000 ekin = 1.43580907601253 | erot = 2.89167668868852 | epot = -12.702108795094 | etot = -8.37462303039295 +491000 ekin = 1.4024462649876 | erot = 2.93162068131834 | epot = -12.7086899766444 | etot = -8.37462303033848 +492000 ekin = 1.36987596423633 | erot = 2.96703118869674 | epot = -12.7115301832664 | etot = -8.37462303033337 +493000 ekin = 1.33956200675841 | erot = 2.99664446240428 | epot = -12.7108294995239 | etot = -8.37462303036122 +494000 ekin = 1.31276816321137 | erot = 3.0188980455283 | epot = -12.7062892391461 | etot = -8.37462303040639 +495000 ekin = 1.29052832589742 | erot = 3.03218505525729 | epot = -12.6973364116178 | etot = -8.37462303046307 +496000 ekin = 1.27356858864304 | erot = 3.03502298578847 | epot = -12.6832146049698 | etot = -8.37462303053831 +497000 ekin = 1.26217859738771 | erot = 3.02610963124414 | epot = -12.6629112592754 | etot = -8.37462303064359 +498000 ekin = 1.25609176092199 | erot = 3.00437387243302 | epot = -12.6350886640761 | etot = -8.37462303072111 +499000 ekin = 1.25448433543904 | erot = 2.96925958210228 | epot = -12.5983669484037 | etot = -8.37462303086234 +500000 ekin = 1.25592311954784 | erot = 2.92052794168892 | epot = -12.5510740922098 | etot = -8.37462303097309 +501000 ekin = 1.25866262015633 | erot = 2.85877857413965 | epot = -12.4920642252969 | etot = -8.37462303100093 +502000 ekin = 1.26101030104304 | erot = 2.78589367848072 | epot = -12.421527010429 | etot = -8.37462303090524 +503000 ekin = 1.26168224098459 | erot = 2.70525686266326 | epot = -12.3415621343214 | etot = -8.37462303067356 +504000 ekin = 1.2600687527343 | erot = 2.62162663922347 | epot = -12.2563184222917 | etot = -8.37462303033394 +505000 ekin = 1.25635230634784 | erot = 2.54066101851092 | epot = -12.1716363547773 | etot = -8.3746230299186 +506000 ekin = 1.25147361583878 | erot = 2.46829686832302 | epot = -12.0943935136549 | etot = -8.37462302949308 +507000 ekin = 1.24695832252944 | erot = 2.40991559866175 | epot = -12.03149695032 | etot = -8.37462302912881 +508000 ekin = 1.24460011262455 | erot = 2.36947588934127 | epot = -11.9886990309749 | etot = -8.37462302900906 +509000 ekin = 1.24584437165595 | erot = 2.34837731731007 | epot = -11.9688447179601 | etot = -8.37462302899406 +510000 ekin = 1.2517204112405 | erot = 2.34550382347298 | epot = -11.9718472639398 | etot = -8.37462302922633 +511000 ekin = 1.26248317251299 | erot = 2.35680066397777 | epot = -11.9939068662003 | etot = -8.37462302970952 +512000 ekin = 1.27739486770651 | erot = 2.37529788848864 | epot = -12.0273157865898 | etot = -8.3746230303947 +513000 ekin = 1.29481021505335 | erot = 2.39185405428688 | epot = -12.0612873005158 | etot = -8.37462303117561 +514000 ekin = 1.31250889880663 | erot = 2.39651406028005 | epot = -12.0836459909827 | etot = -8.37462303189606 +515000 ekin = 1.3282505258172 | erot = 2.38037057727134 | epot = -12.0832441354637 | etot = -8.37462303237514 +516000 ekin = 1.34045831429047 | erot = 2.3376026799616 | epot = -12.0526840267099 | etot = -8.37462303245782 +517000 ekin = 1.34883924084139 | erot = 2.26713155446507 | epot = -11.9905938273839 | etot = -8.37462303207746 +518000 ekin = 1.35468550683532 | erot = 2.1732612700939 | epot = -11.9025698082252 | etot = -8.37462303129602 +519000 ekin = 1.36067339623777 | erot = 2.06494828518385 | epot = -11.8002447117104 | etot = -8.37462303028879 +520000 ekin = 1.37018582822041 | erot = 1.95390329839677 | epot = -11.6987121558955 | etot = -8.3746230292783 +521000 ekin = 1.38639579379635 | erot = 1.85221057844755 | epot = -11.6132294007042 | etot = -8.37462302846028 +522000 ekin = 1.41141432489743 | erot = 1.77022445537223 | epot = -11.556261808228 | etot = -8.37462302795837 +523000 ekin = 1.44572356452415 | erot = 1.71520045873996 | epot = -11.5355470510809 | etot = -8.37462302781681 +524000 ekin = 1.48798145408556 | erot = 1.69073008320913 | epot = -11.5533345653098 | etot = -8.37462302801515 +525000 ekin = 1.53517683780364 | erot = 1.69680296066522 | epot = -11.6066028269625 | etot = -8.37462302849367 +526000 ekin = 1.58304900117776 | erot = 1.73025509478009 | epot = -11.6879271251317 | etot = -8.37462302917388 +527000 ekin = 1.62665879647842 | erot = 1.78540941266435 | epot = -11.7866912391139 | etot = -8.37462302997112 +528000 ekin = 1.66100783107272 | erot = 1.85480654805457 | epot = -11.8904374099264 | etot = -8.37462303079917 +529000 ekin = 1.68163863411252 | erot = 1.93001159415133 | epot = -11.986273259831 | etot = -8.37462303156715 +530000 ekin = 1.68518623025763 | erot = 2.00252460867122 | epot = -12.0623338711093 | etot = -8.37462303218049 +531000 ekin = 1.66986059684322 | erot = 2.06478669657164 | epot = -12.1092703259641 | etot = -8.37462303254921 +532000 ekin = 1.63581226894962 | erot = 2.11116679185565 | epot = -12.1216020934158 | etot = -8.37462303261058 +533000 ekin = 1.58529617176643 | erot = 2.13870511839619 | epot = -12.098624322515 | etot = -8.37462303235236 +534000 ekin = 1.5225456409459 | erot = 2.14737698823518 | epot = -12.0445456610046 | etot = -8.37462303182352 +535000 ekin = 1.45332420575898 | erot = 2.13977370494377 | epot = -11.9677209418254 | etot = -8.37462303112265 +536000 ekin = 1.38421691010833 | erot = 2.12031314070643 | epot = -11.8791530811833 | etot = -8.3746230303685 +537000 ekin = 1.32180342898888 | erot = 2.09425520394361 | epot = -11.7906816626022 | etot = -8.3746230296697 +538000 ekin = 1.27187743419507 | erot = 2.06681107588574 | epot = -11.713311539185 | etot = -8.37462302910418 +539000 ekin = 1.23883846278406 | erot = 2.04251647932952 | epot = -11.6559779708291 | etot = -8.37462302871551 +540000 ekin = 1.22531302702205 | erot = 2.02488499741709 | epot = -11.6248210529601 | etot = -8.37462302852096 +541000 ekin = 1.23199882289896 | erot = 2.01625749303218 | epot = -11.6228793444531 | etot = -8.37462302852198 +542000 ekin = 1.25769219449867 | erot = 2.01774880493445 | epot = -11.6500640281429 | etot = -8.37462302870979 +543000 ekin = 1.29945731405898 | erot = 2.02924170400448 | epot = -11.7033220471294 | etot = -8.37462302906594 +544000 ekin = 1.35291512120938 | erot = 2.04944893324945 | epot = -11.7769870840134 | etot = -8.37462302955459 +545000 ekin = 1.41265384121013 | erot = 2.07611668221351 | epot = -11.8633935535405 | etot = -8.37462303011689 +546000 ekin = 1.47277167574226 | erot = 2.10644216878695 | epot = -11.9538368751978 | etot = -8.37462303066857 +547000 ekin = 1.52754093318812 | erot = 2.1377046882704 | epot = -12.0398686525721 | etot = -8.37462303111358 +548000 ekin = 1.57213155238435 | erot = 2.16798237174586 | epot = -12.1147369554979 | etot = -8.3746230313677 +549000 ekin = 1.60327488859358 | erot = 2.19671767494249 | epot = -12.1746155949228 | etot = -8.37462303138678 +550000 ekin = 1.61972434377051 | erot = 2.22489244331976 | epot = -12.2192398182714 | etot = -8.37462303118114 +551000 ekin = 1.62240013871266 | erot = 2.25470593134778 | epot = -12.2517291008734 | etot = -8.37462303081292 +552000 ekin = 1.61417495563575 | erot = 2.28884205645968 | epot = -12.2776400424743 | etot = -8.37462303037886 +553000 ekin = 1.59932782093367 | erot = 2.32954987376782 | epot = -12.3035007246893 | etot = -8.37462302998778 +554000 ekin = 1.58274599068694 | erot = 2.37778817612377 | epot = -12.335157196551 | etot = -8.37462302974027 +555000 ekin = 1.56899856387336 | erot = 2.43263226771025 | epot = -12.3762538612928 | etot = -8.37462302970921 +556000 ekin = 1.56145041160178 | erot = 2.49106505510944 | epot = -12.4271384966351 | etot = -8.37462302992391 +557000 ekin = 1.56197837221472 | erot = 2.54829507222914 | epot = -12.4848964746666 | etot = -8.37462303022272 +558000 ekin = 1.57029216554694 | erot = 2.59810209181726 | epot = -12.5430172882317 | etot = -8.37462303086749 +559000 ekin = 1.58339818323854 | erot = 2.63367391510857 | epot = -12.5916951298834 | etot = -8.37462303153627 +560000 ekin = 1.5971277048411 | erot = 2.64904697988052 | epot = -12.6207977168329 | etot = -8.37462303211133 +561000 ekin = 1.60698123346032 | erot = 2.6400968389395 | epot = -12.6217011048881 | etot = -8.37462303248833 +562000 ekin = 1.60896027784962 | erot = 2.6053270012035 | epot = -12.5889103116457 | etot = -8.37462303259261 +563000 ekin = 1.60023696635641 | erot = 2.54649193869282 | epot = -12.5213519373678 | etot = -8.37462303231855 +564000 ekin = 1.57955774679436 | erot = 2.46891092806133 | epot = -12.4230917066839 | etot = -8.37462303182822 +565000 ekin = 1.54734561568422 | erot = 2.38031455632197 | epot = -12.3022832031139 | etot = -8.37462303110775 +566000 ekin = 1.50554468555614 | erot = 2.29049479450585 | epot = -12.170662510309 | etot = -8.37462303024699 +567000 ekin = 1.45732250665802 | erot = 2.21025028826866 | epot = -12.0421958242756 | etot = -8.37462302934893 +568000 ekin = 1.40671207380869 | erot = 2.15003703754034 | epot = -11.9313721399072 | etot = -8.37462302855815 +569000 ekin = 1.35794157948555 | erot = 2.11775595088059 | epot = -11.8503205583542 | etot = -8.37462302798802 +570000 ekin = 1.31523212118133 | erot = 2.11799693944399 | epot = -11.8078520883715 | etot = -8.37462302774614 +571000 ekin = 1.28243871603171 | erot = 2.15081941194262 | epot = -11.8078811559362 | etot = -8.37462302796181 +572000 ekin = 1.26220633016967 | erot = 2.21027034250997 | epot = -11.8470997013693 | etot = -8.37462302868969 +573000 ekin = 1.25525341532478 | erot = 2.28456705416222 | epot = -11.9144434992767 | etot = -8.37462302978965 +574000 ekin = 1.26030251431118 | erot = 2.35813787036682 | epot = -11.9930634156596 | etot = -8.37462303098163 +575000 ekin = 1.2747321562012 | erot = 2.41511328226935 | epot = -12.0644684704057 | etot = -8.37462303193517 +576000 ekin = 1.29562562243032 | erot = 2.44294920216243 | epot = -12.1131978570819 | etot = -8.37462303248916 +577000 ekin = 1.32065634429477 | erot = 2.43438586779435 | epot = -12.1296652446647 | etot = -8.3746230325756 +578000 ekin = 1.34847271373188 | erot = 2.3880449856766 | epot = -12.1111407316826 | etot = -8.3746230322741 +579000 ekin = 1.37859640729612 | erot = 2.30759327887891 | epot = -12.0608127179027 | etot = -8.37462303172765 +580000 ekin = 1.41115339285065 | erot = 2.2001618841045 | epot = -11.9859383079095 | etot = -8.37462303095433 +581000 ekin = 1.44674776514281 | erot = 2.07475133366466 | epot = -11.8961221291487 | etot = -8.37462303034121 +582000 ekin = 1.48514821809916 | erot = 1.94050793883156 | epot = -11.8002791867221 | etot = -8.37462302979136 +583000 ekin = 1.52576266955382 | erot = 1.80603709649357 | epot = -11.7064227953868 | etot = -8.37462302933942 +584000 ekin = 1.56772288057648 | erot = 1.67887072895879 | epot = -11.6212166385388 | etot = -8.37462302900352 +585000 ekin = 1.60990333959317 | erot = 1.56509115870017 | epot = -11.5496175270895 | etot = -8.37462302879619 +586000 ekin = 1.65096359832512 | erot = 1.46905708280604 | epot = -11.4946437098573 | etot = -8.37462302872612 +587000 ekin = 1.68940411635217 | erot = 1.39319741549691 | epot = -11.4572245606452 | etot = -8.37462302879607 +588000 ekin = 1.72364170526714 | erot = 1.33790137441485 | epot = -11.4361661086779 | etot = -8.37462302899591 +589000 ekin = 1.75212209152062 | erot = 1.3015875625827 | epot = -11.4283326833787 | etot = -8.37462302927535 +590000 ekin = 1.77348776906926 | erot = 1.28111987724175 | epot = -11.4292306759265 | etot = -8.37462302961545 +591000 ekin = 1.78679652584279 | erot = 1.2722838860136 | epot = -11.4337034417696 | etot = -8.37462302991325 +592000 ekin = 1.79174476962516 | erot = 1.27074179819159 | epot = -11.4371095979238 | etot = -8.37462303010703 +593000 ekin = 1.78882244319854 | erot = 1.27295060805378 | epot = -11.4363960813967 | etot = -8.37462303014437 +594000 ekin = 1.77931579000502 | erot = 1.2768275282958 | epot = -11.4307663483269 | etot = -8.37462303002605 +595000 ekin = 1.76511936072603 | erot = 1.2819604422043 | epot = -11.4217028327285 | etot = -8.37462302979817 +596000 ekin = 1.74839643260399 | erot = 1.28931412525948 | epot = -11.4123335873949 | etot = -8.37462302953148 +597000 ekin = 1.73114837530465 | erot = 1.30076368908395 | epot = -11.4065350936836 | etot = -8.37462302929503 +598000 ekin = 1.71482586358598 | erot = 1.31808503745678 | epot = -11.4075339301912 | etot = -8.37462302914843 +599000 ekin = 1.70035612856742 | erot = 1.3425649905677 | epot = -11.417544148202 | etot = -8.37462302906685 +600000 ekin = 1.68813838897309 | erot = 1.37518403997246 | epot = -11.4379454579907 | etot = -8.37462302904513 +601000 ekin = 1.67802155272642 | erot = 1.41656361608885 | epot = -11.4692081979379 | etot = -8.37462302912259 +602000 ekin = 1.66952241263303 | erot = 1.46664302735508 | epot = -11.5107884691508 | etot = -8.37462302916268 +603000 ekin = 1.66207455080855 | erot = 1.52486246591497 | epot = -11.5615600460151 | etot = -8.37462302929162 +604000 ekin = 1.6542927442501 | erot = 1.59090716727003 | epot = -11.6198229409115 | etot = -8.37462302939132 +605000 ekin = 1.64513458460873 | erot = 1.6645196317729 | epot = -11.68427724585 | etot = -8.37462302946837 +606000 ekin = 1.63397297141762 | erot = 1.74533329764818 | epot = -11.7539292986251 | etot = -8.37462302955928 +607000 ekin = 1.62046446185494 | erot = 1.83246852419231 | epot = -11.8275560158102 | etot = -8.37462302976293 +608000 ekin = 1.60415138614545 | erot = 1.92384516554779 | epot = -11.9026195817789 | etot = -8.37462303008567 +609000 ekin = 1.58416607276472 | erot = 2.01562004721176 | epot = -11.974409150686 | etot = -8.37462303070949 +610000 ekin = 1.55892234883736 | erot = 2.10126039812532 | epot = -12.0348057783656 | etot = -8.37462303140292 +611000 ekin = 1.52586403281539 | erot = 2.17351542350509 | epot = -12.0740024883685 | etot = -8.37462303204803 +612000 ekin = 1.4825279678083 | erot = 2.22604744671983 | epot = -12.0831984469278 | etot = -8.37462303239972 +613000 ekin = 1.42777710477443 | erot = 2.25549715887384 | epot = -12.057897295914 | etot = -8.37462303226575 +614000 ekin = 1.36284302675892 | erot = 2.26309761369493 | epot = -12.0005636720726 | etot = -8.3746230316187 +615000 ekin = 1.29166682111418 | erot = 2.25472033318116 | epot = -11.9210101849095 | etot = -8.37462303061415 +616000 ekin = 1.22033159945645 | erot = 2.23929049961803 | epot = -11.8342451285797 | etot = -8.3746230295052 +617000 ekin = 1.15585313012806 | erot = 2.22643765865191 | epot = -11.7569138173069 | etot = -8.37462302852692 +618000 ekin = 1.10482633868281 | erot = 2.22445549381317 | epot = -11.703904860323 | etot = -8.37462302782702 +619000 ekin = 1.07233800595233 | erot = 2.23915844398183 | epot = -11.686119477403 | etot = -8.37462302746885 +620000 ekin = 1.06133969547929 | erot = 2.27356598267652 | epot = -11.7095287055701 | etot = -8.37462302741426 +621000 ekin = 1.07250328125059 | erot = 2.3282764043955 | epot = -11.7754027132591 | etot = -8.37462302761301 +622000 ekin = 1.10448299243283 | erot = 2.40202886262695 | epot = -11.8811348830517 | etot = -8.37462302799193 +623000 ekin = 1.15443583438885 | erot = 2.49214268564757 | epot = -12.0212015485354 | etot = -8.37462302849902 +624000 ekin = 1.2185850449635 | erot = 2.59479979276571 | epot = -12.1880078668328 | etot = -8.37462302910356 +625000 ekin = 1.29260009291012 | erot = 2.70513041487662 | epot = -12.3723535376303 | etot = -8.37462302984353 +626000 ekin = 1.37166908699354 | erot = 2.81669294847368 | epot = -12.5629850662423 | etot = -8.37462303077506 +627000 ekin = 1.45036408324169 | erot = 2.92095656625447 | epot = -12.7459436813997 | etot = -8.37462303190359 +628000 ekin = 1.52265779656699 | erot = 3.00738157699049 | epot = -12.9046624066506 | etot = -8.37462303309307 +629000 ekin = 1.58251554244259 | erot = 3.06484099788408 | epot = -13.0219795743754 | etot = -8.37462303404871 +630000 ekin = 1.62514418880337 | erot = 3.08443014422475 | epot = -13.0841973674697 | etot = -8.37462303444157 +631000 ekin = 1.64954255052048 | erot = 3.06336922300758 | epot = -13.0875348072901 | etot = -8.37462303376204 +632000 ekin = 1.65761419155166 | erot = 3.00573585958576 | epot = -13.0379730841191 | etot = -8.37462303298165 +633000 ekin = 1.65174795094912 | erot = 2.91965232777674 | epot = -12.9460233106371 | etot = -8.37462303191122 +634000 ekin = 1.63566753659108 | erot = 2.81604656742636 | epot = -12.8263371348987 | etot = -8.37462303088127 +635000 ekin = 1.61303222685238 | erot = 2.70552755471528 | epot = -12.6931828116736 | etot = -8.37462303010594 +636000 ekin = 1.58646965557207 | erot = 2.59633719499181 | epot = -12.5574298801986 | etot = -8.37462302963469 +637000 ekin = 1.55730595137539 | erot = 2.49385627805374 | epot = -12.4257852588274 | etot = -8.37462302939823 +638000 ekin = 1.52584911626122 | erot = 2.40123459741471 | epot = -12.3017067429588 | etot = -8.37462302928287 +639000 ekin = 1.49192497641984 | erot = 2.32043250458043 | epot = -12.1869805101867 | etot = -8.37462302918644 +640000 ekin = 1.45541378442934 | erot = 2.25314232065171 | epot = -12.083179134123 | etot = -8.37462302904197 +641000 ekin = 1.4166491992725 | erot = 2.20135144254608 | epot = -11.9926236706418 | etot = -8.37462302882326 +642000 ekin = 1.37663135857252 | erot = 2.16751840710901 | epot = -11.9187727942197 | etot = -8.37462302853815 +643000 ekin = 1.33719601642867 | erot = 2.15436138730883 | epot = -11.8661804319178 | etot = -8.37462302818028 +644000 ekin = 1.30095460066298 | erot = 2.16433354914077 | epot = -11.839911177713 | etot = -8.37462302790927 +645000 ekin = 1.27009047740111 | erot = 2.19964354153021 | epot = -11.8443570466387 | etot = -8.37462302770743 +646000 ekin = 1.24673444983097 | erot = 2.26154821904857 | epot = -11.882905696521 | etot = -8.37462302764144 +647000 ekin = 1.23265873214796 | erot = 2.34972644269169 | epot = -11.957008202618 | etot = -8.37462302777833 +648000 ekin = 1.22854704146518 | erot = 2.4614698466802 | epot = -12.0646399168195 | etot = -8.37462302867415 +649000 ekin = 1.23123438274848 | erot = 2.58918284108585 | epot = -12.1950402534729 | etot = -8.37462302963856 +650000 ekin = 1.23733747325548 | erot = 2.72274115028498 | epot = -12.3347016542464 | etot = -8.37462303070591 +651000 ekin = 1.24289918510312 | erot = 2.85114575373848 | epot = -12.4686679705691 | etot = -8.37462303172749 +652000 ekin = 1.24424620799598 | erot = 2.96370857037656 | epot = -12.5825778108355 | etot = -8.37462303246295 +653000 ekin = 1.23918232850118 | erot = 3.05217314601573 | epot = -12.6659785072745 | etot = -8.37462303275754 +654000 ekin = 1.22772861478185 | erot = 3.11212236727186 | epot = -12.7144740146721 | etot = -8.37462303261837 +655000 ekin = 1.21201905901883 | erot = 3.14303840850265 | epot = -12.7296804997141 | etot = -8.37462303219263 +656000 ekin = 1.19543744331557 | erot = 3.1472043556272 | epot = -12.717264830612 | etot = -8.37462303166922 +657000 ekin = 1.1814930510954 | erot = 3.12826014298738 | epot = -12.6843762252665 | etot = -8.37462303118371 +658000 ekin = 1.17296379523421 | erot = 3.09016086418898 | epot = -12.6377476902109 | etot = -8.37462303078768 +659000 ekin = 1.17154758060714 | erot = 3.03675236917095 | epot = -12.5829229802521 | etot = -8.37462303047405 +660000 ekin = 1.17794903030406 | erot = 2.97172379739617 | epot = -12.5242958579197 | etot = -8.37462303021945 +661000 ekin = 1.19217998583019 | erot = 2.89858436842553 | epot = -12.4653873842718 | etot = -8.37462303001611 +662000 ekin = 1.21385724620099 | erot = 2.82043608351658 | epot = -12.4089163596039 | etot = -8.3746230298863 +663000 ekin = 1.24235148674062 | erot = 2.7394870694026 | epot = -12.3564615860234 | etot = -8.37462302988019 +664000 ekin = 1.27672733538917 | erot = 2.65640554993946 | epot = -12.3077559153837 | etot = -8.37462303005511 +665000 ekin = 1.31551337033707 | erot = 2.56977925404147 | epot = -12.2599156548135 | etot = -8.37462303043493 +666000 ekin = 1.35644708325599 | erot = 2.47610382422679 | epot = -12.207173938446 | etot = -8.37462303096323 +667000 ekin = 1.39640549572047 | erot = 2.37072397306798 | epot = -12.141752500272 | etot = -8.37462303148357 +668000 ekin = 1.43167926156656 | erot = 2.24978389245032 | epot = -12.0560861858051 | etot = -8.37462303178822 +669000 ekin = 1.45855421040952 | erot = 2.11253877407092 | epot = -11.9457160162039 | etot = -8.37462303172345 +670000 ekin = 1.47395086468723 | erot = 1.9628400463752 | epot = -11.8114139423427 | etot = -8.37462303128029 +671000 ekin = 1.47583917683162 | erot = 1.80887360751575 | epot = -11.6593358149388 | etot = -8.3746230305914 +672000 ekin = 1.46334042173035 | erot = 1.66127989929634 | epot = -11.4992433508642 | etot = -8.37462302983747 +673000 ekin = 1.43665130211575 | erot = 1.53074210402186 | epot = -11.3420164352874 | etot = -8.3746230291498 +674000 ekin = 1.39696147640067 | erot = 1.42619748862819 | epot = -11.1977819936044 | etot = -8.37462302857559 +675000 ekin = 1.34640262232926 | erot = 1.35413730296204 | epot = -11.0751629533971 | etot = -8.37462302810579 +676000 ekin = 1.28794616798706 | erot = 1.31873912036748 | epot = -10.981308316076 | etot = -8.37462302772149 +677000 ekin = 1.22516961113619 | erot = 1.32230065785723 | epot = -10.9220932964151 | etot = -8.37462302742172 +678000 ekin = 1.16189722956171 | erot = 1.36556643964961 | epot = -10.9020866964405 | etot = -8.37462302722917 +679000 ekin = 1.10179124610589 | erot = 1.44777635005946 | epot = -10.9241906233509 | etot = -8.37462302718558 +680000 ekin = 1.04797419609929 | erot = 1.56642353033359 | epot = -10.9890207537779 | etot = -8.37462302734499 +681000 ekin = 1.00272279861842 | erot = 1.71676662165668 | epot = -11.0941124480449 | etot = -8.37462302776983 +682000 ekin = 0.96723882583355 | erot = 1.89118238721898 | epot = -11.2330442415684 | etot = -8.37462302851591 +683000 ekin = 0.941511133139624 | erot = 2.07856636776108 | epot = -11.394700530499 | etot = -8.37462302959834 +684000 ekin = 0.924337639155355 | erot = 2.26421473255812 | epot = -11.5631754026496 | etot = -8.37462303093609 +685000 ekin = 0.913629093894914 | erot = 2.43080490184677 | epot = -11.719057028052 | etot = -8.37462303231027 +686000 ekin = 0.907072709279063 | erot = 2.56090643970371 | epot = -11.8426021823784 | etot = -8.37462303339564 +687000 ekin = 0.903027970995986 | erot = 2.64065323919292 | epot = -11.9183042440809 | etot = -8.374623033892 +688000 ekin = 0.901265997344289 | erot = 2.66315283569445 | epot = -11.9390418667247 | etot = -8.37462303368598 +689000 ekin = 0.90312729140811 | erot = 2.62989920645488 | epot = -11.907649530774 | etot = -8.37462303291098 +690000 ekin = 0.911003410958121 | erot = 2.54949432637527 | epot = -11.8351207691849 | etot = -8.37462303185154 +691000 ekin = 0.927482290190993 | erot = 2.43458909338556 | epot = -11.7366944143598 | etot = -8.37462303078327 +692000 ekin = 0.954629968072412 | erot = 2.29871133600685 | epot = -11.6279643339253 | etot = -8.37462302984608 +693000 ekin = 0.993689842529491 | erot = 2.15457291085937 | epot = -11.5228857826033 | etot = -8.37462302921447 +694000 ekin = 1.04477766673772 | erot = 2.01224824492835 | epot = -11.431648940443 | etot = -8.37462302877689 +695000 ekin = 1.10717972557134 | erot = 1.87902519878731 | epot = -11.3608279528648 | etot = -8.37462302850611 +696000 ekin = 1.17962988090899 | erot = 1.76021636433897 | epot = -11.3144692736299 | etot = -8.37462302838191 +697000 ekin = 1.26034508063448 | erot = 1.65939331951338 | epot = -11.2943614285427 | etot = -8.37462302839486 +698000 ekin = 1.3470063414454 | erot = 1.57856058321642 | epot = -11.3001899532003 | etot = -8.3746230285385 +699000 ekin = 1.43673776969177 | erot = 1.51829388887638 | epot = -11.3296546873713 | etot = -8.37462302880314 +700000 ekin = 1.52614311401997 | erot = 1.47788597100976 | epot = -11.3786521141988 | etot = -8.37462302916904 +701000 ekin = 1.61113170991832 | erot = 1.45542937144956 | epot = -11.441184111157 | etot = -8.37462302978916 +702000 ekin = 1.68654811958763 | erot = 1.4477483514156 | epot = -11.5089195013157 | etot = -8.37462303031242 +703000 ekin = 1.74804176728602 | erot = 1.45137774868857 | epot = -11.5740425467242 | etot = -8.37462303074958 +704000 ekin = 1.79223863052492 | erot = 1.46326677109846 | epot = -11.6301284326331 | etot = -8.3746230310097 +705000 ekin = 1.81722742452311 | erot = 1.48152907264936 | epot = -11.673379528207 | etot = -8.37462303103458 +706000 ekin = 1.82282717413898 | erot = 1.50598222611714 | epot = -11.7034324310832 | etot = -8.3746230308271 +707000 ekin = 1.81047570468772 | erot = 1.53820736294009 | epot = -11.7233060980815 | etot = -8.37462303045367 +708000 ekin = 1.782768284984 | erot = 1.58105495041898 | epot = -11.738446265421 | etot = -8.37462303001798 +709000 ekin = 1.74282721673902 | erot = 1.63779752307016 | epot = -11.7552477694259 | etot = -8.37462302961672 +710000 ekin = 1.69374790025168 | erot = 1.71129566721375 | epot = -11.7796665967699 | etot = -8.37462302930447 +711000 ekin = 1.63830193402269 | erot = 1.80347448195107 | epot = -11.8163994450621 | etot = -8.37462302908836 +712000 ekin = 1.57892460633575 | erot = 1.91516553831265 | epot = -11.8687131735996 | etot = -8.37462302895119 +713000 ekin = 1.51786752131641 | erot = 2.04613993379542 | epot = -11.9386304839937 | etot = -8.37462302888188 +714000 ekin = 1.45734042326248 | erot = 2.19509441543986 | epot = -12.0270578675957 | etot = -8.37462302889338 +715000 ekin = 1.39951776249161 | erot = 2.35946536290658 | epot = -12.1336061544181 | etot = -8.37462302901989 +716000 ekin = 1.34639246829257 | erot = 2.53511986593063 | epot = -12.2561353635231 | etot = -8.37462302929987 +717000 ekin = 1.29955432269653 | erot = 2.71613012093776 | epot = -12.3903074733622 | etot = -8.37462302972791 +718000 ekin = 1.25989829926672 | erot = 2.89465680801553 | epot = -12.5291781376648 | etot = -8.37462303038252 +719000 ekin = 1.22750607428707 | erot = 3.06092665837673 | epot = -12.663055763813 | etot = -8.37462303114923 +720000 ekin = 1.20188187065045 | erot = 3.20425006661911 | epot = -12.7807549692082 | etot = -8.37462303193865 +721000 ekin = 1.18220717981637 | erot = 3.31414882430528 | epot = -12.8709790367385 | etot = -8.37462303261682 +722000 ekin = 1.167746084253 | erot = 3.38185582435258 | epot = -12.9242249416936 | etot = -8.37462303308801 +723000 ekin = 1.15807318395746 | erot = 3.40183188752098 | epot = -12.9345281046194 | etot = -8.37462303314091 +724000 ekin = 1.15381445066092 | erot = 3.37321067526363 | epot = -12.9016481586785 | etot = -8.37462303275395 +725000 ekin = 1.15678266075217 | erot = 3.3003667101013 | epot = -12.8317724028488 | etot = -8.37462303199533 +726000 ekin = 1.1696197829546 | erot = 3.19222682090122 | epot = -12.7364696348819 | etot = -8.37462303102604 +727000 ekin = 1.19513165177666 | erot = 3.06063268788916 | epot = -12.6303873697018 | etot = -8.37462303003595 +728000 ekin = 1.23552066619851 | erot = 2.91835949420198 | epot = -12.5285031895849 | etot = -8.37462302918443 +729000 ekin = 1.29175272903889 | erot = 2.77740116865265 | epot = -12.4437769262603 | etot = -8.3746230285688 +730000 ekin = 1.3631967531644 | erot = 2.64784734360347 | epot = -12.38566712499 | etot = -8.37462302822212 +731000 ekin = 1.4475753545511 | erot = 2.53736869406004 | epot = -12.3595670767397 | etot = -8.37462302812852 +732000 ekin = 1.54119076303258 | erot = 2.45114849797744 | epot = -12.3669622892558 | etot = -8.37462302824583 +733000 ekin = 1.63933166933537 | erot = 2.39205275844115 | epot = -12.4060074563017 | etot = -8.37462302852523 +734000 ekin = 1.73673684343545 | erot = 2.36087235952521 | epot = -12.4722322318858 | etot = -8.37462302892515 +735000 ekin = 1.82801503452905 | erot = 2.35655963727639 | epot = -12.5591977012161 | etot = -8.37462302941069 +736000 ekin = 1.90799093491543 | erot = 2.37647912514031 | epot = -12.6590930900003 | etot = -8.37462302994453 +737000 ekin = 1.97201607370513 | erot = 2.41675065087033 | epot = -12.7633897550508 | etot = -8.37462303047533 +738000 ekin = 2.01630111183775 | erot = 2.47274745431883 | epot = -12.8636715970953 | etot = -8.37462303093867 +739000 ekin = 2.0382794148672 | erot = 2.53972508205568 | epot = -12.9526275281928 | etot = -8.37462303126992 +740000 ekin = 2.03693425614143 | erot = 2.61344505992171 | epot = -13.0250023474905 | etot = -8.37462303142735 +741000 ekin = 2.01297029118197 | erot = 2.6905926898414 | epot = -13.078186012435 | etot = -8.37462303141167 +742000 ekin = 1.96872639119326 | erot = 2.76882566300566 | epot = -13.1121750854697 | etot = -8.37462303127075 +743000 ekin = 1.90780895376724 | erot = 2.84642411503796 | epot = -13.1288560998889 | etot = -8.37462303108371 +744000 ekin = 1.83452633958094 | erot = 2.92167512840821 | epot = -13.1308244989241 | etot = -8.37462303093494 +745000 ekin = 1.75327142731238 | erot = 2.99223326157179 | epot = -13.1201277197705 | etot = -8.37462303088637 +746000 ekin = 1.66800377368558 | erot = 3.05470990300409 | epot = -13.0973367076481 | etot = -8.37462303095839 +747000 ekin = 1.58193446047701 | erot = 3.10466510758295 | epot = -13.0612225991749 | etot = -8.37462303111489 +748000 ekin = 1.49744243761765 | erot = 3.1370817032622 | epot = -13.0091471721998 | etot = -8.37462303131994 +749000 ekin = 1.41618008606395 | erot = 3.14699639325504 | epot = -12.9377995108104 | etot = -8.37462303149142 +750000 ekin = 1.33927892449615 | erot = 3.13031955339586 | epot = -12.8442215094657 | etot = -8.3746230315737 +751000 ekin = 1.26755716714793 | erot = 3.08449081835569 | epot = -12.7266710170447 | etot = -8.3746230315411 +752000 ekin = 1.20166403423451 | erot = 3.00876367719806 | epot = -12.5850507428289 | etot = -8.37462303139636 +753000 ekin = 1.14214671460853 | erot = 2.90415589313793 | epot = -12.4209256389059 | etot = -8.37462303115941 +754000 ekin = 1.08946987137881 | erot = 2.77319742893274 | epot = -12.237290331163 | etot = -8.37462303085144 +755000 ekin = 1.0440339069326 | erot = 2.61963797727814 | epot = -12.0382949146963 | etot = -8.37462303048555 +756000 ekin = 1.00622473318369 | erot = 2.44820898511458 | epot = -11.8290567483663 | etot = -8.37462303006798 +757000 ekin = 0.976498427340588 | erot = 2.26449263385604 | epot = -11.61561409077 | etot = -8.3746230295734 +758000 ekin = 0.95548508197913 | erot = 2.07490082917664 | epot = -11.4050089402143 | etot = -8.37462302905851 +759000 ekin = 0.943970421426005 | erot = 1.88597944064736 | epot = -11.2045728906421 | etot = -8.37462302856878 +760000 ekin = 0.942943189110147 | erot = 1.7039167649091 | epot = -11.0214829821213 | etot = -8.37462302810203 +761000 ekin = 0.953636819945896 | erot = 1.53434362889912 | epot = -10.8626034765329 | etot = -8.3746230276879 +762000 ekin = 0.97743946369241 | erot = 1.38197793553288 | epot = -10.7340404265768 | etot = -8.3746230273515 +763000 ekin = 1.01575214955006 | erot = 1.25038414099742 | epot = -10.6407593176589 | etot = -8.37462302711139 +764000 ekin = 1.06980632712673 | erot = 1.14186552726324 | epot = -10.5862948813705 | etot = -8.37462302698054 +765000 ekin = 1.14045321588218 | erot = 1.05746802226754 | epot = -10.572544265118 | etot = -8.37462302696826 +766000 ekin = 1.22794009362295 | erot = 0.997057737149038 | epot = -10.5996208578533 | etot = -8.3746230270813 +767000 ekin = 1.33169356851996 | erot = 0.959438204850342 | epot = -10.6657548006934 | etot = -8.37462302732309 +768000 ekin = 1.45013707578519 | erot = 0.942489485960565 | epot = -10.7672495894374 | etot = -8.37462302769164 +769000 ekin = 1.58057826601931 | erot = 0.943330765780494 | epot = -10.8985320599751 | etot = -8.37462302817531 +770000 ekin = 1.71920830312909 | erot = 0.958522817522704 | epot = -11.0523541494005 | etot = -8.3746230287487 +771000 ekin = 1.86125297315597 | erot = 0.984329269154786 | epot = -11.22020527168 | etot = -8.37462302936927 +772000 ekin = 2.00111996070472 | erot = 1.01706547585556 | epot = -11.3928084666374 | etot = -8.37462303007708 +773000 ekin = 2.13179679389825 | erot = 1.05343215415002 | epot = -11.5598519787401 | etot = -8.37462303069187 +774000 ekin = 2.24724323871492 | erot = 1.09038833142067 | epot = -11.7122546013233 | etot = -8.37462303118767 +775000 ekin = 2.34263593745642 | erot = 1.12564496608115 | epot = -11.8429039350586 | etot = -8.37462303152106 +776000 ekin = 2.41469510965557 | erot = 1.15782091196235 | epot = -11.9471390532945 | etot = -8.37462303167661 +777000 ekin = 2.4619556450841 | erot = 1.18638590330911 | epot = -12.0229645800646 | etot = -8.3746230316714 +778000 ekin = 2.48471522536713 | erot = 1.21145891745681 | epot = -12.0707971743752 | etot = -8.37462303155128 +779000 ekin = 2.48466047807948 | erot = 1.23352809685664 | epot = -12.0928116063126 | etot = -8.3746230313765 +780000 ekin = 2.46428568678489 | erot = 1.25319615840711 | epot = -12.0921048763886 | etot = -8.37462303119655 +781000 ekin = 2.4263230702414 | erot = 1.2710709331522 | epot = -12.0720170344205 | etot = -8.37462303102695 +782000 ekin = 2.3734174718094 | erot = 1.28787882380252 | epot = -12.0359193264533 | etot = -8.37462303084136 +783000 ekin = 2.3081517037365 | erot = 1.30476531778341 | epot = -11.9875400521136 | etot = -8.37462303059371 +784000 ekin = 2.23331824905967 | erot = 1.32360971126966 | epot = -11.9315509905816 | etot = -8.37462303025231 +785000 ekin = 2.15217666718282 | erot = 1.34711489736925 | epot = -11.8739145943864 | etot = -8.37462302983438 +786000 ekin = 2.06843940786861 | erot = 1.37850506799765 | epot = -11.821567505275 | etot = -8.37462302940871 +787000 ekin = 1.98588342004993 | erot = 1.42085370630258 | epot = -11.7813601554279 | etot = -8.37462302907537 +788000 ekin = 1.90769396723955 | erot = 1.47626814204841 | epot = -11.7585851382104 | etot = -8.37462302892247 +789000 ekin = 1.83580155857365 | erot = 1.54525606067604 | epot = -11.7556806482382 | etot = -8.37462302898855 +790000 ekin = 1.77050160314379 | erot = 1.62653131906873 | epot = -11.7716559514595 | etot = -8.37462302924703 +791000 ekin = 1.71053482189682 | erot = 1.71731536900441 | epot = -11.8024732205211 | etot = -8.37462302961985 +792000 ekin = 1.65360852454759 | erot = 1.8139751919523 | epot = -11.8422067465096 | etot = -8.37462303000971 +793000 ekin = 1.59715988493912 | erot = 1.91273671397553 | epot = -11.8845196292482 | etot = -8.3746230303335 +794000 ekin = 1.53909469767268 | erot = 2.01023412199548 | epot = -11.9239518502218 | etot = -8.37462303055361 +795000 ekin = 1.47829524951161 | erot = 2.10382941015471 | epot = -11.9567476902912 | etot = -8.37462303062492 +796000 ekin = 1.41481662091498 | erot = 2.19194291988956 | epot = -11.9813825713715 | etot = -8.374623030567 +797000 ekin = 1.34981308251972 | erot = 2.27401207101473 | epot = -11.9984481839359 | etot = -8.37462303040142 +798000 ekin = 1.28529636433261 | erot = 2.35042093006667 | epot = -12.0103403245571 | etot = -8.37462303015777 +799000 ekin = 1.22381948476676 | erot = 2.42233570218471 | epot = -12.0207782168048 | etot = -8.3746230298533 +800000 ekin = 1.16822785389072 | erot = 2.49143438531586 | epot = -12.0342852688204 | etot = -8.3746230296138 +801000 ekin = 1.12099278645327 | erot = 2.55928816627915 | epot = -12.0549039821717 | etot = -8.37462302943928 +802000 ekin = 1.08396505816673 | erot = 2.62689447860425 | epot = -12.0854825661012 | etot = -8.37462302933024 +803000 ekin = 1.05841636962212 | erot = 2.69442631107878 | epot = -12.1274657101593 | etot = -8.37462302945839 +804000 ekin = 1.04426779803363 | erot = 2.76024770978186 | epot = -12.1791385376321 | etot = -8.37462302981661 +805000 ekin = 1.03995925235812 | erot = 2.82046254231515 | epot = -12.2350448251454 | etot = -8.37462303047209 +806000 ekin = 1.04249639916868 | erot = 2.86897163059201 | epot = -12.2860910609771 | etot = -8.37462303121639 +807000 ekin = 1.04816653318231 | erot = 2.89850351394551 | epot = -12.3212930790752 | etot = -8.37462303194734 +808000 ekin = 1.05329972434446 | erot = 2.90189493045252 | epot = -12.3298176872852 | etot = -8.37462303248817 +809000 ekin = 1.05511003120376 | erot = 2.87378175153012 | epot = -12.3035148154265 | etot = -8.37462303269267 +810000 ekin = 1.05231348653264 | erot = 2.81208782296007 | epot = -12.2390243420606 | etot = -8.37462303256789 +811000 ekin = 1.04519713630642 | erot = 2.71854122755763 | epot = -12.1383613958735 | etot = -8.37462303200948 +812000 ekin = 1.03556509624585 | erot = 2.59875418172924 | epot = -12.008942309191 | etot = -8.37462303121596 +813000 ekin = 1.0261737081031 | erot = 2.46123250530751 | epot = -11.8620292437551 | etot = -8.37462303034445 +814000 ekin = 1.01993499392849 | erot = 2.31562695732952 | epot = -11.7101849807871 | etot = -8.37462302952907 +815000 ekin = 1.01938989932849 | erot = 2.17131439145906 | epot = -11.5653273196397 | etot = -8.3746230288521 +816000 ekin = 1.02641070196203 | erot = 2.03643247736796 | epot = -11.4374662076766 | etot = -8.37462302834664 +817000 ekin = 1.04210163742137 | erot = 1.91741411154925 | epot = -11.3341387769838 | etot = -8.37462302801323 +818000 ekin = 1.06685452880261 | erot = 1.81892194074613 | epot = -11.2603994973349 | etot = -8.3746230277862 +819000 ekin = 1.10044073145319 | erot = 1.74396570054325 | epot = -11.2190294597782 | etot = -8.37462302778171 +820000 ekin = 1.14169134057103 | erot = 1.69367065620946 | epot = -11.2099850246983 | etot = -8.37462302791781 +821000 ekin = 1.18877552113715 | erot = 1.66758281680332 | epot = -11.2309813661274 | etot = -8.37462302818695 +822000 ekin = 1.23927394200174 | erot = 1.66378494636768 | epot = -11.2776819169462 | etot = -8.37462302857678 +823000 ekin = 1.29027861040395 | erot = 1.67905219550459 | epot = -11.3439538348575 | etot = -8.37462302894892 +824000 ekin = 1.33894050065628 | erot = 1.70948347744718 | epot = -11.4230470075674 | etot = -8.37462302946389 +825000 ekin = 1.3822050826929 | erot = 1.75044253327451 | epot = -11.5072706459431 | etot = -8.3746230299757 +826000 ekin = 1.41710294906386 | erot = 1.79708475162229 | epot = -11.5888107310971 | etot = -8.37462303041095 +827000 ekin = 1.4412724956138 | erot = 1.84518129440984 | epot = -11.6610768207222 | etot = -8.3746230306986 +828000 ekin = 1.45335409113255 | erot = 1.89178230943845 | epot = -11.7197594313595 | etot = -8.37462303078847 +829000 ekin = 1.45330184506794 | erot = 1.93565038624243 | epot = -11.7635752619764 | etot = -8.37462303066599 +830000 ekin = 1.44253588751545 | erot = 1.97732673247078 | epot = -11.7944856503443 | etot = -8.37462303035807 +831000 ekin = 1.42321719806458 | erot = 2.01836652042357 | epot = -11.8162067485564 | etot = -8.37462303006827 +832000 ekin = 1.39798324786665 | erot = 2.06093497414613 | epot = -11.8335412515971 | etot = -8.37462302958427 +833000 ekin = 1.37122558103672 | erot = 2.10801499205618 | epot = -11.8538636022591 | etot = -8.37462302916623 +834000 ekin = 1.347391573466 | erot = 2.16168408576612 | epot = -11.8836986881298 | etot = -8.37462302889773 +835000 ekin = 1.33033159139224 | erot = 2.22243990033192 | epot = -11.9273945205555 | etot = -8.37462302883135 +836000 ekin = 1.32279692351164 | erot = 2.28888168431024 | epot = -11.9863016368028 | etot = -8.37462302898088 +837000 ekin = 1.32614569947165 | erot = 2.35776552710305 | epot = -12.0585342558939 | etot = -8.37462302931917 +838000 ekin = 1.34030084314995 | erot = 2.42442328374081 | epot = -12.139347156672 | etot = -8.37462302978121 +839000 ekin = 1.36395770574655 | erot = 2.48350186339417 | epot = -12.2220825994143 | etot = -8.37462303027354 +840000 ekin = 1.39499323418974 | erot = 2.52993036126987 | epot = -12.2995466261511 | etot = -8.37462303069152 +841000 ekin = 1.43098519527422 | erot = 2.5599379691956 | epot = -12.3655461954166 | etot = -8.37462303094678 +842000 ekin = 1.46971603977216 | erot = 2.57185321605216 | epot = -12.416192286821 | etot = -8.37462303099667 +843000 ekin = 1.50953312207128 | erot = 2.56639824292026 | epot = -12.4505543958523 | etot = -8.37462303086072 +844000 ekin = 1.54948222761285 | erot = 2.54631968029351 | epot = -12.4704249385206 | etot = -8.37462303061426 +845000 ekin = 1.58921446593512 | erot = 2.51544731884043 | epot = -12.4792848151338 | etot = -8.37462303035821 +846000 ekin = 1.62874660077506 | erot = 2.47751369447731 | epot = -12.4808833254336 | etot = -8.37462303018124 +847000 ekin = 1.66818957259095 | erot = 2.43516936581845 | epot = -12.4779819685369 | etot = -8.37462303012748 +848000 ekin = 1.70754173435641 | erot = 2.38953851006948 | epot = -12.4717032746117 | etot = -8.37462303018578 +849000 ekin = 1.74659403310612 | erot = 2.34043091651457 | epot = -12.4616479799223 | etot = -8.37462303030163 +850000 ekin = 1.78494345870356 | erot = 2.28706007035913 | epot = -12.4466265594671 | etot = -8.37462303040443 +851000 ekin = 1.82207688731629 | erot = 2.228914200592 | epot = -12.42561411835 | etot = -8.3746230304417 +852000 ekin = 1.85747606631012 | erot = 2.16637383860093 | epot = -12.3984729353117 | etot = -8.37462303040065 +853000 ekin = 1.89070501220074 | erot = 2.10080168930645 | epot = -12.3661297318176 | etot = -8.37462303031038 +854000 ekin = 1.9214659858435 | erot = 2.03409194229 | epot = -12.3301809583572 | etot = -8.37462303022366 +855000 ekin = 1.94963553793794 | erot = 1.96792069984453 | epot = -12.2921792679713 | etot = -8.37462303018887 +856000 ekin = 1.97530408458121 | erot = 1.90306034558465 | epot = -12.2529874603915 | etot = -8.37462303022566 +857000 ekin = 1.99898235180446 | erot = 1.83954776706262 | epot = -12.2131531489303 | etot = -8.37462303006319 +858000 ekin = 2.02148966900432 | erot = 1.77712472332923 | epot = -12.1732374225549 | etot = -8.37462303022136 +859000 ekin = 2.0433298482171 | erot = 1.71372610051619 | epot = -12.1316789790703 | etot = -8.37462303033704 +860000 ekin = 2.06530510870649 | erot = 1.64761266612194 | epot = -12.0875408051794 | etot = -8.37462303035096 +861000 ekin = 2.08844047530034 | erot = 1.57839130427194 | epot = -12.0414548098105 | etot = -8.37462303023818 +862000 ekin = 2.11372996883785 | erot = 1.50759861504335 | epot = -11.9959516139068 | etot = -8.37462303002562 +863000 ekin = 2.14175193685403 | erot = 1.43866072803281 | epot = -11.9550356946781 | etot = -8.37462302979131 +864000 ekin = 2.17225364148361 | erot = 1.37614575520133 | epot = -11.923022426322 | etot = -8.37462302963709 +865000 ekin = 2.20389689307595 | erot = 1.32450432851186 | epot = -11.9030242512271 | etot = -8.37462302963933 +866000 ekin = 2.23438769162011 | erot = 1.28681328074455 | epot = -11.8958240018387 | etot = -8.37462302947405 +867000 ekin = 2.26151301830529 | erot = 1.26501341503676 | epot = -11.9011494631015 | etot = -8.37462302975946 +868000 ekin = 2.28295312631386 | erot = 1.25876385672369 | epot = -11.9163400130151 | etot = -8.37462302997758 +869000 ekin = 2.29713139084229 | erot = 1.26636363804849 | epot = -11.9381180589386 | etot = -8.37462303004779 +870000 ekin = 2.30388454561698 | erot = 1.28638972777536 | epot = -11.9648973033815 | etot = -8.37462302998917 +871000 ekin = 2.30409365407575 | erot = 1.31787621263324 | epot = -11.9965928970681 | etot = -8.37462303035909 +872000 ekin = 2.29712455302405 | erot = 1.35930276714017 | epot = -12.0310503505215 | etot = -8.37462303035724 +873000 ekin = 2.28274539313174 | erot = 1.40846954678439 | epot = -12.0658379700283 | etot = -8.37462303011216 +874000 ekin = 2.26320703625639 | erot = 1.46277950106241 | epot = -12.1006095675436 | etot = -8.37462303022481 +875000 ekin = 2.24001634727781 | erot = 1.51889022328921 | epot = -12.1335296008602 | etot = -8.3746230302932 +876000 ekin = 2.21430830467358 | erot = 1.57348199616131 | epot = -12.1624133311162 | etot = -8.37462303028127 +877000 ekin = 2.18777848574912 | erot = 1.62389020162125 | epot = -12.186291717523 | etot = -8.37462303015259 +878000 ekin = 2.1625289754971 | erot = 1.6683879309175 | epot = -12.2055399364741 | etot = -8.37462303005945 +879000 ekin = 2.14044753724287 | erot = 1.70571411561398 | epot = -12.220784682854 | etot = -8.37462302999713 +880000 ekin = 2.12277471005516 | erot = 1.7346996712217 | epot = -12.2320974113065 | etot = -8.37462303002968 +881000 ekin = 2.10977467363156 | erot = 1.75399371448721 | epot = -12.2383914183077 | etot = -8.37462303018896 +882000 ekin = 2.10050164325684 | erot = 1.76187019273065 | epot = -12.2369948664373 | etot = -8.37462303044976 +883000 ekin = 2.09290867716185 | erot = 1.75649694683761 | epot = -12.2240286547192 | etot = -8.37462303071974 +884000 ekin = 2.08433703648905 | erot = 1.7367150045413 | epot = -12.1956750719427 | etot = -8.37462303091231 +885000 ekin = 2.07202901576595 | erot = 1.7028259206429 | epot = -12.1494779673696 | etot = -8.37462303096077 +886000 ekin = 2.05378411495457 | erot = 1.6566047646792 | epot = -12.085011910272 | etot = -8.37462303063819 +887000 ekin = 2.02874297424939 | erot = 1.60297409536587 | epot = -12.0063400996892 | etot = -8.37462303007394 +888000 ekin = 1.99720256587183 | erot = 1.54912086819091 | epot = -11.9209464635251 | etot = -8.37462302946235 +889000 ekin = 1.95913963740047 | erot = 1.50198702363197 | epot = -11.8357496899597 | etot = -8.37462302892728 +890000 ekin = 1.91617614846425 | erot = 1.46746689319387 | epot = -11.7582660701973 | etot = -8.37462302853923 +891000 ekin = 1.87023137420534 | erot = 1.44931992803353 | epot = -11.6941743305672 | etot = -8.37462302832828 +892000 ekin = 1.82316218739014 | erot = 1.44889048221078 | epot = -11.6466756978758 | etot = -8.37462302827483 +893000 ekin = 1.77672781689597 | erot = 1.46538080237729 | epot = -11.6167316476053 | etot = -8.37462302833208 +894000 ekin = 1.73267401011555 | erot = 1.49642015516969 | epot = -11.6037171937257 | etot = -8.37462302844046 +895000 ekin = 1.6928761544742 | erot = 1.53876375532456 | epot = -11.6062629383404 | etot = -8.3746230285416 +896000 ekin = 1.65946528813143 | erot = 1.58897281247465 | epot = -11.623061129204 | etot = -8.3746230285979 +897000 ekin = 1.63484229164664 | erot = 1.64389812669818 | epot = -11.6533634469444 | etot = -8.37462302859954 +898000 ekin = 1.62150447332881 | erot = 1.70104293739242 | epot = -11.6971704392952 | etot = -8.374623028574 +899000 ekin = 1.6216839414652 | erot = 1.75850368933565 | epot = -11.754810659374 | etot = -8.37462302857311 +900000 ekin = 1.63689346404105 | erot = 1.81470313435645 | epot = -11.8262196270434 | etot = -8.37462302864591 +901000 ekin = 1.6675338774235 | erot = 1.86808611512452 | epot = -11.9102430213676 | etot = -8.37462302881957 +902000 ekin = 1.71269692237727 | erot = 1.91693084831131 | epot = -12.0042507997782 | etot = -8.3746230290896 +903000 ekin = 1.77021838508048 | erot = 1.9593405098069 | epot = -12.1041819243172 | etot = -8.37462302942986 +904000 ekin = 1.83694819296679 | erot = 1.9934131207578 | epot = -12.2049843435093 | etot = -8.37462302978473 +905000 ekin = 1.9091464165457 | erot = 2.01754527640836 | epot = -12.3013147230679 | etot = -8.37462303011389 +906000 ekin = 1.98289589689518 | erot = 2.03065122053356 | epot = -12.3881701478152 | etot = -8.37462303038642 +907000 ekin = 2.0544387792582 | erot = 2.03228127519948 | epot = -12.4613430850491 | etot = -8.37462303059146 +908000 ekin = 2.12038320008435 | erot = 2.02259637573229 | epot = -12.5176026065511 | etot = -8.37462303073442 +909000 ekin = 2.17777472068537 | erot = 2.00223868776878 | epot = -12.554636439284 | etot = -8.37462303082986 +910000 ekin = 2.22407231391338 | erot = 1.9721845909131 | epot = -12.5708799357147 | etot = -8.37462303088825 +911000 ekin = 2.25709881234482 | erot = 1.93367043928136 | epot = -12.5653922825338 | etot = -8.37462303090759 +912000 ekin = 2.27504055969691 | erot = 1.88824345128016 | epot = -12.5379070418475 | etot = -8.37462303087045 +913000 ekin = 2.27654326620465 | erot = 1.83792322952128 | epot = -12.489089526477 | etot = -8.3746230307511 +914000 ekin = 2.26395838710281 | erot = 1.78540897808978 | epot = -12.4239903948688 | etot = -8.37462302967619 +915000 ekin = 2.2404546891426 | erot = 1.73372810073202 | epot = -12.3488058193935 | etot = -8.37462302951889 +916000 ekin = 2.20520370203194 | erot = 1.68615105201165 | epot = -12.2659777833575 | etot = -8.37462302931391 +917000 ekin = 2.15800582906335 | erot = 1.64606783760092 | epot = -12.1786966957696 | etot = -8.37462302910529 +918000 ekin = 2.09921834410539 | erot = 1.61647797763549 | epot = -12.0903193506726 | etot = -8.37462302893175 +919000 ekin = 2.02966476141014 | erot = 1.59954949783084 | epot = -12.0038372880469 | etot = -8.3746230288059 +920000 ekin = 1.95065755947246 | erot = 1.59642144858295 | epot = -11.9217020368539 | etot = -8.37462302879853 +921000 ekin = 1.8636620064885 | erot = 1.60750866082269 | epot = -11.8457936959448 | etot = -8.37462302863366 +922000 ekin = 1.77152243883442 | erot = 1.63263587423585 | epot = -11.7787813414987 | etot = -8.3746230284284 +923000 ekin = 1.67869484031726 | erot = 1.67111175336598 | epot = -11.7244296218725 | etot = -8.37462302818924 +924000 ekin = 1.59024537020744 | erot = 1.72202288866753 | epot = -11.6868912868401 | etot = -8.37462302796509 +925000 ekin = 1.51123937037388 | erot = 1.78411652413432 | epot = -11.6699789223347 | etot = -8.37462302782654 +926000 ekin = 1.44599317765939 | erot = 1.85554834410282 | epot = -11.6761645495869 | etot = -8.37462302782471 +927000 ekin = 1.39752558603051 | erot = 1.9337066123923 | epot = -11.7058552263851 | etot = -8.37462302796227 +928000 ekin = 1.36763823811589 | erot = 2.01538770685265 | epot = -11.7576489728592 | etot = -8.37462302789061 +929000 ekin = 1.36100399985385 | erot = 2.09737818243304 | epot = -11.8330052107535 | etot = -8.37462302846664 +930000 ekin = 1.35523134973969 | erot = 2.17722433888997 | epot = -11.9070787110181 | etot = -8.37462302238848 +931000 ekin = 1.39431469293821 | erot = 2.25435620443639 | epot = -12.0232939189487 | etot = -8.37462302157406 +932000 ekin = 1.49280866700354 | erot = 2.31847930199535 | epot = -12.1859109889732 | etot = -8.37462301997432 +933000 ekin = 1.58533340940733 | erot = 2.36490000063033 | epot = -12.3248564302632 | etot = -8.37462302022554 +934000 ekin = 1.6869071209185 | erot = 2.39298221172759 | epot = -12.4545123552844 | etot = -8.37462302263832 +935000 ekin = 1.78473836456431 | erot = 2.39676204063713 | epot = -12.5561234284098 | etot = -8.37462302320837 +936000 ekin = 1.86987725379427 | erot = 2.37258693735196 | epot = -12.6170872146559 | etot = -8.37462302350971 +937000 ekin = 1.93720452631658 | erot = 2.32043568375497 | epot = -12.6322632335806 | etot = -8.37462302350909 +938000 ekin = 1.98385208904068 | erot = 2.24266190734032 | epot = -12.6011370196061 | etot = -8.37462302322507 +939000 ekin = 2.00910923701481 | erot = 2.14379034932402 | epot = -12.5275226090719 | etot = -8.37462302273311 +940000 ekin = 2.01395507287334 | erot = 2.02993348653353 | epot = -12.418511581502 | etot = -8.37462302209516 +941000 ekin = 2.00103743451128 | erot = 1.90808629517054 | epot = -12.2837467510605 | etot = -8.37462302137871 +942000 ekin = 1.97419824311637 | erot = 1.78546116622027 | epot = -12.1342824299796 | etot = -8.37462302064296 +943000 ekin = 1.93808318012258 | erot = 1.66892069893474 | epot = -11.9816268989915 | etot = -8.37462301993416 +944000 ekin = 1.89777663363129 | erot = 1.56456198515432 | epot = -11.8369616380752 | etot = -8.37462301928957 +945000 ekin = 1.8584360574195 | erot = 1.4774221417799 | epot = -11.7104812179438 | etot = -8.3746230187444 +946000 ekin = 1.82491092903916 | erot = 1.4112458813268 | epot = -11.6107798287017 | etot = -8.3746230183357 +947000 ekin = 1.80134221891273 | erot = 1.36826076777987 | epot = -11.544226004796 | etot = -8.37462301810342 +948000 ekin = 1.79076227761391 | erot = 1.34894522657999 | epot = -11.514330522277 | etot = -8.37462301808307 +949000 ekin = 1.79475359827847 | erot = 1.35184135985215 | epot = -11.5212179764226 | etot = -8.37462301829198 +950000 ekin = 1.81326202056042 | erot = 1.37352812800741 | epot = -11.5614131672793 | etot = -8.37462301871149 +951000 ekin = 1.84466122234651 | erot = 1.40888082072085 | epot = -11.6281650623473 | etot = -8.37462301927996 +952000 ekin = 1.88610598522676 | erot = 1.45166996303417 | epot = -11.7123989681623 | etot = -8.37462301990139 +953000 ekin = 1.934156262123 | erot = 1.49545802204409 | epot = -11.8042373044958 | etot = -8.3746230203287 +954000 ekin = 1.98570845877452 | erot = 1.53486140745232 | epot = -11.8951928869974 | etot = -8.37462302077055 +955000 ekin = 2.03763688301833 | erot = 1.56575119860864 | epot = -11.9780111026545 | etot = -8.37462302102751 +956000 ekin = 2.08752516851332 | erot = 1.58576425984886 | epot = -12.0479124494575 | etot = -8.3746230210953 +957000 ekin = 2.13388693711082 | erot = 1.59443657070954 | epot = -12.1029465288261 | etot = -8.37462302100571 +958000 ekin = 2.17603134876119 | erot = 1.59291217732942 | epot = -12.1435665469034 | etot = -8.37462302081277 +959000 ekin = 2.21381255039447 | erot = 1.58343493097992 | epot = -12.1718705019502 | etot = -8.37462302057581 +960000 ekin = 2.24735101958393 | erot = 1.56876603519003 | epot = -12.1907400751222 | etot = -8.37462302034826 +961000 ekin = 2.27678636586191 | erot = 1.55164507315893 | epot = -12.2030544591906 | etot = -8.37462302016977 +962000 ekin = 2.30208813281834 | erot = 1.53436606864973 | epot = -12.2110772215359 | etot = -8.3746230200678 +963000 ekin = 2.32292955592992 | erot = 1.51849868392629 | epot = -12.216051259911 | etot = -8.37462302005475 +964000 ekin = 2.33862421271349 | erot = 1.50476151871897 | epot = -12.2180087515615 | etot = -8.37462302012903 +965000 ekin = 2.34813222218501 | erot = 1.49304783088655 | epot = -12.2158030733455 | etot = -8.37462302027398 +966000 ekin = 2.35015122859632 | erot = 1.48260237415612 | epot = -12.2073766232095 | etot = -8.37462302045703 +967000 ekin = 2.34330726073581 | erot = 1.47233774694663 | epot = -12.1902680283141 | etot = -8.37462302063161 +968000 ekin = 2.32644504723609 | erot = 1.4612521262929 | epot = -12.1623201942732 | etot = -8.3746230207442 +969000 ekin = 2.298987719283 | erot = 1.44887277461076 | epot = -12.1224835146385 | etot = -8.37462302074475 +970000 ekin = 2.26130276222912 | erot = 1.43562016618933 | epot = -12.0715459490187 | etot = -8.37462302060021 +971000 ekin = 2.21499063344576 | erot = 1.42298879008891 | epot = -12.0126024438385 | etot = -8.37462302030381 +972000 ekin = 2.16303757459317 | erot = 1.413484724074 | epot = -11.9511453184525 | etot = -8.37462301978536 +973000 ekin = 2.10950969279595 | erot = 1.41039391552952 | epot = -11.8945266279348 | etot = -8.37462301960932 +974000 ekin = 2.05703199423842 | erot = 1.417325038755 | epot = -11.8489800521527 | etot = -8.37462301915926 +975000 ekin = 2.01010390576686 | erot = 1.43732066925471 | epot = -11.8220475937773 | etot = -8.37462301875575 +976000 ekin = 1.97340114976942 | erot = 1.4726138540038 | epot = -11.820638022252 | etot = -8.37462301847879 +977000 ekin = 1.95082006441383 | erot = 1.52416835989321 | epot = -11.8496114427088 | etot = -8.37462301840173 +978000 ekin = 1.94472832265077 | erot = 1.59131019464789 | epot = -11.9106615358753 | etot = -8.3746230185766 +979000 ekin = 1.95538713562964 | erot = 1.67153495876314 | epot = -12.0015451134109 | etot = -8.37462301901814 +980000 ekin = 1.98067723854538 | erot = 1.76051368581332 | epot = -12.1158139441448 | etot = -8.37462301978612 +981000 ekin = 2.0157957191225 | erot = 1.85207319544778 | epot = -12.2424919352215 | etot = -8.37462302065118 +982000 ekin = 2.05441082025382 | erot = 1.93952253760915 | epot = -12.3685563793656 | etot = -8.37462302150267 +983000 ekin = 2.08992138423356 | erot = 2.0167128031244 | epot = -12.4812572095418 | etot = -8.37462302218386 +984000 ekin = 2.11656909805995 | erot = 2.0791069697044 | epot = -12.5702990903412 | etot = -8.37462302257681 +985000 ekin = 2.13033501087735 | erot = 2.12464764348882 | epot = -12.6296056770033 | etot = -8.37462302263715 +986000 ekin = 2.12935596235087 | erot = 2.15403431726419 | epot = -12.6580133020188 | etot = -8.37462302240378 +987000 ekin = 2.11471923976004 | erot = 2.17104098415556 | epot = -12.6603832458026 | etot = -8.37462302188695 +988000 ekin = 2.0911973509168 | erot = 2.18228698931119 | epot = -12.648107361857 | etot = -8.37462302162897 +989000 ekin = 2.06027968793927 | erot = 2.19075462083259 | epot = -12.6256573301712 | etot = -8.37462302139929 +990000 ekin = 2.02336255783948 | erot = 2.19843813689039 | epot = -12.5964237159713 | etot = -8.3746230212414 +991000 ekin = 1.98188077464448 | erot = 2.20638055721807 | epot = -12.5628843530207 | etot = -8.37462302115815 +992000 ekin = 1.9371574969609 | erot = 2.21473069770544 | epot = -12.526511215791 | etot = -8.37462302112469 +993000 ekin = 1.89038311214042 | erot = 2.22307759882966 | epot = -12.4880837320782 | etot = -8.37462302110816 +994000 ekin = 1.84266575145737 | erot = 2.23084817714076 | epot = -12.4481369496809 | etot = -8.37462302108277 +995000 ekin = 1.79502825855483 | erot = 2.23761066004422 | epot = -12.4072619396231 | etot = -8.37462302102401 +996000 ekin = 1.74865820363213 | erot = 2.24323231093978 | epot = -12.3665135355147 | etot = -8.37462302094276 +997000 ekin = 1.70508150024523 | erot = 2.24765365397734 | epot = -12.3273581750827 | etot = -8.37462302086018 +998000 ekin = 1.66588125251577 | erot = 2.25078611342452 | epot = -12.2912903867191 | etot = -8.37462302077885 +999000 ekin = 1.63259998377321 | erot = 2.25262768597372 | epot = -12.2598506904229 | etot = -8.37462302067593 +1000000 ekin = 1.60661879884278 | erot = 2.25373528621647 | epot = -12.2349771056213 | etot = -8.37462302056205 + 1000000 0.1190088 -1.3493654 0.12586767 -1.0628358 0.00017426596 64000 +Loop time of 13.0812 on 4 procs for 1000000 steps with 10 atoms + +Performance: 66048.962 tau/day, 76445.558 timesteps/s +99.7% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 3.0631 | 4.6538 | 7.2171 | 72.4 | 35.58 +Bond | 0.17909 | 0.26012 | 0.34382 | 11.7 | 1.99 +Neigh | 0.005471 | 0.005514 | 0.005554 | 0.0 | 0.04 +Comm | 3.0767 | 5.9677 | 7.5973 | 70.7 | 45.62 +Output | 0.072802 | 0.075774 | 0.080905 | 1.1 | 0.58 +Modify | 0.5268 | 0.6169 | 0.72175 | 11.4 | 4.72 +Other | | 1.501 | | | 11.48 + +Nlocal: 2.50000 ave 3 max 2 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Nghost: 7.50000 ave 8 max 7 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Neighs: 9.25000 ave 15 max 2 min +Histogram: 1 0 0 0 1 0 0 1 0 1 + +Total # of neighbors = 37 +Ave neighs/atom = 3.7000000 +Ave special neighs/atom = 3.6000000 +Neighbor list builds = 1000 +Dangerous builds = 0 + +write_data last_config.${number}.* nocoeff +write_data last_config.1.* nocoeff +System init for write_data ... +#write_restart last_config.${number}.* +Total wall time: 0:00:13 diff --git a/examples/PACKAGES/cgdna/examples/oxDNA2/duplex2/in.duplex2 b/examples/PACKAGES/cgdna/examples/oxDNA2/duplex2/in.duplex2 index b43ce6fd15..b57d5f09c1 100644 --- a/examples/PACKAGES/cgdna/examples/oxDNA2/duplex2/in.duplex2 +++ b/examples/PACKAGES/cgdna/examples/oxDNA2/duplex2/in.duplex2 @@ -8,7 +8,7 @@ units lj dimension 3 -newton off +newton on boundary p p p @@ -69,3 +69,4 @@ dump_modify out format line "%d %d %d %22.15le %22.15le %22.15le %d %d %d %22 run 1000000 write_data last_config.${number}.* nocoeff +#write_restart last_config.${number}.* diff --git a/examples/PACKAGES/cgdna/examples/oxDNA2/duplex2/log.27May21.duplex2.g++.1 b/examples/PACKAGES/cgdna/examples/oxDNA2/duplex2/log.27May21.duplex2.g++.1 deleted file mode 100644 index 6ad31311d6..0000000000 --- a/examples/PACKAGES/cgdna/examples/oxDNA2/duplex2/log.27May21.duplex2.g++.1 +++ /dev/null @@ -1,1182 +0,0 @@ -LAMMPS (27 May 2021) -variable number equal 2 -variable ofreq equal 1000 -variable efreq equal 1000 -variable T equal 0.1 -variable rhos equal 0.2 - -units lj - -dimension 3 - -newton off - -boundary p p p - -atom_style hybrid bond ellipsoid oxdna -WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (../atom_vec_hybrid.cpp:157) -atom_modify sort 0 1.0 - -# Pair interactions require lists of neighbours to be calculated -neighbor 2.0 bin -neigh_modify every 1 delay 0 check yes - -read_data data.duplex2 -Reading data file ... - orthogonal box = (-20.000000 -20.000000 -20.000000) to (20.000000 20.000000 20.000000) - 1 by 1 by 1 MPI processor grid - reading atoms ... - 16 atoms - reading velocities ... - 16 velocities - scanning bonds ... - 2 = max bonds/atom - 16 ellipsoids - reading bonds ... - 13 bonds -Finding 1-2 1-3 1-4 neighbors ... - special bond factors lj: 0 0 0 - special bond factors coul: 0 0 0 - 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 = 0.000 seconds - read_data CPU = 0.003 seconds - -set atom * mass 3.1575 -Setting atom values ... - 16 settings made for mass - -group all type 1 4 -16 atoms in group all - -# oxDNA2 bond interactions - FENE backbone -bond_style oxdna2/fene -bond_coeff * 2.0 0.25 0.7564 -special_bonds lj 0 1 1 -Finding 1-2 1-3 1-4 neighbors ... - special bond factors lj: 0 1 1 - special bond factors coul: 0 0 0 - 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 = 0.000 seconds - -# oxDNA2 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 0.75 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 0.75 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} ${rhos} 0.815 -pair_coeff * * oxdna2/dh 0.1 ${rhos} 0.815 -pair_coeff * * oxdna2/dh 0.1 0.2 0.815 - -# NVE ensemble -fix 1 all nve/asphere -fix 2 all langevin ${T} ${T} 2.5 457145 angmom 10 -fix 2 all langevin 0.1 ${T} 2.5 457145 angmom 10 -fix 2 all langevin 0.1 0.1 2.5 457145 angmom 10 - -timestep 1e-5 - -#comm_style tiled -fix 3 all balance 1000 1.03 shift xyz 10 1.03 -comm_modify cutoff 3.8 - -compute quat all property/atom quatw quati quatj quatk - -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}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz -dump out all custom 1000 out.${number}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz -dump out all custom 1000 out.2.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz -dump_modify out sort id -dump_modify out format line "%d %d %d %22.15le %22.15le %22.15le %d %d %d %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le" - -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 = 5.6389877 - ghost atom cutoff = 5.6389877 - binsize = 2.8194939, bins = 15 15 15 - 5 neighbor lists, perpetual/occasional/extra = 5 0 0 - (1) pair oxdna2/excv, perpetual - attributes: half, newton off - pair build: half/bin/newtoff - stencil: full/bin/3d - bin: standard - (2) pair oxdna2/hbond, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (3) pair oxdna2/xstk, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (4) pair oxdna2/coaxstk, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (5) pair oxdna2/dh, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none -WARNING: Communication cutoff adjusted to 5.638987723814632 (../comm.cpp:739) -0 ekin = 2.70475393009871 | erot = 2.80172072918779 | epot = -21.0482852787267 | etot = -15.5418106194402 -Per MPI rank memory allocation (min/avg/max) = 9.575 | 9.575 | 9.575 Mbytes -Step Temp E_pair E_mol TotEng Press Volume - 0 0.12021129 -1.3610384 0.045520537 -1.1464707 5.9660461e-05 64000 -1000 ekin = 2.70391570439002 | erot = 2.60396138194761 | epot = -20.892587006041 | etot = -15.5847099197034 -2000 ekin = 2.64635320949975 | erot = 2.53579824187029 | epot = -20.7791695875995 | etot = -15.5970181362294 -3000 ekin = 2.69752120400807 | erot = 2.55180306746824 | epot = -20.7137659040141 | etot = -15.4644416325378 -4000 ekin = 2.65388214447351 | erot = 2.47641299322464 | epot = -20.6794119976431 | etot = -15.5491168599449 -5000 ekin = 2.60025466050757 | erot = 2.2039059393524 | epot = -20.6560408696723 | etot = -15.8518802698123 -6000 ekin = 2.46901398821907 | erot = 2.47310200487733 | epot = -20.6350989412901 | etot = -15.6929829481937 -7000 ekin = 2.51574664182367 | erot = 2.31213437386206 | epot = -20.6631357493118 | etot = -15.8352547336261 -8000 ekin = 2.59690047628267 | erot = 2.32317845363663 | epot = -20.7152959922884 | etot = -15.7952170623691 -9000 ekin = 2.48618631858408 | erot = 2.08285633125494 | epot = -20.7950725844518 | etot = -16.2260299346128 -10000 ekin = 2.52115116499233 | erot = 2.20106084795614 | epot = -20.8992442032707 | etot = -16.1770321903222 -11000 ekin = 2.43147539619194 | erot = 2.4292761978595 | epot = -21.0249867006789 | etot = -16.1642351066275 -12000 ekin = 2.45333761568576 | erot = 2.52560307161098 | epot = -21.1588492672088 | etot = -16.179908579912 -13000 ekin = 2.53951720462344 | erot = 2.7465487700648 | epot = -21.2655112796489 | etot = -15.9794453049607 -14000 ekin = 2.5287482301222 | erot = 3.01239544645659 | epot = -21.3374765197331 | etot = -15.7963328431543 -15000 ekin = 2.63126849733546 | erot = 2.75804260501315 | epot = -21.3622375137172 | etot = -15.9729264113686 -16000 ekin = 2.53351081020597 | erot = 2.9515240146865 | epot = -21.3358982910483 | etot = -15.8508634661558 -17000 ekin = 2.57894891181708 | erot = 3.20567182477319 | epot = -21.2708322188655 | etot = -15.4862114822752 -18000 ekin = 2.48912656009911 | erot = 3.30514421758695 | epot = -21.1854964687721 | etot = -15.391225691086 -19000 ekin = 2.54963746369468 | erot = 3.12775559702552 | epot = -21.0796045258341 | etot = -15.4022114651139 -20000 ekin = 2.70343028147054 | erot = 3.48245634539085 | epot = -20.9620878080506 | etot = -14.7762011811892 -21000 ekin = 2.74008375980767 | erot = 3.49340976649893 | epot = -20.8605728519254 | etot = -14.6270793256188 -22000 ekin = 2.70619491966173 | erot = 3.39094503970526 | epot = -20.7832212738353 | etot = -14.6860813144683 -23000 ekin = 2.76977571935376 | erot = 2.96919161110174 | epot = -20.7244407619743 | etot = -14.9854734315188 -24000 ekin = 2.70661582607977 | erot = 2.7368811231863 | epot = -20.7053645378039 | etot = -15.2618675885378 -25000 ekin = 2.68754636497152 | erot = 2.61416599169544 | epot = -20.7064779461664 | etot = -15.4047655894994 -26000 ekin = 2.73235500408335 | erot = 2.73313459064972 | epot = -20.7277379348113 | etot = -15.2622483400782 -27000 ekin = 2.80776243953875 | erot = 2.57060961199333 | epot = -20.7536767854922 | etot = -15.3753047339601 -28000 ekin = 2.72026602469303 | erot = 2.48773762184112 | epot = -20.7972439765033 | etot = -15.5892403299692 -29000 ekin = 2.74993250614267 | erot = 2.43620019541717 | epot = -20.8845224755542 | etot = -15.6983897739944 -30000 ekin = 2.84727011110436 | erot = 2.55872515142542 | epot = -21.0029391367955 | etot = -15.5969438742657 -31000 ekin = 2.9373105145775 | erot = 2.68538653493624 | epot = -21.1441658724037 | etot = -15.52146882289 -32000 ekin = 3.11483472271262 | erot = 2.71833221771893 | epot = -21.3009630690853 | etot = -15.4677961286538 -33000 ekin = 3.420156896237 | erot = 3.01186958829685 | epot = -21.4445354747606 | etot = -15.0125089902268 -34000 ekin = 3.45714970534467 | erot = 3.34699175671057 | epot = -21.5750227937594 | etot = -14.7708813317042 -35000 ekin = 3.49497749393847 | erot = 3.14001434352622 | epot = -21.6604994386104 | etot = -15.0255076011457 -36000 ekin = 3.47204675153368 | erot = 2.84774400732499 | epot = -21.6891867301233 | etot = -15.3693959712647 -37000 ekin = 3.44180301616541 | erot = 2.56259280720522 | epot = -21.6709924941778 | etot = -15.6665966708072 -38000 ekin = 3.54821034228961 | erot = 2.44212751582542 | epot = -21.6265094810359 | etot = -15.6361716229209 -39000 ekin = 3.46871818671425 | erot = 2.3996020823067 | epot = -21.5379795382886 | etot = -15.6696592692677 -40000 ekin = 3.39697091933587 | erot = 2.06928828303179 | epot = -21.4180869184494 | etot = -15.9518277160818 -41000 ekin = 3.34648089211933 | erot = 2.10977053447765 | epot = -21.3088504303423 | etot = -15.8525990037453 -42000 ekin = 3.14017175730779 | erot = 2.61712762297441 | epot = -21.2075302208962 | etot = -15.450230840614 -43000 ekin = 3.05412713054855 | erot = 2.16422672116185 | epot = -21.1026514185808 | etot = -15.8842975668704 -44000 ekin = 2.8563652549228 | erot = 2.23456154398499 | epot = -21.0187138708968 | etot = -15.9277870719891 -45000 ekin = 2.71017763793129 | erot = 2.20442798009884 | epot = -20.9688571562277 | etot = -16.0542515381976 -46000 ekin = 2.80228666966602 | erot = 2.36912065742281 | epot = -20.9221917036258 | etot = -15.750784376537 -47000 ekin = 2.68398029783771 | erot = 2.30787382180577 | epot = -20.9147956898556 | etot = -15.9229415702121 -48000 ekin = 2.60361639221637 | erot = 2.16759706121354 | epot = -20.9378819526189 | etot = -16.166668499189 -49000 ekin = 2.6987952733265 | erot = 1.95331370371641 | epot = -20.9793801292351 | etot = -16.3272711521922 -50000 ekin = 2.78297818082632 | erot = 1.73866705563713 | epot = -21.0239873291857 | etot = -16.5023420927222 -51000 ekin = 2.79226298145989 | erot = 1.75750015205397 | epot = -21.0591817365135 | etot = -16.5094186029997 -52000 ekin = 2.93778678358835 | erot = 2.05248025310421 | epot = -21.1000263829064 | etot = -16.1097593462138 -53000 ekin = 2.93047021956224 | erot = 2.21318598351598 | epot = -21.1408129057595 | etot = -15.9971567026813 -54000 ekin = 2.95313738597265 | erot = 2.20797346738785 | epot = -21.1830307851602 | etot = -16.0219199317997 -55000 ekin = 2.98703149924487 | erot = 2.36965734625004 | epot = -21.2448833674046 | etot = -15.8881945219097 -56000 ekin = 2.9918847626884 | erot = 2.35374933057426 | epot = -21.3017374555429 | etot = -15.9561033622802 -57000 ekin = 3.04248410594257 | erot = 2.10923890188225 | epot = -21.3362725295755 | etot = -16.1845495217507 -58000 ekin = 2.98235297495945 | erot = 2.13409247728306 | epot = -21.3593231655096 | etot = -16.2428777132671 -59000 ekin = 2.91016949839304 | erot = 2.36822905479349 | epot = -21.3622398255745 | etot = -16.083841272388 -60000 ekin = 2.9725077920235 | erot = 2.54263250726515 | epot = -21.3342690818058 | etot = -15.8191287825172 -61000 ekin = 2.96790668494255 | erot = 2.48996902731659 | epot = -21.2724803895844 | etot = -15.8146046773253 -62000 ekin = 2.94610606099054 | erot = 2.18201665175963 | epot = -21.1879194614352 | etot = -16.059796748685 -63000 ekin = 3.02712147052615 | erot = 2.16093889178585 | epot = -21.0966584891443 | etot = -15.9085981268323 -64000 ekin = 3.20886369209217 | erot = 2.0693144064006 | epot = -21.0569971647534 | etot = -15.7788190662607 -65000 ekin = 3.22349334555756 | erot = 1.93510092297445 | epot = -21.0349289183421 | etot = -15.8763346498101 -66000 ekin = 3.10418207507132 | erot = 1.94339370515854 | epot = -21.0517453882432 | etot = -16.0041696080134 -67000 ekin = 3.12595764700021 | erot = 2.29857726165626 | epot = -21.1076206585503 | etot = -15.6830857498938 -68000 ekin = 2.99981867339099 | erot = 2.04147368191608 | epot = -21.1811986978272 | etot = -16.1399063425201 -69000 ekin = 2.93860333642774 | erot = 2.09583398354874 | epot = -21.2548061558297 | etot = -16.2203688358532 -70000 ekin = 2.94862796959938 | erot = 2.02427035214619 | epot = -21.3225756079774 | etot = -16.3496772862319 -71000 ekin = 2.95485075626802 | erot = 1.9804675253528 | epot = -21.3931478839353 | etot = -16.4578296023144 -72000 ekin = 3.03083521870645 | erot = 1.64033628981966 | epot = -21.4680680893692 | etot = -16.7968965808431 -73000 ekin = 3.20193349232362 | erot = 1.82676041495793 | epot = -21.5301957695024 | etot = -16.5015018622209 -74000 ekin = 3.22662444253097 | erot = 1.89227240506012 | epot = -21.5643738418553 | etot = -16.4454769942643 -75000 ekin = 3.28911018830876 | erot = 1.89872323449654 | epot = -21.5810306648804 | etot = -16.3931972420751 -76000 ekin = 3.29558374515735 | erot = 1.87444557500023 | epot = -21.5642338211322 | etot = -16.3942045009746 -77000 ekin = 3.54018909072077 | erot = 1.7572907653699 | epot = -21.5044360245146 | etot = -16.2069561684239 -78000 ekin = 3.54291076978584 | erot = 1.76974361090017 | epot = -21.4006101697986 | etot = -16.0879557891126 -79000 ekin = 3.54987455874813 | erot = 1.91515152695035 | epot = -21.2526696681999 | etot = -15.7876435825014 -80000 ekin = 3.44554692397026 | erot = 1.55785077520353 | epot = -21.1041761178578 | etot = -16.1007784186841 -81000 ekin = 3.39041332539999 | erot = 1.45777024027671 | epot = -20.9764951390215 | etot = -16.1283115733448 -82000 ekin = 3.28164787796649 | erot = 1.38380348431298 | epot = -20.899509162344 | etot = -16.2340578000645 -83000 ekin = 3.2711994674637 | erot = 1.61635220758894 | epot = -20.8682969771062 | etot = -15.9807453020535 -84000 ekin = 3.23767018514766 | erot = 1.58136727778769 | epot = -20.8558733748386 | etot = -16.0368359119032 -85000 ekin = 3.19513864200051 | erot = 1.64319108858878 | epot = -20.8419968518708 | etot = -16.0036671212815 -86000 ekin = 3.24896357270191 | erot = 1.89522046055132 | epot = -20.8328066333251 | etot = -15.6886226000718 -87000 ekin = 3.13174021654818 | erot = 1.94306423894154 | epot = -20.8481262288119 | etot = -15.7733217733222 -88000 ekin = 3.11122085279112 | erot = 1.78724048339194 | epot = -20.9059531901009 | etot = -16.0074918539178 -89000 ekin = 3.08381661724967 | erot = 1.63584870500638 | epot = -20.9715808309548 | etot = -16.2519155086988 -90000 ekin = 3.20313125753904 | erot = 1.94895881894576 | epot = -21.0671915523153 | etot = -15.9151014758305 -91000 ekin = 3.14651785772315 | erot = 2.26271277860543 | epot = -21.1780568094307 | etot = -15.7688261731021 -92000 ekin = 3.23402739820378 | erot = 2.38502646372715 | epot = -21.3058699018425 | etot = -15.6868160399115 -93000 ekin = 3.27864277718343 | erot = 2.22426372598659 | epot = -21.4112218809903 | etot = -15.9083153778203 -94000 ekin = 3.31438607736517 | erot = 2.13604324487189 | epot = -21.5023579935935 | etot = -16.0519286713564 -95000 ekin = 3.27323012344957 | erot = 2.3817868438853 | epot = -21.6160955797712 | etot = -15.9610786124363 -96000 ekin = 3.22326707535027 | erot = 2.54544679505643 | epot = -21.7318191046089 | etot = -15.9631052342022 -97000 ekin = 3.23424306839053 | erot = 2.64153427684313 | epot = -21.8458536800777 | etot = -15.9700763348441 -98000 ekin = 3.20883333988361 | erot = 2.67043755850074 | epot = -21.9495446261424 | etot = -16.070273727758 -99000 ekin = 3.11663851643537 | erot = 2.90733596256654 | epot = -22.0486791427266 | etot = -16.0247046637247 -100000 ekin = 3.03264321501926 | erot = 2.96946233520272 | epot = -22.1457931713674 | etot = -16.1436876211454 -101000 ekin = 2.95046281913221 | erot = 2.88464070608065 | epot = -22.2018281755497 | etot = -16.3667246503368 -102000 ekin = 2.85487641720317 | erot = 3.18352311497666 | epot = -22.1945156997858 | etot = -16.1561161676059 -103000 ekin = 2.83556367487544 | erot = 3.10626911100562 | epot = -22.1286684506118 | etot = -16.1868356647308 -104000 ekin = 2.74206313561189 | erot = 2.76469534508288 | epot = -22.0370967342097 | etot = -16.5303382535149 -105000 ekin = 2.68691210569757 | erot = 2.43510424243724 | epot = -21.9227484953522 | etot = -16.8007321472174 -106000 ekin = 2.5632306571111 | erot = 2.04976251036801 | epot = -21.8252352950753 | etot = -17.2122421275962 -107000 ekin = 2.45282193090847 | erot = 2.35578840258498 | epot = -21.7394205256345 | etot = -16.930810192141 -108000 ekin = 2.53861743899996 | erot = 2.41441398228762 | epot = -21.6772620188417 | etot = -16.7242305975541 -109000 ekin = 2.47502081207099 | erot = 2.24593310938323 | epot = -21.6325689491035 | etot = -16.9116150276492 -110000 ekin = 2.50321333342891 | erot = 1.86407174946136 | epot = -21.6221361025482 | etot = -17.2548510196579 -111000 ekin = 2.55274947911868 | erot = 1.93351998444029 | epot = -21.642435954763 | etot = -17.156166491204 -112000 ekin = 2.57554816024182 | erot = 1.85965001180021 | epot = -21.6646307305488 | etot = -17.2294325585067 -113000 ekin = 2.58422184546739 | erot = 1.6661260659466 | epot = -21.6825320885557 | etot = -17.4321841771417 -114000 ekin = 2.63767451071981 | erot = 1.86651684228484 | epot = -21.6875711888382 | etot = -17.1833798358336 -115000 ekin = 2.5585086928899 | erot = 1.95479352013927 | epot = -21.7088690741548 | etot = -17.1955668611256 -116000 ekin = 2.59960484914044 | erot = 1.98515359639084 | epot = -21.7399246709688 | etot = -17.1551662254375 -117000 ekin = 2.6364636182488 | erot = 2.15859263253909 | epot = -21.7790865447413 | etot = -16.9840302939534 -118000 ekin = 2.6722112411998 | erot = 2.07625368130402 | epot = -21.8132075002145 | etot = -17.0647425777106 -119000 ekin = 2.91085167645328 | erot = 1.98818490836518 | epot = -21.8375717289924 | etot = -16.9385351441739 -120000 ekin = 2.93975077154823 | erot = 1.99854094901667 | epot = -21.8494362428875 | etot = -16.9111445223226 -121000 ekin = 3.04700503953787 | erot = 2.15191677123412 | epot = -21.85263610441 | etot = -16.653714293638 -122000 ekin = 3.0197006563079 | erot = 2.09092735340922 | epot = -21.8688746811129 | etot = -16.7582466713958 -123000 ekin = 2.99309396144643 | erot = 1.76972828030718 | epot = -21.9045561644835 | etot = -17.1417339227298 -124000 ekin = 2.96321679602905 | erot = 1.96464026140175 | epot = -21.9325819137335 | etot = -17.0047248563027 -125000 ekin = 2.98312575423872 | erot = 1.64592593754597 | epot = -21.9608904634475 | etot = -17.3318387716628 -126000 ekin = 2.99097949215567 | erot = 1.75618745760138 | epot = -22.0097583194279 | etot = -17.2625913696708 -127000 ekin = 3.04267424627591 | erot = 1.84781956231799 | epot = -22.0474977427292 | etot = -17.1570039341353 -128000 ekin = 3.16299477926054 | erot = 1.98570527937052 | epot = -22.1060844986598 | etot = -16.9573844400288 -129000 ekin = 3.16426696344662 | erot = 1.97746137640529 | epot = -22.1606468653278 | etot = -17.0189185254759 -130000 ekin = 3.09082575381663 | erot = 2.52059065203424 | epot = -22.1892702662504 | etot = -16.5778538603996 -131000 ekin = 3.04363359740035 | erot = 2.76905383223607 | epot = -22.1941284862536 | etot = -16.3814410566171 -132000 ekin = 2.97799249868517 | erot = 2.58737442779091 | epot = -22.1487985926417 | etot = -16.5834316661656 -133000 ekin = 3.03410219436437 | erot = 2.49151216637022 | epot = -22.0390476094716 | etot = -16.513433248737 -134000 ekin = 2.97290518441653 | erot = 2.27955980622729 | epot = -21.9043568760918 | etot = -16.651891885448 -135000 ekin = 2.97882125899841 | erot = 2.36516672946397 | epot = -21.7588924186335 | etot = -16.4149044301711 -136000 ekin = 3.06225054874153 | erot = 1.85004987442537 | epot = -21.6100365266532 | etot = -16.6977361034863 -137000 ekin = 3.03515949013354 | erot = 1.79133727158631 | epot = -21.4833056014438 | etot = -16.656808839724 -138000 ekin = 2.98359986843838 | erot = 1.95427111240585 | epot = -21.3692118882269 | etot = -16.4313409073826 -139000 ekin = 3.00638756764291 | erot = 1.75390651791807 | epot = -21.2771971161583 | etot = -16.5169030305973 -140000 ekin = 2.9830152029022 | erot = 1.55293456918097 | epot = -21.208258242256 | etot = -16.6723084701728 -141000 ekin = 2.87341969180383 | erot = 1.62004287774022 | epot = -21.1593315472343 | etot = -16.6658689776903 -142000 ekin = 2.77198594269117 | erot = 1.82883994332524 | epot = -21.1253786225535 | etot = -16.5245527365371 -143000 ekin = 2.66544385214397 | erot = 1.70763016025297 | epot = -21.1194742186356 | etot = -16.7464002062387 -144000 ekin = 2.64364564452786 | erot = 2.02089778883362 | epot = -21.1558312252309 | etot = -16.4912877918694 -145000 ekin = 2.58320561695141 | erot = 2.33928617610571 | epot = -21.1972194246108 | etot = -16.2747276315537 -146000 ekin = 2.59582465617015 | erot = 2.39139100798266 | epot = -21.2181779484861 | etot = -16.2309622843333 -147000 ekin = 2.57433616776254 | erot = 2.62068830532513 | epot = -21.2035776919779 | etot = -16.0085532188902 -148000 ekin = 2.66661322554079 | erot = 2.64858494989764 | epot = -21.1567312792461 | etot = -15.8415331038077 -149000 ekin = 2.60767807433569 | erot = 2.2443534552845 | epot = -21.1005834026185 | etot = -16.2485518729983 -150000 ekin = 2.54139526377891 | erot = 2.28883985685592 | epot = -21.0349331020296 | etot = -16.2046979813948 -151000 ekin = 2.54322194136655 | erot = 2.35864839828535 | epot = -20.9724639116438 | etot = -16.0705935719919 -152000 ekin = 2.56796491103015 | erot = 2.43023333349196 | epot = -20.9157846601099 | etot = -15.9175864155878 -153000 ekin = 2.51372807626571 | erot = 2.39277188889786 | epot = -20.8708281017582 | etot = -15.9643281365947 -154000 ekin = 2.56425050300777 | erot = 2.55681269376796 | epot = -20.820806189713 | etot = -15.6997429929373 -155000 ekin = 2.54836883214872 | erot = 2.77382882086449 | epot = -20.7512322840952 | etot = -15.4290346310819 -156000 ekin = 2.5043034111557 | erot = 2.84536424459339 | epot = -20.6831823234817 | etot = -15.3335146677326 -157000 ekin = 2.50400336317658 | erot = 2.74300988092659 | epot = -20.6024983277711 | etot = -15.3554850836679 -158000 ekin = 2.46635677816755 | erot = 2.72725266952939 | epot = -20.3927742179106 | etot = -15.1991647702137 -159000 ekin = 2.41243392896904 | erot = 2.89017327284231 | epot = -20.3716899613966 | etot = -15.0690827595852 -160000 ekin = 2.44543789794343 | erot = 2.94805496717105 | epot = -20.5757394278764 | etot = -15.182246562762 -161000 ekin = 2.48584882392462 | erot = 3.0855000004303 | epot = -20.7243276115621 | etot = -15.1529787872072 -162000 ekin = 2.63092470794179 | erot = 2.84912777185641 | epot = -20.8061639431944 | etot = -15.3261114633962 -163000 ekin = 2.72019716465019 | erot = 2.95674331723606 | epot = -20.9203905101816 | etot = -15.2434500282953 -164000 ekin = 2.85144745755518 | erot = 2.79837544407189 | epot = -21.059920844175 | etot = -15.4100979425479 -165000 ekin = 3.01926698163447 | erot = 2.57598017599233 | epot = -21.2160748663888 | etot = -15.620827708762 -166000 ekin = 3.1597503290263 | erot = 2.53424140536847 | epot = -21.3722197077627 | etot = -15.6782279733679 -167000 ekin = 3.28010263683416 | erot = 2.66118639042397 | epot = -21.5168932797697 | etot = -15.5756042525116 -168000 ekin = 3.30088936113466 | erot = 2.65708015641673 | epot = -21.6596207437233 | etot = -15.7016512261719 -169000 ekin = 3.47029246215385 | erot = 2.25395751697306 | epot = -21.7742578136394 | etot = -16.0500078345125 -170000 ekin = 3.70050747267222 | erot = 2.16365167905449 | epot = -21.874839145911 | etot = -16.0106799941843 -171000 ekin = 3.84839140735084 | erot = 1.87628165448692 | epot = -21.9555399182122 | etot = -16.2308668563745 -172000 ekin = 3.95026415662096 | erot = 1.96481352720162 | epot = -21.9987319268215 | etot = -16.083654242999 -173000 ekin = 3.92397418949733 | erot = 2.14024865545683 | epot = -21.9962461659819 | etot = -15.9320233210278 -174000 ekin = 3.91787773957974 | erot = 2.15382550531679 | epot = -21.9649412516534 | etot = -15.8932380067568 -175000 ekin = 3.92478898493237 | erot = 1.81413864863455 | epot = -21.8860588210322 | etot = -16.1471311874653 -176000 ekin = 3.61843418337274 | erot = 1.68410090365154 | epot = -21.786103239384 | etot = -16.4835681523598 -177000 ekin = 3.4377743722168 | erot = 1.50869914434537 | epot = -21.6530103766415 | etot = -16.7065368600793 -178000 ekin = 3.29404805426692 | erot = 1.54702143204467 | epot = -21.5151124491373 | etot = -16.6740429628257 -179000 ekin = 3.15559273998204 | erot = 1.8346142003624 | epot = -21.384626452117 | etot = -16.3944195117726 -180000 ekin = 3.11144262168977 | erot = 1.96187195470704 | epot = -21.2631791815958 | etot = -16.1898646051989 -181000 ekin = 2.86058839708627 | erot = 1.9791666278232 | epot = -21.1736204719048 | etot = -16.3338654469954 -182000 ekin = 2.73358163055365 | erot = 2.08235166110568 | epot = -21.1163854347032 | etot = -16.3004521430439 -183000 ekin = 2.78667823921493 | erot = 2.14955927554272 | epot = -21.0704997912635 | etot = -16.1342622765058 -184000 ekin = 2.74700284417942 | erot = 2.17568363892107 | epot = -21.0417241927554 | etot = -16.1190377096549 -185000 ekin = 2.712067005484 | erot = 2.43154766133345 | epot = -21.0534073134643 | etot = -15.9097926466468 -186000 ekin = 2.70473969876207 | erot = 2.54763882184431 | epot = -21.0771037789773 | etot = -15.824725258371 -187000 ekin = 2.69011328843059 | erot = 2.42677059090821 | epot = -21.1334063747327 | etot = -16.0165224953939 -188000 ekin = 2.63139574425883 | erot = 2.47663409366879 | epot = -21.2056416357497 | etot = -16.0976117978221 -189000 ekin = 2.52625691649438 | erot = 2.3681103054878 | epot = -21.2763445168884 | etot = -16.3819772949062 -190000 ekin = 2.55070314102265 | erot = 2.46381370096641 | epot = -21.3751397733681 | etot = -16.3606229313791 -191000 ekin = 2.62917079754897 | erot = 2.67833301813009 | epot = -21.4532628428639 | etot = -16.1457590271848 -192000 ekin = 2.58870583923174 | erot = 3.04288815538934 | epot = -21.5216329873862 | etot = -15.8900389927651 -193000 ekin = 2.57473296407416 | erot = 2.98273386984072 | epot = -21.5752070232355 | etot = -16.0177401893206 -194000 ekin = 2.55188197567089 | erot = 3.53664565918029 | epot = -21.6029115846235 | etot = -15.5143839497724 -195000 ekin = 2.37005947654562 | erot = 3.88569194357622 | epot = -21.5199791042825 | etot = -15.2642276841606 -196000 ekin = 2.24643312652479 | erot = 3.89236383309536 | epot = -21.4290282307872 | etot = -15.2902312711671 -197000 ekin = 2.08212744149216 | erot = 3.73392747991452 | epot = -21.3909391389937 | etot = -15.574884217587 -198000 ekin = 1.99546802101167 | erot = 3.31869767813097 | epot = -21.3106385880562 | etot = -15.9964728889136 -199000 ekin = 1.88808259694768 | erot = 3.05651027418434 | epot = -21.1932358978994 | etot = -16.2486430267674 -200000 ekin = 1.86182600189617 | erot = 3.12152068869519 | epot = -21.1112046099847 | etot = -16.1278579193933 -201000 ekin = 1.97052135402485 | erot = 2.56337970690564 | epot = -21.081815037023 | etot = -16.5479139760925 -202000 ekin = 1.96444489641647 | erot = 2.52188298721408 | epot = -21.0909969362213 | etot = -16.6046690525908 -203000 ekin = 2.02727163636658 | erot = 2.40435818767024 | epot = -21.1422876293972 | etot = -16.7106578053604 -204000 ekin = 2.08583315864169 | erot = 2.40223613667985 | epot = -21.2224635405408 | etot = -16.7343942452193 -205000 ekin = 2.20775264966635 | erot = 2.45569503503489 | epot = -21.3216506287514 | etot = -16.6582029440502 -206000 ekin = 2.3252558114439 | erot = 2.44338569524396 | epot = -21.4263895154157 | etot = -16.6577480087279 -207000 ekin = 2.39884741653078 | erot = 2.19219588140548 | epot = -21.5586341308419 | etot = -16.9675908329056 -208000 ekin = 2.5417416133168 | erot = 2.02043086482636 | epot = -21.7018700931409 | etot = -17.1396976149977 -209000 ekin = 2.6346029520279 | erot = 2.00847282239021 | epot = -21.8765502984946 | etot = -17.2334745240765 -210000 ekin = 2.81803535020483 | erot = 2.15132327942401 | epot = -22.0655129469125 | etot = -17.0961543172836 -211000 ekin = 2.8544966933983 | erot = 2.00032723609073 | epot = -22.2569212397587 | etot = -17.4020973102697 -212000 ekin = 2.93298840099946 | erot = 2.18896574432203 | epot = -22.4295331026806 | etot = -17.3075789573591 -213000 ekin = 3.04393339596819 | erot = 2.16674803090435 | epot = -22.5865045861155 | etot = -17.3758231592429 -214000 ekin = 3.17687786434383 | erot = 1.9320460445079 | epot = -22.7049386266082 | etot = -17.5960147177564 -215000 ekin = 3.23140803215869 | erot = 1.91093387521923 | epot = -22.7702150399471 | etot = -17.6278731325691 -216000 ekin = 3.23213410508674 | erot = 1.8676094366755 | epot = -22.8077327389954 | etot = -17.7079891972331 -217000 ekin = 3.29951241617981 | erot = 1.99642477225938 | epot = -22.8230103446112 | etot = -17.527073156172 -218000 ekin = 3.29737584458636 | erot = 1.96274603890197 | epot = -22.8136249789525 | etot = -17.5535030954641 -219000 ekin = 3.23565881897553 | erot = 1.94555976805409 | epot = -22.8103460409254 | etot = -17.6291274538957 -220000 ekin = 3.19248478951652 | erot = 2.1454971546158 | epot = -22.8135403395689 | etot = -17.4755583954366 -221000 ekin = 3.08489658572221 | erot = 2.35182511982451 | epot = -22.7936924594888 | etot = -17.356970753942 -222000 ekin = 2.98911659742777 | erot = 2.24286093437231 | epot = -22.7593104849619 | etot = -17.5273329531618 -223000 ekin = 2.94028114747171 | erot = 2.45179850593564 | epot = -22.7094689680864 | etot = -17.3173893146791 -224000 ekin = 2.86327223103166 | erot = 2.45496570504129 | epot = -22.6840408073417 | etot = -17.3658028712688 -225000 ekin = 2.86217589447829 | erot = 2.64576978314411 | epot = -22.7094594459947 | etot = -17.2015137683723 -226000 ekin = 2.81421750908743 | erot = 2.65054275980961 | epot = -22.7920788909684 | etot = -17.3273186220714 -227000 ekin = 2.76125022534676 | erot = 2.53291854231086 | epot = -22.8714022097527 | etot = -17.577233442095 -228000 ekin = 2.78877138535049 | erot = 2.36581554391 | epot = -22.9403431333365 | etot = -17.785756204076 -229000 ekin = 2.72891406599667 | erot = 2.3676118984917 | epot = -22.9752057147158 | etot = -17.8786797502274 -230000 ekin = 2.73218055588349 | erot = 2.27179336612923 | epot = -22.9619591335888 | etot = -17.957985211576 -231000 ekin = 2.78238304060714 | erot = 2.56004300399624 | epot = -22.9015540669898 | etot = -17.5591280223865 -232000 ekin = 2.70574670734534 | erot = 2.20917728909302 | epot = -22.8024125768836 | etot = -17.8874885804452 -233000 ekin = 2.64840920464742 | erot = 2.10191715204331 | epot = -22.6817951010109 | etot = -17.9314687443202 -234000 ekin = 2.61941879874168 | erot = 1.89218225093232 | epot = -22.5506641543627 | etot = -18.0390631046887 -235000 ekin = 2.59340202709224 | erot = 1.81296941612975 | epot = -22.4559841307523 | etot = -18.0496126875303 -236000 ekin = 2.51387645324668 | erot = 1.87601834806579 | epot = -22.36020773658 | etot = -17.9703129352675 -237000 ekin = 2.4869760697627 | erot = 1.8872559853993 | epot = -22.2423219253942 | etot = -17.8680898702322 -238000 ekin = 2.4616064489039 | erot = 1.69677740799995 | epot = -22.1532316635744 | etot = -17.9948478066705 -239000 ekin = 2.42201063037747 | erot = 1.70150164392287 | epot = -22.1281108141978 | etot = -18.0045985398974 -240000 ekin = 2.37084323379687 | erot = 1.98736224075235 | epot = -22.1423976045622 | etot = -17.784192130013 -241000 ekin = 2.37738836540319 | erot = 2.31585984211781 | epot = -22.1830534944815 | etot = -17.4898052869605 -242000 ekin = 2.41676243464678 | erot = 2.5528014206363 | epot = -22.1811996624362 | etot = -17.2116358071531 -243000 ekin = 2.33148792530051 | erot = 2.76551405431946 | epot = -22.1959816056367 | etot = -17.0989796260167 -244000 ekin = 2.38360456402087 | erot = 2.74375775378546 | epot = -22.353019513755 | etot = -17.2256571959487 -245000 ekin = 2.33752620010189 | erot = 2.63541001293064 | epot = -22.5037249285206 | etot = -17.5307887154881 -246000 ekin = 2.25775984192156 | erot = 2.49145900746122 | epot = -22.6039669429677 | etot = -17.8547480935849 -247000 ekin = 2.20328096321354 | erot = 2.51295988229199 | epot = -22.6897860502885 | etot = -17.9735452047829 -248000 ekin = 2.112151354048 | erot = 2.38179652938581 | epot = -22.7654961945531 | etot = -18.2715483111193 -249000 ekin = 2.18103243553702 | erot = 2.12199506651665 | epot = -22.8086866218617 | etot = -18.5056591198081 -250000 ekin = 2.00642865007494 | erot = 2.13785268765967 | epot = -22.7981127674597 | etot = -18.6538314297251 -251000 ekin = 2.0081090206784 | erot = 2.15377771615681 | epot = -22.7541924896506 | etot = -18.5923057528154 -252000 ekin = 2.04967696381093 | erot = 2.10564030292912 | epot = -22.7175683002137 | etot = -18.5622510334737 -253000 ekin = 1.97178429049464 | erot = 2.56395759404191 | epot = -22.6833423138514 | etot = -18.1476004293148 -254000 ekin = 1.89998560000744 | erot = 2.7644634625402 | epot = -22.652550739486 | etot = -17.9881016769384 -255000 ekin = 1.92358808504085 | erot = 2.82321806552328 | epot = -22.6339519254389 | etot = -17.8871457748748 -256000 ekin = 1.8853792482747 | erot = 2.39478935532051 | epot = -22.6063238269834 | etot = -18.3261552233881 -257000 ekin = 1.89017314858323 | erot = 2.47354789341061 | epot = -22.5844642699129 | etot = -18.2207432279191 -258000 ekin = 2.03347535796375 | erot = 2.0639166704276 | epot = -22.5636266221106 | etot = -18.4662345937192 -259000 ekin = 2.08170419875297 | erot = 1.98311262235166 | epot = -22.5595893965745 | etot = -18.4947725754699 -260000 ekin = 2.15465691022489 | erot = 1.92890944309583 | epot = -22.5702550804875 | etot = -18.4866887271667 -261000 ekin = 2.1852590897665 | erot = 1.8066804326572 | epot = -22.5996038556691 | etot = -18.6076643332454 -262000 ekin = 2.39558735865994 | erot = 1.7710110990717 | epot = -22.6433503794796 | etot = -18.476751921748 -263000 ekin = 2.51566381481672 | erot = 1.74502710268517 | epot = -22.7083481578159 | etot = -18.4476572403141 -264000 ekin = 2.61294097754958 | erot = 1.72004349105586 | epot = -22.787072777371 | etot = -18.4540883087656 -265000 ekin = 2.69751103648208 | erot = 1.73596878524942 | epot = -22.876113825704 | etot = -18.4426340039725 -266000 ekin = 2.73317595749248 | erot = 2.00190945895265 | epot = -22.9815854287863 | etot = -18.2465000123412 -267000 ekin = 2.88777944401859 | erot = 2.03601396733327 | epot = -23.0741467375983 | etot = -18.1503533262464 -268000 ekin = 2.88428212564758 | erot = 2.3921025045242 | epot = -23.1701763705664 | etot = -17.8937917403946 -269000 ekin = 2.94011387527547 | erot = 2.47436168171159 | epot = -23.2463195301015 | etot = -17.8318439731145 -270000 ekin = 3.16907204765191 | erot = 2.44558507843772 | epot = -23.2623613561913 | etot = -17.6477042301017 -271000 ekin = 3.2333039510143 | erot = 2.22964844922974 | epot = -23.2347949376338 | etot = -17.7718425373897 -272000 ekin = 3.25903447141499 | erot = 2.27670268800702 | epot = -23.1776976604854 | etot = -17.6419605010634 -273000 ekin = 3.33084558602097 | erot = 2.3473050651847 | epot = -23.0897292017611 | etot = -17.4115785505554 -274000 ekin = 3.13365175221761 | erot = 2.28906991347369 | epot = -22.970791629232 | etot = -17.5480699635407 -275000 ekin = 3.06411601298027 | erot = 2.05657284383682 | epot = -22.8411592683854 | etot = -17.7204704115683 -276000 ekin = 3.00284299412667 | erot = 2.41503398631213 | epot = -22.700654835852 | etot = -17.2827778554132 -277000 ekin = 2.88988536066512 | erot = 2.56679455786094 | epot = -22.5600288715065 | etot = -17.1033489529804 -278000 ekin = 2.79983988341306 | erot = 2.44718365696948 | epot = -22.4337020220078 | etot = -17.1866784816253 -279000 ekin = 2.62025699943799 | erot = 2.34403355986971 | epot = -22.3217153271847 | etot = -17.357424767877 -280000 ekin = 2.65113378626865 | erot = 2.38211104337876 | epot = -22.213634072387 | etot = -17.1803892427396 -281000 ekin = 2.56011045257063 | erot = 2.14040765533489 | epot = -22.1467069298696 | etot = -17.446188821964 -282000 ekin = 2.46937295979428 | erot = 2.08425434958577 | epot = -22.1062066499082 | etot = -17.5525793405281 -283000 ekin = 2.44420819687498 | erot = 1.8804700883888 | epot = -22.0682236162877 | etot = -17.7435453310239 -284000 ekin = 2.39435456980274 | erot = 2.14903249361609 | epot = -22.0569027581283 | etot = -17.5135156947095 -285000 ekin = 2.3970352250904 | erot = 2.56964603915915 | epot = -22.0888499478263 | etot = -17.1221686835767 -286000 ekin = 2.43717149651532 | erot = 2.84247600307286 | epot = -22.1412346796126 | etot = -16.8615871800244 -287000 ekin = 2.31664233692346 | erot = 2.84674819551605 | epot = -22.1861386782241 | etot = -17.0227481457846 -288000 ekin = 2.26607109317387 | erot = 3.21299363478899 | epot = -22.2378784042867 | etot = -16.7588136763238 -289000 ekin = 2.29584076229561 | erot = 3.11249259323246 | epot = -22.2883115241199 | etot = -16.8799781685918 -290000 ekin = 2.2304990206166 | erot = 2.87013105088144 | epot = -22.31434015915 | etot = -17.213710087652 -291000 ekin = 2.21755828984435 | erot = 2.71274244030915 | epot = -22.3410646593233 | etot = -17.4107639291698 -292000 ekin = 2.21317296232834 | erot = 2.69582872791191 | epot = -22.3827626255974 | etot = -17.4737609353572 -293000 ekin = 2.23081262903896 | erot = 2.60204748252234 | epot = -22.4352222519782 | etot = -17.6023621404169 -294000 ekin = 2.26311425147052 | erot = 3.03410577179159 | epot = -22.4683441344049 | etot = -17.1711241111428 -295000 ekin = 2.28122075778682 | erot = 2.86887170599451 | epot = -22.4906039301706 | etot = -17.3405114663893 -296000 ekin = 2.26383415546926 | erot = 2.78467774936793 | epot = -22.512972044678 | etot = -17.4644601398408 -297000 ekin = 2.33825045335869 | erot = 2.98513561564364 | epot = -22.5191664894368 | etot = -17.1957804204345 -298000 ekin = 2.37786827340735 | erot = 2.85984647447046 | epot = -22.5058515980851 | etot = -17.2681368502073 -299000 ekin = 2.32052037098622 | erot = 2.69480633982959 | epot = -22.4889248916846 | etot = -17.4735981808687 -300000 ekin = 2.30322327761376 | erot = 2.72939848613209 | epot = -22.4591258064481 | etot = -17.4265040427023 -301000 ekin = 2.29995331731943 | erot = 2.60777958693866 | epot = -22.4102468930605 | etot = -17.5025139888024 -302000 ekin = 2.31454372799491 | erot = 2.67298740529848 | epot = -22.3501115787882 | etot = -17.3625804454948 -303000 ekin = 2.4057635722635 | erot = 2.41520690493577 | epot = -22.2832063980303 | etot = -17.462235920831 -304000 ekin = 2.35524162584705 | erot = 2.05432603043707 | epot = -22.2112103404667 | etot = -17.8016426841826 -305000 ekin = 2.30537591124517 | erot = 1.98023337779149 | epot = -22.1649123466498 | etot = -17.8793030576131 -306000 ekin = 2.32478727778818 | erot = 1.89519445956124 | epot = -22.1442852026109 | etot = -17.9243034652615 -307000 ekin = 2.41423624130649 | erot = 1.91431870573664 | epot = -22.1548620004649 | etot = -17.8263070534218 -308000 ekin = 2.44675290257478 | erot = 2.31210197406256 | epot = -22.2055558309842 | etot = -17.4467009543468 -309000 ekin = 2.45673374131202 | erot = 2.16129470434173 | epot = -22.2742892000821 | etot = -17.6562607544283 -310000 ekin = 2.5816765776324 | erot = 2.43846943017109 | epot = -22.3327423848022 | etot = -17.3125963769987 -311000 ekin = 2.52939449011354 | erot = 2.76106281819526 | epot = -22.3705094869032 | etot = -17.0800521785944 -312000 ekin = 2.52610661112941 | erot = 2.98071467503416 | epot = -22.3866205343173 | etot = -16.8797992481538 -313000 ekin = 2.5240567165484 | erot = 2.80377255965813 | epot = -22.4049055192049 | etot = -17.0770762429984 -314000 ekin = 2.65040443727043 | erot = 2.69900889453188 | epot = -22.3876700619111 | etot = -17.0382567301088 -315000 ekin = 2.74472815623847 | erot = 2.66340996418727 | epot = -22.3592685134388 | etot = -16.951130393013 -316000 ekin = 2.83270806183616 | erot = 2.68346240186182 | epot = -22.3041387808832 | etot = -16.7879683171853 -317000 ekin = 2.98267354986778 | erot = 2.49998910531225 | epot = -22.2250773416349 | etot = -16.7424146864549 -318000 ekin = 2.95159865011169 | erot = 2.46437525131283 | epot = -22.1605195993974 | etot = -16.7445456979729 -319000 ekin = 2.99544196834471 | erot = 2.37119170515196 | epot = -22.0922506560637 | etot = -16.725616982567 -320000 ekin = 3.12952415968031 | erot = 2.25302267428102 | epot = -22.019340284027 | etot = -16.6367934500656 -321000 ekin = 3.21184303812898 | erot = 2.03139593747186 | epot = -21.9793920725112 | etot = -16.7361530969103 -322000 ekin = 3.32994096856484 | erot = 2.34110893676891 | epot = -21.976319235169 | etot = -16.3052693298352 -323000 ekin = 3.41272790799865 | erot = 2.43631206380514 | epot = -22.0140123354235 | etot = -16.1649723636197 -324000 ekin = 3.63714885281349 | erot = 1.9465124176185 | epot = -22.088735892451 | etot = -16.505074622019 -325000 ekin = 3.64965023300834 | erot = 1.83594979903828 | epot = -22.1597106232423 | etot = -16.6741105911957 -326000 ekin = 3.7993132385246 | erot = 1.60564512903883 | epot = -22.2163199739485 | etot = -16.8113616063851 -327000 ekin = 3.85106864316211 | erot = 1.8544923321543 | epot = -22.2856422481554 | etot = -16.580081272839 -328000 ekin = 3.95505458701141 | erot = 2.12895030409338 | epot = -22.341235179965 | etot = -16.2572302888602 -329000 ekin = 3.96560356728828 | erot = 2.06124066393336 | epot = -22.375273676819 | etot = -16.3484294455974 -330000 ekin = 4.00004269284724 | erot = 2.01808790805426 | epot = -22.3671090028812 | etot = -16.3489784019797 -331000 ekin = 3.84205146855943 | erot = 1.89603876125699 | epot = -22.3128837484492 | etot = -16.5747935186328 -332000 ekin = 3.66184063362548 | erot = 2.39349988256136 | epot = -22.2576238736144 | etot = -16.2022833574276 -333000 ekin = 3.52628969259455 | erot = 2.20415103930269 | epot = -22.1847867511304 | etot = -16.4543460192331 -334000 ekin = 3.34377798013965 | erot = 2.36266544381965 | epot = -22.1376045131508 | etot = -16.4311610891915 -335000 ekin = 3.23745330446362 | erot = 2.56905504387933 | epot = -22.1187474004991 | etot = -16.3122390521561 -336000 ekin = 3.15020041660115 | erot = 2.76447823600581 | epot = -22.1164491906302 | etot = -16.2017705380232 -337000 ekin = 2.95647753165982 | erot = 3.39203265805591 | epot = -22.1578850568604 | etot = -15.8093748671446 -338000 ekin = 2.77494351817588 | erot = 3.38702940437079 | epot = -22.202861556972 | etot = -16.0408886344253 -339000 ekin = 2.56974792274944 | erot = 3.36393768621199 | epot = -22.2430377961408 | etot = -16.3093521871794 -340000 ekin = 2.54624997134431 | erot = 3.18838906080724 | epot = -22.2696997292611 | etot = -16.5350606971095 -341000 ekin = 2.46680453333096 | erot = 3.23666697035712 | epot = -22.271405486473 | etot = -16.5679339827849 -342000 ekin = 2.41970796988162 | erot = 3.10075257077717 | epot = -22.2625825508722 | etot = -16.7421220102134 -343000 ekin = 2.39134830962091 | erot = 2.99983011061325 | epot = -22.2626100438684 | etot = -16.8714316236342 -344000 ekin = 2.40072375544811 | erot = 3.07461576439211 | epot = -22.2332671874545 | etot = -16.7579276676142 -345000 ekin = 2.47818664391048 | erot = 3.0187860642563 | epot = -22.1765310886862 | etot = -16.6795583805194 -346000 ekin = 2.42322520039712 | erot = 2.49312120205076 | epot = -22.1072756725382 | etot = -17.1909292700903 -347000 ekin = 2.50705041682171 | erot = 2.52533205787059 | epot = -22.0719334103213 | etot = -17.039550935629 -348000 ekin = 2.50030685159476 | erot = 2.73825503551145 | epot = -22.0270671882385 | etot = -16.7885053011322 -349000 ekin = 2.60963103698133 | erot = 2.79443949989289 | epot = -21.9800449664782 | etot = -16.5759744296039 -350000 ekin = 2.57407872164997 | erot = 2.87849433187397 | epot = -21.9210551857959 | etot = -16.468482132272 -351000 ekin = 2.60900955228816 | erot = 2.47335254246402 | epot = -21.9029016387205 | etot = -16.8205395439683 -352000 ekin = 2.68632626573676 | erot = 2.16861659144726 | epot = -21.8932933758344 | etot = -17.0383505186504 -353000 ekin = 2.72806527094876 | erot = 2.21631476958766 | epot = -21.8949965382939 | etot = -16.9506164977575 -354000 ekin = 2.80926057411823 | erot = 2.29356292718614 | epot = -21.9255698630403 | etot = -16.8227463617359 -355000 ekin = 2.82955370341647 | erot = 2.23886374167674 | epot = -21.9739881370165 | etot = -16.9055706919233 -356000 ekin = 2.95318161283299 | erot = 2.20593846887508 | epot = -22.0378541396093 | etot = -16.8787340579012 -357000 ekin = 3.00516452100415 | erot = 2.39489434202976 | epot = -22.1045635884317 | etot = -16.7045047253978 -358000 ekin = 3.14013674094321 | erot = 2.81648025756423 | epot = -22.1940030034415 | etot = -16.237386004934 -359000 ekin = 3.24895307320306 | erot = 2.89756918684587 | epot = -22.2894356246554 | etot = -16.1429133646064 -360000 ekin = 3.29499898808933 | erot = 2.69446962924553 | epot = -22.3827935430047 | etot = -16.3933249256699 -361000 ekin = 3.31826252960456 | erot = 3.08121996997187 | epot = -22.3855376265962 | etot = -15.9860551270198 -362000 ekin = 3.22507380499808 | erot = 2.94494755594777 | epot = -22.1939077776813 | etot = -16.0238864167354 -363000 ekin = 3.31998300083524 | erot = 2.84571871387882 | epot = -22.1418339144076 | etot = -15.9761321996935 -364000 ekin = 3.46138826026378 | erot = 3.17267347021667 | epot = -22.2920001905049 | etot = -15.6579384600244 -365000 ekin = 3.41685157685527 | erot = 2.95127990795427 | epot = -22.240326005598 | etot = -15.8721945207884 -366000 ekin = 3.28889153330098 | erot = 2.68298751094302 | epot = -22.0917647614673 | etot = -16.1198857172233 -367000 ekin = 3.13188043782657 | erot = 2.32272362557592 | epot = -21.9624425815386 | etot = -16.5078385181361 -368000 ekin = 3.05635233611774 | erot = 2.49179825174051 | epot = -21.8924084965111 | etot = -16.3442579086529 -369000 ekin = 2.97979500179328 | erot = 2.09677594955095 | epot = -21.8535972953631 | etot = -16.7770263440189 -370000 ekin = 2.86265256457595 | erot = 2.27837964431441 | epot = -21.8636474872574 | etot = -16.722615278367 -371000 ekin = 2.81676366518709 | erot = 2.51005420363845 | epot = -21.8612307947661 | etot = -16.5344129259405 -372000 ekin = 2.89056214524116 | erot = 2.17924443857032 | epot = -21.8465926809761 | etot = -16.7767860971646 -373000 ekin = 2.8570298581495 | erot = 2.22607119851538 | epot = -21.8235708010655 | etot = -16.7404697444006 -374000 ekin = 2.69116258554315 | erot = 2.54595039875577 | epot = -21.8020300439681 | etot = -16.5649170596691 -375000 ekin = 2.65367735566843 | erot = 2.84882366948601 | epot = -21.7972775666776 | etot = -16.2947765415232 -376000 ekin = 2.56541501683978 | erot = 3.15381436306351 | epot = -21.8007765642059 | etot = -16.0815471843026 -377000 ekin = 2.51617117441618 | erot = 3.3450646638395 | epot = -21.7780898056687 | etot = -15.916853967413 -378000 ekin = 2.39886036582813 | erot = 3.14706842402749 | epot = -21.7384304892538 | etot = -16.1925016993981 -379000 ekin = 2.3253462058556 | erot = 2.94670382278376 | epot = -21.6782824657577 | etot = -16.4062324371184 -380000 ekin = 2.15266052745908 | erot = 3.4385709524693 | epot = -21.603829406221 | etot = -16.0125979262926 -381000 ekin = 2.13714114193707 | erot = 3.11249169114188 | epot = -21.5367992698036 | etot = -16.2871664367247 -382000 ekin = 2.05496339747556 | erot = 3.44869747601523 | epot = -21.4764708985237 | etot = -15.972810025033 -383000 ekin = 2.03169806552601 | erot = 3.38753191033151 | epot = -21.41731912066 | etot = -15.9980891448025 -384000 ekin = 1.95364649921204 | erot = 3.35746983585197 | epot = -21.3597667304036 | etot = -16.0486503953396 -385000 ekin = 1.95295295831859 | erot = 3.20059142565729 | epot = -21.3242192311683 | etot = -16.1706748471924 -386000 ekin = 2.03545459887455 | erot = 2.63337254678625 | epot = -21.3197581171679 | etot = -16.6509309715071 -387000 ekin = 2.08744315207298 | erot = 2.67515413940826 | epot = -21.3219783057837 | etot = -16.5593810143025 -388000 ekin = 2.10460844408253 | erot = 2.63750027619805 | epot = -21.3534873824529 | etot = -16.6113786621724 -389000 ekin = 2.13617356385001 | erot = 2.49874264909327 | epot = -21.4010667143315 | etot = -16.7661505013883 -390000 ekin = 2.21418863130718 | erot = 2.61354129728496 | epot = -21.4597800849526 | etot = -16.6320501563605 -391000 ekin = 2.30830767897515 | erot = 2.4215513814523 | epot = -21.5215483863442 | etot = -16.7916893259168 -392000 ekin = 2.30978428581522 | erot = 2.27021166226852 | epot = -21.5693953401794 | etot = -16.9893993920957 -393000 ekin = 2.43507049787362 | erot = 2.19525621528512 | epot = -21.6165022301659 | etot = -16.9861755170072 -394000 ekin = 2.48175272100126 | erot = 1.97403757750059 | epot = -21.643553588929 | etot = -17.1877632904271 -395000 ekin = 2.57078024352592 | erot = 1.94477022107788 | epot = -21.7032003447496 | etot = -17.1876498801457 -396000 ekin = 2.63856854694597 | erot = 2.15467094485357 | epot = -21.7518329108742 | etot = -16.9585934190747 -397000 ekin = 2.67333204158365 | erot = 2.1041553022136 | epot = -21.787492252614 | etot = -17.0100049088167 -398000 ekin = 2.7165721744556 | erot = 2.27260876442706 | epot = -21.7955669580493 | etot = -16.8063860191666 -399000 ekin = 2.74052903416011 | erot = 1.98188508417864 | epot = -21.7850112801672 | etot = -17.0625971618285 -400000 ekin = 2.72461700644124 | erot = 1.79309630627408 | epot = -21.7479203148977 | etot = -17.2302070021823 -401000 ekin = 2.67821010319074 | erot = 1.80652566016293 | epot = -21.698608702759 | etot = -17.2138729394054 -402000 ekin = 2.66678843641966 | erot = 1.99143851830836 | epot = -21.6166886330482 | etot = -16.9584616783202 -403000 ekin = 2.71498615143731 | erot = 2.00496282624765 | epot = -21.5303765730254 | etot = -16.8104275953404 -404000 ekin = 2.72798047530906 | erot = 1.97802766069345 | epot = -21.4249267789287 | etot = -16.7189186429262 -405000 ekin = 2.65655813266529 | erot = 1.93167942695887 | epot = -21.3111486584607 | etot = -16.7229110988365 -406000 ekin = 2.60702986991693 | erot = 1.76285472093939 | epot = -21.1926812354134 | etot = -16.8227966445571 -407000 ekin = 2.48234362601344 | erot = 1.89687727619143 | epot = -21.0701942151536 | etot = -16.6909733129487 -408000 ekin = 2.49227529739275 | erot = 2.21804348518165 | epot = -20.9209091795071 | etot = -16.2105903969327 -409000 ekin = 2.2814751296365 | erot = 2.33822783370113 | epot = -20.7906871723623 | etot = -16.1709842090246 -410000 ekin = 2.17062635902599 | erot = 2.33410289107624 | epot = -20.7498754299763 | etot = -16.245146179874 -411000 ekin = 2.17272870653954 | erot = 2.21566346266576 | epot = -20.7111946304982 | etot = -16.3228024612929 -412000 ekin = 2.18233973422082 | erot = 1.9503355575729 | epot = -20.6834214582715 | etot = -16.5507461664778 -413000 ekin = 2.30890718881929 | erot = 2.07021554036486 | epot = -20.6873588522823 | etot = -16.3082361230982 -414000 ekin = 2.33564543866434 | erot = 1.99840226970561 | epot = -20.7252533334275 | etot = -16.3912056250575 -415000 ekin = 2.3828428990009 | erot = 2.11597172640877 | epot = -20.8097694536975 | etot = -16.3109548282878 -416000 ekin = 2.4891981967793 | erot = 2.33259772891839 | epot = -20.9508447049435 | etot = -16.1290487792458 -417000 ekin = 2.54526036986856 | erot = 2.55910512686826 | epot = -21.1274289862993 | etot = -16.0230634895625 -418000 ekin = 2.51632809206367 | erot = 2.72037030682998 | epot = -21.2997759305309 | etot = -16.0630775316373 -419000 ekin = 2.67295573593454 | erot = 2.77715355803624 | epot = -21.4556263294562 | etot = -16.0055170354854 -420000 ekin = 2.85018483582368 | erot = 2.31598006691992 | epot = -21.5980960673048 | etot = -16.4319311645612 -421000 ekin = 2.96837524337248 | erot = 2.6268245252954 | epot = -21.7546670845076 | etot = -16.1594673158397 -422000 ekin = 3.19012922154569 | erot = 2.84396098635293 | epot = -21.9215374215569 | etot = -15.8874472136583 -423000 ekin = 3.36893935507836 | erot = 2.63026872290732 | epot = -22.0572951448102 | etot = -16.0580870668246 -424000 ekin = 3.56949208720939 | erot = 2.47035354176304 | epot = -22.1637806318815 | etot = -16.1239350029091 -425000 ekin = 3.74058915148745 | erot = 2.35112257121758 | epot = -22.2380669505815 | etot = -16.1463552278764 -426000 ekin = 3.80317641902157 | erot = 2.35606913247661 | epot = -22.2959429720034 | etot = -16.1366974205052 -427000 ekin = 3.84305942013392 | erot = 2.33548874740528 | epot = -22.3376365509403 | etot = -16.1590883834011 -428000 ekin = 3.83870631322379 | erot = 2.23506863760186 | epot = -22.3684501057751 | etot = -16.2946751549495 -429000 ekin = 3.88817033525596 | erot = 2.49183581120231 | epot = -22.3756888085914 | etot = -15.9956826621331 -430000 ekin = 3.80889051818661 | erot = 2.40484189761628 | epot = -22.3570018637867 | etot = -16.1432694479838 -431000 ekin = 3.77310947248878 | erot = 2.27913524660278 | epot = -22.3205980214877 | etot = -16.2683533023961 -432000 ekin = 3.52274921334608 | erot = 2.24573259199209 | epot = -22.2753655924894 | etot = -16.5068837871512 -433000 ekin = 3.46705236442823 | erot = 2.20376216835521 | epot = -22.2487474226526 | etot = -16.5779328898691 -434000 ekin = 3.3190237946751 | erot = 2.11029295350201 | epot = -22.2098823317896 | etot = -16.7805655836125 -435000 ekin = 3.17487375029747 | erot = 2.50022517053558 | epot = -22.1671631710258 | etot = -16.4920642501928 -436000 ekin = 3.02349956092836 | erot = 2.40764251188797 | epot = -22.1302532198703 | etot = -16.699111147054 -437000 ekin = 2.8274843272161 | erot = 2.14344362630262 | epot = -22.1006119384222 | etot = -17.1296839849035 -438000 ekin = 2.76339787793449 | erot = 2.419050805213 | epot = -22.0957010825607 | etot = -16.9132523994132 -439000 ekin = 2.6719888655247 | erot = 2.59491616836517 | epot = -22.1135007428951 | etot = -16.8465957090052 -440000 ekin = 2.51284986257035 | erot = 2.91174228785256 | epot = -22.1427877988881 | etot = -16.7181956484652 -441000 ekin = 2.50780828634487 | erot = 2.72902768068024 | epot = -22.1697146510927 | etot = -16.9328786840676 -442000 ekin = 2.44873015400876 | erot = 2.74922432089642 | epot = -22.2054533182394 | etot = -17.0074988433342 -443000 ekin = 2.38093647463546 | erot = 2.64154199429497 | epot = -22.2472480992723 | etot = -17.2247696303419 -444000 ekin = 2.3836651928718 | erot = 2.67137923733314 | epot = -22.2750222251913 | etot = -17.2199777949864 -445000 ekin = 2.40684373898638 | erot = 2.59567738953056 | epot = -22.2857281482667 | etot = -17.2832070197498 -446000 ekin = 2.36082009501178 | erot = 2.73001014061349 | epot = -22.2789998471501 | etot = -17.1881696115248 -447000 ekin = 2.36605795906985 | erot = 2.58257112673036 | epot = -22.296084006631 | etot = -17.3474549208308 -448000 ekin = 2.32165762068431 | erot = 2.36145535918737 | epot = -22.3211882050734 | etot = -17.6380752252017 -449000 ekin = 2.44203969267613 | erot = 2.62540304636683 | epot = -22.3026387988317 | etot = -17.2351960597888 -450000 ekin = 2.51099258071366 | erot = 2.64840657329928 | epot = -22.267592439271 | etot = -17.1081932852581 -451000 ekin = 2.50793019457285 | erot = 2.96188202684451 | epot = -22.2417686447217 | etot = -16.7719564233044 -452000 ekin = 2.51543909198851 | erot = 2.97645802250506 | epot = -22.1947639118422 | etot = -16.7028667973486 -453000 ekin = 2.48027617072946 | erot = 2.57675545715338 | epot = -22.1151189784502 | etot = -17.0580873505673 -454000 ekin = 2.53738257378355 | erot = 2.32076068281048 | epot = -22.0114335109913 | etot = -17.1532902543973 -455000 ekin = 2.40824460563841 | erot = 2.52466300048405 | epot = -21.9140685033281 | etot = -16.9811608972056 -456000 ekin = 2.48089669783941 | erot = 2.44995767624609 | epot = -21.8323732399429 | etot = -16.9015188658574 -457000 ekin = 2.41775201722807 | erot = 2.40996718790043 | epot = -21.7728619497125 | etot = -16.945142744584 -458000 ekin = 2.47981300263281 | erot = 2.17375208123342 | epot = -21.7127229794164 | etot = -17.0591578955502 -459000 ekin = 2.50098429139872 | erot = 2.13049458828883 | epot = -21.6581010444978 | etot = -17.0266221648102 -460000 ekin = 2.38145892905012 | erot = 1.94162891941082 | epot = -21.6082620378702 | etot = -17.2851741894092 -461000 ekin = 2.33337517008614 | erot = 1.98667402531269 | epot = -21.5649964210082 | etot = -17.2449472256094 -462000 ekin = 2.28227781413454 | erot = 1.78636859811698 | epot = -21.553299713963 | etot = -17.4846533017115 -463000 ekin = 2.31407904587662 | erot = 1.75082487007379 | epot = -21.5758125934728 | etot = -17.5109086775224 -464000 ekin = 2.33760733880305 | erot = 1.97752071149097 | epot = -21.6288036107042 | etot = -17.3136755604102 -465000 ekin = 2.35344133595334 | erot = 1.91505497900085 | epot = -21.7041801943282 | etot = -17.435683879374 -466000 ekin = 2.42854776892495 | erot = 1.75072628953255 | epot = -21.7819960540267 | etot = -17.6027219955692 -467000 ekin = 2.46288459947455 | erot = 1.78816598264993 | epot = -21.8507036001171 | etot = -17.5996530179926 -468000 ekin = 2.43969802378134 | erot = 1.72898452339381 | epot = -21.9015694636234 | etot = -17.7328869164483 -469000 ekin = 2.54376807882612 | erot = 1.93023555616042 | epot = -21.9541799518686 | etot = -17.4801763168821 -470000 ekin = 2.63326744382507 | erot = 1.50609058500135 | epot = -21.9819116677654 | etot = -17.842553638939 -471000 ekin = 2.65978116714121 | erot = 1.70311641290859 | epot = -21.9987201136985 | etot = -17.6358225336487 -472000 ekin = 2.69971587804205 | erot = 1.8009932352239 | epot = -22.0027803172691 | etot = -17.5020712040031 -473000 ekin = 2.72512699348222 | erot = 2.02324872686538 | epot = -22.0030224491709 | etot = -17.2546467288233 -474000 ekin = 2.8407241273446 | erot = 2.21383290314944 | epot = -21.9941738614503 | etot = -16.9396168309562 -475000 ekin = 2.80675445958342 | erot = 1.9022077441246 | epot = -21.9850696381233 | etot = -17.2761074344153 -476000 ekin = 2.72360114140089 | erot = 2.00284464538934 | epot = -21.9892397336858 | etot = -17.2627939468956 -477000 ekin = 2.84056500761867 | erot = 1.91820766145655 | epot = -22.0039582079798 | etot = -17.2451855389045 -478000 ekin = 2.79479136762923 | erot = 2.33508343932096 | epot = -22.00732044934 | etot = -16.8774456423898 -479000 ekin = 2.68385324315871 | erot = 2.16409914969161 | epot = -21.9972664623617 | etot = -17.1493140695114 -480000 ekin = 2.70919062871922 | erot = 2.22019074837664 | epot = -21.9751418417902 | etot = -17.0457604646944 -481000 ekin = 2.63307386350591 | erot = 1.99280181185976 | epot = -21.930382642354 | etot = -17.3045069669883 -482000 ekin = 2.59315858027254 | erot = 2.21899648577216 | epot = -21.8738249715991 | etot = -17.0616699055543 -483000 ekin = 2.47046920651423 | erot = 2.31431109078702 | epot = -21.8097795572383 | etot = -17.0249992599371 -484000 ekin = 2.53508822055565 | erot = 2.47424748553162 | epot = -21.717582839324 | etot = -16.7082471332367 -485000 ekin = 2.50485650643252 | erot = 2.32403296584736 | epot = -21.6361062693713 | etot = -16.8072167970914 -486000 ekin = 2.47721144858919 | erot = 2.13567134935204 | epot = -21.5220454766263 | etot = -16.909162678685 -487000 ekin = 2.37724853790766 | erot = 2.18943698926619 | epot = -21.3143250794171 | etot = -16.7476395522432 -488000 ekin = 2.48818613181585 | erot = 1.88306237250916 | epot = -21.3116084588705 | etot = -16.9403599545454 -489000 ekin = 2.74982657944148 | erot = 1.89187656286088 | epot = -21.4756253900909 | etot = -16.8339222477885 -490000 ekin = 2.8446680042418 | erot = 1.71237058668201 | epot = -21.5263774576819 | etot = -16.9693388667581 -491000 ekin = 2.85737105202647 | erot = 1.55281245576843 | epot = -21.5086751027881 | etot = -17.0984915949932 -492000 ekin = 2.90983632457446 | erot = 1.91497206116271 | epot = -21.5279430025224 | etot = -16.7031346167852 -493000 ekin = 2.89079796015651 | erot = 2.10766085424332 | epot = -21.5508401314459 | etot = -16.5523813170461 -494000 ekin = 2.90235816901155 | erot = 1.94029226116637 | epot = -21.5811303529853 | etot = -16.7384799228073 -495000 ekin = 2.87250026921941 | erot = 1.80307251979098 | epot = -21.6111333229181 | etot = -16.9355605339077 -496000 ekin = 2.90478694209773 | erot = 1.72383486079645 | epot = -21.6487754892898 | etot = -17.0201536863956 -497000 ekin = 2.79889384992189 | erot = 1.75660961047807 | epot = -21.6748215786368 | etot = -17.1193181182368 -498000 ekin = 2.74060640404878 | erot = 1.89888258825447 | epot = -21.7102647961437 | etot = -17.0707758038405 -499000 ekin = 2.80294847124273 | erot = 2.31213970127628 | epot = -21.7484718969958 | etot = -16.6333837244768 -500000 ekin = 2.83514351912433 | erot = 2.19332479656724 | epot = -21.7847476520866 | etot = -16.756279336395 -501000 ekin = 2.85410564762384 | erot = 2.42583012042736 | epot = -21.8174128447107 | etot = -16.5374770766595 -502000 ekin = 2.87283408161156 | erot = 2.50841092791887 | epot = -21.8423925146404 | etot = -16.46114750511 -503000 ekin = 2.94443013466719 | erot = 2.36313582629975 | epot = -21.8519587007927 | etot = -16.5443927398257 -504000 ekin = 2.98534964558865 | erot = 2.41275211835278 | epot = -21.8136647277169 | etot = -16.4155629637754 -505000 ekin = 3.10846911992712 | erot = 2.13573452517232 | epot = -21.7537837267859 | etot = -16.5095800816865 -506000 ekin = 3.09786641402203 | erot = 2.01700572313853 | epot = -21.704980465629 | etot = -16.5901083284684 -507000 ekin = 3.16348616847776 | erot = 1.94949346287655 | epot = -21.6672353473606 | etot = -16.5542557160063 -508000 ekin = 3.07061633092943 | erot = 2.13446212006009 | epot = -21.6350846399512 | etot = -16.4300061889617 -509000 ekin = 3.1290746647534 | erot = 2.35272620108262 | epot = -21.6205801924064 | etot = -16.1387793265704 -510000 ekin = 3.02451400178539 | erot = 2.25242701385277 | epot = -21.6251089836147 | etot = -16.3481679679765 -511000 ekin = 2.94040580941463 | erot = 2.31948438934906 | epot = -21.6216965431392 | etot = -16.3618063443755 -512000 ekin = 2.94467119608427 | erot = 2.24306810877191 | epot = -21.5962799069271 | etot = -16.408540602071 -513000 ekin = 2.877517425685 | erot = 2.415414442973 | epot = -21.5773819493338 | etot = -16.2844500806758 -514000 ekin = 2.87859810419301 | erot = 2.53612885093571 | epot = -21.5886910612355 | etot = -16.1739641061068 -515000 ekin = 2.65152076844877 | erot = 2.70952186913731 | epot = -21.612623025511 | etot = -16.2515803879249 -516000 ekin = 2.77253963034854 | erot = 3.11116882765854 | epot = -21.6107374310222 | etot = -15.7270289730151 -517000 ekin = 2.76572402179399 | erot = 2.98569828005596 | epot = -21.5945323230581 | etot = -15.8431100212081 -518000 ekin = 2.7008206456695 | erot = 2.94453329815972 | epot = -21.5767297354897 | etot = -15.9313757916605 -519000 ekin = 2.54482845466835 | erot = 2.66065301480809 | epot = -21.550873009667 | etot = -16.3453915401906 -520000 ekin = 2.45944414333513 | erot = 2.60592783176574 | epot = -21.5130137565189 | etot = -16.4476417814181 -521000 ekin = 2.40695980994532 | erot = 2.63220992355656 | epot = -21.4828393267846 | etot = -16.4436695932827 -522000 ekin = 2.52378769907082 | erot = 2.5606649708313 | epot = -21.4628073945547 | etot = -16.3783547246526 -523000 ekin = 2.47704387064711 | erot = 2.27847516566856 | epot = -21.3936943383584 | etot = -16.6381753020428 -524000 ekin = 2.45003418957973 | erot = 2.35140218073637 | epot = -21.2843636599242 | etot = -16.4829272896081 -525000 ekin = 2.36142621667685 | erot = 2.56683372922449 | epot = -21.3738770732935 | etot = -16.4456171273921 -526000 ekin = 2.41274041153279 | erot = 2.62143474643711 | epot = -21.5186087776708 | etot = -16.4844336197009 -527000 ekin = 2.51690607418079 | erot = 2.50693092291703 | epot = -21.5243590814524 | etot = -16.5005220843546 -528000 ekin = 2.54770211426177 | erot = 2.53999552090169 | epot = -21.5164154929441 | etot = -16.4287178577806 -529000 ekin = 2.47536749790361 | erot = 2.56875642748168 | epot = -21.5117161086094 | etot = -16.4675921832241 -530000 ekin = 2.58038897425517 | erot = 3.01233807443761 | epot = -21.51906057773 | etot = -15.9263335290372 -531000 ekin = 2.65054894724649 | erot = 2.80448099540854 | epot = -21.5589351824931 | etot = -16.1039052398381 -532000 ekin = 2.66965242144118 | erot = 2.74119638755984 | epot = -21.6464179501738 | etot = -16.2355691411728 -533000 ekin = 2.72770786142518 | erot = 2.77844536173269 | epot = -21.7626441239341 | etot = -16.2564909007762 -534000 ekin = 2.64182362572789 | erot = 3.16792870118696 | epot = -21.9259934897415 | etot = -16.1162411628266 -535000 ekin = 2.66520124770253 | erot = 3.2879171249754 | epot = -22.0889762146499 | etot = -16.1358578419719 -536000 ekin = 2.62601876922159 | erot = 3.30261897461137 | epot = -22.2457512656683 | etot = -16.3171135218353 -537000 ekin = 2.69839345537236 | erot = 3.42813769244414 | epot = -22.4210021127572 | etot = -16.2944709649407 -538000 ekin = 2.66760385526424 | erot = 3.62303132590558 | epot = -22.591355025516 | etot = -16.3007198443462 -539000 ekin = 2.67321194398888 | erot = 3.60397197005577 | epot = -22.7197786083617 | etot = -16.442594694317 -540000 ekin = 2.61847962179691 | erot = 3.5981459306722 | epot = -22.8058567264861 | etot = -16.589231174017 -541000 ekin = 2.6718641974379 | erot = 3.32667413558402 | epot = -22.8335693145219 | etot = -16.8350309815 -542000 ekin = 2.70747491915389 | erot = 3.0111564589795 | epot = -22.8115452943438 | etot = -17.0929139162104 -543000 ekin = 2.54644874759658 | erot = 2.82723025266225 | epot = -22.7664572430856 | etot = -17.3927782428268 -544000 ekin = 2.5463938428872 | erot = 2.51742249196045 | epot = -22.7350779454406 | etot = -17.6712616105929 -545000 ekin = 2.56168013748318 | erot = 2.65611713884647 | epot = -22.7023384195507 | etot = -17.484541143221 -546000 ekin = 2.5816053409223 | erot = 2.38787600628575 | epot = -22.6704542470139 | etot = -17.7009728998058 -547000 ekin = 2.61211462803719 | erot = 2.34648461296472 | epot = -22.6334663710585 | etot = -17.6748671300566 -548000 ekin = 2.61848748301373 | erot = 2.55163104207081 | epot = -22.609768517203 | etot = -17.4396499921185 -549000 ekin = 2.67184047302148 | erot = 2.60680496690166 | epot = -22.6113862974879 | etot = -17.3327408575648 -550000 ekin = 2.72277931598591 | erot = 2.65040849078669 | epot = -22.6203600824213 | etot = -17.2471722756487 -551000 ekin = 2.74305353489299 | erot = 2.80075659039574 | epot = -22.6177232617524 | etot = -17.0739131364637 -552000 ekin = 2.81751360269261 | erot = 2.75287635518208 | epot = -22.6023118767284 | etot = -17.0319219188537 -553000 ekin = 2.79227730256403 | erot = 2.56192872740986 | epot = -22.5537272638583 | etot = -17.1995212338845 -554000 ekin = 2.73534601404039 | erot = 2.65053323061235 | epot = -22.4791077870362 | etot = -17.0932285423835 -555000 ekin = 2.63887069330074 | erot = 2.60099744506886 | epot = -22.3836014529606 | etot = -17.143733314591 -556000 ekin = 2.58795922731594 | erot = 2.83939231122779 | epot = -22.324279926465 | etot = -16.8969283879212 -557000 ekin = 2.47840947592902 | erot = 2.83134609082774 | epot = -22.3241590735317 | etot = -17.0144035067749 -558000 ekin = 2.40468725505321 | erot = 2.93322561456053 | epot = -22.2772491751351 | etot = -16.9393363055213 -559000 ekin = 2.41820823948273 | erot = 2.86089187346752 | epot = -22.2036329910433 | etot = -16.9245328780931 -560000 ekin = 2.39662020313128 | erot = 2.57730341735948 | epot = -22.1373821619364 | etot = -17.1634585414457 -561000 ekin = 2.41616568173907 | erot = 2.43139941603541 | epot = -22.060651028694 | etot = -17.2130859309196 -562000 ekin = 2.32711122790885 | erot = 2.68540878415341 | epot = -22.0362236088757 | etot = -17.0237035968134 -563000 ekin = 2.40105509630151 | erot = 2.62423602861762 | epot = -22.0398518714974 | etot = -17.0145607465783 -564000 ekin = 2.5062266422146 | erot = 2.4928348217893 | epot = -22.0598046960841 | etot = -17.0607432320802 -565000 ekin = 2.51273313956208 | erot = 2.47207361692511 | epot = -22.0899214253432 | etot = -17.1051146688561 -566000 ekin = 2.45555537786091 | erot = 2.30821557149137 | epot = -22.1147098672023 | etot = -17.35093891785 -567000 ekin = 2.48507699437162 | erot = 2.03226369059631 | epot = -22.1483465792775 | etot = -17.6310058943096 -568000 ekin = 2.44600711349195 | erot = 2.1681878009117 | epot = -22.171561314542 | etot = -17.5573664001384 -569000 ekin = 2.41496567776287 | erot = 2.08307839560009 | epot = -22.1893617136992 | etot = -17.6913176403362 -570000 ekin = 2.31032400356049 | erot = 1.94654984481964 | epot = -22.1972672153826 | etot = -17.9403933670025 -571000 ekin = 2.3417438804697 | erot = 1.90380560996236 | epot = -22.2024778466837 | etot = -17.9569283562516 -572000 ekin = 2.31612242672595 | erot = 2.32477215739624 | epot = -22.1972617700701 | etot = -17.556367185948 -573000 ekin = 2.33747992651649 | erot = 2.05308190482666 | epot = -22.1742687527255 | etot = -17.7837069213823 -574000 ekin = 2.25296248727416 | erot = 2.15192604028201 | epot = -22.1539412991559 | etot = -17.7490527715998 -575000 ekin = 2.39237411767914 | erot = 2.08020391847459 | epot = -22.1262092875428 | etot = -17.6536312513891 -576000 ekin = 2.399208847935 | erot = 2.19930885642811 | epot = -22.0840646582175 | etot = -17.4855469538544 -577000 ekin = 2.32808205752418 | erot = 1.94197958979002 | epot = -22.0344723562019 | etot = -17.7644107088876 -578000 ekin = 2.1746858706361 | erot = 1.9246103716916 | epot = -21.974741428263 | etot = -17.8754451859353 -579000 ekin = 2.11583896079266 | erot = 1.92936420584519 | epot = -21.9045494517261 | etot = -17.8593462850882 -580000 ekin = 1.98384148142164 | erot = 1.90081955947752 | epot = -21.8148954466256 | etot = -17.9302344057265 -581000 ekin = 1.94016412525874 | erot = 1.93233669573757 | epot = -21.7165439683888 | etot = -17.8440431473925 -582000 ekin = 1.8610251889665 | erot = 1.79341078671836 | epot = -21.6380365856683 | etot = -17.9836006099834 -583000 ekin = 1.68386990762823 | erot = 1.83679042288102 | epot = -21.5992064668106 | etot = -18.0785461363014 -584000 ekin = 1.67261412505281 | erot = 1.65634612158735 | epot = -21.5952053447537 | etot = -18.2662450981136 -585000 ekin = 1.73992925735474 | erot = 1.83366430721889 | epot = -21.6327697441752 | etot = -18.0591761796016 -586000 ekin = 1.74661255409199 | erot = 1.71213201580435 | epot = -21.7000609183774 | etot = -18.2413163484811 -587000 ekin = 1.71710189718426 | erot = 1.97098182988229 | epot = -21.7683574543182 | etot = -18.0802737272516 -588000 ekin = 1.86544089524901 | erot = 1.85386980490137 | epot = -21.8425683848031 | etot = -18.1232576846527 -589000 ekin = 1.85071717322245 | erot = 1.97068115142838 | epot = -21.9095983694565 | etot = -18.0882000448057 -590000 ekin = 1.83374905828411 | erot = 1.81484654719552 | epot = -21.9582171568539 | etot = -18.3096215513743 -591000 ekin = 1.81469352641367 | erot = 1.99878899767044 | epot = -21.9200659973671 | etot = -18.106583473283 -592000 ekin = 1.71363100839097 | erot = 2.12573581395021 | epot = -21.9592135376051 | etot = -18.1198467152639 -593000 ekin = 1.72614766500717 | erot = 2.17937588775971 | epot = -22.0664089208097 | etot = -18.1608853680429 -594000 ekin = 1.75427689765194 | erot = 1.98826780368116 | epot = -22.0976975488655 | etot = -18.3551528475324 -595000 ekin = 1.85406358952679 | erot = 2.20206199980458 | epot = -22.1226176690415 | etot = -18.0664920797102 -596000 ekin = 1.84670119316264 | erot = 2.33908153853203 | epot = -22.1559831226416 | etot = -17.9702003909469 -597000 ekin = 1.81732138775584 | erot = 2.40005576098716 | epot = -22.1594075236561 | etot = -17.9420303749132 -598000 ekin = 1.8677543970775 | erot = 2.55301581891932 | epot = -22.1595993961162 | etot = -17.7388291801194 -599000 ekin = 1.91773913278424 | erot = 2.67167362163678 | epot = -22.1710888467289 | etot = -17.5816760923079 -600000 ekin = 1.98736665658494 | erot = 2.80063355631912 | epot = -22.2102053911852 | etot = -17.4222051782811 -601000 ekin = 1.90702337725175 | erot = 2.8344671118145 | epot = -22.2420925338082 | etot = -17.500602044742 -602000 ekin = 1.94976963379167 | erot = 2.90342633891973 | epot = -22.2734691619211 | etot = -17.4202731892097 -603000 ekin = 1.96641425291164 | erot = 2.66529933433923 | epot = -22.2825393460705 | etot = -17.6508257588197 -604000 ekin = 1.91858852447213 | erot = 2.76080776072352 | epot = -22.2678256349417 | etot = -17.588429349746 -605000 ekin = 1.97193019282287 | erot = 2.5472794862884 | epot = -22.2112173532513 | etot = -17.6920076741401 -606000 ekin = 2.03197193648821 | erot = 2.19902614177724 | epot = -22.1164544376306 | etot = -17.8854563593652 -607000 ekin = 2.0510528043558 | erot = 2.16675765880382 | epot = -21.977405385855 | etot = -17.7595949226954 -608000 ekin = 2.17944443921817 | erot = 2.13131743184037 | epot = -21.81532099036 | etot = -17.5045591193014 -609000 ekin = 2.16101479212554 | erot = 2.06129841109631 | epot = -21.6707988831018 | etot = -17.44848567988 -610000 ekin = 2.19385705617071 | erot = 2.02131249667483 | epot = -21.5477012163134 | etot = -17.3325316634679 -611000 ekin = 2.19942394637387 | erot = 2.20280786133682 | epot = -21.4384008683102 | etot = -17.0361690605995 -612000 ekin = 2.23163662761403 | erot = 2.17565235563963 | epot = -21.349788353045 | etot = -16.9424993697913 -613000 ekin = 2.34183365033965 | erot = 1.89422502415553 | epot = -21.3091832789097 | etot = -17.0731246044145 -614000 ekin = 2.41074949980695 | erot = 1.66581051947232 | epot = -21.3121685225909 | etot = -17.2356085033117 -615000 ekin = 2.45538962657556 | erot = 1.67175711569392 | epot = -21.3797539205093 | etot = -17.2526071782398 -616000 ekin = 2.54665272757605 | erot = 1.63332091588076 | epot = -21.4744887763228 | etot = -17.294515132866 -617000 ekin = 2.69386292022006 | erot = 1.67560230924526 | epot = -21.5884179595115 | etot = -17.2189527300462 -618000 ekin = 2.87435666564076 | erot = 1.80165459029546 | epot = -21.7048752429654 | etot = -17.0288639870292 -619000 ekin = 3.06032720665858 | erot = 1.65093186491283 | epot = -21.8125402008936 | etot = -17.1012811293222 -620000 ekin = 3.05516944552948 | erot = 1.78567665314232 | epot = -21.9362157730247 | etot = -17.0953696743529 -621000 ekin = 3.19482877288248 | erot = 1.85444292415898 | epot = -22.0590109842176 | etot = -17.0097392871761 -622000 ekin = 3.19833270893106 | erot = 1.64252462622214 | epot = -22.1304552689738 | etot = -17.2895979338206 -623000 ekin = 3.29734758995184 | erot = 1.6970718936091 | epot = -22.1701112545649 | etot = -17.175691771004 -624000 ekin = 3.37713404636418 | erot = 1.61937249977472 | epot = -22.190132986186 | etot = -17.1936264400471 -625000 ekin = 3.38380934462731 | erot = 1.54917206280412 | epot = -22.18904166071 | etot = -17.2560602532785 -626000 ekin = 3.32638739446822 | erot = 1.5672214829387 | epot = -22.1785220524127 | etot = -17.2849131750058 -627000 ekin = 3.31569249720242 | erot = 1.71066467192316 | epot = -22.142364077785 | etot = -17.1160069086594 -628000 ekin = 3.16697776454389 | erot = 1.85806977204807 | epot = -22.0112520476558 | etot = -16.9862045110638 -629000 ekin = 2.99094278818954 | erot = 1.86346544111366 | epot = -21.9346731409829 | etot = -17.0802649116797 -630000 ekin = 2.90556071918765 | erot = 2.06931303104692 | epot = -21.93509085158 | etot = -16.9602171013454 -631000 ekin = 2.79969582944963 | erot = 2.05621242567385 | epot = -21.848604572972 | etot = -16.9926963178485 -632000 ekin = 2.67147709831704 | erot = 2.03262561422009 | epot = -21.7549691244764 | etot = -17.0508664119392 -633000 ekin = 2.65536759972781 | erot = 2.03400136625199 | epot = -21.6799332000585 | etot = -16.9905642340787 -634000 ekin = 2.60619207671931 | erot = 2.13546718822713 | epot = -21.6154557479591 | etot = -16.8737964830127 -635000 ekin = 2.50701558019089 | erot = 1.74758901075321 | epot = -21.5543249117148 | etot = -17.2997203207707 -636000 ekin = 2.39745600323038 | erot = 1.85247540266676 | epot = -21.525559430038 | etot = -17.2756280241409 -637000 ekin = 2.41790008828878 | erot = 1.89421557823705 | epot = -21.5250233017194 | etot = -17.2129076351935 -638000 ekin = 2.47578971863419 | erot = 2.36571418053423 | epot = -21.5337545659553 | etot = -16.6922506667868 -639000 ekin = 2.35660046082987 | erot = 2.51353605838012 | epot = -21.5410972420903 | etot = -16.6709607228803 -640000 ekin = 2.45486082803939 | erot = 2.67800600845168 | epot = -21.5528145208901 | etot = -16.419947684399 -641000 ekin = 2.56928913237021 | erot = 2.42818013926169 | epot = -21.5744429168227 | etot = -16.5769736451908 -642000 ekin = 2.56519022418627 | erot = 2.50858602525848 | epot = -21.5829619563601 | etot = -16.5091857069153 -643000 ekin = 2.61438251477725 | erot = 2.14546404075467 | epot = -21.6040625493721 | etot = -16.8442159938402 -644000 ekin = 2.62186764966518 | erot = 2.14191076230766 | epot = -21.6253516870774 | etot = -16.8615732751046 -645000 ekin = 2.73445879103536 | erot = 2.35765807621281 | epot = -21.6468161631206 | etot = -16.5546992958724 -646000 ekin = 2.74844139127275 | erot = 2.17611353686106 | epot = -21.6394622686008 | etot = -16.7149073404669 -647000 ekin = 2.81459539064456 | erot = 2.08632073152474 | epot = -21.6308966078165 | etot = -16.7299804856472 -648000 ekin = 2.85700926870993 | erot = 1.929464333082 | epot = -21.6388376034704 | etot = -16.8523640016785 -649000 ekin = 2.83442652810361 | erot = 1.81043301746374 | epot = -21.6816093302455 | etot = -17.0367497846781 -650000 ekin = 2.82385635198136 | erot = 1.98060013201534 | epot = -21.7368430060001 | etot = -16.9323865220034 -651000 ekin = 2.92885602891552 | erot = 2.12442721936496 | epot = -21.8172866774946 | etot = -16.7640034292141 -652000 ekin = 2.93013307398413 | erot = 2.27578127027685 | epot = -21.8890408405115 | etot = -16.6831264962505 -653000 ekin = 3.04736898125529 | erot = 2.16776847613793 | epot = -21.9486345968613 | etot = -16.7334971394681 -654000 ekin = 2.9579573037244 | erot = 2.21678381714574 | epot = -22.0001869032537 | etot = -16.8254457823835 -655000 ekin = 3.02540562074026 | erot = 2.13692279145231 | epot = -22.0213788097191 | etot = -16.8590503975265 -656000 ekin = 2.93581362686808 | erot = 2.18988187130916 | epot = -22.0109757197437 | etot = -16.8852802215665 -657000 ekin = 2.76805340651528 | erot = 2.32463835532626 | epot = -21.9890816986899 | etot = -16.8963899368483 -658000 ekin = 2.72010078264234 | erot = 2.42170769009701 | epot = -21.9346454326191 | etot = -16.7928369598798 -659000 ekin = 2.56993867397745 | erot = 2.56748186419765 | epot = -21.8575737943239 | etot = -16.7201532561488 -660000 ekin = 2.47973868672844 | erot = 2.40259679627682 | epot = -21.7795672371149 | etot = -16.8972317541096 -661000 ekin = 2.4537354259568 | erot = 2.39904349056703 | epot = -21.7176497643057 | etot = -16.8648708477819 -662000 ekin = 2.31664057269244 | erot = 2.35054704143559 | epot = -21.6537121043311 | etot = -16.9865244902031 -663000 ekin = 2.2406453295341 | erot = 2.17910127912748 | epot = -21.6391536375417 | etot = -17.2194070288801 -664000 ekin = 2.20916362864349 | erot = 2.06262569311488 | epot = -21.6851863902027 | etot = -17.4133970684443 -665000 ekin = 2.13954972476586 | erot = 2.25756057575123 | epot = -21.7455075936907 | etot = -17.3483972931736 -666000 ekin = 2.08532103984047 | erot = 2.53235015645644 | epot = -21.8306488165158 | etot = -17.2129776202189 -667000 ekin = 2.07434468635446 | erot = 2.5831602433618 | epot = -21.9388099470219 | etot = -17.2813050173056 -668000 ekin = 2.14972707351062 | erot = 2.44036539013545 | epot = -22.0333424314715 | etot = -17.4432499678254 -669000 ekin = 2.14867112158583 | erot = 2.43281409131061 | epot = -22.1304448026368 | etot = -17.5489595897403 -670000 ekin = 2.23890403189165 | erot = 2.58648249214524 | epot = -22.2056814205456 | etot = -17.3802948965087 -671000 ekin = 2.31625622499946 | erot = 2.69333851171567 | epot = -22.279662062181 | etot = -17.2700673254659 -672000 ekin = 2.44586153940214 | erot = 2.56646280616739 | epot = -22.358695214431 | etot = -17.3463708688615 -673000 ekin = 2.54481735055823 | erot = 2.75556593856414 | epot = -22.4593396425686 | etot = -17.1589563534462 -674000 ekin = 2.71391625159941 | erot = 2.6554308425355 | epot = -22.5584890476563 | etot = -17.1891419535214 -675000 ekin = 2.90764129270492 | erot = 2.23819775094513 | epot = -22.6180177016502 | etot = -17.4721786580001 -676000 ekin = 2.92265152567894 | erot = 2.01907422039395 | epot = -22.6419153633299 | etot = -17.700189617257 -677000 ekin = 2.98331588051219 | erot = 1.94365767388436 | epot = -22.6354363273705 | etot = -17.7084627729739 -678000 ekin = 3.09770353325547 | erot = 1.78984747588624 | epot = -22.5937189533551 | etot = -17.7061679442134 -679000 ekin = 3.25432444248411 | erot = 1.88443631033161 | epot = -22.53178413596 | etot = -17.3930233831443 -680000 ekin = 3.22961887078865 | erot = 1.69909805719967 | epot = -22.463070825024 | etot = -17.5343538970357 -681000 ekin = 3.29793543712228 | erot = 1.73422658308543 | epot = -22.3946434176705 | etot = -17.3624813974628 -682000 ekin = 3.24199079106594 | erot = 1.5969219856144 | epot = -22.3029193266293 | etot = -17.464006549949 -683000 ekin = 3.25371946999921 | erot = 1.72202050023417 | epot = -22.199148999364 | etot = -17.2234090291306 -684000 ekin = 3.19052733109178 | erot = 1.66622681172431 | epot = -22.0655070121616 | etot = -17.2087528693455 -685000 ekin = 3.12351779825689 | erot = 1.51735754830883 | epot = -21.914824245787 | etot = -17.2739488992213 -686000 ekin = 3.07326489888731 | erot = 1.46555591350498 | epot = -21.7573475582043 | etot = -17.218526745812 -687000 ekin = 3.0692678194322 | erot = 1.15712044634882 | epot = -21.5962819403328 | etot = -17.3698936745518 -688000 ekin = 2.87390652866056 | erot = 1.4033120365228 | epot = -21.4336822001954 | etot = -17.156463635012 -689000 ekin = 2.69554492827624 | erot = 1.45829074533076 | epot = -21.2672855389621 | etot = -17.1134498653551 -690000 ekin = 2.61061423011971 | erot = 1.36248966419064 | epot = -21.1045284460301 | etot = -17.1314245517197 -691000 ekin = 2.5384895571243 | erot = 1.51295281726462 | epot = -20.9662406736519 | etot = -16.914798299263 -692000 ekin = 2.46230747660143 | erot = 1.79517490024282 | epot = -20.8267179895335 | etot = -16.5692356126893 -693000 ekin = 2.33092902932419 | erot = 1.956932557055 | epot = -20.7214634762705 | etot = -16.4336018898913 -694000 ekin = 2.20499278049238 | erot = 2.26852927145225 | epot = -20.6632308881527 | etot = -16.189708836208 -695000 ekin = 2.03014457111504 | erot = 2.21386820279686 | epot = -20.6164786812691 | etot = -16.3724659073572 -696000 ekin = 1.90099616141403 | erot = 2.5103465105869 | epot = -20.5979238575923 | etot = -16.1865811855913 -697000 ekin = 1.85444991610566 | erot = 2.53777912909066 | epot = -20.6115349149648 | etot = -16.2193058697685 -698000 ekin = 1.7451785995618 | erot = 2.7223822414534 | epot = -20.6303436251994 | etot = -16.1627827841842 -699000 ekin = 1.7516813089068 | erot = 2.85503588879926 | epot = -20.6320585257903 | etot = -16.0253413280842 -700000 ekin = 1.64369199910929 | erot = 2.34560591480479 | epot = -20.647513946931 | etot = -16.6582160330169 -701000 ekin = 1.68132533789918 | erot = 2.43909304651561 | epot = -20.685910928294 | etot = -16.5654925438792 -702000 ekin = 1.70386840970035 | erot = 2.35102704448869 | epot = -20.7376959872533 | etot = -16.6828005330643 -703000 ekin = 1.80305935509192 | erot = 2.30693909538442 | epot = -20.8251011762137 | etot = -16.7151027257374 -704000 ekin = 1.85427679013225 | erot = 2.26509125077371 | epot = -20.9059280513971 | etot = -16.7865600104912 -705000 ekin = 1.88335846983262 | erot = 2.19214658824562 | epot = -20.9954367870654 | etot = -16.9199317289872 -706000 ekin = 1.876702340526 | erot = 2.28719516538887 | epot = -21.0193227576574 | etot = -16.8554252517425 -707000 ekin = 1.93293497142214 | erot = 2.38330202769163 | epot = -21.0638890738323 | etot = -16.7476520747185 -708000 ekin = 2.09065153727884 | erot = 2.35104864418889 | epot = -21.2227908262374 | etot = -16.7810906447697 -709000 ekin = 2.20425730862929 | erot = 2.60124565008879 | epot = -21.3749368892937 | etot = -16.5694339305757 -710000 ekin = 2.15847586521867 | erot = 2.78837422905336 | epot = -21.45375589322 | etot = -16.506905798948 -711000 ekin = 2.1473856761086 | erot = 2.55565446850249 | epot = -21.4922752305126 | etot = -16.7892350859015 -712000 ekin = 2.21832534546642 | erot = 2.2837823329791 | epot = -21.5070148685007 | etot = -17.0049071900552 -713000 ekin = 2.23341186047371 | erot = 2.34500428198362 | epot = -21.5008699398634 | etot = -16.9224537974061 -714000 ekin = 2.33230836040244 | erot = 2.19479871425188 | epot = -21.4839019806539 | etot = -16.9567949059995 -715000 ekin = 2.33030820574014 | erot = 2.17965051754596 | epot = -21.4553142973931 | etot = -16.945355574107 -716000 ekin = 2.36748822470048 | erot = 2.35438142347193 | epot = -21.4335845554585 | etot = -16.7117149072861 -717000 ekin = 2.42589072361015 | erot = 2.26035712234886 | epot = -21.4376774007483 | etot = -16.7514295547893 -718000 ekin = 2.38255620505849 | erot = 2.62805972075967 | epot = -21.4709814331184 | etot = -16.4603655073003 -719000 ekin = 2.4316038044644 | erot = 2.63972746655449 | epot = -21.4971766168892 | etot = -16.4258453458703 -720000 ekin = 2.33769336712433 | erot = 2.55371461534658 | epot = -21.5394919555774 | etot = -16.6480839731065 -721000 ekin = 2.28846155322463 | erot = 2.63462733239722 | epot = -21.6184618151068 | etot = -16.695372929485 -722000 ekin = 2.2625799464171 | erot = 2.84783969674578 | epot = -21.6945502707626 | etot = -16.5841306275997 -723000 ekin = 2.23304720962205 | erot = 3.06611659822373 | epot = -21.7528202353841 | etot = -16.4536564275383 -724000 ekin = 2.12684507278506 | erot = 2.78432312637157 | epot = -21.7751025516938 | etot = -16.8639343525372 -725000 ekin = 2.06612304119179 | erot = 2.6657008722112 | epot = -21.7772349484646 | etot = -17.0454110350617 -726000 ekin = 2.06015720392149 | erot = 2.53002799423227 | epot = -21.7484309875606 | etot = -17.1582457894068 -727000 ekin = 1.94617710091939 | erot = 2.58809722642033 | epot = -21.698865942308 | etot = -17.1645916149683 -728000 ekin = 1.79988680762503 | erot = 2.59791601958482 | epot = -21.6244191329722 | etot = -17.2266163057624 -729000 ekin = 1.88959231946007 | erot = 2.45182775661247 | epot = -21.5334662312982 | etot = -17.1920461552256 -730000 ekin = 1.96867512295179 | erot = 2.41054767101764 | epot = -21.4871507299598 | etot = -17.1079279359904 -731000 ekin = 2.04007066021515 | erot = 2.10968471949812 | epot = -21.5107250767863 | etot = -17.360969697073 -732000 ekin = 2.15156634650352 | erot = 2.21445806294108 | epot = -21.565694539444 | etot = -17.1996701299994 -733000 ekin = 2.35654560078856 | erot = 2.0926020619831 | epot = -21.6365297457638 | etot = -17.1873820829921 -734000 ekin = 2.53299152923216 | erot = 2.37468932984106 | epot = -21.7439901596571 | etot = -16.8363093005839 -735000 ekin = 2.68562697475253 | erot = 2.64165595377503 | epot = -21.8172386752045 | etot = -16.4899557466769 -736000 ekin = 2.79874366040361 | erot = 2.35556726484813 | epot = -21.8745419467326 | etot = -16.7202310214809 -737000 ekin = 2.90595989296463 | erot = 2.41144452276433 | epot = -21.9257424852809 | etot = -16.6083380695519 -738000 ekin = 3.16854231512105 | erot = 2.16995374764071 | epot = -21.9707229821506 | etot = -16.6322269193889 -739000 ekin = 3.23623963268824 | erot = 2.03973592993996 | epot = -22.0157112429449 | etot = -16.7397356803167 -740000 ekin = 3.39353868555119 | erot = 2.32580669983873 | epot = -22.0571350158395 | etot = -16.3377896304496 -741000 ekin = 3.45553760108211 | erot = 2.27352146352834 | epot = -22.0707608655482 | etot = -16.3417018009378 -742000 ekin = 3.39019064344775 | erot = 2.25908088551195 | epot = -22.0670611146352 | etot = -16.4177895856755 -743000 ekin = 3.24233276383884 | erot = 2.18392506449989 | epot = -22.0666014745795 | etot = -16.6403436462408 -744000 ekin = 3.20002114728711 | erot = 2.23309952366348 | epot = -22.028539163169 | etot = -16.5954184922184 -745000 ekin = 3.14151943265607 | erot = 2.14368723244716 | epot = -21.9643868056962 | etot = -16.679180140593 -746000 ekin = 3.13633701521663 | erot = 2.23603593988693 | epot = -21.882872862873 | etot = -16.5104999077695 -747000 ekin = 3.07456220778637 | erot = 2.26587079383327 | epot = -21.7933333887767 | etot = -16.452900387157 -748000 ekin = 2.89245092613184 | erot = 2.40124088279734 | epot = -21.7426214163823 | etot = -16.4489296074532 -749000 ekin = 2.88984722840687 | erot = 2.04545464704715 | epot = -21.7486405812119 | etot = -16.8133387057579 -750000 ekin = 2.90690239667419 | erot = 2.16308193639859 | epot = -21.8037851942402 | etot = -16.7338008611674 -751000 ekin = 2.91748713435882 | erot = 2.28652646733658 | epot = -21.8965044368825 | etot = -16.6924908351871 -752000 ekin = 2.97329531437785 | erot = 2.21452942544206 | epot = -22.0108702587414 | etot = -16.8230455189215 -753000 ekin = 3.12120975435271 | erot = 2.07420726206866 | epot = -22.1751207133467 | etot = -16.9797036969253 -754000 ekin = 3.10943310281728 | erot = 2.24992106750504 | epot = -22.3612161837239 | etot = -17.0018620134016 -755000 ekin = 3.18094546468949 | erot = 2.11033610484495 | epot = -22.5317563093684 | etot = -17.2404747398339 -756000 ekin = 3.21064051440325 | erot = 2.2847912638149 | epot = -22.6718534245683 | etot = -17.1764216463502 -757000 ekin = 3.22246886754025 | erot = 2.44968123087621 | epot = -22.7886247543782 | etot = -17.1164746559617 -758000 ekin = 3.20698410892119 | erot = 2.50948468912354 | epot = -22.8454442004646 | etot = -17.1289754024199 -759000 ekin = 3.21234700687647 | erot = 3.12016624161199 | epot = -22.8201205205761 | etot = -16.4876072720877 -760000 ekin = 3.27823245967428 | erot = 2.84290665242051 | epot = -22.6783954091999 | etot = -16.5572562971051 -761000 ekin = 3.12453460408395 | erot = 2.62184906422512 | epot = -22.438200107225 | etot = -16.6918164389159 -762000 ekin = 3.00311895367918 | erot = 2.41644056781989 | epot = -22.1533696227388 | etot = -16.7338101012398 -763000 ekin = 2.78638584214101 | erot = 2.32781672447598 | epot = -21.8612278496142 | etot = -16.7470252829972 -764000 ekin = 2.62767890060543 | erot = 2.17189942716303 | epot = -21.5731775254861 | etot = -16.7735991977176 -765000 ekin = 2.51344272364432 | erot = 2.10908907015976 | epot = -21.3425441704342 | etot = -16.7200123766302 -766000 ekin = 2.44393199306567 | erot = 2.31186162861124 | epot = -21.1564464031704 | etot = -16.4006527814935 -767000 ekin = 2.31911160678287 | erot = 2.18314082130554 | epot = -20.9627169920091 | etot = -16.4604645639207 -768000 ekin = 2.13701069287306 | erot = 2.40318509200551 | epot = -20.8058909702391 | etot = -16.2656951853605 -769000 ekin = 2.10500025579103 | erot = 2.63894895440955 | epot = -20.8353130509833 | etot = -16.0913638407827 -770000 ekin = 2.12136471147998 | erot = 2.6554458784582 | epot = -20.9284031482484 | etot = -16.1515925583102 -771000 ekin = 2.13543144639345 | erot = 2.60537105377452 | epot = -21.0328875238191 | etot = -16.2920850236511 -772000 ekin = 2.24162906957588 | erot = 2.74417889300961 | epot = -21.1929928408463 | etot = -16.2071848782608 -773000 ekin = 2.33155635751896 | erot = 2.65445073231026 | epot = -21.3698964155417 | etot = -16.3838893257124 -774000 ekin = 2.48263962766567 | erot = 2.82209125579263 | epot = -21.5457273132847 | etot = -16.2409964298264 -775000 ekin = 2.54636977687724 | erot = 2.88053109255988 | epot = -21.7219905564985 | etot = -16.2950896870614 -776000 ekin = 2.69100265054475 | erot = 2.71778929652662 | epot = -21.8782095094697 | etot = -16.4694175623983 -777000 ekin = 2.78238726099168 | erot = 2.72823230982731 | epot = -21.9911064717638 | etot = -16.4804869009448 -778000 ekin = 2.78617187411511 | erot = 2.82815790459219 | epot = -22.0683537375448 | etot = -16.4540239588375 -779000 ekin = 2.84892593422022 | erot = 3.03438887674479 | epot = -22.1034747648793 | etot = -16.2201599539143 -780000 ekin = 2.88441601842049 | erot = 3.24511918269903 | epot = -22.0479241425091 | etot = -15.9183889413896 -781000 ekin = 2.79226579266676 | erot = 3.21548459938523 | epot = -21.8915863093246 | etot = -15.8838359172726 -782000 ekin = 2.68974173738614 | erot = 3.17926967087772 | epot = -21.6363560975167 | etot = -15.7673446892529 -783000 ekin = 2.79024932261644 | erot = 2.97774512627436 | epot = -21.2767108150424 | etot = -15.5087163661516 -784000 ekin = 2.86449981530865 | erot = 2.69172267166055 | epot = -21.0080507325922 | etot = -15.451828245623 -785000 ekin = 2.8095279662806 | erot = 2.46781875930815 | epot = -20.8778745868435 | etot = -15.6005278612548 -786000 ekin = 2.68208018816425 | erot = 2.29793991145912 | epot = -20.7982787985676 | etot = -15.8182586989442 -787000 ekin = 2.56813961256695 | erot = 2.41937763036887 | epot = -20.6982631250954 | etot = -15.7107458821596 -788000 ekin = 2.48851427869081 | erot = 2.49924394097201 | epot = -20.6407407229629 | etot = -15.6529825033001 -789000 ekin = 2.34982946717626 | erot = 2.56420624412215 | epot = -20.6454036959704 | etot = -15.731367984672 -790000 ekin = 2.27171119768142 | erot = 2.49951341291837 | epot = -20.6777685520533 | etot = -15.9065439414535 -791000 ekin = 2.21794673444052 | erot = 2.30373156167707 | epot = -20.733587944852 | etot = -16.2119096487344 -792000 ekin = 2.11119869207691 | erot = 2.39386074875515 | epot = -20.8097229220259 | etot = -16.3046634811938 -793000 ekin = 2.0914986232215 | erot = 2.33936906711867 | epot = -20.8989593305892 | etot = -16.4680916402491 -794000 ekin = 2.07514167964202 | erot = 2.18864817794238 | epot = -21.0024824072348 | etot = -16.7386925496504 -795000 ekin = 2.04599756417741 | erot = 1.93255592398139 | epot = -21.1171979822032 | etot = -17.1386444940444 -796000 ekin = 2.0560011436693 | erot = 2.03200387694587 | epot = -21.2502268612589 | etot = -17.1622218406437 -797000 ekin = 2.02544049585307 | erot = 2.05143967820681 | epot = -21.3783704821385 | etot = -17.3014903080786 -798000 ekin = 2.10531554228792 | erot = 1.92029368041654 | epot = -21.4968277215512 | etot = -17.4712184988467 -799000 ekin = 2.16064788774095 | erot = 1.68829576105933 | epot = -21.5739657591718 | etot = -17.7250221103715 -800000 ekin = 2.21578954821431 | erot = 1.79594742030858 | epot = -21.603956054732 | etot = -17.5922190862092 -801000 ekin = 2.22681551829209 | erot = 1.74309621460738 | epot = -21.6419326028295 | etot = -17.67202086993 -802000 ekin = 2.43626565180586 | erot = 1.85922368535807 | epot = -21.6656085836115 | etot = -17.3701192464476 -803000 ekin = 2.50783665003159 | erot = 1.58815243555041 | epot = -21.7145730788991 | etot = -17.6185839933171 -804000 ekin = 2.54745667479448 | erot = 1.78752251126577 | epot = -21.8111449940636 | etot = -17.4761658080033 -805000 ekin = 2.80080657856553 | erot = 2.23795086847267 | epot = -21.9683564899617 | etot = -16.9295990429235 -806000 ekin = 3.00571166515518 | erot = 2.567719998186 | epot = -22.162148095173 | etot = -16.5887164318318 -807000 ekin = 3.08052739942377 | erot = 2.70802004693296 | epot = -22.3817011009082 | etot = -16.5931536545515 -808000 ekin = 3.0935615091465 | erot = 2.92145006465344 | epot = -22.5983854951432 | etot = -16.5833739213433 -809000 ekin = 3.13660538877476 | erot = 2.76580118315174 | epot = -22.7898921423196 | etot = -16.8874855703931 -810000 ekin = 3.19670438612414 | erot = 3.0603328835606 | epot = -22.9235249464173 | etot = -16.6664876767325 -811000 ekin = 3.2435824870982 | erot = 2.75433145478958 | epot = -22.9913244588506 | etot = -16.9934105169628 -812000 ekin = 3.15387712947527 | erot = 2.67472079387966 | epot = -22.9958338237262 | etot = -17.1672359003712 -813000 ekin = 2.94730683854716 | erot = 2.78448217630032 | epot = -22.9500139539577 | etot = -17.2182249391102 -814000 ekin = 2.84152372531506 | erot = 2.94333861884916 | epot = -22.8861063328149 | etot = -17.1012439886507 -815000 ekin = 2.76239406868367 | erot = 3.2073823268363 | epot = -22.8152543629751 | etot = -16.8454779674551 -816000 ekin = 2.59996655001802 | erot = 2.9541571575398 | epot = -22.7323176380825 | etot = -17.1781939305247 -817000 ekin = 2.50568509693887 | erot = 2.56873279592996 | epot = -22.6565557161143 | etot = -17.5821378232455 -818000 ekin = 2.36879357413845 | erot = 2.62740710801411 | epot = -22.5771576372408 | etot = -17.5809569550882 -819000 ekin = 2.22137153555244 | erot = 2.20921666742025 | epot = -22.5063000643985 | etot = -18.0757118614258 -820000 ekin = 2.15352101503844 | erot = 2.22634472649615 | epot = -22.4644595926715 | etot = -18.0845938511369 -821000 ekin = 2.02682142409779 | erot = 2.27918504669084 | epot = -22.4285107655678 | etot = -18.1225042947792 -822000 ekin = 1.96590621976212 | erot = 2.1193358571147 | epot = -22.3893132044792 | etot = -18.3040711276024 -823000 ekin = 1.87390236474894 | erot = 2.43833928629823 | epot = -22.3766834300039 | etot = -18.0644417789567 -824000 ekin = 1.76511965451009 | erot = 2.08632973066864 | epot = -22.384695570879 | etot = -18.5332461857003 -825000 ekin = 1.72275906923453 | erot = 2.05491870775394 | epot = -22.4158544093933 | etot = -18.6381766324048 -826000 ekin = 1.654231730303 | erot = 1.90118083599813 | epot = -22.4865285736228 | etot = -18.9311160073217 -827000 ekin = 1.6220387740366 | erot = 2.11543908973767 | epot = -22.5672947980656 | etot = -18.8298169342914 -828000 ekin = 1.50840521352428 | erot = 1.94184045091945 | epot = -22.6360835928992 | etot = -19.1858379284554 -829000 ekin = 1.53133011832189 | erot = 2.23719923783634 | epot = -22.6642383844097 | etot = -18.8957090282514 -830000 ekin = 1.57674105330123 | erot = 2.32835034574904 | epot = -22.6990636526513 | etot = -18.793972253601 -831000 ekin = 1.66163281968432 | erot = 2.45366313848764 | epot = -22.728227092002 | etot = -18.6129311338301 -832000 ekin = 1.61575752897352 | erot = 2.36469513946935 | epot = -22.7314805576127 | etot = -18.7510278891698 -833000 ekin = 1.57484623731402 | erot = 2.43716147594987 | epot = -22.731026717864 | etot = -18.7190190046001 -834000 ekin = 1.61211592880252 | erot = 2.27369578074054 | epot = -22.7231073149633 | etot = -18.8372956054203 -835000 ekin = 1.71255063218106 | erot = 2.25145179686401 | epot = -22.7213723561492 | etot = -18.7573699271041 -836000 ekin = 1.66410080947891 | erot = 2.36287362113634 | epot = -22.7106963960556 | etot = -18.6837219654403 -837000 ekin = 1.55393537343306 | erot = 2.19682771055502 | epot = -22.7054421830578 | etot = -18.9546790990697 -838000 ekin = 1.55395449543536 | erot = 1.97831033842468 | epot = -22.6952408411522 | etot = -19.1629760072922 -839000 ekin = 1.56966734033286 | erot = 1.54356794703842 | epot = -22.6819663107275 | etot = -19.5687310233562 -840000 ekin = 1.67828545417797 | erot = 1.72274710399929 | epot = -22.6537987135626 | etot = -19.2527661553853 -841000 ekin = 1.70756024783819 | erot = 1.86878110712351 | epot = -22.6201854793038 | etot = -19.0438441243421 -842000 ekin = 1.65445531752371 | erot = 1.98969497305846 | epot = -22.5834458053272 | etot = -18.939295514745 -843000 ekin = 1.61813041031721 | erot = 1.94297358985358 | epot = -22.5343209800003 | etot = -18.9732169798295 -844000 ekin = 1.66559589059894 | erot = 2.07459583566883 | epot = -22.4909419629376 | etot = -18.7507502366698 -845000 ekin = 1.67372319184911 | erot = 2.01531047459158 | epot = -22.4486472588118 | etot = -18.7596135923711 -846000 ekin = 1.76456308419071 | erot = 2.04286196110294 | epot = -22.390765558653 | etot = -18.5833405133594 -847000 ekin = 1.68474528716571 | erot = 1.95062183544452 | epot = -22.3219698462515 | etot = -18.6866027236413 -848000 ekin = 1.77692080839843 | erot = 1.94903343886577 | epot = -22.2732219411799 | etot = -18.5472676939157 -849000 ekin = 1.80865478838294 | erot = 1.92750105953017 | epot = -22.254397724875 | etot = -18.5182418769619 -850000 ekin = 1.81902433574993 | erot = 1.83695743097569 | epot = -22.289579874299 | etot = -18.6335981075734 -851000 ekin = 1.8919092098265 | erot = 1.99438142785362 | epot = -22.370687738675 | etot = -18.4843971009949 -852000 ekin = 1.85572644981142 | erot = 2.08333690915233 | epot = -22.4954803882537 | etot = -18.55641702929 -853000 ekin = 1.96819950961986 | erot = 2.46522063934758 | epot = -22.6461768022044 | etot = -18.2127566532369 -854000 ekin = 1.99027367747409 | erot = 2.82405245762684 | epot = -22.8233134890086 | etot = -18.0089873539077 -855000 ekin = 2.02041206494495 | erot = 2.76127853932992 | epot = -22.9719213877705 | etot = -18.1902307834956 -856000 ekin = 1.98428835568952 | erot = 2.89398807391186 | epot = -23.0688189336862 | etot = -18.1905425040848 -857000 ekin = 1.94437625728389 | erot = 2.75841683958909 | epot = -23.1174862513516 | etot = -18.4146931544786 -858000 ekin = 1.77145748342923 | erot = 2.97613159794702 | epot = -23.09256410399 | etot = -18.3449750226137 -859000 ekin = 1.75449757825827 | erot = 2.94820975919279 | epot = -23.0174946494366 | etot = -18.3147873119855 -860000 ekin = 1.69824130830274 | erot = 2.56619342882397 | epot = -22.9138277520104 | etot = -18.6493930148837 -861000 ekin = 1.61723118355358 | erot = 2.60723394434931 | epot = -22.7817384645193 | etot = -18.5572733366164 -862000 ekin = 1.65016805241347 | erot = 2.58826826538693 | epot = -22.6306365080491 | etot = -18.3922001902487 -863000 ekin = 1.62167782719988 | erot = 2.32265511281206 | epot = -22.4833247924575 | etot = -18.5389918524456 -864000 ekin = 1.64443917202622 | erot = 2.41694169974078 | epot = -22.3437317075498 | etot = -18.2823508357828 -865000 ekin = 1.6232360705676 | erot = 2.42797649716492 | epot = -22.2339680949561 | etot = -18.1827555272236 -866000 ekin = 1.52330589261667 | erot = 2.43806006675287 | epot = -22.1297693882999 | etot = -18.1684034289304 -867000 ekin = 1.53921563766813 | erot = 2.56348629931229 | epot = -22.0395837686754 | etot = -17.936881831695 -868000 ekin = 1.51596999194589 | erot = 2.55716270739324 | epot = -21.9937420973958 | etot = -17.9206093980567 -869000 ekin = 1.59814692071406 | erot = 2.15771580624658 | epot = -21.9767818689194 | etot = -18.2209191419588 -870000 ekin = 1.62438751258778 | erot = 2.30366665730519 | epot = -22.0119463158222 | etot = -18.0838921459292 -871000 ekin = 1.64699232625249 | erot = 2.29504943910978 | epot = -22.0696451748748 | etot = -18.1276034095125 -872000 ekin = 1.7493610768973 | erot = 1.99655620180651 | epot = -22.1253859835088 | etot = -18.379468704805 -873000 ekin = 1.81958663574001 | erot = 2.15311518592939 | epot = -22.1932828259255 | etot = -18.2205810042561 -874000 ekin = 1.81429910948355 | erot = 2.15191422065537 | epot = -22.2521915372751 | etot = -18.2859782071362 -875000 ekin = 1.92774125136724 | erot = 2.09841769816155 | epot = -22.295019959013 | etot = -18.2688610094842 -876000 ekin = 2.05205383204242 | erot = 1.71112886964279 | epot = -22.3353847724689 | etot = -18.5722020707837 -877000 ekin = 2.00183605233821 | erot = 1.88466440539221 | epot = -22.3587375372267 | etot = -18.4722370794963 -878000 ekin = 1.96978247023496 | erot = 1.94492504421967 | epot = -22.3467650367967 | etot = -18.432057522342 -879000 ekin = 1.89978467383989 | erot = 2.08488575038216 | epot = -22.3245187946312 | etot = -18.3398483704092 -880000 ekin = 1.79316389454238 | erot = 2.0447265911779 | epot = -22.3022731632373 | etot = -18.464382677517 -881000 ekin = 1.84166442689778 | erot = 1.91254711303492 | epot = -22.2610385401995 | etot = -18.5068270002668 -882000 ekin = 1.84084232668587 | erot = 1.89291352333202 | epot = -22.2058993058503 | etot = -18.4721434558324 -883000 ekin = 1.85228381570649 | erot = 2.04568547305427 | epot = -22.1462287912802 | etot = -18.2482595025195 -884000 ekin = 1.74299718482353 | erot = 2.41541515350573 | epot = -22.0952302162142 | etot = -17.936817877885 -885000 ekin = 1.7011370112973 | erot = 2.12494075622072 | epot = -22.0624268043462 | etot = -18.2363490368282 -886000 ekin = 1.65197597472173 | erot = 2.40636683282474 | epot = -22.0395749533722 | etot = -17.9812321458257 -887000 ekin = 1.60780982779807 | erot = 2.52410870185878 | epot = -22.0426576240069 | etot = -17.9107390943501 -888000 ekin = 1.62736239763282 | erot = 2.54417200798801 | epot = -22.0837991546705 | etot = -17.9122647490497 -889000 ekin = 1.56260633742274 | erot = 2.93015784124647 | epot = -22.1644353768122 | etot = -17.671671198143 -890000 ekin = 1.59045576751439 | erot = 2.98817840519876 | epot = -22.2639211219189 | etot = -17.6852869492058 -891000 ekin = 1.56285966089655 | erot = 3.45684679212764 | epot = -22.3811052217716 | etot = -17.3613987687474 -892000 ekin = 1.5433042783868 | erot = 3.72585516837269 | epot = -22.4833521640554 | etot = -17.2141927172959 -893000 ekin = 1.59146757296863 | erot = 3.57834579864732 | epot = -22.5732593414809 | etot = -17.4034459698649 -894000 ekin = 1.62137337508144 | erot = 3.47314499517222 | epot = -22.6375279089989 | etot = -17.5430095387452 -895000 ekin = 1.66705900655095 | erot = 3.49716948137549 | epot = -22.6624975634756 | etot = -17.4982690755491 -896000 ekin = 1.55030206730747 | erot = 3.09080759429309 | epot = -22.6660259737724 | etot = -18.0249163121719 -897000 ekin = 1.59716300255375 | erot = 3.1884711459157 | epot = -22.6447094591909 | etot = -17.8590753107214 -898000 ekin = 1.63846223091607 | erot = 3.52423413884758 | epot = -22.5748070090784 | etot = -17.4121106393147 -899000 ekin = 1.76043242630826 | erot = 3.57817463535426 | epot = -22.5017519688476 | etot = -17.1631449071851 -900000 ekin = 1.79654660125886 | erot = 3.47500564829584 | epot = -22.435532158833 | etot = -17.1639799092783 -901000 ekin = 1.90036826124888 | erot = 3.08289582473293 | epot = -22.3778122198663 | etot = -17.3945481338845 -902000 ekin = 1.86184581507265 | erot = 3.53323519891635 | epot = -22.3343178451943 | etot = -16.9392368312053 -903000 ekin = 1.82612532908466 | erot = 2.94106563489456 | epot = -22.2753946825372 | etot = -17.508203718558 -904000 ekin = 1.83566294124427 | erot = 2.77276060855958 | epot = -22.2178118874605 | etot = -17.6093883376567 -905000 ekin = 1.98760022520356 | erot = 2.39033190744213 | epot = -22.1879073476946 | etot = -17.8099752150489 -906000 ekin = 2.03479331668359 | erot = 2.33442285317147 | epot = -22.1683021524559 | etot = -17.7990859826009 -907000 ekin = 2.13854534243923 | erot = 2.49897360264073 | epot = -22.1329919803474 | etot = -17.4954730352674 -908000 ekin = 2.29292980718743 | erot = 2.19971547335205 | epot = -22.0946544988759 | etot = -17.6020092183364 -909000 ekin = 2.26088767533079 | erot = 2.08032511955685 | epot = -22.0656471636866 | etot = -17.724434368799 -910000 ekin = 2.24374768453805 | erot = 2.05633395260619 | epot = -22.0263801495106 | etot = -17.7262985123664 -911000 ekin = 2.21169387792048 | erot = 2.07671300621213 | epot = -21.9687563877575 | etot = -17.6803495036249 -912000 ekin = 2.2634282786901 | erot = 2.19424965404288 | epot = -21.8985767358493 | etot = -17.4408988031163 -913000 ekin = 2.25810530261871 | erot = 2.15174616542683 | epot = -21.8202885495934 | etot = -17.4104370815479 -914000 ekin = 2.22041757979719 | erot = 2.112964313505 | epot = -21.7659012518198 | etot = -17.4325193585176 -915000 ekin = 2.3058538526313 | erot = 2.01195201885166 | epot = -21.710587261287 | etot = -17.3927813898041 -916000 ekin = 2.31746417556776 | erot = 2.26468835943419 | epot = -21.6446439231988 | etot = -17.0624913881969 -917000 ekin = 2.29083855377465 | erot = 2.35266040877195 | epot = -21.5981818981915 | etot = -16.9546829356449 -918000 ekin = 2.21948812241831 | erot = 2.67757709392787 | epot = -21.5768387043291 | etot = -16.6797734879829 -919000 ekin = 2.17502484144656 | erot = 2.50505023715203 | epot = -21.5962136980994 | etot = -16.9161386195008 -920000 ekin = 2.05225364762711 | erot = 2.28466235959408 | epot = -21.6248903594419 | etot = -17.2879743522207 -921000 ekin = 1.95826631853156 | erot = 2.44785811644725 | epot = -21.6449866661272 | etot = -17.2388622311484 -922000 ekin = 1.88713416312701 | erot = 2.20407498665963 | epot = -21.6433309330735 | etot = -17.5521217832869 -923000 ekin = 1.85499144920864 | erot = 2.47959433102065 | epot = -21.6219980061652 | etot = -17.2874122259359 -924000 ekin = 1.82449923254799 | erot = 2.43607326145712 | epot = -21.581122536388 | etot = -17.3205500423829 -925000 ekin = 1.75365416617991 | erot = 2.6704338213266 | epot = -21.5654424680514 | etot = -17.1413544805449 -926000 ekin = 1.82728938436568 | erot = 2.42568919454089 | epot = -21.5649010983331 | etot = -17.3119225194266 -927000 ekin = 1.71111907929799 | erot = 2.49634793929369 | epot = -21.5869585210632 | etot = -17.3794915024715 -928000 ekin = 1.64740049786963 | erot = 2.5378889624632 | epot = -21.6442370240019 | etot = -17.4589475636691 -929000 ekin = 1.68616483039163 | erot = 2.2627280589498 | epot = -21.7404415309175 | etot = -17.7915486415761 -930000 ekin = 1.8057977284219 | erot = 2.41185782526022 | epot = -21.8766034841546 | etot = -17.6589479304725 -931000 ekin = 1.84540351563189 | erot = 2.51429545094947 | epot = -22.0343594510998 | etot = -17.6746604845185 -932000 ekin = 1.91948716687413 | erot = 2.5078924614536 | epot = -22.210720099767 | etot = -17.7833404714392 -933000 ekin = 2.08806765097296 | erot = 2.54053118825007 | epot = -22.3857648909584 | etot = -17.7571660517354 -934000 ekin = 2.15790983140663 | erot = 2.35997810662255 | epot = -22.5303312795783 | etot = -18.0124433415491 -935000 ekin = 2.25791486608222 | erot = 2.61090003819346 | epot = -22.6566492074988 | etot = -17.7878343032231 -936000 ekin = 2.28694449910393 | erot = 2.88785018879364 | epot = -22.7387712915678 | etot = -17.5639766036702 -937000 ekin = 2.25985365977459 | erot = 2.68904834283785 | epot = -22.7546509524832 | etot = -17.8057489498707 -938000 ekin = 2.28814448880636 | erot = 2.54450017128454 | epot = -22.6975117726246 | etot = -17.8648671125337 -939000 ekin = 2.22181328678752 | erot = 2.40773891474717 | epot = -22.5724060300395 | etot = -17.9428538285048 -940000 ekin = 2.1904731805913 | erot = 2.24413418480596 | epot = -22.382599968865 | etot = -17.9479926034678 -941000 ekin = 1.97789684714955 | erot = 2.11351242298925 | epot = -22.1581596355121 | etot = -18.0667503653733 -942000 ekin = 1.82283426550965 | erot = 2.02814504753847 | epot = -21.9245079619175 | etot = -18.0735286488694 -943000 ekin = 1.77337816858732 | erot = 1.98390662003602 | epot = -21.7436762740877 | etot = -17.9863914854644 -944000 ekin = 1.74129354399816 | erot = 2.02570172818747 | epot = -21.6008012672883 | etot = -17.8338059951026 -945000 ekin = 1.72896560635122 | erot = 2.2099750803776 | epot = -21.5146553493564 | etot = -17.5757146626276 -946000 ekin = 1.90743436357407 | erot = 2.13705774217383 | epot = -21.4832307541172 | etot = -17.4387386483693 -947000 ekin = 2.028379866634 | erot = 2.29971426385207 | epot = -21.4794165970829 | etot = -17.1513224665968 -948000 ekin = 2.03783072879855 | erot = 2.11465543087289 | epot = -21.4989322229569 | etot = -17.3464460632855 -949000 ekin = 2.16990164234306 | erot = 1.99168801462696 | epot = -21.5364977263911 | etot = -17.3749080694211 -950000 ekin = 2.24527818418913 | erot = 2.12106218398704 | epot = -21.6200851503001 | etot = -17.253744782124 -951000 ekin = 2.35977794911024 | erot = 2.09437757436299 | epot = -21.718296700309 | etot = -17.2641411768358 -952000 ekin = 2.43036880893062 | erot = 2.60988991207355 | epot = -21.8098996400664 | etot = -16.7696409190622 -953000 ekin = 2.58164820045211 | erot = 2.62403788420625 | epot = -21.9145443047315 | etot = -16.7088582200731 -954000 ekin = 2.67569984167854 | erot = 2.49812470218295 | epot = -21.9760951843273 | etot = -16.8022706404658 -955000 ekin = 2.87107117644804 | erot = 2.70877614839034 | epot = -22.0056490566507 | etot = -16.4258017318124 -956000 ekin = 3.09772559508496 | erot = 2.62503444551481 | epot = -21.9996173766366 | etot = -16.2768573360369 -957000 ekin = 3.06387016720788 | erot = 2.83023563118165 | epot = -21.9356950338519 | etot = -16.0415892354624 -958000 ekin = 3.15191228692187 | erot = 2.56018473189795 | epot = -21.7995256048187 | etot = -16.0874285859989 -959000 ekin = 3.17671440939285 | erot = 2.4842151393073 | epot = -21.6207768556276 | etot = -15.9598473069274 -960000 ekin = 3.01275155896461 | erot = 2.431673793689 | epot = -21.4002125285923 | etot = -15.9557871759387 -961000 ekin = 2.94603084981591 | erot = 2.28503967365799 | epot = -21.1407696110433 | etot = -15.9096990875694 -962000 ekin = 2.87549986152203 | erot = 2.26764795390621 | epot = -20.8628900961283 | etot = -15.7197422807 -963000 ekin = 2.72736350188063 | erot = 2.02845193194806 | epot = -20.6025221949606 | etot = -15.8467067611319 -964000 ekin = 2.55766914747927 | erot = 1.90275324626263 | epot = -20.3671083669859 | etot = -15.906685973244 -965000 ekin = 2.42945571607322 | erot = 1.87896821137038 | epot = -20.1665878867516 | etot = -15.858163959308 -966000 ekin = 2.30432659917118 | erot = 2.05976948111884 | epot = -20.0345331150588 | etot = -15.6704370347688 -967000 ekin = 2.19239153699739 | erot = 2.23712663137927 | epot = -19.93047491381 | etot = -15.5009567454333 -968000 ekin = 2.12056467997116 | erot = 2.29258395928729 | epot = -19.8478936101842 | etot = -15.4347449709257 -969000 ekin = 2.03082359465821 | erot = 2.12561043987577 | epot = -19.8204193361086 | etot = -15.6639853015746 -970000 ekin = 2.06263818102141 | erot = 2.20772735706072 | epot = -19.8171007441947 | etot = -15.5467352061125 -971000 ekin = 2.07242738756087 | erot = 2.39359294752953 | epot = -19.8426078132312 | etot = -15.3765874781408 -972000 ekin = 2.13593664400655 | erot = 2.51621155234823 | epot = -19.8711039585032 | etot = -15.2189557621484 -973000 ekin = 2.19239588059432 | erot = 2.71817846233973 | epot = -19.8806125652158 | etot = -14.9700382222818 -974000 ekin = 2.08126353721536 | erot = 2.92742241693054 | epot = -19.8623774193927 | etot = -14.8536914652468 -975000 ekin = 2.0110783324585 | erot = 2.57768138393002 | epot = -19.8162471814878 | etot = -15.2274874650993 -976000 ekin = 1.90089112618523 | erot = 2.56071712862254 | epot = -19.7674234084161 | etot = -15.3058151536083 -977000 ekin = 1.82747564687015 | erot = 2.561175280289 | epot = -19.6916974381971 | etot = -15.303046511038 -978000 ekin = 1.81823178973058 | erot = 2.21507357951039 | epot = -19.6525909549454 | etot = -15.6192855857044 -979000 ekin = 1.8602091000828 | erot = 2.09761460514009 | epot = -19.6622349611945 | etot = -15.7044112559716 -980000 ekin = 1.8981306313303 | erot = 1.86971657434407 | epot = -19.6793196081168 | etot = -15.9114724024424 -981000 ekin = 1.96055767456421 | erot = 1.80588067180903 | epot = -19.7616283768435 | etot = -15.9951900304703 -982000 ekin = 2.04211859099661 | erot = 2.0065708647352 | epot = -19.8926418365965 | etot = -15.8439523808647 -983000 ekin = 2.08434248544488 | erot = 2.13281702823496 | epot = -20.0190963786397 | etot = -15.8019368649599 -984000 ekin = 2.28263945352163 | erot = 2.30206381624197 | epot = -20.1817376774969 | etot = -15.5970344077333 -985000 ekin = 2.33165973691051 | erot = 2.36792674462185 | epot = -20.3496337869023 | etot = -15.65004730537 -986000 ekin = 2.36845296330311 | erot = 2.40477790490572 | epot = -20.5172631957726 | etot = -15.7440323275638 -987000 ekin = 2.44660573334477 | erot = 2.60656597532256 | epot = -20.6827873919813 | etot = -15.629615683314 -988000 ekin = 2.48779340096477 | erot = 2.57507657271676 | epot = -20.8472563124179 | etot = -15.7843863387364 -989000 ekin = 2.62562775055009 | erot = 2.7875350688748 | epot = -20.9917314563749 | etot = -15.57856863695 -990000 ekin = 2.71356724748619 | erot = 3.06120975803976 | epot = -21.1004443459535 | etot = -15.3256673404276 -991000 ekin = 2.84485263344776 | erot = 3.42057995731802 | epot = -21.1508216928249 | etot = -14.8853891020592 -992000 ekin = 2.88616886570543 | erot = 3.47043505669747 | epot = -21.1491979980144 | etot = -14.7925940756115 -993000 ekin = 2.86101706987592 | erot = 3.40172740673593 | epot = -21.1075232078054 | etot = -14.8447787311935 -994000 ekin = 2.90016396739103 | erot = 3.68400469178538 | epot = -21.0544509503641 | etot = -14.4702822911876 -995000 ekin = 2.84836922582537 | erot = 3.86724891435329 | epot = -20.9907241498061 | etot = -14.2751060096275 -996000 ekin = 2.87268648345341 | erot = 3.37952872488001 | epot = -20.9186469222953 | etot = -14.6664317139619 -997000 ekin = 2.84260788754428 | erot = 3.24170863044316 | epot = -20.8185896660715 | etot = -14.7342731480841 -998000 ekin = 2.86644419268205 | erot = 3.30788437736625 | epot = -20.6892589093475 | etot = -14.5149303392992 -999000 ekin = 2.91762607564667 | erot = 3.19659159185214 | epot = -20.5404731143958 | etot = -14.426255446897 -1000000 ekin = 2.92466509156961 | erot = 2.67428308533433 | epot = -20.3978646538425 | etot = -14.7989164769385 - 1000000 0.12998512 -1.3075422 0.032675661 -1.092075 0.0002012331 64000 -Loop time of 37.6859 on 1 procs for 1000000 steps with 16 atoms - -Performance: 22926.360 tau/day, 26535.139 timesteps/s -99.2% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 31.712 | 31.712 | 31.712 | 0.0 | 84.15 -Bond | 1.0014 | 1.0014 | 1.0014 | 0.0 | 2.66 -Neigh | 0.014936 | 0.014936 | 0.014936 | 0.0 | 0.04 -Comm | 0.23328 | 0.23328 | 0.23328 | 0.0 | 0.62 -Output | 0.16016 | 0.16016 | 0.16016 | 0.0 | 0.42 -Modify | 4.2289 | 4.2289 | 4.2289 | 0.0 | 11.22 -Other | | 0.3355 | | | 0.89 - -Nlocal: 16.0000 ave 16 max 16 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 0.00000 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 107.000 ave 107 max 107 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 107 -Ave neighs/atom = 6.6875000 -Ave special neighs/atom = 3.7500000 -Neighbor list builds = 1000 -Dangerous builds = 0 - -write_data last_config.${number}.* nocoeff -write_data last_config.2.* nocoeff -System init for write_data ... -Total wall time: 0:00:37 diff --git a/examples/PACKAGES/cgdna/examples/oxDNA2/duplex2/log.27May21.duplex2.g++.4 b/examples/PACKAGES/cgdna/examples/oxDNA2/duplex2/log.27May21.duplex2.g++.4 deleted file mode 100644 index 0cd4417b42..0000000000 --- a/examples/PACKAGES/cgdna/examples/oxDNA2/duplex2/log.27May21.duplex2.g++.4 +++ /dev/null @@ -1,1182 +0,0 @@ -LAMMPS (27 May 2021) -variable number equal 2 -variable ofreq equal 1000 -variable efreq equal 1000 -variable T equal 0.1 -variable rhos equal 0.2 - -units lj - -dimension 3 - -newton off - -boundary p p p - -atom_style hybrid bond ellipsoid oxdna -WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (../atom_vec_hybrid.cpp:157) -atom_modify sort 0 1.0 - -# Pair interactions require lists of neighbours to be calculated -neighbor 2.0 bin -neigh_modify every 1 delay 0 check yes - -read_data data.duplex2 -Reading data file ... - orthogonal box = (-20.000000 -20.000000 -20.000000) to (20.000000 20.000000 20.000000) - 1 by 2 by 2 MPI processor grid - reading atoms ... - 16 atoms - reading velocities ... - 16 velocities - scanning bonds ... - 2 = max bonds/atom - 16 ellipsoids - reading bonds ... - 13 bonds -Finding 1-2 1-3 1-4 neighbors ... - special bond factors lj: 0 0 0 - special bond factors coul: 0 0 0 - 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 = 0.001 seconds - read_data CPU = 0.005 seconds - -set atom * mass 3.1575 -Setting atom values ... - 16 settings made for mass - -group all type 1 4 -16 atoms in group all - -# oxDNA2 bond interactions - FENE backbone -bond_style oxdna2/fene -bond_coeff * 2.0 0.25 0.7564 -special_bonds lj 0 1 1 -Finding 1-2 1-3 1-4 neighbors ... - special bond factors lj: 0 1 1 - special bond factors coul: 0 0 0 - 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 = 0.000 seconds - -# oxDNA2 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 0.75 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 0.75 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} ${rhos} 0.815 -pair_coeff * * oxdna2/dh 0.1 ${rhos} 0.815 -pair_coeff * * oxdna2/dh 0.1 0.2 0.815 - -# NVE ensemble -fix 1 all nve/asphere -fix 2 all langevin ${T} ${T} 2.5 457145 angmom 10 -fix 2 all langevin 0.1 ${T} 2.5 457145 angmom 10 -fix 2 all langevin 0.1 0.1 2.5 457145 angmom 10 - -timestep 1e-5 - -#comm_style tiled -fix 3 all balance 1000 1.03 shift xyz 10 1.03 -comm_modify cutoff 3.8 - -compute quat all property/atom quatw quati quatj quatk - -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}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz -dump out all custom 1000 out.${number}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz -dump out all custom 1000 out.2.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz -dump_modify out sort id -dump_modify out format line "%d %d %d %22.15le %22.15le %22.15le %d %d %d %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le" - -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 = 5.6389877 - ghost atom cutoff = 5.6389877 - binsize = 2.8194939, bins = 15 15 15 - 5 neighbor lists, perpetual/occasional/extra = 5 0 0 - (1) pair oxdna2/excv, perpetual - attributes: half, newton off - pair build: half/bin/newtoff - stencil: full/bin/3d - bin: standard - (2) pair oxdna2/hbond, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (3) pair oxdna2/xstk, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (4) pair oxdna2/coaxstk, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (5) pair oxdna2/dh, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none -WARNING: Communication cutoff adjusted to 5.638987723814632 (../comm.cpp:739) -0 ekin = 2.70475393009871 | erot = 2.80172072918779 | epot = -21.0482852787267 | etot = -15.5418106194402 -Per MPI rank memory allocation (min/avg/max) = 9.570 | 9.599 | 9.684 Mbytes -Step Temp E_pair E_mol TotEng Press Volume - 0 0.12021129 -1.3610384 0.045520537 -1.1464707 5.9660461e-05 64000 -1000 ekin = 2.72013629959678 | erot = 3.04690178503881 | epot = -20.8790776967073 | etot = -15.1120396120718 -2000 ekin = 2.78009554567455 | erot = 2.50647079931992 | epot = -20.701004729611 | etot = -15.4144383846165 -3000 ekin = 2.76688166744693 | erot = 2.2821949377072 | epot = -20.5676929006559 | etot = -15.5186162955017 -4000 ekin = 2.70260128929367 | erot = 2.27403484282169 | epot = -20.4705557396832 | etot = -15.4939196075679 -5000 ekin = 2.64234178224169 | erot = 2.30733191000246 | epot = -20.423605764695 | etot = -15.4739320724509 -6000 ekin = 2.65801663486023 | erot = 2.39066626378173 | epot = -20.4246308066932 | etot = -15.3759479080512 -7000 ekin = 2.68316645880461 | erot = 2.33063300072945 | epot = -20.4749165048776 | etot = -15.4611170453436 -8000 ekin = 2.59120591314502 | erot = 2.0547790667844 | epot = -20.5631212612484 | etot = -15.917136281319 -9000 ekin = 2.65376648779414 | erot = 2.11575091090835 | epot = -20.6881173411843 | etot = -15.9185999424818 -10000 ekin = 2.77402134048095 | erot = 2.56538522546418 | epot = -20.812379085734 | etot = -15.4729725197888 -11000 ekin = 2.67401627862024 | erot = 2.8852684806639 | epot = -20.9238620704284 | etot = -15.3645773111443 -12000 ekin = 2.69364271301778 | erot = 2.66699911618312 | epot = -21.0407385357143 | etot = -15.6800967065134 -13000 ekin = 2.7835207626619 | erot = 2.62517780661367 | epot = -21.1720350247762 | etot = -15.7633364555007 -14000 ekin = 2.84595331390101 | erot = 2.43480334086399 | epot = -21.2963503704521 | etot = -16.0155937156871 -15000 ekin = 2.88907009700338 | erot = 2.41912745049441 | epot = -21.4150808543173 | etot = -16.1068833068195 -16000 ekin = 3.00758069356163 | erot = 2.63110801135323 | epot = -21.5261697271622 | etot = -15.8874810222474 -17000 ekin = 3.08749820661834 | erot = 2.5313798011721 | epot = -21.6092998996455 | etot = -15.990421891855 -18000 ekin = 2.97601119892236 | erot = 2.53805591696762 | epot = -21.6415056622546 | etot = -16.1274385463646 -19000 ekin = 2.8848844473712 | erot = 2.54441184479443 | epot = -21.6205491988714 | etot = -16.1912529067057 -20000 ekin = 2.65941914113234 | erot = 2.80243564233628 | epot = -21.5551870578305 | etot = -16.0933322743619 -21000 ekin = 2.57547433431649 | erot = 2.7496552753446 | epot = -21.4613716405082 | etot = -16.1362420308471 -22000 ekin = 2.53510807627333 | erot = 2.74029747587436 | epot = -21.3396334655202 | etot = -16.0642279133725 -23000 ekin = 2.40091416401757 | erot = 2.41245160665477 | epot = -21.2029723825425 | etot = -16.3896066118702 -24000 ekin = 2.35240654345191 | erot = 2.10101829600981 | epot = -21.0659817341104 | etot = -16.6125568946487 -25000 ekin = 2.24250544456842 | erot = 2.18590508799003 | epot = -20.9513445132091 | etot = -16.5229339806506 -26000 ekin = 2.15423649133114 | erot = 2.45727700237473 | epot = -20.866937908599 | etot = -16.2554244148931 -27000 ekin = 1.93524632585275 | erot = 2.34650303801409 | epot = -20.8326435236229 | etot = -16.5508941597561 -28000 ekin = 1.76943324443446 | erot = 2.41353675794598 | epot = -20.8217433644356 | etot = -16.6387733620552 -29000 ekin = 1.75176430946868 | erot = 2.21029128532645 | epot = -20.8529129923908 | etot = -16.8908573975956 -30000 ekin = 1.69211824889088 | erot = 2.43399158562873 | epot = -20.9103885167126 | etot = -16.784278682193 -31000 ekin = 1.72526028314479 | erot = 2.32450864670459 | epot = -21.0087646424163 | etot = -16.9589957125669 -32000 ekin = 1.85144315905103 | erot = 2.36996515630943 | epot = -21.1366890377948 | etot = -16.9152807224343 -33000 ekin = 1.92914135939677 | erot = 2.55157176589721 | epot = -21.2867811906613 | etot = -16.8060680653673 -34000 ekin = 1.86488201964575 | erot = 2.70400704788851 | epot = -21.4771748939503 | etot = -16.908285826416 -35000 ekin = 1.82452979540543 | erot = 2.88148899883832 | epot = -21.6928620054229 | etot = -16.9868432111792 -36000 ekin = 1.85882387630624 | erot = 2.79217577332803 | epot = -21.8984987105766 | etot = -17.2474990609424 -37000 ekin = 1.92831232163797 | erot = 2.92698521263713 | epot = -22.097948831493 | etot = -17.2426512972179 -38000 ekin = 1.935816304174 | erot = 2.90317027990001 | epot = -22.2686450915845 | etot = -17.4296585075105 -39000 ekin = 2.01059319335201 | erot = 2.94480429938125 | epot = -22.3778651261379 | etot = -17.4224676334047 -40000 ekin = 1.9707104121532 | erot = 2.93286391865189 | epot = -22.417858975573 | etot = -17.5142846447679 -41000 ekin = 2.05746434456946 | erot = 2.68242698010624 | epot = -22.3807196920657 | etot = -17.64082836739 -42000 ekin = 2.0911250992276 | erot = 2.6968518051769 | epot = -22.2906811943749 | etot = -17.5027042899704 -43000 ekin = 2.01814513009277 | erot = 2.85562815769075 | epot = -22.1601960046645 | etot = -17.2864227168809 -44000 ekin = 1.9217179974809 | erot = 2.74064501961459 | epot = -22.0236920121946 | etot = -17.3613289950991 -45000 ekin = 1.81213357146532 | erot = 2.33969637171489 | epot = -21.9013900155101 | etot = -17.7495600723299 -46000 ekin = 1.70431886268157 | erot = 2.39010616929271 | epot = -21.7951136139008 | etot = -17.7006885819265 -47000 ekin = 1.66181647983356 | erot = 2.43237478783467 | epot = -21.692979578058 | etot = -17.5987883103898 -48000 ekin = 1.6064085128736 | erot = 2.34869900597689 | epot = -21.5897329144351 | etot = -17.6346253955846 -49000 ekin = 1.52653989846239 | erot = 2.00084533105261 | epot = -21.5040522645286 | etot = -17.9766670350136 -50000 ekin = 1.44266718781295 | erot = 2.13453634177553 | epot = -21.4422830581905 | etot = -17.865079528602 -51000 ekin = 1.43550636726016 | erot = 2.23006562743143 | epot = -21.3792358932285 | etot = -17.713663898537 -52000 ekin = 1.41917583919533 | erot = 2.33479503366763 | epot = -21.3396501545003 | etot = -17.5856792816373 -53000 ekin = 1.50159149702876 | erot = 2.56353973620708 | epot = -21.3318420135024 | etot = -17.2667107802665 -54000 ekin = 1.53108046116779 | erot = 2.69431714698444 | epot = -21.3427130336452 | etot = -17.117315425493 -55000 ekin = 1.5720449679094 | erot = 2.27080332163902 | epot = -21.3613604522624 | etot = -17.518512162714 -56000 ekin = 1.49781857063065 | erot = 2.33086022046605 | epot = -21.3901677321077 | etot = -17.561488941011 -57000 ekin = 1.503261266716 | erot = 2.18728874275908 | epot = -21.4375848454808 | etot = -17.7470348360058 -58000 ekin = 1.56885163164476 | erot = 2.04781187994405 | epot = -21.4901198020452 | etot = -17.8734562904564 -59000 ekin = 1.6445687577087 | erot = 2.0921617030342 | epot = -21.5467238774716 | etot = -17.8099934167287 -60000 ekin = 1.6169192573205 | erot = 2.29542751813012 | epot = -21.6038795960773 | etot = -17.6915328206267 -61000 ekin = 1.65884539872101 | erot = 2.1084734948915 | epot = -21.6559771193387 | etot = -17.8886582257262 -62000 ekin = 1.72309094226646 | erot = 2.30407725612069 | epot = -21.7076104489971 | etot = -17.6804422506099 -63000 ekin = 1.68827086718387 | erot = 2.43329143180656 | epot = -21.7495751902361 | etot = -17.6280128912457 -64000 ekin = 1.77925986833289 | erot = 2.43931965882654 | epot = -21.7824788671426 | etot = -17.5638993399832 -65000 ekin = 1.71201207010361 | erot = 2.055652813486 | epot = -21.8004838491859 | etot = -18.0328189655963 -66000 ekin = 1.72258841195346 | erot = 1.8922111104938 | epot = -21.8042275382222 | etot = -18.1894280157749 -67000 ekin = 1.81093386427591 | erot = 1.9714982271847 | epot = -21.8237244535635 | etot = -18.0412923621029 -68000 ekin = 1.92086731218825 | erot = 2.04627775213356 | epot = -21.853856684096 | etot = -17.8867116197742 -69000 ekin = 1.95769420352299 | erot = 2.00695954556819 | epot = -21.8959292342322 | etot = -17.9312754851411 -70000 ekin = 2.04640812952272 | erot = 1.99675167399818 | epot = -21.9385347387981 | etot = -17.8953749352772 -71000 ekin = 2.09757818208408 | erot = 2.01099773767172 | epot = -21.9790979736474 | etot = -17.8705220538916 -72000 ekin = 2.17178409239839 | erot = 2.18113395841071 | epot = -22.015468769256 | etot = -17.6625507184469 -73000 ekin = 2.15190632785464 | erot = 2.45126940688759 | epot = -22.0387524357625 | etot = -17.4355767010203 -74000 ekin = 2.16265422451101 | erot = 2.15818555561656 | epot = -22.0321747353182 | etot = -17.7113349551906 -75000 ekin = 2.14414193832382 | erot = 1.98187999045799 | epot = -22.0167291804319 | etot = -17.8907072516501 -76000 ekin = 2.24692887257252 | erot = 1.89718749935303 | epot = -21.9954563023383 | etot = -17.8513399304128 -77000 ekin = 2.23929641773342 | erot = 1.79331586377881 | epot = -21.9651666845261 | etot = -17.9325544030139 -78000 ekin = 2.25131896609554 | erot = 1.81371170007279 | epot = -21.9326569846905 | etot = -17.8676263185222 -79000 ekin = 2.27306161178794 | erot = 1.71185434931883 | epot = -21.8897569865356 | etot = -17.9048410254288 -80000 ekin = 2.39399894443299 | erot = 1.35732464587517 | epot = -21.8616153060318 | etot = -18.1102917157236 -81000 ekin = 2.47373459732163 | erot = 1.54787737363677 | epot = -21.8542089705401 | etot = -17.8325969995817 -82000 ekin = 2.47280496509114 | erot = 1.57756404285384 | epot = -21.8821357876168 | etot = -17.8317667796718 -83000 ekin = 2.48717741782561 | erot = 1.71069094857345 | epot = -21.9195089096536 | etot = -17.7216405432545 -84000 ekin = 2.44796638425876 | erot = 2.01404972344718 | epot = -21.9668916260735 | etot = -17.5048755183675 -85000 ekin = 2.3957408319547 | erot = 2.32413660190234 | epot = -22.0180542299227 | etot = -17.2981767960657 -86000 ekin = 2.48782292320374 | erot = 1.96978488305034 | epot = -22.0725803391446 | etot = -17.6149725328905 -87000 ekin = 2.57930151405764 | erot = 2.2570902138915 | epot = -22.1348945159438 | etot = -17.2985027879947 -88000 ekin = 2.6956024897412 | erot = 2.13715554675378 | epot = -22.1930571194782 | etot = -17.3602990829832 -89000 ekin = 2.72380030029144 | erot = 2.11665976738326 | epot = -22.2588492472984 | etot = -17.4183891796237 -90000 ekin = 2.7775820443459 | erot = 2.3087167926615 | epot = -22.3316634662033 | etot = -17.2453646291959 -91000 ekin = 2.78121426761679 | erot = 2.06238861884245 | epot = -22.3950019314361 | etot = -17.5513990449768 -92000 ekin = 2.82075935404361 | erot = 2.27555189363852 | epot = -22.4458982217016 | etot = -17.3495869740194 -93000 ekin = 2.74234324408922 | erot = 2.73218737047999 | epot = -22.4777668035594 | etot = -17.0032361889902 -94000 ekin = 2.70595529611257 | erot = 2.8219193945842 | epot = -22.4719589759707 | etot = -16.9440842852739 -95000 ekin = 2.60066897821264 | erot = 2.87810504187081 | epot = -22.4346047957434 | etot = -16.9558307756599 -96000 ekin = 2.6262407611824 | erot = 3.14516589179064 | epot = -22.3619497140362 | etot = -16.5905430610632 -97000 ekin = 2.53528413246992 | erot = 2.79030318337089 | epot = -22.2496930254016 | etot = -16.9241057095608 -98000 ekin = 2.63666210187981 | erot = 2.76857448865096 | epot = -22.1491630400741 | etot = -16.7439264495434 -99000 ekin = 2.65483668512638 | erot = 2.78595031296347 | epot = -22.0460055113192 | etot = -16.6052185132294 -100000 ekin = 2.61516760613048 | erot = 2.20131962587002 | epot = -21.9508073892687 | etot = -17.1343201572682 -101000 ekin = 2.54624393295481 | erot = 2.36995664901277 | epot = -21.8740804698391 | etot = -16.9578798878716 -102000 ekin = 2.51242302732686 | erot = 2.61025478737428 | epot = -21.821356011813 | etot = -16.6986781971118 -103000 ekin = 2.47093986976496 | erot = 2.46981056153027 | epot = -21.7940331055599 | etot = -16.8532826742647 -104000 ekin = 2.46347963016611 | erot = 2.49008073758038 | epot = -21.7873646863928 | etot = -16.8338043186463 -105000 ekin = 2.38625333180197 | erot = 2.62338268192898 | epot = -21.7895340190363 | etot = -16.7798980053054 -106000 ekin = 2.31544255189987 | erot = 2.76529048503053 | epot = -21.7908248307259 | etot = -16.7100917937955 -107000 ekin = 2.35684717555652 | erot = 2.65933844478903 | epot = -21.7713781480754 | etot = -16.7551925277298 -108000 ekin = 2.29901143856397 | erot = 2.67802590245662 | epot = -21.7311454445308 | etot = -16.7541081035102 -109000 ekin = 2.32828462660076 | erot = 2.93774189015171 | epot = -21.6703154087736 | etot = -16.4042888920211 -110000 ekin = 2.27463751555897 | erot = 2.84342022670568 | epot = -21.5866031030149 | etot = -16.4685453607503 -111000 ekin = 2.17735794909434 | erot = 2.50678168266737 | epot = -21.4648745015602 | etot = -16.7807348697985 -112000 ekin = 2.185499595072 | erot = 2.55181336139714 | epot = -21.2989895507539 | etot = -16.5616765942847 -113000 ekin = 2.1730426325684 | erot = 2.34739205656817 | epot = -21.1119565159277 | etot = -16.5915218267911 -114000 ekin = 2.125108069316 | erot = 2.37674761233523 | epot = -20.9271632839068 | etot = -16.4253076022556 -115000 ekin = 2.06139325414478 | erot = 2.59024149702735 | epot = -20.7601756973169 | etot = -16.1085409461448 -116000 ekin = 2.00592136714115 | erot = 2.63732939337337 | epot = -20.6295174385162 | etot = -15.9862666780017 -117000 ekin = 2.00329160062531 | erot = 2.56870813228611 | epot = -20.5296446810243 | etot = -15.9576449481129 -118000 ekin = 2.0174280975583 | erot = 2.46944506284098 | epot = -20.4506063861926 | etot = -15.9637332257933 -119000 ekin = 1.98594704489191 | erot = 2.26746616716464 | epot = -20.4288828122731 | etot = -16.1754696002165 -120000 ekin = 1.94483011509478 | erot = 2.33696205000853 | epot = -20.442383394879 | etot = -16.1605912297756 -121000 ekin = 2.12792735290882 | erot = 2.36924962566049 | epot = -20.4991944142893 | etot = -16.00201743572 -122000 ekin = 2.10495427089355 | erot = 2.48776527931776 | epot = -20.574325415596 | etot = -15.9816058653847 -123000 ekin = 2.17541547749012 | erot = 2.84180455684321 | epot = -20.6672573168908 | etot = -15.6500372825575 -124000 ekin = 2.19585323570719 | erot = 2.81219539890926 | epot = -20.7617372386161 | etot = -15.7536886039996 -125000 ekin = 2.23956101001686 | erot = 2.84608901602504 | epot = -20.8364418009793 | etot = -15.7507917749374 -126000 ekin = 2.29874303635747 | erot = 3.12890547205359 | epot = -20.8639002292415 | etot = -15.4362517208305 -127000 ekin = 2.34552442074478 | erot = 2.96762996381649 | epot = -20.8482814122638 | etot = -15.5351270277026 -128000 ekin = 2.38042396339133 | erot = 2.39829809100068 | epot = -20.7821422786062 | etot = -16.0034202242142 -129000 ekin = 2.38818705381732 | erot = 2.14510497375872 | epot = -20.708044378118 | etot = -16.174752350542 -130000 ekin = 2.27293411796489 | erot = 2.06717107329867 | epot = -20.680722380144 | etot = -16.3406171888804 -131000 ekin = 2.28550173826512 | erot = 1.94055567970255 | epot = -20.6369898880998 | etot = -16.4109324701321 -132000 ekin = 2.26691955879914 | erot = 1.71853531657476 | epot = -20.577540507524 | etot = -16.5920856321501 -133000 ekin = 2.29137866879739 | erot = 1.62868472043517 | epot = -20.5420933212006 | etot = -16.622029931968 -134000 ekin = 2.25290206497431 | erot = 1.68278061233814 | epot = -20.5183097363761 | etot = -16.5826270590636 -135000 ekin = 2.14285941072835 | erot = 1.86118396103706 | epot = -20.5054969500188 | etot = -16.5014535782534 -136000 ekin = 2.12990199371918 | erot = 2.04359124600871 | epot = -20.5201047968038 | etot = -16.3466115570759 -137000 ekin = 2.07754853855295 | erot = 1.83088096227378 | epot = -20.5722472452261 | etot = -16.6638177443993 -138000 ekin = 2.15013934154965 | erot = 2.00941220949273 | epot = -20.667779560491 | etot = -16.5082280094487 -139000 ekin = 2.20517582266463 | erot = 1.94652682269834 | epot = -20.7931525252622 | etot = -16.6414498798992 -140000 ekin = 2.33731236767234 | erot = 1.96166026745082 | epot = -20.9310868774548 | etot = -16.6321142423316 -141000 ekin = 2.24448516285964 | erot = 2.27879036592832 | epot = -21.0648426319454 | etot = -16.5415671031575 -142000 ekin = 2.1931532375379 | erot = 2.32670116857754 | epot = -21.187774798334 | etot = -16.6679203922185 -143000 ekin = 2.151548283963 | erot = 2.38826183428083 | epot = -21.3137287268919 | etot = -16.7739186086481 -144000 ekin = 2.10225107667088 | erot = 2.40324709726068 | epot = -21.4354683955924 | etot = -16.9299702216609 -145000 ekin = 2.06221666396487 | erot = 2.32981540966414 | epot = -21.5580653796756 | etot = -17.1660333060466 -146000 ekin = 2.15268481715545 | erot = 2.24715096803345 | epot = -21.6452484907074 | etot = -17.2454127055185 -147000 ekin = 2.13045113501517 | erot = 2.24956262085626 | epot = -21.724100810277 | etot = -17.3440870544056 -148000 ekin = 2.14237927540729 | erot = 2.32388813542663 | epot = -21.8239853334792 | etot = -17.3577179226453 -149000 ekin = 2.13016451804401 | erot = 2.31003298264327 | epot = -21.9413859720018 | etot = -17.5011884713145 -150000 ekin = 2.1118941592917 | erot = 2.27040882248859 | epot = -22.0736176258281 | etot = -17.6913146440478 -151000 ekin = 2.08490791036346 | erot = 2.53796433942571 | epot = -22.1831326518407 | etot = -17.5602604020515 -152000 ekin = 2.05056796581086 | erot = 2.74378211496597 | epot = -22.2707370073162 | etot = -17.4763869265394 -153000 ekin = 2.01058950481926 | erot = 2.62970741316349 | epot = -22.3376436760766 | etot = -17.6973467580939 -154000 ekin = 2.01943769577487 | erot = 2.39009828792415 | epot = -22.4001638198039 | etot = -17.9906278361049 -155000 ekin = 2.05430763784564 | erot = 2.40978970203131 | epot = -22.4403746514595 | etot = -17.9762773115826 -156000 ekin = 2.10246203476605 | erot = 2.3162862509107 | epot = -22.3947496278242 | etot = -17.9760013421475 -157000 ekin = 2.20121785931622 | erot = 2.26047844907516 | epot = -22.3626746382073 | etot = -17.900978329816 -158000 ekin = 2.16806247020174 | erot = 2.01859116115299 | epot = -22.3794788142255 | etot = -18.1928251828708 -159000 ekin = 2.20647608921295 | erot = 2.03708981782408 | epot = -22.393340456396 | etot = -18.149774549359 -160000 ekin = 2.28482979303694 | erot = 2.06672295727712 | epot = -22.392971509361 | etot = -18.041418759047 -161000 ekin = 2.35408441526349 | erot = 2.11425691782657 | epot = -22.3845712470919 | etot = -17.9162299140018 -162000 ekin = 2.44383531112342 | erot = 2.051421726327 | epot = -22.3873594705055 | etot = -17.8921024330551 -163000 ekin = 2.38397054654208 | erot = 2.18088509829525 | epot = -22.4046928902402 | etot = -17.8398372454029 -164000 ekin = 2.36323785475495 | erot = 2.24099333696013 | epot = -22.4304254420051 | etot = -17.82619425029 -165000 ekin = 2.42861068657701 | erot = 2.32334175306822 | epot = -22.4693846686275 | etot = -17.7174322289823 -166000 ekin = 2.49646527013099 | erot = 2.76008268343011 | epot = -22.5024150074813 | etot = -17.2458670539202 -167000 ekin = 2.39742733231154 | erot = 2.66606455445541 | epot = -22.5059226951214 | etot = -17.4424308083544 -168000 ekin = 2.48222864422377 | erot = 2.12985047091143 | epot = -22.4839259607868 | etot = -17.8718468456516 -169000 ekin = 2.34389140284719 | erot = 2.23877784986582 | epot = -22.4355001459226 | etot = -17.8528308932096 -170000 ekin = 2.27819176115938 | erot = 2.38937348011876 | epot = -22.3963232925857 | etot = -17.7287580513075 -171000 ekin = 2.26183375697858 | erot = 2.6630881316761 | epot = -22.3493672389157 | etot = -17.424445350261 -172000 ekin = 2.27023963981113 | erot = 2.54732213285255 | epot = -22.2868682454192 | etot = -17.4693064727556 -173000 ekin = 2.19713801069004 | erot = 2.39492663110738 | epot = -22.206730666232 | etot = -17.6146660244346 -174000 ekin = 2.08128149693209 | erot = 2.65361881164586 | epot = -22.1239183165146 | etot = -17.3890180079366 -175000 ekin = 2.03179136441175 | erot = 2.6576915931798 | epot = -22.0831649919729 | etot = -17.3936820343813 -176000 ekin = 1.92235220335479 | erot = 2.46758244642911 | epot = -22.0704760764067 | etot = -17.6805414266228 -177000 ekin = 1.8767629533276 | erot = 2.76485058121241 | epot = -22.0943278887433 | etot = -17.4527143542032 -178000 ekin = 1.8196851112205 | erot = 3.06889049439786 | epot = -22.1713258315083 | etot = -17.28275022589 -179000 ekin = 1.83239453530745 | erot = 2.97256669493261 | epot = -22.3031073057822 | etot = -17.4981460755421 -180000 ekin = 1.78621083222566 | erot = 3.29401414659415 | epot = -22.470138760406 | etot = -17.3899137815862 -181000 ekin = 1.8851818529848 | erot = 3.13321574647615 | epot = -22.6327591209892 | etot = -17.6143615215283 -182000 ekin = 1.91900100882708 | erot = 2.86862183641649 | epot = -22.7815951170131 | etot = -17.9939722717695 -183000 ekin = 2.05132570727861 | erot = 3.08267197262641 | epot = -22.909220686437 | etot = -17.7752230065319 -184000 ekin = 2.06184088528539 | erot = 3.2007444069867 | epot = -23.0268740612164 | etot = -17.7642887689443 -185000 ekin = 2.09012289683705 | erot = 3.47009431072624 | epot = -23.1337090395161 | etot = -17.5734918319528 -186000 ekin = 2.23866301207462 | erot = 3.60859469886155 | epot = -23.1738137395751 | etot = -17.3265560286389 -187000 ekin = 2.42181473602224 | erot = 3.85086245359563 | epot = -23.1972395336004 | etot = -16.9245623439825 -188000 ekin = 2.41473791720882 | erot = 4.13943673363265 | epot = -23.313660149446 | etot = -16.7594854986045 -189000 ekin = 2.40456237424793 | erot = 4.00070701501225 | epot = -23.3710796524504 | etot = -16.9658102631902 -190000 ekin = 2.3927506641681 | erot = 3.65894410977791 | epot = -23.3540165218533 | etot = -17.3023217479073 -191000 ekin = 2.40766626916779 | erot = 4.27535474629197 | epot = -23.2939306874288 | etot = -16.610909671969 -192000 ekin = 2.38476057345244 | erot = 4.12521169410209 | epot = -23.1922092725541 | etot = -16.6822370049996 -193000 ekin = 2.26302104637807 | erot = 3.7779402618447 | epot = -23.0633113366603 | etot = -17.0223500284375 -194000 ekin = 2.10155057993347 | erot = 3.4992268119145 | epot = -22.9254751366501 | etot = -17.3246977448021 -195000 ekin = 2.03962481718054 | erot = 3.25259602899594 | epot = -22.769807353731 | etot = -17.4775865075545 -196000 ekin = 2.06049369787786 | erot = 2.84778946059528 | epot = -22.5997694102263 | etot = -17.6914862517532 -197000 ekin = 2.03160567713305 | erot = 2.37370828456973 | epot = -22.4368418077991 | etot = -18.0315278460963 -198000 ekin = 2.08676704026153 | erot = 2.19482531442788 | epot = -22.2622823748209 | etot = -17.9806900201315 -199000 ekin = 2.05269408710182 | erot = 2.16400413646367 | epot = -22.1035002649819 | etot = -17.8868020414165 -200000 ekin = 2.01411832170936 | erot = 2.38698541496883 | epot = -21.9546297375271 | etot = -17.5535260008489 -201000 ekin = 2.01209192808734 | erot = 2.38205260132373 | epot = -21.839087918056 | etot = -17.444943388645 -202000 ekin = 1.90781796628413 | erot = 2.36530018659051 | epot = -21.7246902929986 | etot = -17.4515721401239 -203000 ekin = 1.80024846565389 | erot = 2.34259351313096 | epot = -21.615977482744 | etot = -17.4731355039592 -204000 ekin = 1.68484818472322 | erot = 2.41487740212502 | epot = -21.5446736069975 | etot = -17.4449480201493 -205000 ekin = 1.6279281345828 | erot = 2.51982872964271 | epot = -21.5011323457791 | etot = -17.3533754815536 -206000 ekin = 1.55411064978348 | erot = 2.69683235574055 | epot = -21.4677288967242 | etot = -17.2167858912001 -207000 ekin = 1.51044177325198 | erot = 2.86067615909017 | epot = -21.4416223674891 | etot = -17.0705044351469 -208000 ekin = 1.46178623775162 | erot = 3.09687215817313 | epot = -21.3952301582476 | etot = -16.8365717623228 -209000 ekin = 1.49930719102405 | erot = 2.64986686100816 | epot = -21.3194384463854 | etot = -17.1702643943532 -210000 ekin = 1.48596643994187 | erot = 2.49507203528868 | epot = -21.2123168093858 | etot = -17.2312783341552 -211000 ekin = 1.51700235708605 | erot = 2.85982490581494 | epot = -21.0854390229479 | etot = -16.7086117600469 -212000 ekin = 1.47699871968623 | erot = 2.51260914037785 | epot = -20.9565961085739 | etot = -16.9669882485098 -213000 ekin = 1.58916579351334 | erot = 2.61661121884075 | epot = -20.8229216474679 | etot = -16.6171446351139 -214000 ekin = 1.62272322843393 | erot = 2.42273280311444 | epot = -20.7122766474859 | etot = -16.6668206159375 -215000 ekin = 1.66159030501777 | erot = 2.39943071607579 | epot = -20.6287014799337 | etot = -16.5676804588402 -216000 ekin = 1.74578478011215 | erot = 2.33284367785392 | epot = -20.5774611193674 | etot = -16.4988326614014 -217000 ekin = 1.86008672447786 | erot = 2.48365359198228 | epot = -20.5783803604762 | etot = -16.2346400440161 -218000 ekin = 1.88693206179544 | erot = 2.61817641260771 | epot = -20.6245681941586 | etot = -16.1194597197555 -219000 ekin = 1.9954584685533 | erot = 2.51280586705981 | epot = -20.672275526231 | etot = -16.1640111906179 -220000 ekin = 2.07891649227218 | erot = 2.43958393551872 | epot = -20.7460641755868 | etot = -16.2275637477959 -221000 ekin = 2.07405609075925 | erot = 2.36260767845184 | epot = -20.8472863845651 | etot = -16.410622615354 -222000 ekin = 2.10307745764232 | erot = 2.54950611704614 | epot = -20.9726401140739 | etot = -16.3200565393854 -223000 ekin = 2.029905607029 | erot = 2.36445779587677 | epot = -21.0835627182511 | etot = -16.6891993153454 -224000 ekin = 2.16888148730472 | erot = 2.48643165117694 | epot = -21.1978785829812 | etot = -16.5425654444995 -225000 ekin = 2.30521694661694 | erot = 2.40413284955319 | epot = -21.3143167094642 | etot = -16.6049669132941 -226000 ekin = 2.42660104949029 | erot = 2.10961133192969 | epot = -21.4003288303496 | etot = -16.8641164489296 -227000 ekin = 2.51989265457943 | erot = 2.19538124871698 | epot = -21.4710250786467 | etot = -16.7557511753503 -228000 ekin = 2.68551344341426 | erot = 2.30229521160067 | epot = -21.5296149017981 | etot = -16.5418062467832 -229000 ekin = 2.59976522820206 | erot = 2.51681087235227 | epot = -21.5666762700905 | etot = -16.4501001695361 -230000 ekin = 2.5850335929182 | erot = 2.17214995252271 | epot = -21.5872332974482 | etot = -16.8300497520073 -231000 ekin = 2.62353866357519 | erot = 2.17431567394796 | epot = -21.5820516856057 | etot = -16.7841973480826 -232000 ekin = 2.59120478967399 | erot = 2.34006912797248 | epot = -21.567210238379 | etot = -16.6359363207325 -233000 ekin = 2.51791287332682 | erot = 2.16488342987888 | epot = -21.5519147308628 | etot = -16.8691184276571 -234000 ekin = 2.48481380355974 | erot = 2.21816982784481 | epot = -21.5223665657165 | etot = -16.819382934312 -235000 ekin = 2.41086403910145 | erot = 2.10316509959354 | epot = -21.4789613614541 | etot = -16.9649322227591 -236000 ekin = 2.40928284749433 | erot = 1.88888489131681 | epot = -21.4361120637083 | etot = -17.1379443248971 -237000 ekin = 2.56301564001043 | erot = 1.7367156365967 | epot = -21.4280913003545 | etot = -17.1283600237474 -238000 ekin = 2.55765653830743 | erot = 1.90914079819508 | epot = -21.4255674324867 | etot = -16.9587700959842 -239000 ekin = 2.62181377631197 | erot = 2.06765286499137 | epot = -21.4529783008628 | etot = -16.7635116595594 -240000 ekin = 2.64076354676094 | erot = 2.31865643186807 | epot = -21.5224999667005 | etot = -16.5630799880715 -241000 ekin = 2.67609348690617 | erot = 2.52623661982354 | epot = -21.6079626104587 | etot = -16.405632503729 -242000 ekin = 2.63558109361467 | erot = 2.91329495494509 | epot = -21.6817125780998 | etot = -16.1328365295401 -243000 ekin = 2.76874739439914 | erot = 3.19547631893849 | epot = -21.72991854209 | etot = -15.7656948287524 -244000 ekin = 2.76082392607157 | erot = 2.9973885554399 | epot = -21.76547993096 | etot = -16.0072674494486 -245000 ekin = 2.84856552527554 | erot = 3.5561039977299 | epot = -21.7868813066433 | etot = -15.3822117836378 -246000 ekin = 2.74592112218097 | erot = 3.46897250198803 | epot = -21.7812302083596 | etot = -15.5663365841906 -247000 ekin = 2.62843885877447 | erot = 3.3915912792894 | epot = -21.7507462517775 | etot = -15.7307161137136 -248000 ekin = 2.6265799023713 | erot = 2.96254281821237 | epot = -21.6850863371033 | etot = -16.0959636165196 -249000 ekin = 2.64689987490188 | erot = 2.46750058971822 | epot = -21.6214034121611 | etot = -16.507002947541 -250000 ekin = 2.59258413901056 | erot = 1.95894591185221 | epot = -21.5523796219694 | etot = -17.0008495711067 -251000 ekin = 2.50508525922248 | erot = 1.94700044531511 | epot = -21.485640639306 | etot = -17.0335549347684 -252000 ekin = 2.362061411861 | erot = 2.03422118114505 | epot = -21.4223545940681 | etot = -17.0260720010621 -253000 ekin = 2.309350605284 | erot = 1.94736645762202 | epot = -21.3716222045374 | etot = -17.1149051416314 -254000 ekin = 2.2527459693501 | erot = 1.98706179687154 | epot = -21.3578828633465 | etot = -17.1180750971248 -255000 ekin = 2.24877704371088 | erot = 1.94793350141006 | epot = -21.3679438916479 | etot = -17.171233346527 -256000 ekin = 2.15038460246957 | erot = 2.1353664164586 | epot = -21.3873823966765 | etot = -17.1016313777483 -257000 ekin = 2.14820686493293 | erot = 1.95792063838272 | epot = -21.4016298030359 | etot = -17.2955022997202 -258000 ekin = 2.21551042205357 | erot = 2.08286212737995 | epot = -21.4265487793698 | etot = -17.1281762299363 -259000 ekin = 2.06173733154792 | erot = 1.93722502209168 | epot = -21.4284901665386 | etot = -17.429527812899 -260000 ekin = 1.95779184392074 | erot = 2.10071945094421 | epot = -21.4431554356543 | etot = -17.3846441407893 -261000 ekin = 1.89111873040642 | erot = 2.27491420373984 | epot = -21.4742539366704 | etot = -17.3082210025241 -262000 ekin = 1.81155628887094 | erot = 2.76845022524668 | epot = -21.5133565631458 | etot = -16.9333500490282 -263000 ekin = 1.78548461411774 | erot = 2.58995272844158 | epot = -21.5741933378567 | etot = -17.1987559952974 -264000 ekin = 1.70470903910482 | erot = 2.52740722130143 | epot = -21.6543975630333 | etot = -17.422281302627 -265000 ekin = 1.70456921180774 | erot = 2.91128169616601 | epot = -21.7314640373146 | etot = -17.1156131293409 -266000 ekin = 1.70108763348245 | erot = 3.15353043902165 | epot = -21.8059636436342 | etot = -16.9513455711301 -267000 ekin = 1.68792919988863 | erot = 2.90455900057175 | epot = -21.870732648304 | etot = -17.2782444478436 -268000 ekin = 1.72057453763242 | erot = 2.62604659087867 | epot = -21.9225381178383 | etot = -17.5759169893272 -269000 ekin = 1.78712640141424 | erot = 2.75599254857463 | epot = -21.9527991628362 | etot = -17.4096802128474 -270000 ekin = 1.72857790804084 | erot = 2.80083154386433 | epot = -21.9488059520795 | etot = -17.4193965001743 -271000 ekin = 1.64099428775304 | erot = 2.64687538276786 | epot = -21.9170243489263 | etot = -17.6291546784054 -272000 ekin = 1.58570258321571 | erot = 2.46968320121808 | epot = -21.8446210346508 | etot = -17.789235250217 -273000 ekin = 1.63767201216319 | erot = 2.19946786706664 | epot = -21.7638929876942 | etot = -17.9267531084643 -274000 ekin = 1.59847478128875 | erot = 2.30908990938638 | epot = -21.668243139743 | etot = -17.7606784490679 -275000 ekin = 1.48392569489385 | erot = 2.19949617068972 | epot = -21.5548162861332 | etot = -17.8713944205497 -276000 ekin = 1.39307584924635 | erot = 2.23039538438481 | epot = -21.4256702629286 | etot = -17.8021990292974 -277000 ekin = 1.32228191847669 | erot = 2.13983606829658 | epot = -21.3067538507252 | etot = -17.844635863952 -278000 ekin = 1.28711477346599 | erot = 2.14456329557357 | epot = -21.224078274628 | etot = -17.7924002055884 -279000 ekin = 1.28936005013437 | erot = 2.38491555516954 | epot = -21.173548547693 | etot = -17.4992729423891 -280000 ekin = 1.21003074239703 | erot = 2.42890760862482 | epot = -21.1457609661738 | etot = -17.5068226151519 -281000 ekin = 1.29885744861028 | erot = 2.42325573855922 | epot = -21.1507776171849 | etot = -17.4286644300154 -282000 ekin = 1.25436778972245 | erot = 2.81925761990964 | epot = -21.1898482264 | etot = -17.1162228167679 -283000 ekin = 1.21194774091223 | erot = 2.81987884081118 | epot = -21.2915251292642 | etot = -17.2596985475408 -284000 ekin = 1.18679083068176 | erot = 2.85260842120876 | epot = -21.4111056079338 | etot = -17.3717063560432 -285000 ekin = 1.15631267773667 | erot = 2.90112491489683 | epot = -21.5215297070962 | etot = -17.4640921144627 -286000 ekin = 1.1927926822259 | erot = 2.85809873900105 | epot = -21.6217291121405 | etot = -17.5708376909136 -287000 ekin = 1.26041360220417 | erot = 2.73020556183275 | epot = -21.6926219129291 | etot = -17.7020027488922 -288000 ekin = 1.28925684516283 | erot = 2.41344019790321 | epot = -21.7395791395394 | etot = -18.0368820964733 -289000 ekin = 1.32958093505212 | erot = 2.2719700407486 | epot = -21.7753244471437 | etot = -18.173773471343 -290000 ekin = 1.40642675848334 | erot = 1.95570600704145 | epot = -21.8122371335501 | etot = -18.4501043680253 -291000 ekin = 1.43917988615079 | erot = 1.90335102621715 | epot = -21.8672634472312 | etot = -18.5247325348633 -292000 ekin = 1.45457728536612 | erot = 1.91918018244104 | epot = -21.9211778027209 | etot = -18.5474203349137 -293000 ekin = 1.54025708206043 | erot = 1.76739883625603 | epot = -21.9892221465386 | etot = -18.6815662282221 -294000 ekin = 1.63446508682299 | erot = 1.86338835798862 | epot = -22.0608666741349 | etot = -18.5630132293233 -295000 ekin = 1.81613674682346 | erot = 1.9028469472332 | epot = -22.1395305108088 | etot = -18.4205468167521 -296000 ekin = 1.90988071285018 | erot = 2.10518814801487 | epot = -22.2099314509302 | etot = -18.1948625900651 -297000 ekin = 1.95608798955045 | erot = 2.52702443883807 | epot = -22.2985651779531 | etot = -17.8154527495646 -298000 ekin = 2.05852737833142 | erot = 2.38905675468749 | epot = -22.3766545803973 | etot = -17.9290704473783 -299000 ekin = 2.1864411137905 | erot = 2.43787113082697 | epot = -22.4274426042905 | etot = -17.8031303596731 -300000 ekin = 2.25246210387436 | erot = 2.26714642530523 | epot = -22.4460120088431 | etot = -17.9264034796635 -301000 ekin = 2.35563337457493 | erot = 1.81807021650493 | epot = -22.4572545711889 | etot = -18.2835509801091 -302000 ekin = 2.42168935052576 | erot = 2.12272372548235 | epot = -22.4773288548022 | etot = -17.9329157787941 -303000 ekin = 2.48491149619623 | erot = 1.80440720027866 | epot = -22.49978709942 | etot = -18.2104684029451 -304000 ekin = 2.57055300825417 | erot = 1.71612576378991 | epot = -22.5136290909673 | etot = -18.2269503189232 -305000 ekin = 2.60127252345969 | erot = 1.60228999221232 | epot = -22.5079813416075 | etot = -18.3044188259355 -306000 ekin = 2.65871790294493 | erot = 1.61152940110746 | epot = -22.4881104545321 | etot = -18.2178631504797 -307000 ekin = 2.67302778478971 | erot = 1.88303236420289 | epot = -22.4558851508275 | etot = -17.8998250018349 -308000 ekin = 2.66315429067354 | erot = 2.10086190187488 | epot = -22.4194774636684 | etot = -17.65546127112 -309000 ekin = 2.62361235711079 | erot = 2.06716291649094 | epot = -22.3854389472788 | etot = -17.694663673677 -310000 ekin = 2.65346557302746 | erot = 2.43388315560348 | epot = -22.3516578015447 | etot = -17.2643090729137 -311000 ekin = 2.62717610811387 | erot = 2.36697019339671 | epot = -22.3173746471545 | etot = -17.323228345644 -312000 ekin = 2.76485058199136 | erot = 2.29893166031318 | epot = -22.3073398967791 | etot = -17.2435576544746 -313000 ekin = 2.91401216196337 | erot = 2.42859802814641 | epot = -22.2874024124532 | etot = -16.9447922223434 -314000 ekin = 2.91385799167544 | erot = 1.91396248977988 | epot = -22.2694749773675 | etot = -17.4416544959122 -315000 ekin = 2.93036873457095 | erot = 1.99716548782002 | epot = -22.2742890679512 | etot = -17.3467548455602 -316000 ekin = 3.03268788685611 | erot = 1.92510083916592 | epot = -22.2577485073753 | etot = -17.2999597813533 -317000 ekin = 3.0878759484766 | erot = 1.92578200831355 | epot = -22.2266829567097 | etot = -17.2130249999196 -318000 ekin = 3.13577891188647 | erot = 1.80317853500181 | epot = -22.1919523893646 | etot = -17.2529949424764 -319000 ekin = 3.20520648794502 | erot = 1.70269113516979 | epot = -22.1746193500525 | etot = -17.2667217269377 -320000 ekin = 3.29702074479474 | erot = 1.5315778223532 | epot = -22.1625795722847 | etot = -17.3339810051367 -321000 ekin = 3.3450444842282 | erot = 1.62378232552177 | epot = -22.1868841736045 | etot = -17.2180573638545 -322000 ekin = 3.38460168822981 | erot = 1.76562508880759 | epot = -22.2499937572736 | etot = -17.0997669802362 -323000 ekin = 3.30048690012861 | erot = 1.78922162860215 | epot = -22.3245621231124 | etot = -17.2348535943816 -324000 ekin = 3.21996003388857 | erot = 2.07375779111671 | epot = -22.4074947135766 | etot = -17.1137768885713 -325000 ekin = 3.1932006584649 | erot = 2.34417123194124 | epot = -22.489592505192 | etot = -16.9522206147858 -326000 ekin = 3.13574523293136 | erot = 2.35602865246346 | epot = -22.5449076606476 | etot = -17.0531337752528 -327000 ekin = 3.06250064041744 | erot = 2.56089976464128 | epot = -22.5763641985364 | etot = -16.9529637934777 -328000 ekin = 2.98028960475491 | erot = 2.43252122765914 | epot = -22.5713698367082 | etot = -17.1585590042941 -329000 ekin = 3.00073413437889 | erot = 2.54697247273636 | epot = -22.5115486252432 | etot = -16.963842018128 -330000 ekin = 2.95148018624182 | erot = 2.24389127882677 | epot = -22.4149230401769 | etot = -17.2195515751083 -331000 ekin = 2.81139520816004 | erot = 2.33469163507243 | epot = -22.302381597186 | etot = -17.1562947539535 -332000 ekin = 2.70201927753231 | erot = 2.23446425932906 | epot = -22.1825698377621 | etot = -17.2460863009007 -333000 ekin = 2.67216560815672 | erot = 2.33828838842037 | epot = -22.1081794049503 | etot = -17.0977254083733 -334000 ekin = 2.63564129688352 | erot = 2.3844516220081 | epot = -22.0521006108914 | etot = -17.0320076919998 -335000 ekin = 2.49363748710296 | erot = 2.39927202409598 | epot = -21.999755390881 | etot = -17.1068458796821 -336000 ekin = 2.32703156354336 | erot = 2.49661552302095 | epot = -21.9570264750564 | etot = -17.1333793884921 -337000 ekin = 2.40437911185033 | erot = 2.34787944862516 | epot = -21.9196555873364 | etot = -17.167397026861 -338000 ekin = 2.41476505798858 | erot = 2.13162500253263 | epot = -21.8968278484035 | etot = -17.3504377878823 -339000 ekin = 2.43793058775621 | erot = 2.41901135922114 | epot = -21.903625267802 | etot = -17.0466833208247 -340000 ekin = 2.49068476405757 | erot = 2.44754202713574 | epot = -21.9103500540911 | etot = -16.9721232628978 -341000 ekin = 2.50472420190464 | erot = 2.67064038857613 | epot = -21.9332795205211 | etot = -16.7579149300404 -342000 ekin = 2.56647086804824 | erot = 2.61525528001605 | epot = -21.9674734299045 | etot = -16.7857472818402 -343000 ekin = 2.51904673868565 | erot = 2.55676588472587 | epot = -21.9948706708333 | etot = -16.9190580474217 -344000 ekin = 2.60508290174675 | erot = 2.48137560215985 | epot = -21.9825601130743 | etot = -16.8961016091677 -345000 ekin = 2.63784673980717 | erot = 2.00206586549288 | epot = -21.9580088648429 | etot = -17.3180962595428 -346000 ekin = 2.62397891911575 | erot = 2.06342882396961 | epot = -21.9497310194665 | etot = -17.2623232763812 -347000 ekin = 2.65803154655934 | erot = 2.1732091469081 | epot = -21.9288714180669 | etot = -17.0976307245995 -348000 ekin = 2.61080877072561 | erot = 2.24900638089749 | epot = -21.9064648355581 | etot = -17.046649683935 -349000 ekin = 2.56285615073655 | erot = 2.19373993711379 | epot = -21.9340203469075 | etot = -17.1774242590572 -350000 ekin = 2.52909341929274 | erot = 2.40459665484317 | epot = -21.9698973375558 | etot = -17.0362072634199 -351000 ekin = 2.49713504985993 | erot = 2.44402722640777 | epot = -22.0050349016586 | etot = -17.0638726253909 -352000 ekin = 2.4400081511828 | erot = 2.31901759386439 | epot = -22.0353401663223 | etot = -17.2763144212751 -353000 ekin = 2.43137304156583 | erot = 2.58293559904024 | epot = -22.0473314992667 | etot = -17.0330228586606 -354000 ekin = 2.42872461457131 | erot = 2.20097693718207 | epot = -22.0593257242364 | etot = -17.429624172483 -355000 ekin = 2.33110822210744 | erot = 2.4206307096628 | epot = -22.0716103668382 | etot = -17.3198714350679 -356000 ekin = 2.3039890517443 | erot = 2.62795866448668 | epot = -22.0804347592131 | etot = -17.1484870429821 -357000 ekin = 2.31942397069004 | erot = 2.59655320443807 | epot = -22.0821788434023 | etot = -17.1662016682742 -358000 ekin = 2.31430837414611 | erot = 2.83712652813159 | epot = -22.072502185868 | etot = -16.9210672835903 -359000 ekin = 2.31455342359158 | erot = 2.75771738371944 | epot = -22.0399086183635 | etot = -16.9676378110525 -360000 ekin = 2.33176210518086 | erot = 2.71178887834458 | epot = -22.0076297483562 | etot = -16.9640787648308 -361000 ekin = 2.27214122387383 | erot = 2.81145339858132 | epot = -21.9599421657393 | etot = -16.8763475432841 -362000 ekin = 2.29940723820851 | erot = 2.47979741361589 | epot = -21.9089639290965 | etot = -17.1297592772721 -363000 ekin = 2.53443578574928 | erot = 2.53169478867016 | epot = -21.8243312678077 | etot = -16.7582006933883 -364000 ekin = 2.62218089033857 | erot = 2.40320793892339 | epot = -21.7324712534029 | etot = -16.7070824241409 -365000 ekin = 2.7675580876352 | erot = 1.89475409755416 | epot = -21.6405111096152 | etot = -16.9781989244259 -366000 ekin = 2.83684484493777 | erot = 1.57102850121852 | epot = -21.5686856667024 | etot = -17.1608123205461 -367000 ekin = 2.93599158208377 | erot = 1.35687050095051 | epot = -21.4921061985772 | etot = -17.199244115543 -368000 ekin = 3.10052552420318 | erot = 1.34392548947238 | epot = -21.4550475057325 | etot = -17.0105964920569 -369000 ekin = 3.32282273578325 | erot = 1.444496693381 | epot = -21.469634605235 | etot = -16.7023151760708 -370000 ekin = 3.32440357214629 | erot = 1.32498034754162 | epot = -21.5235244672076 | etot = -16.8741405475197 -371000 ekin = 3.19604825174787 | erot = 1.32912305315194 | epot = -21.6063167417295 | etot = -17.0811454368297 -372000 ekin = 3.24806725016557 | erot = 1.57623327064951 | epot = -21.7023719429117 | etot = -16.8780714220966 -373000 ekin = 3.19541088772615 | erot = 1.59021472687934 | epot = -21.8029802274107 | etot = -17.0173546128052 -374000 ekin = 3.26135365290669 | erot = 1.85216595682046 | epot = -21.8950570456544 | etot = -16.7815374359273 -375000 ekin = 3.29383454867966 | erot = 2.06907009365906 | epot = -21.9845454700943 | etot = -16.6216408277556 -376000 ekin = 3.20015592859739 | erot = 2.07351416601095 | epot = -22.0952882395876 | etot = -16.8216181449793 -377000 ekin = 3.09004850922738 | erot = 2.18294615546873 | epot = -22.1887281106778 | etot = -16.9157334459817 -378000 ekin = 3.05043348195281 | erot = 2.51583225096577 | epot = -22.263666143955 | etot = -16.6974004110364 -379000 ekin = 3.10166908828999 | erot = 2.66676931647561 | epot = -22.3392187414395 | etot = -16.5707803366739 -380000 ekin = 3.11503780326003 | erot = 2.6084093126981 | epot = -22.3678930086929 | etot = -16.6444458927347 -381000 ekin = 3.11901255865583 | erot = 2.5131674520525 | epot = -22.3595089455393 | etot = -16.727328934831 -382000 ekin = 3.08198965968261 | erot = 2.54216489271882 | epot = -22.3171355116317 | etot = -16.6929809592303 -383000 ekin = 3.08529312773617 | erot = 2.60747953716485 | epot = -22.268125758685 | etot = -16.575353093784 -384000 ekin = 3.06435455473092 | erot = 2.59008305218086 | epot = -22.2008329018472 | etot = -16.5463952949354 -385000 ekin = 2.96902524929809 | erot = 2.39487400705568 | epot = -22.1308203226012 | etot = -16.7669210662474 -386000 ekin = 2.94398257253719 | erot = 2.3562498967375 | epot = -22.0974491806139 | etot = -16.7972167113393 -387000 ekin = 2.90022143016866 | erot = 2.26095116124118 | epot = -22.0819030869075 | etot = -16.9207304954977 -388000 ekin = 2.81389126988738 | erot = 2.13357533996891 | epot = -22.1104886391662 | etot = -17.1630220293099 -389000 ekin = 2.86348776127269 | erot = 2.05672668796337 | epot = -22.1951193908387 | etot = -17.2749049416026 -390000 ekin = 2.77165535979985 | erot = 2.1536573950014 | epot = -22.3132389416923 | etot = -17.387926186891 -391000 ekin = 2.77370479657934 | erot = 2.43647051356027 | epot = -22.4565212308196 | etot = -17.24634592068 -392000 ekin = 2.76583278927001 | erot = 2.40676865464339 | epot = -22.5818573009823 | etot = -17.4092558570689 -393000 ekin = 2.8090002415766 | erot = 2.37169277236098 | epot = -22.708659499688 | etot = -17.5279664857504 -394000 ekin = 2.87248081177523 | erot = 2.11617756482167 | epot = -22.8170775591549 | etot = -17.828419182558 -395000 ekin = 2.88095223032719 | erot = 2.05659355426901 | epot = -22.8808764228085 | etot = -17.9433306382123 -396000 ekin = 2.93418192071603 | erot = 2.30478582950589 | epot = -22.9097915865589 | etot = -17.670823836337 -397000 ekin = 2.98163695220519 | erot = 2.08558984982203 | epot = -22.9183417641045 | etot = -17.8511149620773 -398000 ekin = 2.98779262545462 | erot = 2.1519208232311 | epot = -22.9077750506591 | etot = -17.7680616019734 -399000 ekin = 2.91865693266167 | erot = 1.82887135319329 | epot = -22.8818662686362 | etot = -18.1343379827812 -400000 ekin = 2.90983153702377 | erot = 1.84033842076736 | epot = -22.8234620217338 | etot = -18.0732920639427 -401000 ekin = 2.82193337892235 | erot = 1.65785555934519 | epot = -22.7432945990589 | etot = -18.2635056607914 -402000 ekin = 2.71231263059655 | erot = 1.81039261887843 | epot = -22.6593739244624 | etot = -18.1366686749875 -403000 ekin = 2.66036084604549 | erot = 2.02498533176227 | epot = -22.6001656022283 | etot = -17.9148194244206 -404000 ekin = 2.57068790240545 | erot = 1.93095594974698 | epot = -22.5470237392586 | etot = -18.0453798871061 -405000 ekin = 2.56561221793745 | erot = 1.68739793089169 | epot = -22.480605837446 | etot = -18.2275956886169 -406000 ekin = 2.49833625235135 | erot = 1.48188239687435 | epot = -22.4539596863985 | etot = -18.4737410371728 -407000 ekin = 2.49021560270514 | erot = 1.5892860254214 | epot = -22.4700632657781 | etot = -18.3905616376516 -408000 ekin = 2.38021871164262 | erot = 1.73637964468692 | epot = -22.4959988290513 | etot = -18.3794004727218 -409000 ekin = 2.29461436770141 | erot = 1.95814824220571 | epot = -22.5206422995263 | etot = -18.2678796896192 -410000 ekin = 2.25736852989513 | erot = 2.37993089507051 | epot = -22.5486602508663 | etot = -17.9113608259007 -411000 ekin = 2.21596387204285 | erot = 2.74396072623423 | epot = -22.5838815063887 | etot = -17.6239569081116 -412000 ekin = 2.20994969108704 | erot = 2.86593591747017 | epot = -22.6211739699291 | etot = -17.5452883613719 -413000 ekin = 2.24794753023262 | erot = 3.00088801126985 | epot = -22.6476708665275 | etot = -17.3988353250251 -414000 ekin = 2.14160819513185 | erot = 3.01120724411814 | epot = -22.6376025284281 | etot = -17.4847870891781 -415000 ekin = 2.14491177835009 | erot = 2.93215202860195 | epot = -22.5902585718866 | etot = -17.5131947649345 -416000 ekin = 2.10193769123485 | erot = 2.98101624126922 | epot = -22.5118964710199 | etot = -17.4289425385158 -417000 ekin = 2.07066635663256 | erot = 2.60488497680169 | epot = -22.4065047924709 | etot = -17.7309534590366 -418000 ekin = 2.07740574841323 | erot = 2.73315084489166 | epot = -22.2898027885339 | etot = -17.479246195229 -419000 ekin = 1.98085199943436 | erot = 2.44747426745325 | epot = -22.163133683714 | etot = -17.7348074168264 -420000 ekin = 1.95880289350344 | erot = 2.55129347690097 | epot = -22.0482798158306 | etot = -17.5381834454262 -421000 ekin = 1.99828966251063 | erot = 2.20799196393455 | epot = -21.9395525585648 | etot = -17.7332709321197 -422000 ekin = 1.93529999466694 | erot = 2.35358466371906 | epot = -21.8587107341242 | etot = -17.5698260757382 -423000 ekin = 1.84611594143486 | erot = 2.2522856588745 | epot = -21.820655990977 | etot = -17.7222543906677 -424000 ekin = 1.92830552207798 | erot = 1.92697824358688 | epot = -21.7779729704118 | etot = -17.9226892047469 -425000 ekin = 1.87968918412311 | erot = 2.04838530467769 | epot = -21.7345809752812 | etot = -17.8065064864804 -426000 ekin = 1.85564129701465 | erot = 2.1399138178221 | epot = -21.7013928959337 | etot = -17.7058377810969 -427000 ekin = 1.86146118829923 | erot = 2.21385079035759 | epot = -21.6794945474636 | etot = -17.6041825688068 -428000 ekin = 1.93768082509312 | erot = 2.13363270684648 | epot = -21.6773435664083 | etot = -17.6060300344687 -429000 ekin = 1.99945365892741 | erot = 2.19562243163486 | epot = -21.70540364656 | etot = -17.5103275559977 -430000 ekin = 2.09718842591568 | erot = 2.34633202136167 | epot = -21.7371065581004 | etot = -17.2935861108231 -431000 ekin = 2.17999939901923 | erot = 2.30896770966998 | epot = -21.7414717361356 | etot = -17.2525046274464 -432000 ekin = 2.25849803136384 | erot = 2.37380554728488 | epot = -21.7217776472067 | etot = -17.089474068558 -433000 ekin = 2.24429029360173 | erot = 2.44429429006325 | epot = -21.7017276929561 | etot = -17.0131431092911 -434000 ekin = 2.3540638574789 | erot = 2.48920790113105 | epot = -21.7007812192857 | etot = -16.8575094606758 -435000 ekin = 2.2473788015354 | erot = 2.46595163485294 | epot = -21.7063339873007 | etot = -16.9930035509124 -436000 ekin = 2.23230082302271 | erot = 2.42669718967145 | epot = -21.7123927262193 | etot = -17.0533947135251 -437000 ekin = 2.18383665113547 | erot = 2.24664794927375 | epot = -21.7330413026264 | etot = -17.3025567022172 -438000 ekin = 2.12966913497249 | erot = 2.37196465183248 | epot = -21.7485872315853 | etot = -17.2469534447803 -439000 ekin = 2.09098898533785 | erot = 2.12933040903347 | epot = -21.7361412880266 | etot = -17.5158218936553 -440000 ekin = 2.10148571824482 | erot = 2.2779361859281 | epot = -21.7175254276832 | etot = -17.3381035235102 -441000 ekin = 2.1553286798209 | erot = 2.3186564021372 | epot = -21.6981903134064 | etot = -17.2242052314483 -442000 ekin = 2.09243597225384 | erot = 2.72841000678825 | epot = -21.6523738209045 | etot = -16.8315278418624 -443000 ekin = 2.15730367932196 | erot = 2.62581799220048 | epot = -21.5875809663665 | etot = -16.804459294844 -444000 ekin = 2.18263017921498 | erot = 2.37014829408735 | epot = -21.5048241508839 | etot = -16.9520456775816 -445000 ekin = 2.05145531635837 | erot = 2.17678227962612 | epot = -21.4326062625763 | etot = -17.2043686665918 -446000 ekin = 2.01020948431958 | erot = 2.37374422099255 | epot = -21.3645246084935 | etot = -16.9805709031814 -447000 ekin = 1.8958831793316 | erot = 2.45289089837798 | epot = -21.2952162464883 | etot = -16.9464421687787 -448000 ekin = 1.94918640966676 | erot = 2.3970392813938 | epot = -21.2255467455681 | etot = -16.8793210545075 -449000 ekin = 1.91481408982851 | erot = 2.28318705908352 | epot = -21.1543411876567 | etot = -16.9563400387447 -450000 ekin = 1.87784973555275 | erot = 2.12485795516302 | epot = -21.104620635514 | etot = -17.1019129447982 -451000 ekin = 1.97352148815462 | erot = 1.86756984773937 | epot = -21.0797511236576 | etot = -17.2386597877636 -452000 ekin = 2.04286189285661 | erot = 1.80786168372315 | epot = -21.0697245816184 | etot = -17.2190010050387 -453000 ekin = 2.13848606471689 | erot = 1.6737650166203 | epot = -21.0904747395761 | etot = -17.2782236582389 -454000 ekin = 2.1516494519113 | erot = 2.04932890222844 | epot = -21.1143650676536 | etot = -16.9133867135139 -455000 ekin = 2.19477985095264 | erot = 2.16695764653253 | epot = -21.1370563835238 | etot = -16.7753188860386 -456000 ekin = 2.1974026116872 | erot = 2.10215601431902 | epot = -21.1403905144292 | etot = -16.840831888423 -457000 ekin = 2.20601557977666 | erot = 2.13174146927016 | epot = -21.1647757949631 | etot = -16.8270187459163 -458000 ekin = 2.2269349746625 | erot = 2.00297660996798 | epot = -21.2133843445386 | etot = -16.9834727599081 -459000 ekin = 2.4030693526155 | erot = 2.07528469876378 | epot = -21.2759346114694 | etot = -16.7975805600901 -460000 ekin = 2.40922164106722 | erot = 2.23665563054181 | epot = -21.3522817196572 | etot = -16.7064044480482 -461000 ekin = 2.42000759716819 | erot = 2.33121048923255 | epot = -21.4035924354777 | etot = -16.652374349077 -462000 ekin = 2.40697031331577 | erot = 2.14275899197095 | epot = -21.4310008578857 | etot = -16.8812715525989 -463000 ekin = 2.27880926024481 | erot = 1.94507556924339 | epot = -21.4477328212942 | etot = -17.223847991806 -464000 ekin = 2.26372093546455 | erot = 1.71662964564979 | epot = -21.4283876808073 | etot = -17.4480370996929 -465000 ekin = 2.24118575319938 | erot = 1.89668392003695 | epot = -21.4003434057032 | etot = -17.2624737324669 -466000 ekin = 2.31013461832323 | erot = 2.00757055155841 | epot = -21.3608207821978 | etot = -17.0431156123161 -467000 ekin = 2.43396967913942 | erot = 2.21874571911993 | epot = -21.3053258443235 | etot = -16.6526104460642 -468000 ekin = 2.41021440017836 | erot = 1.97479498639507 | epot = -21.233460271117 | etot = -16.8484508845435 -469000 ekin = 2.3157853147123 | erot = 1.99784256139231 | epot = -21.182151702858 | etot = -16.8685238267534 -470000 ekin = 2.20506875315381 | erot = 1.87887773816018 | epot = -21.1430826832857 | etot = -17.0591361919717 -471000 ekin = 2.13628837828122 | erot = 1.99677754816689 | epot = -21.1290504063501 | etot = -16.995984479902 -472000 ekin = 2.10129418295647 | erot = 2.24056612365186 | epot = -21.1431228234936 | etot = -16.8012625168853 -473000 ekin = 2.15627273414965 | erot = 2.19993171978125 | epot = -21.173330041464 | etot = -16.8171255875331 -474000 ekin = 2.14076076010805 | erot = 2.25446359877062 | epot = -21.2210062632869 | etot = -16.8257819044082 -475000 ekin = 2.13812755485174 | erot = 2.40498819642984 | epot = -21.2865391851112 | etot = -16.7434234338296 -476000 ekin = 2.06858808991814 | erot = 2.38860590776926 | epot = -21.3434845601286 | etot = -16.8862905624412 -477000 ekin = 2.0700644049205 | erot = 2.7540657021351 | epot = -21.3922756308482 | etot = -16.5681455237926 -478000 ekin = 2.18444735013637 | erot = 2.70772307923254 | epot = -21.434381599235 | etot = -16.5422111698661 -479000 ekin = 2.19942421685253 | erot = 3.01662715265715 | epot = -21.4597482066208 | etot = -16.2436968371111 -480000 ekin = 2.09676344946083 | erot = 2.92438195103735 | epot = -21.4845635218899 | etot = -16.4634181213917 -481000 ekin = 2.05435750946169 | erot = 2.899464892258 | epot = -21.5058659565647 | etot = -16.552043554845 -482000 ekin = 1.93906176361667 | erot = 2.94002477322947 | epot = -21.5133252549458 | etot = -16.6342387180997 -483000 ekin = 1.92495432631116 | erot = 3.07385412342439 | epot = -21.5077333577222 | etot = -16.5089249079866 -484000 ekin = 1.92789828975055 | erot = 3.32856329414681 | epot = -21.5066449871575 | etot = -16.2501834032601 -485000 ekin = 1.91268771816301 | erot = 3.09586191791529 | epot = -21.4833052647979 | etot = -16.4747556287196 -486000 ekin = 1.78380043967864 | erot = 3.03494358258153 | epot = -21.4585833289247 | etot = -16.6398393066645 -487000 ekin = 1.66173050700701 | erot = 2.86000419946685 | epot = -21.4169307099543 | etot = -16.8951960034805 -488000 ekin = 1.68618039122613 | erot = 2.81632446798677 | epot = -21.3632748840397 | etot = -16.8607700248269 -489000 ekin = 1.70799546417861 | erot = 2.42402499535231 | epot = -21.2867408576367 | etot = -17.1547203981058 -490000 ekin = 1.7675823123897 | erot = 2.12271247808927 | epot = -21.2077046249559 | etot = -17.3174098344769 -491000 ekin = 1.763066632967 | erot = 2.86063070746491 | epot = -21.1723403735266 | etot = -16.5486430330947 -492000 ekin = 1.76846685645964 | erot = 2.89751715915284 | epot = -21.1637728122909 | etot = -16.4977887966784 -493000 ekin = 1.78426656200534 | erot = 3.00701255652289 | epot = -21.1773664941122 | etot = -16.3860873755839 -494000 ekin = 1.86551817373653 | erot = 2.87131917289134 | epot = -21.2025250650233 | etot = -16.4656877183954 -495000 ekin = 1.90523259261326 | erot = 3.14209453322643 | epot = -21.1998154388831 | etot = -16.1524883130435 -496000 ekin = 1.9833512663616 | erot = 2.98540814212675 | epot = -21.190647849325 | etot = -16.2218884408366 -497000 ekin = 2.0663482572869 | erot = 2.9589659087184 | epot = -21.162155154281 | etot = -16.1368409882757 -498000 ekin = 2.15272400284839 | erot = 3.02117382743709 | epot = -21.1193839391165 | etot = -15.945486108831 -499000 ekin = 2.17953814058354 | erot = 2.79565288062849 | epot = -21.107199393856 | etot = -16.132008372644 -500000 ekin = 2.18279625505118 | erot = 2.73392245688639 | epot = -21.1153073171069 | etot = -16.1985886051693 -501000 ekin = 2.1493445630415 | erot = 3.04941214942258 | epot = -21.1511220012823 | etot = -15.9523652888182 -502000 ekin = 2.24815210672142 | erot = 3.29370999045862 | epot = -21.191424172631 | etot = -15.649562075451 -503000 ekin = 2.24373540198279 | erot = 3.32111123848728 | epot = -21.2742763532377 | etot = -15.7094297127676 -504000 ekin = 2.23803989684424 | erot = 3.09914128419125 | epot = -21.3733619536836 | etot = -16.0361807726481 -505000 ekin = 2.301026054863 | erot = 3.19612982312048 | epot = -21.4437932084698 | etot = -15.9466373304863 -506000 ekin = 2.36370831780336 | erot = 3.19995831891704 | epot = -21.4937378126651 | etot = -15.9300711759447 -507000 ekin = 2.42840177155302 | erot = 2.81713782658397 | epot = -21.5299907326267 | etot = -16.2844511344897 -508000 ekin = 2.34968005299893 | erot = 2.32969767190603 | epot = -21.5629586677088 | etot = -16.8835809428039 -509000 ekin = 2.31587277783952 | erot = 2.32044150422003 | epot = -21.5800976653971 | etot = -16.9437833833376 -510000 ekin = 2.39415651583773 | erot = 2.32489194511605 | epot = -21.5909228684576 | etot = -16.8718744075039 -511000 ekin = 2.37917219486066 | erot = 2.25376804515889 | epot = -21.6001349490027 | etot = -16.9671947089831 -512000 ekin = 2.37938693355399 | erot = 1.9202388598811 | epot = -21.6111071917148 | etot = -17.3114813982797 -513000 ekin = 2.40685857959532 | erot = 2.08600293524419 | epot = -21.6155439119532 | etot = -17.1226823971136 -514000 ekin = 2.46724209327164 | erot = 2.20949952828772 | epot = -21.6418209909603 | etot = -16.9650793694009 -515000 ekin = 2.44642692672638 | erot = 2.02689318439838 | epot = -21.6526616938245 | etot = -17.1793415826998 -516000 ekin = 2.34670203308737 | erot = 2.1539612594322 | epot = -21.6543094777106 | etot = -17.1536461851911 -517000 ekin = 2.33878155191639 | erot = 2.33294662418961 | epot = -21.6421766473134 | etot = -16.9704484712074 -518000 ekin = 2.31107655587534 | erot = 2.15491971030942 | epot = -21.6319254773266 | etot = -17.1659292111418 -519000 ekin = 2.29496119138263 | erot = 2.00492803313407 | epot = -21.6347632719486 | etot = -17.3348740474319 -520000 ekin = 2.15339792107198 | erot = 2.04457004756208 | epot = -21.6507830510491 | etot = -17.4528150824151 -521000 ekin = 2.20801983612442 | erot = 2.16352250997088 | epot = -21.6715366002406 | etot = -17.2999942541453 -522000 ekin = 2.28349511901208 | erot = 2.12203826388421 | epot = -21.70670455002 | etot = -17.3011711671237 -523000 ekin = 2.28326140498752 | erot = 2.24730546524185 | epot = -21.7500540285242 | etot = -17.2194871582948 -524000 ekin = 2.4143039130042 | erot = 2.30243275419784 | epot = -21.7887659971607 | etot = -17.0720293299587 -525000 ekin = 2.46563871852205 | erot = 2.61576568534231 | epot = -21.8311918688005 | etot = -16.7497874649362 -526000 ekin = 2.44766866227838 | erot = 2.73251608599221 | epot = -21.8542594932623 | etot = -16.6740747449917 -527000 ekin = 2.49415128662355 | erot = 2.97647354160871 | epot = -21.86549614123 | etot = -16.3948713129978 -528000 ekin = 2.63765981818835 | erot = 2.90145202540047 | epot = -21.8539949982381 | etot = -16.3148831546493 -529000 ekin = 2.61312965886426 | erot = 2.63810638896243 | epot = -21.8123029021244 | etot = -16.5610668542977 -530000 ekin = 2.61679294703746 | erot = 2.67053467520203 | epot = -21.7690607572619 | etot = -16.4817331350224 -531000 ekin = 2.48476384385703 | erot = 2.71653952081332 | epot = -21.716536544046 | etot = -16.5152331793757 -532000 ekin = 2.48793546388984 | erot = 2.65738787716566 | epot = -21.6564484956907 | etot = -16.5111251546352 -533000 ekin = 2.41456215119455 | erot = 2.64489299438373 | epot = -21.6390724827862 | etot = -16.5796173372079 -534000 ekin = 2.29777827242773 | erot = 2.74873035111897 | epot = -21.6608745386253 | etot = -16.6143659150786 -535000 ekin = 2.26088917727541 | erot = 2.83473610922388 | epot = -21.6981866268837 | etot = -16.6025613403845 -536000 ekin = 2.20131769719336 | erot = 2.88353145322212 | epot = -21.7552484828583 | etot = -16.6703993324428 -537000 ekin = 2.13082565508322 | erot = 2.91286112998284 | epot = -21.7996526043397 | etot = -16.7559658192736 -538000 ekin = 2.05764519091748 | erot = 2.95211539945563 | epot = -21.8281285512859 | etot = -16.8183679609128 -539000 ekin = 1.97437084021542 | erot = 2.90970740612335 | epot = -21.8443187140806 | etot = -16.9602404677418 -540000 ekin = 1.95684111980197 | erot = 2.53831910392175 | epot = -21.8503067819185 | etot = -17.3551465581948 -541000 ekin = 2.01269488661898 | erot = 2.53569793957032 | epot = -21.8275993102506 | etot = -17.2792064840613 -542000 ekin = 2.03504454490688 | erot = 2.82348341864005 | epot = -21.8036330964535 | etot = -16.9451051329066 -543000 ekin = 2.03020807235302 | erot = 3.03370589872105 | epot = -21.8016375466952 | etot = -16.7377235756211 -544000 ekin = 2.0526905285699 | erot = 2.58799516983473 | epot = -21.8033388274283 | etot = -17.1626531290237 -545000 ekin = 2.15141870706955 | erot = 2.4042815973314 | epot = -21.8230803043774 | etot = -17.2673799999764 -546000 ekin = 2.27300091219341 | erot = 2.20572730047329 | epot = -21.8690779560946 | etot = -17.3903497434279 -547000 ekin = 2.35364033678051 | erot = 2.18498069722316 | epot = -21.9465784737243 | etot = -17.4079574397206 -548000 ekin = 2.43307589906662 | erot = 2.42293816342301 | epot = -22.0303494741984 | etot = -17.1743354117087 -549000 ekin = 2.5408859089621 | erot = 2.9095237719502 | epot = -22.1200487075606 | etot = -16.6696390266484 -550000 ekin = 2.56016664627915 | erot = 2.6839810389517 | epot = -22.1766985156474 | etot = -16.9325508304166 -551000 ekin = 2.72417690556167 | erot = 2.72891308441083 | epot = -22.2176306990375 | etot = -16.764540709065 -552000 ekin = 2.72596785657256 | erot = 2.42255580538612 | epot = -22.2421241890567 | etot = -17.093600527098 -553000 ekin = 2.78508615614561 | erot = 2.39994410027743 | epot = -22.2425789733829 | etot = -17.0575487169599 -554000 ekin = 2.81568582164743 | erot = 2.30970996795574 | epot = -22.212027345066 | etot = -17.0866315554629 -555000 ekin = 2.79395520813526 | erot = 2.24542312270131 | epot = -22.1601855930768 | etot = -17.1208072622402 -556000 ekin = 2.81007006192491 | erot = 2.29040711319246 | epot = -22.0853198857606 | etot = -16.9848427106433 -557000 ekin = 2.86720343014877 | erot = 2.06281031141597 | epot = -21.9979009255867 | etot = -17.067887184022 -558000 ekin = 2.75377155929337 | erot = 2.13725587394232 | epot = -21.8668776496785 | etot = -16.9758502164428 -559000 ekin = 2.72157639522935 | erot = 2.20102610126822 | epot = -21.7194344747875 | etot = -16.7968319782899 -560000 ekin = 2.70961845092855 | erot = 2.59816182534501 | epot = -21.5357151296297 | etot = -16.2279348533562 -561000 ekin = 2.57949305004198 | erot = 2.96337390027718 | epot = -21.3145814838315 | etot = -15.7717145335124 -562000 ekin = 2.32107059805617 | erot = 2.5114321407515 | epot = -21.0085235339445 | etot = -16.1760207951368 -563000 ekin = 2.24732443728602 | erot = 2.38790050938188 | epot = -20.815450988449 | etot = -16.1802260417811 -564000 ekin = 2.33791301852585 | erot = 2.68335523927264 | epot = -20.8066084764155 | etot = -15.785340218617 -565000 ekin = 2.3251020907636 | erot = 2.8508896099135 | epot = -20.6671406909933 | etot = -15.4911489903162 -566000 ekin = 2.20543771892918 | erot = 2.3570671903573 | epot = -20.5538554522387 | etot = -15.9913505429522 -567000 ekin = 2.11804196373759 | erot = 2.40185685943679 | epot = -20.4713035116104 | etot = -15.9514046884361 -568000 ekin = 2.22268682011198 | erot = 2.33307148175129 | epot = -20.3820924859933 | etot = -15.82633418413 -569000 ekin = 2.09547585997718 | erot = 2.62261207858588 | epot = -20.2691455782376 | etot = -15.5510576396745 -570000 ekin = 2.01580186947869 | erot = 2.33698172151224 | epot = -20.165895860353 | etot = -15.8131122693621 -571000 ekin = 2.08039178219742 | erot = 2.36534037676669 | epot = -20.0857600662143 | etot = -15.6400279072502 -572000 ekin = 2.11927324959282 | erot = 2.30282149950142 | epot = -20.0451987594367 | etot = -15.6231040103424 -573000 ekin = 2.04663917529167 | erot = 2.33972667939313 | epot = -20.0317480451749 | etot = -15.6453821904901 -574000 ekin = 2.09962922460125 | erot = 2.19990447249072 | epot = -20.0660831814173 | etot = -15.7665494843253 -575000 ekin = 2.27242130434709 | erot = 2.25609508493244 | epot = -20.1489560418931 | etot = -15.6204396526135 -576000 ekin = 2.39016715864509 | erot = 2.22255127128249 | epot = -20.2603613797462 | etot = -15.6476429498186 -577000 ekin = 2.36412563740733 | erot = 2.30198986937718 | epot = -20.3752615554301 | etot = -15.7091460486456 -578000 ekin = 2.49125580710745 | erot = 2.42660786227683 | epot = -20.5025207025988 | etot = -15.5846570332145 -579000 ekin = 2.56165048094669 | erot = 2.83228223321291 | epot = -20.6368911222347 | etot = -15.2429584080751 -580000 ekin = 2.59857076318839 | erot = 2.86537715884225 | epot = -20.7281657529402 | etot = -15.2642178309096 -581000 ekin = 2.75751410053949 | erot = 3.20102304026106 | epot = -20.7812637399731 | etot = -14.8227265991726 -582000 ekin = 2.72186433456398 | erot = 2.73127793091829 | epot = -20.8119294300415 | etot = -15.3587871645592 -583000 ekin = 2.62273499225633 | erot = 2.46109328120281 | epot = -20.8274714671204 | etot = -15.7436431936613 -584000 ekin = 2.65791178049948 | erot = 2.52854330537008 | epot = -20.8318022222694 | etot = -15.6453471363999 -585000 ekin = 2.61150125120808 | erot = 2.75251814406226 | epot = -20.8423541781133 | etot = -15.478334782843 -586000 ekin = 2.56490529514512 | erot = 2.76819989101138 | epot = -20.8235905183125 | etot = -15.490485332156 -587000 ekin = 2.44377479420604 | erot = 2.55313165140467 | epot = -20.7873967690622 | etot = -15.7904903234515 -588000 ekin = 2.54600679288713 | erot = 2.00966564099413 | epot = -20.741489849751 | etot = -16.1858174158697 -589000 ekin = 2.42615788479188 | erot = 1.8739594454408 | epot = -20.7098613915249 | etot = -16.4097440612923 -590000 ekin = 2.42016761405622 | erot = 1.7197705476391 | epot = -20.6824691484087 | etot = -16.5425309867133 -591000 ekin = 2.3876073780024 | erot = 1.84146371886644 | epot = -20.6722800899372 | etot = -16.4432089930684 -592000 ekin = 2.31657054464644 | erot = 1.96505693643476 | epot = -20.70316667755 | etot = -16.4215391964688 -593000 ekin = 2.23530102205155 | erot = 1.81162578854711 | epot = -20.7586825210083 | etot = -16.7117557104097 -594000 ekin = 2.21499618339358 | erot = 1.98026347110251 | epot = -20.8347835084312 | etot = -16.6395238539351 -595000 ekin = 2.17351092068557 | erot = 2.27153694538247 | epot = -20.9049251653836 | etot = -16.4598772993155 -596000 ekin = 2.135367214222 | erot = 2.30838064667257 | epot = -20.9560792436855 | etot = -16.5123313827909 -597000 ekin = 2.05769259414603 | erot = 2.38187665146476 | epot = -20.9894852475398 | etot = -16.549916001929 -598000 ekin = 2.05674814899225 | erot = 2.42014079217215 | epot = -21.0044596830564 | etot = -16.527570741892 -599000 ekin = 1.95864026709762 | erot = 2.3999507598191 | epot = -20.9740626757909 | etot = -16.6154716488742 -600000 ekin = 1.92217253864623 | erot = 2.27990516657244 | epot = -20.9285242414058 | etot = -16.7264465361872 -601000 ekin = 1.98018146832075 | erot = 2.20890815410628 | epot = -20.8846332261999 | etot = -16.6955436037729 -602000 ekin = 1.90184071583288 | erot = 2.1591383050006 | epot = -20.8542535717546 | etot = -16.7932745509212 -603000 ekin = 1.87414785472449 | erot = 2.20472694083466 | epot = -20.840804642708 | etot = -16.7619298471489 -604000 ekin = 1.89566967553992 | erot = 2.33936411504472 | epot = -20.8324704464852 | etot = -16.5974366559006 -605000 ekin = 1.90221219714126 | erot = 2.24714804248274 | epot = -20.8240875666947 | etot = -16.6747273270707 -606000 ekin = 1.98126421387493 | erot = 2.18362681345839 | epot = -20.8318161332644 | etot = -16.6669251059311 -607000 ekin = 1.96256992421039 | erot = 2.3146612889166 | epot = -20.8422192283423 | etot = -16.5649880152153 -608000 ekin = 2.00857732853944 | erot = 2.3524665478589 | epot = -20.8480147460994 | etot = -16.4869708697011 -609000 ekin = 1.95325682031753 | erot = 2.81335207348484 | epot = -20.8594200048123 | etot = -16.0928111110099 -610000 ekin = 1.98193326810065 | erot = 2.88259052339696 | epot = -20.8472840007396 | etot = -15.982760209242 -611000 ekin = 2.04137421596162 | erot = 2.49925666829921 | epot = -20.8306415233214 | etot = -16.2900106390606 -612000 ekin = 2.16269789015088 | erot = 2.70058773214418 | epot = -20.7942268006619 | etot = -15.9309411783669 -613000 ekin = 2.06529168540835 | erot = 2.42568351626014 | epot = -20.7614875640906 | etot = -16.2705123624221 -614000 ekin = 2.1337254705834 | erot = 2.26794536225568 | epot = -20.7223835113489 | etot = -16.3207126785098 -615000 ekin = 2.15900283469812 | erot = 2.41796083425712 | epot = -20.6594009316035 | etot = -16.0824372626483 -616000 ekin = 2.18075700318094 | erot = 2.25199751704725 | epot = -20.6022951429065 | etot = -16.1695406226783 -617000 ekin = 2.15965098363264 | erot = 2.22906613418694 | epot = -20.5852528289999 | etot = -16.1965357111803 -618000 ekin = 2.23225625672975 | erot = 2.44686544718953 | epot = -20.6102249700191 | etot = -15.9311032660998 -619000 ekin = 2.26975454903642 | erot = 2.34289253878031 | epot = -20.6719638155448 | etot = -16.0593167277281 -620000 ekin = 2.30973430443481 | erot = 2.69227064537991 | epot = -20.770197880988 | etot = -15.7681929311733 -621000 ekin = 2.47203322805276 | erot = 3.06119226990021 | epot = -20.9146158917184 | etot = -15.3813903937654 -622000 ekin = 2.62348274560247 | erot = 3.16275527232554 | epot = -21.0868239893485 | etot = -15.3005859714205 -623000 ekin = 2.67387060573014 | erot = 3.22531872328046 | epot = -21.2795790465578 | etot = -15.3803897175472 -624000 ekin = 2.77334044145783 | erot = 3.19930974567985 | epot = -21.4804753178404 | etot = -15.5078251307027 -625000 ekin = 2.822304660725 | erot = 2.97471991851 | epot = -21.6768467596154 | etot = -15.8798221803804 -626000 ekin = 2.97306496702188 | erot = 3.02810006646584 | epot = -21.8368791799813 | etot = -15.8357141464936 -627000 ekin = 2.9396359895919 | erot = 3.11546514885634 | epot = -21.9295648605418 | etot = -15.8744637220935 -628000 ekin = 2.9467540174413 | erot = 2.87563053223973 | epot = -21.9734618105422 | etot = -16.1510772608612 -629000 ekin = 2.93549647211195 | erot = 2.94179551334333 | epot = -21.9629357939843 | etot = -16.085643808529 -630000 ekin = 2.968513495898 | erot = 2.66241758633508 | epot = -21.9367067820004 | etot = -16.3057756997674 -631000 ekin = 2.97170810029481 | erot = 2.92784888357905 | epot = -21.9408587478561 | etot = -16.0413017639823 -632000 ekin = 3.00915408594534 | erot = 3.03331194667377 | epot = -21.966297586726 | etot = -15.9238315541069 -633000 ekin = 3.15130786380813 | erot = 2.90447111403432 | epot = -21.9802035040988 | etot = -15.9244245262564 -634000 ekin = 3.08724307225627 | erot = 3.06470523223771 | epot = -21.9813618086078 | etot = -15.8294135041138 -635000 ekin = 3.09485256628982 | erot = 3.05293629484957 | epot = -21.9761085643258 | etot = -15.8283197031864 -636000 ekin = 3.1883367624613 | erot = 3.09853352594533 | epot = -21.9262309231058 | etot = -15.6393606346991 -637000 ekin = 3.17249776983431 | erot = 2.76836567164433 | epot = -21.8463187618964 | etot = -15.9054553204178 -638000 ekin = 3.15773051904013 | erot = 2.74718314777848 | epot = -21.7521034668652 | etot = -15.8471898000466 -639000 ekin = 3.08619022126253 | erot = 2.75291211878172 | epot = -21.619880700477 | etot = -15.7807783604328 -640000 ekin = 3.13541342359575 | erot = 2.75186869517588 | epot = -21.4236473324243 | etot = -15.5363652136527 -641000 ekin = 2.97070406886251 | erot = 2.53928201823126 | epot = -21.2113872532509 | etot = -15.7014011661571 -642000 ekin = 2.96213641788611 | erot = 2.46548060107447 | epot = -20.9928030195295 | etot = -15.5651860005689 -643000 ekin = 2.84219149582751 | erot = 2.30604210385225 | epot = -20.7796379309883 | etot = -15.6314043313085 -644000 ekin = 2.73987448812059 | erot = 1.92488908230375 | epot = -20.5971129650472 | etot = -15.9323493946229 -645000 ekin = 2.66964682664563 | erot = 2.17741731737643 | epot = -20.4501395419028 | etot = -15.6030753978807 -646000 ekin = 2.55685727423904 | erot = 1.94955682330786 | epot = -20.3484174743049 | etot = -15.842003376758 -647000 ekin = 2.36548817737579 | erot = 2.05467058240558 | epot = -20.2308525146964 | etot = -15.8106937549151 -648000 ekin = 2.31008857244576 | erot = 1.85050053837927 | epot = -20.1170577319198 | etot = -15.9564686210947 -649000 ekin = 2.28205025869235 | erot = 1.7126370869863 | epot = -20.0254728385507 | etot = -16.0307854928721 -650000 ekin = 2.21196677463625 | erot = 1.82025099236611 | epot = -19.9537436999672 | etot = -15.9215259329649 -651000 ekin = 2.17096351970622 | erot = 1.64111059964159 | epot = -19.8939461254392 | etot = -16.0818720060914 -652000 ekin = 2.24485056260397 | erot = 1.59015920734423 | epot = -19.855915209439 | etot = -16.0209054394908 -653000 ekin = 2.24348598334154 | erot = 1.56547926791898 | epot = -19.8354995105725 | etot = -16.026534259312 -654000 ekin = 2.34367054322139 | erot = 1.59100225910914 | epot = -19.8036561058559 | etot = -15.8689833035253 -655000 ekin = 2.33139381348415 | erot = 1.73360745289318 | epot = -19.7790891006602 | etot = -15.7140878342829 -656000 ekin = 2.39082402474816 | erot = 1.66512195058768 | epot = -19.7882728464569 | etot = -15.7323268711211 -657000 ekin = 2.3632649420265 | erot = 1.64634599165861 | epot = -19.8156605115385 | etot = -15.8060495778534 -658000 ekin = 2.37356060304643 | erot = 1.59216090461383 | epot = -19.8647456377848 | etot = -15.8990241301246 -659000 ekin = 2.48069174292895 | erot = 1.49175770497902 | epot = -19.9602607152512 | etot = -15.9878112673432 -660000 ekin = 2.43784148373522 | erot = 1.69304245258743 | epot = -20.0982797920097 | etot = -15.9673958556871 -661000 ekin = 2.50127283299376 | erot = 1.90162951574041 | epot = -20.2564772898339 | etot = -15.8535749410997 -662000 ekin = 2.65651409235402 | erot = 1.9769416830246 | epot = -20.4351000172128 | etot = -15.8016442418342 -663000 ekin = 2.59069846598309 | erot = 2.27024751168609 | epot = -20.5951722286013 | etot = -15.7342262509321 -664000 ekin = 2.6519936252655 | erot = 2.41512175478277 | epot = -20.723695654942 | etot = -15.6565802748938 -665000 ekin = 2.74059693842602 | erot = 2.18558347698592 | epot = -20.8362709840434 | etot = -15.9100905686315 -666000 ekin = 2.81567682366608 | erot = 2.347498605977 | epot = -20.9472815722846 | etot = -15.7841061426415 -667000 ekin = 2.85397277941909 | erot = 2.78444099743822 | epot = -21.0512547888643 | etot = -15.4128410120069 -668000 ekin = 2.9029560959486 | erot = 2.67434743985664 | epot = -21.1196454976531 | etot = -15.5423419618479 -669000 ekin = 2.82586988686545 | erot = 2.59996675336106 | epot = -21.1269738870857 | etot = -15.7011372468592 -670000 ekin = 2.79168631385998 | erot = 2.56332899434135 | epot = -21.1062374856375 | etot = -15.7512221774362 -671000 ekin = 2.78377934011034 | erot = 2.65037677108214 | epot = -21.0707534252218 | etot = -15.6365973140293 -672000 ekin = 2.80370333364227 | erot = 2.43772748784314 | epot = -21.0308122724572 | etot = -15.7893814509718 -673000 ekin = 2.76915399868745 | erot = 2.51561518037604 | epot = -20.9769263473735 | etot = -15.6921571683101 -674000 ekin = 2.64183624634861 | erot = 2.55097233507923 | epot = -20.9182849770311 | etot = -15.7254763956033 -675000 ekin = 2.62521142757518 | erot = 2.64780321266178 | epot = -20.8750415391241 | etot = -15.6020268988872 -676000 ekin = 2.56750452241289 | erot = 2.50976436481742 | epot = -20.8718880077793 | etot = -15.794619120549 -677000 ekin = 2.54381281980489 | erot = 2.88598144344514 | epot = -20.8743650878302 | etot = -15.4445708245802 -678000 ekin = 2.41460230362222 | erot = 2.74956960106234 | epot = -20.8645099379745 | etot = -15.70033803329 -679000 ekin = 2.45714396740976 | erot = 2.51630907313236 | epot = -20.8333930763114 | etot = -15.8599400357693 -680000 ekin = 2.39813210053791 | erot = 2.44684074439997 | epot = -20.7887522768168 | etot = -15.943779431879 -681000 ekin = 2.43918264143159 | erot = 2.34640131965711 | epot = -20.747680811383 | etot = -15.9620968502943 -682000 ekin = 2.35991514290778 | erot = 2.52582496731603 | epot = -20.678338166726 | etot = -15.7925980565022 -683000 ekin = 2.52475831935497 | erot = 2.4303254284145 | epot = -20.5982055545541 | etot = -15.6431218067846 -684000 ekin = 2.58660934635461 | erot = 2.11878822836059 | epot = -20.4924135763666 | etot = -15.7870160016514 -685000 ekin = 2.55154119483633 | erot = 1.7348658418517 | epot = -20.3822175109813 | etot = -16.0958104742933 -686000 ekin = 2.63111018797748 | erot = 1.47730091117203 | epot = -20.3126109077788 | etot = -16.2041998086293 -687000 ekin = 2.63969682019115 | erot = 1.47332301857272 | epot = -20.2996486685951 | etot = -16.1866288298313 -688000 ekin = 2.72349207947758 | erot = 1.29409931094976 | epot = -20.3234627588057 | etot = -16.3058713683784 -689000 ekin = 2.73079979716482 | erot = 1.5600672648961 | epot = -20.4074074566846 | etot = -16.1165403946237 -690000 ekin = 2.88862138997103 | erot = 1.53763438603398 | epot = -20.527130706041 | etot = -16.100874930036 -691000 ekin = 2.93184490556452 | erot = 1.68041505604352 | epot = -20.6817002649686 | etot = -16.0694403033606 -692000 ekin = 3.03965167588275 | erot = 1.53360102419195 | epot = -20.8394269438009 | etot = -16.2661742437262 -693000 ekin = 3.11332037021317 | erot = 1.78276814996271 | epot = -20.9856322860994 | etot = -16.0895437659235 -694000 ekin = 3.26591256423417 | erot = 1.83297982799403 | epot = -21.1162583961236 | etot = -16.0173660038954 -695000 ekin = 3.39944935277176 | erot = 1.85369820811794 | epot = -21.2109777365153 | etot = -15.9578301756256 -696000 ekin = 3.30343203418373 | erot = 1.83180202140646 | epot = -21.2772827777983 | etot = -16.1420487222082 -697000 ekin = 3.22977317647616 | erot = 1.99511551134609 | epot = -21.3085920420929 | etot = -16.0837033542707 -698000 ekin = 3.36545228088468 | erot = 1.93865151713971 | epot = -21.2924696712876 | etot = -15.9883658732632 -699000 ekin = 3.26727101649092 | erot = 2.00750907689809 | epot = -21.2347192164136 | etot = -15.9599391230246 -700000 ekin = 3.23373130843489 | erot = 1.95814796460311 | epot = -21.1439766208011 | etot = -15.9520973477631 -701000 ekin = 3.07791756459632 | erot = 1.84629538321615 | epot = -21.0368350139918 | etot = -16.1126220661793 -702000 ekin = 2.95524336171474 | erot = 2.05334887389002 | epot = -20.9320932298123 | etot = -15.9235009942076 -703000 ekin = 2.81685700197358 | erot = 2.30798807393501 | epot = -20.8529482411061 | etot = -15.7281031651975 -704000 ekin = 2.7860374569489 | erot = 2.41032504549238 | epot = -20.7817305926663 | etot = -15.585368090225 -705000 ekin = 2.82734195960163 | erot = 2.58886515581049 | epot = -20.7054861279342 | etot = -15.2892790125221 -706000 ekin = 2.69252213630991 | erot = 2.87186287347298 | epot = -20.6341395720106 | etot = -15.0697545622277 -707000 ekin = 2.67677781124234 | erot = 2.61015441384314 | epot = -20.5829958432682 | etot = -15.2960636181827 -708000 ekin = 2.61607470121092 | erot = 2.52638154954409 | epot = -20.5707989768077 | etot = -15.4283427260527 -709000 ekin = 2.66476396394708 | erot = 2.77686126060226 | epot = -20.5966805252115 | etot = -15.1550553006622 -710000 ekin = 2.72473753944311 | erot = 3.01436891653856 | epot = -20.6381576133419 | etot = -14.8990511573603 -711000 ekin = 2.73828751365553 | erot = 2.96087104909546 | epot = -20.6834857916291 | etot = -14.9843272288781 -712000 ekin = 2.62321032142564 | erot = 3.36842837276305 | epot = -20.7033938368062 | etot = -14.7117551426175 -713000 ekin = 2.57840853452334 | erot = 3.23870482700723 | epot = -20.7157410164414 | etot = -14.8986276549108 -714000 ekin = 2.57830571481508 | erot = 3.18574747943756 | epot = -20.7368579407289 | etot = -14.9728047464762 -715000 ekin = 2.55353778251633 | erot = 3.0602947148483 | epot = -20.754741492098 | etot = -15.1409089947334 -716000 ekin = 2.55549921704991 | erot = 2.85756803731166 | epot = -20.7715752448115 | etot = -15.35850799045 -717000 ekin = 2.6684096005884 | erot = 3.13695167508794 | epot = -20.7817582371967 | etot = -14.9763969615203 -718000 ekin = 2.70162233045692 | erot = 2.88936608298093 | epot = -20.7821953404604 | etot = -15.1912069270225 -719000 ekin = 2.67856075035663 | erot = 3.06593156988603 | epot = -20.7772381096807 | etot = -15.032745789438 -720000 ekin = 2.73835391684204 | erot = 3.1260661579715 | epot = -20.7642516702523 | etot = -14.8998315954388 -721000 ekin = 2.83298219908736 | erot = 2.86786361439848 | epot = -20.7356626767526 | etot = -15.0348168632668 -722000 ekin = 2.84238954774469 | erot = 3.0130054489483 | epot = -20.6952880713167 | etot = -14.8398930746237 -723000 ekin = 2.83841887662251 | erot = 2.85261974479237 | epot = -20.6504830813442 | etot = -14.9594444599293 -724000 ekin = 3.01277617592967 | erot = 3.09042764557525 | epot = -20.6160634840685 | etot = -14.5128596625636 -725000 ekin = 3.17120635017279 | erot = 2.96143140596372 | epot = -20.5877395535624 | etot = -14.4551017974259 -726000 ekin = 3.20454859904875 | erot = 2.97124869107361 | epot = -20.5737408249939 | etot = -14.3979435348715 -727000 ekin = 3.19846557634571 | erot = 2.77789168617429 | epot = -20.5945168300514 | etot = -14.6181595675314 -728000 ekin = 3.28654276144371 | erot = 2.57414717613078 | epot = -20.640457349214 | etot = -14.7797674116395 -729000 ekin = 3.3439785552026 | erot = 2.60607683819484 | epot = -20.6877535154514 | etot = -14.7376981220539 -730000 ekin = 3.33088715350237 | erot = 2.65576997467221 | epot = -20.7175880662468 | etot = -14.7309309380722 -731000 ekin = 3.33990502646308 | erot = 2.78966197817343 | epot = -20.7385421874511 | etot = -14.6089751828146 -732000 ekin = 3.27037431476543 | erot = 3.16404088131425 | epot = -20.7088668644641 | etot = -14.2744516683844 -733000 ekin = 3.16062340528016 | erot = 3.37415612395544 | epot = -20.6516575424073 | etot = -14.1168780131717 -734000 ekin = 3.09953693998324 | erot = 3.25267070419762 | epot = -20.5803936969356 | etot = -14.2281860527547 -735000 ekin = 2.94450728592261 | erot = 2.96857162868856 | epot = -20.4729949298543 | etot = -14.5599160152432 -736000 ekin = 2.7958481765176 | erot = 2.9239669205071 | epot = -20.3407691844256 | etot = -14.6209540874009 -737000 ekin = 2.72272921166398 | erot = 3.17345753492493 | epot = -20.1979266935853 | etot = -14.3017399469964 -738000 ekin = 2.54332056785739 | erot = 3.29818161761707 | epot = -20.0303847475409 | etot = -14.1888825620664 -739000 ekin = 2.32323875619857 | erot = 2.93500343249744 | epot = -19.8750675706789 | etot = -14.6168253819829 -740000 ekin = 2.15390188391517 | erot = 2.57318962024238 | epot = -19.7116721317164 | etot = -14.9845806275589 -741000 ekin = 1.95437882697948 | erot = 2.32607517304431 | epot = -19.5750053199849 | etot = -15.2945513199611 -742000 ekin = 1.92783578015067 | erot = 2.13064797487019 | epot = -19.4713087417752 | etot = -15.4128249867544 -743000 ekin = 2.04931727768884 | erot = 2.05953320755507 | epot = -19.3808587546544 | etot = -15.2720082694105 -744000 ekin = 1.97574953400554 | erot = 2.0627248717493 | epot = -19.3292238016071 | etot = -15.2907493958523 -745000 ekin = 2.04017863714732 | erot = 1.82427330713394 | epot = -19.3294627618532 | etot = -15.4650108175719 -746000 ekin = 2.0239515938615 | erot = 1.96899911255019 | epot = -19.3725184887274 | etot = -15.3795677823157 -747000 ekin = 2.09406854938782 | erot = 1.94863482625804 | epot = -19.4739827252228 | etot = -15.4312793495769 -748000 ekin = 2.2981509463802 | erot = 1.9007444973105 | epot = -19.6283880334729 | etot = -15.4294925897822 -749000 ekin = 2.35637166185873 | erot = 1.88187224436553 | epot = -19.8091245759456 | etot = -15.5708806697214 -750000 ekin = 2.46261791012991 | erot = 1.68915240890073 | epot = -20.0059909069074 | etot = -15.8542205878767 -751000 ekin = 2.60407300534198 | erot = 1.90400653681735 | epot = -20.2085470980303 | etot = -15.700467555871 -752000 ekin = 2.69082470142479 | erot = 2.30656368674329 | epot = -20.4330055381863 | etot = -15.4356171500182 -753000 ekin = 2.86185352213773 | erot = 2.08508944835044 | epot = -20.6608245815304 | etot = -15.7138816110423 -754000 ekin = 2.98333808215677 | erot = 2.53924444651836 | epot = -20.8729357638507 | etot = -15.3503532351755 -755000 ekin = 3.15712054719979 | erot = 2.80998037917417 | epot = -21.089409214386 | etot = -15.122308288012 -756000 ekin = 3.33248676900326 | erot = 2.85318697997032 | epot = -21.269924842092 | etot = -15.0842510931184 -757000 ekin = 3.41680611924925 | erot = 2.92784780738199 | epot = -21.4304548340673 | etot = -15.0858009074361 -758000 ekin = 3.39156382871297 | erot = 2.78356707636008 | epot = -21.576696598629 | etot = -15.401565693556 -759000 ekin = 3.43155653282502 | erot = 2.83467624438526 | epot = -21.6891769319694 | etot = -15.4229441547591 -760000 ekin = 3.45801219419692 | erot = 2.61557400116939 | epot = -21.7546703090586 | etot = -15.6810841136923 -761000 ekin = 3.37717727044775 | erot = 2.8956375520945 | epot = -21.789202831323 | etot = -15.5163880087808 -762000 ekin = 3.47824550195057 | erot = 2.79188597259465 | epot = -21.7977512926642 | etot = -15.527619818119 -763000 ekin = 3.47659880804314 | erot = 2.54885516262659 | epot = -21.7781604169458 | etot = -15.7527064462761 -764000 ekin = 3.45277978719522 | erot = 2.64283550756138 | epot = -21.7044469789531 | etot = -15.6088316841965 -765000 ekin = 3.39906272086552 | erot = 2.44961754559262 | epot = -21.5950318186521 | etot = -15.746351552194 -766000 ekin = 3.34001470871272 | erot = 2.39682151597884 | epot = -21.4894395399038 | etot = -15.7526033152123 -767000 ekin = 3.45549704933041 | erot = 2.33544666401034 | epot = -21.3866970636422 | etot = -15.5957533503015 -768000 ekin = 3.26198074071046 | erot = 2.45762138127352 | epot = -21.2912857370597 | etot = -15.5716836150757 -769000 ekin = 3.16082467479808 | erot = 2.36075087935245 | epot = -21.2103530429965 | etot = -15.688777488846 -770000 ekin = 3.07645918396924 | erot = 2.4925900630739 | epot = -21.1212342627875 | etot = -15.5521850157443 -771000 ekin = 2.92350840414402 | erot = 2.56275243304922 | epot = -21.0363085296096 | etot = -15.5500476924164 -772000 ekin = 2.75979211106294 | erot = 2.44752256772038 | epot = -20.938158693868 | etot = -15.7308440150847 -773000 ekin = 2.71511621634669 | erot = 2.32937899997663 | epot = -20.8439731838767 | etot = -15.7994779675533 -774000 ekin = 2.5501181043417 | erot = 2.4833205550087 | epot = -20.7658389533277 | etot = -15.7324002939773 -775000 ekin = 2.41197388502376 | erot = 2.62818884118392 | epot = -20.7179622711116 | etot = -15.6777995449039 -776000 ekin = 2.37508963815638 | erot = 2.4413693722769 | epot = -20.7211512138291 | etot = -15.9046922033958 -777000 ekin = 2.34948686881501 | erot = 2.36213131358723 | epot = -20.7370244755325 | etot = -16.0254062931302 -778000 ekin = 2.29585534902507 | erot = 2.73124120723735 | epot = -20.7683121988625 | etot = -15.7412156426001 -779000 ekin = 2.18150396589501 | erot = 2.72210705119072 | epot = -20.8059074416474 | etot = -15.9022964245616 -780000 ekin = 2.26066885699434 | erot = 2.87221231082937 | epot = -20.8394643204856 | etot = -15.7065831526618 -781000 ekin = 2.27461625652574 | erot = 2.81372031403662 | epot = -20.8757314682934 | etot = -15.787394897731 -782000 ekin = 2.19892592960391 | erot = 2.61785718560377 | epot = -20.89651313073 | etot = -16.0797300155223 -783000 ekin = 2.22941617588597 | erot = 2.47751279799165 | epot = -20.9183852720836 | etot = -16.211456298206 -784000 ekin = 2.42718924867942 | erot = 2.81382459332945 | epot = -20.9279105230659 | etot = -15.6868966810571 -785000 ekin = 2.388256325638 | erot = 2.70987963105491 | epot = -20.9108108361691 | etot = -15.8126748794762 -786000 ekin = 2.4440461871171 | erot = 2.52658585483966 | epot = -20.9041006583262 | etot = -15.9334686163694 -787000 ekin = 2.50702113933241 | erot = 2.28293105807323 | epot = -20.8749015767315 | etot = -16.0849493793259 -788000 ekin = 2.4490666689078 | erot = 2.41360841664409 | epot = -20.8341700774424 | etot = -15.9714949918905 -789000 ekin = 2.52045486785591 | erot = 2.52744454804456 | epot = -20.7905656205227 | etot = -15.7426662046222 -790000 ekin = 2.52825818807966 | erot = 2.68548159035115 | epot = -20.757581950223 | etot = -15.5438421717922 -791000 ekin = 2.64995125141675 | erot = 2.73987493548448 | epot = -20.734977399363 | etot = -15.3451512124617 -792000 ekin = 2.70397080831161 | erot = 2.64980290799394 | epot = -20.7100100046766 | etot = -15.356236288371 -793000 ekin = 2.750332948453 | erot = 2.54340061653018 | epot = -20.707836297178 | etot = -15.4141027321949 -794000 ekin = 2.8653381311493 | erot = 2.55380338833671 | epot = -20.7048471683316 | etot = -15.2857056488456 -795000 ekin = 2.78119650415431 | erot = 2.26710967345022 | epot = -20.7038606047262 | etot = -15.6555544271216 -796000 ekin = 2.7524772965948 | erot = 1.93248690499302 | epot = -20.7002506155573 | etot = -16.0152864139695 -797000 ekin = 2.87695524377423 | erot = 1.75440457751931 | epot = -20.7015802402497 | etot = -16.0702204189561 -798000 ekin = 2.92176058311519 | erot = 1.87424589751672 | epot = -20.7289229999115 | etot = -15.9329165192796 -799000 ekin = 2.84123141391943 | erot = 1.69781273980071 | epot = -20.753619486937 | etot = -16.2145753332168 -800000 ekin = 2.88647051776135 | erot = 1.8845884679479 | epot = -20.7813888694614 | etot = -16.0103298837521 -801000 ekin = 2.82188707288437 | erot = 1.97533232918764 | epot = -20.7854390466837 | etot = -15.9882196446117 -802000 ekin = 2.80670744878678 | erot = 1.92170823847808 | epot = -20.7694229323802 | etot = -16.0410072451153 -803000 ekin = 2.81917409800309 | erot = 1.86293659025146 | epot = -20.736880956466 | etot = -16.0547702682115 -804000 ekin = 2.81542679490223 | erot = 1.8248381634794 | epot = -20.7049136915727 | etot = -16.064648733191 -805000 ekin = 2.7662102530107 | erot = 1.80656496128512 | epot = -20.6689552876865 | etot = -16.0961800733907 -806000 ekin = 2.65050365938285 | erot = 2.07564631955298 | epot = -20.6394756033498 | etot = -15.913325624414 -807000 ekin = 2.5562413456694 | erot = 2.16054307897126 | epot = -20.6134778956026 | etot = -15.8966934709619 -808000 ekin = 2.4873801372098 | erot = 2.32147389178902 | epot = -20.5888178207125 | etot = -15.7799637917137 -809000 ekin = 2.4786273298817 | erot = 2.4849882609475 | epot = -20.5619387083681 | etot = -15.5983231175389 -810000 ekin = 2.39703068581775 | erot = 2.81931500773775 | epot = -20.5424309669721 | etot = -15.3260852734166 -811000 ekin = 2.37887287485907 | erot = 2.69438802886465 | epot = -20.5520463788994 | etot = -15.4787854751757 -812000 ekin = 2.28085047814072 | erot = 2.4248513842694 | epot = -20.5550539173034 | etot = -15.8493520548933 -813000 ekin = 2.25229479784389 | erot = 2.55707080478972 | epot = -20.5502753315565 | etot = -15.7409097289229 -814000 ekin = 2.22024450946151 | erot = 2.84053382533175 | epot = -20.5291885807543 | etot = -15.468410245961 -815000 ekin = 2.14652605610553 | erot = 2.67021357483755 | epot = -20.4999623788204 | etot = -15.6832227478773 -816000 ekin = 2.1594176029821 | erot = 2.59153501297938 | epot = -20.4557339217919 | etot = -15.7047813058304 -817000 ekin = 2.16476188533261 | erot = 2.3341335458438 | epot = -20.3878114616849 | etot = -15.8889160305084 -818000 ekin = 2.2316964675901 | erot = 2.16459446462076 | epot = -20.3094264209628 | etot = -15.9131354887519 -819000 ekin = 2.15183597113008 | erot = 1.96236374628699 | epot = -20.2442212233172 | etot = -16.1300215059002 -820000 ekin = 2.15160519820179 | erot = 1.78654941276898 | epot = -20.1685556064356 | etot = -16.2304009954648 -821000 ekin = 2.11411181703459 | erot = 1.59439007001321 | epot = -20.1045081087113 | etot = -16.3960062216635 -822000 ekin = 2.09578590796832 | erot = 1.82458690696502 | epot = -20.0615873148663 | etot = -16.1412144999329 -823000 ekin = 2.08554311077402 | erot = 1.79122152448752 | epot = -20.0542615586192 | etot = -16.1774969233576 -824000 ekin = 2.06608530910568 | erot = 1.83488646651528 | epot = -20.0832229529284 | etot = -16.1822511773074 -825000 ekin = 2.12914321441478 | erot = 2.12189619250101 | epot = -20.1297268549431 | etot = -15.8786874480273 -826000 ekin = 2.17617898744288 | erot = 2.29556289596594 | epot = -20.172646352924 | etot = -15.7009044695152 -827000 ekin = 2.1541933130057 | erot = 2.34308143022508 | epot = -20.2056332381724 | etot = -15.7083584949417 -828000 ekin = 2.20039878821194 | erot = 2.41783518802157 | epot = -20.2229965044045 | etot = -15.604762528171 -829000 ekin = 2.20314847732571 | erot = 2.56607297380311 | epot = -20.2051061030743 | etot = -15.4358846519455 -830000 ekin = 2.30175185120456 | erot = 2.43964061204045 | epot = -20.1552304697953 | etot = -15.4138380065503 -831000 ekin = 2.24000691994547 | erot = 2.16496177189546 | epot = -20.0860391808208 | etot = -15.6810704889798 -832000 ekin = 2.23825638063342 | erot = 2.25483913353687 | epot = -20.0235934169571 | etot = -15.5304979027868 -833000 ekin = 2.16205349111652 | erot = 1.94237500276371 | epot = -19.9879274641397 | etot = -15.8834989702595 -834000 ekin = 2.16740768022488 | erot = 1.70564999745802 | epot = -19.9844147815709 | etot = -16.111357103888 -835000 ekin = 2.17278893541051 | erot = 1.56429512699082 | epot = -20.0201055001639 | etot = -16.2830214377626 -836000 ekin = 2.12097731365457 | erot = 1.73560474622194 | epot = -20.0572346764645 | etot = -16.200652616588 -837000 ekin = 2.13598638451596 | erot = 1.79213525365432 | epot = -20.0629697156961 | etot = -16.1348480775258 -838000 ekin = 2.155236659974 | erot = 1.6597576786498 | epot = -20.0531324206633 | etot = -16.2381380820395 -839000 ekin = 2.18050335550332 | erot = 1.62185210117957 | epot = -20.0624518040168 | etot = -16.2600963473339 -840000 ekin = 2.26003994524086 | erot = 1.64754456826618 | epot = -20.0987090628808 | etot = -16.1911245493738 -841000 ekin = 2.35849160545682 | erot = 1.45991256461146 | epot = -20.1235761929062 | etot = -16.3051720228379 -842000 ekin = 2.30506950612889 | erot = 1.67704941831984 | epot = -20.1403357838886 | etot = -16.1582168594399 -843000 ekin = 2.25000612105265 | erot = 1.57916412105146 | epot = -20.178749085045 | etot = -16.3495788429409 -844000 ekin = 2.36131993993677 | erot = 1.74224823968073 | epot = -20.2587879559388 | etot = -16.1552197763213 -845000 ekin = 2.37622491879865 | erot = 1.78604993278489 | epot = -20.3527813128758 | etot = -16.1905064612923 -846000 ekin = 2.34115102661114 | erot = 1.84579845054568 | epot = -20.4555275090995 | etot = -16.2685780319426 -847000 ekin = 2.41159198035498 | erot = 1.92961286076136 | epot = -20.5532540909635 | etot = -16.2120492498472 -848000 ekin = 2.31213774862364 | erot = 2.08278486795961 | epot = -20.6337560180199 | etot = -16.2388334014366 -849000 ekin = 2.30336620270337 | erot = 2.04122209248428 | epot = -20.6821032694947 | etot = -16.337514974307 -850000 ekin = 2.25629668954079 | erot = 2.1827089461388 | epot = -20.7098894953333 | etot = -16.2708838596537 -851000 ekin = 2.29979938433515 | erot = 2.41406540449276 | epot = -20.7044118358106 | etot = -15.9905470469827 -852000 ekin = 2.26390891815863 | erot = 2.16338375104434 | epot = -20.6569849671614 | etot = -16.2296922979585 -853000 ekin = 2.3042457110132 | erot = 1.99747184850866 | epot = -20.5998336497752 | etot = -16.2981160902533 -854000 ekin = 2.36419736155972 | erot = 2.06846824934106 | epot = -20.520428197268 | etot = -16.0877625863673 -855000 ekin = 2.34728028486118 | erot = 1.93310140619988 | epot = -20.4489431066125 | etot = -16.1685614155514 -856000 ekin = 2.30561682537924 | erot = 1.7468225593453 | epot = -20.3871281777724 | etot = -16.3346887930479 -857000 ekin = 2.27745448387241 | erot = 1.8357005645436 | epot = -20.3461722185286 | etot = -16.2330171701126 -858000 ekin = 2.36509593163739 | erot = 1.75581829580622 | epot = -20.3410559181935 | etot = -16.2201416907498 -859000 ekin = 2.38832938274202 | erot = 1.82095166272789 | epot = -20.3690417944097 | etot = -16.1597607489398 -860000 ekin = 2.52181162102415 | erot = 1.95420940577044 | epot = -20.4478015207824 | etot = -15.9717804939878 -861000 ekin = 2.62858628470805 | erot = 1.82148423675546 | epot = -20.5405427960154 | etot = -16.0904722745519 -862000 ekin = 2.69973060754157 | erot = 1.84887576916208 | epot = -20.6629551977625 | etot = -16.1143488210589 -863000 ekin = 2.90205526612768 | erot = 1.95053830347129 | epot = -20.7912991546469 | etot = -15.9387055850479 -864000 ekin = 3.12658816228353 | erot = 1.98858429691946 | epot = -20.8929021658137 | etot = -15.7777297066107 -865000 ekin = 3.16945674700278 | erot = 1.86291391059874 | epot = -20.9419832509068 | etot = -15.9096125933052 -866000 ekin = 3.25216934165267 | erot = 1.97645641207249 | epot = -20.9567552239706 | etot = -15.7281294702455 -867000 ekin = 3.24945037233148 | erot = 1.84073824549816 | epot = -20.9282973760204 | etot = -15.8381087581907 -868000 ekin = 3.07999788772602 | erot = 1.92805224835509 | epot = -20.8706478182266 | etot = -15.8625976821455 -869000 ekin = 2.91009138976889 | erot = 1.95537175968492 | epot = -20.7577406936838 | etot = -15.8922775442299 -870000 ekin = 2.98633737341202 | erot = 1.74639234614442 | epot = -20.6193203055685 | etot = -15.8865905860121 -871000 ekin = 2.82797025785024 | erot = 2.22216789862767 | epot = -20.5143766346289 | etot = -15.464238478151 -872000 ekin = 2.75225970096172 | erot = 2.04685014109657 | epot = -20.4197450563602 | etot = -15.6206352143019 -873000 ekin = 2.76508179334924 | erot = 2.07802391335104 | epot = -20.3610564187726 | etot = -15.5179507120724 -874000 ekin = 2.70667266094186 | erot = 2.03935635819039 | epot = -20.3167066993019 | etot = -15.5706776801697 -875000 ekin = 2.75331326518688 | erot = 1.87289863150028 | epot = -20.292306770067 | etot = -15.6660948733799 -876000 ekin = 2.71618421707282 | erot = 1.89637161128832 | epot = -20.2754390470299 | etot = -15.6628832186688 -877000 ekin = 2.71649559901529 | erot = 2.02021579600124 | epot = -20.2646771674143 | etot = -15.5279657723978 -878000 ekin = 2.62749245340177 | erot = 1.88626086619189 | epot = -20.2836933343753 | etot = -15.7699400147816 -879000 ekin = 2.74884813769532 | erot = 1.75263692861084 | epot = -20.3265216122721 | etot = -15.825036545966 -880000 ekin = 2.71696155764851 | erot = 1.77313431669203 | epot = -20.4055312116426 | etot = -15.9154353373021 -881000 ekin = 2.78382645158866 | erot = 1.81182472346909 | epot = -20.5191596774759 | etot = -15.9235085024182 -882000 ekin = 2.81130894387483 | erot = 2.09576450580344 | epot = -20.6489904734902 | etot = -15.741917023812 -883000 ekin = 2.88120316600177 | erot = 2.27294351864316 | epot = -20.7888871990869 | etot = -15.6347405144419 -884000 ekin = 2.90293873255418 | erot = 2.48430131570204 | epot = -20.9203204845733 | etot = -15.5330804363171 -885000 ekin = 2.83822193724187 | erot = 2.33567911137689 | epot = -21.0170580718189 | etot = -15.8431570232002 -886000 ekin = 2.7998012720849 | erot = 2.39879132479689 | epot = -21.1056755206453 | etot = -15.9070829237635 -887000 ekin = 2.84559753547726 | erot = 2.23279918443315 | epot = -21.1991974917508 | etot = -16.1208007718404 -888000 ekin = 2.78048788087585 | erot = 2.21910506766716 | epot = -21.2985745989316 | etot = -16.2989816503886 -889000 ekin = 2.69583578763831 | erot = 2.42515435306393 | epot = -21.3860199387971 | etot = -16.2650297980949 -890000 ekin = 2.58377832307697 | erot = 2.46763021206656 | epot = -21.4668454924047 | etot = -16.4154369572612 -891000 ekin = 2.65145947657508 | erot = 2.54188813630614 | epot = -21.5059683813091 | etot = -16.3126207684279 -892000 ekin = 2.67593216257319 | erot = 2.30931133615829 | epot = -21.5221026652215 | etot = -16.5368591664901 -893000 ekin = 2.6330379108205 | erot = 2.54633069672426 | epot = -21.5431241050785 | etot = -16.3637554975338 -894000 ekin = 2.67500961491507 | erot = 2.62632956964415 | epot = -21.5659877596139 | etot = -16.2646485750547 -895000 ekin = 2.69351100875758 | erot = 2.87253630615187 | epot = -21.5608314238547 | etot = -15.9947841089452 -896000 ekin = 2.73971679868459 | erot = 2.83751968369822 | epot = -21.5599160231106 | etot = -15.9826795407278 -897000 ekin = 2.59024156060526 | erot = 3.14999384860218 | epot = -21.516909346574 | etot = -15.7766739373666 -898000 ekin = 2.53463691976959 | erot = 2.86279041479464 | epot = -21.4480578810232 | etot = -16.050630546459 -899000 ekin = 2.47014007897646 | erot = 2.84092875108399 | epot = -21.4001318574341 | etot = -16.0890630273737 -900000 ekin = 2.41396838915947 | erot = 2.61119437719758 | epot = -21.317178398511 | etot = -16.2920156321539 -901000 ekin = 2.39217135029622 | erot = 2.42887884956516 | epot = -21.2332353575312 | etot = -16.4121851576699 -902000 ekin = 2.35623147489354 | erot = 2.68618153800008 | epot = -21.1565378225641 | etot = -16.1141248096705 -903000 ekin = 2.40445872766512 | erot = 2.65960453389372 | epot = -21.0523977096232 | etot = -15.9883344480644 -904000 ekin = 2.38268859333766 | erot = 2.75563140701159 | epot = -20.9254211676189 | etot = -15.7871011672696 -905000 ekin = 2.33859357853608 | erot = 2.74896960744455 | epot = -20.7865758980932 | etot = -15.6990127121126 -906000 ekin = 2.24424050125722 | erot = 2.67219011400459 | epot = -20.6458687615363 | etot = -15.7294381462745 -907000 ekin = 2.11959693796271 | erot = 2.6912404276246 | epot = -20.5218058154343 | etot = -15.710968449847 -908000 ekin = 1.99538198820417 | erot = 2.73765845183768 | epot = -20.4226667461155 | etot = -15.6896263060737 -909000 ekin = 1.91948050394767 | erot = 2.81092155873009 | epot = -20.3715084186363 | etot = -15.6411063559585 -910000 ekin = 1.86559504281192 | erot = 2.50422584066007 | epot = -20.354295857683 | etot = -15.9844749742111 -911000 ekin = 1.93700212306668 | erot = 2.70182168284124 | epot = -20.3630470394691 | etot = -15.7242232335612 -912000 ekin = 2.01297731830434 | erot = 2.59333468311027 | epot = -20.4016114857549 | etot = -15.7952994843403 -913000 ekin = 2.0489325329366 | erot = 2.44335563755548 | epot = -20.4595271951783 | etot = -15.9672390246862 -914000 ekin = 2.13522967419318 | erot = 2.04488675557111 | epot = -20.5157656558596 | etot = -16.3356492260953 -915000 ekin = 2.25766070321713 | erot = 1.97393473123362 | epot = -20.6118613948288 | etot = -16.3802659603781 -916000 ekin = 2.21223622141694 | erot = 2.10345838304615 | epot = -20.754410524097 | etot = -16.4387159196339 -917000 ekin = 2.40651996373664 | erot = 1.99495172303677 | epot = -20.9073170323362 | etot = -16.5058453455628 -918000 ekin = 2.53615730988932 | erot = 2.01638663666291 | epot = -21.0405250498178 | etot = -16.4879811032656 -919000 ekin = 2.65442530964963 | erot = 2.0876213593564 | epot = -21.1719711454817 | etot = -16.4299244764757 -920000 ekin = 2.77534951778639 | erot = 2.11359099299367 | epot = -21.2829839475272 | etot = -16.3940434367471 -921000 ekin = 2.91643782768224 | erot = 2.28215815938558 | epot = -21.3691506671587 | etot = -16.1705546800909 -922000 ekin = 2.95567400678637 | erot = 1.92472032500007 | epot = -21.4077235507563 | etot = -16.5273292189699 -923000 ekin = 2.96258486890882 | erot = 1.54690402842668 | epot = -21.3938794896988 | etot = -16.8843905923633 -924000 ekin = 2.92134762613199 | erot = 1.70996406555928 | epot = -21.3449839261311 | etot = -16.7136722344398 -925000 ekin = 2.84653903464864 | erot = 1.92806668586779 | epot = -21.2846325911284 | etot = -16.510026870612 -926000 ekin = 2.90254254848598 | erot = 2.07364806195529 | epot = -21.2015262749286 | etot = -16.2253356644873 -927000 ekin = 2.91395828926413 | erot = 2.18066099339461 | epot = -21.1200145418047 | etot = -16.025395259146 -928000 ekin = 2.84512894116016 | erot = 2.48044872209653 | epot = -20.9999796012787 | etot = -15.674401938022 -929000 ekin = 2.66004165976114 | erot = 2.51779336046962 | epot = -20.8727093584572 | etot = -15.6948743382265 -930000 ekin = 2.6545466782943 | erot = 2.57569274741415 | epot = -20.7556416891754 | etot = -15.525402263467 -931000 ekin = 2.67423829393946 | erot = 2.88523636975912 | epot = -20.6759551108841 | etot = -15.1164804471855 -932000 ekin = 2.62616449296355 | erot = 2.54798110237941 | epot = -20.6086291233289 | etot = -15.4344835279859 -933000 ekin = 2.69383973705599 | erot = 2.46235736679314 | epot = -20.54561258563 | etot = -15.3894154817809 -934000 ekin = 2.7677642743111 | erot = 2.34101084786864 | epot = -20.4809121018787 | etot = -15.372136979699 -935000 ekin = 2.72642510821387 | erot = 2.35916469229107 | epot = -20.4211165962346 | etot = -15.3355267957297 -936000 ekin = 2.79063797840949 | erot = 2.07475414089715 | epot = -20.39575856362 | etot = -15.5303664443133 -937000 ekin = 2.98467692526026 | erot = 1.99225267024811 | epot = -20.4024768464832 | etot = -15.4255472509748 -938000 ekin = 3.04156516590336 | erot = 2.13242133064027 | epot = -20.3998804937967 | etot = -15.2258939972531 -939000 ekin = 3.07943235169643 | erot = 2.19292802789746 | epot = -20.377015696722 | etot = -15.1046553171281 -940000 ekin = 3.11450220916332 | erot = 2.05442808222263 | epot = -20.3386629407116 | etot = -15.1697326493257 -941000 ekin = 3.1673723572625 | erot = 2.43340006549779 | epot = -20.2760521197247 | etot = -14.6752796969644 -942000 ekin = 3.27652888451167 | erot = 2.44054387582516 | epot = -20.166869297399 | etot = -14.4497965370622 -943000 ekin = 3.13900445201123 | erot = 2.17030471354849 | epot = -20.0267063041317 | etot = -14.7173971385719 -944000 ekin = 3.1157767971462 | erot = 1.97360877260966 | epot = -19.8813791244596 | etot = -14.7919935547037 -945000 ekin = 3.14747064890608 | erot = 1.73794156198925 | epot = -19.7300654287798 | etot = -14.8446532178844 -946000 ekin = 3.06500562594212 | erot = 1.59817914677196 | epot = -19.583631952048 | etot = -14.9204471793339 -947000 ekin = 3.06465941958365 | erot = 1.56394261373887 | epot = -19.4474159558771 | etot = -14.8188139225545 -948000 ekin = 3.07897503028523 | erot = 1.70141948030273 | epot = -19.3426980410741 | etot = -14.5623035304862 -949000 ekin = 2.87406117522931 | erot = 1.60153309498399 | epot = -19.2597755284806 | etot = -14.7841812582673 -950000 ekin = 2.84815804599153 | erot = 1.42715690189525 | epot = -19.2062266956084 | etot = -14.9309117477216 -951000 ekin = 2.78080942687086 | erot = 1.40916295422846 | epot = -19.1985529774584 | etot = -15.0085805963591 -952000 ekin = 2.67957446722124 | erot = 1.63751827005628 | epot = -19.1980674262524 | etot = -14.8809746889749 -953000 ekin = 2.69185316270153 | erot = 1.85029680460109 | epot = -19.2316635394469 | etot = -14.6895135721443 -954000 ekin = 2.64694034455339 | erot = 2.11448729476975 | epot = -19.2977991859254 | etot = -14.5363715466022 -955000 ekin = 2.7322410216683 | erot = 2.37373438935249 | epot = -19.3777324828793 | etot = -14.2717570718585 -956000 ekin = 2.80603458830182 | erot = 2.32665803374312 | epot = -19.4665233130259 | etot = -14.3338306909809 -957000 ekin = 2.73176061747242 | erot = 2.74205596111945 | epot = -19.524980257439 | etot = -14.0511636788471 -958000 ekin = 2.77128367160854 | erot = 2.7068271152838 | epot = -19.5522596510488 | etot = -14.0741488641564 -959000 ekin = 2.78347654187748 | erot = 2.83940326280202 | epot = -19.5446437759979 | etot = -13.9217639713184 -960000 ekin = 2.63327999524026 | erot = 3.22713050217908 | epot = -19.5114109332442 | etot = -13.6510004358248 -961000 ekin = 2.53039842552575 | erot = 3.04837954363138 | epot = -19.4489807736386 | etot = -13.8702028044814 -962000 ekin = 2.42158405784754 | erot = 2.73764467618047 | epot = -19.3495392486846 | etot = -14.1903105146565 -963000 ekin = 2.35599553488279 | erot = 2.6817144021742 | epot = -19.2270773719362 | etot = -14.1893674348792 -964000 ekin = 2.25219457310711 | erot = 2.53224426940242 | epot = -19.0939126804605 | etot = -14.309473837951 -965000 ekin = 2.15172115406625 | erot = 2.5074263640058 | epot = -18.9655401098707 | etot = -14.3063925917986 -966000 ekin = 2.08836430745346 | erot = 2.10683533981445 | epot = -18.8740473984177 | etot = -14.6788477511498 -967000 ekin = 2.12576981405844 | erot = 2.10554977010184 | epot = -18.8222969563416 | etot = -14.5909773721813 -968000 ekin = 2.12924016899234 | erot = 1.91970464113304 | epot = -18.8304973626992 | etot = -14.7815525525738 -969000 ekin = 2.1744253034851 | erot = 2.16512140090506 | epot = -18.8673529233365 | etot = -14.5278062189463 -970000 ekin = 2.18162741265382 | erot = 2.2450862581363 | epot = -18.9283529594566 | etot = -14.5016392886665 -971000 ekin = 2.1872176318087 | erot = 2.43353633304448 | epot = -19.0277599144665 | etot = -14.4070059496134 -972000 ekin = 2.27055464044586 | erot = 2.03487376489175 | epot = -19.1290866187785 | etot = -14.8236582134409 -973000 ekin = 2.33904004605626 | erot = 2.15183928912462 | epot = -19.236661180688 | etot = -14.7457818455071 -974000 ekin = 2.4184780784401 | erot = 2.34438108784234 | epot = -19.363118432485 | etot = -14.6002592662026 -975000 ekin = 2.46206146488029 | erot = 2.35624199281868 | epot = -19.4736098152928 | etot = -14.6553063575938 -976000 ekin = 2.52456876946494 | erot = 2.27614398265605 | epot = -19.5649915573495 | etot = -14.7642788052285 -977000 ekin = 2.60637564524354 | erot = 2.0709370581174 | epot = -19.6101874123253 | etot = -14.9328747089644 -978000 ekin = 2.61064269721012 | erot = 2.07202524510603 | epot = -19.629445129702 | etot = -14.9467771873859 -979000 ekin = 2.55561169069455 | erot = 2.18920140876201 | epot = -19.6166445363163 | etot = -14.8718314368598 -980000 ekin = 2.56864273287448 | erot = 2.03395631393317 | epot = -19.6174963338761 | etot = -15.0148972870685 -981000 ekin = 2.66191070196827 | erot = 2.16659095907662 | epot = -19.6250525963019 | etot = -14.796550935257 -982000 ekin = 2.61731281327832 | erot = 2.24698893274267 | epot = -19.5974740187255 | etot = -14.7331722727045 -983000 ekin = 2.54225454915894 | erot = 2.48926874093348 | epot = -19.574589405176 | etot = -14.5430661150836 -984000 ekin = 2.50737950403369 | erot = 3.03624865807153 | epot = -19.5602814074028 | etot = -14.0166532452976 -985000 ekin = 2.4152528155718 | erot = 2.79336029081699 | epot = -19.5475069203678 | etot = -14.338893813979 -986000 ekin = 2.43517645380153 | erot = 2.71437828234941 | epot = -19.5659718124285 | etot = -14.4164170762775 -987000 ekin = 2.43635014041239 | erot = 2.70440060167985 | epot = -19.6117703785916 | etot = -14.4710196364993 -988000 ekin = 2.47223137990792 | erot = 3.04012548433553 | epot = -19.6728653378115 | etot = -14.1605084735681 -989000 ekin = 2.57461282782935 | erot = 2.65740086918251 | epot = -19.7180658550368 | etot = -14.4860521580249 -990000 ekin = 2.67359097736954 | erot = 2.60446843961488 | epot = -19.7676266504478 | etot = -14.4895672334633 -991000 ekin = 2.70426688173755 | erot = 2.7885730625978 | epot = -19.8289708825354 | etot = -14.3361309382 -992000 ekin = 2.77048904951462 | erot = 3.05066231165514 | epot = -19.9192662402538 | etot = -14.098114879084 -993000 ekin = 2.82958876080153 | erot = 2.65444369525357 | epot = -20.003093866259 | etot = -14.5190614102039 -994000 ekin = 2.90170601691379 | erot = 2.65673610083181 | epot = -20.0686975144619 | etot = -14.5102553967163 -995000 ekin = 3.03287923230155 | erot = 2.4030603061795 | epot = -20.1412612654696 | etot = -14.7053217269886 -996000 ekin = 3.01357004889798 | erot = 1.93970518668622 | epot = -20.2209046421976 | etot = -15.2676294066134 -997000 ekin = 3.16382267303453 | erot = 2.09671009945294 | epot = -20.2929309039614 | etot = -15.0323981314739 -998000 ekin = 3.20277399494172 | erot = 2.11561017239343 | epot = -20.3495982469412 | etot = -15.031214079606 -999000 ekin = 3.17166482809408 | erot = 2.14572404428889 | epot = -20.3850372708089 | etot = -15.0676483984259 -1000000 ekin = 3.19306217159923 | erot = 2.4662195338148 | epot = -20.4393210047148 | etot = -14.7800392993008 - 1000000 0.14191387 -1.3172305 0.039772926 -1.0778912 3.1162031e-05 64000 -Loop time of 26.6858 on 4 procs for 1000000 steps with 16 atoms - -Performance: 32376.758 tau/day, 37473.099 timesteps/s -99.3% CPU use with 4 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 14.528 | 16.117 | 17.521 | 33.5 | 60.39 -Bond | 0.3756 | 0.45654 | 0.49823 | 7.2 | 1.71 -Neigh | 0.011905 | 0.011947 | 0.011963 | 0.0 | 0.04 -Comm | 2.5182 | 2.6398 | 2.7955 | 7.0 | 9.89 -Output | 0.11297 | 0.11799 | 0.1276 | 1.7 | 0.44 -Modify | 1.4585 | 1.5893 | 1.7174 | 8.8 | 5.96 -Other | | 5.754 | | | 21.56 - -Nlocal: 4.00000 ave 5 max 3 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Nghost: 12.0000 ave 13 max 11 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Neighs: 49.5000 ave 60 max 39 min -Histogram: 2 0 0 0 0 0 0 0 0 2 - -Total # of neighbors = 198 -Ave neighs/atom = 12.375000 -Ave special neighs/atom = 3.7500000 -Neighbor list builds = 1000 -Dangerous builds = 0 - -write_data last_config.${number}.* nocoeff -write_data last_config.2.* nocoeff -System init for write_data ... -Total wall time: 0:00:26 diff --git a/examples/PACKAGES/cgdna/examples/oxDNA2/duplex2/log.2Jul21.duplex2.g++.1 b/examples/PACKAGES/cgdna/examples/oxDNA2/duplex2/log.2Jul21.duplex2.g++.1 new file mode 100644 index 0000000000..ba05c783fb --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/oxDNA2/duplex2/log.2Jul21.duplex2.g++.1 @@ -0,0 +1,1183 @@ +LAMMPS (2 Jul 2021) +variable number equal 2 +variable ofreq equal 1000 +variable efreq equal 1000 +variable T equal 0.1 +variable rhos equal 0.2 + +units lj + +dimension 3 + +newton on + +boundary p p p + +atom_style hybrid bond ellipsoid oxdna +WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (../atom_vec_hybrid.cpp:157) +atom_modify sort 0 1.0 + +# Pair interactions require lists of neighbours to be calculated +neighbor 2.0 bin +neigh_modify every 1 delay 0 check yes + +read_data data.duplex2 +Reading data file ... + orthogonal box = (-20.000000 -20.000000 -20.000000) to (20.000000 20.000000 20.000000) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 16 atoms + reading velocities ... + 16 velocities + scanning bonds ... + 1 = max bonds/atom + 16 ellipsoids + reading bonds ... + 13 bonds +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 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 = 0.000 seconds + read_data CPU = 0.003 seconds + +set atom * mass 3.1575 +Setting atom values ... + 16 settings made for mass + +group all type 1 4 +16 atoms in group all + +# oxDNA2 bond interactions - FENE backbone +bond_style oxdna2/fene +bond_coeff * 2.0 0.25 0.7564 +special_bonds lj 0 1 1 +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 1 1 + special bond factors coul: 0 0 0 + 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 = 0.000 seconds + +# oxDNA2 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 0.75 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 0.75 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} ${rhos} 0.815 +pair_coeff * * oxdna2/dh 0.1 ${rhos} 0.815 +pair_coeff * * oxdna2/dh 0.1 0.2 0.815 + +# NVE ensemble +fix 1 all nve/asphere +fix 2 all langevin ${T} ${T} 2.5 457145 angmom 10 +fix 2 all langevin 0.1 ${T} 2.5 457145 angmom 10 +fix 2 all langevin 0.1 0.1 2.5 457145 angmom 10 + +timestep 1e-5 + +#comm_style tiled +fix 3 all balance 1000 1.03 shift xyz 10 1.03 +comm_modify cutoff 3.8 + +compute quat all property/atom quatw quati quatj quatk + +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}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump out all custom 1000 out.${number}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump out all custom 1000 out.2.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump_modify out sort id +dump_modify out format line "%d %d %d %22.15le %22.15le %22.15le %d %d %d %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le" + +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 = 5.6389877 + ghost atom cutoff = 5.6389877 + binsize = 2.8194939, bins = 15 15 15 + 5 neighbor lists, perpetual/occasional/extra = 5 0 0 + (1) pair oxdna2/excv, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard + (2) pair oxdna2/hbond, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (3) pair oxdna2/xstk, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (4) pair oxdna2/coaxstk, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (5) pair oxdna2/dh, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +WARNING: Communication cutoff adjusted to 5.638987723814632 (../comm.cpp:739) +0 ekin = 2.70475393009871 | erot = 2.80172072918779 | epot = -21.0482852787267 | etot = -15.5418106194402 +Per MPI rank memory allocation (min/avg/max) = 9.325 | 9.325 | 9.325 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 0 0.12021129 -1.3610384 0.045520537 -1.1464707 5.9660461e-05 64000 +1000 ekin = 2.70391570439002 | erot = 2.60396138194761 | epot = -20.892587006041 | etot = -15.5847099197034 +2000 ekin = 2.64635320949975 | erot = 2.53579824187029 | epot = -20.7791695875995 | etot = -15.5970181362294 +3000 ekin = 2.69752120400807 | erot = 2.55180306746824 | epot = -20.7137659040141 | etot = -15.4644416325378 +4000 ekin = 2.6538821444735 | erot = 2.47641299322465 | epot = -20.679411997643 | etot = -15.5491168599449 +5000 ekin = 2.60025466050757 | erot = 2.2039059393524 | epot = -20.6560408696723 | etot = -15.8518802698123 +6000 ekin = 2.46901398821906 | erot = 2.47310200487734 | epot = -20.6350989412901 | etot = -15.6929829481937 +7000 ekin = 2.51574664182366 | erot = 2.31213437386206 | epot = -20.6631357493118 | etot = -15.835254733626 +8000 ekin = 2.59690047628267 | erot = 2.32317845363664 | epot = -20.7152959922884 | etot = -15.7952170623691 +9000 ekin = 2.48618631858407 | erot = 2.08285633125495 | epot = -20.7950725844518 | etot = -16.2260299346128 +10000 ekin = 2.52115116499232 | erot = 2.20106084795616 | epot = -20.8992442032706 | etot = -16.1770321903222 +11000 ekin = 2.43147539619193 | erot = 2.42927619785951 | epot = -21.0249867006789 | etot = -16.1642351066275 +12000 ekin = 2.45333761568574 | erot = 2.525603071611 | epot = -21.1588492672088 | etot = -16.1799085799121 +13000 ekin = 2.53951720462341 | erot = 2.74654877006482 | epot = -21.2655112796489 | etot = -15.9794453049606 +14000 ekin = 2.52874823012217 | erot = 3.01239544645662 | epot = -21.3374765197331 | etot = -15.7963328431543 +15000 ekin = 2.63126849733541 | erot = 2.75804260501317 | epot = -21.3622375137171 | etot = -15.9729264113685 +16000 ekin = 2.53351081020592 | erot = 2.95152401468654 | epot = -21.3358982910482 | etot = -15.8508634661558 +17000 ekin = 2.57894891181703 | erot = 3.20567182477324 | epot = -21.2708322188654 | etot = -15.4862114822752 +18000 ekin = 2.48912656009906 | erot = 3.305144217587 | epot = -21.185496468772 | etot = -15.391225691086 +19000 ekin = 2.54963746369463 | erot = 3.12775559702558 | epot = -21.0796045258341 | etot = -15.4022114651139 +20000 ekin = 2.70343028147048 | erot = 3.48245634539093 | epot = -20.9620878080506 | etot = -14.7762011811892 +21000 ekin = 2.7400837598076 | erot = 3.493409766499 | epot = -20.8605728519254 | etot = -14.6270793256188 +22000 ekin = 2.70619491966167 | erot = 3.39094503970532 | epot = -20.7832212738354 | etot = -14.6860813144684 +23000 ekin = 2.7697757193537 | erot = 2.96919161110178 | epot = -20.7244407619744 | etot = -14.9854734315189 +24000 ekin = 2.70661582607971 | erot = 2.73688112318632 | epot = -20.7053645378039 | etot = -15.2618675885378 +25000 ekin = 2.68754636497145 | erot = 2.61416599169547 | epot = -20.7064779461664 | etot = -15.4047655894994 +26000 ekin = 2.73235500408328 | erot = 2.73313459064974 | epot = -20.7277379348113 | etot = -15.2622483400783 +27000 ekin = 2.8077624395387 | erot = 2.57060961199337 | epot = -20.7536767854921 | etot = -15.3753047339601 +28000 ekin = 2.72026602469299 | erot = 2.48773762184115 | epot = -20.7972439765033 | etot = -15.5892403299691 +29000 ekin = 2.74993250614264 | erot = 2.4362001954172 | epot = -20.8845224755543 | etot = -15.6983897739944 +30000 ekin = 2.84727011110435 | erot = 2.55872515142543 | epot = -21.0029391367955 | etot = -15.5969438742657 +31000 ekin = 2.9373105145775 | erot = 2.68538653493625 | epot = -21.1441658724037 | etot = -15.52146882289 +32000 ekin = 3.11483472271263 | erot = 2.71833221771894 | epot = -21.3009630690853 | etot = -15.4677961286537 +33000 ekin = 3.42015689623702 | erot = 3.01186958829681 | epot = -21.4445354747605 | etot = -15.0125089902267 +34000 ekin = 3.4571497053447 | erot = 3.34699175671052 | epot = -21.5750227937594 | etot = -14.7708813317042 +35000 ekin = 3.49497749393851 | erot = 3.14001434352617 | epot = -21.6604994386103 | etot = -15.0255076011457 +36000 ekin = 3.47204675153372 | erot = 2.84774400732494 | epot = -21.6891867301232 | etot = -15.3693959712646 +37000 ekin = 3.44180301616544 | erot = 2.56259280720516 | epot = -21.6709924941777 | etot = -15.6665966708071 +38000 ekin = 3.54821034228965 | erot = 2.44212751582536 | epot = -21.6265094810358 | etot = -15.6361716229208 +39000 ekin = 3.46871818671429 | erot = 2.39960208230661 | epot = -21.5379795382885 | etot = -15.6696592692676 +40000 ekin = 3.39697091933591 | erot = 2.06928828303171 | epot = -21.4180869184492 | etot = -15.9518277160816 +41000 ekin = 3.34648089211938 | erot = 2.10977053447759 | epot = -21.3088504303421 | etot = -15.8525990037452 +42000 ekin = 3.14017175730784 | erot = 2.61712762297436 | epot = -21.2075302208961 | etot = -15.4502308406139 +43000 ekin = 3.0541271305486 | erot = 2.16422672116187 | epot = -21.1026514185807 | etot = -15.8842975668702 +44000 ekin = 2.85636525492286 | erot = 2.23456154398502 | epot = -21.0187138708967 | etot = -15.9277870719889 +45000 ekin = 2.71017763793136 | erot = 2.20442798009884 | epot = -20.9688571562277 | etot = -16.0542515381975 +46000 ekin = 2.80228666966609 | erot = 2.3691206574228 | epot = -20.9221917036257 | etot = -15.7507843765369 +47000 ekin = 2.68398029783778 | erot = 2.30787382180577 | epot = -20.9147956898556 | etot = -15.922941570212 +48000 ekin = 2.60361639221643 | erot = 2.16759706121358 | epot = -20.9378819526189 | etot = -16.1666684991889 +49000 ekin = 2.69879527332656 | erot = 1.95331370371646 | epot = -20.9793801292352 | etot = -16.3272711521921 +50000 ekin = 2.78297818082637 | erot = 1.73866705563715 | epot = -21.0239873291857 | etot = -16.5023420927222 +51000 ekin = 2.79226298145992 | erot = 1.75750015205399 | epot = -21.0591817365136 | etot = -16.5094186029996 +52000 ekin = 2.93778678358836 | erot = 2.05248025310421 | epot = -21.1000263829064 | etot = -16.1097593462138 +53000 ekin = 2.93047021956224 | erot = 2.21318598351599 | epot = -21.1408129057595 | etot = -15.9971567026812 +54000 ekin = 2.95313738597263 | erot = 2.20797346738787 | epot = -21.1830307851601 | etot = -16.0219199317996 +55000 ekin = 2.98703149924483 | erot = 2.36965734625007 | epot = -21.2448833674046 | etot = -15.8881945219097 +56000 ekin = 2.99188476268835 | erot = 2.35374933057429 | epot = -21.3017374555428 | etot = -15.9561033622801 +57000 ekin = 3.04248410594252 | erot = 2.10923890188227 | epot = -21.3362725295754 | etot = -16.1845495217507 +58000 ekin = 2.98235297495938 | erot = 2.13409247728305 | epot = -21.3593231655095 | etot = -16.2428777132671 +59000 ekin = 2.91016949839296 | erot = 2.36822905479348 | epot = -21.3622398255744 | etot = -16.083841272388 +60000 ekin = 2.97250779202342 | erot = 2.54263250726513 | epot = -21.3342690818056 | etot = -15.8191287825171 +61000 ekin = 2.96790668494248 | erot = 2.48996902731655 | epot = -21.2724803895842 | etot = -15.8146046773252 +62000 ekin = 2.94610606099048 | erot = 2.18201665175963 | epot = -21.187919461435 | etot = -16.0597967486849 +63000 ekin = 3.0271214705261 | erot = 2.16093889178584 | epot = -21.096658489144 | etot = -15.9085981268321 +64000 ekin = 3.20886369209213 | erot = 2.06931440640059 | epot = -21.0569971647532 | etot = -15.7788190662604 +65000 ekin = 3.22349334555752 | erot = 1.93510092297445 | epot = -21.0349289183418 | etot = -15.8763346498098 +66000 ekin = 3.10418207507129 | erot = 1.94339370515853 | epot = -21.051745388243 | etot = -16.0041696080131 +67000 ekin = 3.12595764700019 | erot = 2.29857726165623 | epot = -21.10762065855 | etot = -15.6830857498936 +68000 ekin = 2.99981867339099 | erot = 2.04147368191603 | epot = -21.181198697827 | etot = -16.13990634252 +69000 ekin = 2.93860333642775 | erot = 2.09583398354869 | epot = -21.2548061558295 | etot = -16.2203688358531 +70000 ekin = 2.9486279695994 | erot = 2.02427035214611 | epot = -21.3225756079773 | etot = -16.3496772862318 +71000 ekin = 2.95485075626806 | erot = 1.98046752535274 | epot = -21.3931478839351 | etot = -16.4578296023143 +72000 ekin = 3.0308352187065 | erot = 1.64033628981958 | epot = -21.468068089369 | etot = -16.7968965808429 +73000 ekin = 3.20193349232367 | erot = 1.82676041495789 | epot = -21.5301957695023 | etot = -16.5015018622208 +74000 ekin = 3.22662444253103 | erot = 1.89227240506012 | epot = -21.5643738418553 | etot = -16.4454769942641 +75000 ekin = 3.28911018830883 | erot = 1.89872323449657 | epot = -21.5810306648803 | etot = -16.3931972420749 +76000 ekin = 3.29558374515743 | erot = 1.87444557500027 | epot = -21.5642338211322 | etot = -16.3942045009745 +77000 ekin = 3.54018909072085 | erot = 1.75729076536995 | epot = -21.5044360245146 | etot = -16.2069561684238 +78000 ekin = 3.54291076978592 | erot = 1.76974361090023 | epot = -21.4006101697986 | etot = -16.0879557891125 +79000 ekin = 3.54987455874821 | erot = 1.91515152695039 | epot = -21.2526696681999 | etot = -15.7876435825013 +80000 ekin = 3.44554692397033 | erot = 1.55785077520358 | epot = -21.1041761178578 | etot = -16.1007784186839 +81000 ekin = 3.39041332540007 | erot = 1.45777024027678 | epot = -20.9764951390216 | etot = -16.1283115733447 +82000 ekin = 3.28164787796656 | erot = 1.38380348431304 | epot = -20.899509162344 | etot = -16.2340578000644 +83000 ekin = 3.27119946746379 | erot = 1.61635220758898 | epot = -20.8682969771061 | etot = -15.9807453020534 +84000 ekin = 3.23767018514775 | erot = 1.58136727778774 | epot = -20.8558733748386 | etot = -16.0368359119031 +85000 ekin = 3.19513864200058 | erot = 1.6431910885888 | epot = -20.8419968518707 | etot = -16.0036671212813 +86000 ekin = 3.24896357270198 | erot = 1.89522046055135 | epot = -20.832806633325 | etot = -15.6886226000717 +87000 ekin = 3.13174021654823 | erot = 1.94306423894159 | epot = -20.8481262288118 | etot = -15.773321773322 +88000 ekin = 3.11122085279115 | erot = 1.78724048339196 | epot = -20.9059531901008 | etot = -16.0074918539177 +89000 ekin = 3.08381661724969 | erot = 1.63584870500641 | epot = -20.9715808309547 | etot = -16.2519155086986 +90000 ekin = 3.20313125753903 | erot = 1.94895881894579 | epot = -21.0671915523152 | etot = -15.9151014758304 +91000 ekin = 3.14651785772312 | erot = 2.26271277860547 | epot = -21.1780568094305 | etot = -15.768826173102 +92000 ekin = 3.23402739820373 | erot = 2.38502646372719 | epot = -21.3058699018424 | etot = -15.6868160399115 +93000 ekin = 3.27864277718335 | erot = 2.22426372598661 | epot = -21.4112218809901 | etot = -15.9083153778202 +94000 ekin = 3.31438607736509 | erot = 2.13604324487186 | epot = -21.5023579935933 | etot = -16.0519286713564 +95000 ekin = 3.27323012344947 | erot = 2.38178684388532 | epot = -21.6160955797709 | etot = -15.9610786124361 +96000 ekin = 3.22326707535017 | erot = 2.54544679505647 | epot = -21.7318191046087 | etot = -15.963105234202 +97000 ekin = 3.23424306839042 | erot = 2.64153427684315 | epot = -21.8458536800775 | etot = -15.9700763348439 +98000 ekin = 3.20883333988349 | erot = 2.67043755850081 | epot = -21.9495446261421 | etot = -16.0702737277578 +99000 ekin = 3.11663851643525 | erot = 2.90733596256664 | epot = -22.0486791427264 | etot = -16.0247046637246 +100000 ekin = 3.03264321501914 | erot = 2.96946233520285 | epot = -22.1457931713674 | etot = -16.1436876211454 +101000 ekin = 2.95046281913209 | erot = 2.88464070608079 | epot = -22.2018281755496 | etot = -16.3667246503367 +102000 ekin = 2.85487641720306 | erot = 3.1835231149768 | epot = -22.1945156997857 | etot = -16.1561161676059 +103000 ekin = 2.83556367487533 | erot = 3.10626911100577 | epot = -22.1286684506118 | etot = -16.1868356647307 +104000 ekin = 2.74206313561178 | erot = 2.764695345083 | epot = -22.0370967342096 | etot = -16.5303382535148 +105000 ekin = 2.68691210569746 | erot = 2.43510424243733 | epot = -21.9227484953522 | etot = -16.8007321472174 +106000 ekin = 2.563230657111 | erot = 2.04976251036808 | epot = -21.8252352950753 | etot = -17.2122421275962 +107000 ekin = 2.45282193090838 | erot = 2.35578840258503 | epot = -21.7394205256344 | etot = -16.930810192141 +108000 ekin = 2.53861743899987 | erot = 2.41441398228763 | epot = -21.6772620188416 | etot = -16.7242305975541 +109000 ekin = 2.47502081207091 | erot = 2.24593310938325 | epot = -21.6325689491034 | etot = -16.9116150276492 +110000 ekin = 2.50321333342882 | erot = 1.86407174946134 | epot = -21.6221361025481 | etot = -17.2548510196579 +111000 ekin = 2.55274947911861 | erot = 1.9335199844403 | epot = -21.6424359547629 | etot = -17.156166491204 +112000 ekin = 2.57554816024176 | erot = 1.85965001180022 | epot = -21.6646307305487 | etot = -17.2294325585067 +113000 ekin = 2.58422184546734 | erot = 1.66612606594662 | epot = -21.6825320885557 | etot = -17.4321841771417 +114000 ekin = 2.63767451071977 | erot = 1.86651684228485 | epot = -21.6875711888383 | etot = -17.1833798358337 +115000 ekin = 2.55850869288988 | erot = 1.95479352013929 | epot = -21.7088690741549 | etot = -17.1955668611257 +116000 ekin = 2.59960484914043 | erot = 1.98515359639087 | epot = -21.7399246709689 | etot = -17.1551662254376 +117000 ekin = 2.6364636182488 | erot = 2.15859263253907 | epot = -21.7790865447414 | etot = -16.9840302939536 +118000 ekin = 2.6722112411998 | erot = 2.07625368130399 | epot = -21.8132075002146 | etot = -17.0647425777108 +119000 ekin = 2.9108516764533 | erot = 1.98818490836516 | epot = -21.8375717289926 | etot = -16.9385351441741 +120000 ekin = 2.93975077154826 | erot = 1.99854094901663 | epot = -21.8494362428877 | etot = -16.9111445223229 +121000 ekin = 3.04700503953791 | erot = 2.15191677123407 | epot = -21.8526361044102 | etot = -16.6537142936382 +122000 ekin = 3.01970065630796 | erot = 2.09092735340917 | epot = -21.8688746811131 | etot = -16.7582466713959 +123000 ekin = 2.9930939614465 | erot = 1.76972828030715 | epot = -21.9045561644836 | etot = -17.14173392273 +124000 ekin = 2.96321679602912 | erot = 1.96464026140171 | epot = -21.9325819137337 | etot = -17.0047248563029 +125000 ekin = 2.98312575423879 | erot = 1.6459259375459 | epot = -21.9608904634477 | etot = -17.331838771663 +126000 ekin = 2.99097949215575 | erot = 1.75618745760134 | epot = -22.009758319428 | etot = -17.2625913696709 +127000 ekin = 3.04267424627598 | erot = 1.84781956231792 | epot = -22.0474977427294 | etot = -17.1570039341355 +128000 ekin = 3.16299477926061 | erot = 1.98570527937047 | epot = -22.1060844986599 | etot = -16.9573844400289 +129000 ekin = 3.16426696344668 | erot = 1.97746137640526 | epot = -22.1606468653278 | etot = -17.0189185254759 +130000 ekin = 3.09082575381668 | erot = 2.52059065203422 | epot = -22.1892702662505 | etot = -16.5778538603996 +131000 ekin = 3.04363359740037 | erot = 2.76905383223605 | epot = -22.1941284862536 | etot = -16.3814410566172 +132000 ekin = 2.97799249868516 | erot = 2.58737442779091 | epot = -22.1487985926417 | etot = -16.5834316661656 +133000 ekin = 3.03410219436435 | erot = 2.49151216637025 | epot = -22.0390476094715 | etot = -16.5134332487369 +134000 ekin = 2.97290518441651 | erot = 2.2795598062273 | epot = -21.9043568760917 | etot = -16.6518918854479 +135000 ekin = 2.97882125899838 | erot = 2.36516672946397 | epot = -21.7588924186334 | etot = -16.4149044301711 +136000 ekin = 3.06225054874148 | erot = 1.85004987442537 | epot = -21.6100365266532 | etot = -16.6977361034863 +137000 ekin = 3.03515949013347 | erot = 1.79133727158631 | epot = -21.4833056014437 | etot = -16.6568088397239 +138000 ekin = 2.9835998684383 | erot = 1.95427111240579 | epot = -21.3692118882268 | etot = -16.4313409073827 +139000 ekin = 3.0063875676428 | erot = 1.75390651791802 | epot = -21.2771971161582 | etot = -16.5169030305974 +140000 ekin = 2.98301520290208 | erot = 1.55293456918089 | epot = -21.2082582422558 | etot = -16.6723084701728 +141000 ekin = 2.8734196918037 | erot = 1.62004287774014 | epot = -21.1593315472341 | etot = -16.6658689776903 +142000 ekin = 2.77198594269102 | erot = 1.82883994332513 | epot = -21.1253786225533 | etot = -16.5245527365371 +143000 ekin = 2.66544385214382 | erot = 1.70763016025286 | epot = -21.1194742186353 | etot = -16.7464002062387 +144000 ekin = 2.64364564452769 | erot = 2.02089778883353 | epot = -21.1558312252306 | etot = -16.4912877918693 +145000 ekin = 2.58320561695123 | erot = 2.33928617610564 | epot = -21.1972194246105 | etot = -16.2747276315536 +146000 ekin = 2.59582465616999 | erot = 2.3913910079826 | epot = -21.2181779484858 | etot = -16.2309622843332 +147000 ekin = 2.57433616776238 | erot = 2.62068830532507 | epot = -21.2035776919776 | etot = -16.0085532188901 +148000 ekin = 2.66661322554065 | erot = 2.64858494989759 | epot = -21.1567312792458 | etot = -15.8415331038076 +149000 ekin = 2.60767807433559 | erot = 2.24435345528447 | epot = -21.1005834026183 | etot = -16.2485518729982 +150000 ekin = 2.54139526377883 | erot = 2.28883985685599 | epot = -21.0349331020295 | etot = -16.2046979813947 +151000 ekin = 2.5432219413665 | erot = 2.35864839828536 | epot = -20.9724639116438 | etot = -16.0705935719919 +152000 ekin = 2.56796491103012 | erot = 2.43023333349202 | epot = -20.9157846601099 | etot = -15.9175864155878 +153000 ekin = 2.51372807626571 | erot = 2.39277188889798 | epot = -20.8708281017583 | etot = -15.9643281365946 +154000 ekin = 2.56425050300779 | erot = 2.55681269376811 | epot = -20.8208061897131 | etot = -15.6997429929373 +155000 ekin = 2.54836883214878 | erot = 2.77382882086472 | epot = -20.7512322840953 | etot = -15.4290346310818 +156000 ekin = 2.50430341115576 | erot = 2.84536424459363 | epot = -20.6831823234819 | etot = -15.3335146677325 +157000 ekin = 2.50400336317688 | erot = 2.74300988092699 | epot = -20.6024983277716 | etot = -15.3554850836678 +158000 ekin = 2.46635677816819 | erot = 2.72725266952981 | epot = -20.3927742179115 | etot = -15.1991647702135 +159000 ekin = 2.41243392896928 | erot = 2.89017327284196 | epot = -20.3716899613963 | etot = -15.069082759585 +160000 ekin = 2.44543789794338 | erot = 2.94805496717089 | epot = -20.5757394278759 | etot = -15.1822465627616 +161000 ekin = 2.48584882392466 | erot = 3.08550000043076 | epot = -20.7243276115622 | etot = -15.1529787872068 +162000 ekin = 2.63092470794183 | erot = 2.8491277718568 | epot = -20.8061639431945 | etot = -15.3261114633959 +163000 ekin = 2.72019716465021 | erot = 2.95674331723642 | epot = -20.9203905101818 | etot = -15.2434500282951 +164000 ekin = 2.85144745755517 | erot = 2.79837544407218 | epot = -21.0599208441751 | etot = -15.4100979425478 +165000 ekin = 3.01926698163447 | erot = 2.57598017599253 | epot = -21.2160748663889 | etot = -15.6208277087619 +166000 ekin = 3.15975032902628 | erot = 2.53424140536866 | epot = -21.3722197077628 | etot = -15.6782279733678 +167000 ekin = 3.28010263683412 | erot = 2.66118639042418 | epot = -21.5168932797697 | etot = -15.5756042525114 +168000 ekin = 3.30088936113461 | erot = 2.6570801564169 | epot = -21.6596207437233 | etot = -15.7016512261718 +169000 ekin = 3.47029246215378 | erot = 2.25395751697315 | epot = -21.7742578136393 | etot = -16.0500078345124 +170000 ekin = 3.70050747267213 | erot = 2.16365167905452 | epot = -21.8748391459109 | etot = -16.0106799941843 +171000 ekin = 3.84839140735074 | erot = 1.87628165448694 | epot = -21.9555399182121 | etot = -16.2308668563744 +172000 ekin = 3.95026415662084 | erot = 1.96481352720165 | epot = -21.9987319268213 | etot = -16.0836542429988 +173000 ekin = 3.92397418949719 | erot = 2.1402486554568 | epot = -21.9962461659818 | etot = -15.9320233210278 +174000 ekin = 3.91787773957962 | erot = 2.15382550531676 | epot = -21.9649412516532 | etot = -15.8932380067568 +175000 ekin = 3.92478898493225 | erot = 1.81413864863455 | epot = -21.886058821032 | etot = -16.1471311874652 +176000 ekin = 3.61843418337262 | erot = 1.68410090365151 | epot = -21.7861032393839 | etot = -16.4835681523597 +177000 ekin = 3.43777437221669 | erot = 1.50869914434539 | epot = -21.6530103766414 | etot = -16.7065368600793 +178000 ekin = 3.29404805426684 | erot = 1.54702143204471 | epot = -21.5151124491371 | etot = -16.6740429628256 +179000 ekin = 3.15559273998197 | erot = 1.83461420036247 | epot = -21.3846264521169 | etot = -16.3944195117725 +180000 ekin = 3.11144262168972 | erot = 1.96187195470713 | epot = -21.2631791815958 | etot = -16.1898646051989 +181000 ekin = 2.86058839708624 | erot = 1.97916662782334 | epot = -21.1736204719049 | etot = -16.3338654469953 +182000 ekin = 2.73358163055363 | erot = 2.08235166110584 | epot = -21.1163854347033 | etot = -16.3004521430438 +183000 ekin = 2.78667823921494 | erot = 2.14955927554286 | epot = -21.0704997912635 | etot = -16.1342622765057 +184000 ekin = 2.74700284417945 | erot = 2.17568363892128 | epot = -21.0417241927555 | etot = -16.1190377096547 +185000 ekin = 2.71206700548405 | erot = 2.43154766133365 | epot = -21.0534073134643 | etot = -15.9097926466466 +186000 ekin = 2.70473969876215 | erot = 2.54763882184454 | epot = -21.0771037789774 | etot = -15.8247252583707 +187000 ekin = 2.69011328843065 | erot = 2.42677059090842 | epot = -21.1334063747328 | etot = -16.0165224953937 +188000 ekin = 2.63139574425889 | erot = 2.47663409366894 | epot = -21.2056416357499 | etot = -16.097611797822 +189000 ekin = 2.52625691649445 | erot = 2.36811030548791 | epot = -21.2763445168886 | etot = -16.3819772949062 +190000 ekin = 2.55070314102272 | erot = 2.46381370096652 | epot = -21.3751397733684 | etot = -16.3606229313791 +191000 ekin = 2.62917079754905 | erot = 2.67833301813017 | epot = -21.4532628428641 | etot = -16.1457590271849 +192000 ekin = 2.58870583923181 | erot = 3.04288815538947 | epot = -21.5216329873865 | etot = -15.8900389927652 +193000 ekin = 2.57473296407422 | erot = 2.98273386984086 | epot = -21.5752070232357 | etot = -16.0177401893207 +194000 ekin = 2.55188197567099 | erot = 3.53664565918049 | epot = -21.6029115846239 | etot = -15.5143839497724 +195000 ekin = 2.37005947654592 | erot = 3.88569194357652 | epot = -21.5199791042833 | etot = -15.2642276841609 +196000 ekin = 2.24643312652487 | erot = 3.89236383309535 | epot = -21.4290282307873 | etot = -15.2902312711671 +197000 ekin = 2.08212744149202 | erot = 3.73392747991439 | epot = -21.3909391389933 | etot = -15.5748842175869 +198000 ekin = 1.99546802101165 | erot = 3.31869767813113 | epot = -21.3106385880563 | etot = -15.9964728889135 +199000 ekin = 1.88808259694764 | erot = 3.05651027418447 | epot = -21.1932358978994 | etot = -16.2486430267673 +200000 ekin = 1.86182600189611 | erot = 3.12152068869523 | epot = -21.1112046099846 | etot = -16.1278579193933 +201000 ekin = 1.97052135402476 | erot = 2.56337970690565 | epot = -21.0818150370229 | etot = -16.5479139760925 +202000 ekin = 1.96444489641634 | erot = 2.52188298721402 | epot = -21.0909969362212 | etot = -16.6046690525908 +203000 ekin = 2.02727163636645 | erot = 2.40435818767017 | epot = -21.1422876293971 | etot = -16.7106578053605 +204000 ekin = 2.08583315864155 | erot = 2.40223613667972 | epot = -21.2224635405406 | etot = -16.7343942452193 +205000 ekin = 2.20775264966623 | erot = 2.45569503503469 | epot = -21.3216506287512 | etot = -16.6582029440503 +206000 ekin = 2.32525581144377 | erot = 2.44338569524376 | epot = -21.4263895154156 | etot = -16.6577480087281 +207000 ekin = 2.39884741653067 | erot = 2.19219588140532 | epot = -21.5586341308418 | etot = -16.9675908329058 +208000 ekin = 2.54174161331668 | erot = 2.0204308648262 | epot = -21.7018700931408 | etot = -17.1396976149979 +209000 ekin = 2.63460295202779 | erot = 2.00847282239007 | epot = -21.8765502984945 | etot = -17.2334745240767 +210000 ekin = 2.81803535020474 | erot = 2.15132327942402 | epot = -22.0655129469125 | etot = -17.0961543172837 +211000 ekin = 2.8544966933982 | erot = 2.00032723609075 | epot = -22.2569212397588 | etot = -17.4020973102698 +212000 ekin = 2.93298840099937 | erot = 2.18896574432212 | epot = -22.4295331026808 | etot = -17.3075789573593 +213000 ekin = 3.04393339596812 | erot = 2.16674803090446 | epot = -22.5865045861157 | etot = -17.3758231592431 +214000 ekin = 3.17687786434378 | erot = 1.93204604450799 | epot = -22.7049386266084 | etot = -17.5960147177566 +215000 ekin = 3.23140803215865 | erot = 1.91093387521926 | epot = -22.7702150399474 | etot = -17.6278731325695 +216000 ekin = 3.2321341050867 | erot = 1.86760943667555 | epot = -22.8077327389956 | etot = -17.7079891972333 +217000 ekin = 3.29951241617977 | erot = 1.99642477225946 | epot = -22.8230103446114 | etot = -17.5270731561722 +218000 ekin = 3.29737584458632 | erot = 1.96274603890206 | epot = -22.8136249789529 | etot = -17.5535030954645 +219000 ekin = 3.23565881897549 | erot = 1.94555976805405 | epot = -22.8103460409257 | etot = -17.6291274538961 +220000 ekin = 3.19248478951655 | erot = 2.14549715461575 | epot = -22.8135403395691 | etot = -17.4755583954368 +221000 ekin = 3.08489658572225 | erot = 2.35182511982449 | epot = -22.7936924594889 | etot = -17.3569707539422 +222000 ekin = 2.98911659742775 | erot = 2.24286093437224 | epot = -22.7593104849621 | etot = -17.5273329531621 +223000 ekin = 2.94028114747166 | erot = 2.45179850593562 | epot = -22.7094689680866 | etot = -17.3173893146793 +224000 ekin = 2.86327223103169 | erot = 2.45496570504129 | epot = -22.6840408073421 | etot = -17.3658028712691 +225000 ekin = 2.86217589447844 | erot = 2.64576978314389 | epot = -22.709459445995 | etot = -17.2015137683726 +226000 ekin = 2.8142175090877 | erot = 2.65054275980917 | epot = -22.7920788909686 | etot = -17.3273186220717 +227000 ekin = 2.76125022534707 | erot = 2.53291854231038 | epot = -22.8714022097528 | etot = -17.5772334420953 +228000 ekin = 2.78877138535082 | erot = 2.36581554390957 | epot = -22.9403431333366 | etot = -17.7857562040762 +229000 ekin = 2.72891406599702 | erot = 2.36761189849136 | epot = -22.9752057147159 | etot = -17.8786797502275 +230000 ekin = 2.73218055588378 | erot = 2.27179336612898 | epot = -22.9619591335889 | etot = -17.9579852115761 +231000 ekin = 2.7823830406074 | erot = 2.56004300399597 | epot = -22.90155406699 | etot = -17.5591280223866 +232000 ekin = 2.70574670734559 | erot = 2.20917728909279 | epot = -22.8024125768837 | etot = -17.8874885804453 +233000 ekin = 2.64840920464763 | erot = 2.10191715204315 | epot = -22.6817951010111 | etot = -17.9314687443204 +234000 ekin = 2.61941879874187 | erot = 1.89218225093214 | epot = -22.5506641543628 | etot = -18.0390631046888 +235000 ekin = 2.59340202709238 | erot = 1.81296941612961 | epot = -22.4559841307523 | etot = -18.0496126875304 +236000 ekin = 2.51387645324674 | erot = 1.87601834806566 | epot = -22.3602077365801 | etot = -17.9703129352677 +237000 ekin = 2.48697606976272 | erot = 1.88725598539924 | epot = -22.2423219253943 | etot = -17.8680898702323 +238000 ekin = 2.4616064489039 | erot = 1.69677740799999 | epot = -22.1532316635744 | etot = -17.9948478066705 +239000 ekin = 2.42201063037743 | erot = 1.70150164392291 | epot = -22.1281108141978 | etot = -18.0045985398974 +240000 ekin = 2.37084323379681 | erot = 1.98736224075244 | epot = -22.1423976045622 | etot = -17.7841921300129 +241000 ekin = 2.37738836540311 | erot = 2.31585984211782 | epot = -22.1830534944813 | etot = -17.4898052869604 +242000 ekin = 2.41676243464672 | erot = 2.55280142063506 | epot = -22.1811996624351 | etot = -17.2116358071533 +243000 ekin = 2.33148792530111 | erot = 2.76551405431882 | epot = -22.1959816056366 | etot = -17.0989796260167 +244000 ekin = 2.38360456402189 | erot = 2.74375775378605 | epot = -22.3530195137562 | etot = -17.2256571959482 +245000 ekin = 2.33752620010225 | erot = 2.63541001293098 | epot = -22.5037249285208 | etot = -17.5307887154876 +246000 ekin = 2.25775984192194 | erot = 2.49145900746147 | epot = -22.6039669429679 | etot = -17.8547480935845 +247000 ekin = 2.20328096321392 | erot = 2.51295988229219 | epot = -22.6897860502887 | etot = -17.9735452047826 +248000 ekin = 2.11215135404835 | erot = 2.38179652938609 | epot = -22.7654961945533 | etot = -18.2715483111189 +249000 ekin = 2.18103243553736 | erot = 2.12199506651676 | epot = -22.8086866218619 | etot = -18.5056591198078 +250000 ekin = 2.00642865007526 | erot = 2.13785268765979 | epot = -22.7981127674599 | etot = -18.6538314297248 +251000 ekin = 2.0081090206787 | erot = 2.15377771615689 | epot = -22.7541924896507 | etot = -18.5923057528151 +252000 ekin = 2.04967696381119 | erot = 2.10564030292916 | epot = -22.7175683002137 | etot = -18.5622510334734 +253000 ekin = 1.97178429049489 | erot = 2.56395759404194 | epot = -22.6833423138514 | etot = -18.1476004293146 +254000 ekin = 1.89998560000768 | erot = 2.76446346254018 | epot = -22.6525507394861 | etot = -17.9881016769382 +255000 ekin = 1.92358808504112 | erot = 2.8232180655232 | epot = -22.6339519254389 | etot = -17.8871457748746 +256000 ekin = 1.88537924827498 | erot = 2.39478935532049 | epot = -22.6063238269833 | etot = -18.3261552233879 +257000 ekin = 1.89017314858349 | erot = 2.47354789341062 | epot = -22.5844642699129 | etot = -18.2207432279188 +258000 ekin = 2.03347535796395 | erot = 2.06391667042751 | epot = -22.5636266221105 | etot = -18.4662345937191 +259000 ekin = 2.08170419875311 | erot = 1.98311262235159 | epot = -22.5595893965744 | etot = -18.4947725754697 +260000 ekin = 2.15465691022503 | erot = 1.92890944309568 | epot = -22.5702550804873 | etot = -18.4866887271666 +261000 ekin = 2.18525908976661 | erot = 1.80668043265703 | epot = -22.599603855669 | etot = -18.6076643332453 +262000 ekin = 2.39558735866003 | erot = 1.77101109907158 | epot = -22.6433503794795 | etot = -18.4767519217479 +263000 ekin = 2.51566381481677 | erot = 1.74502710268516 | epot = -22.7083481578158 | etot = -18.4476572403139 +264000 ekin = 2.61294097754962 | erot = 1.72004349105584 | epot = -22.7870727773709 | etot = -18.4540883087654 +265000 ekin = 2.69751103648214 | erot = 1.73596878524943 | epot = -22.8761138257039 | etot = -18.4426340039723 +266000 ekin = 2.73317595749254 | erot = 2.00190945895257 | epot = -22.9815854287862 | etot = -18.2465000123411 +267000 ekin = 2.88777944401865 | erot = 2.03601396733325 | epot = -23.0741467375982 | etot = -18.1503533262463 +268000 ekin = 2.88428212564762 | erot = 2.39210250452423 | epot = -23.1701763705663 | etot = -17.8937917403945 +269000 ekin = 2.94011387527553 | erot = 2.47436168171166 | epot = -23.2463195301015 | etot = -17.8318439731143 +270000 ekin = 3.16907204765203 | erot = 2.44558507843769 | epot = -23.2623613561913 | etot = -17.6477042301015 +271000 ekin = 3.2333039510145 | erot = 2.22964844922972 | epot = -23.2347949376338 | etot = -17.7718425373896 +272000 ekin = 3.25903447141521 | erot = 2.27670268800702 | epot = -23.1776976604854 | etot = -17.6419605010632 +273000 ekin = 3.33084558602117 | erot = 2.34730506518472 | epot = -23.0897292017612 | etot = -17.4115785505553 +274000 ekin = 3.13365175221781 | erot = 2.2890699134736 | epot = -22.970791629232 | etot = -17.5480699635406 +275000 ekin = 3.06411601298053 | erot = 2.05657284383674 | epot = -22.8411592683854 | etot = -17.7204704115681 +276000 ekin = 3.00284299412694 | erot = 2.41503398631215 | epot = -22.7006548358519 | etot = -17.2827778554128 +277000 ekin = 2.8898853606654 | erot = 2.56679455786094 | epot = -22.5600288715064 | etot = -17.1033489529801 +278000 ekin = 2.79983988341333 | erot = 2.44718365696948 | epot = -22.4337020220077 | etot = -17.1866784816249 +279000 ekin = 2.62025699943826 | erot = 2.34403355986967 | epot = -22.3217153271845 | etot = -17.3574247678766 +280000 ekin = 2.65113378626893 | erot = 2.38211104337873 | epot = -22.2136340723867 | etot = -17.1803892427391 +281000 ekin = 2.56011045257089 | erot = 2.14040765533486 | epot = -22.1467069298693 | etot = -17.4461888219636 +282000 ekin = 2.46937295979447 | erot = 2.08425434958574 | epot = -22.1062066499079 | etot = -17.5525793405277 +283000 ekin = 2.44420819687516 | erot = 1.88047008838871 | epot = -22.0682236162874 | etot = -17.7435453310236 +284000 ekin = 2.39435456980289 | erot = 2.14903249361598 | epot = -22.056902758128 | etot = -17.5135156947092 +285000 ekin = 2.39703522509055 | erot = 2.569646039159 | epot = -22.0888499478259 | etot = -17.1221686835764 +286000 ekin = 2.43717149651546 | erot = 2.84247600307268 | epot = -22.1412346796121 | etot = -16.861587180024 +287000 ekin = 2.31664233692361 | erot = 2.84674819551601 | epot = -22.1861386782236 | etot = -17.0227481457839 +288000 ekin = 2.26607109317395 | erot = 3.21299363478886 | epot = -22.2378784042861 | etot = -16.7588136763232 +289000 ekin = 2.29584076229566 | erot = 3.11249259323235 | epot = -22.2883115241192 | etot = -16.8799781685912 +290000 ekin = 2.23049902061663 | erot = 2.87013105088138 | epot = -22.3143401591494 | etot = -17.2137100876514 +291000 ekin = 2.21755828984435 | erot = 2.71274244030907 | epot = -22.3410646593226 | etot = -17.4107639291691 +292000 ekin = 2.21317296232836 | erot = 2.69582872791188 | epot = -22.3827626255967 | etot = -17.4737609353564 +293000 ekin = 2.23081262903902 | erot = 2.60204748252234 | epot = -22.4352222519775 | etot = -17.6023621404161 +294000 ekin = 2.26311425147062 | erot = 3.03410577179155 | epot = -22.4683441344041 | etot = -17.1711241111419 +295000 ekin = 2.2812207577869 | erot = 2.86887170599452 | epot = -22.4906039301699 | etot = -17.3405114663885 +296000 ekin = 2.26383415546938 | erot = 2.78467774936796 | epot = -22.5129720446774 | etot = -17.46446013984 +297000 ekin = 2.33825045335883 | erot = 2.98513561564366 | epot = -22.5191664894362 | etot = -17.1957804204337 +298000 ekin = 2.37786827340754 | erot = 2.85984647447039 | epot = -22.5058515980845 | etot = -17.2681368502066 +299000 ekin = 2.32052037098645 | erot = 2.6948063398296 | epot = -22.4889248916839 | etot = -17.4735981808679 +300000 ekin = 2.30322327761401 | erot = 2.72939848613212 | epot = -22.4591258064476 | etot = -17.4265040427014 +301000 ekin = 2.29995331731969 | erot = 2.60777958693871 | epot = -22.4102468930599 | etot = -17.5025139888015 +302000 ekin = 2.31454372799517 | erot = 2.67298740529846 | epot = -22.3501115787877 | etot = -17.3625804454941 +303000 ekin = 2.40576357226374 | erot = 2.41520690493574 | epot = -22.2832063980298 | etot = -17.4622359208303 +304000 ekin = 2.35524162584728 | erot = 2.05432603043706 | epot = -22.2112103404661 | etot = -17.8016426841818 +305000 ekin = 2.30537591124535 | erot = 1.98023337779147 | epot = -22.1649123466492 | etot = -17.8793030576124 +306000 ekin = 2.32478727778829 | erot = 1.89519445956113 | epot = -22.1442852026102 | etot = -17.9243034652608 +307000 ekin = 2.41423624130655 | erot = 1.91431870573649 | epot = -22.1548620004642 | etot = -17.8263070534212 +308000 ekin = 2.44675290257479 | erot = 2.31210197406235 | epot = -22.2055558309834 | etot = -17.4467009543463 +309000 ekin = 2.456733741312 | erot = 2.16129470434149 | epot = -22.2742892000813 | etot = -17.6562607544278 +310000 ekin = 2.58167657763234 | erot = 2.4384694301708 | epot = -22.3327423848014 | etot = -17.3125963769982 +311000 ekin = 2.5293944901135 | erot = 2.76106281819497 | epot = -22.3705094869024 | etot = -17.0800521785939 +312000 ekin = 2.52610661112938 | erot = 2.98071467503396 | epot = -22.3866205343165 | etot = -16.8797992481532 +313000 ekin = 2.52405671654842 | erot = 2.80377255965802 | epot = -22.4049055192042 | etot = -17.0770762429978 +314000 ekin = 2.65040443727049 | erot = 2.69900889453174 | epot = -22.3876700619105 | etot = -17.0382567301082 +315000 ekin = 2.74472815623857 | erot = 2.6634099641871 | epot = -22.3592685134382 | etot = -16.9511303930125 +316000 ekin = 2.83270806183629 | erot = 2.6834624018617 | epot = -22.3041387808826 | etot = -16.7879683171846 +317000 ekin = 2.98267354986799 | erot = 2.4999891053122 | epot = -22.2250773416344 | etot = -16.7424146864542 +318000 ekin = 2.95159865011192 | erot = 2.46437525131281 | epot = -22.1605195993969 | etot = -16.7445456979721 +319000 ekin = 2.99544196834495 | erot = 2.37119170515183 | epot = -22.0922506560632 | etot = -16.7256169825664 +320000 ekin = 3.12952415968056 | erot = 2.25302267428086 | epot = -22.0193402840265 | etot = -16.6367934500651 +321000 ekin = 3.21184303812923 | erot = 2.03139593747172 | epot = -21.9793920725106 | etot = -16.7361530969097 +322000 ekin = 3.32994096856511 | erot = 2.3411089367688 | epot = -21.9763192351684 | etot = -16.3052693298345 +323000 ekin = 3.41272790799891 | erot = 2.43631206380498 | epot = -22.014012335423 | etot = -16.1649723636191 +324000 ekin = 3.63714885281377 | erot = 1.94651241761841 | epot = -22.0887358924505 | etot = -16.5050746220183 +325000 ekin = 3.64965023300859 | erot = 1.83594979903826 | epot = -22.1597106232418 | etot = -16.674110591195 +326000 ekin = 3.79931323852483 | erot = 1.60564512903886 | epot = -22.2163199739481 | etot = -16.8113616063844 +327000 ekin = 3.85106864316231 | erot = 1.85449233215436 | epot = -22.2856422481549 | etot = -16.5800812728382 +328000 ekin = 3.95505458701157 | erot = 2.12895030409347 | epot = -22.3412351799646 | etot = -16.2572302888595 +329000 ekin = 3.96560356728839 | erot = 2.0612406639335 | epot = -22.3752736768186 | etot = -16.3484294455967 +330000 ekin = 4.00004269284732 | erot = 2.01808790805441 | epot = -22.3671090028808 | etot = -16.348978401979 +331000 ekin = 3.84205146855946 | erot = 1.89603876125722 | epot = -22.3128837484487 | etot = -16.5747935186321 +332000 ekin = 3.66184063362549 | erot = 2.39349988256161 | epot = -22.257623873614 | etot = -16.2022833574269 +333000 ekin = 3.52628969259453 | erot = 2.20415103930297 | epot = -22.1847867511299 | etot = -16.4543460192324 +334000 ekin = 3.3437779801396 | erot = 2.36266544381992 | epot = -22.1376045131504 | etot = -16.4311610891909 +335000 ekin = 3.23745330446352 | erot = 2.56905504387957 | epot = -22.1187474004986 | etot = -16.3122390521555 +336000 ekin = 3.15020041660106 | erot = 2.76447823600607 | epot = -22.1164491906296 | etot = -16.2017705380225 +337000 ekin = 2.95647753165974 | erot = 3.39203265805615 | epot = -22.1578850568599 | etot = -15.809374867144 +338000 ekin = 2.77494351817581 | erot = 3.38702940437107 | epot = -22.2028615569714 | etot = -16.0408886344245 +339000 ekin = 2.56974792274936 | erot = 3.36393768621225 | epot = -22.2430377961403 | etot = -16.3093521871787 +340000 ekin = 2.54624997134424 | erot = 3.18838906080749 | epot = -22.2696997292606 | etot = -16.5350606971088 +341000 ekin = 2.4668045333309 | erot = 3.23666697035734 | epot = -22.2714054864725 | etot = -16.5679339827843 +342000 ekin = 2.41970796988159 | erot = 3.10075257077742 | epot = -22.2625825508718 | etot = -16.7421220102128 +343000 ekin = 2.39134830962094 | erot = 2.99983011061346 | epot = -22.2626100438681 | etot = -16.8714316236337 +344000 ekin = 2.40072375544815 | erot = 3.07461576439234 | epot = -22.2332671874541 | etot = -16.7579276676136 +345000 ekin = 2.47818664391052 | erot = 3.01878606425649 | epot = -22.1765310886858 | etot = -16.6795583805188 +346000 ekin = 2.42322520039713 | erot = 2.49312120205091 | epot = -22.1072756725379 | etot = -17.1909292700899 +347000 ekin = 2.50705041682168 | erot = 2.52533205787073 | epot = -22.0719334103209 | etot = -17.0395509356285 +348000 ekin = 2.5003068515947 | erot = 2.7382550355115 | epot = -22.027067188238 | etot = -16.7885053011318 +349000 ekin = 2.60963103698124 | erot = 2.7944394998929 | epot = -21.9800449664777 | etot = -16.5759744296036 +350000 ekin = 2.57407872164985 | erot = 2.87849433187398 | epot = -21.9210551857954 | etot = -16.4684821322716 +351000 ekin = 2.60900955228799 | erot = 2.47335254246403 | epot = -21.9029016387199 | etot = -16.8205395439678 +352000 ekin = 2.68632626573655 | erot = 2.16861659144723 | epot = -21.8932933758337 | etot = -17.0383505186499 +353000 ekin = 2.72806527094852 | erot = 2.21631476958764 | epot = -21.8949965382931 | etot = -16.950616497757 +354000 ekin = 2.80926057411796 | erot = 2.29356292718611 | epot = -21.9255698630395 | etot = -16.8227463617354 +355000 ekin = 2.82955370341617 | erot = 2.23886374167674 | epot = -21.9739881370157 | etot = -16.9055706919228 +356000 ekin = 2.95318161283268 | erot = 2.20593846887515 | epot = -22.0378541396085 | etot = -16.8787340579007 +357000 ekin = 3.00516452100387 | erot = 2.39489434202986 | epot = -22.104563588431 | etot = -16.7045047253973 +358000 ekin = 3.14013674094297 | erot = 2.81648025756436 | epot = -22.1940030034409 | etot = -16.2373860049336 +359000 ekin = 3.2489530732029 | erot = 2.89756918684608 | epot = -22.289435624655 | etot = -16.142913364606 +360000 ekin = 3.29499898808924 | erot = 2.69446962924572 | epot = -22.3827935430045 | etot = -16.3933249256695 +361000 ekin = 3.31826252960522 | erot = 3.08121996997403 | epot = -22.3855376265986 | etot = -15.9860551270194 +362000 ekin = 3.22507380499832 | erot = 2.94494755594978 | epot = -22.1939077776838 | etot = -16.0238864167357 +363000 ekin = 3.31998300083389 | erot = 2.84571871387849 | epot = -22.1418339144058 | etot = -15.9761321996935 +364000 ekin = 3.46138826026248 | erot = 3.17267347021574 | epot = -22.2920001905031 | etot = -15.6579384600248 +365000 ekin = 3.41685157685538 | erot = 2.95127990795476 | epot = -22.240326005599 | etot = -15.8721945207889 +366000 ekin = 3.28889153330115 | erot = 2.68298751094344 | epot = -22.0917647614685 | etot = -16.1198857172239 +367000 ekin = 3.13188043782679 | erot = 2.32272362557638 | epot = -21.9624425815398 | etot = -16.5078385181366 +368000 ekin = 3.056352336118 | erot = 2.49179825174104 | epot = -21.8924084965124 | etot = -16.3442579086533 +369000 ekin = 2.97979500179357 | erot = 2.09677594955126 | epot = -21.8535972953644 | etot = -16.7770263440196 +370000 ekin = 2.86265256457624 | erot = 2.27837964431472 | epot = -21.8636474872586 | etot = -16.7226152783677 +371000 ekin = 2.81676366518742 | erot = 2.51005420363864 | epot = -21.8612307947671 | etot = -16.534412925941 +372000 ekin = 2.89056214524153 | erot = 2.17924443857051 | epot = -21.846592680977 | etot = -16.7767860971649 +373000 ekin = 2.85702985814987 | erot = 2.22607119851547 | epot = -21.8235708010662 | etot = -16.7404697444008 +374000 ekin = 2.69116258554349 | erot = 2.54595039875569 | epot = -21.8020300439687 | etot = -16.5649170596695 +375000 ekin = 2.65367735566875 | erot = 2.84882366948588 | epot = -21.7972775666781 | etot = -16.2947765415234 +376000 ekin = 2.56541501684005 | erot = 3.15381436306323 | epot = -21.8007765642063 | etot = -16.081547184303 +377000 ekin = 2.51617117441638 | erot = 3.34506466383927 | epot = -21.778089805669 | etot = -15.9168539674133 +378000 ekin = 2.39886036582834 | erot = 3.14706842402722 | epot = -21.738430489254 | etot = -16.1925016993984 +379000 ekin = 2.32534620585577 | erot = 2.9467038227835 | epot = -21.6782824657579 | etot = -16.4062324371187 +380000 ekin = 2.15266052745912 | erot = 3.43857095246912 | epot = -21.6038294062212 | etot = -16.0125979262929 +381000 ekin = 2.13714114193708 | erot = 3.11249169114175 | epot = -21.5367992698038 | etot = -16.2871664367249 +382000 ekin = 2.05496339747551 | erot = 3.44869747601511 | epot = -21.4764708985239 | etot = -15.9728100250333 +383000 ekin = 2.03169806552591 | erot = 3.38753191033141 | epot = -21.4173191206603 | etot = -15.998089144803 +384000 ekin = 1.9536464992119 | erot = 3.35746983585185 | epot = -21.3597667304038 | etot = -16.0486503953401 +385000 ekin = 1.95295295831838 | erot = 3.20059142565732 | epot = -21.3242192311686 | etot = -16.1706748471929 +386000 ekin = 2.03545459887428 | erot = 2.6333725467863 | epot = -21.3197581171682 | etot = -16.6509309715076 +387000 ekin = 2.08744315207257 | erot = 2.67515413940834 | epot = -21.321978305784 | etot = -16.5593810143031 +388000 ekin = 2.10460844408205 | erot = 2.63750027619817 | epot = -21.3534873824531 | etot = -16.6113786621729 +389000 ekin = 2.13617356384952 | erot = 2.49874264909337 | epot = -21.4010667143317 | etot = -16.7661505013888 +390000 ekin = 2.21418863130661 | erot = 2.61354129728509 | epot = -21.4597800849527 | etot = -16.632050156361 +391000 ekin = 2.30830767897454 | erot = 2.42155138145244 | epot = -21.5215483863443 | etot = -16.7916893259173 +392000 ekin = 2.30978428581462 | erot = 2.2702116622687 | epot = -21.5693953401795 | etot = -16.9893993920962 +393000 ekin = 2.43507049787304 | erot = 2.19525621528521 | epot = -21.6165022301659 | etot = -16.9861755170077 +394000 ekin = 2.48175272100065 | erot = 1.97403757750068 | epot = -21.643553588929 | etot = -17.1877632904276 +395000 ekin = 2.57078024352525 | erot = 1.94477022107785 | epot = -21.7032003447495 | etot = -17.1876498801464 +396000 ekin = 2.63856854694526 | erot = 2.15467094485346 | epot = -21.7518329108741 | etot = -16.9585934190754 +397000 ekin = 2.67333204158292 | erot = 2.10415530221336 | epot = -21.7874922526139 | etot = -17.0100049088176 +398000 ekin = 2.71657217445487 | erot = 2.2726087644269 | epot = -21.7955669580492 | etot = -16.8063860191674 +399000 ekin = 2.74052903415942 | erot = 1.98188508417839 | epot = -21.7850112801671 | etot = -17.0625971618293 +400000 ekin = 2.72461700644057 | erot = 1.79309630627378 | epot = -21.7479203148975 | etot = -17.2302070021832 +401000 ekin = 2.67821010319014 | erot = 1.80652566016257 | epot = -21.698608702759 | etot = -17.2138729394062 +402000 ekin = 2.66678843641911 | erot = 1.99143851830794 | epot = -21.6166886330481 | etot = -16.9584616783211 +403000 ekin = 2.71498615143681 | erot = 2.00496282624719 | epot = -21.5303765730254 | etot = -16.8104275953414 +404000 ekin = 2.72798047530865 | erot = 1.97802766069305 | epot = -21.4249267789288 | etot = -16.7189186429271 +405000 ekin = 2.65655813266499 | erot = 1.93167942695855 | epot = -21.3111486584608 | etot = -16.7229110988373 +406000 ekin = 2.60702986991675 | erot = 1.76285472093913 | epot = -21.1926812354137 | etot = -16.8227966445578 +407000 ekin = 2.48234362601436 | erot = 1.89687727619118 | epot = -21.0701942151549 | etot = -16.6909733129493 +408000 ekin = 2.49227529739515 | erot = 2.21804348518091 | epot = -20.9209091795091 | etot = -16.210590396933 +409000 ekin = 2.28147512963803 | erot = 2.33822783369873 | epot = -20.7906871723621 | etot = -16.1709842090254 +410000 ekin = 2.17062635902643 | erot = 2.33410289107436 | epot = -20.7498754299753 | etot = -16.2451461798745 +411000 ekin = 2.17272870653952 | erot = 2.2156634626659 | epot = -20.7111946304985 | etot = -16.3228024612931 +412000 ekin = 2.18233973422078 | erot = 1.95033555757298 | epot = -20.6834214582718 | etot = -16.5507461664781 +413000 ekin = 2.30890718881924 | erot = 2.0702155403649 | epot = -20.6873588522826 | etot = -16.3082361230984 +414000 ekin = 2.33564543866431 | erot = 1.99840226970565 | epot = -20.7252533334277 | etot = -16.3912056250577 +415000 ekin = 2.38284289900085 | erot = 2.11597172640873 | epot = -20.8097694536977 | etot = -16.3109548282881 +416000 ekin = 2.4891981967793 | erot = 2.33259772891817 | epot = -20.9508447049437 | etot = -16.1290487792462 +417000 ekin = 2.54526036986863 | erot = 2.55910512686791 | epot = -21.1274289862994 | etot = -16.0230634895629 +418000 ekin = 2.51632809206382 | erot = 2.72037030682962 | epot = -21.2997759305311 | etot = -16.0630775316377 +419000 ekin = 2.67295573593477 | erot = 2.7771535580359 | epot = -21.4556263294564 | etot = -16.0055170354857 +420000 ekin = 2.85018483582401 | erot = 2.31598006691945 | epot = -21.598096067305 | etot = -16.4319311645616 +421000 ekin = 2.96837524337278 | erot = 2.62682452529496 | epot = -21.7546670845078 | etot = -16.1594673158401 +422000 ekin = 3.19012922154601 | erot = 2.84396098635259 | epot = -21.9215374215571 | etot = -15.8874472136585 +423000 ekin = 3.3689393550787 | erot = 2.63026872290709 | epot = -22.0572951448105 | etot = -16.0580870668247 +424000 ekin = 3.56949208720973 | erot = 2.47035354176279 | epot = -22.1637806318818 | etot = -16.1239350029093 +425000 ekin = 3.74058915148773 | erot = 2.35112257121746 | epot = -22.2380669505818 | etot = -16.1463552278766 +426000 ekin = 3.80317641902181 | erot = 2.35606913247639 | epot = -22.2959429720038 | etot = -16.1366974205056 +427000 ekin = 3.84305942013411 | erot = 2.33548874740511 | epot = -22.3376365509407 | etot = -16.1590883834015 +428000 ekin = 3.83870631322395 | erot = 2.2350686376018 | epot = -22.3684501057755 | etot = -16.2946751549498 +429000 ekin = 3.88817033525608 | erot = 2.49183581120228 | epot = -22.3756888085917 | etot = -15.9956826621333 +430000 ekin = 3.80889051818672 | erot = 2.40484189761613 | epot = -22.357001863787 | etot = -16.1432694479841 +431000 ekin = 3.77310947248888 | erot = 2.27913524660264 | epot = -22.3205980214879 | etot = -16.2683533023964 +432000 ekin = 3.52274921334614 | erot = 2.24573259199191 | epot = -22.2753655924895 | etot = -16.5068837871515 +433000 ekin = 3.46705236442825 | erot = 2.20376216835505 | epot = -22.2487474226527 | etot = -16.5779328898694 +434000 ekin = 3.31902379467507 | erot = 2.11029295350195 | epot = -22.2098823317898 | etot = -16.7805655836127 +435000 ekin = 3.17487375029743 | erot = 2.50022517053552 | epot = -22.1671631710259 | etot = -16.4920642501929 +436000 ekin = 3.02349956092827 | erot = 2.40764251188789 | epot = -22.1302532198703 | etot = -16.6991111470541 +437000 ekin = 2.82748432721598 | erot = 2.14344362630242 | epot = -22.1006119384222 | etot = -17.1296839849038 +438000 ekin = 2.76339787793433 | erot = 2.41905080521281 | epot = -22.0957010825607 | etot = -16.9132523994136 +439000 ekin = 2.67198886552451 | erot = 2.59491616836501 | epot = -22.1135007428951 | etot = -16.8465957090056 +440000 ekin = 2.51284986257016 | erot = 2.9117422878524 | epot = -22.1427877988882 | etot = -16.7181956484656 +441000 ekin = 2.50780828634469 | erot = 2.72902768068008 | epot = -22.1697146510929 | etot = -16.9328786840681 +442000 ekin = 2.44873015400854 | erot = 2.74922432089635 | epot = -22.2054533182396 | etot = -17.0074988433347 +443000 ekin = 2.38093647463518 | erot = 2.64154199429508 | epot = -22.2472480992725 | etot = -17.2247696303423 +444000 ekin = 2.38366519287148 | erot = 2.67137923733322 | epot = -22.2750222251915 | etot = -17.2199777949868 +445000 ekin = 2.40684373898667 | erot = 2.59567738953131 | epot = -22.2857281482681 | etot = -17.2832070197501 +446000 ekin = 2.36082009501203 | erot = 2.73001014061368 | epot = -22.2789998471504 | etot = -17.1881696115246 +447000 ekin = 2.36605795906938 | erot = 2.58257112672917 | epot = -22.2960840066295 | etot = -17.347454920831 +448000 ekin = 2.32165762068391 | erot = 2.36145535918709 | epot = -22.3211882050735 | etot = -17.6380752252025 +449000 ekin = 2.44203969267578 | erot = 2.62540304636667 | epot = -22.3026387988319 | etot = -17.2351960597895 +450000 ekin = 2.51099258071334 | erot = 2.64840657329913 | epot = -22.2675924392713 | etot = -17.1081932852588 +451000 ekin = 2.50793019457257 | erot = 2.96188202684436 | epot = -22.2417686447221 | etot = -16.7719564233052 +452000 ekin = 2.51543909198824 | erot = 2.97645802250486 | epot = -22.1947639118426 | etot = -16.7028667973495 +453000 ekin = 2.48027617072922 | erot = 2.57675545715309 | epot = -22.1151189784507 | etot = -17.0580873505684 +454000 ekin = 2.53738257378339 | erot = 2.32076068281017 | epot = -22.0114335109919 | etot = -17.1532902543983 +455000 ekin = 2.40824460563833 | erot = 2.52466300048372 | epot = -21.9140685033287 | etot = -16.9811608972066 +456000 ekin = 2.48089669783939 | erot = 2.44995767624588 | epot = -21.8323732399436 | etot = -16.9015188658584 +457000 ekin = 2.41775201722811 | erot = 2.40996718790024 | epot = -21.7728619497133 | etot = -16.9451427445849 +458000 ekin = 2.47981300263295 | erot = 2.17375208123326 | epot = -21.7127229794173 | etot = -17.0591578955511 +459000 ekin = 2.50098429139894 | erot = 2.13049458828857 | epot = -21.6581010444987 | etot = -17.0266221648112 +460000 ekin = 2.38145892905036 | erot = 1.94162891941061 | epot = -21.6082620378711 | etot = -17.2851741894102 +461000 ekin = 2.33337517008642 | erot = 1.98667402531251 | epot = -21.5649964210092 | etot = -17.2449472256103 +462000 ekin = 2.28227781413481 | erot = 1.78636859811692 | epot = -21.553299713964 | etot = -17.4846533017123 +463000 ekin = 2.31407904587683 | erot = 1.75082487007371 | epot = -21.5758125934739 | etot = -17.5109086775234 +464000 ekin = 2.33760733880321 | erot = 1.97752071149075 | epot = -21.6288036107053 | etot = -17.3136755604113 +465000 ekin = 2.35344133595347 | erot = 1.91505497900073 | epot = -21.7041801943292 | etot = -17.435683879375 +466000 ekin = 2.42854776892503 | erot = 1.75072628953244 | epot = -21.7819960540276 | etot = -17.6027219955701 +467000 ekin = 2.46288459947453 | erot = 1.78816598264994 | epot = -21.8507036001179 | etot = -17.5996530179934 +468000 ekin = 2.4396980237813 | erot = 1.72898452339386 | epot = -21.9015694636242 | etot = -17.732886916449 +469000 ekin = 2.54376807882599 | erot = 1.93023555616053 | epot = -21.9541799518692 | etot = -17.4801763168827 +470000 ekin = 2.63326744382486 | erot = 1.50609058500148 | epot = -21.9819116677659 | etot = -17.8425536389396 +471000 ekin = 2.65978116714098 | erot = 1.70311641290876 | epot = -21.998720113699 | etot = -17.6358225336493 +472000 ekin = 2.69971587804179 | erot = 1.80099323522394 | epot = -22.0027803172695 | etot = -17.5020712040038 +473000 ekin = 2.72512699348196 | erot = 2.02324872686535 | epot = -22.0030224491713 | etot = -17.254646728824 +474000 ekin = 2.84072412734433 | erot = 2.2138329031493 | epot = -21.9941738614508 | etot = -16.9396168309571 +475000 ekin = 2.80675445958325 | erot = 1.90220774412446 | epot = -21.9850696381239 | etot = -17.2761074344162 +476000 ekin = 2.72360114140076 | erot = 2.00284464538919 | epot = -21.9892397336864 | etot = -17.2627939468965 +477000 ekin = 2.84056500761862 | erot = 1.91820766145647 | epot = -22.0039582079805 | etot = -17.2451855389054 +478000 ekin = 2.79479136762928 | erot = 2.33508343932093 | epot = -22.0073204493409 | etot = -16.8774456423907 +479000 ekin = 2.68385324315888 | erot = 2.16409914969165 | epot = -21.9972664623628 | etot = -17.1493140695123 +480000 ekin = 2.70919062871945 | erot = 2.2201907483767 | epot = -21.9751418417914 | etot = -17.0457604646952 +481000 ekin = 2.6330738635062 | erot = 1.99280181185983 | epot = -21.9303826423552 | etot = -17.3045069669892 +482000 ekin = 2.59315858027291 | erot = 2.21899648577234 | epot = -21.8738249716004 | etot = -17.0616699055552 +483000 ekin = 2.47046920651463 | erot = 2.31431109078724 | epot = -21.8097795572398 | etot = -17.0249992599379 +484000 ekin = 2.53508822055607 | erot = 2.47424748553176 | epot = -21.7175828393255 | etot = -16.7082471332376 +485000 ekin = 2.50485650643293 | erot = 2.32403296584754 | epot = -21.6361062693728 | etot = -16.8072167970923 +486000 ekin = 2.47721144858964 | erot = 2.13567134935031 | epot = -21.5220454766261 | etot = -16.9091626786862 +487000 ekin = 2.37724853790925 | erot = 2.18943698926396 | epot = -21.3143250794172 | etot = -16.747639552244 +488000 ekin = 2.48818613181863 | erot = 1.88306237250834 | epot = -21.3116084588732 | etot = -16.9403599545463 +489000 ekin = 2.74982657944339 | erot = 1.89187656286075 | epot = -21.4756253900937 | etot = -16.8339222477895 +490000 ekin = 2.84466800424173 | erot = 1.71237058668174 | epot = -21.5263774576827 | etot = -16.9693388667592 +491000 ekin = 2.85737105202628 | erot = 1.55281245576821 | epot = -21.5086751027887 | etot = -17.0984915949942 +492000 ekin = 2.90983632457413 | erot = 1.91497206116242 | epot = -21.5279430025227 | etot = -16.7031346167862 +493000 ekin = 2.89079796015606 | erot = 2.10766085424281 | epot = -21.550840131446 | etot = -16.5523813170471 +494000 ekin = 2.90235816901099 | erot = 1.9402922611658 | epot = -21.5811303529852 | etot = -16.7384799228084 +495000 ekin = 2.87250026921876 | erot = 1.80307251979051 | epot = -21.6111333229179 | etot = -16.9355605339086 +496000 ekin = 2.90478694209697 | erot = 1.72383486079582 | epot = -21.6487754892895 | etot = -17.0201536863967 +497000 ekin = 2.79889384992107 | erot = 1.75660961047752 | epot = -21.6748215786364 | etot = -17.1193181182378 +498000 ekin = 2.74060640404801 | erot = 1.8988825882541 | epot = -21.7102647961433 | etot = -17.0707758038412 +499000 ekin = 2.80294847124193 | erot = 2.31213970127587 | epot = -21.7484718969955 | etot = -16.6333837244777 +500000 ekin = 2.83514351912353 | erot = 2.19332479656699 | epot = -21.7847476520863 | etot = -16.7562793363958 +501000 ekin = 2.85410564762311 | erot = 2.42583012042732 | epot = -21.8174128447106 | etot = -16.5374770766602 +502000 ekin = 2.87283408161098 | erot = 2.50841092791892 | epot = -21.8423925146404 | etot = -16.4611475051105 +503000 ekin = 2.94443013466673 | erot = 2.36313582629975 | epot = -21.8519587007928 | etot = -16.5443927398264 +504000 ekin = 2.98534964558837 | erot = 2.41275211835294 | epot = -21.8136647277171 | etot = -16.4155629637758 +505000 ekin = 3.10846911992697 | erot = 2.13573452517239 | epot = -21.7537837267862 | etot = -16.5095800816869 +506000 ekin = 3.09786641402197 | erot = 2.01700572313873 | epot = -21.7049804656294 | etot = -16.5901083284687 +507000 ekin = 3.16348616847778 | erot = 1.94949346287679 | epot = -21.6672353473611 | etot = -16.5542557160065 +508000 ekin = 3.07061633092948 | erot = 2.13446212006044 | epot = -21.6350846399517 | etot = -16.4300061889618 +509000 ekin = 3.12907466475355 | erot = 2.35272620108291 | epot = -21.6205801924069 | etot = -16.1387793265704 +510000 ekin = 3.0245140017856 | erot = 2.25242701385288 | epot = -21.6251089836152 | etot = -16.3481679679767 +511000 ekin = 2.94040580941495 | erot = 2.31948438934905 | epot = -21.6216965431398 | etot = -16.3618063443758 +512000 ekin = 2.94467119608466 | erot = 2.24306810877183 | epot = -21.5962799069277 | etot = -16.4085406020712 +513000 ekin = 2.87751742568546 | erot = 2.4154144429729 | epot = -21.5773819493344 | etot = -16.284450080676 +514000 ekin = 2.87859810419347 | erot = 2.53612885093564 | epot = -21.588691061236 | etot = -16.1739641061069 +515000 ekin = 2.65152076844924 | erot = 2.70952186913726 | epot = -21.6126230255115 | etot = -16.251580387925 +516000 ekin = 2.77253963034905 | erot = 3.1111688276585 | epot = -21.6107374310228 | etot = -15.7270289730152 +517000 ekin = 2.7657240217945 | erot = 2.98569828005575 | epot = -21.5945323230587 | etot = -15.8431100212085 +518000 ekin = 2.70082064566998 | erot = 2.94453329815957 | epot = -21.5767297354903 | etot = -15.9313757916607 +519000 ekin = 2.54482845466883 | erot = 2.66065301480803 | epot = -21.5508730096676 | etot = -16.3453915401907 +520000 ekin = 2.45944414333559 | erot = 2.6059278317658 | epot = -21.5130137565194 | etot = -16.447641781418 +521000 ekin = 2.40695980994573 | erot = 2.63220992355673 | epot = -21.4828393267851 | etot = -16.4436695932826 +522000 ekin = 2.52378769907125 | erot = 2.56066497083157 | epot = -21.4628073945551 | etot = -16.3783547246523 +523000 ekin = 2.47704387064472 | erot = 2.27847516566714 | epot = -21.3936943383542 | etot = -16.6381753020423 +524000 ekin = 2.45003418957747 | erot = 2.35140218073762 | epot = -21.2843636599225 | etot = -16.4829272896075 +525000 ekin = 2.36142621667719 | erot = 2.56683372922841 | epot = -21.3738770732968 | etot = -16.4456171273912 +526000 ekin = 2.41274041153331 | erot = 2.62143474643862 | epot = -21.5186087776721 | etot = -16.4844336197002 +527000 ekin = 2.51690607418066 | erot = 2.50693092291692 | epot = -21.5243590814513 | etot = -16.5005220843537 +528000 ekin = 2.54770211426161 | erot = 2.53999552090151 | epot = -21.5164154929429 | etot = -16.4287178577798 +529000 ekin = 2.4753674979034 | erot = 2.56875642748162 | epot = -21.5117161086082 | etot = -16.4675921832232 +530000 ekin = 2.5803889742549 | erot = 3.01233807443761 | epot = -21.5190605777288 | etot = -15.9263335290363 +531000 ekin = 2.6505489472462 | erot = 2.80448099540881 | epot = -21.5589351824918 | etot = -16.1039052398368 +532000 ekin = 2.6696524214408 | erot = 2.74119638756006 | epot = -21.6464179501726 | etot = -16.2355691411717 +533000 ekin = 2.72770786142475 | erot = 2.77844536173281 | epot = -21.7626441239329 | etot = -16.2564909007754 +534000 ekin = 2.64182362572746 | erot = 3.16792870118731 | epot = -21.9259934897404 | etot = -16.1162411628256 +535000 ekin = 2.66520124770206 | erot = 3.28791712497576 | epot = -22.0889762146489 | etot = -16.1358578419711 +536000 ekin = 2.62601876922119 | erot = 3.30261897461184 | epot = -22.2457512656675 | etot = -16.3171135218345 +537000 ekin = 2.69839345537191 | erot = 3.42813769244461 | epot = -22.4210021127565 | etot = -16.29447096494 +538000 ekin = 2.66760385526385 | erot = 3.62303132590617 | epot = -22.5913550255155 | etot = -16.3007198443454 +539000 ekin = 2.67321194398858 | erot = 3.60397197005646 | epot = -22.7197786083613 | etot = -16.4425946943163 +540000 ekin = 2.61847962179667 | erot = 3.59814593067319 | epot = -22.8058567264858 | etot = -16.5892311740159 +541000 ekin = 2.67186419743777 | erot = 3.32667413558495 | epot = -22.8335693145217 | etot = -16.835030981499 +542000 ekin = 2.70747491915378 | erot = 3.01115645898026 | epot = -22.8115452943436 | etot = -17.0929139162096 +543000 ekin = 2.54644874759652 | erot = 2.82723025266318 | epot = -22.7664572430855 | etot = -17.3927782428258 +544000 ekin = 2.54639384288721 | erot = 2.5174224919614 | epot = -22.7350779454404 | etot = -17.6712616105918 +545000 ekin = 2.56168013748332 | erot = 2.65611713884728 | epot = -22.7023384195505 | etot = -17.4845411432199 +546000 ekin = 2.58160534092255 | erot = 2.38787600628631 | epot = -22.6704542470138 | etot = -17.7009728998049 +547000 ekin = 2.6121146280375 | erot = 2.34648461296519 | epot = -22.6334663710584 | etot = -17.6748671300557 +548000 ekin = 2.61848748301412 | erot = 2.5516310420712 | epot = -22.6097685172029 | etot = -17.4396499921176 +549000 ekin = 2.67184047302193 | erot = 2.60680496690199 | epot = -22.6113862974877 | etot = -17.3327408575638 +550000 ekin = 2.72277931598642 | erot = 2.65040849078687 | epot = -22.6203600824211 | etot = -17.2471722756478 +551000 ekin = 2.74305353489356 | erot = 2.80075659039589 | epot = -22.6177232617521 | etot = -17.0739131364627 +552000 ekin = 2.81751360269325 | erot = 2.75287635518204 | epot = -22.602311876728 | etot = -17.0319219188527 +553000 ekin = 2.79227730256451 | erot = 2.56192872740975 | epot = -22.5537272638578 | etot = -17.1995212338835 +554000 ekin = 2.73534601403833 | erot = 2.65053323061196 | epot = -22.4791077870334 | etot = -17.0932285423831 +555000 ekin = 2.638870693299 | erot = 2.60099744506951 | epot = -22.3836014529598 | etot = -17.1437333145913 +556000 ekin = 2.5879592273157 | erot = 2.83939231123044 | epot = -22.3242799264679 | etot = -16.8969283879218 +557000 ekin = 2.47840947592946 | erot = 2.83134609082876 | epot = -22.3241590735327 | etot = -17.0144035067744 +558000 ekin = 2.40468725505368 | erot = 2.93322561456073 | epot = -22.2772491751352 | etot = -16.9393363055208 +559000 ekin = 2.41820823948318 | erot = 2.8608918734677 | epot = -22.2036329910434 | etot = -16.9245328780926 +560000 ekin = 2.3966202031316 | erot = 2.57730341735947 | epot = -22.1373821619364 | etot = -17.1634585414453 +561000 ekin = 2.41616568173939 | erot = 2.43139941603537 | epot = -22.0606510286939 | etot = -17.2130859309192 +562000 ekin = 2.32711122790915 | erot = 2.68540878415344 | epot = -22.0362236088755 | etot = -17.0237035968129 +563000 ekin = 2.40105509630183 | erot = 2.62423602861765 | epot = -22.0398518714972 | etot = -17.0145607465777 +564000 ekin = 2.50622664221487 | erot = 2.49283482178932 | epot = -22.0598046960839 | etot = -17.0607432320797 +565000 ekin = 2.51273313956233 | erot = 2.47207361692501 | epot = -22.089921425343 | etot = -17.1051146688556 +566000 ekin = 2.45555537786115 | erot = 2.3082155714912 | epot = -22.1147098672019 | etot = -17.3509389178496 +567000 ekin = 2.48507699437185 | erot = 2.03226369059615 | epot = -22.1483465792771 | etot = -17.6310058943091 +568000 ekin = 2.44600711349212 | erot = 2.16818780091151 | epot = -22.1715613145415 | etot = -17.5573664001379 +569000 ekin = 2.41496567776295 | erot = 2.08307839560002 | epot = -22.1893617136985 | etot = -17.6913176403356 +570000 ekin = 2.31032400356052 | erot = 1.94654984481954 | epot = -22.1972672153819 | etot = -17.9403933670018 +571000 ekin = 2.34174388046968 | erot = 1.90380560996229 | epot = -22.2024778466829 | etot = -17.9569283562509 +572000 ekin = 2.3161224267259 | erot = 2.32477215739614 | epot = -22.1972617700694 | etot = -17.5563671859474 +573000 ekin = 2.33747992651635 | erot = 2.05308190482657 | epot = -22.1742687527247 | etot = -17.7837069213818 +574000 ekin = 2.25296248727395 | erot = 2.15192604028184 | epot = -22.1539412991551 | etot = -17.7490527715993 +575000 ekin = 2.39237411767891 | erot = 2.08020391847446 | epot = -22.1262092875419 | etot = -17.6536312513885 +576000 ekin = 2.39920884793466 | erot = 2.19930885642795 | epot = -22.0840646582165 | etot = -17.4855469538539 +577000 ekin = 2.32808205752383 | erot = 1.94197958979008 | epot = -22.0344723562009 | etot = -17.764410708887 +578000 ekin = 2.17468587063572 | erot = 1.9246103716915 | epot = -21.974741428262 | etot = -17.8754451859348 +579000 ekin = 2.11583896079231 | erot = 1.92936420584513 | epot = -21.9045494517252 | etot = -17.8593462850878 +580000 ekin = 1.98384148142142 | erot = 1.90081955947736 | epot = -21.8148954466249 | etot = -17.9302344057261 +581000 ekin = 1.94016412525864 | erot = 1.93233669573735 | epot = -21.7165439683881 | etot = -17.8440431473921 +582000 ekin = 1.86102518896638 | erot = 1.7934107867181 | epot = -21.6380365856677 | etot = -17.9836006099832 +583000 ekin = 1.68386990762816 | erot = 1.83679042288086 | epot = -21.5992064668102 | etot = -18.0785461363011 +584000 ekin = 1.67261412505274 | erot = 1.65634612158733 | epot = -21.5952053447533 | etot = -18.2662450981132 +585000 ekin = 1.73992925735466 | erot = 1.83366430721896 | epot = -21.6327697441748 | etot = -18.0591761796012 +586000 ekin = 1.7466125540919 | erot = 1.71213201580467 | epot = -21.7000609183771 | etot = -18.2413163484806 +587000 ekin = 1.71710189718411 | erot = 1.97098182988275 | epot = -21.768357454318 | etot = -18.0802737272511 +588000 ekin = 1.86544089524886 | erot = 1.85386980490182 | epot = -21.842568384803 | etot = -18.1232576846523 +589000 ekin = 1.85071717322235 | erot = 1.97068115142872 | epot = -21.9095983694565 | etot = -18.0882000448054 +590000 ekin = 1.83374905828512 | erot = 1.81484654719675 | epot = -21.9582171568561 | etot = -18.3096215513742 +591000 ekin = 1.81469352641546 | erot = 1.99878899767018 | epot = -21.9200659973695 | etot = -18.1065834732838 +592000 ekin = 1.71363100839119 | erot = 2.12573581394757 | epot = -21.9592135376035 | etot = -18.1198467152647 +593000 ekin = 1.72614766500652 | erot = 2.17937588775782 | epot = -22.066408920808 | etot = -18.1608853680437 +594000 ekin = 1.75427689765148 | erot = 1.98826780368093 | epot = -22.097697548866 | etot = -18.3551528475336 +595000 ekin = 1.85406358952635 | erot = 2.20206199980441 | epot = -22.122617669042 | etot = -18.0664920797113 +596000 ekin = 1.84670119316226 | erot = 2.33908153853192 | epot = -22.155983122642 | etot = -17.9702003909479 +597000 ekin = 1.81732138775553 | erot = 2.40005576098704 | epot = -22.1594075236566 | etot = -17.9420303749141 +598000 ekin = 1.86775439707713 | erot = 2.55301581891919 | epot = -22.1595993961167 | etot = -17.7388291801204 +599000 ekin = 1.91773913278386 | erot = 2.67167362163655 | epot = -22.1710888467293 | etot = -17.5816760923089 +600000 ekin = 1.98736665658457 | erot = 2.80063355631871 | epot = -22.2102053911855 | etot = -17.4222051782822 +601000 ekin = 1.90702337725137 | erot = 2.83446711181393 | epot = -22.2420925338084 | etot = -17.5006020447431 +602000 ekin = 1.94976963379135 | erot = 2.90342633891923 | epot = -22.2734691619213 | etot = -17.4202731892107 +603000 ekin = 1.96641425291137 | erot = 2.66529933433871 | epot = -22.2825393460707 | etot = -17.6508257588206 +604000 ekin = 1.91858852447186 | erot = 2.76080776072307 | epot = -22.2678256349419 | etot = -17.5884293497469 +605000 ekin = 1.97193019282266 | erot = 2.54727948628818 | epot = -22.2112173532516 | etot = -17.6920076741407 +606000 ekin = 2.03197193648811 | erot = 2.19902614177691 | epot = -22.116454437631 | etot = -17.885456359366 +607000 ekin = 2.05105280435577 | erot = 2.16675765880345 | epot = -21.9774053858555 | etot = -17.7595949226963 +608000 ekin = 2.17944443921827 | erot = 2.13131743184003 | epot = -21.8153209903606 | etot = -17.5045591193023 +609000 ekin = 2.16101479212578 | erot = 2.06129841109606 | epot = -21.6707988831026 | etot = -17.4484856798808 +610000 ekin = 2.19385705617112 | erot = 2.02131249667451 | epot = -21.5477012163144 | etot = -17.3325316634687 +611000 ekin = 2.19942394637442 | erot = 2.20280786133642 | epot = -21.4384008683113 | etot = -17.0361690606005 +612000 ekin = 2.23163662761472 | erot = 2.17565235563951 | epot = -21.3497883530462 | etot = -16.942499369792 +613000 ekin = 2.34183365034038 | erot = 1.89422502415539 | epot = -21.3091832789111 | etot = -17.0731246044153 +614000 ekin = 2.41074949980773 | erot = 1.66581051947236 | epot = -21.3121685225924 | etot = -17.2356085033123 +615000 ekin = 2.45538962657627 | erot = 1.67175711569401 | epot = -21.3797539205107 | etot = -17.2526071782405 +616000 ekin = 2.54665272757666 | erot = 1.63332091588084 | epot = -21.4744887763243 | etot = -17.2945151328668 +617000 ekin = 2.69386292022066 | erot = 1.67560230924521 | epot = -21.588417959513 | etot = -17.2189527300471 +618000 ekin = 2.87435666564135 | erot = 1.80165459029565 | epot = -21.7048752429668 | etot = -17.0288639870299 +619000 ekin = 3.06032720665911 | erot = 1.65093186491292 | epot = -21.8125402008949 | etot = -17.1012811293228 +620000 ekin = 3.05516944552979 | erot = 1.78567665314242 | epot = -21.9362157730259 | etot = -17.0953696743537 +621000 ekin = 3.19482877288267 | erot = 1.85444292415912 | epot = -22.0590109842187 | etot = -17.0097392871769 +622000 ekin = 3.19833270893114 | erot = 1.64252462622231 | epot = -22.1304552689747 | etot = -17.2895979338213 +623000 ekin = 3.29734758995184 | erot = 1.69707189360923 | epot = -22.1701112545656 | etot = -17.1756917710046 +624000 ekin = 3.37713404636403 | erot = 1.61937249977477 | epot = -22.1901329861865 | etot = -17.1936264400477 +625000 ekin = 3.38380934462709 | erot = 1.549172062804 | epot = -22.1890416607103 | etot = -17.2560602532792 +626000 ekin = 3.32638739446791 | erot = 1.56722148293845 | epot = -22.1785220524129 | etot = -17.2849131750065 +627000 ekin = 3.31569249720213 | erot = 1.71066467192283 | epot = -22.1423640777851 | etot = -17.1160069086602 +628000 ekin = 3.16697776454369 | erot = 1.85806977204786 | epot = -22.011252047656 | etot = -16.9862045110645 +629000 ekin = 2.99094278818936 | erot = 1.8634654411134 | epot = -21.934673140983 | etot = -17.0802649116802 +630000 ekin = 2.90556071918741 | erot = 2.0693130310465 | epot = -21.9350908515797 | etot = -16.9602171013458 +631000 ekin = 2.7996958294494 | erot = 2.05621242567347 | epot = -21.8486045729716 | etot = -16.9926963178487 +632000 ekin = 2.67147709831681 | erot = 2.03262561421969 | epot = -21.7549691244759 | etot = -17.0508664119394 +633000 ekin = 2.65536759972765 | erot = 2.03400136625159 | epot = -21.679933200058 | etot = -16.9905642340788 +634000 ekin = 2.60619207671916 | erot = 2.13546718822646 | epot = -21.6154557479587 | etot = -16.873796483013 +635000 ekin = 2.50701558019073 | erot = 1.74758901075266 | epot = -21.5543249117143 | etot = -17.2997203207709 +636000 ekin = 2.39745600323015 | erot = 1.85247540266627 | epot = -21.5255594300375 | etot = -17.275628024141 +637000 ekin = 2.41790008828863 | erot = 1.89421557823657 | epot = -21.5250233017188 | etot = -17.2129076351937 +638000 ekin = 2.47578971863411 | erot = 2.36571418053383 | epot = -21.5337545659548 | etot = -16.6922506667869 +639000 ekin = 2.35660046082987 | erot = 2.51353605837974 | epot = -21.54109724209 | etot = -16.6709607228804 +640000 ekin = 2.45486082803945 | erot = 2.67800600845136 | epot = -21.55281452089 | etot = -16.4199476843992 +641000 ekin = 2.56928913237036 | erot = 2.42818013926169 | epot = -21.5744429168227 | etot = -16.5769736451907 +642000 ekin = 2.56519022418644 | erot = 2.50858602525862 | epot = -21.5829619563604 | etot = -16.5091857069153 +643000 ekin = 2.61438251477743 | erot = 2.14546404075503 | epot = -21.6040625493726 | etot = -16.8442159938401 +644000 ekin = 2.62186764966541 | erot = 2.14191076230808 | epot = -21.6253516870781 | etot = -16.8615732751046 +645000 ekin = 2.73445879103559 | erot = 2.35765807621328 | epot = -21.6468161631213 | etot = -16.5546992958725 +646000 ekin = 2.74844139127298 | erot = 2.17611353686154 | epot = -21.6394622686015 | etot = -16.714907340467 +647000 ekin = 2.81459539064476 | erot = 2.08632073152515 | epot = -21.6308966078173 | etot = -16.7299804856474 +648000 ekin = 2.8570092687102 | erot = 1.92946433308234 | epot = -21.6388376034712 | etot = -16.8523640016787 +649000 ekin = 2.83442652810374 | erot = 1.81043301746399 | epot = -21.6816093302461 | etot = -17.0367497846784 +650000 ekin = 2.82385635198152 | erot = 1.98060013201552 | epot = -21.7368430060007 | etot = -16.9323865220037 +651000 ekin = 2.9288560289155 | erot = 2.12442721936488 | epot = -21.817286677495 | etot = -16.7640034292146 +652000 ekin = 2.93013307398376 | erot = 2.27578127027579 | epot = -21.8890408405104 | etot = -16.6831264962509 +653000 ekin = 3.0473689812555 | erot = 2.16776847613752 | epot = -21.9486345968612 | etot = -16.7334971394682 +654000 ekin = 2.95795730372489 | erot = 2.21678381714661 | epot = -22.0001869032544 | etot = -16.8254457823829 +655000 ekin = 3.02540562074013 | erot = 2.13692279145244 | epot = -22.0213788097185 | etot = -16.8590503975259 +656000 ekin = 2.93581362686791 | erot = 2.18988187130923 | epot = -22.010975719743 | etot = -16.8852802215659 +657000 ekin = 2.76805340651513 | erot = 2.32463835532636 | epot = -21.9890816986891 | etot = -16.8963899368476 +658000 ekin = 2.72010078264214 | erot = 2.42170769009723 | epot = -21.9346454326183 | etot = -16.792836959879 +659000 ekin = 2.56993867397727 | erot = 2.56748186419784 | epot = -21.8575737943231 | etot = -16.7201532561479 +660000 ekin = 2.47973868672826 | erot = 2.40259679627709 | epot = -21.779567237114 | etot = -16.8972317541087 +661000 ekin = 2.45373542595665 | erot = 2.39904349056725 | epot = -21.7176497643048 | etot = -16.8648708477809 +662000 ekin = 2.31664057269232 | erot = 2.35054704143566 | epot = -21.6537121043302 | etot = -16.9865244902022 +663000 ekin = 2.2406453295341 | erot = 2.17910127912756 | epot = -21.6391536375407 | etot = -17.2194070288791 +664000 ekin = 2.20916362864351 | erot = 2.06262569311492 | epot = -21.6851863902018 | etot = -17.4133970684433 +665000 ekin = 2.13954972476583 | erot = 2.25756057575129 | epot = -21.7455075936899 | etot = -17.3483972931728 +666000 ekin = 2.08532103984046 | erot = 2.53235015645651 | epot = -21.830648816515 | etot = -17.2129776202181 +667000 ekin = 2.0743446863546 | erot = 2.583160243362 | epot = -21.9388099470212 | etot = -17.2813050173046 +668000 ekin = 2.14972707351084 | erot = 2.44036539013565 | epot = -22.0333424314709 | etot = -17.4432499678244 +669000 ekin = 2.14867112158615 | erot = 2.43281409131061 | epot = -22.1304448026363 | etot = -17.5489595897395 +670000 ekin = 2.23890403189199 | erot = 2.5864824921452 | epot = -22.2056814205452 | etot = -17.380294896508 +671000 ekin = 2.31625622499922 | erot = 2.6933385117182 | epot = -22.2796620621828 | etot = -17.2700673254654 +672000 ekin = 2.44586153940035 | erot = 2.5664628061703 | epot = -22.3586952144321 | etot = -17.3463708688615 +673000 ekin = 2.54481735055596 | erot = 2.75556593856597 | epot = -22.4593396425668 | etot = -17.1589563534449 +674000 ekin = 2.71391625159844 | erot = 2.65543084253566 | epot = -22.5584890476539 | etot = -17.1891419535198 +675000 ekin = 2.90764129270645 | erot = 2.2381977509452 | epot = -22.61801770165 | etot = -17.4721786579984 +676000 ekin = 2.92265152568027 | erot = 2.01907422039333 | epot = -22.6419153633297 | etot = -17.7001896172561 +677000 ekin = 2.98331588051324 | erot = 1.94365767388418 | epot = -22.6354363273703 | etot = -17.7084627729728 +678000 ekin = 3.09770353325625 | erot = 1.78984747588675 | epot = -22.5937189533549 | etot = -17.7061679442119 +679000 ekin = 3.25432444248473 | erot = 1.88443631033203 | epot = -22.5317841359598 | etot = -17.393023383143 +680000 ekin = 3.22961887078889 | erot = 1.69909805720003 | epot = -22.4630708250237 | etot = -17.5343538970348 +681000 ekin = 3.29793543712244 | erot = 1.73422658308639 | epot = -22.3946434176701 | etot = -17.3624813974613 +682000 ekin = 3.24199079106598 | erot = 1.59692198561525 | epot = -22.3029193266289 | etot = -17.4640065499476 +683000 ekin = 3.25371946999921 | erot = 1.72202050023483 | epot = -22.1991489993634 | etot = -17.2234090291294 +684000 ekin = 3.19052733109175 | erot = 1.6662268117249 | epot = -22.0655070121609 | etot = -17.2087528693442 +685000 ekin = 3.1235177982566 | erot = 1.51735754830955 | epot = -21.9148242457862 | etot = -17.2739488992201 +686000 ekin = 3.07326489888686 | erot = 1.46555591350557 | epot = -21.7573475582033 | etot = -17.2185267458109 +687000 ekin = 3.06926781943163 | erot = 1.15712044634924 | epot = -21.5962819403317 | etot = -17.3698936745508 +688000 ekin = 2.87390652865996 | erot = 1.40331203652357 | epot = -21.4336822001942 | etot = -17.1564636350106 +689000 ekin = 2.69554492827573 | erot = 1.45829074533159 | epot = -21.2672855389607 | etot = -17.1134498653534 +690000 ekin = 2.61061423011931 | erot = 1.36248966419121 | epot = -21.1045284460287 | etot = -17.1314245517182 +691000 ekin = 2.53848955712385 | erot = 1.51295281726522 | epot = -20.9662406736505 | etot = -16.9147982992614 +692000 ekin = 2.46230747660104 | erot = 1.79517490024313 | epot = -20.8267179895323 | etot = -16.5692356126881 +693000 ekin = 2.33092902932381 | erot = 1.95693255705532 | epot = -20.7214634762692 | etot = -16.4336018898901 +694000 ekin = 2.20499278049206 | erot = 2.26852927145262 | epot = -20.6632308881514 | etot = -16.1897088362067 +695000 ekin = 2.03014457111484 | erot = 2.21386820279707 | epot = -20.6164786812678 | etot = -16.3724659073559 +696000 ekin = 1.90099616141388 | erot = 2.51034651058703 | epot = -20.5979238575911 | etot = -16.1865811855902 +697000 ekin = 1.85444991610563 | erot = 2.53777912909074 | epot = -20.6115349149636 | etot = -16.2193058697672 +698000 ekin = 1.74517859956197 | erot = 2.72238224145333 | epot = -20.6303436251982 | etot = -16.1627827841829 +699000 ekin = 1.75168130890703 | erot = 2.85503588879915 | epot = -20.6320585257891 | etot = -16.0253413280829 +700000 ekin = 1.64369199910964 | erot = 2.34560591480475 | epot = -20.6475139469298 | etot = -16.6582160330154 +701000 ekin = 1.68132533789953 | erot = 2.43909304651544 | epot = -20.6859109282928 | etot = -16.5654925438779 +702000 ekin = 1.70386840970075 | erot = 2.35102704448845 | epot = -20.7376959872522 | etot = -16.6828005330631 +703000 ekin = 1.80305935509228 | erot = 2.30693909538425 | epot = -20.8251011762126 | etot = -16.7151027257361 +704000 ekin = 1.85427679013265 | erot = 2.26509125077347 | epot = -20.9059280513961 | etot = -16.78656001049 +705000 ekin = 1.8833584698334 | erot = 2.19214658824627 | epot = -20.9954367870658 | etot = -16.9199317289861 +706000 ekin = 1.87670234052976 | erot = 2.28719516539754 | epot = -21.0193227576681 | etot = -16.8554252517408 +707000 ekin = 1.93293497142042 | erot = 2.38330202769359 | epot = -21.0638890738314 | etot = -16.7476520747174 +708000 ekin = 2.09065153727169 | erot = 2.35104864418212 | epot = -21.2227908262266 | etot = -16.7810906447728 +709000 ekin = 2.20425730862695 | erot = 2.60124565008625 | epot = -21.3749368892931 | etot = -16.5694339305799 +710000 ekin = 2.15847586521615 | erot = 2.78837422905166 | epot = -21.4537558932195 | etot = -16.5069057989517 +711000 ekin = 2.14738567610619 | erot = 2.55565446850146 | epot = -21.4922752305122 | etot = -16.7892350859046 +712000 ekin = 2.21832534546365 | erot = 2.28378233297843 | epot = -21.5070148685005 | etot = -17.0049071900584 +713000 ekin = 2.23341186047097 | erot = 2.34500428198343 | epot = -21.5008699398633 | etot = -16.9224537974089 +714000 ekin = 2.33230836039941 | erot = 2.19479871425173 | epot = -21.483901980654 | etot = -16.9567949060029 +715000 ekin = 2.33030820573716 | erot = 2.17965051754574 | epot = -21.4553142973933 | etot = -16.9453555741104 +716000 ekin = 2.36748822469763 | erot = 2.35438142347179 | epot = -21.4335845554589 | etot = -16.7117149072895 +717000 ekin = 2.42589072360727 | erot = 2.26035712234886 | epot = -21.4376774007488 | etot = -16.7514295547927 +718000 ekin = 2.38255620505563 | erot = 2.6280597207598 | epot = -21.470981433119 | etot = -16.4603655073036 +719000 ekin = 2.43160380446145 | erot = 2.63972746655475 | epot = -21.49717661689 | etot = -16.4258453458738 +720000 ekin = 2.33769336712164 | erot = 2.55371461534663 | epot = -21.5394919555784 | etot = -16.6480839731101 +721000 ekin = 2.28846155322213 | erot = 2.63462733239702 | epot = -21.618461815108 | etot = -16.6953729294888 +722000 ekin = 2.26257994641476 | erot = 2.84783969674527 | epot = -21.694550270764 | etot = -16.584130627604 +723000 ekin = 2.23304720962004 | erot = 3.06611659822312 | epot = -21.7528202353858 | etot = -16.4536564275427 +724000 ekin = 2.12684507278307 | erot = 2.78432312637068 | epot = -21.7751025516959 | etot = -16.8639343525421 +725000 ekin = 2.06612304118994 | erot = 2.66570087221037 | epot = -21.7772349484671 | etot = -17.0454110350668 +726000 ekin = 2.06015720392015 | erot = 2.53002799423172 | epot = -21.7484309875634 | etot = -17.1582457894116 +727000 ekin = 1.94617710091839 | erot = 2.58809722642007 | epot = -21.6988659423112 | etot = -17.1645916149727 +728000 ekin = 1.79988680762438 | erot = 2.5979160195852 | epot = -21.6244191329758 | etot = -17.2266163057662 +729000 ekin = 1.88959231945985 | erot = 2.45182775661318 | epot = -21.5334662313019 | etot = -17.1920461552289 +730000 ekin = 1.96867512295179 | erot = 2.41054767101822 | epot = -21.4871507299637 | etot = -17.1079279359937 +731000 ekin = 2.04007066021541 | erot = 2.10968471949841 | epot = -21.5107250767904 | etot = -17.3609696970765 +732000 ekin = 2.15156634650388 | erot = 2.21445806294114 | epot = -21.5656945394481 | etot = -17.199670130003 +733000 ekin = 2.35654560078921 | erot = 2.09260206198333 | epot = -21.6365297457679 | etot = -17.1873820829953 +734000 ekin = 2.53299152923288 | erot = 2.37468932984165 | epot = -21.7439901596612 | etot = -16.8363093005867 +735000 ekin = 2.68562697475323 | erot = 2.64165595377583 | epot = -21.8172386752085 | etot = -16.4899557466795 +736000 ekin = 2.79874366040434 | erot = 2.3555672648488 | epot = -21.8745419467365 | etot = -16.7202310214834 +737000 ekin = 2.90595989296537 | erot = 2.41144452276502 | epot = -21.9257424852848 | etot = -16.6083380695544 +738000 ekin = 3.16854231512179 | erot = 2.16995374764134 | epot = -21.9707229821545 | etot = -16.6322269193913 +739000 ekin = 3.23623963268868 | erot = 2.03973592994104 | epot = -22.0157112429487 | etot = -16.739735680319 +740000 ekin = 3.39353868555153 | erot = 2.32580669984048 | epot = -22.0571350158431 | etot = -16.3377896304511 +741000 ekin = 3.45553760108212 | erot = 2.27352146353072 | epot = -22.0707608655516 | etot = -16.3417018009388 +742000 ekin = 3.39019064344739 | erot = 2.25908088551441 | epot = -22.0670611146383 | etot = -16.4177895856765 +743000 ekin = 3.24233276383811 | erot = 2.1839250645018 | epot = -22.0666014745823 | etot = -16.6403436462424 +744000 ekin = 3.20002114728613 | erot = 2.23309952366509 | epot = -22.0285391631713 | etot = -16.59541849222 +745000 ekin = 3.1415194326547 | erot = 2.14368723244866 | epot = -21.964386805698 | etot = -16.6791801405947 +746000 ekin = 3.13633701521512 | erot = 2.2360359398882 | epot = -21.8828728628744 | etot = -16.5104999077711 +747000 ekin = 3.07456220778475 | erot = 2.2658707938338 | epot = -21.7933333887777 | etot = -16.4529003871592 +748000 ekin = 2.89245092613039 | erot = 2.40124088279771 | epot = -21.7426214163831 | etot = -16.448929607455 +749000 ekin = 2.88984722840537 | erot = 2.04545464704744 | epot = -21.7486405812126 | etot = -16.8133387057598 +750000 ekin = 2.90690239667269 | erot = 2.16308193639867 | epot = -21.803785194241 | etot = -16.7338008611696 +751000 ekin = 2.91748713435769 | erot = 2.28652646733639 | epot = -21.8965044368835 | etot = -16.6924908351894 +752000 ekin = 2.973295314377 | erot = 2.21452942544181 | epot = -22.0108702587425 | etot = -16.8230455189237 +753000 ekin = 3.12120975435183 | erot = 2.07420726206789 | epot = -22.1751207133481 | etot = -16.9797036969284 +754000 ekin = 3.10943310281668 | erot = 2.2499210675043 | epot = -22.3612161837256 | etot = -17.0018620134046 +755000 ekin = 3.18094546468904 | erot = 2.11033610484431 | epot = -22.5317563093702 | etot = -17.2404747398369 +756000 ekin = 3.21064051440287 | erot = 2.28479126381456 | epot = -22.6718534245704 | etot = -17.176421646353 +757000 ekin = 3.22246886753978 | erot = 2.44968123087538 | epot = -22.7886247543805 | etot = -17.1164746559654 +758000 ekin = 3.20698410892089 | erot = 2.5094846891231 | epot = -22.8454442004672 | etot = -17.1289754024233 +759000 ekin = 3.2123470068763 | erot = 3.12016624161149 | epot = -22.820120520579 | etot = -16.4876072720912 +760000 ekin = 3.27823245967404 | erot = 2.84290665242014 | epot = -22.678395409203 | etot = -16.5572562971088 +761000 ekin = 3.12453460408373 | erot = 2.62184906422468 | epot = -22.4382001072282 | etot = -16.6918164389198 +762000 ekin = 3.00311895367862 | erot = 2.41644056781974 | epot = -22.1533696227421 | etot = -16.7338101012437 +763000 ekin = 2.78638584214058 | erot = 2.3278167244759 | epot = -21.8612278496175 | etot = -16.747025283001 +764000 ekin = 2.62767890060486 | erot = 2.17189942716293 | epot = -21.5731775254892 | etot = -16.7735991977215 +765000 ekin = 2.51344272364347 | erot = 2.10908907015962 | epot = -21.3425441704373 | etot = -16.7200123766342 +766000 ekin = 2.44393199306001 | erot = 2.31186162861045 | epot = -21.1564464031685 | etot = -16.400652781498 +767000 ekin = 2.31911160677134 | erot = 2.18314082130427 | epot = -20.9627169920037 | etot = -16.460464563928 +768000 ekin = 2.13701069286725 | erot = 2.40318509200869 | epot = -20.8058909702443 | etot = -16.2656951853684 +769000 ekin = 2.10500025579023 | erot = 2.63894895441484 | epot = -20.8353130509949 | etot = -16.0913638407899 +770000 ekin = 2.12136471147768 | erot = 2.65544587845489 | epot = -20.9284031482495 | etot = -16.1515925583169 +771000 ekin = 2.13543144639037 | erot = 2.60537105377022 | epot = -21.0328875238179 | etot = -16.2920850236573 +772000 ekin = 2.24162906957233 | erot = 2.74417889300668 | epot = -21.1929928408453 | etot = -16.2071848782663 +773000 ekin = 2.33155635751522 | erot = 2.6544507323086 | epot = -21.3698964155412 | etot = -16.3838893257173 +774000 ekin = 2.48263962766135 | erot = 2.8220912557924 | epot = -21.5457273132849 | etot = -16.2409964298311 +775000 ekin = 2.54636977687259 | erot = 2.8805310925612 | epot = -21.7219905564994 | etot = -16.2950896870656 +776000 ekin = 2.69100265053998 | erot = 2.71778929652937 | epot = -21.8782095094712 | etot = -16.4694175624019 +777000 ekin = 2.78238726098687 | erot = 2.72823230983043 | epot = -21.9911064717658 | etot = -16.4804869009485 +778000 ekin = 2.78617187411065 | erot = 2.8281579045973 | epot = -22.0683537375471 | etot = -16.4540239588392 +779000 ekin = 2.84892593421593 | erot = 3.03438887674951 | epot = -22.1034747648818 | etot = -16.2201599539164 +780000 ekin = 2.88441601841625 | erot = 3.24511918270346 | epot = -22.0479241425115 | etot = -15.9183889413918 +781000 ekin = 2.79226579266258 | erot = 3.2154845993887 | epot = -21.8915863093268 | etot = -15.8838359172756 +782000 ekin = 2.68974173738947 | erot = 3.17926967086066 | epot = -21.6363560975055 | etot = -15.7673446892554 +783000 ekin = 2.79024932263256 | erot = 2.97774512624287 | epot = -21.2767108150315 | etot = -15.508716366156 +784000 ekin = 2.86449981533265 | erot = 2.69172267164048 | epot = -21.0080507326029 | etot = -15.4518282456298 +785000 ekin = 2.80952796629514 | erot = 2.46781875930137 | epot = -20.8778745868634 | etot = -15.6005278612669 +786000 ekin = 2.68208018815612 | erot = 2.29793991145938 | epot = -20.7982787985711 | etot = -15.8182586989556 +787000 ekin = 2.56813961255804 | erot = 2.41937763036865 | epot = -20.6982631250973 | etot = -15.7107458821706 +788000 ekin = 2.4885142786824 | erot = 2.49924394096823 | epot = -20.6407407229647 | etot = -15.6529825033141 +789000 ekin = 2.3498294671688 | erot = 2.56420624411944 | epot = -20.6454036959724 | etot = -15.7313679846842 +790000 ekin = 2.27171119767482 | erot = 2.49951341291571 | epot = -20.6777685520556 | etot = -15.9065439414651 +791000 ekin = 2.21794673443476 | erot = 2.30373156167342 | epot = -20.7335879448548 | etot = -16.2119096487466 +792000 ekin = 2.11119869207262 | erot = 2.39386074874952 | epot = -20.8097229220293 | etot = -16.3046634812072 +793000 ekin = 2.09149862321906 | erot = 2.33936906711444 | epot = -20.8989593305935 | etot = -16.46809164026 +794000 ekin = 2.07514167963969 | erot = 2.18864817793776 | epot = -21.0024824072391 | etot = -16.7386925496616 +795000 ekin = 2.04599756417535 | erot = 1.93255592397763 | epot = -21.1171979822075 | etot = -17.1386444940546 +796000 ekin = 2.0560011436673 | erot = 2.03200387694222 | epot = -21.2502268612632 | etot = -17.1622218406537 +797000 ekin = 2.02544049585112 | erot = 2.05143967820578 | epot = -21.378370482143 | etot = -17.3014903080861 +798000 ekin = 2.10531554228559 | erot = 1.92029368041684 | epot = -21.4968277215556 | etot = -17.4712184988532 +799000 ekin = 2.1606478877389 | erot = 1.68829576105986 | epot = -21.5739657591762 | etot = -17.7250221103775 +800000 ekin = 2.21578954821239 | erot = 1.79594742030852 | epot = -21.6039560547364 | etot = -17.5922190862155 +801000 ekin = 2.22681551829037 | erot = 1.74309621460745 | epot = -21.6419326028336 | etot = -17.6720208699357 +802000 ekin = 2.43626565180412 | erot = 1.8592236853584 | epot = -21.6656085836152 | etot = -17.3701192464527 +803000 ekin = 2.50783665003003 | erot = 1.58815243555118 | epot = -21.7145730789025 | etot = -17.6185839933213 +804000 ekin = 2.54745667479286 | erot = 1.78752251126699 | epot = -21.8111449940664 | etot = -17.4761658080066 +805000 ekin = 2.80080657856368 | erot = 2.23795086847339 | epot = -21.9683564899642 | etot = -16.9295990429271 +806000 ekin = 3.00571166515339 | erot = 2.5677199981865 | epot = -22.1621480951751 | etot = -16.5887164318352 +807000 ekin = 3.08052739942195 | erot = 2.70802004693301 | epot = -22.38170110091 | etot = -16.593153654555 +808000 ekin = 3.09356150914435 | erot = 2.92145006465354 | epot = -22.5983854951448 | etot = -16.5833739213469 +809000 ekin = 3.13660538877266 | erot = 2.76580118315201 | epot = -22.789892142321 | etot = -16.8874855703963 +810000 ekin = 3.19670438612171 | erot = 3.06033288356123 | epot = -22.9235249464186 | etot = -16.6664876767356 +811000 ekin = 3.24358248709609 | erot = 2.75433145479029 | epot = -22.9913244588516 | etot = -16.9934105169653 +812000 ekin = 3.15387712947307 | erot = 2.67472079387977 | epot = -22.995833823727 | etot = -17.1672359003741 +813000 ekin = 2.94730683854471 | erot = 2.78448217630015 | epot = -22.9500139539581 | etot = -17.2182249391133 +814000 ekin = 2.84152372531229 | erot = 2.94333861884889 | epot = -22.886106332815 | etot = -17.1012439886538 +815000 ekin = 2.76239406868071 | erot = 3.20738232683527 | epot = -22.8152543629747 | etot = -16.8454779674587 +816000 ekin = 2.59996655001222 | erot = 2.95415715753922 | epot = -22.7323176380797 | etot = -17.1781939305283 +817000 ekin = 2.5056850969174 | erot = 2.56873279594443 | epot = -22.6565557161091 | etot = -17.5821378232473 +818000 ekin = 2.36879357411276 | erot = 2.62740710803679 | epot = -22.5771576372442 | etot = -17.5809569550947 +819000 ekin = 2.2213715355314 | erot = 2.20921666744159 | epot = -22.5063000644072 | etot = -18.0757118614342 +820000 ekin = 2.15352101503093 | erot = 2.22634472649342 | epot = -22.4644595926824 | etot = -18.0845938511581 +821000 ekin = 2.02682142410431 | erot = 2.27918504666614 | epot = -22.4285107655757 | etot = -18.1225042948052 +822000 ekin = 1.96590621976957 | erot = 2.11933585708345 | epot = -22.3893132044858 | etot = -18.3040711276327 +823000 ekin = 1.87390236475586 | erot = 2.4383392862657 | epot = -22.3766834300092 | etot = -18.0644417789876 +824000 ekin = 1.76511965451641 | erot = 2.08632973064822 | epot = -22.3846955708834 | etot = -18.5332461857187 +825000 ekin = 1.72275906923827 | erot = 2.05491870773449 | epot = -22.4158544093968 | etot = -18.638176632424 +826000 ekin = 1.6542317303061 | erot = 1.9011808359787 | epot = -22.4865285736257 | etot = -18.9311160073409 +827000 ekin = 1.62203877403882 | erot = 2.11543908972364 | epot = -22.5672947980682 | etot = -18.8298169343057 +828000 ekin = 1.50840521352541 | erot = 1.94184045090041 | epot = -22.6360835929013 | etot = -19.1858379284755 +829000 ekin = 1.53133011832232 | erot = 2.23719923781426 | epot = -22.6642383844121 | etot = -18.8957090282755 +830000 ekin = 1.57674105329983 | erot = 2.32835034572891 | epot = -22.6990636526541 | etot = -18.7939722536254 +831000 ekin = 1.66163281968 | erot = 2.45366313846767 | epot = -22.7282270920055 | etot = -18.6129311338578 +832000 ekin = 1.61575752897166 | erot = 2.36469513945105 | epot = -22.7314805576168 | etot = -18.7510278891941 +833000 ekin = 1.5748462373096 | erot = 2.43716147593346 | epot = -22.7310267178688 | etot = -18.7190190046258 +834000 ekin = 1.61211592879595 | erot = 2.27369578072793 | epot = -22.723107314969 | etot = -18.8372956054451 +835000 ekin = 1.71255063217308 | erot = 2.25145179685536 | epot = -22.7213723561555 | etot = -18.757369927127 +836000 ekin = 1.66410080946976 | erot = 2.36287362112711 | epot = -22.7106963960627 | etot = -18.6837219654658 +837000 ekin = 1.55393537342694 | erot = 2.19682771054845 | epot = -22.7054421830654 | etot = -18.95467909909 +838000 ekin = 1.55395449542858 | erot = 1.97831033841727 | epot = -22.6952408411607 | etot = -19.1629760073149 +839000 ekin = 1.56966734032696 | erot = 1.54356794703242 | epot = -22.6819663107371 | etot = -19.5687310233777 +840000 ekin = 1.67828545417323 | erot = 1.72274710399372 | epot = -22.6537987135736 | etot = -19.2527661554066 +841000 ekin = 1.70756024783427 | erot = 1.86878110711764 | epot = -22.6201854793162 | etot = -19.0438441243643 +842000 ekin = 1.65445531752109 | erot = 1.98969497305258 | epot = -22.583445805341 | etot = -18.9392955147673 +843000 ekin = 1.61813041031379 | erot = 1.94297358984934 | epot = -22.5343209800153 | etot = -18.9732169798522 +844000 ekin = 1.66559589059779 | erot = 2.07459583566505 | epot = -22.4909419629538 | etot = -18.7507502366909 +845000 ekin = 1.67372319184744 | erot = 2.01531047458982 | epot = -22.4486472588292 | etot = -18.759613592392 +846000 ekin = 1.76456308419019 | erot = 2.04286196110417 | epot = -22.3907655586718 | etot = -18.5833405133775 +847000 ekin = 1.68474528716594 | erot = 1.9506218354464 | epot = -22.3219698462716 | etot = -18.6866027236593 +848000 ekin = 1.7769208083991 | erot = 1.9490334388676 | epot = -22.2732219412012 | etot = -18.5472676939345 +849000 ekin = 1.80865478838392 | erot = 1.92750105953155 | epot = -22.254397724897 | etot = -18.5182418769815 +850000 ekin = 1.81902433575234 | erot = 1.83695743097834 | epot = -22.2895798743212 | etot = -18.6335981075905 +851000 ekin = 1.89190920982903 | erot = 1.99438142785482 | epot = -22.3706877386968 | etot = -18.484397101013 +852000 ekin = 1.85572644981354 | erot = 2.08333690914979 | epot = -22.4954803882742 | etot = -18.5564170293108 +853000 ekin = 1.96819950961999 | erot = 2.4652206393425 | epot = -22.6461768022226 | etot = -18.2127566532601 +854000 ekin = 1.99027367747301 | erot = 2.82405245762167 | epot = -22.8233134890242 | etot = -18.0089873539295 +855000 ekin = 2.02041206494319 | erot = 2.76127853932356 | epot = -22.971921387783 | etot = -18.1902307835163 +856000 ekin = 1.98428835568691 | erot = 2.89398807390395 | epot = -23.0688189336956 | etot = -18.1905425041048 +857000 ekin = 1.94437625728123 | erot = 2.75841683957984 | epot = -23.1174862513581 | etot = -18.4146931544971 +858000 ekin = 1.77145748342589 | erot = 2.97613159793736 | epot = -23.092564103994 | etot = -18.3449750226308 +859000 ekin = 1.75449757825296 | erot = 2.94820975918207 | epot = -23.0174946494386 | etot = -18.3147873120036 +860000 ekin = 1.69824130829505 | erot = 2.56619342881162 | epot = -22.913827752011 | etot = -18.6493930149043 +861000 ekin = 1.61723118354539 | erot = 2.60723394433469 | epot = -22.7817384645188 | etot = -18.5572733366387 +862000 ekin = 1.65016805240501 | erot = 2.58826826537521 | epot = -22.6306365080481 | etot = -18.3922001902679 +863000 ekin = 1.62167782718969 | erot = 2.32265511280165 | epot = -22.4833247924562 | etot = -18.5389918524648 +864000 ekin = 1.64443917201354 | erot = 2.41694169973122 | epot = -22.3437317075484 | etot = -18.2823508358037 +865000 ekin = 1.62323607055498 | erot = 2.42797649715591 | epot = -22.2339680949553 | etot = -18.1827555272444 +866000 ekin = 1.52330589260455 | erot = 2.43806006674714 | epot = -22.1297693883002 | etot = -18.1684034289485 +867000 ekin = 1.53921563765445 | erot = 2.563486299306 | epot = -22.0395837686773 | etot = -17.9368818317168 +868000 ekin = 1.51596999193292 | erot = 2.55716270739037 | epot = -21.9937420973996 | etot = -17.9206093980763 +869000 ekin = 1.59814692070021 | erot = 2.15771580624648 | epot = -21.9767818689251 | etot = -18.2209191419784 +870000 ekin = 1.62438751257453 | erot = 2.30366665730433 | epot = -22.0119463158297 | etot = -18.0838921459509 +871000 ekin = 1.64699232624016 | erot = 2.29504943911151 | epot = -22.0696451748842 | etot = -18.1276034095325 +872000 ekin = 1.74936107688413 | erot = 1.9965562018104 | epot = -22.1253859835196 | etot = -18.3794687048251 +873000 ekin = 1.81958663572737 | erot = 2.15311518593397 | epot = -22.1932828259374 | etot = -18.2205810042761 +874000 ekin = 1.81429910947078 | erot = 2.15191422066098 | epot = -22.2521915372879 | etot = -18.2859782071562 +875000 ekin = 1.92774125135583 | erot = 2.09841769816796 | epot = -22.2950199590261 | etot = -18.2688610095023 +876000 ekin = 2.05205383202971 | erot = 1.71112886964838 | epot = -22.3353847724815 | etot = -18.5722020708034 +877000 ekin = 2.00183605232511 | erot = 1.88466440539805 | epot = -22.3587375372386 | etot = -18.4722370795154 +878000 ekin = 1.96978247022157 | erot = 1.9449250442233 | epot = -22.3467650368076 | etot = -18.4320575223628 +879000 ekin = 1.89978467382709 | erot = 2.08488575038812 | epot = -22.3245187946411 | etot = -18.3398483704259 +880000 ekin = 1.79316389452797 | erot = 2.04472659118319 | epot = -22.302273163246 | etot = -18.4643826775348 +881000 ekin = 1.84166442688194 | erot = 1.91254711303943 | epot = -22.2610385402073 | etot = -18.5068270002859 +882000 ekin = 1.8408423266687 | erot = 1.89291352333735 | epot = -22.2058993058574 | etot = -18.4721434558513 +883000 ekin = 1.85228381568774 | erot = 2.04568547305987 | epot = -22.1462287912866 | etot = -18.248259502539 +884000 ekin = 1.74299718480553 | erot = 2.41541515351066 | epot = -22.0952302162198 | etot = -17.9368178779037 +885000 ekin = 1.70113701127997 | erot = 2.12494075622537 | epot = -22.062426804351 | etot = -18.2363490368456 +886000 ekin = 1.65197597470454 | erot = 2.40636683283032 | epot = -22.0395749533763 | etot = -17.9812321458414 +887000 ekin = 1.60780982778138 | erot = 2.52410870186223 | epot = -22.0426576240104 | etot = -17.9107390943668 +888000 ekin = 1.62736239761613 | erot = 2.54417200799014 | epot = -22.0837991546735 | etot = -17.9122647490673 +889000 ekin = 1.56260633740652 | erot = 2.93015784124605 | epot = -22.1644353768148 | etot = -17.6716711981622 +890000 ekin = 1.59045576749902 | erot = 2.98817840520079 | epot = -22.2639211219211 | etot = -17.6852869492213 +891000 ekin = 1.56285966088235 | erot = 3.45684679212867 | epot = -22.3811052217737 | etot = -17.3613987687627 +892000 ekin = 1.54330427837286 | erot = 3.72585516837654 | epot = -22.4833521640577 | etot = -17.2141927173083 +893000 ekin = 1.59146757295502 | erot = 3.57834579864882 | epot = -22.5732593414834 | etot = -17.4034459698796 +894000 ekin = 1.62137337506942 | erot = 3.47314499517383 | epot = -22.6375279090018 | etot = -17.5430095387586 +895000 ekin = 1.66705900653875 | erot = 3.49716948137661 | epot = -22.662497563479 | etot = -17.4982690755636 +896000 ekin = 1.55030206729663 | erot = 3.09080759429039 | epot = -22.6660259737766 | etot = -18.0249163121896 +897000 ekin = 1.59716300254363 | erot = 3.18847114591564 | epot = -22.6447094591962 | etot = -17.8590753107369 +898000 ekin = 1.63846223090733 | erot = 3.52423413884989 | epot = -22.574807009085 | etot = -17.4121106393278 +899000 ekin = 1.76043242630049 | erot = 3.57817463535837 | epot = -22.5017519688559 | etot = -17.163144907197 +900000 ekin = 1.79654660125389 | erot = 3.47500564830083 | epot = -22.4355321588433 | etot = -17.1639799092886 +901000 ekin = 1.90036826124628 | erot = 3.08289582473982 | epot = -22.3778122198785 | etot = -17.3945481338924 +902000 ekin = 1.86184581507154 | erot = 3.53323519892372 | epot = -22.3343178452086 | etot = -16.9392368312133 +903000 ekin = 1.82612532908577 | erot = 2.94106563490189 | epot = -22.2753946825534 | etot = -17.5082037185658 +904000 ekin = 1.83566294124649 | erot = 2.77276060856724 | epot = -22.2178118874787 | etot = -17.609388337665 +905000 ekin = 1.98760022520663 | erot = 2.39033190744944 | epot = -22.1879073477142 | etot = -17.8099752150581 +906000 ekin = 2.03479331668647 | erot = 2.3344228531767 | epot = -22.1683021524764 | etot = -17.7990859826132 +907000 ekin = 2.13854534244443 | erot = 2.49897360264341 | epot = -22.1329919803681 | etot = -17.4954730352803 +908000 ekin = 2.29292980719163 | erot = 2.19971547335618 | epot = -22.0946544988967 | etot = -17.6020092183489 +909000 ekin = 2.26088767533455 | erot = 2.08032511956132 | epot = -22.0656471637075 | etot = -17.7244343688116 +910000 ekin = 2.24374768454178 | erot = 2.05633395261294 | epot = -22.0263801495314 | etot = -17.7262985123767 +911000 ekin = 2.21169387792337 | erot = 2.07671300621837 | epot = -21.9687563877776 | etot = -17.6803495036359 +912000 ekin = 2.26342827869161 | erot = 2.19424965405253 | epot = -21.8985767358688 | etot = -17.4408988031247 +913000 ekin = 2.25810530261834 | erot = 2.15174616543858 | epot = -21.8202885496123 | etot = -17.4104370815554 +914000 ekin = 2.22041757979622 | erot = 2.11296431351484 | epot = -21.7659012518376 | etot = -17.4325193585265 +915000 ekin = 2.305853852629 | erot = 2.01195201885935 | epot = -21.7105872613034 | etot = -17.392781389815 +916000 ekin = 2.31746417556327 | erot = 2.26468835944155 | epot = -21.6446439232134 | etot = -17.0624913882086 +917000 ekin = 2.29083855376978 | erot = 2.35266040877599 | epot = -21.5981818982044 | etot = -16.9546829356586 +918000 ekin = 2.21948812241411 | erot = 2.67757709393344 | epot = -21.5768387043403 | etot = -16.6797734879928 +919000 ekin = 2.17502484144239 | erot = 2.50505023715529 | epot = -21.5962136981092 | etot = -16.9161386195115 +920000 ekin = 2.05225364762306 | erot = 2.28466235959607 | epot = -21.6248903594501 | etot = -17.287974352231 +921000 ekin = 1.95826631852647 | erot = 2.44785811644796 | epot = -21.6449866661346 | etot = -17.2388622311601 +922000 ekin = 1.8871341631229 | erot = 2.20407498665728 | epot = -21.6433309330804 | etot = -17.5521217833002 +923000 ekin = 1.85499144920616 | erot = 2.47959433101658 | epot = -21.6219980061721 | etot = -17.2874122259493 +924000 ekin = 1.82449923254666 | erot = 2.43607326145231 | epot = -21.5811225363952 | etot = -17.3205500423962 +925000 ekin = 1.75365416618008 | erot = 2.67043382132047 | epot = -21.5654424680592 | etot = -17.1413544805586 +926000 ekin = 1.82728938436798 | erot = 2.42568919453246 | epot = -21.5649010983419 | etot = -17.3119225194415 +927000 ekin = 1.71111907930132 | erot = 2.49634793928696 | epot = -21.5869585210727 | etot = -17.3794915024844 +928000 ekin = 1.64740049787453 | erot = 2.53788896245496 | epot = -21.6442370240126 | etot = -17.4589475636831 +929000 ekin = 1.68616483039842 | erot = 2.26272805894195 | epot = -21.7404415309293 | etot = -17.7915486415889 +930000 ekin = 1.8057977284304 | erot = 2.41185782525222 | epot = -21.8766034841673 | etot = -17.6589479304847 +931000 ekin = 1.84540351564131 | erot = 2.51429545093936 | epot = -22.0343594511133 | etot = -17.6746604845327 +932000 ekin = 1.91948716688521 | erot = 2.50789246144377 | epot = -22.2107200997812 | etot = -17.7833404714522 +933000 ekin = 2.08806765098505 | erot = 2.54053118824105 | epot = -22.3857648909732 | etot = -17.7571660517471 +934000 ekin = 2.15790983141932 | erot = 2.35997810661384 | epot = -22.5303312795937 | etot = -18.0124433415605 +935000 ekin = 2.25791486609556 | erot = 2.61090003818589 | epot = -22.6566492075146 | etot = -17.7878343032331 +936000 ekin = 2.2869444991169 | erot = 2.88785018878652 | epot = -22.7387712915836 | etot = -17.5639766036801 +937000 ekin = 2.2598536597864 | erot = 2.68904834283381 | epot = -22.7546509524987 | etot = -17.8057489498784 +938000 ekin = 2.28814448881807 | erot = 2.54450017128294 | epot = -22.6975117726393 | etot = -17.8648671125383 +939000 ekin = 2.22181328679759 | erot = 2.40773891474627 | epot = -22.5724060300531 | etot = -17.9428538285092 +940000 ekin = 2.19047318059934 | erot = 2.24413418480581 | epot = -22.3825999688773 | etot = -17.9479926034721 +941000 ekin = 1.97789684715541 | erot = 2.11351242298739 | epot = -22.1581596355232 | etot = -18.0667503653804 +942000 ekin = 1.82283426551466 | erot = 2.02814504753835 | epot = -21.924507961928 | etot = -18.073528648875 +943000 ekin = 1.77337816859221 | erot = 1.98390662003463 | epot = -21.7436762740981 | etot = -17.9863914854713 +944000 ekin = 1.74129354400305 | erot = 2.0257017281874 | epot = -21.6008012672991 | etot = -17.8338059951087 +945000 ekin = 1.72896560635761 | erot = 2.20997508037831 | epot = -21.5146553493683 | etot = -17.5757146626324 +946000 ekin = 1.90743436358219 | erot = 2.1370577421747 | epot = -21.4832307541302 | etot = -17.4387386483733 +947000 ekin = 2.02837986664296 | erot = 2.29971426385137 | epot = -21.4794165970972 | etot = -17.1513224666028 +948000 ekin = 2.03783072880889 | erot = 2.11465543087132 | epot = -21.4989322229724 | etot = -17.3464460632922 +949000 ekin = 2.16990164235423 | erot = 1.99168801462282 | epot = -21.5364977264078 | etot = -17.3749080694307 +950000 ekin = 2.24527818420086 | erot = 2.12106218398242 | epot = -21.6200851503178 | etot = -17.2537447821345 +951000 ekin = 2.3597779491216 | erot = 2.09437757436112 | epot = -21.7182967003277 | etot = -17.264141176845 +952000 ekin = 2.43036880894168 | erot = 2.60988991207291 | epot = -21.809899640086 | etot = -16.7696409190714 +953000 ekin = 2.58164820046362 | erot = 2.62403788420646 | epot = -21.9145443047519 | etot = -16.7088582200818 +954000 ekin = 2.67569984169079 | erot = 2.49812470218404 | epot = -21.9760951843484 | etot = -16.8022706404736 +955000 ekin = 2.87107117646036 | erot = 2.70877614839088 | epot = -22.0056490566724 | etot = -16.4258017318211 +956000 ekin = 3.09772559509693 | erot = 2.62503444551598 | epot = -21.9996173766588 | etot = -16.2768573360459 +957000 ekin = 3.06387016722013 | erot = 2.8302356311836 | epot = -21.9356950338747 | etot = -16.0415892354709 +958000 ekin = 3.15191228693313 | erot = 2.56018473190256 | epot = -21.7995256048421 | etot = -16.0874285860064 +959000 ekin = 3.17671440940348 | erot = 2.48421513931016 | epot = -21.6207768556515 | etot = -15.9598473069379 +960000 ekin = 3.01275155897339 | erot = 2.43167379369326 | epot = -21.4002125286164 | etot = -15.9557871759497 +961000 ekin = 2.94603084982365 | erot = 2.28503967366068 | epot = -21.1407696110672 | etot = -15.9096990875828 +962000 ekin = 2.87549986152936 | erot = 2.267647953911 | epot = -20.8628900961518 | etot = -15.7197422807115 +963000 ekin = 2.72736350188626 | erot = 2.02845193195215 | epot = -20.6025221949833 | etot = -15.8467067611448 +964000 ekin = 2.55766914748418 | erot = 1.90275324626823 | epot = -20.3671083670073 | etot = -15.9066859732549 +965000 ekin = 2.42945571607617 | erot = 1.87896821137786 | epot = -20.1665878867718 | etot = -15.8581639593178 +966000 ekin = 2.30432659917244 | erot = 2.05976948112514 | epot = -20.0345331150776 | etot = -15.67043703478 +967000 ekin = 2.19239153699628 | erot = 2.23712663138571 | epot = -19.9304749138275 | etot = -15.5009567454455 +968000 ekin = 2.12056467996883 | erot = 2.29258395929203 | epot = -19.8478936102002 | etot = -15.4347449709393 +969000 ekin = 2.03082359465494 | erot = 2.12561043987624 | epot = -19.8204193361233 | etot = -15.6639853015921 +970000 ekin = 2.06263818101753 | erot = 2.20772735706048 | epot = -19.8171007442084 | etot = -15.5467352061304 +971000 ekin = 2.07242738755742 | erot = 2.39359294752823 | epot = -19.8426078132443 | etot = -15.3765874781586 +972000 ekin = 2.13593664400378 | erot = 2.51621155234874 | epot = -19.8711039585162 | etot = -15.2189557621637 +973000 ekin = 2.19239588059205 | erot = 2.7181784623389 | epot = -19.8806125652289 | etot = -14.9700382222979 +974000 ekin = 2.08126353721197 | erot = 2.92742241693149 | epot = -19.8623774194061 | etot = -14.8536914652627 +975000 ekin = 2.01107833245546 | erot = 2.57768138393004 | epot = -19.8162471815015 | etot = -15.227487465116 +976000 ekin = 1.90089112618327 | erot = 2.56071712862275 | epot = -19.7674234084296 | etot = -15.3058151536236 +977000 ekin = 1.82747564686913 | erot = 2.56117528028768 | epot = -19.6916974382103 | etot = -15.3030465110535 +978000 ekin = 1.81823178972961 | erot = 2.21507357950853 | epot = -19.6525909549582 | etot = -15.61928558572 +979000 ekin = 1.86020910008096 | erot = 2.09761460513785 | epot = -19.6622349612071 | etot = -15.7044112559883 +980000 ekin = 1.89813063132926 | erot = 1.86971657434364 | epot = -19.6793196081291 | etot = -15.9114724024562 +981000 ekin = 1.96055767456426 | erot = 1.80588067180873 | epot = -19.7616283768556 | etot = -15.9951900304826 +982000 ekin = 2.04211859099614 | erot = 2.00657086473459 | epot = -19.8926418366081 | etot = -15.8439523808774 +983000 ekin = 2.08434248544596 | erot = 2.13281702823352 | epot = -20.0190963786513 | etot = -15.8019368649718 +984000 ekin = 2.28263945352173 | erot = 2.30206381624253 | epot = -20.1817376775087 | etot = -15.5970344077445 +985000 ekin = 2.33165973691136 | erot = 2.36792674462211 | epot = -20.3496337869149 | etot = -15.6500473053814 +986000 ekin = 2.3684529633035 | erot = 2.40477790490969 | epot = -20.5172631957864 | etot = -15.7440323275732 +987000 ekin = 2.44660573334744 | erot = 2.6065659753273 | epot = -20.6827873919967 | etot = -15.6296156833219 +988000 ekin = 2.48779340096933 | erot = 2.57507657272567 | epot = -20.8472563124355 | etot = -15.7843863387405 +989000 ekin = 2.62562775055464 | erot = 2.78753506888642 | epot = -20.9917314563947 | etot = -15.5785686369537 +990000 ekin = 2.71356724749209 | erot = 3.06120975805148 | epot = -21.1004443459753 | etot = -15.3256673404317 +991000 ekin = 2.84485263345538 | erot = 3.42057995732924 | epot = -21.1508216928481 | etot = -14.8853891020635 +992000 ekin = 2.88616886571365 | erot = 3.47043505670966 | epot = -21.1491979980383 | etot = -14.792594075615 +993000 ekin = 2.86101706988292 | erot = 3.4017274067487 | epot = -21.1075232078294 | etot = -14.8447787311978 +994000 ekin = 2.90016396739777 | erot = 3.68400469179703 | epot = -21.0544509503875 | etot = -14.4702822911927 +995000 ekin = 2.84836922583208 | erot = 3.86724891436252 | epot = -20.9907241498287 | etot = -14.2751060096341 +996000 ekin = 2.87268648345994 | erot = 3.37952872488952 | epot = -20.9186469223171 | etot = -14.6664317139676 +997000 ekin = 2.84260788755105 | erot = 3.24170863045241 | epot = -20.8185896660925 | etot = -14.734273148089 +998000 ekin = 2.86644419268861 | erot = 3.30788437737345 | epot = -20.6892589093676 | etot = -14.5149303393055 +999000 ekin = 2.91762607565484 | erot = 3.19659159186089 | epot = -20.5404731144169 | etot = -14.4262554469012 +1000000 ekin = 2.92466509157894 | erot = 2.67428308534003 | epot = -20.3978646538617 | etot = -14.7989164769428 + 1000000 0.12998512 -1.3075422 0.032675661 -1.092075 0.0002012331 64000 +Loop time of 34.8089 on 1 procs for 1000000 steps with 16 atoms + +Performance: 24821.244 tau/day, 28728.292 timesteps/s +99.8% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 29.15 | 29.15 | 29.15 | 0.0 | 83.74 +Bond | 0.89192 | 0.89192 | 0.89192 | 0.0 | 2.56 +Neigh | 0.009135 | 0.009135 | 0.009135 | 0.0 | 0.03 +Comm | 0.3491 | 0.3491 | 0.3491 | 0.0 | 1.00 +Output | 0.15275 | 0.15275 | 0.15275 | 0.0 | 0.44 +Modify | 3.9719 | 3.9719 | 3.9719 | 0.0 | 11.41 +Other | | 0.2836 | | | 0.81 + +Nlocal: 16.0000 ave 16 max 16 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0.00000 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 107.000 ave 107 max 107 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 107 +Ave neighs/atom = 6.6875000 +Ave special neighs/atom = 3.7500000 +Neighbor list builds = 1000 +Dangerous builds = 0 + +write_data last_config.${number}.* nocoeff +write_data last_config.2.* nocoeff +System init for write_data ... +#write_restart last_config.${number}.* +Total wall time: 0:00:34 diff --git a/examples/PACKAGES/cgdna/examples/oxDNA2/duplex2/log.2Jul21.duplex2.g++.4 b/examples/PACKAGES/cgdna/examples/oxDNA2/duplex2/log.2Jul21.duplex2.g++.4 new file mode 100644 index 0000000000..037fb5273a --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/oxDNA2/duplex2/log.2Jul21.duplex2.g++.4 @@ -0,0 +1,1183 @@ +LAMMPS (2 Jul 2021) +variable number equal 2 +variable ofreq equal 1000 +variable efreq equal 1000 +variable T equal 0.1 +variable rhos equal 0.2 + +units lj + +dimension 3 + +newton on + +boundary p p p + +atom_style hybrid bond ellipsoid oxdna +WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (../atom_vec_hybrid.cpp:157) +atom_modify sort 0 1.0 + +# Pair interactions require lists of neighbours to be calculated +neighbor 2.0 bin +neigh_modify every 1 delay 0 check yes + +read_data data.duplex2 +Reading data file ... + orthogonal box = (-20.000000 -20.000000 -20.000000) to (20.000000 20.000000 20.000000) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 16 atoms + reading velocities ... + 16 velocities + scanning bonds ... + 1 = max bonds/atom + 16 ellipsoids + reading bonds ... + 13 bonds +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 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 = 0.001 seconds + read_data CPU = 0.005 seconds + +set atom * mass 3.1575 +Setting atom values ... + 16 settings made for mass + +group all type 1 4 +16 atoms in group all + +# oxDNA2 bond interactions - FENE backbone +bond_style oxdna2/fene +bond_coeff * 2.0 0.25 0.7564 +special_bonds lj 0 1 1 +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 1 1 + special bond factors coul: 0 0 0 + 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 = 0.000 seconds + +# oxDNA2 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 0.75 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 0.75 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} ${rhos} 0.815 +pair_coeff * * oxdna2/dh 0.1 ${rhos} 0.815 +pair_coeff * * oxdna2/dh 0.1 0.2 0.815 + +# NVE ensemble +fix 1 all nve/asphere +fix 2 all langevin ${T} ${T} 2.5 457145 angmom 10 +fix 2 all langevin 0.1 ${T} 2.5 457145 angmom 10 +fix 2 all langevin 0.1 0.1 2.5 457145 angmom 10 + +timestep 1e-5 + +#comm_style tiled +fix 3 all balance 1000 1.03 shift xyz 10 1.03 +comm_modify cutoff 3.8 + +compute quat all property/atom quatw quati quatj quatk + +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}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump out all custom 1000 out.${number}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump out all custom 1000 out.2.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump_modify out sort id +dump_modify out format line "%d %d %d %22.15le %22.15le %22.15le %d %d %d %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le" + +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 = 5.6389877 + ghost atom cutoff = 5.6389877 + binsize = 2.8194939, bins = 15 15 15 + 5 neighbor lists, perpetual/occasional/extra = 5 0 0 + (1) pair oxdna2/excv, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard + (2) pair oxdna2/hbond, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (3) pair oxdna2/xstk, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (4) pair oxdna2/coaxstk, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (5) pair oxdna2/dh, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +WARNING: Communication cutoff adjusted to 5.638987723814632 (../comm.cpp:739) +0 ekin = 2.70475393009871 | erot = 2.80172072918779 | epot = -21.0482852787267 | etot = -15.5418106194402 +Per MPI rank memory allocation (min/avg/max) = 9.320 | 9.349 | 9.434 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 0 0.12021129 -1.3610384 0.045520537 -1.1464707 5.9660461e-05 64000 +1000 ekin = 2.72013629959678 | erot = 3.04690178503881 | epot = -20.8790776967073 | etot = -15.1120396120718 +2000 ekin = 2.78009554567455 | erot = 2.50647079931992 | epot = -20.701004729611 | etot = -15.4144383846165 +3000 ekin = 2.76688166744693 | erot = 2.2821949377072 | epot = -20.5676929006559 | etot = -15.5186162955017 +4000 ekin = 2.70260128929368 | erot = 2.27403484282169 | epot = -20.4705557396832 | etot = -15.4939196075678 +5000 ekin = 2.64234178224169 | erot = 2.30733191000246 | epot = -20.4236057646951 | etot = -15.4739320724509 +6000 ekin = 2.65801663486023 | erot = 2.39066626378174 | epot = -20.4246308066932 | etot = -15.3759479080513 +7000 ekin = 2.68316645880462 | erot = 2.33063300072947 | epot = -20.4749165048777 | etot = -15.4611170453436 +8000 ekin = 2.59120591314502 | erot = 2.05477906678441 | epot = -20.5631212612485 | etot = -15.917136281319 +9000 ekin = 2.65376648779415 | erot = 2.11575091090834 | epot = -20.6881173411843 | etot = -15.9185999424818 +10000 ekin = 2.77402134048096 | erot = 2.56538522546417 | epot = -20.812379085734 | etot = -15.4729725197889 +11000 ekin = 2.67401627862025 | erot = 2.88526848066389 | epot = -20.9238620704285 | etot = -15.3645773111444 +12000 ekin = 2.69364271301779 | erot = 2.6669991161831 | epot = -21.0407385357144 | etot = -15.6800967065135 +13000 ekin = 2.78352076266191 | erot = 2.62517780661365 | epot = -21.1720350247763 | etot = -15.7633364555008 +14000 ekin = 2.84595331390102 | erot = 2.43480334086398 | epot = -21.2963503704522 | etot = -16.0155937156872 +15000 ekin = 2.8890700970034 | erot = 2.41912745049439 | epot = -21.4150808543174 | etot = -16.1068833068196 +16000 ekin = 3.00758069356165 | erot = 2.63110801135323 | epot = -21.5261697271624 | etot = -15.8874810222475 +17000 ekin = 3.08749820661837 | erot = 2.53137980117209 | epot = -21.6092998996456 | etot = -15.9904218918551 +18000 ekin = 2.97601119892239 | erot = 2.53805591696759 | epot = -21.6415056622546 | etot = -16.1274385463646 +19000 ekin = 2.88488444737123 | erot = 2.5444118447944 | epot = -21.6205491988715 | etot = -16.1912529067058 +20000 ekin = 2.65941914113237 | erot = 2.80243564233624 | epot = -21.5551870578307 | etot = -16.0933322743621 +21000 ekin = 2.57547433431651 | erot = 2.74965527534454 | epot = -21.4613716405084 | etot = -16.1362420308473 +22000 ekin = 2.53510807627336 | erot = 2.7402974758743 | epot = -21.3396334655203 | etot = -16.0642279133727 +23000 ekin = 2.40091416401759 | erot = 2.4124516066547 | epot = -21.2029723825426 | etot = -16.3896066118703 +24000 ekin = 2.35240654345194 | erot = 2.10101829600973 | epot = -21.0659817341106 | etot = -16.6125568946489 +25000 ekin = 2.24250544456845 | erot = 2.18590508798994 | epot = -20.9513445132092 | etot = -16.5229339806508 +26000 ekin = 2.15423649133118 | erot = 2.45727700237462 | epot = -20.8669379085991 | etot = -16.2554244148933 +27000 ekin = 1.93524632585278 | erot = 2.346503038014 | epot = -20.8326435236231 | etot = -16.5508941597563 +28000 ekin = 1.7694332444345 | erot = 2.4135367579459 | epot = -20.8217433644358 | etot = -16.6387733620554 +29000 ekin = 1.75176430946873 | erot = 2.21029128532635 | epot = -20.8529129923908 | etot = -16.8908573975957 +30000 ekin = 1.69211824889093 | erot = 2.43399158562863 | epot = -20.9103885167126 | etot = -16.784278682193 +31000 ekin = 1.72526028314483 | erot = 2.32450864670446 | epot = -21.0087646424164 | etot = -16.9589957125671 +32000 ekin = 1.85144315905109 | erot = 2.36996515630933 | epot = -21.1366890377948 | etot = -16.9152807224344 +33000 ekin = 1.92914135939683 | erot = 2.5515717658971 | epot = -21.2867811906613 | etot = -16.8060680653674 +34000 ekin = 1.86488201964581 | erot = 2.7040070478884 | epot = -21.4771748939502 | etot = -16.908285826416 +35000 ekin = 1.82452979540547 | erot = 2.88148899883821 | epot = -21.6928620054228 | etot = -16.9868432111791 +36000 ekin = 1.85882387630628 | erot = 2.79217577332792 | epot = -21.8984987105764 | etot = -17.2474990609422 +37000 ekin = 1.92831232163801 | erot = 2.92698521263705 | epot = -22.0979488314928 | etot = -17.2426512972178 +38000 ekin = 1.93581630417405 | erot = 2.90317027989993 | epot = -22.2686450915844 | etot = -17.4296585075104 +39000 ekin = 2.01059319335205 | erot = 2.94480429938119 | epot = -22.3778651261378 | etot = -17.4224676334046 +40000 ekin = 1.97071041215323 | erot = 2.93286391865185 | epot = -22.417858975573 | etot = -17.5142846447679 +41000 ekin = 2.0574643445695 | erot = 2.6824269801062 | epot = -22.3807196920657 | etot = -17.64082836739 +42000 ekin = 2.09112509922765 | erot = 2.69685180517687 | epot = -22.290681194375 | etot = -17.5027042899705 +43000 ekin = 2.01814513009282 | erot = 2.85562815769076 | epot = -22.1601960046645 | etot = -17.286422716881 +44000 ekin = 1.92171799748094 | erot = 2.74064501961463 | epot = -22.0236920121947 | etot = -17.3613289950991 +45000 ekin = 1.81213357146534 | erot = 2.33969637171497 | epot = -21.9013900155102 | etot = -17.7495600723299 +46000 ekin = 1.7043188626816 | erot = 2.39010616929278 | epot = -21.7951136139009 | etot = -17.7006885819265 +47000 ekin = 1.66181647983358 | erot = 2.43237478783471 | epot = -21.6929795780581 | etot = -17.5987883103898 +48000 ekin = 1.60640851287361 | erot = 2.34869900597693 | epot = -21.5897329144351 | etot = -17.6346253955845 +49000 ekin = 1.52653989846239 | erot = 2.00084533105263 | epot = -21.5040522645286 | etot = -17.9766670350135 +50000 ekin = 1.44266718781295 | erot = 2.13453634177559 | epot = -21.4422830581905 | etot = -17.8650795286019 +51000 ekin = 1.43550636726017 | erot = 2.23006562743148 | epot = -21.3792358932285 | etot = -17.7136638985368 +52000 ekin = 1.4191758391953 | erot = 2.33479503366768 | epot = -21.3396501545003 | etot = -17.5856792816373 +53000 ekin = 1.50159149702875 | erot = 2.56353973620709 | epot = -21.3318420135023 | etot = -17.2667107802664 +54000 ekin = 1.53108046116777 | erot = 2.69431714698447 | epot = -21.3427130336451 | etot = -17.1173154254928 +55000 ekin = 1.57204496790938 | erot = 2.27080332163902 | epot = -21.3613604522622 | etot = -17.5185121627138 +56000 ekin = 1.49781857063062 | erot = 2.330860220466 | epot = -21.3901677321074 | etot = -17.5614889410108 +57000 ekin = 1.50326126671596 | erot = 2.187288742759 | epot = -21.4375848454805 | etot = -17.7470348360056 +58000 ekin = 1.56885163164473 | erot = 2.04781187994394 | epot = -21.4901198020449 | etot = -17.8734562904563 +59000 ekin = 1.64456875770868 | erot = 2.09216170303409 | epot = -21.5467238774713 | etot = -17.8099934167286 +60000 ekin = 1.61691925732048 | erot = 2.29542751813002 | epot = -21.6038795960772 | etot = -17.6915328206267 +61000 ekin = 1.65884539872101 | erot = 2.10847349489138 | epot = -21.6559771193386 | etot = -17.8886582257262 +62000 ekin = 1.72309094226649 | erot = 2.30407725612054 | epot = -21.7076104489969 | etot = -17.6804422506099 +63000 ekin = 1.68827086718391 | erot = 2.43329143180642 | epot = -21.7495751902359 | etot = -17.6280128912456 +64000 ekin = 1.77925986833295 | erot = 2.4393196588264 | epot = -21.7824788671424 | etot = -17.563899339983 +65000 ekin = 1.71201207010368 | erot = 2.05565281348585 | epot = -21.8004838491856 | etot = -18.0328189655961 +66000 ekin = 1.72258841195354 | erot = 1.89221111049374 | epot = -21.8042275382219 | etot = -18.1894280157747 +67000 ekin = 1.81093386427603 | erot = 1.97149822718467 | epot = -21.8237244535633 | etot = -18.0412923621026 +68000 ekin = 1.92086731218838 | erot = 2.04627775213357 | epot = -21.8538566840958 | etot = -17.8867116197738 +69000 ekin = 1.95769420352314 | erot = 2.00695954556819 | epot = -21.8959292342321 | etot = -17.9312754851408 +70000 ekin = 2.04640812952288 | erot = 1.99675167399822 | epot = -21.938534738798 | etot = -17.8953749352769 +71000 ekin = 2.09757818208426 | erot = 2.0109977376718 | epot = -21.9790979736474 | etot = -17.8705220538913 +72000 ekin = 2.17178409239857 | erot = 2.18113395841077 | epot = -22.0154687692559 | etot = -17.6625507184466 +73000 ekin = 2.15190632785483 | erot = 2.45126940688765 | epot = -22.0387524357625 | etot = -17.43557670102 +74000 ekin = 2.16265422451121 | erot = 2.15818555561667 | epot = -22.0321747353183 | etot = -17.7113349551904 +75000 ekin = 2.14414193832402 | erot = 1.98187999045808 | epot = -22.016729180432 | etot = -17.8907072516499 +76000 ekin = 2.24692887257273 | erot = 1.89718749935317 | epot = -21.9954563023384 | etot = -17.8513399304125 +77000 ekin = 2.23929641773363 | erot = 1.79331586377885 | epot = -21.9651666845263 | etot = -17.9325544030138 +78000 ekin = 2.25131896609576 | erot = 1.81371170007281 | epot = -21.9326569846906 | etot = -17.867626318522 +79000 ekin = 2.27306161178815 | erot = 1.71185434931877 | epot = -21.8897569865356 | etot = -17.9048410254286 +80000 ekin = 2.39399894443316 | erot = 1.35732464587509 | epot = -21.8616153060319 | etot = -18.1102917157236 +81000 ekin = 2.47373459732179 | erot = 1.54787737363669 | epot = -21.8542089705402 | etot = -17.8325969995817 +82000 ekin = 2.47280496509126 | erot = 1.57756404285385 | epot = -21.8821357876168 | etot = -17.8317667796717 +83000 ekin = 2.48717741782569 | erot = 1.71069094857344 | epot = -21.9195089096536 | etot = -17.7216405432544 +84000 ekin = 2.44796638425883 | erot = 2.01404972344725 | epot = -21.9668916260736 | etot = -17.5048755183675 +85000 ekin = 2.39574083195474 | erot = 2.32413660190237 | epot = -22.0180542299228 | etot = -17.2981767960657 +86000 ekin = 2.48782292320372 | erot = 1.96978488305041 | epot = -22.0725803391445 | etot = -17.6149725328904 +87000 ekin = 2.57930151405763 | erot = 2.25709021389148 | epot = -22.1348945159439 | etot = -17.2985027879948 +88000 ekin = 2.69560248974116 | erot = 2.13715554675384 | epot = -22.1930571194781 | etot = -17.3602990829831 +89000 ekin = 2.72380030029138 | erot = 2.11665976738327 | epot = -22.2588492472982 | etot = -17.4183891796236 +90000 ekin = 2.77758204434581 | erot = 2.30871679266152 | epot = -22.3316634662031 | etot = -17.2453646291958 +91000 ekin = 2.78121426761668 | erot = 2.06238861884246 | epot = -22.3950019314359 | etot = -17.5513990449768 +92000 ekin = 2.82075935404347 | erot = 2.27555189363852 | epot = -22.4458982217014 | etot = -17.3495869740194 +93000 ekin = 2.74234324408907 | erot = 2.73218737047997 | epot = -22.4777668035592 | etot = -17.0032361889902 +94000 ekin = 2.70595529611238 | erot = 2.82191939458418 | epot = -22.4719589759705 | etot = -16.944084285274 +95000 ekin = 2.60066897821245 | erot = 2.87810504187076 | epot = -22.4346047957432 | etot = -16.95583077566 +96000 ekin = 2.62624076118218 | erot = 3.1451658917906 | epot = -22.3619497140361 | etot = -16.5905430610633 +97000 ekin = 2.53528413246974 | erot = 2.79030318337088 | epot = -22.2496930254015 | etot = -16.9241057095608 +98000 ekin = 2.63666210187964 | erot = 2.76857448865095 | epot = -22.149163040074 | etot = -16.7439264495434 +99000 ekin = 2.65483668512625 | erot = 2.78595031296346 | epot = -22.0460055113192 | etot = -16.6052185132295 +100000 ekin = 2.61516760613041 | erot = 2.20131962587004 | epot = -21.9508073892686 | etot = -17.1343201572682 +101000 ekin = 2.54624393295478 | erot = 2.36995664901277 | epot = -21.874080469839 | etot = -16.9578798878715 +102000 ekin = 2.51242302732691 | erot = 2.61025478737434 | epot = -21.821356011813 | etot = -16.6986781971117 +103000 ekin = 2.47093986976506 | erot = 2.46981056153037 | epot = -21.79403310556 | etot = -16.8532826742646 +104000 ekin = 2.46347963016625 | erot = 2.4900807375805 | epot = -21.7873646863929 | etot = -16.8338043186462 +105000 ekin = 2.3862533318021 | erot = 2.6233826819291 | epot = -21.7895340190365 | etot = -16.7798980053053 +106000 ekin = 2.31544255190003 | erot = 2.76529048503058 | epot = -21.7908248307261 | etot = -16.7100917937954 +107000 ekin = 2.35684717555668 | erot = 2.65933844478903 | epot = -21.7713781480756 | etot = -16.7551925277298 +108000 ekin = 2.29901143856413 | erot = 2.67802590245662 | epot = -21.731145444531 | etot = -16.7541081035102 +109000 ekin = 2.32828462660089 | erot = 2.93774189015161 | epot = -21.6703154087737 | etot = -16.4042888920212 +110000 ekin = 2.27463751555908 | erot = 2.84342022670562 | epot = -21.586603103015 | etot = -16.4685453607503 +111000 ekin = 2.1773579490944 | erot = 2.5067816826673 | epot = -21.4648745015602 | etot = -16.7807348697985 +112000 ekin = 2.18549959507201 | erot = 2.55181336139712 | epot = -21.2989895507538 | etot = -16.5616765942846 +113000 ekin = 2.17304263256836 | erot = 2.34739205656804 | epot = -21.1119565159274 | etot = -16.591521826791 +114000 ekin = 2.12510806931591 | erot = 2.37674761233514 | epot = -20.9271632839065 | etot = -16.4253076022555 +115000 ekin = 2.06139325414462 | erot = 2.59024149702718 | epot = -20.7601756973165 | etot = -16.1085409461447 +116000 ekin = 2.00592136714093 | erot = 2.63732939337329 | epot = -20.6295174385157 | etot = -15.9862666780015 +117000 ekin = 2.00329160062505 | erot = 2.56870813228612 | epot = -20.5296446810239 | etot = -15.9576449481127 +118000 ekin = 2.01742809755797 | erot = 2.469445062841 | epot = -20.4506063861922 | etot = -15.9637332257932 +119000 ekin = 1.98594704489151 | erot = 2.26746616716462 | epot = -20.4288828122727 | etot = -16.1754696002165 +120000 ekin = 1.94483011509439 | erot = 2.33696205000848 | epot = -20.4423833948786 | etot = -16.1605912297757 +121000 ekin = 2.12792735290839 | erot = 2.36924962566047 | epot = -20.4991944142889 | etot = -16.0020174357201 +122000 ekin = 2.10495427089311 | erot = 2.48776527931775 | epot = -20.5743254155956 | etot = -15.9816058653848 +123000 ekin = 2.17541547748968 | erot = 2.84180455684321 | epot = -20.6672573168904 | etot = -15.6500372825575 +124000 ekin = 2.1958532357068 | erot = 2.8121953989093 | epot = -20.7617372386156 | etot = -15.7536886039995 +125000 ekin = 2.23956101001647 | erot = 2.84608901602509 | epot = -20.8364418009789 | etot = -15.7507917749374 +126000 ekin = 2.29874303635711 | erot = 3.12890547205367 | epot = -20.8639002292412 | etot = -15.4362517208304 +127000 ekin = 2.34552442074452 | erot = 2.96762996381655 | epot = -20.8482814122637 | etot = -15.5351270277026 +128000 ekin = 2.38042396339137 | erot = 2.39829809100053 | epot = -20.7821422786063 | etot = -16.0034202242144 +129000 ekin = 2.38818705381736 | erot = 2.14510497375848 | epot = -20.7080443781178 | etot = -16.174752350542 +130000 ekin = 2.27293411796485 | erot = 2.06717107329833 | epot = -20.6807223801437 | etot = -16.3406171888805 +131000 ekin = 2.28550173826509 | erot = 1.94055567970244 | epot = -20.6369898880997 | etot = -16.4109324701322 +132000 ekin = 2.26691955879916 | erot = 1.7185353165747 | epot = -20.5775405075239 | etot = -16.59208563215 +133000 ekin = 2.29137866879746 | erot = 1.62868472043511 | epot = -20.5420933212006 | etot = -16.622029931968 +134000 ekin = 2.25290206497444 | erot = 1.68278061233808 | epot = -20.518309736376 | etot = -16.5826270590635 +135000 ekin = 2.14285941072852 | erot = 1.86118396103702 | epot = -20.5054969500187 | etot = -16.5014535782532 +136000 ekin = 2.12990199371937 | erot = 2.0435912460087 | epot = -20.5201047968038 | etot = -16.3466115570758 +137000 ekin = 2.07754853855318 | erot = 1.83088096227382 | epot = -20.5722472452262 | etot = -16.6638177443992 +138000 ekin = 2.15013934154991 | erot = 2.00941220949274 | epot = -20.6677795604911 | etot = -16.5082280094485 +139000 ekin = 2.20517582266495 | erot = 1.94652682269836 | epot = -20.7931525252623 | etot = -16.641449879899 +140000 ekin = 2.33731236767263 | erot = 1.96166026745084 | epot = -20.931086877455 | etot = -16.6321142423315 +141000 ekin = 2.24448516285996 | erot = 2.27879036592838 | epot = -21.0648426319456 | etot = -16.5415671031572 +142000 ekin = 2.19315323753824 | erot = 2.32670116857762 | epot = -21.1877747983341 | etot = -16.6679203922183 +143000 ekin = 2.15154828396331 | erot = 2.38826183428094 | epot = -21.313728726892 | etot = -16.7739186086477 +144000 ekin = 2.10225107667117 | erot = 2.4032470972608 | epot = -21.4354683955926 | etot = -16.9299702216606 +145000 ekin = 2.06221666396515 | erot = 2.32981540966426 | epot = -21.5580653796757 | etot = -17.1660333060463 +146000 ekin = 2.15268481715568 | erot = 2.24715096803357 | epot = -21.6452484907075 | etot = -17.2454127055182 +147000 ekin = 2.13045113501535 | erot = 2.24956262085637 | epot = -21.724100810277 | etot = -17.3440870544053 +148000 ekin = 2.14237927540745 | erot = 2.32388813542669 | epot = -21.8239853334793 | etot = -17.3577179226451 +149000 ekin = 2.13016451804412 | erot = 2.31003298264322 | epot = -21.9413859720017 | etot = -17.5011884713144 +150000 ekin = 2.11189415929176 | erot = 2.27040882248852 | epot = -22.0736176258279 | etot = -17.6913146440477 +151000 ekin = 2.08490791036349 | erot = 2.53796433942563 | epot = -22.1831326518405 | etot = -17.5602604020514 +152000 ekin = 2.05056796581082 | erot = 2.74378211496589 | epot = -22.270737007316 | etot = -17.4763869265393 +153000 ekin = 2.01058950481921 | erot = 2.62970741316335 | epot = -22.3376436760764 | etot = -17.6973467580938 +154000 ekin = 2.01943769577485 | erot = 2.39009828792402 | epot = -22.4001638198036 | etot = -17.9906278361048 +155000 ekin = 2.05430763784557 | erot = 2.40978970203085 | epot = -22.4403746514588 | etot = -17.9762773115824 +156000 ekin = 2.10246203476585 | erot = 2.31628625090994 | epot = -22.394749627823 | etot = -17.9760013421472 +157000 ekin = 2.20121785931646 | erot = 2.26047844907502 | epot = -22.3626746382072 | etot = -17.9009783298157 +158000 ekin = 2.16806247020234 | erot = 2.01859116115329 | epot = -22.3794788142261 | etot = -18.1928251828704 +159000 ekin = 2.20647608921308 | erot = 2.03708981782409 | epot = -22.3933404563958 | etot = -18.1497745493587 +160000 ekin = 2.28482979303704 | erot = 2.066722957277 | epot = -22.3929715093607 | etot = -18.0414187590467 +161000 ekin = 2.3540844152636 | erot = 2.11425691782641 | epot = -22.3845712470916 | etot = -17.9162299140016 +162000 ekin = 2.44383531112357 | erot = 2.0514217263269 | epot = -22.3873594705053 | etot = -17.8921024330549 +163000 ekin = 2.38397054654223 | erot = 2.18088509829515 | epot = -22.40469289024 | etot = -17.8398372454027 +164000 ekin = 2.36323785475508 | erot = 2.24099333696004 | epot = -22.4304254420049 | etot = -17.8261942502898 +165000 ekin = 2.42861068657717 | erot = 2.32334175306815 | epot = -22.4693846686273 | etot = -17.717432228982 +166000 ekin = 2.49646527013115 | erot = 2.76008268343012 | epot = -22.5024150074812 | etot = -17.2458670539199 +167000 ekin = 2.39742733231171 | erot = 2.66606455445543 | epot = -22.5059226951214 | etot = -17.4424308083543 +168000 ekin = 2.48222864422392 | erot = 2.12985047091145 | epot = -22.4839259607868 | etot = -17.8718468456514 +169000 ekin = 2.34389140284733 | erot = 2.23877784986576 | epot = -22.4355001459225 | etot = -17.8528308932094 +170000 ekin = 2.27819176115945 | erot = 2.38937348011867 | epot = -22.3963232925856 | etot = -17.7287580513075 +171000 ekin = 2.26183375697861 | erot = 2.66308813167602 | epot = -22.3493672389156 | etot = -17.4244453502609 +172000 ekin = 2.27023963981114 | erot = 2.54732213285246 | epot = -22.2868682454191 | etot = -17.4693064727555 +173000 ekin = 2.19713801069003 | erot = 2.39492663110728 | epot = -22.2067306662318 | etot = -17.6146660244345 +174000 ekin = 2.08128149693204 | erot = 2.65361881164583 | epot = -22.1239183165144 | etot = -17.3890180079365 +175000 ekin = 2.03179136441166 | erot = 2.65769159317987 | epot = -22.0831649919726 | etot = -17.3936820343811 +176000 ekin = 1.92235220335471 | erot = 2.46758244642915 | epot = -22.0704760764065 | etot = -17.6805414266226 +177000 ekin = 1.87676295332749 | erot = 2.76485058121257 | epot = -22.0943278887429 | etot = -17.4527143542029 +178000 ekin = 1.8196851112204 | erot = 3.06889049439809 | epot = -22.1713258315081 | etot = -17.2827502258896 +179000 ekin = 1.8323945353073 | erot = 2.97256669493282 | epot = -22.3031073057819 | etot = -17.4981460755418 +180000 ekin = 1.7862108322255 | erot = 3.29401414659433 | epot = -22.4701387604057 | etot = -17.3899137815859 +181000 ekin = 1.88518185298461 | erot = 3.13321574647634 | epot = -22.6327591209889 | etot = -17.614361521528 +182000 ekin = 1.91900100882685 | erot = 2.86862183641669 | epot = -22.7815951170127 | etot = -17.9939722717692 +183000 ekin = 2.05132570727835 | erot = 3.08267197262661 | epot = -22.9092206864366 | etot = -17.7752230065317 +184000 ekin = 2.06184088528513 | erot = 3.2007444069869 | epot = -23.026874061216 | etot = -17.764288768944 +185000 ekin = 2.09012289683652 | erot = 3.47009431072618 | epot = -23.1337090395151 | etot = -17.5734918319524 +186000 ekin = 2.23866301207357 | erot = 3.60859469886113 | epot = -23.1738137395736 | etot = -17.3265560286389 +187000 ekin = 2.42181473602157 | erot = 3.85086245359642 | epot = -23.1972395336004 | etot = -16.9245623439824 +188000 ekin = 2.41473791720851 | erot = 4.13943673363425 | epot = -23.3136601494469 | etot = -16.7594854986041 +189000 ekin = 2.40456237424771 | erot = 4.00070701501254 | epot = -23.3710796524501 | etot = -16.9658102631899 +190000 ekin = 2.39275066416795 | erot = 3.65894410977818 | epot = -23.3540165218531 | etot = -17.302321747907 +191000 ekin = 2.40766626916768 | erot = 4.27535474629226 | epot = -23.2939306874287 | etot = -16.6109096719687 +192000 ekin = 2.38476057345238 | erot = 4.12521169410233 | epot = -23.192209272554 | etot = -16.6822370049993 +193000 ekin = 2.26302104637805 | erot = 3.77794026184495 | epot = -23.0633113366603 | etot = -17.0223500284373 +194000 ekin = 2.10155057993348 | erot = 3.49922681191469 | epot = -22.9254751366501 | etot = -17.3246977448019 +195000 ekin = 2.03962481718059 | erot = 3.2525960289961 | epot = -22.7698073537311 | etot = -17.4775865075544 +196000 ekin = 2.06049369787793 | erot = 2.84778946059541 | epot = -22.5997694102264 | etot = -17.6914862517531 +197000 ekin = 2.03160567713315 | erot = 2.3737082845698 | epot = -22.4368418077992 | etot = -18.0315278460962 +198000 ekin = 2.08676704026165 | erot = 2.194825314428 | epot = -22.262282374821 | etot = -17.9806900201313 +199000 ekin = 2.05269408710196 | erot = 2.16400413646385 | epot = -22.1035002649821 | etot = -17.8868020414163 +200000 ekin = 2.01411832170952 | erot = 2.38698541496904 | epot = -21.9546297375273 | etot = -17.5535260008487 +201000 ekin = 2.01209192808751 | erot = 2.38205260132393 | epot = -21.8390879180561 | etot = -17.4449433886447 +202000 ekin = 1.90781796628429 | erot = 2.36530018659066 | epot = -21.7246902929987 | etot = -17.4515721401238 +203000 ekin = 1.80024846565405 | erot = 2.34259351313114 | epot = -21.6159774827442 | etot = -17.473135503959 +204000 ekin = 1.68484818472337 | erot = 2.41487740212517 | epot = -21.5446736069976 | etot = -17.4449480201491 +205000 ekin = 1.62792813458292 | erot = 2.51982872964279 | epot = -21.5011323457792 | etot = -17.3533754815535 +206000 ekin = 1.5541106497836 | erot = 2.69683235574068 | epot = -21.4677288967242 | etot = -17.2167858911999 +207000 ekin = 1.51044177325205 | erot = 2.86067615909032 | epot = -21.441622367489 | etot = -17.0705044351466 +208000 ekin = 1.46178623775167 | erot = 3.09687215817324 | epot = -21.3952301582475 | etot = -16.8365717623226 +209000 ekin = 1.49930719102405 | erot = 2.64986686100826 | epot = -21.3194384463854 | etot = -17.1702643943531 +210000 ekin = 1.48596643994184 | erot = 2.49507203528878 | epot = -21.2123168093856 | etot = -17.231278334155 +211000 ekin = 1.51700235708599 | erot = 2.8598249058151 | epot = -21.0854390229478 | etot = -16.7086117600467 +212000 ekin = 1.4769987196861 | erot = 2.51260914037795 | epot = -20.9565961085738 | etot = -16.9669882485097 +213000 ekin = 1.58916579351318 | erot = 2.6166112188408 | epot = -20.8229216474678 | etot = -16.6171446351139 +214000 ekin = 1.62272322843375 | erot = 2.4227328031145 | epot = -20.7122766474857 | etot = -16.6668206159375 +215000 ekin = 1.66159030501753 | erot = 2.39943071607585 | epot = -20.6287014799335 | etot = -16.5676804588401 +216000 ekin = 1.74578478011186 | erot = 2.33284367785394 | epot = -20.5774611193671 | etot = -16.4988326614013 +217000 ekin = 1.86008672447751 | erot = 2.48365359198229 | epot = -20.5783803604758 | etot = -16.234640044016 +218000 ekin = 1.8869320617951 | erot = 2.6181764126077 | epot = -20.6245681941581 | etot = -16.1194597197553 +219000 ekin = 1.99545846855293 | erot = 2.51280586705981 | epot = -20.6722755262305 | etot = -16.1640111906177 +220000 ekin = 2.07891649227179 | erot = 2.43958393551873 | epot = -20.7460641755863 | etot = -16.2275637477958 +221000 ekin = 2.07405609075884 | erot = 2.36260767845185 | epot = -20.8472863845647 | etot = -16.410622615354 +222000 ekin = 2.10307745764193 | erot = 2.54950611704615 | epot = -20.9726401140735 | etot = -16.3200565393854 +223000 ekin = 2.02990560702866 | erot = 2.36445779587678 | epot = -21.0835627182507 | etot = -16.6891993153453 +224000 ekin = 2.16888148730441 | erot = 2.48643165117696 | epot = -21.1978785829808 | etot = -16.5425654444994 +225000 ekin = 2.30521694661663 | erot = 2.40413284955322 | epot = -21.3143167094639 | etot = -16.604966913294 +226000 ekin = 2.42660104949002 | erot = 2.10961133192976 | epot = -21.4003288303493 | etot = -16.8641164489295 +227000 ekin = 2.51989265457919 | erot = 2.19538124871698 | epot = -21.4710250786465 | etot = -16.7557511753503 +228000 ekin = 2.68551344341405 | erot = 2.30229521160068 | epot = -21.5296149017979 | etot = -16.5418062467832 +229000 ekin = 2.59976522820191 | erot = 2.51681087235226 | epot = -21.5666762700903 | etot = -16.4501001695361 +230000 ekin = 2.58503359291809 | erot = 2.17214995252273 | epot = -21.5872332974481 | etot = -16.8300497520073 +231000 ekin = 2.62353866357513 | erot = 2.17431567394794 | epot = -21.5820516856057 | etot = -16.7841973480826 +232000 ekin = 2.59120478967395 | erot = 2.3400691279725 | epot = -21.567210238379 | etot = -16.6359363207325 +233000 ekin = 2.51791287332684 | erot = 2.16488342987894 | epot = -21.5519147308628 | etot = -16.869118427657 +234000 ekin = 2.48481380355981 | erot = 2.21816982784484 | epot = -21.5223665657166 | etot = -16.8193829343119 +235000 ekin = 2.41086403910156 | erot = 2.10316509959359 | epot = -21.4789613614541 | etot = -16.9649322227589 +236000 ekin = 2.40928284749447 | erot = 1.88888489131684 | epot = -21.4361120637084 | etot = -17.137944324897 +237000 ekin = 2.5630156400106 | erot = 1.7367156365967 | epot = -21.4280913003547 | etot = -17.1283600237474 +238000 ekin = 2.55765653830761 | erot = 1.9091407981951 | epot = -21.4255674324868 | etot = -16.9587700959841 +239000 ekin = 2.62181377631216 | erot = 2.06765286499141 | epot = -21.4529783008629 | etot = -16.7635116595593 +240000 ekin = 2.64076354676114 | erot = 2.31865643186815 | epot = -21.5224999667007 | etot = -16.5630799880714 +241000 ekin = 2.67609348690634 | erot = 2.52623661982357 | epot = -21.6079626104589 | etot = -16.405632503729 +242000 ekin = 2.6355810936148 | erot = 2.91329495494516 | epot = -21.6817125781001 | etot = -16.1328365295402 +243000 ekin = 2.76874739439922 | erot = 3.19547631893862 | epot = -21.7299185420903 | etot = -15.7656948287524 +244000 ekin = 2.76082392607162 | erot = 2.99738855544011 | epot = -21.7654799309604 | etot = -16.0072674494486 +245000 ekin = 2.84856552527555 | erot = 3.55610399773012 | epot = -21.7868813066435 | etot = -15.3822117836379 +246000 ekin = 2.74592112218097 | erot = 3.46897250198827 | epot = -21.7812302083599 | etot = -15.5663365841907 +247000 ekin = 2.62843885877444 | erot = 3.39159127928965 | epot = -21.7507462517777 | etot = -15.7307161137136 +248000 ekin = 2.62657990237121 | erot = 2.96254281821258 | epot = -21.6850863371036 | etot = -16.0959636165198 +249000 ekin = 2.64689987490177 | erot = 2.46750058971842 | epot = -21.6214034121613 | etot = -16.5070029475411 +250000 ekin = 2.59258413901045 | erot = 1.95894591185236 | epot = -21.5523796219696 | etot = -17.0008495711068 +251000 ekin = 2.50508525922234 | erot = 1.94700044531522 | epot = -21.4856406393062 | etot = -17.0335549347686 +252000 ekin = 2.36206141186087 | erot = 2.03422118114506 | epot = -21.4223545940682 | etot = -17.0260720010623 +253000 ekin = 2.30935060528389 | erot = 1.94736645762203 | epot = -21.3716222045376 | etot = -17.1149051416316 +254000 ekin = 2.25274596934999 | erot = 1.98706179687154 | epot = -21.3578828633466 | etot = -17.1180750971251 +255000 ekin = 2.24877704371079 | erot = 1.94793350141006 | epot = -21.3679438916481 | etot = -17.1712333465272 +256000 ekin = 2.15038460246949 | erot = 2.13536641645852 | epot = -21.3873823966766 | etot = -17.1016313777486 +257000 ekin = 2.14820686493285 | erot = 1.95792063838262 | epot = -21.401629803036 | etot = -17.2955022997205 +258000 ekin = 2.21551042205349 | erot = 2.08286212737981 | epot = -21.4265487793699 | etot = -17.1281762299366 +259000 ekin = 2.06173733154787 | erot = 1.93722502209152 | epot = -21.4284901665386 | etot = -17.4295278128993 +260000 ekin = 1.9577918439207 | erot = 2.10071945094404 | epot = -21.4431554356543 | etot = -17.3846441407896 +261000 ekin = 1.8911187304064 | erot = 2.27491420373971 | epot = -21.4742539366704 | etot = -17.3082210025243 +262000 ekin = 1.81155628887096 | erot = 2.76845022524661 | epot = -21.5133565631458 | etot = -16.9333500490283 +263000 ekin = 1.78548461411777 | erot = 2.58995272844153 | epot = -21.5741933378567 | etot = -17.1987559952974 +264000 ekin = 1.70470903910486 | erot = 2.5274072213014 | epot = -21.6543975630333 | etot = -17.4222813026271 +265000 ekin = 1.70456921180777 | erot = 2.91128169616597 | epot = -21.7314640373147 | etot = -17.1156131293409 +266000 ekin = 1.70108763348248 | erot = 3.15353043902158 | epot = -21.8059636436343 | etot = -16.9513455711302 +267000 ekin = 1.68792919988866 | erot = 2.90455900057167 | epot = -21.8707326483041 | etot = -17.2782444478438 +268000 ekin = 1.72057453763242 | erot = 2.62604659087858 | epot = -21.9225381178384 | etot = -17.5759169893274 +269000 ekin = 1.78712640141421 | erot = 2.75599254857452 | epot = -21.9527991628362 | etot = -17.4096802128475 +270000 ekin = 1.72857790804082 | erot = 2.80083154386424 | epot = -21.9488059520794 | etot = -17.4193965001743 +271000 ekin = 1.640994287753 | erot = 2.64687538276781 | epot = -21.9170243489263 | etot = -17.6291546784055 +272000 ekin = 1.58570258321566 | erot = 2.46968320121799 | epot = -21.8446210346507 | etot = -17.7892352502171 +273000 ekin = 1.63767201216311 | erot = 2.19946786706654 | epot = -21.763892987694 | etot = -17.9267531084644 +274000 ekin = 1.59847478128864 | erot = 2.30908990938624 | epot = -21.6682431397428 | etot = -17.760678449068 +275000 ekin = 1.48392569489375 | erot = 2.19949617068957 | epot = -21.5548162861331 | etot = -17.8713944205498 +276000 ekin = 1.39307584924626 | erot = 2.2303953843847 | epot = -21.4256702629284 | etot = -17.8021990292975 +277000 ekin = 1.32228191847657 | erot = 2.1398360682965 | epot = -21.3067538507251 | etot = -17.844635863952 +278000 ekin = 1.28711477346585 | erot = 2.14456329557354 | epot = -21.2240782746279 | etot = -17.7924002055885 +279000 ekin = 1.28936005013421 | erot = 2.38491555516955 | epot = -21.1735485476929 | etot = -17.4992729423892 +280000 ekin = 1.21003074239687 | erot = 2.42890760862485 | epot = -21.1457609661738 | etot = -17.506822615152 +281000 ekin = 1.29885744861012 | erot = 2.42325573855925 | epot = -21.1507776171849 | etot = -17.4286644300155 +282000 ekin = 1.25436778972229 | erot = 2.81925761990967 | epot = -21.1898482264 | etot = -17.1162228167681 +283000 ekin = 1.21194774091207 | erot = 2.81987884081121 | epot = -21.2915251292644 | etot = -17.2596985475411 +284000 ekin = 1.18679083068162 | erot = 2.85260842120881 | epot = -21.4111056079338 | etot = -17.3717063560434 +285000 ekin = 1.15631267773655 | erot = 2.90112491489691 | epot = -21.5215297070963 | etot = -17.4640921144628 +286000 ekin = 1.19279268222577 | erot = 2.85809873900115 | epot = -21.6217291121406 | etot = -17.5708376909137 +287000 ekin = 1.26041360220403 | erot = 2.73020556183284 | epot = -21.6926219129292 | etot = -17.7020027488923 +288000 ekin = 1.28925684516268 | erot = 2.41344019790327 | epot = -21.7395791395394 | etot = -18.0368820964735 +289000 ekin = 1.32958093505198 | erot = 2.27197004074864 | epot = -21.7753244471437 | etot = -18.1737734713431 +290000 ekin = 1.4064267584832 | erot = 1.9557060070415 | epot = -21.8122371335501 | etot = -18.4501043680254 +291000 ekin = 1.43917988615065 | erot = 1.90335102621722 | epot = -21.8672634472313 | etot = -18.5247325348634 +292000 ekin = 1.45457728536597 | erot = 1.91918018244106 | epot = -21.9211778027209 | etot = -18.5474203349139 +293000 ekin = 1.54025708206028 | erot = 1.76739883625601 | epot = -21.9892221465386 | etot = -18.6815662282223 +294000 ekin = 1.63446508682282 | erot = 1.8633883579886 | epot = -22.060866674135 | etot = -18.5630132293236 +295000 ekin = 1.81613674682328 | erot = 1.90284694723315 | epot = -22.1395305108089 | etot = -18.4205468167524 +296000 ekin = 1.90988071284999 | erot = 2.10518814801486 | epot = -22.2099314509302 | etot = -18.1948625900654 +297000 ekin = 1.95608798955025 | erot = 2.5270244388381 | epot = -22.2985651779531 | etot = -17.8154527495648 +298000 ekin = 2.05852737833121 | erot = 2.3890567546875 | epot = -22.3766545803973 | etot = -17.9290704473786 +299000 ekin = 2.18644111379027 | erot = 2.43787113082706 | epot = -22.4274426042906 | etot = -17.8031303596732 +300000 ekin = 2.25246210387413 | erot = 2.26714642530529 | epot = -22.4460120088432 | etot = -17.9264034796638 +301000 ekin = 2.35563337457469 | erot = 1.81807021650501 | epot = -22.457254571189 | etot = -18.2835509801093 +302000 ekin = 2.42168935052551 | erot = 2.12272372548244 | epot = -22.4773288548023 | etot = -17.9329157787943 +303000 ekin = 2.48491149619597 | erot = 1.80440720027877 | epot = -22.4997870994201 | etot = -18.2104684029453 +304000 ekin = 2.57055300825388 | erot = 1.71612576379001 | epot = -22.5136290909673 | etot = -18.2269503189234 +305000 ekin = 2.60127252345939 | erot = 1.60228999221245 | epot = -22.5079813416076 | etot = -18.3044188259357 +306000 ekin = 2.65871790294464 | erot = 1.61152940110762 | epot = -22.4881104545321 | etot = -18.2178631504798 +307000 ekin = 2.67302778478941 | erot = 1.8830323642031 | epot = -22.4558851508275 | etot = -17.899825001835 +308000 ekin = 2.66315429067323 | erot = 2.10086190187504 | epot = -22.4194774636685 | etot = -17.6554612711202 +309000 ekin = 2.6236123571105 | erot = 2.06716291649117 | epot = -22.3854389472788 | etot = -17.6946636736772 +310000 ekin = 2.65346557302719 | erot = 2.43388315560371 | epot = -22.3516578015447 | etot = -17.2643090729138 +311000 ekin = 2.62717610811363 | erot = 2.36697019339695 | epot = -22.3173746471547 | etot = -17.3232283456441 +312000 ekin = 2.76485058199114 | erot = 2.29893166031334 | epot = -22.3073398967793 | etot = -17.2435576544748 +313000 ekin = 2.91401216196316 | erot = 2.42859802814659 | epot = -22.2874024124533 | etot = -16.9447922223436 +314000 ekin = 2.91385799167526 | erot = 1.91396248978007 | epot = -22.2694749773677 | etot = -17.4416544959123 +315000 ekin = 2.93036873457078 | erot = 1.9971654878202 | epot = -22.2742890679514 | etot = -17.3467548455604 +316000 ekin = 3.03268788685593 | erot = 1.92510083916609 | epot = -22.2577485073755 | etot = -17.2999597813535 +317000 ekin = 3.08787594847642 | erot = 1.92578200831372 | epot = -22.2266829567099 | etot = -17.2130249999198 +318000 ekin = 3.13577891188629 | erot = 1.80317853500192 | epot = -22.1919523893648 | etot = -17.2529949424766 +319000 ekin = 3.20520648794486 | erot = 1.70269113516987 | epot = -22.1746193500527 | etot = -17.266721726938 +320000 ekin = 3.29702074479459 | erot = 1.53157782235333 | epot = -22.1625795722849 | etot = -17.3339810051369 +321000 ekin = 3.34504448422807 | erot = 1.62378232552192 | epot = -22.1868841736047 | etot = -17.2180573638547 +322000 ekin = 3.3846016882297 | erot = 1.76562508880768 | epot = -22.2499937572737 | etot = -17.0997669802364 +323000 ekin = 3.30048690012851 | erot = 1.7892216286022 | epot = -22.3245621231126 | etot = -17.2348535943819 +324000 ekin = 3.21996003388849 | erot = 2.07375779111672 | epot = -22.4074947135768 | etot = -17.1137768885716 +325000 ekin = 3.19320065846481 | erot = 2.34417123194123 | epot = -22.4895925051922 | etot = -16.9522206147861 +326000 ekin = 3.13574523293127 | erot = 2.35602865246342 | epot = -22.5449076606478 | etot = -17.0531337752531 +327000 ekin = 3.06250064041735 | erot = 2.56089976464128 | epot = -22.5763641985367 | etot = -16.952963793478 +328000 ekin = 2.98028960475484 | erot = 2.43252122765912 | epot = -22.5713698367084 | etot = -17.1585590042945 +329000 ekin = 3.00073413437882 | erot = 2.54697247273632 | epot = -22.5115486252435 | etot = -16.9638420181284 +330000 ekin = 2.95148018624175 | erot = 2.24389127882674 | epot = -22.4149230401772 | etot = -17.2195515751087 +331000 ekin = 2.81139520815998 | erot = 2.33469163507243 | epot = -22.3023815971863 | etot = -17.1562947539539 +332000 ekin = 2.70201927753227 | erot = 2.23446425932909 | epot = -22.1825698377624 | etot = -17.246086300901 +333000 ekin = 2.67216560815668 | erot = 2.33828838842038 | epot = -22.1081794049507 | etot = -17.0977254083736 +334000 ekin = 2.63564129688349 | erot = 2.38445162200811 | epot = -22.0521006108917 | etot = -17.0320076920001 +335000 ekin = 2.49363748710295 | erot = 2.399272024096 | epot = -21.9997553908813 | etot = -17.1068458796824 +336000 ekin = 2.32703156354334 | erot = 2.49661552302102 | epot = -21.9570264750566 | etot = -17.1333793884923 +337000 ekin = 2.4043791118503 | erot = 2.3478794486252 | epot = -21.9196555873367 | etot = -17.1673970268612 +338000 ekin = 2.41476505798853 | erot = 2.13162500253268 | epot = -21.8968278484038 | etot = -17.3504377878825 +339000 ekin = 2.43793058775615 | erot = 2.41901135922118 | epot = -21.9036252678023 | etot = -17.046683320825 +340000 ekin = 2.49068476405748 | erot = 2.44754202713575 | epot = -21.9103500540913 | etot = -16.9721232628981 +341000 ekin = 2.50472420190452 | erot = 2.6706403885761 | epot = -21.9332795205212 | etot = -16.7579149300406 +342000 ekin = 2.56647086804807 | erot = 2.61525528001598 | epot = -21.9674734299045 | etot = -16.7857472818405 +343000 ekin = 2.51904673868546 | erot = 2.5567658847258 | epot = -21.9948706708333 | etot = -16.919058047422 +344000 ekin = 2.60508290174655 | erot = 2.48137560215981 | epot = -21.9825601130742 | etot = -16.8961016091679 +345000 ekin = 2.63784673980694 | erot = 2.00206586549284 | epot = -21.9580088648428 | etot = -17.318096259543 +346000 ekin = 2.6239789191155 | erot = 2.06342882396958 | epot = -21.9497310194664 | etot = -17.2623232763813 +347000 ekin = 2.65803154655906 | erot = 2.17320914690807 | epot = -21.9288714180667 | etot = -17.0976307245996 +348000 ekin = 2.61080877072533 | erot = 2.24900638089747 | epot = -21.9064648355579 | etot = -17.0466496839351 +349000 ekin = 2.56285615073627 | erot = 2.1937399371138 | epot = -21.9340203469074 | etot = -17.1774242590573 +350000 ekin = 2.52909341929248 | erot = 2.40459665484329 | epot = -21.9698973375557 | etot = -17.0362072634199 +351000 ekin = 2.49713504985968 | erot = 2.44402722640792 | epot = -22.0050349016585 | etot = -17.0638726253909 +352000 ekin = 2.44000815118255 | erot = 2.31901759386448 | epot = -22.0353401663222 | etot = -17.2763144212752 +353000 ekin = 2.43137304156558 | erot = 2.58293559904035 | epot = -22.0473314992666 | etot = -17.0330228586607 +354000 ekin = 2.42872461457106 | erot = 2.20097693718212 | epot = -22.0593257242363 | etot = -17.4296241724831 +355000 ekin = 2.33110822210722 | erot = 2.42063070966282 | epot = -22.0716103668381 | etot = -17.3198714350681 +356000 ekin = 2.3039890517441 | erot = 2.62795866448669 | epot = -22.080434759213 | etot = -17.1484870429822 +357000 ekin = 2.31942397068985 | erot = 2.59655320443803 | epot = -22.0821788434023 | etot = -17.1662016682744 +358000 ekin = 2.31430837414593 | erot = 2.83712652813161 | epot = -22.0725021858678 | etot = -16.9210672835903 +359000 ekin = 2.31455342359143 | erot = 2.75771738371942 | epot = -22.0399086183633 | etot = -16.9676378110525 +360000 ekin = 2.33176210518075 | erot = 2.71178887834453 | epot = -22.0076297483561 | etot = -16.9640787648308 +361000 ekin = 2.27214122387374 | erot = 2.81145339858123 | epot = -21.9599421657392 | etot = -16.8763475432843 +362000 ekin = 2.29940723820844 | erot = 2.47979741361581 | epot = -21.9089639290964 | etot = -17.1297592772721 +363000 ekin = 2.53443578574921 | erot = 2.53169478867003 | epot = -21.8243312678076 | etot = -16.7582006933884 +364000 ekin = 2.6221808903385 | erot = 2.40320793892329 | epot = -21.7324712534028 | etot = -16.707082424141 +365000 ekin = 2.76755808763513 | erot = 1.8947540975541 | epot = -21.6405111096152 | etot = -16.9781989244259 +366000 ekin = 2.83684484493768 | erot = 1.5710285012185 | epot = -21.5686856667024 | etot = -17.1608123205462 +367000 ekin = 2.93599158208369 | erot = 1.35687050095059 | epot = -21.4921061985772 | etot = -17.1992441155429 +368000 ekin = 3.10052552420308 | erot = 1.34392548947254 | epot = -21.4550475057324 | etot = -17.0105964920567 +369000 ekin = 3.32282273578316 | erot = 1.44449669338119 | epot = -21.4696346052349 | etot = -16.7023151760706 +370000 ekin = 3.32440357214618 | erot = 1.32498034754182 | epot = -21.5235244672075 | etot = -16.8741405475195 +371000 ekin = 3.19604825174776 | erot = 1.32912305315216 | epot = -21.6063167417294 | etot = -17.0811454368295 +372000 ekin = 3.24806725016544 | erot = 1.57623327064971 | epot = -21.7023719429116 | etot = -16.8780714220964 +373000 ekin = 3.19541088772603 | erot = 1.59021472687952 | epot = -21.8029802274106 | etot = -17.017354612805 +374000 ekin = 3.26135365290656 | erot = 1.85216595682065 | epot = -21.8950570456544 | etot = -16.7815374359272 +375000 ekin = 3.29383454867952 | erot = 2.06907009365927 | epot = -21.9845454700942 | etot = -16.6216408277554 +376000 ekin = 3.20015592859726 | erot = 2.0735141660112 | epot = -22.0952882395876 | etot = -16.8216181449791 +377000 ekin = 3.09004850922727 | erot = 2.18294615546902 | epot = -22.1887281106778 | etot = -16.9157334459815 +378000 ekin = 3.05043348195272 | erot = 2.5158322509661 | epot = -22.263666143955 | etot = -16.6974004110362 +379000 ekin = 3.1016690882899 | erot = 2.66676931647595 | epot = -22.3392187414395 | etot = -16.5707803366736 +380000 ekin = 3.11503780325994 | erot = 2.60840931269842 | epot = -22.3678930086928 | etot = -16.6444458927345 +381000 ekin = 3.11901255865576 | erot = 2.51316745205276 | epot = -22.3595089455393 | etot = -16.7273289348308 +382000 ekin = 3.08198965968255 | erot = 2.5421648927191 | epot = -22.3171355116317 | etot = -16.6929809592301 +383000 ekin = 3.08529312773613 | erot = 2.60747953716507 | epot = -22.268125758685 | etot = -16.5753530937838 +384000 ekin = 3.06435455473088 | erot = 2.5900830521811 | epot = -22.2008329018472 | etot = -16.5463952949352 +385000 ekin = 2.96902524929805 | erot = 2.39487400705592 | epot = -22.1308203226012 | etot = -16.7669210662472 +386000 ekin = 2.94398257253719 | erot = 2.35624989673771 | epot = -22.097449180614 | etot = -16.7972167113391 +387000 ekin = 2.90022143016868 | erot = 2.26095116124134 | epot = -22.0819030869076 | etot = -16.9207304954976 +388000 ekin = 2.8138912698874 | erot = 2.13357533996898 | epot = -22.1104886391662 | etot = -17.1630220293098 +389000 ekin = 2.86348776127275 | erot = 2.05672668796342 | epot = -22.1951193908387 | etot = -17.2749049416025 +390000 ekin = 2.77165535979993 | erot = 2.15365739500144 | epot = -22.3132389416922 | etot = -17.3879261868909 +391000 ekin = 2.77370479657942 | erot = 2.4364705135603 | epot = -22.4565212308196 | etot = -17.2463459206799 +392000 ekin = 2.76583278927009 | erot = 2.40676865464344 | epot = -22.5818573009823 | etot = -17.4092558570688 +393000 ekin = 2.80900024157666 | erot = 2.37169277236104 | epot = -22.7086594996881 | etot = -17.5279664857504 +394000 ekin = 2.87248081177528 | erot = 2.11617756482181 | epot = -22.817077559155 | etot = -17.8284191825579 +395000 ekin = 2.88095223032725 | erot = 2.05659355426911 | epot = -22.8808764228086 | etot = -17.9433306382122 +396000 ekin = 2.93418192071606 | erot = 2.30478582950603 | epot = -22.909791586559 | etot = -17.6708238363369 +397000 ekin = 2.98163695220519 | erot = 2.0855898498222 | epot = -22.9183417641046 | etot = -17.8511149620772 +398000 ekin = 2.98779262545457 | erot = 2.15192082323126 | epot = -22.9077750506592 | etot = -17.7680616019734 +399000 ekin = 2.9186569326616 | erot = 1.8288713531934 | epot = -22.8818662686362 | etot = -18.1343379827812 +400000 ekin = 2.90983153702367 | erot = 1.84033842076742 | epot = -22.8234620217339 | etot = -18.0732920639428 +401000 ekin = 2.82193337892224 | erot = 1.6578555593453 | epot = -22.7432945990589 | etot = -18.2635056607914 +402000 ekin = 2.71231263059642 | erot = 1.81039261887858 | epot = -22.6593739244624 | etot = -18.1366686749874 +403000 ekin = 2.66036084604537 | erot = 2.02498533176239 | epot = -22.6001656022283 | etot = -17.9148194244206 +404000 ekin = 2.57068790240532 | erot = 1.93095594974712 | epot = -22.5470237392586 | etot = -18.0453798871062 +405000 ekin = 2.56561221793731 | erot = 1.68739793089187 | epot = -22.480605837446 | etot = -18.2275956886168 +406000 ekin = 2.49833625235123 | erot = 1.48188239687454 | epot = -22.4539596863985 | etot = -18.4737410371727 +407000 ekin = 2.49021560270503 | erot = 1.58928602542158 | epot = -22.4700632657781 | etot = -18.3905616376515 +408000 ekin = 2.38021871164252 | erot = 1.73637964468713 | epot = -22.4959988290514 | etot = -18.3794004727217 +409000 ekin = 2.29461436770134 | erot = 1.95814824220593 | epot = -22.5206422995264 | etot = -18.2678796896191 +410000 ekin = 2.25736852989509 | erot = 2.37993089507073 | epot = -22.5486602508665 | etot = -17.9113608259006 +411000 ekin = 2.21596387204284 | erot = 2.74396072623451 | epot = -22.583881506389 | etot = -17.6239569081116 +412000 ekin = 2.20994969108704 | erot = 2.86593591747043 | epot = -22.6211739699294 | etot = -17.5452883613719 +413000 ekin = 2.24794753023264 | erot = 3.00088801127007 | epot = -22.6476708665279 | etot = -17.3988353250252 +414000 ekin = 2.14160819513188 | erot = 3.01120724411838 | epot = -22.6376025284285 | etot = -17.4847870891782 +415000 ekin = 2.14491177835012 | erot = 2.9321520286022 | epot = -22.590258571887 | etot = -17.5131947649346 +416000 ekin = 2.10193769123488 | erot = 2.9810162412694 | epot = -22.5118964710203 | etot = -17.428942538516 +417000 ekin = 2.07066635663257 | erot = 2.60488497680181 | epot = -22.4065047924712 | etot = -17.7309534590368 +418000 ekin = 2.07740574841324 | erot = 2.73315084489172 | epot = -22.2898027885341 | etot = -17.4792461952291 +419000 ekin = 1.98085199943438 | erot = 2.44747426745328 | epot = -22.1631336837142 | etot = -17.7348074168266 +420000 ekin = 1.95880289350343 | erot = 2.55129347690091 | epot = -22.0482798158308 | etot = -17.5381834454264 +421000 ekin = 1.99828966251063 | erot = 2.20799196393452 | epot = -21.939552558565 | etot = -17.7332709321198 +422000 ekin = 1.93529999466693 | erot = 2.35358466371903 | epot = -21.8587107341243 | etot = -17.5698260757383 +423000 ekin = 1.84611594143483 | erot = 2.25228565887447 | epot = -21.8206559909772 | etot = -17.7222543906679 +424000 ekin = 1.92830552207793 | erot = 1.92697824358691 | epot = -21.777972970412 | etot = -17.9226892047471 +425000 ekin = 1.87968918412308 | erot = 2.04838530467779 | epot = -21.7345809752814 | etot = -17.8065064864805 +426000 ekin = 1.8556412970146 | erot = 2.13991381782217 | epot = -21.7013928959338 | etot = -17.705837781097 +427000 ekin = 1.86146118829918 | erot = 2.21385079035769 | epot = -21.6794945474638 | etot = -17.6041825688069 +428000 ekin = 1.93768082509308 | erot = 2.13363270684652 | epot = -21.6773435664085 | etot = -17.6060300344689 +429000 ekin = 1.99945365892738 | erot = 2.19562243163489 | epot = -21.7054036465602 | etot = -17.5103275559979 +430000 ekin = 2.09718842591563 | erot = 2.3463320213618 | epot = -21.7371065581007 | etot = -17.2935861108232 +431000 ekin = 2.17999939901921 | erot = 2.30896770967013 | epot = -21.7414717361359 | etot = -17.2525046274466 +432000 ekin = 2.25849803136377 | erot = 2.37380554728505 | epot = -21.7217776472071 | etot = -17.0894740685582 +433000 ekin = 2.24429029360165 | erot = 2.44429429006342 | epot = -21.7017276929565 | etot = -17.0131431092914 +434000 ekin = 2.35406385747883 | erot = 2.4892079011312 | epot = -21.700781219286 | etot = -16.8575094606759 +435000 ekin = 2.24737880153531 | erot = 2.4659516348531 | epot = -21.7063339873009 | etot = -16.9930035509125 +436000 ekin = 2.23230082302258 | erot = 2.42669718967156 | epot = -21.7123927262194 | etot = -17.0533947135252 +437000 ekin = 2.18383665113533 | erot = 2.24664794927378 | epot = -21.7330413026265 | etot = -17.3025567022174 +438000 ekin = 2.12966913497234 | erot = 2.37196465183249 | epot = -21.7485872315853 | etot = -17.2469534447805 +439000 ekin = 2.09098898533768 | erot = 2.12933040903342 | epot = -21.7361412880266 | etot = -17.5158218936555 +440000 ekin = 2.10148571824467 | erot = 2.27793618592804 | epot = -21.7175254276831 | etot = -17.3381035235104 +441000 ekin = 2.15532867982074 | erot = 2.31865640213706 | epot = -21.6981903134064 | etot = -17.2242052314486 +442000 ekin = 2.09243597225367 | erot = 2.72841000678813 | epot = -21.6523738209046 | etot = -16.8315278418628 +443000 ekin = 2.15730367932181 | erot = 2.62581799220039 | epot = -21.5875809663666 | etot = -16.8044592948444 +444000 ekin = 2.18263017921483 | erot = 2.37014829408738 | epot = -21.504824150884 | etot = -16.9520456775818 +445000 ekin = 2.05145531635821 | erot = 2.17678227962618 | epot = -21.4326062625765 | etot = -17.2043686665921 +446000 ekin = 2.01020948431942 | erot = 2.37374422099264 | epot = -21.3645246084936 | etot = -16.9805709031815 +447000 ekin = 1.89588317933144 | erot = 2.4528908983781 | epot = -21.2952162464884 | etot = -16.9464421687789 +448000 ekin = 1.94918640966662 | erot = 2.39703928139391 | epot = -21.2255467455683 | etot = -16.8793210545077 +449000 ekin = 1.91481408982834 | erot = 2.28318705908368 | epot = -21.1543411876569 | etot = -16.9563400387449 +450000 ekin = 1.87784973555253 | erot = 2.1248579551631 | epot = -21.1046206355142 | etot = -17.1019129447986 +451000 ekin = 1.97352148815437 | erot = 1.86756984773945 | epot = -21.0797511236577 | etot = -17.2386597877639 +452000 ekin = 2.04286189285633 | erot = 1.80786168372332 | epot = -21.0697245816185 | etot = -17.2190010050389 +453000 ekin = 2.1384860647166 | erot = 1.67376501662041 | epot = -21.0904747395762 | etot = -17.2782236582392 +454000 ekin = 2.15164945191103 | erot = 2.04932890222847 | epot = -21.1143650676537 | etot = -16.9133867135142 +455000 ekin = 2.19477985095236 | erot = 2.16695764653243 | epot = -21.1370563835237 | etot = -16.7753188860389 +456000 ekin = 2.19740261168692 | erot = 2.10215601431886 | epot = -21.1403905144291 | etot = -16.8408318884233 +457000 ekin = 2.20601557977637 | erot = 2.13174146926998 | epot = -21.1647757949628 | etot = -16.8270187459165 +458000 ekin = 2.22693497466223 | erot = 2.00297660996761 | epot = -21.2133843445383 | etot = -16.9834727599084 +459000 ekin = 2.40306935261522 | erot = 2.07528469876346 | epot = -21.2759346114691 | etot = -16.7975805600904 +460000 ekin = 2.40922164106694 | erot = 2.23665563054137 | epot = -21.352281719657 | etot = -16.7064044480486 +461000 ekin = 2.42000759716796 | erot = 2.33121048923215 | epot = -21.4035924354774 | etot = -16.6523743490773 +462000 ekin = 2.40697031331563 | erot = 2.14275899197066 | epot = -21.4310008578854 | etot = -16.8812715525991 +463000 ekin = 2.27880926024471 | erot = 1.9450755692431 | epot = -21.4477328212938 | etot = -17.223847991806 +464000 ekin = 2.26372093546448 | erot = 1.71662964564964 | epot = -21.4283876808071 | etot = -17.448037099693 +465000 ekin = 2.24118575319934 | erot = 1.89668392003691 | epot = -21.4003434057031 | etot = -17.2624737324669 +466000 ekin = 2.31013461832327 | erot = 2.00757055155837 | epot = -21.3608207821978 | etot = -17.0431156123162 +467000 ekin = 2.4339696791395 | erot = 2.21874571911994 | epot = -21.3053258443236 | etot = -16.6526104460642 +468000 ekin = 2.41021440017844 | erot = 1.97479498639513 | epot = -21.233460271117 | etot = -16.8484508845435 +469000 ekin = 2.31578531471236 | erot = 1.99784256139238 | epot = -21.1821517028579 | etot = -16.8685238267532 +470000 ekin = 2.20506875315387 | erot = 1.87887773816032 | epot = -21.1430826832857 | etot = -17.0591361919715 +471000 ekin = 2.13628837828128 | erot = 1.99677754816705 | epot = -21.1290504063502 | etot = -16.9959844799019 +472000 ekin = 2.10129418295658 | erot = 2.2405661236519 | epot = -21.1431228234939 | etot = -16.8012625168854 +473000 ekin = 2.15627273414978 | erot = 2.19993171978119 | epot = -21.1733300414642 | etot = -16.8171255875332 +474000 ekin = 2.14076076010815 | erot = 2.25446359877068 | epot = -21.221006263287 | etot = -16.8257819044082 +475000 ekin = 2.13812755485179 | erot = 2.40498819643 | epot = -21.2865391851112 | etot = -16.7434234338294 +476000 ekin = 2.06858808991819 | erot = 2.38860590776937 | epot = -21.3434845601286 | etot = -16.8862905624411 +477000 ekin = 2.07006440492054 | erot = 2.75406570213518 | epot = -21.3922756308481 | etot = -16.5681455237924 +478000 ekin = 2.18444735013641 | erot = 2.70772307923246 | epot = -21.4343815992348 | etot = -16.5422111698659 +479000 ekin = 2.19942421685254 | erot = 3.01662715265702 | epot = -21.4597482066207 | etot = -16.2436968371111 +480000 ekin = 2.0967634494608 | erot = 2.92438195103725 | epot = -21.4845635218897 | etot = -16.4634181213917 +481000 ekin = 2.05435750946167 | erot = 2.89946489225791 | epot = -21.5058659565645 | etot = -16.5520435548449 +482000 ekin = 1.93906176361666 | erot = 2.94002477322929 | epot = -21.5133252549456 | etot = -16.6342387180996 +483000 ekin = 1.92495432631112 | erot = 3.07385412342424 | epot = -21.5077333577219 | etot = -16.5089249079865 +484000 ekin = 1.92789828975046 | erot = 3.32856329414662 | epot = -21.5066449871573 | etot = -16.2501834032602 +485000 ekin = 1.91268771816293 | erot = 3.09586191791501 | epot = -21.4833052647976 | etot = -16.4747556287196 +486000 ekin = 1.78380043967851 | erot = 3.03494358258128 | epot = -21.4585833289245 | etot = -16.6398393066647 +487000 ekin = 1.66173050700684 | erot = 2.86000419946662 | epot = -21.4169307099541 | etot = -16.8951960034807 +488000 ekin = 1.6861803912259 | erot = 2.81632446798658 | epot = -21.3632748840396 | etot = -16.8607700248271 +489000 ekin = 1.70799546417837 | erot = 2.42402499535219 | epot = -21.2867408576365 | etot = -17.1547203981059 +490000 ekin = 1.76758231238948 | erot = 2.12271247808917 | epot = -21.2077046249558 | etot = -17.3174098344771 +491000 ekin = 1.76306663296675 | erot = 2.86063070746491 | epot = -21.1723403735264 | etot = -16.5486430330947 +492000 ekin = 1.76846685645936 | erot = 2.89751715915282 | epot = -21.1637728122907 | etot = -16.4977887966785 +493000 ekin = 1.78426656200509 | erot = 3.00701255652278 | epot = -21.177366494112 | etot = -16.3860873755841 +494000 ekin = 1.86551817373627 | erot = 2.87131917289129 | epot = -21.202525065023 | etot = -16.4656877183955 +495000 ekin = 1.90523259261305 | erot = 3.14209453322629 | epot = -21.199815438883 | etot = -16.1524883130437 +496000 ekin = 1.98335126636148 | erot = 2.98540814212653 | epot = -21.1906478493248 | etot = -16.2218884408368 +497000 ekin = 2.06634825728685 | erot = 2.95896590871823 | epot = -21.1621551542808 | etot = -16.1368409882758 +498000 ekin = 2.1527240028484 | erot = 3.02117382743694 | epot = -21.1193839391164 | etot = -15.9454861088311 +499000 ekin = 2.17953814058362 | erot = 2.7956528806284 | epot = -21.1071993938559 | etot = -16.1320083726439 +500000 ekin = 2.18279625505131 | erot = 2.73392245688628 | epot = -21.1153073171068 | etot = -16.1985886051692 +501000 ekin = 2.14934456304168 | erot = 3.04941214942239 | epot = -21.1511220012823 | etot = -15.9523652888182 +502000 ekin = 2.24815210672164 | erot = 3.29370999045842 | epot = -21.191424172631 | etot = -15.649562075451 +503000 ekin = 2.24373540198307 | erot = 3.32111123848707 | epot = -21.2742763532379 | etot = -15.7094297127677 +504000 ekin = 2.2380398968446 | erot = 3.0991412841911 | epot = -21.3733619536839 | etot = -16.0361807726482 +505000 ekin = 2.30102605486345 | erot = 3.19612982312041 | epot = -21.4437932084701 | etot = -15.9466373304862 +506000 ekin = 2.36370831780387 | erot = 3.19995831891699 | epot = -21.4937378126654 | etot = -15.9300711759445 +507000 ekin = 2.42840177155352 | erot = 2.81713782658399 | epot = -21.5299907326272 | etot = -16.2844511344897 +508000 ekin = 2.3496800529995 | erot = 2.32969767190605 | epot = -21.5629586677094 | etot = -16.8835809428039 +509000 ekin = 2.31587277784011 | erot = 2.32044150422015 | epot = -21.5800976653978 | etot = -16.9437833833375 +510000 ekin = 2.39415651583834 | erot = 2.32489194511628 | epot = -21.5909228684583 | etot = -16.8718744075037 +511000 ekin = 2.37917219486121 | erot = 2.25376804515916 | epot = -21.6001349490033 | etot = -16.967194708983 +512000 ekin = 2.37938693355446 | erot = 1.92023885988138 | epot = -21.6111071917155 | etot = -17.3114813982796 +513000 ekin = 2.4068585795957 | erot = 2.08600293524445 | epot = -21.6155439119537 | etot = -17.1226823971136 +514000 ekin = 2.46724209327195 | erot = 2.20949952828796 | epot = -21.6418209909607 | etot = -16.9650793694008 +515000 ekin = 2.44642692672663 | erot = 2.02689318439863 | epot = -21.6526616938248 | etot = -17.1793415826996 +516000 ekin = 2.34670203308752 | erot = 2.15396125943245 | epot = -21.6543094777108 | etot = -17.1536461851908 +517000 ekin = 2.33878155191648 | erot = 2.33294662418984 | epot = -21.6421766473136 | etot = -16.9704484712073 +518000 ekin = 2.31107655587532 | erot = 2.15491971030968 | epot = -21.6319254773268 | etot = -17.1659292111418 +519000 ekin = 2.29496119138257 | erot = 2.00492803313419 | epot = -21.6347632719486 | etot = -17.3348740474319 +520000 ekin = 2.15339792107183 | erot = 2.04457004756215 | epot = -21.6507830510492 | etot = -17.4528150824152 +521000 ekin = 2.20801983612424 | erot = 2.16352250997097 | epot = -21.6715366002404 | etot = -17.2999942541452 +522000 ekin = 2.28349511901188 | erot = 2.12203826388418 | epot = -21.7067045500198 | etot = -17.3011711671237 +523000 ekin = 2.28326140498731 | erot = 2.24730546524176 | epot = -21.7500540285239 | etot = -17.2194871582948 +524000 ekin = 2.41430391300397 | erot = 2.30243275419766 | epot = -21.7887659971603 | etot = -17.0720293299587 +525000 ekin = 2.46563871852188 | erot = 2.61576568534199 | epot = -21.8311918688001 | etot = -16.7497874649362 +526000 ekin = 2.44766866227825 | erot = 2.73251608599186 | epot = -21.8542594932618 | etot = -16.6740747449916 +527000 ekin = 2.49415128662349 | erot = 2.97647354160827 | epot = -21.8654961412296 | etot = -16.3948713129978 +528000 ekin = 2.63765981818831 | erot = 2.90145202540003 | epot = -21.8539949982376 | etot = -16.3148831546493 +529000 ekin = 2.61312965886424 | erot = 2.63810638896208 | epot = -21.812302902124 | etot = -16.5610668542976 +530000 ekin = 2.61679294703744 | erot = 2.67053467520177 | epot = -21.7690607572615 | etot = -16.4817331350223 +531000 ekin = 2.48476384385704 | erot = 2.71653952081309 | epot = -21.7165365440457 | etot = -16.5152331793756 +532000 ekin = 2.48793546388986 | erot = 2.65738787716549 | epot = -21.6564484956905 | etot = -16.5111251546351 +533000 ekin = 2.41456215119459 | erot = 2.64489299438354 | epot = -21.639072482786 | etot = -16.5796173372078 +534000 ekin = 2.29777827242778 | erot = 2.74873035111879 | epot = -21.6608745386251 | etot = -16.6143659150785 +535000 ekin = 2.26088917727546 | erot = 2.83473610922371 | epot = -21.6981866268834 | etot = -16.6025613403843 +536000 ekin = 2.20131769719344 | erot = 2.88353145322202 | epot = -21.755248482858 | etot = -16.6703993324425 +537000 ekin = 2.13082565508333 | erot = 2.91286112998273 | epot = -21.7996526043394 | etot = -16.7559658192733 +538000 ekin = 2.05764519091759 | erot = 2.95211539945559 | epot = -21.8281285512857 | etot = -16.8183679609125 +539000 ekin = 1.97437084021552 | erot = 2.9097074061232 | epot = -21.8443187140803 | etot = -16.9602404677416 +540000 ekin = 1.95684111980203 | erot = 2.5383191039217 | epot = -21.8503067819182 | etot = -17.3551465581945 +541000 ekin = 2.01269488661909 | erot = 2.53569793957034 | epot = -21.8275993102503 | etot = -17.2792064840608 +542000 ekin = 2.03504454490702 | erot = 2.82348341864015 | epot = -21.8036330964533 | etot = -16.9451051329062 +543000 ekin = 2.03020807235322 | erot = 3.03370589872126 | epot = -21.8016375466952 | etot = -16.7377235756207 +544000 ekin = 2.05269052857014 | erot = 2.58799516983488 | epot = -21.8033388274283 | etot = -17.1626531290233 +545000 ekin = 2.15141870706984 | erot = 2.40428159733159 | epot = -21.8230803043774 | etot = -17.267379999976 +546000 ekin = 2.2730009121937 | erot = 2.20572730047347 | epot = -21.8690779560947 | etot = -17.3903497434275 +547000 ekin = 2.35364033678083 | erot = 2.18498069722327 | epot = -21.9465784737244 | etot = -17.4079574397203 +548000 ekin = 2.43307589906691 | erot = 2.42293816342305 | epot = -22.0303494741984 | etot = -17.1743354117084 +549000 ekin = 2.54088590896235 | erot = 2.9095237719503 | epot = -22.1200487075607 | etot = -16.6696390266481 +550000 ekin = 2.56016664627933 | erot = 2.68398103895175 | epot = -22.1766985156474 | etot = -16.9325508304163 +551000 ekin = 2.72417690556182 | erot = 2.72891308441098 | epot = -22.2176306990374 | etot = -16.7645407090646 +552000 ekin = 2.72596785657269 | erot = 2.42255580538622 | epot = -22.2421241890566 | etot = -17.0936005270977 +553000 ekin = 2.78508615614578 | erot = 2.39994410027753 | epot = -22.2425789733829 | etot = -17.0575487169596 +554000 ekin = 2.81568582164755 | erot = 2.30970996795577 | epot = -22.212027345066 | etot = -17.0866315554627 +555000 ekin = 2.79395520813526 | erot = 2.24542312270129 | epot = -22.1601855930767 | etot = -17.1208072622401 +556000 ekin = 2.81007006192488 | erot = 2.29040711319253 | epot = -22.0853198857605 | etot = -16.9848427106431 +557000 ekin = 2.86720343014862 | erot = 2.06281031141602 | epot = -21.9979009255864 | etot = -17.0678871840218 +558000 ekin = 2.75377155929318 | erot = 2.13725587394243 | epot = -21.8668776496783 | etot = -16.9758502164427 +559000 ekin = 2.72157639522917 | erot = 2.20102610126835 | epot = -21.7194344747873 | etot = -16.7968319782898 +560000 ekin = 2.70961845092833 | erot = 2.59816182534515 | epot = -21.5357151296295 | etot = -16.227934853356 +561000 ekin = 2.57949305004174 | erot = 2.96337390027736 | epot = -21.3145814838314 | etot = -15.7717145335123 +562000 ekin = 2.32107059805592 | erot = 2.51143214075166 | epot = -21.0085235339443 | etot = -16.1760207951367 +563000 ekin = 2.24732443728587 | erot = 2.3879005093821 | epot = -20.8154509884486 | etot = -16.1802260417806 +564000 ekin = 2.33791301852595 | erot = 2.68335523927297 | epot = -20.8066084764155 | etot = -15.7853402186166 +565000 ekin = 2.32510209076373 | erot = 2.8508896099138 | epot = -20.6671406909933 | etot = -15.4911489903158 +566000 ekin = 2.20543771892934 | erot = 2.35706719035764 | epot = -20.5538554522387 | etot = -15.9913505429518 +567000 ekin = 2.11804196373779 | erot = 2.40185685943714 | epot = -20.4713035116105 | etot = -15.9514046884356 +568000 ekin = 2.22268682011225 | erot = 2.33307148175166 | epot = -20.3820924859934 | etot = -15.8263341841295 +569000 ekin = 2.09547585997744 | erot = 2.62261207858624 | epot = -20.2691455782377 | etot = -15.551057639674 +570000 ekin = 2.01580186947893 | erot = 2.33698172151258 | epot = -20.1658958603531 | etot = -15.8131122693616 +571000 ekin = 2.08039178219766 | erot = 2.36534037676708 | epot = -20.0857600662143 | etot = -15.6400279072495 +572000 ekin = 2.11927324959301 | erot = 2.30282149950167 | epot = -20.0451987594363 | etot = -15.6231040103417 +573000 ekin = 2.04663917529184 | erot = 2.3397266793933 | epot = -20.0317480451745 | etot = -15.6453821904893 +574000 ekin = 2.09962922460146 | erot = 2.19990447249075 | epot = -20.0660831814167 | etot = -15.7665494843245 +575000 ekin = 2.2724213043473 | erot = 2.2560950849323 | epot = -20.1489560418924 | etot = -15.6204396526128 +576000 ekin = 2.39016715864533 | erot = 2.22255127128227 | epot = -20.2603613797455 | etot = -15.6476429498179 +577000 ekin = 2.3641256374076 | erot = 2.30198986937696 | epot = -20.3752615554293 | etot = -15.7091460486447 +578000 ekin = 2.49125580710772 | erot = 2.4266078622766 | epot = -20.502520702598 | etot = -15.5846570332137 +579000 ekin = 2.56165048094701 | erot = 2.83228223321267 | epot = -20.636891122234 | etot = -15.2429584080743 +580000 ekin = 2.5985707631887 | erot = 2.86537715884212 | epot = -20.7281657529396 | etot = -15.2642178309088 +581000 ekin = 2.75751410053994 | erot = 3.201023040261 | epot = -20.7812637399727 | etot = -14.8227265991717 +582000 ekin = 2.72186433456447 | erot = 2.73127793091817 | epot = -20.8119294300411 | etot = -15.3587871645585 +583000 ekin = 2.62273499225684 | erot = 2.46109328120281 | epot = -20.82747146712 | etot = -15.7436431936604 +584000 ekin = 2.65791178050006 | erot = 2.52854330537007 | epot = -20.8318022222691 | etot = -15.645347136399 +585000 ekin = 2.61150125120866 | erot = 2.75251814406213 | epot = -20.8423541781131 | etot = -15.4783347828423 +586000 ekin = 2.56490529514568 | erot = 2.76819989101126 | epot = -20.8235905183123 | etot = -15.4904853321554 +587000 ekin = 2.44377479420657 | erot = 2.55313165140451 | epot = -20.787396769062 | etot = -15.7904903234509 +588000 ekin = 2.54600679288766 | erot = 2.00966564099397 | epot = -20.7414898497507 | etot = -16.185817415869 +589000 ekin = 2.42615788479235 | erot = 1.87395944544066 | epot = -20.7098613915245 | etot = -16.4097440612915 +590000 ekin = 2.42016761405663 | erot = 1.71977054763906 | epot = -20.682469148408 | etot = -16.5425309867123 +591000 ekin = 2.38760737800274 | erot = 1.84146371886645 | epot = -20.6722800899364 | etot = -16.4432089930672 +592000 ekin = 2.31657054464672 | erot = 1.96505693643487 | epot = -20.7031666775492 | etot = -16.4215391964676 +593000 ekin = 2.23530102205172 | erot = 1.81162578854723 | epot = -20.7586825210074 | etot = -16.7117557104085 +594000 ekin = 2.21499618339367 | erot = 1.98026347110265 | epot = -20.8347835084303 | etot = -16.6395238539339 +595000 ekin = 2.1735109206856 | erot = 2.27153694538259 | epot = -20.9049251653826 | etot = -16.4598772993144 +596000 ekin = 2.13536721422193 | erot = 2.30838064667278 | epot = -20.9560792436845 | etot = -16.5123313827898 +597000 ekin = 2.05769259414588 | erot = 2.38187665146498 | epot = -20.9894852475388 | etot = -16.5499160019279 +598000 ekin = 2.05674814899196 | erot = 2.42014079217233 | epot = -21.0044596830553 | etot = -16.527570741891 +599000 ekin = 1.95864026709732 | erot = 2.39995075981931 | epot = -20.9740626757897 | etot = -16.6154716488731 +600000 ekin = 1.92217253864592 | erot = 2.27990516657273 | epot = -20.9285242414045 | etot = -16.7264465361859 +601000 ekin = 1.98018146832032 | erot = 2.20890815410652 | epot = -20.8846332261986 | etot = -16.6955436037718 +602000 ekin = 1.9018407158324 | erot = 2.15913830500077 | epot = -20.8542535717533 | etot = -16.7932745509201 +603000 ekin = 1.874147854724 | erot = 2.20472694083471 | epot = -20.8408046427066 | etot = -16.7619298471479 +604000 ekin = 1.8956696755394 | erot = 2.33936411504487 | epot = -20.8324704464838 | etot = -16.5974366558996 +605000 ekin = 1.90221219714077 | erot = 2.24714804248294 | epot = -20.8240875666932 | etot = -16.6747273270695 +606000 ekin = 1.98126421387451 | erot = 2.18362681345851 | epot = -20.831816133263 | etot = -16.6669251059299 +607000 ekin = 1.96256992421002 | erot = 2.31466128891675 | epot = -20.842219228341 | etot = -16.5649880152142 +608000 ekin = 2.00857732853911 | erot = 2.35246654785901 | epot = -20.8480147460981 | etot = -16.4869708696999 +609000 ekin = 1.95325682031733 | erot = 2.81335207348493 | epot = -20.8594200048109 | etot = -16.0928111110087 +610000 ekin = 1.98193326810055 | erot = 2.88259052339692 | epot = -20.8472840007382 | etot = -15.9827602092408 +611000 ekin = 2.04137421596164 | erot = 2.49925666829906 | epot = -20.8306415233202 | etot = -16.2900106390595 +612000 ekin = 2.16269789015095 | erot = 2.70058773214408 | epot = -20.7942268006608 | etot = -15.9309411783658 +613000 ekin = 2.06529168540845 | erot = 2.42568351626004 | epot = -20.7614875640894 | etot = -16.2705123624209 +614000 ekin = 2.13372547058354 | erot = 2.26794536225561 | epot = -20.7223835113478 | etot = -16.3207126785086 +615000 ekin = 2.15900283469833 | erot = 2.41796083425713 | epot = -20.6594009316023 | etot = -16.0824372626469 +616000 ekin = 2.18075700318115 | erot = 2.25199751704729 | epot = -20.6022951429054 | etot = -16.169540622677 +617000 ekin = 2.15965098363287 | erot = 2.22906613418701 | epot = -20.5852528289988 | etot = -16.1965357111789 +618000 ekin = 2.23225625672999 | erot = 2.44686544718971 | epot = -20.610224970018 | etot = -15.9311032660983 +619000 ekin = 2.2697545490367 | erot = 2.3428925387803 | epot = -20.6719638155438 | etot = -16.0593167277268 +620000 ekin = 2.30973430443507 | erot = 2.69227064537985 | epot = -20.7701978809869 | etot = -15.768192931172 +621000 ekin = 2.47203322805299 | erot = 3.06119226990014 | epot = -20.9146158917174 | etot = -15.3813903937642 +622000 ekin = 2.6234827456027 | erot = 3.16275527232546 | epot = -21.0868239893472 | etot = -15.3005859714191 +623000 ekin = 2.67387060573034 | erot = 3.22531872328047 | epot = -21.2795790465567 | etot = -15.3803897175459 +624000 ekin = 2.77334044145805 | erot = 3.19930974567982 | epot = -21.4804753178395 | etot = -15.5078251307016 +625000 ekin = 2.82230466072525 | erot = 2.9747199185102 | epot = -21.6768467596146 | etot = -15.8798221803791 +626000 ekin = 2.97306496702218 | erot = 3.02810006646603 | epot = -21.8368791799807 | etot = -15.8357141464924 +627000 ekin = 2.9396359895921 | erot = 3.11546514885661 | epot = -21.9295648605412 | etot = -15.8744637220925 +628000 ekin = 2.94675401744143 | erot = 2.87563053224012 | epot = -21.9734618105417 | etot = -16.1510772608602 +629000 ekin = 2.93549647211201 | erot = 2.94179551334381 | epot = -21.9629357939838 | etot = -16.085643808528 +630000 ekin = 2.968513495898 | erot = 2.66241758633549 | epot = -21.936706782 | etot = -16.3057756997665 +631000 ekin = 2.97170810029475 | erot = 2.9278488835795 | epot = -21.9408587478556 | etot = -16.0413017639814 +632000 ekin = 3.00915408594527 | erot = 3.03331194667432 | epot = -21.9662975867255 | etot = -15.923831554106 +633000 ekin = 3.15130786380797 | erot = 2.90447111403471 | epot = -21.9802035040982 | etot = -15.9244245262556 +634000 ekin = 3.0872430722561 | erot = 3.06470523223815 | epot = -21.9813618086071 | etot = -15.8294135041129 +635000 ekin = 3.09485256628968 | erot = 3.05293629484995 | epot = -21.9761085643253 | etot = -15.8283197031856 +636000 ekin = 3.18833676246128 | erot = 3.09853352594568 | epot = -21.9262309231053 | etot = -15.6393606346983 +637000 ekin = 3.17249776983439 | erot = 2.76836567164458 | epot = -21.846318761896 | etot = -15.905455320417 +638000 ekin = 3.15773051904035 | erot = 2.74718314777864 | epot = -21.752103466865 | etot = -15.847189800046 +639000 ekin = 3.08619022126289 | erot = 2.75291211878194 | epot = -21.6198807004768 | etot = -15.780778360432 +640000 ekin = 3.13541342359622 | erot = 2.75186869517613 | epot = -21.4236473324242 | etot = -15.5363652136518 +641000 ekin = 2.97070406886304 | erot = 2.53928201823129 | epot = -21.2113872532507 | etot = -15.7014011661563 +642000 ekin = 2.96213641788666 | erot = 2.46548060107455 | epot = -20.9928030195292 | etot = -15.565186000568 +643000 ekin = 2.84219149582808 | erot = 2.30604210385216 | epot = -20.7796379309879 | etot = -15.6314043313077 +644000 ekin = 2.73987448812119 | erot = 1.92488908230349 | epot = -20.5971129650468 | etot = -15.9323493946221 +645000 ekin = 2.66964682664619 | erot = 2.17741731737593 | epot = -20.4501395419023 | etot = -15.6030753978801 +646000 ekin = 2.55685727423959 | erot = 1.94955682330733 | epot = -20.3484174743042 | etot = -15.8420033767573 +647000 ekin = 2.36548817737629 | erot = 2.05467058240502 | epot = -20.2308525146957 | etot = -15.8106937549144 +648000 ekin = 2.31008857244622 | erot = 1.85050053837879 | epot = -20.1170577319191 | etot = -15.9564686210941 +649000 ekin = 2.2820502586928 | erot = 1.71263708698589 | epot = -20.0254728385503 | etot = -16.0307854928716 +650000 ekin = 2.21196677463666 | erot = 1.82025099236574 | epot = -19.9537436999668 | etot = -15.9215259329644 +651000 ekin = 2.17096351970662 | erot = 1.64111059964138 | epot = -19.893946125439 | etot = -16.081872006091 +652000 ekin = 2.24485056260445 | erot = 1.5901592073441 | epot = -19.8559152094387 | etot = -16.0209054394902 +653000 ekin = 2.24348598334208 | erot = 1.56547926791896 | epot = -19.8354995105722 | etot = -16.0265342593112 +654000 ekin = 2.3436705432219 | erot = 1.59100225910908 | epot = -19.8036561058559 | etot = -15.8689833035249 +655000 ekin = 2.33139381348469 | erot = 1.73360745289315 | epot = -19.7790891006602 | etot = -15.7140878342824 +656000 ekin = 2.39082402474884 | erot = 1.66512195058759 | epot = -19.7882728464571 | etot = -15.7323268711207 +657000 ekin = 2.36326494202717 | erot = 1.64634599165851 | epot = -19.8156605115388 | etot = -15.8060495778531 +658000 ekin = 2.37356060304704 | erot = 1.59216090461371 | epot = -19.8647456377851 | etot = -15.8990241301243 +659000 ekin = 2.48069174292956 | erot = 1.49175770497883 | epot = -19.9602607152513 | etot = -15.987811267343 +660000 ekin = 2.43784148373588 | erot = 1.6930424525872 | epot = -20.0982797920099 | etot = -15.9673958556869 +661000 ekin = 2.50127283299443 | erot = 1.90162951574018 | epot = -20.2564772898341 | etot = -15.8535749410995 +662000 ekin = 2.65651409235479 | erot = 1.97694168302421 | epot = -20.4351000172129 | etot = -15.8016442418339 +663000 ekin = 2.59069846598396 | erot = 2.27024751168569 | epot = -20.5951722286015 | etot = -15.7342262509318 +664000 ekin = 2.65199362526649 | erot = 2.41512175478246 | epot = -20.7236956549424 | etot = -15.6565802748934 +665000 ekin = 2.74059693842704 | erot = 2.18558347698565 | epot = -20.836270984044 | etot = -15.9100905686313 +666000 ekin = 2.81567682366713 | erot = 2.34749860597669 | epot = -20.9472815722853 | etot = -15.7841061426415 +667000 ekin = 2.85397277942012 | erot = 2.78444099743799 | epot = -21.051254788865 | etot = -15.4128410120069 +668000 ekin = 2.90295609594963 | erot = 2.67434743985645 | epot = -21.1196454976539 | etot = -15.5423419618478 +669000 ekin = 2.82586988686643 | erot = 2.59996675336095 | epot = -21.1269738870865 | etot = -15.7011372468591 +670000 ekin = 2.79168631386091 | erot = 2.56332899434142 | epot = -21.1062374856384 | etot = -15.7512221774361 +671000 ekin = 2.78377934011114 | erot = 2.65037677108216 | epot = -21.0707534252226 | etot = -15.6365973140293 +672000 ekin = 2.803703333643 | erot = 2.43772748784302 | epot = -21.0308122724576 | etot = -15.7893814509716 +673000 ekin = 2.7691539986881 | erot = 2.51561518037599 | epot = -20.9769263473738 | etot = -15.6921571683097 +674000 ekin = 2.64183624634907 | erot = 2.5509723350789 | epot = -20.9182849770312 | etot = -15.7254763956032 +675000 ekin = 2.62521142757554 | erot = 2.64780321266124 | epot = -20.8750415391238 | etot = -15.602026898887 +676000 ekin = 2.56750452241313 | erot = 2.50976436481691 | epot = -20.8718880077788 | etot = -15.7946191205487 +677000 ekin = 2.54381281980499 | erot = 2.88598144344474 | epot = -20.8743650878296 | etot = -15.4445708245799 +678000 ekin = 2.41460230362231 | erot = 2.74956960106208 | epot = -20.8645099379738 | etot = -15.7003380332894 +679000 ekin = 2.45714396740981 | erot = 2.51630907313239 | epot = -20.8333930763107 | etot = -15.8599400357685 +680000 ekin = 2.39813210053792 | erot = 2.44684074440015 | epot = -20.7887522768163 | etot = -15.9437794318782 +681000 ekin = 2.43918264143157 | erot = 2.34640131965743 | epot = -20.7476808113825 | etot = -15.9620968502935 +682000 ekin = 2.35991514290774 | erot = 2.52582496731663 | epot = -20.6783381667257 | etot = -15.7925980565014 +683000 ekin = 2.52475831935489 | erot = 2.43032542841516 | epot = -20.5982055545538 | etot = -15.6431218067838 +684000 ekin = 2.58660934635455 | erot = 2.11878822836128 | epot = -20.4924135763664 | etot = -15.7870160016506 +685000 ekin = 2.55154119483619 | erot = 1.73486584185217 | epot = -20.382217510981 | etot = -16.0958104742926 +686000 ekin = 2.63111018797726 | erot = 1.47730091117236 | epot = -20.3126109077782 | etot = -16.2041998086286 +687000 ekin = 2.6396968201908 | erot = 1.4733230185728 | epot = -20.2996486685943 | etot = -16.1866288298307 +688000 ekin = 2.7234920794771 | erot = 1.29409931094963 | epot = -20.3234627588047 | etot = -16.305871368378 +689000 ekin = 2.73079979716428 | erot = 1.56006726489594 | epot = -20.4074074566833 | etot = -16.1165403946231 +690000 ekin = 2.8886213899704 | erot = 1.53763438603365 | epot = -20.5271307060396 | etot = -16.1008749300355 +691000 ekin = 2.93184490556377 | erot = 1.68041505604324 | epot = -20.6817002649671 | etot = -16.0694403033601 +692000 ekin = 3.039651675882 | erot = 1.53360102419162 | epot = -20.8394269437995 | etot = -16.2661742437259 +693000 ekin = 3.11332037021243 | erot = 1.78276814996248 | epot = -20.9856322860979 | etot = -16.089543765923 +694000 ekin = 3.26591256423344 | erot = 1.83297982799396 | epot = -21.1162583961221 | etot = -16.0173660038947 +695000 ekin = 3.39944935277107 | erot = 1.85369820811796 | epot = -21.210977736514 | etot = -15.957830175625 +696000 ekin = 3.30343203418313 | erot = 1.83180202140663 | epot = -21.2772827777974 | etot = -16.1420487222076 +697000 ekin = 3.22977317647567 | erot = 1.99511551134629 | epot = -21.3085920420921 | etot = -16.0837033542702 +698000 ekin = 3.36545228088424 | erot = 1.93865151714 | epot = -21.292469671287 | etot = -15.9883658732627 +699000 ekin = 3.26727101649057 | erot = 2.00750907689842 | epot = -21.2347192164131 | etot = -15.9599391230241 +700000 ekin = 3.23373130843466 | erot = 1.9581479646034 | epot = -21.1439766208008 | etot = -15.9520973477627 +701000 ekin = 3.07791756459623 | erot = 1.84629538321642 | epot = -21.0368350139915 | etot = -16.1126220661789 +702000 ekin = 2.95524336171478 | erot = 2.05334887389019 | epot = -20.9320932298122 | etot = -15.9235009942072 +703000 ekin = 2.81685700197359 | erot = 2.30798807393509 | epot = -20.8529482411059 | etot = -15.7281031651972 +704000 ekin = 2.78603745694898 | erot = 2.41032504549238 | epot = -20.7817305926661 | etot = -15.5853680902247 +705000 ekin = 2.82734195960174 | erot = 2.58886515581029 | epot = -20.705486127934 | etot = -15.289279012522 +706000 ekin = 2.69252213631 | erot = 2.87186287347272 | epot = -20.6341395720105 | etot = -15.0697545622277 +707000 ekin = 2.67677781124248 | erot = 2.61015441384283 | epot = -20.5829958432681 | etot = -15.2960636181828 +708000 ekin = 2.61607470121115 | erot = 2.52638154954373 | epot = -20.5707989768076 | etot = -15.4283427260527 +709000 ekin = 2.66476396394733 | erot = 2.77686126060184 | epot = -20.5966805252114 | etot = -15.1550553006623 +710000 ekin = 2.7247375394434 | erot = 3.01436891653811 | epot = -20.6381576133419 | etot = -14.8990511573603 +711000 ekin = 2.73828751365585 | erot = 2.9608710490951 | epot = -20.6834857916291 | etot = -14.9843272288781 +712000 ekin = 2.62321032142597 | erot = 3.36842837276275 | epot = -20.7033938368061 | etot = -14.7117551426174 +713000 ekin = 2.57840853452372 | erot = 3.23870482700691 | epot = -20.7157410164413 | etot = -14.8986276549107 +714000 ekin = 2.57830571481541 | erot = 3.18574747943729 | epot = -20.7368579407289 | etot = -14.9728047464762 +715000 ekin = 2.55353778251667 | erot = 3.06029471484808 | epot = -20.7547414920981 | etot = -15.1409089947334 +716000 ekin = 2.55549921705027 | erot = 2.85756803731154 | epot = -20.7715752448116 | etot = -15.3585079904498 +717000 ekin = 2.66840960058869 | erot = 3.13695167508786 | epot = -20.7817582371968 | etot = -14.9763969615202 +718000 ekin = 2.70162233045717 | erot = 2.88936608298079 | epot = -20.7821953404605 | etot = -15.1912069270225 +719000 ekin = 2.67856075035688 | erot = 3.06593156988589 | epot = -20.7772381096809 | etot = -15.0327457894382 +720000 ekin = 2.73835391684226 | erot = 3.12606615797135 | epot = -20.7642516702525 | etot = -14.8998315954389 +721000 ekin = 2.83298219908753 | erot = 2.86786361439833 | epot = -20.7356626767529 | etot = -15.034816863267 +722000 ekin = 2.84238954774475 | erot = 3.01300544894819 | epot = -20.6952880713171 | etot = -14.8398930746241 +723000 ekin = 2.83841887662262 | erot = 2.85261974479223 | epot = -20.6504830813446 | etot = -14.9594444599298 +724000 ekin = 3.01277617592975 | erot = 3.09042764557505 | epot = -20.6160634840689 | etot = -14.5128596625641 +725000 ekin = 3.17120635017288 | erot = 2.96143140596348 | epot = -20.5877395535627 | etot = -14.4551017974264 +726000 ekin = 3.20454859904884 | erot = 2.97124869107352 | epot = -20.5737408249942 | etot = -14.3979435348719 +727000 ekin = 3.1984655763458 | erot = 2.7778916861742 | epot = -20.5945168300517 | etot = -14.6181595675317 +728000 ekin = 3.28654276144391 | erot = 2.57414717613077 | epot = -20.6404573492144 | etot = -14.7797674116397 +729000 ekin = 3.34397855520275 | erot = 2.60607683819482 | epot = -20.6877535154518 | etot = -14.7376981220543 +730000 ekin = 3.33088715350252 | erot = 2.65576997467214 | epot = -20.7175880662474 | etot = -14.7309309380727 +731000 ekin = 3.33990502646325 | erot = 2.7896619781734 | epot = -20.7385421874518 | etot = -14.6089751828152 +732000 ekin = 3.27037431476568 | erot = 3.1640408813143 | epot = -20.7088668644647 | etot = -14.2744516683848 +733000 ekin = 3.1606234052805 | erot = 3.37415612395548 | epot = -20.6516575424079 | etot = -14.116878013172 +734000 ekin = 3.09953693998359 | erot = 3.25267070419757 | epot = -20.5803936969362 | etot = -14.228186052755 +735000 ekin = 2.94450728592303 | erot = 2.96857162868846 | epot = -20.4729949298549 | etot = -14.5599160152434 +736000 ekin = 2.79584817651803 | erot = 2.92396692050701 | epot = -20.3407691844261 | etot = -14.620954087401 +737000 ekin = 2.72272921166439 | erot = 3.17345753492486 | epot = -20.1979266935858 | etot = -14.3017399469965 +738000 ekin = 2.5433205678578 | erot = 3.29818161761706 | epot = -20.0303847475411 | etot = -14.1888825620663 +739000 ekin = 2.32323875619892 | erot = 2.93500343249736 | epot = -19.8750675706792 | etot = -14.6168253819829 +740000 ekin = 2.15390188391545 | erot = 2.57318962024234 | epot = -19.7116721317167 | etot = -14.9845806275589 +741000 ekin = 1.95437882697973 | erot = 2.32607517304428 | epot = -19.5750053199851 | etot = -15.2945513199611 +742000 ekin = 1.92783578015083 | erot = 2.13064797487013 | epot = -19.4713087417753 | etot = -15.4128249867543 +743000 ekin = 2.04931727768894 | erot = 2.05953320755502 | epot = -19.3808587546544 | etot = -15.2720082694104 +744000 ekin = 1.97574953400554 | erot = 2.06272487174928 | epot = -19.329223801607 | etot = -15.2907493958521 +745000 ekin = 2.04017863714723 | erot = 1.82427330713395 | epot = -19.329462761853 | etot = -15.4650108175718 +746000 ekin = 2.02395159386132 | erot = 1.96899911255016 | epot = -19.3725184887272 | etot = -15.3795677823157 +747000 ekin = 2.09406854938761 | erot = 1.94863482625799 | epot = -19.4739827252225 | etot = -15.4312793495769 +748000 ekin = 2.29815094637996 | erot = 1.90074449731056 | epot = -19.6283880334726 | etot = -15.4294925897821 +749000 ekin = 2.35637166185844 | erot = 1.88187224436566 | epot = -19.8091245759453 | etot = -15.5708806697212 +750000 ekin = 2.46261791012963 | erot = 1.68915240890083 | epot = -20.005990906907 | etot = -15.8542205878765 +751000 ekin = 2.60407300534169 | erot = 1.90400653681749 | epot = -20.20854709803 | etot = -15.7004675558708 +752000 ekin = 2.6908247014245 | erot = 2.30656368674367 | epot = -20.433005538186 | etot = -15.4356171500178 +753000 ekin = 2.86185352213746 | erot = 2.08508944835071 | epot = -20.6608245815303 | etot = -15.7138816110421 +754000 ekin = 2.98333808215654 | erot = 2.53924444651862 | epot = -20.8729357638506 | etot = -15.3503532351755 +755000 ekin = 3.15712054719953 | erot = 2.80998037917447 | epot = -21.0894092143859 | etot = -15.1223082880119 +756000 ekin = 3.33248676900302 | erot = 2.8531869799705 | epot = -21.269924842092 | etot = -15.0842510931185 +757000 ekin = 3.41680611924902 | erot = 2.92784780738217 | epot = -21.4304548340672 | etot = -15.0858009074361 +758000 ekin = 3.39156382871272 | erot = 2.78356707636024 | epot = -21.5766965986288 | etot = -15.4015656935559 +759000 ekin = 3.43155653282481 | erot = 2.83467624438543 | epot = -21.6891769319693 | etot = -15.4229441547591 +760000 ekin = 3.45801219419676 | erot = 2.61557400116959 | epot = -21.7546703090583 | etot = -15.681084113692 +761000 ekin = 3.37717727044754 | erot = 2.89563755209479 | epot = -21.7892028313228 | etot = -15.5163880087804 +762000 ekin = 3.47824550195028 | erot = 2.79188597259482 | epot = -21.7977512926642 | etot = -15.5276198181191 +763000 ekin = 3.47659880804277 | erot = 2.54885516262679 | epot = -21.7781604169457 | etot = -15.7527064462761 +764000 ekin = 3.45277978719479 | erot = 2.64283550756149 | epot = -21.704446978953 | etot = -15.6088316841967 +765000 ekin = 3.39906272086506 | erot = 2.44961754559284 | epot = -21.595031818652 | etot = -15.7463515521941 +766000 ekin = 3.34001470871222 | erot = 2.39682151597909 | epot = -21.4894395399038 | etot = -15.7526033152125 +767000 ekin = 3.45549704932984 | erot = 2.33544666401054 | epot = -21.3866970636423 | etot = -15.595753350302 +768000 ekin = 3.2619807407099 | erot = 2.45762138127385 | epot = -21.2912857370598 | etot = -15.571683615076 +769000 ekin = 3.16082467479752 | erot = 2.36075087935276 | epot = -21.2103530429967 | etot = -15.6887774888465 +770000 ekin = 3.07645918396866 | erot = 2.49259006307431 | epot = -21.1212342627877 | etot = -15.5521850157448 +771000 ekin = 2.92350840414357 | erot = 2.5627524330496 | epot = -21.0363085296099 | etot = -15.5500476924167 +772000 ekin = 2.75979211106249 | erot = 2.44752256772078 | epot = -20.9381586938684 | etot = -15.7308440150851 +773000 ekin = 2.71511621634628 | erot = 2.32937899997693 | epot = -20.8439731838771 | etot = -15.7994779675539 +774000 ekin = 2.55011810434133 | erot = 2.4833205550091 | epot = -20.7658389533283 | etot = -15.7324002939779 +775000 ekin = 2.41197388502347 | erot = 2.62818884118437 | epot = -20.7179622711123 | etot = -15.6777995449045 +776000 ekin = 2.37508963815622 | erot = 2.44136937227733 | epot = -20.7211512138299 | etot = -15.9046922033964 +777000 ekin = 2.34948686881498 | erot = 2.36213131358752 | epot = -20.7370244755334 | etot = -16.0254062931309 +778000 ekin = 2.29585534902512 | erot = 2.73124120723748 | epot = -20.7683121988633 | etot = -15.7412156426007 +779000 ekin = 2.18150396589516 | erot = 2.72210705119083 | epot = -20.8059074416481 | etot = -15.9022964245621 +780000 ekin = 2.26066885699459 | erot = 2.87221231082939 | epot = -20.8394643204864 | etot = -15.7065831526624 +781000 ekin = 2.27461625652605 | erot = 2.81372031403651 | epot = -20.8757314682942 | etot = -15.7873948977317 +782000 ekin = 2.19892592960427 | erot = 2.61785718560358 | epot = -20.896513130731 | etot = -16.0797300155231 +783000 ekin = 2.22941617588637 | erot = 2.47751279799149 | epot = -20.9183852720846 | etot = -16.2114562982067 +784000 ekin = 2.42718924867981 | erot = 2.81382459332938 | epot = -20.9279105230668 | etot = -15.6868966810576 +785000 ekin = 2.38825632563832 | erot = 2.70987963105489 | epot = -20.9108108361698 | etot = -15.8126748794765 +786000 ekin = 2.44404618711738 | erot = 2.52658585483967 | epot = -20.9041006583268 | etot = -15.9334686163698 +787000 ekin = 2.50702113933265 | erot = 2.2829310580732 | epot = -20.8749015767322 | etot = -16.0849493793263 +788000 ekin = 2.449066668908 | erot = 2.41360841664415 | epot = -20.8341700774429 | etot = -15.9714949918908 +789000 ekin = 2.52045486785602 | erot = 2.52744454804461 | epot = -20.7905656205231 | etot = -15.7426662046225 +790000 ekin = 2.52825818807968 | erot = 2.68548159035131 | epot = -20.7575819502236 | etot = -15.5438421717926 +791000 ekin = 2.64995125141669 | erot = 2.7398749354846 | epot = -20.7349773993635 | etot = -15.3451512124622 +792000 ekin = 2.70397080831142 | erot = 2.64980290799399 | epot = -20.7100100046771 | etot = -15.3562362883717 +793000 ekin = 2.75033294845277 | erot = 2.54340061653004 | epot = -20.7078362971787 | etot = -15.4141027321959 +794000 ekin = 2.86533813114897 | erot = 2.55380338833676 | epot = -20.7048471683322 | etot = -15.2857056488465 +795000 ekin = 2.78119650415392 | erot = 2.2671096734503 | epot = -20.7038606047267 | etot = -15.6555544271225 +796000 ekin = 2.75247729659435 | erot = 1.93248690499328 | epot = -20.7002506155577 | etot = -16.0152864139701 +797000 ekin = 2.87695524377374 | erot = 1.75440457751947 | epot = -20.7015802402501 | etot = -16.0702204189569 +798000 ekin = 2.92176058311451 | erot = 1.87424589751703 | epot = -20.7289229999119 | etot = -15.9329165192803 +799000 ekin = 2.84123141391864 | erot = 1.69781273980121 | epot = -20.7536194869373 | etot = -16.2145753332175 +800000 ekin = 2.88647051776051 | erot = 1.88458846794839 | epot = -20.7813888694617 | etot = -16.0103298837528 +801000 ekin = 2.82188707288349 | erot = 1.97533232918811 | epot = -20.785439046684 | etot = -15.9882196446124 +802000 ekin = 2.80670744878582 | erot = 1.9217082384784 | epot = -20.7694229323805 | etot = -16.0410072451162 +803000 ekin = 2.81917409800211 | erot = 1.86293659025173 | epot = -20.7368809564661 | etot = -16.0547702682123 +804000 ekin = 2.81542679490125 | erot = 1.82483816347956 | epot = -20.7049136915728 | etot = -16.064648733192 +805000 ekin = 2.76621025300973 | erot = 1.80656496128526 | epot = -20.6689552876867 | etot = -16.0961800733917 +806000 ekin = 2.65050365938186 | erot = 2.07564631955327 | epot = -20.6394756033499 | etot = -15.9133256244147 +807000 ekin = 2.55624134566849 | erot = 2.16054307897175 | epot = -20.6134778956027 | etot = -15.8966934709625 +808000 ekin = 2.48738013720894 | erot = 2.3214738917894 | epot = -20.5888178207126 | etot = -15.7799637917143 +809000 ekin = 2.4786273298809 | erot = 2.48498826094782 | epot = -20.5619387083683 | etot = -15.5983231175395 +810000 ekin = 2.39703068581702 | erot = 2.81931500773821 | epot = -20.5424309669724 | etot = -15.3260852734171 +811000 ekin = 2.3788728748584 | erot = 2.69438802886514 | epot = -20.5520463788999 | etot = -15.4787854751764 +812000 ekin = 2.28085047814011 | erot = 2.42485138426983 | epot = -20.5550539173041 | etot = -15.8493520548942 +813000 ekin = 2.25229479784333 | erot = 2.55707080478997 | epot = -20.5502753315573 | etot = -15.740909728924 +814000 ekin = 2.22024450946101 | erot = 2.84053382533205 | epot = -20.5291885807552 | etot = -15.4684102459621 +815000 ekin = 2.14652605610512 | erot = 2.67021357483775 | epot = -20.4999623788213 | etot = -15.6832227478784 +816000 ekin = 2.15941760298178 | erot = 2.59153501297961 | epot = -20.4557339217928 | etot = -15.7047813058314 +817000 ekin = 2.16476188533233 | erot = 2.33413354584406 | epot = -20.3878114616857 | etot = -15.8889160305093 +818000 ekin = 2.23169646758985 | erot = 2.16459446462094 | epot = -20.3094264209637 | etot = -15.9131354887529 +819000 ekin = 2.15183597112987 | erot = 1.96236374628708 | epot = -20.2442212233182 | etot = -16.1300215059012 +820000 ekin = 2.15160519820162 | erot = 1.78654941276898 | epot = -20.1685556064365 | etot = -16.2304009954659 +821000 ekin = 2.11411181703442 | erot = 1.59439007001326 | epot = -20.1045081087122 | etot = -16.3960062216645 +822000 ekin = 2.09578590796817 | erot = 1.82458690696508 | epot = -20.0615873148671 | etot = -16.1412144999339 +823000 ekin = 2.08554311077394 | erot = 1.79122152448742 | epot = -20.05426155862 | etot = -16.1774969233586 +824000 ekin = 2.06608530910562 | erot = 1.83488646651511 | epot = -20.0832229529292 | etot = -16.1822511773085 +825000 ekin = 2.12914321441473 | erot = 2.12189619250084 | epot = -20.129726854944 | etot = -15.8786874480284 +826000 ekin = 2.17617898744283 | erot = 2.29556289596582 | epot = -20.1726463529248 | etot = -15.7009044695161 +827000 ekin = 2.15419331300564 | erot = 2.34308143022498 | epot = -20.2056332381731 | etot = -15.7083584949425 +828000 ekin = 2.20039878821187 | erot = 2.41783518802144 | epot = -20.2229965044052 | etot = -15.6047625281719 +829000 ekin = 2.20314847732563 | erot = 2.56607297380303 | epot = -20.2051061030748 | etot = -15.4358846519461 +830000 ekin = 2.30175185120447 | erot = 2.43964061204034 | epot = -20.1552304697959 | etot = -15.4138380065511 +831000 ekin = 2.24000691994535 | erot = 2.16496177189548 | epot = -20.0860391808212 | etot = -15.6810704889804 +832000 ekin = 2.23825638063332 | erot = 2.25483913353678 | epot = -20.0235934169574 | etot = -15.5304979027873 +833000 ekin = 2.16205349111635 | erot = 1.94237500276366 | epot = -19.98792746414 | etot = -15.88349897026 +834000 ekin = 2.16740768022471 | erot = 1.70564999745791 | epot = -19.9844147815713 | etot = -16.1113571038887 +835000 ekin = 2.17278893541038 | erot = 1.56429512699083 | epot = -20.0201055001643 | etot = -16.2830214377631 +836000 ekin = 2.12097731365439 | erot = 1.73560474622193 | epot = -20.0572346764648 | etot = -16.2006526165885 +837000 ekin = 2.13598638451579 | erot = 1.79213525365431 | epot = -20.0629697156965 | etot = -16.1348480775264 +838000 ekin = 2.15523665997388 | erot = 1.65975767864979 | epot = -20.0531324206636 | etot = -16.23813808204 +839000 ekin = 2.18050335550322 | erot = 1.62185210117962 | epot = -20.0624518040171 | etot = -16.2600963473343 +840000 ekin = 2.26003994524067 | erot = 1.64754456826616 | epot = -20.0987090628811 | etot = -16.1911245493743 +841000 ekin = 2.35849160545659 | erot = 1.45991256461148 | epot = -20.1235761929063 | etot = -16.3051720228382 +842000 ekin = 2.30506950612859 | erot = 1.67704941831981 | epot = -20.1403357838886 | etot = -16.1582168594402 +843000 ekin = 2.2500061210523 | erot = 1.57916412105133 | epot = -20.1787490850449 | etot = -16.3495788429413 +844000 ekin = 2.36131993993639 | erot = 1.7422482396807 | epot = -20.2587879559386 | etot = -16.1552197763215 +845000 ekin = 2.37622491879818 | erot = 1.78604993278495 | epot = -20.3527813128756 | etot = -16.1905064612925 +846000 ekin = 2.34115102661073 | erot = 1.84579845054569 | epot = -20.4555275090993 | etot = -16.2685780319429 +847000 ekin = 2.41159198035449 | erot = 1.92961286076146 | epot = -20.5532540909634 | etot = -16.2120492498474 +848000 ekin = 2.31213774862315 | erot = 2.08278486795981 | epot = -20.6337560180198 | etot = -16.2388334014369 +849000 ekin = 2.30336620270284 | erot = 2.04122209248456 | epot = -20.6821032694946 | etot = -16.3375149743072 +850000 ekin = 2.25629668954034 | erot = 2.18270894613907 | epot = -20.7098894953332 | etot = -16.2708838596538 +851000 ekin = 2.29979938433462 | erot = 2.41406540449308 | epot = -20.7044118358106 | etot = -15.9905470469829 +852000 ekin = 2.26390891815814 | erot = 2.16338375104463 | epot = -20.6569849671616 | etot = -16.2296922979588 +853000 ekin = 2.30424571101269 | erot = 1.99747184850889 | epot = -20.5998336497754 | etot = -16.2981160902538 +854000 ekin = 2.36419736155922 | erot = 2.06846824934134 | epot = -20.5204281972685 | etot = -16.087762586368 +855000 ekin = 2.34728028486071 | erot = 1.93310140620006 | epot = -20.4489431066129 | etot = -16.1685614155521 +856000 ekin = 2.30561682537882 | erot = 1.74682255934551 | epot = -20.3871281777728 | etot = -16.3346887930485 +857000 ekin = 2.27745448387204 | erot = 1.83570056454375 | epot = -20.3461722185291 | etot = -16.2330171701133 +858000 ekin = 2.36509593163705 | erot = 1.75581829580632 | epot = -20.3410559181939 | etot = -16.2201416907505 +859000 ekin = 2.38832938274166 | erot = 1.82095166272796 | epot = -20.3690417944101 | etot = -16.1597607489404 +860000 ekin = 2.52181162102379 | erot = 1.95420940577036 | epot = -20.4478015207828 | etot = -15.9717804939886 +861000 ekin = 2.62858628470775 | erot = 1.82148423675541 | epot = -20.5405427960158 | etot = -16.0904722745526 +862000 ekin = 2.69973060754128 | erot = 1.84887576916202 | epot = -20.662955197763 | etot = -16.1143488210597 +863000 ekin = 2.90205526612742 | erot = 1.9505383034712 | epot = -20.7912991546473 | etot = -15.9387055850487 +864000 ekin = 3.12658816228328 | erot = 1.98858429691928 | epot = -20.8929021658141 | etot = -15.7777297066115 +865000 ekin = 3.16945674700263 | erot = 1.86291391059832 | epot = -20.9419832509072 | etot = -15.9096125933062 +866000 ekin = 3.25216934165261 | erot = 1.97645641207194 | epot = -20.9567552239711 | etot = -15.7281294702465 +867000 ekin = 3.2494503723315 | erot = 1.84073824549774 | epot = -20.9282973760209 | etot = -15.8381087581916 +868000 ekin = 3.07999788772614 | erot = 1.92805224835502 | epot = -20.8706478182271 | etot = -15.862597682146 +869000 ekin = 2.91009138976912 | erot = 1.95537175968477 | epot = -20.7577406936844 | etot = -15.8922775442305 +870000 ekin = 2.98633737341233 | erot = 1.74639234614424 | epot = -20.6193203055692 | etot = -15.8865905860126 +871000 ekin = 2.82797025785063 | erot = 2.2221678986274 | epot = -20.5143766346296 | etot = -15.4642384781516 +872000 ekin = 2.75225970096219 | erot = 2.04685014109629 | epot = -20.419745056361 | etot = -15.6206352143025 +873000 ekin = 2.76508179334976 | erot = 2.0780239133508 | epot = -20.3610564187735 | etot = -15.5179507120729 +874000 ekin = 2.70667266094239 | erot = 2.03935635819004 | epot = -20.3167066993027 | etot = -15.5706776801702 +875000 ekin = 2.75331326518739 | erot = 1.87289863150002 | epot = -20.2923067700679 | etot = -15.6660948733804 +876000 ekin = 2.71618421707332 | erot = 1.89637161128803 | epot = -20.2754390470308 | etot = -15.6628832186694 +877000 ekin = 2.71649559901581 | erot = 2.02021579600109 | epot = -20.2646771674153 | etot = -15.5279657723984 +878000 ekin = 2.62749245340236 | erot = 1.88626086619175 | epot = -20.2836933343764 | etot = -15.7699400147823 +879000 ekin = 2.74884813769589 | erot = 1.75263692861076 | epot = -20.3265216122734 | etot = -15.8250365459667 +880000 ekin = 2.71696155764913 | erot = 1.77313431669201 | epot = -20.4055312116441 | etot = -15.9154353373029 +881000 ekin = 2.78382645158938 | erot = 1.81182472346934 | epot = -20.5191596774775 | etot = -15.9235085024187 +882000 ekin = 2.81130894387557 | erot = 2.09576450580371 | epot = -20.6489904734918 | etot = -15.7419170238125 +883000 ekin = 2.88120316600255 | erot = 2.27294351864347 | epot = -20.7888871990884 | etot = -15.6347405144424 +884000 ekin = 2.90293873255487 | erot = 2.48430131570226 | epot = -20.9203204845748 | etot = -15.5330804363176 +885000 ekin = 2.83822193724247 | erot = 2.33567911137719 | epot = -21.0170580718202 | etot = -15.8431570232006 +886000 ekin = 2.79980127208535 | erot = 2.39879132479705 | epot = -21.1056755206464 | etot = -15.907082923764 +887000 ekin = 2.84559753547752 | erot = 2.23279918443311 | epot = -21.1991974917516 | etot = -16.120800771841 +888000 ekin = 2.78048788087594 | erot = 2.21910506766694 | epot = -21.2985745989321 | etot = -16.2989816503892 +889000 ekin = 2.69583578763822 | erot = 2.42515435306365 | epot = -21.3860199387973 | etot = -16.2650297980954 +890000 ekin = 2.58377832307665 | erot = 2.46763021206624 | epot = -21.4668454924046 | etot = -16.4154369572618 +891000 ekin = 2.65145947657465 | erot = 2.54188813630582 | epot = -21.5059683813089 | etot = -16.3126207684284 +892000 ekin = 2.67593216257268 | erot = 2.30931133615791 | epot = -21.5221026652212 | etot = -16.5368591664906 +893000 ekin = 2.63303791081994 | erot = 2.54633069672419 | epot = -21.5431241050783 | etot = -16.3637554975342 +894000 ekin = 2.67500961491449 | erot = 2.62632956964425 | epot = -21.5659877596137 | etot = -16.264648575055 +895000 ekin = 2.69351100875689 | erot = 2.87253630615196 | epot = -21.5608314238545 | etot = -15.9947841089456 +896000 ekin = 2.73971679868387 | erot = 2.8375196836984 | epot = -21.5599160231104 | etot = -15.9826795407282 +897000 ekin = 2.5902415606045 | erot = 3.14999384860249 | epot = -21.516909346574 | etot = -15.776673937367 +898000 ekin = 2.53463691976883 | erot = 2.86279041479487 | epot = -21.4480578810232 | etot = -16.0506305464595 +899000 ekin = 2.47014007897575 | erot = 2.84092875108416 | epot = -21.4001318574341 | etot = -16.0890630273742 +900000 ekin = 2.41396838915872 | erot = 2.6111943771977 | epot = -21.3171783985112 | etot = -16.2920156321548 +901000 ekin = 2.39217135029546 | erot = 2.42887884956528 | epot = -21.2332353575315 | etot = -16.4121851576708 +902000 ekin = 2.35623147489279 | erot = 2.68618153800013 | epot = -21.1565378225643 | etot = -16.1141248096714 +903000 ekin = 2.40445872766433 | erot = 2.65960453389378 | epot = -21.0523977096234 | etot = -15.9883344480653 +904000 ekin = 2.38268859333691 | erot = 2.75563140701143 | epot = -20.925421167619 | etot = -15.7871011672707 +905000 ekin = 2.33859357853536 | erot = 2.74896960744429 | epot = -20.7865758980935 | etot = -15.6990127121138 +906000 ekin = 2.24424050125651 | erot = 2.6721901140042 | epot = -20.6458687615366 | etot = -15.7294381462758 +907000 ekin = 2.11959693796205 | erot = 2.69124042762419 | epot = -20.5218058154346 | etot = -15.7109684498484 +908000 ekin = 1.99538198820349 | erot = 2.73765845183728 | epot = -20.4226667461159 | etot = -15.6896263060752 +909000 ekin = 1.91948050394701 | erot = 2.81092155872986 | epot = -20.3715084186367 | etot = -15.6411063559599 +910000 ekin = 1.8655950428113 | erot = 2.50422584065975 | epot = -20.3542958576836 | etot = -15.9844749742126 +911000 ekin = 1.93700212306605 | erot = 2.70182168284106 | epot = -20.36304703947 | etot = -15.7242232335629 +912000 ekin = 2.01297731830373 | erot = 2.5933346831101 | epot = -20.4016114857558 | etot = -15.795299484342 +913000 ekin = 2.04893253293605 | erot = 2.44335563755528 | epot = -20.4595271951793 | etot = -15.967239024688 +914000 ekin = 2.13522967419267 | erot = 2.04488675557119 | epot = -20.5157656558608 | etot = -16.3356492260969 +915000 ekin = 2.25766070321671 | erot = 1.97393473123396 | epot = -20.6118613948302 | etot = -16.3802659603795 +916000 ekin = 2.21223622141659 | erot = 2.10345838304649 | epot = -20.7544105240985 | etot = -16.4387159196355 +917000 ekin = 2.40651996373637 | erot = 1.99495172303712 | epot = -20.9073170323377 | etot = -16.5058453455642 +918000 ekin = 2.5361573098891 | erot = 2.01638663666306 | epot = -21.0405250498192 | etot = -16.4879811032671 +919000 ekin = 2.65442530964944 | erot = 2.08762135935637 | epot = -21.171971145483 | etot = -16.4299244764772 +920000 ekin = 2.77534951778621 | erot = 2.11359099299359 | epot = -21.2829839475284 | etot = -16.3940434367486 +921000 ekin = 2.91643782768201 | erot = 2.28215815938532 | epot = -21.3691506671597 | etot = -16.1705546800924 +922000 ekin = 2.9556740067861 | erot = 1.92472032499983 | epot = -21.4077235507572 | etot = -16.5273292189713 +923000 ekin = 2.96258486890851 | erot = 1.54690402842656 | epot = -21.3938794896997 | etot = -16.8843905923646 +924000 ekin = 2.92134762613169 | erot = 1.70996406555908 | epot = -21.3449839261319 | etot = -16.7136722344412 +925000 ekin = 2.84653903464837 | erot = 1.92806668586753 | epot = -21.2846325911293 | etot = -16.5100268706134 +926000 ekin = 2.90254254848568 | erot = 2.07364806195503 | epot = -21.2015262749296 | etot = -16.2253356644889 +927000 ekin = 2.91395828926385 | erot = 2.18066099339434 | epot = -21.1200145418058 | etot = -16.0253952591476 +928000 ekin = 2.8451289411599 | erot = 2.48044872209644 | epot = -20.9999796012797 | etot = -15.6744019380233 +929000 ekin = 2.66004165976089 | erot = 2.5177933604696 | epot = -20.8727093584581 | etot = -15.6948743382276 +930000 ekin = 2.65454667829403 | erot = 2.5756927474138 | epot = -20.7556416891762 | etot = -15.5254022634684 +931000 ekin = 2.67423829393911 | erot = 2.88523636975878 | epot = -20.6759551108847 | etot = -15.1164804471868 +932000 ekin = 2.62616449296317 | erot = 2.54798110237906 | epot = -20.6086291233295 | etot = -15.4344835279872 +933000 ekin = 2.69383973705561 | erot = 2.46235736679292 | epot = -20.5456125856306 | etot = -15.389415481782 +934000 ekin = 2.7677642743107 | erot = 2.3410108478683 | epot = -20.4809121018793 | etot = -15.3721369797003 +935000 ekin = 2.72642510821342 | erot = 2.35916469229072 | epot = -20.421116596235 | etot = -15.3355267957309 +936000 ekin = 2.79063797840903 | erot = 2.07475414089676 | epot = -20.3957585636203 | etot = -15.5303664443145 +937000 ekin = 2.98467692525982 | erot = 1.99225267024792 | epot = -20.4024768464836 | etot = -15.4255472509759 +938000 ekin = 3.04156516590295 | erot = 2.13242133064001 | epot = -20.3998804937971 | etot = -15.2258939972542 +939000 ekin = 3.07943235169605 | erot = 2.19292802789723 | epot = -20.3770156967224 | etot = -15.1046553171291 +940000 ekin = 3.11450220916298 | erot = 2.05442808222248 | epot = -20.338662940712 | etot = -15.1697326493265 +941000 ekin = 3.16737235726218 | erot = 2.43340006549767 | epot = -20.276052119725 | etot = -14.6752796969652 +942000 ekin = 3.27652888451136 | erot = 2.440543875825 | epot = -20.1668692973993 | etot = -14.449796537063 +943000 ekin = 3.13900445201095 | erot = 2.17030471354829 | epot = -20.026706304132 | etot = -14.7173971385727 +944000 ekin = 3.115776797146 | erot = 1.97360877260937 | epot = -19.8813791244599 | etot = -14.7919935547045 +945000 ekin = 3.14747064890596 | erot = 1.73794156198896 | epot = -19.73006542878 | etot = -14.8446532178851 +946000 ekin = 3.06500562594201 | erot = 1.59817914677177 | epot = -19.5836319520482 | etot = -14.9204471793344 +947000 ekin = 3.06465941958359 | erot = 1.56394261373872 | epot = -19.4474159558772 | etot = -14.8188139225549 +948000 ekin = 3.07897503028507 | erot = 1.70141948030269 | epot = -19.3426980410742 | etot = -14.5623035304865 +949000 ekin = 2.87406117522915 | erot = 1.60153309498395 | epot = -19.2597755284807 | etot = -14.7841812582676 +950000 ekin = 2.84815804599135 | erot = 1.4271569018952 | epot = -19.2062266956087 | etot = -14.9309117477221 +951000 ekin = 2.78080942687071 | erot = 1.40916295422847 | epot = -19.1985529774587 | etot = -15.0085805963595 +952000 ekin = 2.67957446722111 | erot = 1.63751827005629 | epot = -19.1980674262526 | etot = -14.8809746889752 +953000 ekin = 2.69185316270131 | erot = 1.85029680460115 | epot = -19.2316635394472 | etot = -14.6895135721448 +954000 ekin = 2.64694034455319 | erot = 2.11448729476973 | epot = -19.2977991859257 | etot = -14.5363715466028 +955000 ekin = 2.73224102166805 | erot = 2.37373438935258 | epot = -19.3777324828798 | etot = -14.2717570718591 +956000 ekin = 2.80603458830151 | erot = 2.32665803374313 | epot = -19.4665233130263 | etot = -14.3338306909816 +957000 ekin = 2.73176061747201 | erot = 2.74205596111958 | epot = -19.5249802574393 | etot = -14.0511636788477 +958000 ekin = 2.77128367160812 | erot = 2.70682711528389 | epot = -19.5522596510489 | etot = -14.0741488641569 +959000 ekin = 2.78347654187703 | erot = 2.83940326280204 | epot = -19.5446437759979 | etot = -13.9217639713188 +960000 ekin = 2.63327999523985 | erot = 3.22713050217902 | epot = -19.5114109332441 | etot = -13.6510004358253 +961000 ekin = 2.53039842552533 | erot = 3.04837954363136 | epot = -19.4489807736385 | etot = -13.8702028044818 +962000 ekin = 2.42158405784708 | erot = 2.73764467618042 | epot = -19.3495392486846 | etot = -14.1903105146571 +963000 ekin = 2.35599553488234 | erot = 2.68171440217426 | epot = -19.2270773719364 | etot = -14.1893674348798 +964000 ekin = 2.25219457310666 | erot = 2.53224426940247 | epot = -19.0939126804608 | etot = -14.3094738379516 +965000 ekin = 2.15172115406585 | erot = 2.50742636400585 | epot = -18.965540109871 | etot = -14.3063925917993 +966000 ekin = 2.08836430745308 | erot = 2.10683533981447 | epot = -18.8740473984183 | etot = -14.6788477511507 +967000 ekin = 2.12576981405813 | erot = 2.10554977010201 | epot = -18.8222969563422 | etot = -14.5909773721821 +968000 ekin = 2.1292401689921 | erot = 1.91970464113333 | epot = -18.8304973627001 | etot = -14.7815525525746 +969000 ekin = 2.1744253034849 | erot = 2.16512140090537 | epot = -18.8673529233375 | etot = -14.5278062189472 +970000 ekin = 2.18162741265366 | erot = 2.24508625813671 | epot = -18.9283529594578 | etot = -14.5016392886674 +971000 ekin = 2.1872176318086 | erot = 2.43353633304484 | epot = -19.0277599144679 | etot = -14.4070059496144 +972000 ekin = 2.2705546404458 | erot = 2.03487376489205 | epot = -19.12908661878 | etot = -14.8236582134421 +973000 ekin = 2.33904004605622 | erot = 2.1518392891247 | epot = -19.2366611806893 | etot = -14.7457818455084 +974000 ekin = 2.4184780784401 | erot = 2.34438108784224 | epot = -19.3631184324864 | etot = -14.600259266204 +975000 ekin = 2.46206146488035 | erot = 2.35624199281851 | epot = -19.4736098152942 | etot = -14.6553063575954 +976000 ekin = 2.52456876946493 | erot = 2.27614398265601 | epot = -19.564991557351 | etot = -14.7642788052301 +977000 ekin = 2.60637564524348 | erot = 2.07093705811744 | epot = -19.6101874123269 | etot = -14.932874708966 +978000 ekin = 2.61064269720999 | erot = 2.072025245106 | epot = -19.6294451297035 | etot = -14.9467771873875 +979000 ekin = 2.55561169069442 | erot = 2.18920140876197 | epot = -19.6166445363178 | etot = -14.8718314368614 +980000 ekin = 2.56864273287433 | erot = 2.03395631393331 | epot = -19.6174963338775 | etot = -15.0148972870698 +981000 ekin = 2.66191070196797 | erot = 2.1665909590768 | epot = -19.6250525963032 | etot = -14.7965509352584 +982000 ekin = 2.61731281327803 | erot = 2.24698893274284 | epot = -19.5974740187268 | etot = -14.7331722727059 +983000 ekin = 2.54225454915863 | erot = 2.48926874093363 | epot = -19.5745894051773 | etot = -14.5430661150851 +984000 ekin = 2.50737950403339 | erot = 3.03624865807167 | epot = -19.5602814074042 | etot = -14.0166532452991 +985000 ekin = 2.41525281557154 | erot = 2.79336029081712 | epot = -19.5475069203691 | etot = -14.3388938139804 +986000 ekin = 2.43517645380123 | erot = 2.71437828234949 | epot = -19.5659718124297 | etot = -14.416417076279 +987000 ekin = 2.43635014041211 | erot = 2.70440060167989 | epot = -19.6117703785928 | etot = -14.4710196365008 +988000 ekin = 2.47223137990766 | erot = 3.04012548433551 | epot = -19.6728653378127 | etot = -14.1605084735695 +989000 ekin = 2.57461282782905 | erot = 2.65740086918245 | epot = -19.7180658550378 | etot = -14.4860521580263 +990000 ekin = 2.67359097736915 | erot = 2.60446843961483 | epot = -19.7676266504487 | etot = -14.4895672334648 +991000 ekin = 2.7042668817371 | erot = 2.78857306259774 | epot = -19.8289708825362 | etot = -14.3361309382014 +992000 ekin = 2.77048904951409 | erot = 3.05066231165506 | epot = -19.9192662402546 | etot = -14.0981148790855 +993000 ekin = 2.82958876080101 | erot = 2.65444369525341 | epot = -20.0030938662596 | etot = -14.5190614102052 +994000 ekin = 2.90170601691324 | erot = 2.65673610083159 | epot = -20.0686975144625 | etot = -14.5102553967177 +995000 ekin = 3.03287923230103 | erot = 2.40306030617926 | epot = -20.1412612654703 | etot = -14.70532172699 +996000 ekin = 3.01357004889746 | erot = 1.93970518668616 | epot = -20.2209046421983 | etot = -15.2676294066147 +997000 ekin = 3.16382267303395 | erot = 2.09671009945301 | epot = -20.2929309039621 | etot = -15.0323981314751 +998000 ekin = 3.20277399494116 | erot = 2.11561017239357 | epot = -20.3495982469419 | etot = -15.0312140796072 +999000 ekin = 3.17166482809342 | erot = 2.14572404428907 | epot = -20.3850372708097 | etot = -15.0676483984272 +1000000 ekin = 3.19306217159857 | erot = 2.46621953381515 | epot = -20.4393210047155 | etot = -14.7800392993018 + 1000000 0.14191387 -1.3172305 0.039772926 -1.0778912 3.1162031e-05 64000 +Loop time of 20.4289 on 4 procs for 1000000 steps with 16 atoms + +Performance: 42293.109 tau/day, 48950.357 timesteps/s +99.6% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 6.166 | 9.113 | 12.302 | 77.6 | 44.61 +Bond | 0.28759 | 0.35897 | 0.40037 | 7.6 | 1.76 +Neigh | 0.007409 | 0.0075045 | 0.007636 | 0.1 | 0.04 +Comm | 4.5107 | 7.8624 | 10.62 | 83.8 | 38.49 +Output | 0.091711 | 0.096687 | 0.10744 | 2.0 | 0.47 +Modify | 1.2913 | 1.4454 | 1.6019 | 11.5 | 7.08 +Other | | 1.545 | | | 7.56 + +Nlocal: 4.00000 ave 5 max 3 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Nghost: 12.0000 ave 13 max 11 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Neighs: 26.7500 ave 45 max 11 min +Histogram: 1 0 1 0 0 0 1 0 0 1 + +Total # of neighbors = 107 +Ave neighs/atom = 6.6875000 +Ave special neighs/atom = 3.7500000 +Neighbor list builds = 1000 +Dangerous builds = 0 + +write_data last_config.${number}.* nocoeff +write_data last_config.2.* nocoeff +System init for write_data ... +#write_restart last_config.${number}.* +Total wall time: 0:00:20 diff --git a/examples/PACKAGES/cgdna/examples/oxDNA2/duplex3/in.duplex3 b/examples/PACKAGES/cgdna/examples/oxDNA2/duplex3/in.duplex3 index 0dba271f98..1f6bcc5bef 100644 --- a/examples/PACKAGES/cgdna/examples/oxDNA2/duplex3/in.duplex3 +++ b/examples/PACKAGES/cgdna/examples/oxDNA2/duplex3/in.duplex3 @@ -8,7 +8,7 @@ units lj dimension 3 -newton off +newton on boundary p p p @@ -69,3 +69,4 @@ dump_modify out format line "%d %d %d %22.15le %22.15le %22.15le %d %d %d %22 run 1000000 write_data last_config.${number}.* nocoeff +#write_restart last_config.${number}.* diff --git a/examples/PACKAGES/cgdna/examples/oxDNA2/duplex3/log.27May21.duplex3.g++.1 b/examples/PACKAGES/cgdna/examples/oxDNA2/duplex3/log.27May21.duplex3.g++.1 deleted file mode 100644 index 965502247e..0000000000 --- a/examples/PACKAGES/cgdna/examples/oxDNA2/duplex3/log.27May21.duplex3.g++.1 +++ /dev/null @@ -1,1180 +0,0 @@ -LAMMPS (27 May 2021) -variable number equal 3 -variable ofreq equal 1000 -variable efreq equal 1000 -variable T equal 0.1 -variable rhos equal 0.2 - -units lj - -dimension 3 - -newton off - -boundary p p p - -atom_style hybrid bond ellipsoid oxdna -WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (../atom_vec_hybrid.cpp:157) -atom_modify sort 0 1.0 - -# Pair interactions require lists of neighbours to be calculated -neighbor 2.0 bin -neigh_modify every 1 delay 0 check yes - -read_data data.duplex3 -Reading data file ... - orthogonal box = (-20.000000 -20.000000 -20.000000) to (20.000000 20.000000 20.000000) - 1 by 1 by 1 MPI processor grid - reading atoms ... - 10 atoms - reading velocities ... - 10 velocities - scanning bonds ... - 2 = max bonds/atom - 10 ellipsoids - reading bonds ... - 8 bonds -Finding 1-2 1-3 1-4 neighbors ... - special bond factors lj: 0 0 0 - special bond factors coul: 0 0 0 - 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 = 0.000 seconds - read_data CPU = 0.003 seconds - -set atom * mass 1.0 -Setting atom values ... - 10 settings made for mass - -group all type 1 4 -10 atoms in group all - -# oxDNA2 bond interactions - FENE backbone -bond_style oxdna2/fene -bond_coeff * 2.0 0.25 0.7564 -special_bonds lj 0 1 1 -Finding 1-2 1-3 1-4 neighbors ... - special bond factors lj: 0 1 1 - special bond factors coul: 0 0 0 - 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 = 0.000 seconds - -# oxDNA2 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 0.75 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 0.75 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} ${rhos} 0.815 -pair_coeff * * oxdna2/dh 0.1 ${rhos} 0.815 -pair_coeff * * oxdna2/dh 0.1 0.2 0.815 - -# NVE ensemble -fix 1 all nve/asphere -#fix 2 all langevin ${T} ${T} 2.5 457145 angmom 10 - -timestep 1e-5 - -#comm_style tiled -fix 3 all balance 1000 1.03 shift xyz 10 1.03 -comm_modify cutoff 3.8 - -compute quat all property/atom quatw quati quatj quatk - -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}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz -dump out all custom 1000 out.${number}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz -dump out all custom 1000 out.3.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz -dump_modify out sort id -dump_modify out format line "%d %d %d %22.15le %22.15le %22.15le %d %d %d %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le" - -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 = 5.6389877 - ghost atom cutoff = 5.6389877 - binsize = 2.8194939, bins = 15 15 15 - 5 neighbor lists, perpetual/occasional/extra = 5 0 0 - (1) pair oxdna2/excv, perpetual - attributes: half, newton off - pair build: half/bin/newtoff - stencil: full/bin/3d - bin: standard - (2) pair oxdna2/hbond, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (3) pair oxdna2/xstk, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (4) pair oxdna2/coaxstk, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (5) pair oxdna2/dh, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none -WARNING: Communication cutoff adjusted to 5.638987723814632 (../comm.cpp:739) -0 ekin = 1.18025158324274 | erot = 2.17908479136507 | epot = -11.4931199991265 | etot = -8.13378362451864 -Per MPI rank memory allocation (min/avg/max) = 9.448 | 9.448 | 9.448 Mbytes -Step Temp E_pair E_mol TotEng Press Volume - 0 0.087426043 -1.2259004 0.076588446 -1.0312868 -7.7802026e-06 64000 -1000 ekin = 1.08696491147664 | erot = 2.23197650714075 | epot = -11.4527250425129 | etot = -8.13378362389549 -2000 ekin = 1.01265115460252 | erot = 2.29132031278141 | epot = -11.4377550908151 | etot = -8.13378362343119 -3000 ekin = 0.964951920610361 | erot = 2.35614244814783 | epot = -11.4548779921653 | etot = -8.13378362340706 -4000 ekin = 0.945861179227109 | erot = 2.42482489276794 | epot = -11.504469695762 | etot = -8.13378362376699 -5000 ekin = 0.952186940161594 | erot = 2.49508744948287 | epot = -11.5810580140496 | etot = -8.13378362440513 -6000 ekin = 0.976836955567338 | erot = 2.56435791368456 | epot = -11.6749784943528 | etot = -8.1337836251009 -7000 ekin = 1.01151727363105 | erot = 2.63034980765842 | epot = -11.7756507069156 | etot = -8.13378362562613 -8000 ekin = 1.04963768886897 | erot = 2.69159648304405 | epot = -11.8750177977506 | etot = -8.13378362583758 -9000 ekin = 1.08831406483925 | erot = 2.74768757650641 | epot = -11.9697852671577 | etot = -8.133783625812 -10000 ekin = 1.12769894654433 | erot = 2.79881902231422 | epot = -12.0603015945014 | etot = -8.13378362564289 -11000 ekin = 1.16997706279096 | erot = 2.84539220453504 | epot = -12.1491528928086 | etot = -8.13378362548262 -12000 ekin = 1.21772825403563 | erot = 2.88753582693543 | epot = -12.2390477064186 | etot = -8.13378362544753 -13000 ekin = 1.2724727764863 | erot = 2.92478423931379 | epot = -12.3310406413901 | etot = -8.13378362559001 -14000 ekin = 1.33384628320073 | erot = 2.95599632290764 | epot = -12.4236262320191 | etot = -8.13378362591071 -15000 ekin = 1.39936071611664 | erot = 2.97947113417335 | epot = -12.512615476685 | etot = -8.13378362639499 -16000 ekin = 1.46443870928024 | erot = 2.99312358077433 | epot = -12.5913459174139 | etot = -8.13378362735931 -17000 ekin = 1.52113741921509 | erot = 2.9943026010584 | epot = -12.6492236482456 | etot = -8.13378362797207 -18000 ekin = 1.56143918576787 | erot = 2.98098620608849 | epot = -12.6762090203242 | etot = -8.13378362846781 -19000 ekin = 1.57873438318794 | erot = 2.95206674454563 | epot = -12.6645847564923 | etot = -8.13378362875874 -20000 ekin = 1.56841348053791 | erot = 2.90735147312963 | epot = -12.6095485824455 | etot = -8.133783628778 -21000 ekin = 1.52886464109308 | erot = 2.84765291368983 | epot = -12.5103011832753 | etot = -8.13378362849243 -22000 ekin = 1.46209217703488 | erot = 2.77478397647202 | epot = -12.3706597813886 | etot = -8.13378362788172 -23000 ekin = 1.37376733102673 | erot = 2.6915572831373 | epot = -12.1991082412398 | etot = -8.13378362707573 -24000 ekin = 1.27262109890791 | erot = 2.60118350194759 | epot = -12.0075882269997 | etot = -8.13378362614423 -25000 ekin = 1.16926502294375 | erot = 2.50703692695192 | epot = -11.8100855751042 | etot = -8.13378362520853 -26000 ekin = 1.0747148994514 | erot = 2.41235840152815 | epot = -11.6208569253572 | etot = -8.13378362437762 -27000 ekin = 0.998982995755809 | erot = 2.31997753232677 | epot = -11.4527441518066 | etot = -8.13378362372405 -28000 ekin = 0.950065052892319 | erot = 2.23215621537589 | epot = -11.3160048915417 | etot = -8.13378362327347 -29000 ekin = 0.933483801722587 | erot = 2.15056100102976 | epot = -11.2178284257646 | etot = -8.13378362301223 -30000 ekin = 0.95233516433604 | erot = 2.07633501131224 | epot = -11.1624537985557 | etot = -8.13378362290739 -31000 ekin = 1.00761822011315 | erot = 2.01025995539434 | epot = -11.1516617984317 | etot = -8.13378362292424 -32000 ekin = 1.09859027316477 | erot = 1.95287201474931 | epot = -11.1852459109706 | etot = -8.13378362305649 -33000 ekin = 1.2229634825769 | erot = 1.90442653272443 | epot = -11.2611736386122 | etot = -8.13378362331086 -34000 ekin = 1.37683793249577 | erot = 1.8649833610543 | epot = -11.3756049172808 | etot = -8.13378362373071 -35000 ekin = 1.55422271443449 | erot = 1.83436013830191 | epot = -11.5223664771471 | etot = -8.13378362441069 -36000 ekin = 1.74589607048132 | erot = 1.81205442227464 | epot = -11.6917341182485 | etot = -8.13378362549252 -37000 ekin = 1.93777565280851 | erot = 1.79705197600549 | epot = -11.8686112558399 | etot = -8.13378362702594 -38000 ekin = 2.11051089015034 | erot = 1.78782890330234 | epot = -12.0321234221666 | etot = -8.13378362871392 -39000 ekin = 2.24321482588503 | erot = 1.78271510837231 | epot = -12.1597135641243 | etot = -8.133783629867 -40000 ekin = 2.32146151921639 | erot = 1.78073283005123 | epot = -12.2359779791646 | etot = -8.13378362989703 -41000 ekin = 2.34386750101386 | erot = 1.78241563043111 | epot = -12.2600667603297 | etot = -8.13378362888477 -42000 ekin = 2.32118218527095 | erot = 1.78979050959074 | epot = -12.2447563223397 | etot = -8.133783627478 -43000 ekin = 2.26309111555158 | erot = 1.80539262076469 | epot = -12.2022673943963 | etot = -8.13378365808002 -44000 ekin = 2.15856242114831 | erot = 1.84609032619602 | epot = -12.1384363880306 | etot = -8.13378364068628 -45000 ekin = 2.08936731003525 | erot = 1.88904724563036 | epot = -12.1121981822921 | etot = -8.13378362662651 -46000 ekin = 1.9964611597006 | erot = 1.93503982400423 | epot = -12.0652846104764 | etot = -8.13378362677155 -47000 ekin = 1.89712577412051 | erot = 1.98806984898582 | epot = -12.0189792501525 | etot = -8.13378362704613 -48000 ekin = 1.79036864863104 | erot = 2.04496273496233 | epot = -11.9691150108767 | etot = -8.13378362728334 -49000 ekin = 1.67630116263937 | erot = 2.10216327906907 | epot = -11.9122480690704 | etot = -8.13378362736196 -50000 ekin = 1.55727015247065 | erot = 2.15637892895979 | epot = -11.8474327086503 | etot = -8.13378362721984 -51000 ekin = 1.43817433709145 | erot = 2.20514040032694 | epot = -11.7770983642843 | etot = -8.13378362686593 -52000 ekin = 1.32596547232174 | erot = 2.24710946475006 | epot = -11.7068585634503 | etot = -8.13378362637853 -53000 ekin = 1.22848082922914 | erot = 2.2820475921038 | epot = -11.6443120472107 | etot = -8.13378362587772 -54000 ekin = 1.15295119316271 | erot = 2.31049933939888 | epot = -11.5972341580451 | etot = -8.13378362548352 -55000 ekin = 1.10463170766328 | erot = 2.33334681406839 | epot = -11.5717621470129 | etot = -8.13378362528126 -56000 ekin = 1.08590799517335 | erot = 2.35139880092329 | epot = -11.5710904214036 | etot = -8.133783625307 -57000 ekin = 1.09599893485501 | erot = 2.36511154450529 | epot = -11.5948941049137 | etot = -8.13378362555341 -58000 ekin = 1.13119803471017 | erot = 2.37445830578815 | epot = -11.6394399664723 | etot = -8.13378362597402 -59000 ekin = 1.18549837183919 | erot = 2.37891691863231 | epot = -11.6981989169902 | etot = -8.13378362651871 -60000 ekin = 1.25136230662771 | erot = 2.37755306615247 | epot = -11.7626989998987 | etot = -8.1337836271185 -61000 ekin = 1.32065657328812 | erot = 2.3691782337931 | epot = -11.8236184347914 | etot = -8.13378362771016 -62000 ekin = 1.38555350991078 | erot = 2.35258911579052 | epot = -11.871926253894 | etot = -8.13378362819273 -63000 ekin = 1.43966787267656 | erot = 2.32682848519596 | epot = -11.900279986355 | etot = -8.13378362848243 -64000 ekin = 1.47909503438177 | erot = 2.29144993715397 | epot = -11.904328600069 | etot = -8.13378362853329 -65000 ekin = 1.50288049774097 | erot = 2.24670960905114 | epot = -11.8833737351501 | etot = -8.13378362835798 -66000 ekin = 1.5127450759902 | erot = 2.19359684183 | epot = -11.8401255458509 | etot = -8.13378362803075 -67000 ekin = 1.51208659633015 | erot = 2.13371356874813 | epot = -11.7795837927184 | etot = -8.13378362764017 -68000 ekin = 1.50462166617945 | erot = 2.06904733139784 | epot = -11.7074526249093 | etot = -8.13378362733203 -69000 ekin = 1.49293889166151 | erot = 2.00167765430527 | epot = -11.6284001731037 | etot = -8.13378362713692 -70000 ekin = 1.47793621174634 | erot = 1.93361210060374 | epot = -11.5453319394055 | etot = -8.13378362705547 -71000 ekin = 1.45891349102838 | erot = 1.86670994694699 | epot = -11.4594070650146 | etot = -8.13378362703923 -72000 ekin = 1.43427842101615 | erot = 1.80270883809022 | epot = -11.3707708861216 | etot = -8.13378362701521 -73000 ekin = 1.40258583891021 | erot = 1.74331039193092 | epot = -11.2796798577521 | etot = -8.13378362691097 -74000 ekin = 1.36359371155269 | erot = 1.69025647754919 | epot = -11.1876338157821 | etot = -8.13378362668024 -75000 ekin = 1.31886252565201 | erot = 1.64533820718028 | epot = -11.0979843591716 | etot = -8.13378362633934 -76000 ekin = 1.27181692773741 | erot = 1.61030043593592 | epot = -11.0159009896013 | etot = -8.13378362592798 -77000 ekin = 1.22767338921994 | erot = 1.58670952555608 | epot = -10.9481665402833 | etot = -8.1337836255073 -78000 ekin = 1.19187425881965 | erot = 1.57555521121131 | epot = -10.9012130952116 | etot = -8.13378362518063 -79000 ekin = 1.16922470588817 | erot = 1.5771660153409 | epot = -10.8801743462041 | etot = -8.133783624975 -80000 ekin = 1.16351312193735 | erot = 1.59112852775418 | epot = -10.8884252746035 | etot = -8.13378362491193 -81000 ekin = 1.17709123428941 | erot = 1.61633850893096 | epot = -10.9272133682121 | etot = -8.1337836249917 -82000 ekin = 1.21064005584025 | erot = 1.65118762576695 | epot = -10.9956113068161 | etot = -8.13378362520889 -83000 ekin = 1.26297331742732 | erot = 1.69382675572848 | epot = -11.0905836987108 | etot = -8.13378362555503 -84000 ekin = 1.33092648687658 | erot = 1.74243133123673 | epot = -11.2071414441142 | etot = -8.13378362600085 -85000 ekin = 1.40961218427362 | erot = 1.7954064033782 | epot = -11.3388022141303 | etot = -8.13378362647843 -86000 ekin = 1.49330005467921 | erot = 1.85150064414008 | epot = -11.478584325705 | etot = -8.13378362688575 -87000 ekin = 1.57653380716702 | erot = 1.90982169886824 | epot = -11.6201391333936 | etot = -8.13378362735836 -88000 ekin = 1.65416408678856 | erot = 1.96971725895481 | epot = -11.7576649732582 | etot = -8.13378362751481 -89000 ekin = 1.72360216634181 | erot = 2.03055934337529 | epot = -11.8879451373045 | etot = -8.1337836275874 -90000 ekin = 1.785009845894 | erot = 2.09126219979601 | epot = -12.0100556734362 | etot = -8.13378362774622 -91000 ekin = 1.83789001415892 | erot = 2.15001837237356 | epot = -12.1216920145417 | etot = -8.13378362800922 -92000 ekin = 1.87517809322897 | erot = 2.20985483887517 | epot = -12.21881656028 | etot = -8.1337836281759 -93000 ekin = 1.90356384535099 | erot = 2.26204903047949 | epot = -12.2993965046575 | etot = -8.13378362882701 -94000 ekin = 1.91566641673062 | erot = 2.30892488078268 | epot = -12.3583749263608 | etot = -8.13378362884745 -95000 ekin = 1.9109576938402 | erot = 2.34997522029996 | epot = -12.3947165431007 | etot = -8.13378362896051 -96000 ekin = 1.88948402498914 | erot = 2.38411475951057 | epot = -12.4073824132803 | etot = -8.13378362878061 -97000 ekin = 1.85343811133912 | erot = 2.4113304629222 | epot = -12.3985522027163 | etot = -8.13378362845495 -98000 ekin = 1.8068427523029 | erot = 2.43203206054824 | epot = -12.3726584408911 | etot = -8.13378362803995 -99000 ekin = 1.75478641123191 | erot = 2.44692977736841 | epot = -12.3354998162068 | etot = -8.13378362760648 -100000 ekin = 1.69590911435714 | erot = 2.45386958409525 | epot = -12.2835623848859 | etot = -8.1337836864335 -101000 ekin = 1.68113249375248 | erot = 2.36572534112453 | epot = -12.1806414642139 | etot = -8.13378362933689 -102000 ekin = 1.7267856590017 | erot = 2.35051337712499 | epot = -12.2110826965905 | etot = -8.13378366046378 -103000 ekin = 1.68338599487705 | erot = 2.35411811039604 | epot = -12.1712877656948 | etot = -8.13378366042173 -104000 ekin = 1.64323586412853 | erot = 2.35701648102718 | epot = -12.1340360056519 | etot = -8.13378366049622 -105000 ekin = 1.60584113472054 | erot = 2.35932964102246 | epot = -12.0989544363531 | etot = -8.1337836606101 -106000 ekin = 1.57044138011807 | erot = 2.36092776943221 | epot = -12.0651528102264 | etot = -8.13378366067613 -107000 ekin = 1.53705400250973 | erot = 2.36166253248191 | epot = -12.0325001956581 | etot = -8.13378366066648 -108000 ekin = 1.50696391591126 | erot = 2.3612855734919 | epot = -12.0020331499846 | etot = -8.13378366058145 -109000 ekin = 1.48244426546657 | erot = 2.35938088270994 | epot = -11.9756088087053 | etot = -8.13378366052874 -110000 ekin = 1.46539913148075 | erot = 2.35530683146149 | epot = -11.9544896235796 | etot = -8.13378366063734 -111000 ekin = 1.45548748017616 | erot = 2.34818065606081 | epot = -11.9374517972408 | etot = -8.13378366100382 -112000 ekin = 1.44872729612952 | erot = 2.3369554826694 | epot = -11.9194664403751 | etot = -8.13378366157621 -113000 ekin = 1.43805495586496 | erot = 2.32068695509389 | epot = -11.8925255730876 | etot = -8.13378366212871 -114000 ekin = 1.41640788690877 | erot = 2.29883886662103 | epot = -11.8490304158909 | etot = -8.13378366236113 -115000 ekin = 1.3806378182208 | erot = 2.27153218573294 | epot = -11.7859536655159 | etot = -8.13378366156219 -116000 ekin = 1.3363054030841 | erot = 2.23942220246119 | epot = -11.7095112666475 | etot = -8.13378366110222 -117000 ekin = 1.29001229198302 | erot = 2.20380811829898 | epot = -11.6276040708683 | etot = -8.13378366058632 -118000 ekin = 1.2471154883471 | erot = 2.16635124019895 | epot = -11.5472503887776 | etot = -8.13378366023153 -119000 ekin = 1.21073685469415 | erot = 2.12872161390258 | epot = -11.4732421286711 | etot = -8.13378366007441 -120000 ekin = 1.18115748419429 | erot = 2.09256534610061 | epot = -11.40750649033 | etot = -8.13378366003514 -121000 ekin = 1.15688642101082 | erot = 2.05947511288391 | epot = -11.3501451939309 | etot = -8.13378366003619 -122000 ekin = 1.13593168276749 | erot = 2.03084061403901 | epot = -11.3005559568652 | etot = -8.13378366005868 -123000 ekin = 1.11638811965923 | erot = 2.00761097209058 | epot = -11.2577827519199 | etot = -8.13378366017012 -124000 ekin = 1.09616325371727 | erot = 1.99019695902073 | epot = -11.2201438730112 | etot = -8.13378366027324 -125000 ekin = 1.07358508996122 | erot = 1.97820026039366 | epot = -11.1855690107827 | etot = -8.13378366042782 -126000 ekin = 1.04712198978498 | erot = 1.9703093700724 | epot = -11.1512150205173 | etot = -8.1337836606599 -127000 ekin = 1.01560359550538 | erot = 1.96476336054353 | epot = -11.1141506168026 | etot = -8.13378366075366 -128000 ekin = 0.979281846652461 | erot = 1.95990906194967 | epot = -11.0729745693076 | etot = -8.13378366070543 -129000 ekin = 0.940294043230153 | erot = 1.95428772921574 | epot = -11.0283654329015 | etot = -8.1337836604556 -130000 ekin = 0.902735823607613 | erot = 1.94710047764783 | epot = -10.9836199613556 | etot = -8.13378366010013 -131000 ekin = 0.872329759140091 | erot = 1.93820575526851 | epot = -10.9443191739575 | etot = -8.13378365954893 -132000 ekin = 0.855045600562661 | erot = 1.92803271303708 | epot = -10.91686197287 | etot = -8.13378365927029 -133000 ekin = 0.854775562822957 | erot = 1.91694878880986 | epot = -10.9055080107091 | etot = -8.13378365907624 -134000 ekin = 0.873981086379292 | erot = 1.90549522489472 | epot = -10.9132599702538 | etot = -8.13378365897974 -135000 ekin = 0.913690181742145 | erot = 1.89429118508536 | epot = -10.9417650257947 | etot = -8.13378365896716 -136000 ekin = 0.973734451665867 | erot = 1.88395321784255 | epot = -10.9914713285358 | etot = -8.13378365902736 -137000 ekin = 1.05255313135959 | erot = 1.87488800080386 | epot = -11.061224792006 | etot = -8.13378365984251 -138000 ekin = 1.14435249948545 | erot = 1.8662689721206 | epot = -11.1444051316855 | etot = -8.13378366007948 -139000 ekin = 1.24448357091338 | erot = 1.8582143500676 | epot = -11.2364815813236 | etot = -8.13378366034262 -140000 ekin = 1.34860347563747 | erot = 1.85113522079124 | epot = -11.3335223570932 | etot = -8.1337836606645 -141000 ekin = 1.45162669266304 | erot = 1.84534635451925 | epot = -11.430756708267 | etot = -8.13378366108474 -142000 ekin = 1.54663919844502 | erot = 1.84103156950906 | epot = -11.5214544297491 | etot = -8.13378366179501 -143000 ekin = 1.62470110239408 | erot = 1.83813053702609 | epot = -11.5966153018864 | etot = -8.13378366246618 -144000 ekin = 1.67710589256287 | erot = 1.83622813336409 | epot = -11.6471176890259 | etot = -8.13378366309898 -145000 ekin = 1.69650852159047 | erot = 1.83477115527449 | epot = -11.6650633403349 | etot = -8.13378366346991 -146000 ekin = 1.6799825027065 | erot = 1.83334306418678 | epot = -11.6471092301924 | etot = -8.13378366329909 -147000 ekin = 1.63255928725504 | erot = 1.83204496822992 | epot = -11.5983879178782 | etot = -8.13378366239327 -148000 ekin = 1.56926257377443 | erot = 1.83182914755782 | epot = -11.5348753821883 | etot = -8.13378366085607 -149000 ekin = 1.5130082497773 | erot = 1.8345272799431 | epot = -11.4813191889253 | etot = -8.13378365920492 -150000 ekin = 1.4872496378471 | erot = 1.84235837448555 | epot = -11.4633916705174 | etot = -8.1337836581848 -151000 ekin = 1.50619323822985 | erot = 1.85697474829955 | epot = -11.4969516448356 | etot = -8.13378365830622 -152000 ekin = 1.56855992602591 | erot = 1.8784728263849 | epot = -11.5808164119014 | etot = -8.1337836594906 -153000 ekin = 1.659144896466 | erot = 1.90493735115907 | epot = -11.6978659087716 | etot = -8.13378366114655 -154000 ekin = 1.75680978950758 | erot = 1.93282846213553 | epot = -11.8234219142217 | etot = -8.1337836625786 -155000 ekin = 1.84344901658449 | erot = 1.95802697046832 | epot = -11.9352596504334 | etot = -8.13378366338056 -156000 ekin = 1.90893795388443 | erot = 1.97697594926066 | epot = -12.0196975667215 | etot = -8.13378366357642 -157000 ekin = 1.95061494385923 | erot = 1.98738512433497 | epot = -12.0717837316312 | etot = -8.13378366343705 -158000 ekin = 1.96976178337713 | erot = 1.98837447181473 | epot = -12.0919199183611 | etot = -8.13378366316927 -159000 ekin = 1.96892634677231 | erot = 1.98033790354813 | epot = -12.0830479131017 | etot = -8.13378366278126 -160000 ekin = 1.9516760180595 | erot = 1.96478101829957 | epot = -12.050240698581 | etot = -8.13378366222189 -161000 ekin = 1.92323849263791 | erot = 1.94408396543495 | epot = -12.001106119617 | etot = -8.13378366154412 -162000 ekin = 1.89012785139911 | erot = 1.92106669306923 | epot = -11.9449782053599 | etot = -8.13378366089159 -163000 ekin = 1.85873206626373 | erot = 1.89844726529898 | epot = -11.8909629919524 | etot = -8.13378366038965 -164000 ekin = 1.83396756863943 | erot = 1.87841814938186 | epot = -11.8461693781076 | etot = -8.13378366008633 -165000 ekin = 1.81873657814088 | erot = 1.86247026312249 | epot = -11.8149905012201 | etot = -8.13378365995669 -166000 ekin = 1.81415764355322 | erot = 1.85144128795253 | epot = -11.7993825914514 | etot = -8.1337836599456 -167000 ekin = 1.82014338462818 | erot = 1.84569577974688 | epot = -11.7996228243663 | etot = -8.1337836599912 -168000 ekin = 1.83604973591334 | erot = 1.84534918673525 | epot = -11.8151825826932 | etot = -8.13378366004457 -169000 ekin = 1.86118807804032 | erot = 1.85047766429904 | epot = -11.8454494024153 | etot = -8.13378366007595 -170000 ekin = 1.89508209492126 | erot = 1.86127600745024 | epot = -11.8901417624553 | etot = -8.13378366008384 -171000 ekin = 1.93739070093814 | erot = 1.87813927221141 | epot = -11.9493136332464 | etot = -8.13378366009684 -172000 ekin = 1.98746465492706 | erot = 1.90165699566163 | epot = -12.0229053107602 | etot = -8.13378366017153 -173000 ekin = 2.04358732260736 | erot = 1.93252470914458 | epot = -12.1098956921179 | etot = -8.13378366036599 -174000 ekin = 2.10212586880692 | erot = 1.9713911136612 | epot = -12.2073006432561 | etot = -8.13378366078798 -175000 ekin = 2.15653164019911 | erot = 2.01868623997432 | epot = -12.3090015416377 | etot = -8.13378366146426 -176000 ekin = 2.19700590631317 | erot = 2.07444517694542 | epot = -12.4052347456347 | etot = -8.13378366237607 -177000 ekin = 2.21275117726748 | erot = 2.13809655452265 | epot = -12.4846313951108 | etot = -8.13378366332064 -178000 ekin = 2.19103084137816 | erot = 2.20849637361836 | epot = -12.5333108794522 | etot = -8.13378366445569 -179000 ekin = 2.0500295875572 | erot = 2.27647492405869 | epot = -12.4602881626278 | etot = -8.13378365101191 -180000 ekin = 2.00100366281084 | erot = 2.36086155180544 | epot = -12.49564888609 | etot = -8.13378367147368 -181000 ekin = 1.82885344502819 | erot = 2.44444025932702 | epot = -12.4070773745337 | etot = -8.13378367017847 -182000 ekin = 1.62724610560594 | erot = 2.53221325513872 | epot = -12.2932430288217 | etot = -8.13378366807706 -183000 ekin = 1.42880501135671 | erot = 2.62540058534349 | epot = -12.1879892625419 | etot = -8.13378366584172 -184000 ekin = 1.26714962832124 | erot = 2.72561981850446 | epot = -12.1265531111181 | etot = -8.13378366429242 -185000 ekin = 1.16606552757969 | erot = 2.83366450732262 | epot = -12.1335136988422 | etot = -8.13378366393991 -186000 ekin = 1.13327188784896 | erot = 2.94811459460546 | epot = -12.2151701472116 | etot = -8.13378366475722 -187000 ekin = 1.16127663962576 | erot = 3.06454091657731 | epot = -12.3596012225475 | etot = -8.13378366634445 -188000 ekin = 1.23275799228642 | erot = 3.17578119614188 | epot = -12.5423228566629 | etot = -8.13378366823461 -189000 ekin = 1.32637276316072 | erot = 3.27316596760526 | epot = -12.7333224008237 | etot = -8.13378367005767 -190000 ekin = 1.42100795808807 | erot = 3.34817980173637 | epot = -12.9029714313702 | etot = -8.13378367154575 -191000 ekin = 1.49794111549843 | erot = 3.39410379075346 | epot = -13.0258285788618 | etot = -8.13378367260988 -192000 ekin = 1.54262156679656 | erot = 3.4072016542923 | epot = -13.0836068940668 | etot = -8.13378367297795 -193000 ekin = 1.54797240883502 | erot = 3.38715231466146 | epot = -13.0689083961198 | etot = -8.13378367262328 -194000 ekin = 1.51467582661458 | erot = 3.33705387754744 | epot = -12.9855133757564 | etot = -8.13378367159443 -195000 ekin = 1.45101621748247 | erot = 3.2626931288523 | epot = -12.8474930164474 | etot = -8.13378367011261 -196000 ekin = 1.37083042970781 | erot = 3.17132041678911 | epot = -12.6759345150009 | etot = -8.13378366850402 -197000 ekin = 1.29009120536726 | erot = 3.070362659358 | epot = -12.4942375317752 | etot = -8.13378366704997 -198000 ekin = 1.22364196643961 | erot = 2.96652382643999 | epot = -12.3239494587833 | etot = -8.13378366590366 -199000 ekin = 1.18307710083256 | erot = 2.86542144217758 | epot = -12.1822822081301 | etot = -8.13378366511998 -200000 ekin = 1.17564340951927 | erot = 2.77158698378744 | epot = -12.0810140580301 | etot = -8.13378366472343 -201000 ekin = 1.20359619391753 | erot = 2.68856918537176 | epot = -12.0259490440297 | etot = -8.13378366474036 -202000 ekin = 1.26374726413799 | erot = 2.61894189740052 | epot = -12.0164728267167 | etot = -8.13378366517818 -203000 ekin = 1.34751597563128 | erot = 2.56419616426444 | epot = -12.0454958058709 | etot = -8.13378366597521 -204000 ekin = 1.44203337890014 | erot = 2.52468734318922 | epot = -12.1005043890645 | etot = -8.13378366697514 -205000 ekin = 1.53246038205369 | erot = 2.49972903140502 | epot = -12.1659730814068 | etot = -8.13378366794806 -206000 ekin = 1.60510558525686 | erot = 2.48793425280268 | epot = -12.226823506722 | etot = -8.13378366866246 -207000 ekin = 1.6503955672318 | erot = 2.48771410987726 | epot = -12.2718933460774 | etot = -8.13378366896831 -208000 ekin = 1.6647192426388 | erot = 2.49772662877186 | epot = -12.2962295402584 | etot = -8.13378366884771 -209000 ekin = 1.65060780281985 | erot = 2.51706178773876 | epot = -12.3014532589741 | etot = -8.13378366841553 -210000 ekin = 1.6152961353015 | erot = 2.54506818372093 | epot = -12.2941479869023 | etot = -8.13378366787986 -211000 ekin = 1.56815998339941 | erot = 2.58088870847273 | epot = -12.2828323593492 | etot = -8.1337836674771 -212000 ekin = 1.51779769211966 | erot = 2.62289115839993 | epot = -12.2744725179132 | etot = -8.13378366739362 -213000 ekin = 1.46970697786411 | erot = 2.66822787294319 | epot = -12.2717185184984 | etot = -8.13378366769114 -214000 ekin = 1.42551121611936 | erot = 2.71271314915558 | epot = -12.2720080334461 | etot = -8.1337836681712 -215000 ekin = 1.38449526701769 | erot = 2.75113858809828 | epot = -12.2694175238335 | etot = -8.13378366871751 -216000 ekin = 1.34611450510656 | erot = 2.77818905444611 | epot = -12.2580872284511 | etot = -8.13378366889838 -217000 ekin = 1.31348152811926 | erot = 2.7896405318765 | epot = -12.2369057285547 | etot = -8.13378366855898 -218000 ekin = 1.29458639919466 | erot = 2.78319145109127 | epot = -12.2115615182389 | etot = -8.13378366795296 -219000 ekin = 1.29978448123113 | erot = 2.75785865494217 | epot = -12.1914268036072 | etot = -8.13378366743386 -220000 ekin = 1.33694784981763 | erot = 2.7136363430195 | epot = -12.1843678601775 | etot = -8.13378366734035 -221000 ekin = 1.40745643921106 | erot = 2.65092088134252 | epot = -12.1921609882712 | etot = -8.13378366771763 -222000 ekin = 1.50572252625996 | erot = 2.57029476952272 | epot = -12.2098009641037 | etot = -8.13378366832102 -223000 ekin = 1.62210843375796 | erot = 2.47289007334085 | epot = -12.2287821759282 | etot = -8.13378366882936 -224000 ekin = 1.74679393022953 | erot = 2.36097135919324 | epot = -12.2415489584554 | etot = -8.1337836690326 -225000 ekin = 1.87205636329989 | erot = 2.23842454190504 | epot = -12.2442645742133 | etot = -8.13378366900838 -226000 ekin = 1.99134598106712 | erot = 2.11064622098391 | epot = -12.2357758711293 | etot = -8.13378366907824 -227000 ekin = 2.09586639151718 | erot = 1.9836470405116 | epot = -12.2132971015581 | etot = -8.1337836695293 -228000 ekin = 2.17197666667466 | erot = 1.86293503717766 | epot = -12.1686953741912 | etot = -8.13378367033886 -229000 ekin = 2.20263173192656 | erot = 1.75265294154698 | epot = -12.0890683445905 | etot = -8.133783671117 -230000 ekin = 2.17321554606928 | erot = 1.65532359970842 | epot = -11.9623228171293 | etot = -8.13378367135164 -231000 ekin = 2.07854920573229 | erot = 1.57213281486697 | epot = -11.7844656913359 | etot = -8.13378367073669 -232000 ekin = 1.92671195021964 | erot = 1.50340464294821 | epot = -11.5639002625321 | etot = -8.13378366936424 -233000 ekin = 1.73729705956061 | erot = 1.44896834770241 | epot = -11.320049074932 | etot = -8.13378366766899 -234000 ekin = 1.53556953354815 | erot = 1.40834045937497 | epot = -11.0776936590029 | etot = -8.13378366607974 -235000 ekin = 1.34558700580172 | erot = 1.38078818073889 | epot = -10.8601588514745 | etot = -8.13378366493391 -236000 ekin = 1.18525206422618 | erot = 1.36570263210385 | epot = -10.6847383605463 | etot = -8.13378366421624 -237000 ekin = 1.06637029724371 | erot = 1.36251012102833 | epot = -10.5626640820865 | etot = -8.13378366381442 -238000 ekin = 0.995491212021415 | erot = 1.37070429771399 | epot = -10.4999791733994 | etot = -8.13378366366397 -239000 ekin = 0.975031518632071 | erot = 1.38971384126899 | epot = -10.49852902367 | etot = -8.13378366376892 -240000 ekin = 1.00352423904758 | erot = 1.4186603402425 | epot = -10.5559682434632 | etot = -8.13378366417311 -241000 ekin = 1.07556704774244 | erot = 1.45612900246834 | epot = -10.6654797151283 | etot = -8.13378366491751 -242000 ekin = 1.18122375067339 | erot = 1.49994629855496 | epot = -10.8149537152528 | etot = -8.13378366602447 -243000 ekin = 1.30634294707463 | erot = 1.54703331020089 | epot = -10.9871599246161 | etot = -8.13378366734062 -244000 ekin = 1.43466609576172 | erot = 1.59374373480244 | epot = -11.1621934990192 | etot = -8.13378366845507 -245000 ekin = 1.55091944171262 | erot = 1.63606515904662 | epot = -11.3207682704728 | etot = -8.13378366971357 -246000 ekin = 1.63963426714594 | erot = 1.67091688012747 | epot = -11.44433481791 | etot = -8.13378367063654 -247000 ekin = 1.68912292676109 | erot = 1.69643192578617 | epot = -11.5193385235868 | etot = -8.13378367103955 -248000 ekin = 1.69418623366497 | erot = 1.71223298155038 | epot = -11.5402028860522 | etot = -8.13378367083691 -249000 ekin = 1.65708464249967 | erot = 1.71943097162633 | epot = -11.5102992843205 | etot = -8.13378367019453 -250000 ekin = 1.58639864685292 | erot = 1.72015982289402 | epot = -11.4403421388607 | etot = -8.13378366911377 -251000 ekin = 1.4955593640773 | erot = 1.71716072440084 | epot = -11.3465037564424 | etot = -8.13378366796425 -252000 ekin = 1.39930346630793 | erot = 1.71298107622663 | epot = -11.2460682095263 | etot = -8.13378366699178 -253000 ekin = 1.31034898359465 | erot = 1.70949093459542 | epot = -11.1536235845406 | etot = -8.13378366635058 -254000 ekin = 1.23716194123275 | erot = 1.70776552340113 | epot = -11.0787111307323 | etot = -8.1337836660984 -255000 ekin = 1.1830573384521 | erot = 1.70821467485075 | epot = -11.0250556794499 | etot = -8.13378366614706 -256000 ekin = 1.14729363432733 | erot = 1.71063275158168 | epot = -10.9917100522905 | etot = -8.13378366638151 -257000 ekin = 1.12650460108618 | erot = 1.71454195552784 | epot = -10.9748302232638 | etot = -8.13378366664974 -258000 ekin = 1.11669715917854 | erot = 1.71938873503291 | epot = -10.9698695610653 | etot = -8.13378366685386 -259000 ekin = 1.11461746403823 | erot = 1.72463904931068 | epot = -10.973040180336 | etot = -8.13378366698711 -260000 ekin = 1.11796213299236 | erot = 1.72976096813939 | epot = -10.981506768234 | etot = -8.13378366710223 -261000 ekin = 1.12495929560755 | erot = 1.73429797646801 | epot = -10.9930409392085 | etot = -8.1337836671329 -262000 ekin = 1.13415334886775 | erot = 1.73799782227182 | epot = -11.0059348383752 | etot = -8.13378366723562 -263000 ekin = 1.14419248657758 | erot = 1.74014341283967 | epot = -11.0181195666639 | etot = -8.13378366724668 -264000 ekin = 1.15486713033053 | erot = 1.7401404967673 | epot = -11.0287912942166 | etot = -8.13378366711881 -265000 ekin = 1.16757148072449 | erot = 1.73774643956173 | epot = -11.0391015871626 | etot = -8.1337836668764 -266000 ekin = 1.18492523334689 | erot = 1.73313774545392 | epot = -11.0518466454007 | etot = -8.13378366659988 -267000 ekin = 1.20976553808707 | erot = 1.72682085390381 | epot = -11.0703700583714 | etot = -8.13378366638055 -268000 ekin = 1.24403111905802 | erot = 1.71946869065433 | epot = -11.0972834759964 | etot = -8.13378366628403 -269000 ekin = 1.28796807043146 | erot = 1.71176934564053 | epot = -11.1335210824081 | etot = -8.13378366633612 -270000 ekin = 1.33984072253416 | erot = 1.70434119615581 | epot = -11.1779655852127 | etot = -8.13378366652273 -271000 ekin = 1.39615730896201 | erot = 1.69774776464813 | epot = -11.227688740386 | etot = -8.13378366677587 -272000 ekin = 1.45234426470507 | erot = 1.69276715684496 | epot = -11.2788950886237 | etot = -8.13378366707369 -273000 ekin = 1.50368133069818 | erot = 1.68992546991268 | epot = -11.3273904679252 | etot = -8.13378366731432 -274000 ekin = 1.54639996325692 | erot = 1.68983337628906 | epot = -11.370017006958 | etot = -8.13378366741207 -275000 ekin = 1.57877490148782 | erot = 1.69332235277359 | epot = -11.405880921593 | etot = -8.13378366733158 -276000 ekin = 1.60168052283352 | erot = 1.70138855155485 | epot = -11.4368527414861 | etot = -8.1337836670977 -277000 ekin = 1.61832490283022 | erot = 1.71502642603267 | epot = -11.4671349956655 | etot = -8.13378366680262 -278000 ekin = 1.63311060675218 | erot = 1.73495415768089 | epot = -11.501848431012 | etot = -8.1337836665789 -279000 ekin = 1.64995273994814 | erot = 1.76130541527939 | epot = -11.5450418217722 | etot = -8.1337836665447 -280000 ekin = 1.67073877093319 | erot = 1.79339849893235 | epot = -11.5979209366104 | etot = -8.1337836667449 -281000 ekin = 1.69438407984855 | erot = 1.82970064438583 | epot = -11.6578683914556 | etot = -8.13378366722118 -282000 ekin = 1.71376506080659 | erot = 1.86795891950317 | epot = -11.7155076481287 | etot = -8.13378366781891 -283000 ekin = 1.72224450525134 | erot = 1.90529068548182 | epot = -11.7613188590736 | etot = -8.13378366834043 -284000 ekin = 1.71505262177091 | erot = 1.93881515489562 | epot = -11.7876514453522 | etot = -8.13378366868565 -285000 ekin = 1.68954869056389 | erot = 1.96608819497543 | epot = -11.7894205543611 | etot = -8.1337836688218 -286000 ekin = 1.6455513774762 | erot = 1.98537597121296 | epot = -11.7647110174623 | etot = -8.13378366877313 -287000 ekin = 1.58495470813084 | erot = 1.99578989882447 | epot = -11.7145282755466 | etot = -8.13378366859128 -288000 ekin = 1.51101761585498 | erot = 1.997297767928 | epot = -11.6420990521125 | etot = -8.13378366832957 -289000 ekin = 1.42766231980924 | erot = 1.99063899576454 | epot = -11.5520849836069 | etot = -8.13378366803313 -290000 ekin = 1.33894501486224 | erot = 1.97716758999151 | epot = -11.4498962725851 | etot = -8.13378366773135 -291000 ekin = 1.24881721188078 | erot = 1.95864649302987 | epot = -11.3412473723324 | etot = -8.1337836674218 -292000 ekin = 1.16137515575752 | erot = 1.9370295819175 | epot = -11.2321884047302 | etot = -8.13378366705515 -293000 ekin = 1.08169833470813 | erot = 1.91427738455251 | epot = -11.1297593858174 | etot = -8.13378366655679 -294000 ekin = 1.01689863826428 | erot = 1.89223243581134 | epot = -11.0429147399724 | etot = -8.13378366589681 -295000 ekin = 0.976377352950436 | erot = 1.87253324956362 | epot = -10.9826942676921 | etot = -8.13378366517802 -296000 ekin = 0.970182395978853 | erot = 1.85650679550316 | epot = -10.9604728561383 | etot = -8.13378366465628 -297000 ekin = 1.00537151816994 | erot = 1.84499118418623 | epot = -10.9841463669816 | etot = -8.1337836646254 -298000 ekin = 1.08200534146755 | erot = 1.83812417715671 | epot = -11.0539131838581 | etot = -8.13378366523386 -299000 ekin = 1.19125189129762 | erot = 1.83519410294265 | epot = -11.1602296606164 | etot = -8.13378366637616 -300000 ekin = 1.31698721061339 | erot = 1.83465168975443 | epot = -11.2854225681148 | etot = -8.13378366774697 -301000 ekin = 1.44008784809306 | erot = 1.83433803115556 | epot = -11.4082095482411 | etot = -8.13378366899252 -302000 ekin = 1.54329548540286 | erot = 1.83190000196868 | epot = -11.5089791572108 | etot = -8.13378366983924 -303000 ekin = 1.61484992407284 | erot = 1.82529439832888 | epot = -11.5739279925558 | etot = -8.13378367015409 -304000 ekin = 1.65011047810433 | erot = 1.81324433416773 | epot = -11.5971384822047 | etot = -8.13378366993262 -305000 ekin = 1.65140814366736 | erot = 1.79549497030326 | epot = -11.5806867832608 | etot = -8.13378366929013 -306000 ekin = 1.62643416627377 | erot = 1.77280218913901 | epot = -11.533020023822 | etot = -8.13378366840924 -307000 ekin = 1.58577500467182 | erot = 1.74668500708233 | epot = -11.4662436792488 | etot = -8.13378366749463 -308000 ekin = 1.54030424866681 | erot = 1.71903801624656 | epot = -11.3931259316282 | etot = -8.13378366671483 -309000 ekin = 1.49900091050482 | erot = 1.69173690591874 | epot = -11.3245214826124 | etot = -8.13378366618884 -310000 ekin = 1.46747597212437 | erot = 1.66636932779528 | epot = -11.2676289658614 | etot = -8.13378366594171 -311000 ekin = 1.44771419446156 | erot = 1.6441044887676 | epot = -11.2256023491818 | etot = -8.13378366595262 -312000 ekin = 1.43839141863275 | erot = 1.62568199896143 | epot = -11.1978570837366 | etot = -8.13378366614239 -313000 ekin = 1.43594352565088 | erot = 1.61150443049421 | epot = -11.1812316225552 | etot = -8.1337836664101 -314000 ekin = 1.43595255617279 | erot = 1.60177116104702 | epot = -11.1715073838761 | etot = -8.13378366665631 -315000 ekin = 1.43500742740862 | erot = 1.59648896098777 | epot = -11.1652800551048 | etot = -8.13378366670845 -316000 ekin = 1.43108473245696 | erot = 1.59565804393669 | epot = -11.1605264431174 | etot = -8.13378366672371 -317000 ekin = 1.42390336283974 | erot = 1.59957952106222 | epot = -11.1572665504315 | etot = -8.13378366652955 -318000 ekin = 1.41631295378698 | erot = 1.60866819207144 | epot = -11.1587648120198 | etot = -8.13378366616138 -319000 ekin = 1.41381426232924 | erot = 1.62334142232199 | epot = -11.1709393503737 | etot = -8.13378366572251 -320000 ekin = 1.42315030252084 | erot = 1.64384116840171 | epot = -11.2007751362867 | etot = -8.13378366536418 -321000 ekin = 1.45024845494019 | erot = 1.67003325939975 | epot = -11.254065379577 | etot = -8.13378366523704 -322000 ekin = 1.49815500536719 | erot = 1.70123818171236 | epot = -11.3331768525215 | etot = -8.13378366544195 -323000 ekin = 1.5656935250191 | erot = 1.73609284126415 | epot = -11.4355700322998 | etot = -8.13378366601658 -324000 ekin = 1.64679224021207 | erot = 1.77264010659864 | epot = -11.5532160138045 | etot = -8.13378366699375 -325000 ekin = 1.73163775630944 | erot = 1.80818795205414 | epot = -11.6736093764064 | etot = -8.13378366804283 -326000 ekin = 1.80750329208306 | erot = 1.83980749295526 | epot = -11.7810944543854 | etot = -8.13378366934709 -327000 ekin = 1.85797659456583 | erot = 1.86537346541973 | epot = -11.8571337303115 | etot = -8.13378367032595 -328000 ekin = 1.87027520748892 | erot = 1.88392315073226 | epot = -11.8879820288801 | etot = -8.13378367065894 -329000 ekin = 1.83949589054753 | erot = 1.89597309718836 | epot = -11.8692526579141 | etot = -8.13378367017824 -330000 ekin = 1.77117100868916 | erot = 1.90323589019464 | epot = -11.8081905678794 | etot = -8.13378366899564 -331000 ekin = 1.68023517873261 | erot = 1.90771959425499 | epot = -11.7217384405322 | etot = -8.13378366754461 -332000 ekin = 1.58599656571375 | erot = 1.91066851347188 | epot = -11.6304487455355 | etot = -8.13378366634985 -333000 ekin = 1.50566649891541 | erot = 1.91203797343775 | epot = -11.5514881380513 | etot = -8.13378366569817 -334000 ekin = 1.44997196058942 | erot = 1.91073772769977 | epot = -11.4944933538496 | etot = -8.13378366556045 -335000 ekin = 1.42175053140811 | erot = 1.90515605629062 | epot = -11.4606902539324 | etot = -8.13378366623365 -336000 ekin = 1.41662531058447 | erot = 1.89330033651394 | epot = -11.443709313723 | etot = -8.13378366662462 -337000 ekin = 1.42902342419931 | erot = 1.87459660541457 | epot = -11.4374036965604 | etot = -8.13378366694656 -338000 ekin = 1.45347553474132 | erot = 1.84924982279079 | epot = -11.436509024704 | etot = -8.13378366717192 -339000 ekin = 1.48532648332251 | erot = 1.81789825388619 | epot = -11.437008404542 | etot = -8.13378366733331 -340000 ekin = 1.52068113212483 | erot = 1.7813105429029 | epot = -11.4357753425016 | etot = -8.13378366747389 -341000 ekin = 1.55606070128828 | erot = 1.74019406298435 | epot = -11.4300384318866 | etot = -8.13378366761401 -342000 ekin = 1.58819693536375 | erot = 1.69515176482855 | epot = -11.4171323679322 | etot = -8.13378366773992 -343000 ekin = 1.61415529814652 | erot = 1.64675903935083 | epot = -11.3946980053116 | etot = -8.13378366781428 -344000 ekin = 1.63171879307199 | erot = 1.5956931979438 | epot = -11.3611956588164 | etot = -8.13378366780064 -345000 ekin = 1.63976605961451 | erot = 1.54282704209179 | epot = -11.3163767694008 | etot = -8.13378366769452 -346000 ekin = 1.63837200138269 | erot = 1.48918714016891 | epot = -11.261342809072 | etot = -8.13378366752041 -347000 ekin = 1.62852754177371 | erot = 1.43587351565002 | epot = -11.1981847247542 | etot = -8.13378366733049 -348000 ekin = 1.61158889283558 | erot = 1.383925469405 | epot = -11.1292980294128 | etot = -8.1337836671722 -349000 ekin = 1.5887355743944 | erot = 1.33422850520572 | epot = -11.0567477466733 | etot = -8.13378366707318 -350000 ekin = 1.56064786721382 | erot = 1.28749851959908 | epot = -10.9819300538446 | etot = -8.13378366703172 -351000 ekin = 1.5275419119129 | erot = 1.24434620359442 | epot = -10.9056717825208 | etot = -8.13378366701344 -352000 ekin = 1.48960299203902 | erot = 1.20538641998081 | epot = -10.8287730789796 | etot = -8.13378366695982 -353000 ekin = 1.44778264502937 | erot = 1.17134399709156 | epot = -10.7529103089083 | etot = -8.13378366678739 -354000 ekin = 1.40533100953332 | erot = 1.1432484492258 | epot = -10.6823631252447 | etot = -8.13378366648562 -355000 ekin = 1.36869095863465 | erot = 1.1225024206929 | epot = -10.624977045382 | etot = -8.13378366605446 -356000 ekin = 1.34490175995569 | erot = 1.10992990778131 | epot = -10.5886153331834 | etot = -8.13378366544639 -357000 ekin = 1.34315796276069 | erot = 1.10621719879611 | epot = -10.5831588263828 | etot = -8.13378366482595 -358000 ekin = 1.37283801207955 | erot = 1.11171347587719 | epot = -10.6183351524124 | etot = -8.13378366445567 -359000 ekin = 1.43996759058378 | erot = 1.12612871057391 | epot = -10.6998799657445 | etot = -8.13378366458682 -360000 ekin = 1.5438844591409 | erot = 1.14830381564085 | epot = -10.8259719400993 | etot = -8.13378366531752 -361000 ekin = 1.6758653150916 | erot = 1.1761890541914 | epot = -10.9858380358532 | etot = -8.13378366657025 -362000 ekin = 1.82005627455488 | erot = 1.20703160753363 | epot = -11.1608715500439 | etot = -8.13378366795535 -363000 ekin = 1.9585058393723 | erot = 1.23798141777755 | epot = -11.3302709261634 | etot = -8.13378366901354 -364000 ekin = 2.07580017664351 | erot = 1.26672677095187 | epot = -11.4763106177171 | etot = -8.13378367012168 -365000 ekin = 2.15891662517396 | erot = 1.29173621495671 | epot = -11.584436510601 | etot = -8.13378367047035 -366000 ekin = 2.20238380195759 | erot = 1.31262064914767 | epot = -11.648788121337 | etot = -8.13378367023179 -367000 ekin = 2.20851727275297 | erot = 1.33022857587875 | epot = -11.6725295182418 | etot = -8.13378366961006 -368000 ekin = 2.18513118770515 | erot = 1.34632721320016 | epot = -11.6652420696031 | etot = -8.13378366869782 -369000 ekin = 2.14321144646592 | erot = 1.36315448463329 | epot = -11.6401495989026 | etot = -8.13378366780341 -370000 ekin = 2.0938828241329 | erot = 1.3829685872043 | epot = -11.6106350785139 | etot = -8.13378366717668 -371000 ekin = 2.04539161606643 | erot = 1.40758201280279 | epot = -11.5867572956931 | etot = -8.13378366682384 -372000 ekin = 2.00261126514667 | erot = 1.43827057512733 | epot = -11.5746655069399 | etot = -8.13378366666586 -373000 ekin = 1.96798302472881 | erot = 1.47584503943877 | epot = -11.5776117307477 | etot = -8.13378366658016 -374000 ekin = 1.9427642201498 | erot = 1.52074221163615 | epot = -11.597290098334 | etot = -8.13378366654806 -375000 ekin = 1.92741631545116 | erot = 1.57302624843808 | epot = -11.6342262305069 | etot = -8.13378366661764 -376000 ekin = 1.92110841836679 | erot = 1.63232320681306 | epot = -11.6872152920288 | etot = -8.13378366684891 -377000 ekin = 1.92083197489726 | erot = 1.69770894533778 | epot = -11.7523245875375 | etot = -8.13378366730242 -378000 ekin = 1.92097158012141 | erot = 1.7676305565423 | epot = -11.8223858045367 | etot = -8.13378366787296 -379000 ekin = 1.9143805691691 | erot = 1.83964318712979 | epot = -11.8878074249498 | etot = -8.13378366865087 -380000 ekin = 1.89241520119535 | erot = 1.91106138176889 | epot = -11.937260252322 | etot = -8.13378366935773 -381000 ekin = 1.84711843121381 | erot = 1.97933543814508 | epot = -11.9602375392247 | etot = -8.13378366986585 -382000 ekin = 1.77364821788772 | erot = 2.04210934440012 | epot = -11.9495412323447 | etot = -8.13378367005691 -383000 ekin = 1.67178472399728 | erot = 2.09754562136732 | epot = -11.9031140151878 | etot = -8.13378366982318 -384000 ekin = 1.54709556481459 | erot = 2.14438708234362 | epot = -11.8252663163777 | etot = -8.13378366921949 -385000 ekin = 1.41093432867779 | erot = 2.18184182145105 | epot = -11.7265598182848 | etot = -8.13378366815593 -386000 ekin = 1.27958936994579 | erot = 2.21051340231035 | epot = -11.6238864391451 | etot = -8.13378366688898 -387000 ekin = 1.17137861198561 | erot = 2.23163165239764 | epot = -11.5367939301736 | etot = -8.13378366579032 -388000 ekin = 1.10179780402574 | erot = 2.2463475452751 | epot = -11.4819290145282 | etot = -8.13378366522735 -389000 ekin = 1.07882148968846 | erot = 2.25505587957373 | epot = -11.4676610376626 | etot = -8.13378366840039 -390000 ekin = 1.07051570135838 | erot = 2.26936424220882 | epot = -11.4736636037163 | etot = -8.13378366014913 -391000 ekin = 1.12513305991642 | erot = 2.28557987987656 | epot = -11.5444966077453 | etot = -8.1337836679523 -392000 ekin = 1.21295440172366 | erot = 2.2706367034028 | epot = -11.6173747716316 | etot = -8.13378366650518 -393000 ekin = 1.30924312365442 | erot = 2.24076930893579 | epot = -11.6837960997181 | etot = -8.13378366712787 -394000 ekin = 1.40561895760616 | erot = 2.19794335034461 | epot = -11.737345975341 | etot = -8.13378366739023 -395000 ekin = 1.49662707239319 | erot = 2.14293675801978 | epot = -11.7733474977479 | etot = -8.13378366733488 -396000 ekin = 1.5807772799153 | erot = 2.07761988891138 | epot = -11.7921808358758 | etot = -8.13378366704916 -397000 ekin = 1.65955042581882 | erot = 2.00469837191084 | epot = -11.798032464358 | etot = -8.13378366662836 -398000 ekin = 1.73622447988647 | erot = 1.92743077252919 | epot = -11.7974389185614 | etot = -8.13378366614571 -399000 ekin = 1.81471876942244 | erot = 1.84941455049526 | epot = -11.7979169856369 | etot = -8.13378366571923 -400000 ekin = 1.89831345083278 | erot = 1.77428869309233 | epot = -11.8063858093355 | etot = -8.13378366541043 -401000 ekin = 1.98857882165089 | erot = 1.70555701947636 | epot = -11.8279195064046 | etot = -8.13378366527734 -402000 ekin = 2.08469272454778 | erot = 1.64640053761285 | epot = -11.8648769274935 | etot = -8.13378366533283 -403000 ekin = 2.18333492883602 | erot = 1.59947809827672 | epot = -11.9165966926831 | etot = -8.1337836655704 -404000 ekin = 2.27899469657512 | erot = 1.56671457666659 | epot = -11.9794929390995 | etot = -8.13378366585775 -405000 ekin = 2.36506409046644 | erot = 1.54904572147253 | epot = -12.0478934783876 | etot = -8.1337836664486 -406000 ekin = 2.43306193249797 | erot = 1.54630434412229 | epot = -12.1131499437779 | etot = -8.13378366715766 -407000 ekin = 2.47364186380494 | erot = 1.55689186413063 | epot = -12.1643173959541 | etot = -8.13378366801855 -408000 ekin = 2.47760299472499 | erot = 1.5781064138446 | epot = -12.1894930773328 | etot = -8.13378366876325 -409000 ekin = 2.43822850842607 | erot = 1.60664113475467 | epot = -12.1786533122588 | etot = -8.13378366907809 -410000 ekin = 2.35516301280273 | erot = 1.63934184028366 | epot = -12.1282885218163 | etot = -8.1337836687299 -411000 ekin = 2.23661952277215 | erot = 1.67408087730624 | epot = -12.0444840678237 | etot = -8.13378366774526 -412000 ekin = 2.09851267461913 | erot = 1.71012170017578 | epot = -11.9424180412146 | etot = -8.1337836664197 -413000 ekin = 1.96056484793908 | erot = 1.7477880401112 | epot = -11.8421365532043 | etot = -8.13378366515403 -414000 ekin = 1.84128090481493 | erot = 1.78771082122122 | epot = -11.7627753903064 | etot = -8.13378366427029 -415000 ekin = 1.7539044233613 | erot = 1.83009103154469 | epot = -11.7177791188321 | etot = -8.13378366392606 -416000 ekin = 1.70439570487831 | erot = 1.87425008285661 | epot = -11.7124294518623 | etot = -8.13378366412735 -417000 ekin = 1.69131554252948 | erot = 1.918501478837 | epot = -11.7436006861831 | etot = -8.13378366481665 -418000 ekin = 1.7068949003181 | erot = 1.96025799788764 | epot = -11.8009365639631 | etot = -8.13378366575732 -419000 ekin = 1.73962222230371 | erot = 1.99637255840703 | epot = -11.8697784474997 | etot = -8.13378366678895 -420000 ekin = 1.77669286262483 | erot = 2.02357619714979 | epot = -11.9340527274781 | etot = -8.13378366770344 -421000 ekin = 1.8065782408294 | erot = 2.03903049555701 | epot = -11.9793924047138 | etot = -8.13378366832744 -422000 ekin = 1.82111290085909 | erot = 2.04088419799601 | epot = -11.9957807674282 | etot = -8.13378366857305 -423000 ekin = 1.81648584568676 | erot = 2.02865244729856 | epot = -11.9789219614447 | etot = -8.13378366845938 -424000 ekin = 1.79301691785087 | erot = 2.00326876348606 | epot = -11.9300693494109 | etot = -8.13378366807394 -425000 ekin = 1.75424046968078 | erot = 1.96680784722196 | epot = -11.854831984411 | etot = -8.13378366750822 -426000 ekin = 1.70601392329189 | erot = 1.92202692837053 | epot = -11.7618245184899 | etot = -8.1337836668275 -427000 ekin = 1.65580906012917 | erot = 1.87186985441136 | epot = -11.6614625806787 | etot = -8.13378366613817 -428000 ekin = 1.61207963969401 | erot = 1.81905558542235 | epot = -11.5649188905524 | etot = -8.13378366543605 -429000 ekin = 1.5833999942279 | erot = 1.7657989317176 | epot = -11.4829825908563 | etot = -8.13378366491079 -430000 ekin = 1.57646033947372 | erot = 1.71346152699375 | epot = -11.4237055311687 | etot = -8.13378366470128 -431000 ekin = 1.59418488210765 | erot = 1.66239892772925 | epot = -11.3903674747264 | etot = -8.13378366488948 -432000 ekin = 1.63452809771756 | erot = 1.6120557480409 | epot = -11.3803675111914 | etot = -8.13378366543294 -433000 ekin = 1.69077410977045 | erot = 1.56136635610619 | epot = -11.3859241320172 | etot = -8.13378366614059 -434000 ekin = 1.75368500742851 | erot = 1.50939558466423 | epot = -11.3968642588277 | etot = -8.13378366673501 -435000 ekin = 1.81477188941446 | erot = 1.45598133799928 | epot = -11.4045368944161 | etot = -8.13378366700231 -436000 ekin = 1.86895151228373 | erot = 1.40204530898049 | epot = -11.4047804881002 | etot = -8.13378366683597 -437000 ekin = 1.91551323813672 | erot = 1.34941425923527 | epot = -11.3987111639605 | etot = -8.1337836665885 -438000 ekin = 1.95545357706279 | erot = 1.30011080733717 | epot = -11.3893480508802 | etot = -8.13378366648026 -439000 ekin = 1.98811153075646 | erot = 1.25557284833876 | epot = -11.3774680457415 | etot = -8.13378366664625 -440000 ekin = 2.00986623436097 | erot = 1.2163020416111 | epot = -11.3599519429673 | etot = -8.13378366699526 -441000 ekin = 2.0153035076586 | erot = 1.18202297032889 | epot = -11.3311101452758 | etot = -8.13378366728832 -442000 ekin = 1.99936349679035 | erot = 1.15207873138256 | epot = -11.2852258960272 | etot = -8.13378366785425 -443000 ekin = 1.95696749681663 | erot = 1.12547607064077 | epot = -11.216227234986 | etot = -8.13378366752865 -444000 ekin = 1.89166490098974 | erot = 1.10194461447989 | epot = -11.1273931823301 | etot = -8.13378366686045 -445000 ekin = 1.81328868644751 | erot = 1.08168732032588 | epot = -11.0287596725674 | etot = -8.13378366579406 -446000 ekin = 1.73577899474701 | erot = 1.06505071492863 | epot = -10.934613374722 | etot = -8.13378366504638 -447000 ekin = 1.67093185588831 | erot = 1.05239705126931 | epot = -10.8571125714695 | etot = -8.13378366431192 -448000 ekin = 1.6291185681957 | erot = 1.04409603312635 | epot = -10.8069982651693 | etot = -8.13378366384729 -449000 ekin = 1.61731626297075 | erot = 1.04041489697141 | epot = -10.7915148237036 | etot = -8.1337836637614 -450000 ekin = 1.63711697605715 | erot = 1.04135992229639 | epot = -10.8122605626986 | etot = -8.13378366434503 -451000 ekin = 1.68320258142166 | erot = 1.04620824656513 | epot = -10.8631944930204 | etot = -8.13378366503363 -452000 ekin = 1.74581668011681 | erot = 1.05391169410103 | epot = -10.9335120399974 | etot = -8.13378366577957 -453000 ekin = 1.81457146100472 | erot = 1.06335165863441 | epot = -11.0117067861179 | etot = -8.1337836664788 -454000 ekin = 1.87975957938335 | erot = 1.07317402238505 | epot = -11.0867172689043 | etot = -8.13378366713586 -455000 ekin = 1.93251877587776 | erot = 1.08171623325473 | epot = -11.1480186769427 | etot = -8.1337836678102 -456000 ekin = 1.96415416826711 | erot = 1.08704156958797 | epot = -11.1849794063562 | etot = -8.13378366850113 -457000 ekin = 1.96605348077107 | erot = 1.0872339429417 | epot = -11.1870710927834 | etot = -8.13378366907065 -458000 ekin = 1.93127523761038 | erot = 1.08096076790399 | epot = -11.146019674778 | etot = -8.13378366926365 -459000 ekin = 1.85771594839341 | erot = 1.06809531780711 | epot = -11.0595949350253 | etot = -8.13378366882483 -460000 ekin = 1.75147188083719 | erot = 1.05009293158359 | epot = -10.9353484800662 | etot = -8.13378366764541 -461000 ekin = 1.62834142733938 | erot = 1.02990811326467 | epot = -10.7920332065062 | etot = -8.13378366590216 -462000 ekin = 1.51195360647934 | erot = 1.01153881174451 | epot = -10.6572760812002 | etot = -8.13378366297633 -463000 ekin = 1.43011910143845 | erot = 1.00022578453823 | epot = -10.5641285481517 | etot = -8.13378366217503 -464000 ekin = 1.39582910827496 | erot = 0.998198432077561 | epot = -10.5278112022032 | etot = -8.13378366185073 -465000 ekin = 1.41007554850175 | erot = 1.0059200900327 | epot = -10.5497793012377 | etot = -8.13378366270329 -466000 ekin = 1.46251969360673 | erot = 1.02219738030602 | epot = -10.6185007378636 | etot = -8.13378366395089 -467000 ekin = 1.49627186628377 | erot = 1.05472101821887 | epot = -10.684776548826 | etot = -8.13378366432334 -468000 ekin = 1.51725853676448 | erot = 1.12479885662203 | epot = -10.7758410579224 | etot = -8.1337836645359 -469000 ekin = 1.58140637755478 | erot = 1.16828828958825 | epot = -10.883478331625 | etot = -8.13378366448195 -470000 ekin = 1.60068578299443 | erot = 1.18114141021191 | epot = -10.9156108575561 | etot = -8.13378366434975 -471000 ekin = 1.59076368327275 | erot = 1.18707237247091 | epot = -10.9116197194443 | etot = -8.1337836637006 -472000 ekin = 1.56124060600587 | erot = 1.18572143101271 | epot = -10.880745699812 | etot = -8.13378366279344 -473000 ekin = 1.52502097411989 | erot = 1.17792025681201 | epot = -10.8367248927673 | etot = -8.13378366183537 -474000 ekin = 1.49533177226198 | erot = 1.16544446213558 | epot = -10.794559895353 | etot = -8.13378366095545 -475000 ekin = 1.48386630176111 | erot = 1.15068540215573 | epot = -10.7683353641552 | etot = -8.13378366023836 -476000 ekin = 1.49971334632826 | erot = 1.13623821677978 | epot = -10.7697352228517 | etot = -8.13378365974365 -477000 ekin = 1.54871118769558 | erot = 1.1244843335277 | epot = -10.8069791813352 | etot = -8.13378366011192 -478000 ekin = 1.62953491120423 | erot = 1.11764268903608 | epot = -10.8809612604802 | etot = -8.13378366023986 -479000 ekin = 1.73735741643918 | erot = 1.11700620811327 | epot = -10.9881472852187 | etot = -8.13378366066626 -480000 ekin = 1.86556210288033 | erot = 1.12262064775157 | epot = -11.1219664120646 | etot = -8.13378366143269 -481000 ekin = 2.00121026337205 | erot = 1.13364860021322 | epot = -11.2686425499513 | etot = -8.133783686366 -482000 ekin = 2.04617329758791 | erot = 1.16256926170154 | epot = -11.3425262237766 | etot = -8.13378366448714 -483000 ekin = 2.14335261834806 | erot = 1.21476273130068 | epot = -11.4918990325578 | etot = -8.13378368290904 -484000 ekin = 2.2027099535623 | erot = 1.23147381806936 | epot = -11.5679674446503 | etot = -8.13378367301867 -485000 ekin = 2.20682939440963 | erot = 1.23835798982089 | epot = -11.5789710574828 | etot = -8.13378367325232 -486000 ekin = 2.16589682794253 | erot = 1.24300370551841 | epot = -11.5426842062897 | etot = -8.13378367282871 -487000 ekin = 2.08668888864966 | erot = 1.24625551752124 | epot = -11.4667280780175 | etot = -8.1337836718466 -488000 ekin = 1.98386509125085 | erot = 1.24977318046638 | epot = -11.3674219422406 | etot = -8.13378367052335 -489000 ekin = 1.87707931030754 | erot = 1.25547012773704 | epot = -11.2663331072054 | etot = -8.13378366916079 -490000 ekin = 1.78677596317084 | erot = 1.26490338721995 | epot = -11.1854630185179 | etot = -8.13378366812706 -491000 ekin = 1.72903831214138 | erot = 1.27867004038139 | epot = -11.1414920203219 | etot = -8.13378366779911 -492000 ekin = 1.71039979057821 | erot = 1.29591768107264 | epot = -11.1401011400708 | etot = -8.13378366841992 -493000 ekin = 1.72454317156128 | erot = 1.31423280426762 | epot = -11.1725596457329 | etot = -8.13378366990395 -494000 ekin = 1.75332785015452 | erot = 1.33022406246675 | epot = -11.2173355843439 | etot = -8.13378367172259 -495000 ekin = 1.77349565825588 | erot = 1.34086561473228 | epot = -11.2481449460261 | etot = -8.13378367303795 -496000 ekin = 1.76725059667724 | erot = 1.34512484286663 | epot = -11.2461591126952 | etot = -8.13378367315135 -497000 ekin = 1.7312763798942 | erot = 1.34494708212178 | epot = -11.2100071339786 | etot = -8.1337836719626 -498000 ekin = 1.6785500090819 | erot = 1.34489121264458 | epot = -11.1572248917632 | etot = -8.13378367003671 -499000 ekin = 1.63191747119711 | erot = 1.35056727533229 | epot = -11.1162684147433 | etot = -8.13378366821386 -500000 ekin = 1.61378359990016 | erot = 1.3667636468144 | epot = -11.1143309138658 | etot = -8.1337836671512 -501000 ekin = 1.63758101988153 | erot = 1.39609850676614 | epot = -11.1674631937492 | etot = -8.13378366710158 -502000 ekin = 1.70413807541162 | erot = 1.43847493669148 | epot = -11.2763966800707 | etot = -8.13378366796759 -503000 ekin = 1.80268297747421 | erot = 1.49115460253747 | epot = -11.4276212495037 | etot = -8.13378366949198 -504000 ekin = 1.91419549778944 | erot = 1.54914693963942 | epot = -11.5971261088563 | etot = -8.13378367142744 -505000 ekin = 2.01490443998012 | erot = 1.60576406504308 | epot = -11.7544521785637 | etot = -8.13378367354047 -506000 ekin = 2.07966541471014 | erot = 1.65345439354067 | epot = -11.8669034836903 | etot = -8.13378367543949 -507000 ekin = 2.0870035389711 | erot = 1.68517460629498 | epot = -11.9059618217443 | etot = -8.13378367647819 -508000 ekin = 2.02663352663423 | erot = 1.69625747623648 | epot = -11.8566746789393 | etot = -8.1337836760686 -509000 ekin = 1.90589064134063 | erot = 1.68599529702703 | epot = -11.7256696125548 | etot = -8.13378367418714 -510000 ekin = 1.74959091232253 | erot = 1.6578768825328 | epot = -11.5412514663215 | etot = -8.13378367146617 -511000 ekin = 1.59231955658714 | erot = 1.61826266731548 | epot = -11.3443658926793 | etot = -8.1337836687767 -512000 ekin = 1.4675585606025 | erot = 1.57434662380356 | epot = -11.1756888512879 | etot = -8.13378366688181 -513000 ekin = 1.39839916093078 | erot = 1.53234768377589 | epot = -11.0645305108162 | etot = -8.1337836661095 -514000 ekin = 1.39338903686576 | erot = 1.49706258344478 | epot = -11.024235286466 | etot = -8.13378366615549 -515000 ekin = 1.44495159062055 | erot = 1.47110271002976 | epot = -11.0498379682116 | etot = -8.13378366756126 -516000 ekin = 1.53288312821577 | erot = 1.45357064724467 | epot = -11.1202374448468 | etot = -8.13378366938636 -517000 ekin = 1.63159033312452 | erot = 1.44224294472879 | epot = -11.2076169492315 | etot = -8.13378367137819 -518000 ekin = 1.71409401455657 | erot = 1.4340839943587 | epot = -11.2819616821534 | etot = -8.13378367323809 -519000 ekin = 1.75665192756545 | erot = 1.42579002916916 | epot = -11.3162256317321 | etot = -8.13378367499745 -520000 ekin = 1.7418734594754 | erot = 1.41504839774918 | epot = -11.2907055324296 | etot = -8.13378367520502 -521000 ekin = 1.66871703040513 | erot = 1.40071550595816 | epot = -11.2032162101125 | etot = -8.13378367374925 -522000 ekin = 1.55952182856079 | erot = 1.38339983650052 | epot = -11.0767053362008 | etot = -8.13378367113947 -523000 ekin = 1.45114556551557 | erot = 1.3656830806487 | epot = -10.9506123146215 | etot = -8.13378366845718 -524000 ekin = 1.38091842212804 | erot = 1.35134919390869 | epot = -10.8660512824825 | etot = -8.13378366644579 -525000 ekin = 1.37601425591404 | erot = 1.34456662955946 | epot = -10.8543645508839 | etot = -8.13378366541038 -526000 ekin = 1.44870428485067 | erot = 1.34909740179289 | epot = -10.9315853521545 | etot = -8.13378366551097 -527000 ekin = 1.59459863547139 | erot = 1.36714947552062 | epot = -11.0955317779062 | etot = -8.13378366691416 -528000 ekin = 1.79183405481955 | erot = 1.39841904593302 | epot = -11.3240367701712 | etot = -8.13378366941866 -529000 ekin = 2.00478978697981 | erot = 1.43972835787733 | epot = -11.5783018172282 | etot = -8.13378367237111 -530000 ekin = 2.19333795601797 | erot = 1.48552207657973 | epot = -11.8126437074869 | etot = -8.13378367488922 -531000 ekin = 2.32431476965854 | erot = 1.52928747155543 | epot = -11.9873859175034 | etot = -8.13378367628947 -532000 ekin = 2.37971447238515 | erot = 1.56539257217842 | epot = -12.0788907210183 | etot = -8.13378367645474 -533000 ekin = 2.35771666715934 | erot = 1.59048999440141 | epot = -12.0819903372246 | etot = -8.13378367566386 -534000 ekin = 2.26899715449254 | erot = 1.60407394358798 | epot = -12.0068547722132 | etot = -8.13378367413272 -535000 ekin = 2.13365177459914 | erot = 1.60831072461823 | epot = -11.8757461712403 | etot = -8.13378367202297 -536000 ekin = 1.97886376167499 | erot = 1.60719127867242 | epot = -11.7198387100764 | etot = -8.13378366972895 -537000 ekin = 1.83421887315024 | erot = 1.60523898301454 | epot = -11.5732415239291 | etot = -8.13378366776436 -538000 ekin = 1.72531720892644 | erot = 1.6063251928936 | epot = -11.4654260683311 | etot = -8.13378366651106 -539000 ekin = 1.66856519905571 | erot = 1.6130147293037 | epot = -11.4153635944826 | etot = -8.13378366612323 -540000 ekin = 1.66907056567834 | erot = 1.62662968765102 | epot = -11.4294839194914 | etot = -8.13378366616205 -541000 ekin = 1.72153495927027 | erot = 1.64788745986125 | epot = -11.5032060864798 | etot = -8.13378366734831 -542000 ekin = 1.80903650496826 | erot = 1.6754786968006 | epot = -11.6182988706809 | etot = -8.13378366891207 -543000 ekin = 1.90894616835527 | erot = 1.70734508947704 | epot = -11.7500749283668 | etot = -8.13378367053448 -544000 ekin = 1.99777842839545 | erot = 1.74125357780754 | epot = -11.8728156781218 | etot = -8.13378367191885 -545000 ekin = 2.05546409374589 | erot = 1.77521000036354 | epot = -11.9644577669439 | etot = -8.13378367283447 -546000 ekin = 2.0686759531372 | erot = 1.80779483608995 | epot = -12.010254462383 | etot = -8.13378367315581 -547000 ekin = 2.03267806245649 | erot = 1.83838588998092 | epot = -12.0048476253046 | etot = -8.13378367286718 -548000 ekin = 1.95148731421225 | erot = 1.86718390882578 | epot = -11.9524548951405 | etot = -8.13378367210244 -549000 ekin = 1.8364504233007 | erot = 1.89487456520005 | epot = -11.8651086595368 | etot = -8.13378367103609 -550000 ekin = 1.70373130495423 | erot = 1.92233248820751 | epot = -11.759847463038 | etot = -8.13378366987622 -551000 ekin = 1.57139422781184 | erot = 1.95024291868203 | epot = -11.6554208153043 | etot = -8.13378366881045 -552000 ekin = 1.45663332557803 | erot = 1.97878558863039 | epot = -11.5692025822013 | etot = -8.13378366799288 -553000 ekin = 1.37337409019781 | erot = 2.00744335365785 | epot = -11.514601111401 | etot = -8.13378366754535 -554000 ekin = 1.33029485862609 | erot = 2.03496657145449 | epot = -11.4990450976237 | etot = -8.13378366754314 -555000 ekin = 1.32945359625969 | erot = 2.05953157376214 | epot = -11.5227688380181 | etot = -8.13378366799624 -556000 ekin = 1.36589068757554 | erot = 2.07909837609474 | epot = -11.5787727324803 | etot = -8.13378366881005 -557000 ekin = 1.42857577084349 | erot = 2.09193210847118 | epot = -11.6542915491153 | etot = -8.13378366980064 -558000 ekin = 1.50275359964642 | erot = 2.0971531414025 | epot = -11.7336904117795 | etot = -8.13378367073055 -559000 ekin = 1.5732183090821 | erot = 2.09511862189602 | epot = -11.8021206023728 | etot = -8.13378367139464 -560000 ekin = 1.62740172364156 | erot = 2.08745496893393 | epot = -11.8486403643022 | etot = -8.13378367172671 -561000 ekin = 1.65692416188639 | erot = 2.07666092047554 | epot = -11.8673687541686 | etot = -8.1337836718067 -562000 ekin = 1.65737426356301 | erot = 2.06544534214492 | epot = -11.8566032774398 | etot = -8.13378367173188 -563000 ekin = 1.62727808428054 | erot = 2.05615555038101 | epot = -11.8172173064481 | etot = -8.13378367178653 -564000 ekin = 1.56679933056227 | erot = 2.05047511799567 | epot = -11.7510581199095 | etot = -8.13378367135161 -565000 ekin = 1.48206055329241 | erot = 2.04917576858623 | epot = -11.6650199925243 | etot = -8.13378367064571 -566000 ekin = 1.38423866544633 | erot = 2.05221850150355 | epot = -11.5702408367324 | etot = -8.13378366978251 -567000 ekin = 1.28749391779739 | erot = 2.05873429505507 | epot = -11.4800118818374 | etot = -8.1337836689849 -568000 ekin = 1.20570431103048 | erot = 2.06705692034106 | epot = -11.4065448998275 | etot = -8.13378366845593 -569000 ekin = 1.14918558023023 | erot = 2.07495244466236 | epot = -11.3579216931806 | etot = -8.13378366828806 -570000 ekin = 1.12276449646133 | erot = 2.0800727296248 | epot = -11.3366208945299 | etot = -8.13378366844375 -571000 ekin = 1.12567595872038 | erot = 2.08050218013808 | epot = -11.3399618076578 | etot = -8.13378366879936 -572000 ekin = 1.15294903410684 | erot = 2.07519259345207 | epot = -11.3619252967597 | etot = -8.1337836692008 -573000 ekin = 1.19838854918916 | erot = 2.06451015558718 | epot = -11.3966823740033 | etot = -8.13378366922693 -574000 ekin = 1.25460427389363 | erot = 2.04968889738792 | epot = -11.4380768408067 | etot = -8.13378366952511 -575000 ekin = 1.31454735695641 | erot = 2.03199549862925 | epot = -11.4803265251173 | etot = -8.1337836695316 -576000 ekin = 1.37512583611565 | erot = 2.01319845741347 | epot = -11.5221079628331 | etot = -8.13378366930401 -577000 ekin = 1.43682760503374 | erot = 1.99528982934824 | epot = -11.5659011033457 | etot = -8.13378366896374 -578000 ekin = 1.50235588202076 | erot = 1.98017269182895 | epot = -11.6163122424743 | etot = -8.13378366862455 -579000 ekin = 1.57520818416944 | erot = 1.96938672247359 | epot = -11.6783785750011 | etot = -8.13378366835812 -580000 ekin = 1.65868462493027 | erot = 1.96390249857606 | epot = -11.7563707921455 | etot = -8.13378366863916 -581000 ekin = 1.75247311826583 | erot = 1.964193085348 | epot = -11.8504498724769 | etot = -8.1337836688631 -582000 ekin = 1.85283782857648 | erot = 1.96967477641674 | epot = -11.9562962743711 | etot = -8.13378366937788 -583000 ekin = 1.95429754597291 | erot = 1.97826405495591 | epot = -12.066345271253 | etot = -8.13378367032418 -584000 ekin = 2.04662916571901 | erot = 1.98631443704582 | epot = -12.1667272745352 | etot = -8.13378367177041 -585000 ekin = 2.11419694671166 | erot = 1.98862566442593 | epot = -12.2366062846758 | etot = -8.13378367353824 -586000 ekin = 2.13871236987807 | erot = 1.97915340581891 | epot = -12.2516494507778 | etot = -8.13378367508081 -587000 ekin = 2.10465783247187 | erot = 1.95256271523672 | epot = -12.1910042235991 | etot = -8.13378367589049 -588000 ekin = 2.00543191748367 | erot = 1.90599988278188 | epot = -12.0452154755429 | etot = -8.13378367527739 -589000 ekin = 1.85115446103193 | erot = 1.84021509336813 | epot = -11.8251532276766 | etot = -8.13378367327653 -590000 ekin = 1.66921622806881 | erot = 1.7593335110468 | epot = -11.5623334095075 | etot = -8.13378367039186 -591000 ekin = 1.4977485483699 | erot = 1.66961531493353 | epot = -11.301147530791 | etot = -8.13378366748759 -592000 ekin = 1.3741820859932 | erot = 1.57786762200031 | epot = -11.0858333735134 | etot = -8.13378366551992 -593000 ekin = 1.32230765433201 | erot = 1.49017042368006 | epot = -10.9462617430894 | etot = -8.13378366507729 -594000 ekin = 1.34433584581037 | erot = 1.41110289037398 | epot = -10.8892224022201 | etot = -8.13378366603572 -595000 ekin = 1.42313762141316 | erot = 1.34352894995369 | epot = -10.9004502389494 | etot = -8.13378366758259 -596000 ekin = 1.53140640357297 | erot = 1.2890571416378 | epot = -10.954247214935 | etot = -8.13378366972426 -597000 ekin = 1.63793776665428 | erot = 1.24822708399061 | epot = -11.0199485217856 | etot = -8.13378367114073 -598000 ekin = 1.71853369497769 | erot = 1.2204230558525 | epot = -11.0727404229811 | etot = -8.13378367215094 -599000 ekin = 1.75676579673027 | erot = 1.20417119499066 | epot = -11.0947206644564 | etot = -8.1337836727355 -600000 ekin = 1.74415562351976 | erot = 1.19748501258577 | epot = -11.0754243089205 | etot = -8.13378367281501 -601000 ekin = 1.68078686628586 | erot = 1.19842786468434 | epot = -11.0129984032571 | etot = -8.13378367228694 -602000 ekin = 1.57592768465231 | erot = 1.20571835984157 | epot = -10.9154297156343 | etot = -8.13378367114043 -603000 ekin = 1.44736021988517 | erot = 1.21906556666636 | epot = -10.8002094561225 | etot = -8.13378366957098 -604000 ekin = 1.31829530123861 | erot = 1.23900632721026 | epot = -10.6910852964334 | etot = -8.13378366798455 -605000 ekin = 1.21203583246857 | erot = 1.26625018196504 | epot = -10.6120696811956 | etot = -8.13378366676199 -606000 ekin = 1.14717881943141 | erot = 1.30114918573908 | epot = -10.5821116711541 | etot = -8.13378366598363 -607000 ekin = 1.13493137969479 | erot = 1.34344256501772 | epot = -10.6121576106247 | etot = -8.13378366591218 -608000 ekin = 1.17769398074636 | erot = 1.39211398656162 | epot = -10.7035916336137 | etot = -8.13378366630573 -609000 ekin = 1.27083042497278 | erot = 1.44572829443333 | epot = -10.8503423864876 | etot = -8.13378366708152 -610000 ekin = 1.40359308953523 | erot = 1.50241692808371 | epot = -11.0397936861299 | etot = -8.13378366851095 -611000 ekin = 1.55996607947085 | erot = 1.55982171139623 | epot = -11.253571460636 | etot = -8.13378366976893 -612000 ekin = 1.72323074885771 | erot = 1.61567444068065 | epot = -11.4726888606333 | etot = -8.13378367109498 -613000 ekin = 1.87623356286519 | erot = 1.6673223462411 | epot = -11.6773395814989 | etot = -8.13378367239258 -614000 ekin = 2.00332542687796 | erot = 1.7118578677057 | epot = -11.848966967905 | etot = -8.13378367332138 -615000 ekin = 2.0938447106915 | erot = 1.74706892485491 | epot = -11.9746973091449 | etot = -8.13378367359853 -616000 ekin = 2.14582652012112 | erot = 1.77208418550434 | epot = -12.051694378647 | etot = -8.13378367302157 -617000 ekin = 2.16764032551907 | erot = 1.787864761544 | epot = -12.0892887588653 | etot = -8.13378367180225 -618000 ekin = 2.17543321836212 | erot = 1.79702594193842 | epot = -12.1062428306546 | etot = -8.1337836703541 -619000 ekin = 2.1876501512488 | erot = 1.8030963157551 | epot = -12.124530136227 | etot = -8.13378366922312 -620000 ekin = 2.21827388575881 | erot = 1.80941579610169 | epot = -12.1614733506214 | etot = -8.13378366876093 -621000 ekin = 2.27256724286288 | erot = 1.81817906105508 | epot = -12.2245299729512 | etot = -8.13378366903325 -622000 ekin = 2.34686215368936 | erot = 1.82980019933667 | epot = -12.3104460229147 | etot = -8.13378366988869 -623000 ekin = 2.4307948396215 | erot = 1.84272954678992 | epot = -12.4073080575094 | etot = -8.13378367109801 -624000 ekin = 2.51074859399526 | erot = 1.85365912854803 | epot = -12.4981913948869 | etot = -8.1337836723436 -625000 ekin = 2.57376014758728 | erot = 1.85839628629478 | epot = -12.5659401070749 | etot = -8.13378367319283 -626000 ekin = 2.61178608744766 | erot = 1.85335246050013 | epot = -12.5989222212804 | etot = -8.13378367333261 -627000 ekin = 2.6243966691599 | erot = 1.83675929860226 | epot = -12.5949396406032 | etot = -8.13378367284104 -628000 ekin = 2.61715143116715 | erot = 1.80883297814718 | epot = -12.5597680815357 | etot = -8.1337836722214 -629000 ekin = 2.59614002780091 | erot = 1.77076928021921 | epot = -12.5006929799575 | etot = -8.1337836719374 -630000 ekin = 2.56316564608668 | erot = 1.723688622724 | epot = -12.4206379408549 | etot = -8.13378367204425 -631000 ekin = 2.51545670840082 | erot = 1.66841938704622 | epot = -12.3176597676969 | etot = -8.13378367224985 -632000 ekin = 2.4489810628424 | erot = 1.60594586085273 | epot = -12.1887105959476 | etot = -8.13378367225249 -633000 ekin = 2.36287257797967 | erot = 1.53782426737418 | epot = -12.0344805167116 | etot = -8.1337836713577 -634000 ekin = 2.26405242524487 | erot = 1.46623278030137 | epot = -11.8640688761309 | etot = -8.13378367058465 -635000 ekin = 2.16101755721023 | erot = 1.39475566087719 | epot = -11.6895568877986 | etot = -8.13378366971122 -636000 ekin = 2.06475253332371 | erot = 1.32686506233873 | epot = -11.5254012642579 | etot = -8.13378366859544 -637000 ekin = 1.98973271037489 | erot = 1.26596624428898 | epot = -11.3894826221215 | etot = -8.1337836674576 -638000 ekin = 1.95146778322825 | erot = 1.21514985243662 | epot = -11.3004013022987 | etot = -8.13378366663381 -639000 ekin = 1.96182069136293 | erot = 1.17695161175979 | epot = -11.272555969308 | etot = -8.13378366618532 -640000 ekin = 2.02679898932639 | erot = 1.15239183903012 | epot = -11.3129744949322 | etot = -8.13378366657568 -641000 ekin = 2.14199910312227 | erot = 1.14071086556531 | epot = -11.4164936363349 | etot = -8.13378366764727 -642000 ekin = 2.29285046318152 | erot = 1.13915186811449 | epot = -11.5657860007545 | etot = -8.13378366945849 -643000 ekin = 2.45552552112392 | erot = 1.14338828233112 | epot = -11.7326974750702 | etot = -8.13378367161514 -644000 ekin = 2.60133752583305 | erot = 1.14835367490429 | epot = -11.8834748743272 | etot = -8.1337836735899 -645000 ekin = 2.70371430392415 | erot = 1.14938437136379 | epot = -11.9868823501667 | etot = -8.1337836748788 -646000 ekin = 2.744636075582 | erot = 1.14332224209664 | epot = -12.0217419928935 | etot = -8.13378367521483 -647000 ekin = 2.71817787236065 | erot = 1.12915792946784 | epot = -11.9811194764621 | etot = -8.13378367463366 -648000 ekin = 2.63028246065005 | erot = 1.10798613625818 | epot = -11.872052270303 | etot = -8.13378367339473 -649000 ekin = 2.49559189346646 | erot = 1.08245328244387 | epot = -11.7118288477749 | etot = -8.13378367186454 -650000 ekin = 2.33293161554164 | erot = 1.05592857135036 | epot = -11.5226438572628 | etot = -8.13378367037085 -651000 ekin = 2.16312160403298 | erot = 1.03179243268154 | epot = -11.3286977053646 | etot = -8.13378366865011 -652000 ekin = 2.00437764472146 | erot = 1.01263346474868 | epot = -11.1507947776017 | etot = -8.13378366813157 -653000 ekin = 1.86320148187803 | erot = 0.999771298662386 | epot = -10.9967564484983 | etot = -8.13378366795787 -654000 ekin = 1.74159938814689 | erot = 0.993638993393247 | epot = -10.8690220495596 | etot = -8.13378366801952 -655000 ekin = 1.63877614369039 | erot = 0.99396111060154 | epot = -10.7665209224779 | etot = -8.13378366818596 -656000 ekin = 1.55293696393068 | erot = 0.999977751464522 | epot = -10.6866983837236 | etot = -8.1337836683284 -657000 ekin = 1.4830110556397 | erot = 1.01069155837519 | epot = -10.6274862823631 | etot = -8.13378366834819 -658000 ekin = 1.42991653831793 | erot = 1.02511295990871 | epot = -10.5888131664256 | etot = -8.13378366819894 -659000 ekin = 1.39703562132026 | erot = 1.04246417552511 | epot = -10.5732834647551 | etot = -8.13378366790973 -660000 ekin = 1.38964145709929 | erot = 1.06228082947049 | epot = -10.5857059541379 | etot = -8.13378366756814 -661000 ekin = 1.41337783438477 | erot = 1.08434723256929 | epot = -10.6315087343526 | etot = -8.13378366739853 -662000 ekin = 1.47169034616437 | erot = 1.10850483082505 | epot = -10.7139788445443 | etot = -8.13378366755489 -663000 ekin = 1.56097330111961 | erot = 1.13389735843563 | epot = -10.828654328347 | etot = -8.13378366879182 -664000 ekin = 1.66624490138187 | erot = 1.15850228666744 | epot = -10.9585308577766 | etot = -8.13378366972733 -665000 ekin = 1.77303863682182 | erot = 1.18152952432618 | epot = -11.0883518319651 | etot = -8.13378367081709 -666000 ekin = 1.86640057268967 | erot = 1.20258304574751 | epot = -11.2027672900294 | etot = -8.13378367159224 -667000 ekin = 1.93466412848224 | erot = 1.22193419207504 | epot = -11.2903819923641 | etot = -8.13378367180684 -668000 ekin = 1.97306030167035 | erot = 1.24062017116845 | epot = -11.3474641442683 | etot = -8.13378367142951 -669000 ekin = 1.98443783023637 | erot = 1.26004202124033 | epot = -11.378263522163 | etot = -8.13378367068634 -670000 ekin = 1.9765286197099 | erot = 1.28134194904741 | epot = -11.3916542389414 | etot = -8.13378367018408 -671000 ekin = 1.9564957951922 | erot = 1.30490078083266 | epot = -11.3951802458008 | etot = -8.13378366977592 -672000 ekin = 1.92875532537167 | erot = 1.33065660863054 | epot = -11.393195603566 | etot = -8.13378366956377 -673000 ekin = 1.89553670247147 | erot = 1.35854540535517 | epot = -11.3878657772974 | etot = -8.13378366947073 -674000 ekin = 1.85764904382712 | erot = 1.38884570045576 | epot = -11.3802784136313 | etot = -8.13378366934839 -675000 ekin = 1.81704545026849 | erot = 1.42228413605197 | epot = -11.3731132555849 | etot = -8.13378366926441 -676000 ekin = 1.7750503131025 | erot = 1.45971003523414 | epot = -11.3685440174361 | etot = -8.13378366909944 -677000 ekin = 1.73347451743517 | erot = 1.50191216833304 | epot = -11.3691703547236 | etot = -8.13378366895543 -678000 ekin = 1.69449339360511 | erot = 1.54922606358681 | epot = -11.3775031261123 | etot = -8.13378366892035 -679000 ekin = 1.65969071094794 | erot = 1.60118456838311 | epot = -11.3946589483665 | etot = -8.13378366903543 -680000 ekin = 1.62957005382932 | erot = 1.65634116858653 | epot = -11.4196948917059 | etot = -8.13378366929006 -681000 ekin = 1.60362252577982 | erot = 1.71228358652976 | epot = -11.4496897819403 | etot = -8.13378366963076 -682000 ekin = 1.58083074253738 | erot = 1.7658282644008 | epot = -11.4804426769224 | etot = -8.13378366998426 -683000 ekin = 1.56032431136392 | erot = 1.8133847914997 | epot = -11.5074927731469 | etot = -8.13378367028329 -684000 ekin = 1.54183455725445 | erot = 1.85142632174186 | epot = -11.5270445498266 | etot = -8.13378367083033 -685000 ekin = 1.52410759949766 | erot = 1.87642082988534 | epot = -11.5343121005203 | etot = -8.13378367113729 -686000 ekin = 1.50494379430242 | erot = 1.88570070119914 | epot = -11.5244281669065 | etot = -8.13378367140491 -687000 ekin = 1.48208036602769 | erot = 1.87831367884654 | epot = -11.4941777164845 | etot = -8.13378367161027 -688000 ekin = 1.45289287171996 | erot = 1.85497856866512 | epot = -11.4416551120323 | etot = -8.13378367164724 -689000 ekin = 1.41601907826432 | erot = 1.8181143734901 | epot = -11.3679171230975 | etot = -8.1337836713431 -690000 ekin = 1.37394775598182 | erot = 1.77166312492028 | epot = -11.2793945514636 | etot = -8.13378367056153 -691000 ekin = 1.33508615019417 | erot = 1.72071496355898 | epot = -11.1895847830891 | etot = -8.13378366933599 -692000 ekin = 1.31344376450669 | erot = 1.67094159749672 | epot = -11.1181690299549 | etot = -8.13378366795151 -693000 ekin = 1.32488046337475 | erot = 1.62783697437785 | epot = -11.0865011046416 | etot = -8.13378366688899 -694000 ekin = 1.38078608497536 | erot = 1.59583179973088 | epot = -11.1104015513359 | etot = -8.13378366662966 -695000 ekin = 1.48192861174078 | erot = 1.57745304982384 | epot = -11.1931653289766 | etot = -8.13378366741196 -696000 ekin = 1.61569966760638 | erot = 1.57278041423419 | epot = -11.3222637509355 | etot = -8.13378366909492 -697000 ekin = 1.75843097203778 | erot = 1.57943520716472 | epot = -11.4716498504213 | etot = -8.13378367121885 -698000 ekin = 1.88185215222092 | erot = 1.59316882058948 | epot = -11.6088046459987 | etot = -8.13378367318828 -699000 ekin = 1.96106579204364 | erot = 1.6089630633681 | epot = -11.7038125298792 | etot = -8.13378367446748 -700000 ekin = 1.98131680913957 | erot = 1.62236339276214 | epot = -11.7374638766332 | etot = -8.13378367473148 -701000 ekin = 1.94164145669884 | erot = 1.6306282568673 | epot = -11.7060533875213 | etot = -8.13378367395514 -702000 ekin = 1.85450233235272 | erot = 1.63328569355592 | epot = -11.6215716983308 | etot = -8.13378367242212 -703000 ekin = 1.7418140490781 | erot = 1.63189519933292 | epot = -11.5074929188567 | etot = -8.13378367044569 -704000 ekin = 1.62890053404882 | erot = 1.6293262484493 | epot = -11.3920104513919 | etot = -8.13378366889381 -705000 ekin = 1.53704055738389 | erot = 1.6282829775182 | epot = -11.299107202664 | etot = -8.13378366776194 -706000 ekin = 1.48137553865796 | erot = 1.63090498235445 | epot = -11.2460641881485 | etot = -8.13378366713611 -707000 ekin = 1.47012654301194 | erot = 1.63856880545727 | epot = -11.2424790154184 | etot = -8.13378366694916 -708000 ekin = 1.50545482973272 | erot = 1.65189802615415 | epot = -11.2911365229591 | etot = -8.1337836670722 -709000 ekin = 1.58434919626737 | erot = 1.67079586465923 | epot = -11.3889287286485 | etot = -8.13378366772192 -710000 ekin = 1.69830399771202 | erot = 1.6942063928158 | epot = -11.5262940590363 | etot = -8.13378366850847 -711000 ekin = 1.83638650826424 | erot = 1.72024670598225 | epot = -11.6904168837644 | etot = -8.13378366951786 -712000 ekin = 1.98510691897145 | erot = 1.74609277613641 | epot = -11.8649833659246 | etot = -8.13378367081678 -713000 ekin = 2.12899307618644 | erot = 1.7680461105034 | epot = -12.0308228587421 | etot = -8.13378367205223 -714000 ekin = 2.25375007879498 | erot = 1.7824326423488 | epot = -12.1699663939697 | etot = -8.13378367282589 -715000 ekin = 2.34975342441665 | erot = 1.78632122215087 | epot = -12.2698583198712 | etot = -8.13378367330363 -716000 ekin = 2.41256025262349 | erot = 1.77808812755726 | epot = -12.3244320533565 | etot = -8.13378367317575 -717000 ekin = 2.444747705476 | erot = 1.75804788175171 | epot = -12.3365792597721 | etot = -8.13378367254438 -718000 ekin = 2.45412216709769 | erot = 1.72831089168567 | epot = -12.3162167308183 | etot = -8.13378367203498 -719000 ekin = 2.44845378811745 | erot = 1.69204638293305 | epot = -12.2742838422258 | etot = -8.13378367117532 -720000 ekin = 2.43656682430699 | erot = 1.653290129109 | epot = -12.2236406239898 | etot = -8.13378367057385 -721000 ekin = 2.42365620512495 | erot = 1.61605001928987 | epot = -12.1734898947957 | etot = -8.13378367038088 -722000 ekin = 2.40904119938158 | erot = 1.58378410659312 | epot = -12.1266089765732 | etot = -8.13378367059853 -723000 ekin = 2.3864714698943 | erot = 1.55915433553323 | epot = -12.0794094764985 | etot = -8.13378367107095 -724000 ekin = 2.34659230996706 | erot = 1.54397640928961 | epot = -12.0243523907976 | etot = -8.13378367154094 -725000 ekin = 2.28077035574305 | erot = 1.53931973020303 | epot = -11.9538737576909 | etot = -8.13378367174481 -726000 ekin = 2.18489434266674 | erot = 1.54571264604936 | epot = -11.8643906602243 | etot = -8.13378367150821 -727000 ekin = 2.06179491770445 | erot = 1.56339646494477 | epot = -11.7589750534567 | etot = -8.13378367080751 -728000 ekin = 1.92142302763715 | erot = 1.59252552388938 | epot = -11.6477322213166 | etot = -8.13378366979011 -729000 ekin = 1.77863161459794 | erot = 1.63318133799263 | epot = -11.5455966213271 | etot = -8.13378366873648 -730000 ekin = 1.64935549787291 | erot = 1.68520345518385 | epot = -11.4683426210401 | etot = -8.13378366798338 -731000 ekin = 1.54617340799689 | erot = 1.74777370763628 | epot = -11.4277307834043 | etot = -8.13378366777111 -732000 ekin = 1.47444012325245 | erot = 1.81876025838851 | epot = -11.4269840497906 | etot = -8.13378366814959 -733000 ekin = 1.43189319813654 | erot = 1.89484027034483 | epot = -11.4605171374844 | etot = -8.13378366900304 -734000 ekin = 1.41017780820787 | erot = 1.9717467742621 | epot = -11.5157082525372 | etot = -8.13378367006727 -735000 ekin = 1.39820849324681 | erot = 2.04483940824086 | epot = -11.5768315724998 | etot = -8.13378367101211 -736000 ekin = 1.38628872342963 | erot = 2.1098536340319 | epot = -11.629926029011 | etot = -8.13378367154951 -737000 ekin = 1.36961596692138 | erot = 2.16355925928473 | epot = -11.666958897757 | etot = -8.13378367155092 -738000 ekin = 1.34981044643678 | erot = 2.20404797657756 | epot = -11.6876420941275 | etot = -8.13378367111314 -739000 ekin = 1.33372653200929 | erot = 2.23055395776276 | epot = -11.6980641602756 | etot = -8.13378367050359 -740000 ekin = 1.3301641929815 | erot = 2.24303198933214 | epot = -11.7069798523032 | etot = -8.13378366998951 -741000 ekin = 1.34641052650463 | erot = 2.2418933687733 | epot = -11.7220875649558 | etot = -8.13378366967791 -742000 ekin = 1.38645577649994 | erot = 2.22809836951193 | epot = -11.7483378155421 | etot = -8.13378366953023 -743000 ekin = 1.45103879195972 | erot = 2.20332817129236 | epot = -11.78815063276 | etot = -8.13378366950794 -744000 ekin = 1.53803120218704 | erot = 2.16985299830389 | epot = -11.8416678701947 | etot = -8.13378366970373 -745000 ekin = 1.64150939164163 | erot = 2.12988595975433 | epot = -11.9051790216537 | etot = -8.13378367025773 -746000 ekin = 1.75074962764797 | erot = 2.084703178296 | epot = -11.9692364772113 | etot = -8.1337836712673 -747000 ekin = 1.84985303111399 | erot = 2.03398729131739 | epot = -12.0176239950727 | etot = -8.13378367264135 -748000 ekin = 1.91944439124215 | erot = 1.97579729236821 | epot = -12.0290253576846 | etot = -8.13378367407423 -749000 ekin = 1.94080211587345 | erot = 1.90728805389936 | epot = -11.9818738448716 | etot = -8.13378367509876 -750000 ekin = 1.90175708676013 | erot = 1.82602227398459 | epot = -11.8615630358879 | etot = -8.13378367514313 -751000 ekin = 1.80442251329281 | erot = 1.73210123664164 | epot = -11.6703074242648 | etot = -8.1337836743303 -752000 ekin = 1.66438096328043 | erot = 1.62791173823168 | epot = -11.4260763737933 | etot = -8.13378367228118 -753000 ekin = 1.50959112394011 | erot = 1.51791168435355 | epot = -11.1612864778764 | etot = -8.13378366958272 -754000 ekin = 1.37530205555393 | erot = 1.40846180207067 | epot = -10.9175475248678 | etot = -8.13378366724317 -755000 ekin = 1.29223158174511 | erot = 1.30628357856271 | epot = -10.7322988261904 | etot = -8.13378366588257 -756000 ekin = 1.27251368864282 | erot = 1.21592403401268 | epot = -10.6222213891157 | etot = -8.13378366646025 -757000 ekin = 1.30634776760893 | erot = 1.13861892039767 | epot = -10.5787503559391 | etot = -8.13378366793255 -758000 ekin = 1.37185376254112 | erot = 1.07351073769267 | epot = -10.5791481697238 | etot = -8.13378366949005 -759000 ekin = 1.44617278830652 | erot = 1.01897341841095 | epot = -10.5989298771961 | etot = -8.13378367047867 -760000 ekin = 1.51270256478521 | erot = 0.973207034201279 | epot = -10.6196932701063 | etot = -8.13378367111983 -761000 ekin = 1.56039612701659 | erot = 0.934439072310183 | epot = -10.6286188703599 | etot = -8.13378367103315 -762000 ekin = 1.58948756763392 | erot = 0.901622731963786 | epot = -10.6248939700571 | etot = -8.13378367045936 -763000 ekin = 1.6081000860162 | erot = 0.874391507873671 | epot = -10.6162752635655 | etot = -8.13378366967559 -764000 ekin = 1.62768531422658 | erot = 0.85268931978755 | epot = -10.6141583029787 | etot = -8.13378366896457 -765000 ekin = 1.65693698084451 | erot = 0.836745239155022 | epot = -10.6274658895786 | etot = -8.13378366957904 -766000 ekin = 1.70304081024591 | erot = 0.827639758108534 | epot = -10.6644642391042 | etot = -8.13378367074981 -767000 ekin = 1.76603010804118 | erot = 0.819745786937045 | epot = -10.719559566307 | etot = -8.13378367132874 -768000 ekin = 1.83976621727053 | erot = 0.813915606764605 | epot = -10.7874654957395 | etot = -8.13378367170441 -769000 ekin = 1.91953928655326 | erot = 0.809315266601798 | epot = -10.8626382251549 | etot = -8.13378367199988 -770000 ekin = 2.00068337351142 | erot = 0.805269377200869 | epot = -10.9397364229424 | etot = -8.13378367223007 -771000 ekin = 2.0793260708754 | erot = 0.801470015544521 | epot = -11.0145797587906 | etot = -8.1337836723707 -772000 ekin = 2.15218258758158 | erot = 0.797728511847476 | epot = -11.0836947720041 | etot = -8.13378367257508 -773000 ekin = 2.215163463711 | erot = 0.793769932168822 | epot = -11.1427170688048 | etot = -8.13378367292501 -774000 ekin = 2.26234547299599 | erot = 0.789120208329084 | epot = -11.1852493547345 | etot = -8.13378367340947 -775000 ekin = 2.2874744000011 | erot = 0.782940858124726 | epot = -11.2041989316363 | etot = -8.13378367351048 -776000 ekin = 2.28487294056893 | erot = 0.774236455836067 | epot = -11.1928930694771 | etot = -8.13378367307206 -777000 ekin = 2.25459623259119 | erot = 0.763986238603041 | epot = -11.1523661447046 | etot = -8.13378367351038 -778000 ekin = 2.19483848049885 | erot = 0.752926118481735 | epot = -11.0815482726377 | etot = -8.13378367365716 -779000 ekin = 2.10207554487688 | erot = 0.741428699342712 | epot = -10.977287917918 | etot = -8.13378367369838 -780000 ekin = 1.97507844669044 | erot = 0.730439747664591 | epot = -10.8393018678568 | etot = -8.13378367350181 -781000 ekin = 1.81624237984421 | erot = 0.720681720728676 | epot = -10.6707077731406 | etot = -8.1337836725677 -782000 ekin = 1.63737679986566 | erot = 0.713965531361904 | epot = -10.4851260026997 | etot = -8.13378367147211 -783000 ekin = 1.45327094387194 | erot = 0.712334775531163 | epot = -10.2993893897495 | etot = -8.13378367034642 -784000 ekin = 1.27931304177932 | erot = 0.717795316544328 | epot = -10.1308920276493 | etot = -8.1337836693256 -785000 ekin = 1.12953341818588 | erot = 0.732133377036545 | epot = -9.99545046375494 | etot = -8.13378366853252 -786000 ekin = 1.01482431807516 | erot = 0.75676028119027 | epot = -9.90536826732165 | etot = -8.13378366805622 -787000 ekin = 0.941643963861821 | erot = 0.792599099777889 | epot = -9.86802673157384 | etot = -8.13378366793413 -788000 ekin = 0.911510796364499 | erot = 0.840020856535235 | epot = -9.88531532103858 | etot = -8.13378366813885 -789000 ekin = 0.921376349366559 | erot = 0.898827357285067 | epot = -9.95398737525229 | etot = -8.13378366860067 -790000 ekin = 0.964654482908816 | erot = 0.968273092073714 | epot = -10.0667112442091 | etot = -8.13378366922659 -791000 ekin = 1.03261133424169 | erot = 1.04710148108381 | epot = -10.2134964852509 | etot = -8.13378366992542 -792000 ekin = 1.11580285054382 | erot = 1.1335694535575 | epot = -10.3831559747086 | etot = -8.13378367060725 -793000 ekin = 1.20528065134038 | erot = 1.22546277764693 | epot = -10.564527100244 | etot = -8.13378367125664 -794000 ekin = 1.29310700795432 | erot = 1.32020213138516 | epot = -10.7470928111702 | etot = -8.13378367183071 -795000 ekin = 1.37238467366043 | erot = 1.41513363975781 | epot = -10.9213019889647 | etot = -8.13378367554646 -796000 ekin = 1.40835913071784 | erot = 1.52971390350303 | epot = -11.0718567048725 | etot = -8.13378367065163 -797000 ekin = 1.45167190325032 | erot = 1.62512604237268 | epot = -11.2105816179767 | etot = -8.13378367235371 -798000 ekin = 1.48145722831594 | erot = 1.70064689495524 | epot = -11.315887795752 | etot = -8.13378367248079 -799000 ekin = 1.49559633326826 | erot = 1.76394329939591 | epot = -11.3933233050887 | etot = -8.13378367242451 -800000 ekin = 1.49744893756744 | erot = 1.81327291257992 | epot = -11.4445055223208 | etot = -8.1337836721734 -801000 ekin = 1.49251279282898 | erot = 1.84780559274824 | epot = -11.474102057282 | etot = -8.13378367170478 -802000 ekin = 1.48820480029175 | erot = 1.86779013866172 | epot = -11.4897786100697 | etot = -8.13378367111621 -803000 ekin = 1.49253566042202 | erot = 1.87451451169702 | epot = -11.5008338427093 | etot = -8.13378367059025 -804000 ekin = 1.51166035431581 | erot = 1.86997050314966 | epot = -11.5154145278029 | etot = -8.1337836703374 -805000 ekin = 1.54725262775303 | erot = 1.85635941634672 | epot = -11.5373957145955 | etot = -8.13378367049578 -806000 ekin = 1.59533620639011 | erot = 1.83572111155612 | epot = -11.564840988593 | etot = -8.13378367064673 -807000 ekin = 1.64925672169128 | erot = 1.81037056530018 | epot = -11.5934109583748 | etot = -8.13378367138333 -808000 ekin = 1.69787116914676 | erot = 1.78132459589074 | epot = -11.6129794371364 | etot = -8.13378367209885 -809000 ekin = 1.73004744232766 | erot = 1.74897468678329 | epot = -11.6128058016954 | etot = -8.1337836725845 -810000 ekin = 1.73831051801208 | erot = 1.71353607858786 | epot = -11.5856302703687 | etot = -8.13378367376877 -811000 ekin = 1.71623548897176 | erot = 1.67428462341833 | epot = -11.5243037859089 | etot = -8.1337836735188 -812000 ekin = 1.66416936451911 | erot = 1.6311516443523 | epot = -11.4291046817249 | etot = -8.1337836728535 -813000 ekin = 1.59176171307477 | erot = 1.58513406243779 | epot = -11.310679447357 | etot = -8.13378367184445 -814000 ekin = 1.51369575692981 | erot = 1.53752063411804 | epot = -11.1850000616811 | etot = -8.13378367063321 -815000 ekin = 1.44735421380952 | erot = 1.48989097525174 | epot = -11.071028858495 | etot = -8.13378366943376 -816000 ekin = 1.40949972398155 | erot = 1.44406671642419 | epot = -10.9873501088976 | etot = -8.13378366849187 -817000 ekin = 1.41268037621161 | erot = 1.40200084694727 | epot = -10.9484648911793 | etot = -8.13378366802041 -818000 ekin = 1.46212175579676 | erot = 1.36558649857796 | epot = -10.9614919225081 | etot = -8.13378366813336 -819000 ekin = 1.55434977585278 | erot = 1.336454660745 | epot = -11.0245881053256 | etot = -8.13378366872777 -820000 ekin = 1.67879137036297 | erot = 1.31590146922143 | epot = -11.1284765091675 | etot = -8.13378366958314 -821000 ekin = 1.82107935884616 | erot = 1.30489182432771 | epot = -11.2597548536193 | etot = -8.13378367044544 -822000 ekin = 1.9529446672913 | erot = 1.31620699209334 | epot = -11.4029353289519 | etot = -8.13378366956727 -823000 ekin = 2.07449183310668 | erot = 1.34466437793314 | epot = -11.5529398817822 | etot = -8.13378367074238 -824000 ekin = 2.19907919113028 | erot = 1.36469015638506 | epot = -11.6975530185003 | etot = -8.13378367098496 -825000 ekin = 2.30563380742784 | erot = 1.39476757368218 | epot = -11.8341850523186 | etot = -8.13378367120861 -826000 ekin = 2.39103700944343 | erot = 1.43354131849664 | epot = -11.9583619997604 | etot = -8.13378367182035 -827000 ekin = 2.44908730441079 | erot = 1.47824975100237 | epot = -12.0611207278221 | etot = -8.13378367240897 -828000 ekin = 2.47400495198267 | erot = 1.52536858867821 | epot = -12.1331572137293 | etot = -8.13378367306841 -829000 ekin = 2.46026919533199 | erot = 1.57083290047245 | epot = -12.1648857694072 | etot = -8.13378367360277 -830000 ekin = 2.40417117554425 | erot = 1.61070673365405 | epot = -12.1486615829917 | etot = -8.13378367379336 -831000 ekin = 2.30626797389012 | erot = 1.64206892762421 | epot = -12.0821205749624 | etot = -8.13378367344809 -832000 ekin = 2.17314973465443 | erot = 1.66378895326424 | epot = -11.970722360519 | etot = -8.13378367260036 -833000 ekin = 2.0166788300711 | erot = 1.67684011585974 | epot = -11.8273026173371 | etot = -8.13378367140623 -834000 ekin = 1.85232718449021 | erot = 1.68370832890753 | epot = -11.6698191834907 | etot = -8.13378367009299 -835000 ekin = 1.6961628249867 | erot = 1.68768571762743 | epot = -11.5176322117046 | etot = -8.13378366909043 -836000 ekin = 1.56059049298033 | erot = 1.69176136007029 | epot = -11.3861355304923 | etot = -8.13378367744166 -837000 ekin = 1.46494691496556 | erot = 1.67922598580687 | epot = -11.2779565658808 | etot = -8.13378366510835 -838000 ekin = 1.41623376459279 | erot = 1.68359587929023 | epot = -11.2336133181403 | etot = -8.13378367425731 -839000 ekin = 1.38164226014501 | erot = 1.69827238735174 | epot = -11.2136983221133 | etot = -8.13378367461659 -840000 ekin = 1.37281419718589 | erot = 1.71791872249748 | epot = -11.2245165947878 | etot = -8.13378367510438 -841000 ekin = 1.38251849199312 | erot = 1.74222357843919 | epot = -11.2585257460257 | etot = -8.1337836755934 -842000 ekin = 1.40440815950989 | erot = 1.77053653194949 | epot = -11.3087283675096 | etot = -8.1337836760502 -843000 ekin = 1.43288889939346 | erot = 1.80208713639206 | epot = -11.36875971227 | etot = -8.13378367648447 -844000 ekin = 1.46337505833392 | erot = 1.83581425241861 | epot = -11.4329729876798 | etot = -8.13378367692722 -845000 ekin = 1.49225138986042 | erot = 1.87011931161695 | epot = -11.4961543788775 | etot = -8.13378367740011 -846000 ekin = 1.51675477488435 | erot = 1.90271354937653 | epot = -11.5532520021354 | etot = -8.13378367787456 -847000 ekin = 1.53514567596946 | erot = 1.93076451186911 | epot = -11.5996938660634 | etot = -8.13378367822481 -848000 ekin = 1.5475881716074 | erot = 1.9514972978589 | epot = -11.632869147723 | etot = -8.1337836782567 -849000 ekin = 1.55740275322743 | erot = 1.9631393326447 | epot = -11.6543257637317 | etot = -8.13378367785955 -850000 ekin = 1.57132389425342 | erot = 1.96572299080043 | epot = -11.6708305622391 | etot = -8.13378367718525 -851000 ekin = 1.59707563447322 | erot = 1.96110149884602 | epot = -11.6919608099609 | etot = -8.13378367664163 -852000 ekin = 1.63865350802047 | erot = 1.95197424600859 | epot = -11.7244114307046 | etot = -8.1337836766755 -853000 ekin = 1.69191652794579 | erot = 1.94037118794228 | epot = -11.76607139336 | etot = -8.13378367747194 -854000 ekin = 1.74370784126291 | erot = 1.92645693876828 | epot = -11.8039484587425 | etot = -8.13378367871129 -855000 ekin = 1.77620146931273 | erot = 1.90847432072674 | epot = -11.818459469993 | etot = -8.13378367995357 -856000 ekin = 1.77433273173135 | erot = 1.88315818040523 | epot = -11.7912745926414 | etot = -8.13378368050482 -857000 ekin = 1.73346273143704 | erot = 1.84735528760624 | epot = -11.7146016990445 | etot = -8.13378368000122 -858000 ekin = 1.66317903320086 | erot = 1.79946643714417 | epot = -11.5964291488827 | etot = -8.13378367853766 -859000 ekin = 1.58513293484139 | erot = 1.74007953892668 | epot = -11.458996150389 | etot = -8.13378367662096 -860000 ekin = 1.52581941755169 | erot = 1.67168470790424 | epot = -11.331287800361 | etot = -8.1337836749051 -861000 ekin = 1.50775028697231 | erot = 1.59782760957668 | epot = -11.2393615704181 | etot = -8.1337836738691 -862000 ekin = 1.54306866341494 | erot = 1.52225954455881 | epot = -11.1991118816238 | etot = -8.13378367365005 -863000 ekin = 1.63171594645684 | erot = 1.4484512777512 | epot = -11.2139508982985 | etot = -8.13378367409045 -864000 ekin = 1.76367870734132 | erot = 1.37946094103656 | epot = -11.2769233232937 | etot = -8.13378367491581 -865000 ekin = 1.92306453000344 | erot = 1.31796433803999 | epot = -11.374812543916 | etot = -8.13378367587256 -866000 ekin = 2.09215456398996 | erot = 1.26628926074898 | epot = -11.4922275013027 | etot = -8.13378367656379 -867000 ekin = 2.25558706658228 | erot = 1.22649711213513 | epot = -11.6158678560148 | etot = -8.13378367729736 -868000 ekin = 2.40057443601768 | erot = 1.20017706609103 | epot = -11.7345351799089 | etot = -8.13378367780019 -869000 ekin = 2.51819395230402 | erot = 1.18842551997292 | epot = -11.8404031503536 | etot = -8.13378367807667 -870000 ekin = 2.60380767640006 | erot = 1.19178595733222 | epot = -11.9293773119552 | etot = -8.13378367822295 -871000 ekin = 2.65597330550025 | erot = 1.2100890019769 | epot = -11.9998459858056 | etot = -8.13378367832845 -872000 ekin = 2.67413391804158 | erot = 1.24223617488104 | epot = -12.0501537716578 | etot = -8.13378367873519 -873000 ekin = 2.65523813357981 | erot = 1.28590823790636 | epot = -12.0749300508519 | etot = -8.13378367936569 -874000 ekin = 2.59426343770237 | erot = 1.33769628220084 | epot = -12.0657433999318 | etot = -8.13378368002863 -875000 ekin = 2.48661885037869 | erot = 1.39359938802698 | epot = -12.0140019187687 | etot = -8.13378368036305 -876000 ekin = 2.3325716344682 | erot = 1.44985984558333 | epot = -11.9162151600516 | etot = -8.13378368000003 -877000 ekin = 2.14151731726319 | erot = 1.50380376851767 | epot = -11.7791047646106 | etot = -8.13378367882977 -878000 ekin = 1.9328320049617 | erot = 1.55419737766281 | epot = -11.6208130598149 | etot = -8.13378367719035 -879000 ekin = 1.7311757375338 | erot = 1.60084517557068 | epot = -11.4658045888545 | etot = -8.13378367575007 -880000 ekin = 1.55787151453529 | erot = 1.64373016650857 | epot = -11.3353853561002 | etot = -8.13378367505636 -881000 ekin = 1.42384142286017 | erot = 1.68244604710334 | epot = -11.2400711450968 | etot = -8.13378367513324 -882000 ekin = 1.32893688630863 | erot = 1.71640874325353 | epot = -11.1791293051203 | etot = -8.13378367555812 -883000 ekin = 1.26714280246917 | erot = 1.74554143071219 | epot = -11.1464679089137 | etot = -8.13378367573232 -884000 ekin = 1.23268823978927 | erot = 1.77071758428828 | epot = -11.1371895000291 | etot = -8.13378367595158 -885000 ekin = 1.22008849612494 | erot = 1.7931216686051 | epot = -11.1469938408411 | etot = -8.13378367611103 -886000 ekin = 1.2253247993799 | erot = 1.81382116066767 | epot = -11.1729296362917 | etot = -8.13378367624409 -887000 ekin = 1.24494548115686 | erot = 1.8333603965884 | epot = -11.2120895542136 | etot = -8.13378367646834 -888000 ekin = 1.27500212875267 | erot = 1.85168867131358 | epot = -11.2604744768214 | etot = -8.13378367675513 -889000 ekin = 1.31152735197782 | erot = 1.86844690158133 | epot = -11.3137579306675 | etot = -8.13378367710839 -890000 ekin = 1.34986317506705 | erot = 1.88304641086648 | epot = -11.366693263463 | etot = -8.13378367752949 -891000 ekin = 1.38390530402723 | erot = 1.89468392941472 | epot = -11.4123729115327 | etot = -8.13378367809074 -892000 ekin = 1.4056939593949 | erot = 1.90226748680413 | epot = -11.4417451252141 | etot = -8.13378367901505 -893000 ekin = 1.40448288905364 | erot = 1.90432470807527 | epot = -11.4425912768364 | etot = -8.13378367970753 -894000 ekin = 1.37144289320793 | erot = 1.89954369080315 | epot = -11.4047702640041 | etot = -8.13378367999306 -895000 ekin = 1.30348485852156 | erot = 1.88750423015747 | epot = -11.3247727648586 | etot = -8.13378367617955 -896000 ekin = 1.22187336955615 | erot = 1.87071061704799 | epot = -11.2263676621213 | etot = -8.13378367551712 -897000 ekin = 1.14754845755141 | erot = 1.85263803873205 | epot = -11.1339701707916 | etot = -8.13378367450818 -898000 ekin = 1.08944016629691 | erot = 1.83653761360572 | epot = -11.0597614538287 | etot = -8.13378367392606 -899000 ekin = 1.05403951151006 | erot = 1.82413022658184 | epot = -11.0119534116858 | etot = -8.13378367359388 -900000 ekin = 1.04500203344446 | erot = 1.81619426344812 | epot = -10.994979970496 | etot = -8.13378367360344 -901000 ekin = 1.06222206934733 | erot = 1.8123440310837 | epot = -11.0083497743595 | etot = -8.13378367392844 -902000 ekin = 1.10209713935283 | erot = 1.81111462916561 | epot = -11.0469954429736 | etot = -8.13378367445512 -903000 ekin = 1.15876030908375 | erot = 1.81037876576567 | epot = -11.1029227498814 | etot = -8.133783675032 -904000 ekin = 1.22532881863849 | erot = 1.80797942318881 | epot = -11.1670919177971 | etot = -8.13378367596983 -905000 ekin = 1.29206809096935 | erot = 1.80250391199268 | epot = -11.2283556794293 | etot = -8.13378367646727 -906000 ekin = 1.35183435815479 | erot = 1.79300035919243 | epot = -11.2786183941064 | etot = -8.13378367675922 -907000 ekin = 1.3997999182264 | erot = 1.77946415971456 | epot = -11.3130477549044 | etot = -8.13378367696348 -908000 ekin = 1.43268044790834 | erot = 1.76253539555357 | epot = -11.3289995204751 | etot = -8.13378367701317 -909000 ekin = 1.44897967363112 | erot = 1.74341748034194 | epot = -11.3261808308616 | etot = -8.13378367688856 -910000 ekin = 1.44937912475448 | erot = 1.72390580409483 | epot = -11.3070686054089 | etot = -8.13378367655958 -911000 ekin = 1.43727653989154 | erot = 1.70617572380865 | epot = -11.2772359397525 | etot = -8.13378367605232 -912000 ekin = 1.41843448636244 | erot = 1.69263823222815 | epot = -11.2448563940395 | etot = -8.13378367544888 -913000 ekin = 1.40006194548143 | erot = 1.68549440970377 | epot = -11.2193400300544 | etot = -8.13378367486918 -914000 ekin = 1.38958826580783 | erot = 1.68634774644355 | epot = -11.2097196867265 | etot = -8.13378367447512 -915000 ekin = 1.39244841973003 | erot = 1.69595180427737 | epot = -11.2221838984246 | etot = -8.13378367441721 -916000 ekin = 1.41015014804868 | erot = 1.71401831960836 | epot = -11.2579521424291 | etot = -8.13378367477205 -917000 ekin = 1.4392962972226 | erot = 1.73916764012751 | epot = -11.3122476128452 | etot = -8.13378367549508 -918000 ekin = 1.47227942866918 | erot = 1.76903078857887 | epot = -11.3750938936502 | etot = -8.13378367640215 -919000 ekin = 1.49986621796558 | erot = 1.80052098861358 | epot = -11.4341708837671 | etot = -8.13378367718791 -920000 ekin = 1.51501277126177 | erot = 1.83027923256497 | epot = -11.47907568142 | etot = -8.13378367759328 -921000 ekin = 1.50567012556585 | erot = 1.85806253127122 | epot = -11.4975163336852 | etot = -8.13378367684813 -922000 ekin = 1.50530570224327 | erot = 1.88405749197312 | epot = -11.5231468708389 | etot = -8.13378367662252 -923000 ekin = 1.51005072191376 | erot = 1.89398296774265 | epot = -11.5378173655129 | etot = -8.13378367585645 -924000 ekin = 1.52928061141758 | erot = 1.89561779711381 | epot = -11.5586820839691 | etot = -8.13378367543768 -925000 ekin = 1.56873673267864 | erot = 1.88910082656719 | epot = -11.5916212349651 | etot = -8.13378367571927 -926000 ekin = 1.62371911818097 | erot = 1.87429650776439 | epot = -11.6317993026299 | etot = -8.13378367668451 -927000 ekin = 1.67952368644808 | erot = 1.85068760938675 | epot = -11.6639949737938 | etot = -8.13378367795893 -928000 ekin = 1.71651231901818 | erot = 1.81783745876575 | epot = -11.6681334568181 | etot = -8.13378367903418 -929000 ekin = 1.71702542960752 | erot = 1.77614095786796 | epot = -11.6269500669844 | etot = -8.13378367950894 -930000 ekin = 1.67099557211838 | erot = 1.7274288922438 | epot = -11.5322081435662 | etot = -8.13378367920398 -931000 ekin = 1.57874461917618 | erot = 1.67513458289526 | epot = -11.3876628802403 | etot = -8.13378367816882 -932000 ekin = 1.4507920768008 | erot = 1.62392798760098 | epot = -11.2085037410289 | etot = -8.13378367662711 -933000 ekin = 1.30531755494448 | erot = 1.57894109498966 | epot = -11.018042324831 | etot = -8.1337836748969 -934000 ekin = 1.16422088167371 | erot = 1.54485802656028 | epot = -10.8428625815313 | etot = -8.13378367329727 -935000 ekin = 1.04864497283229 | erot = 1.52509209112999 | epot = -10.7075207361246 | etot = -8.13378367216232 -936000 ekin = 0.974709276492776 | erot = 1.52116328044459 | epot = -10.6296562286223 | etot = -8.13378367168494 -937000 ekin = 0.950462282016656 | erot = 1.53244919686212 | epot = -10.6166951508385 | etot = -8.13378367195971 -938000 ekin = 0.974421294284288 | erot = 1.55616007219735 | epot = -10.6643650394247 | etot = -8.13378367294306 -939000 ekin = 1.03606886900089 | erot = 1.58755449752601 | epot = -10.7574070409824 | etot = -8.13378367445547 -940000 ekin = 1.1182684113919 | erot = 1.62042989204406 | epot = -10.8724819796331 | etot = -8.13378367619717 -941000 ekin = 1.20122028724958 | erot = 1.64794232232013 | epot = -10.9829462873571 | etot = -8.13378367778742 -942000 ekin = 1.26717763839312 | erot = 1.66371923985981 | epot = -11.0646805571373 | etot = -8.13378367888438 -943000 ekin = 1.30509212601128 | erot = 1.66314531309206 | epot = -11.1020211182277 | etot = -8.13378367912435 -944000 ekin = 1.31392377996911 | erot = 1.64449670956111 | epot = -11.0922041680488 | etot = -8.13378367851861 -945000 ekin = 1.30237464540686 | erot = 1.60929976269543 | epot = -11.0454580854524 | etot = -8.13378367735008 -946000 ekin = 1.28506402585559 | erot = 1.56181036928443 | epot = -10.9806580712548 | etot = -8.13378367611474 -947000 ekin = 1.27634123306472 | erot = 1.50774431584928 | epot = -10.9178692241958 | etot = -8.13378367528185 -948000 ekin = 1.28467886384667 | erot = 1.45281196796929 | epot = -10.8712745068834 | etot = -8.13378367506747 -949000 ekin = 1.31037739966444 | erot = 1.4015724009042 | epot = -10.845733475945 | etot = -8.13378367537636 -950000 ekin = 1.34722619730445 | erot = 1.3568868930793 | epot = -10.8378967663129 | etot = -8.13378367592918 -951000 ekin = 1.38650860378931 | erot = 1.31991932975183 | epot = -10.8402116099744 | etot = -8.13378367643326 -952000 ekin = 1.42144708624314 | erot = 1.29081153328224 | epot = -10.8460422961592 | etot = -8.13378367663378 -953000 ekin = 1.44882630067214 | erot = 1.26905801004898 | epot = -10.8516679874738 | etot = -8.13378367675266 -954000 ekin = 1.46839021307718 | erot = 1.25288009019966 | epot = -10.8550539798531 | etot = -8.13378367657631 -955000 ekin = 1.48389177785595 | erot = 1.24071488980735 | epot = -10.8583903439438 | etot = -8.13378367628045 -956000 ekin = 1.50041047950534 | erot = 1.23152279455205 | epot = -10.8657169501392 | etot = -8.1337836760818 -957000 ekin = 1.52124213092013 | erot = 1.2248104773485 | epot = -10.879836284368 | etot = -8.13378367609941 -958000 ekin = 1.54632228820822 | erot = 1.22051885655829 | epot = -10.9006248210289 | etot = -8.13378367626243 -959000 ekin = 1.57324295712668 | erot = 1.21891909920002 | epot = -10.9259457327015 | etot = -8.13378367637477 -960000 ekin = 1.59969207344602 | erot = 1.22060655525412 | epot = -10.9540823050919 | etot = -8.13378367639174 -961000 ekin = 1.62253441996171 | erot = 1.22677322915566 | epot = -10.9830913253843 | etot = -8.13378367626691 -962000 ekin = 1.64127230147935 | erot = 1.23851880603448 | epot = -11.0135747836412 | etot = -8.13378367612736 -963000 ekin = 1.65616191466682 | erot = 1.25678968602508 | epot = -11.0467352768412 | etot = -8.13378367614927 -964000 ekin = 1.66566514854511 | erot = 1.28218253503938 | epot = -11.0816313598357 | etot = -8.13378367625117 -965000 ekin = 1.66770285430116 | erot = 1.31455464298714 | epot = -11.1160411738658 | etot = -8.13378367657753 -966000 ekin = 1.65810694854125 | erot = 1.35314679644672 | epot = -11.1450374218014 | etot = -8.13378367681348 -967000 ekin = 1.63401913508899 | erot = 1.39653020178946 | epot = -11.1643330138152 | etot = -8.13378367693677 -968000 ekin = 1.59493850092154 | erot = 1.44254096564059 | epot = -11.1712631436315 | etot = -8.13378367706939 -969000 ekin = 1.54116623552017 | erot = 1.48830566532219 | epot = -11.1632555781849 | etot = -8.13378367734257 -970000 ekin = 1.47195250632947 | erot = 1.53048571049902 | epot = -11.1362218945415 | etot = -8.13378367771304 -971000 ekin = 1.38571362597403 | erot = 1.56593199201498 | epot = -11.0854292956026 | etot = -8.13378367761359 -972000 ekin = 1.2844612417634 | erot = 1.5927702433258 | epot = -11.0110151625437 | etot = -8.13378367745447 -973000 ekin = 1.17320808893134 | erot = 1.61049478745248 | epot = -10.9174865530745 | etot = -8.13378367669067 -974000 ekin = 1.063134217545 | erot = 1.62023440891558 | epot = -10.8171523018864 | etot = -8.13378367542583 -975000 ekin = 0.970987628511461 | erot = 1.62445058186299 | epot = -10.729221884475 | etot = -8.13378367410056 -976000 ekin = 0.913517833540499 | erot = 1.62592321100425 | epot = -10.6732247178428 | etot = -8.13378367329807 -977000 ekin = 0.900210296810119 | erot = 1.62660680819932 | epot = -10.6606007783876 | etot = -8.13378367337816 -978000 ekin = 0.928774958127715 | erot = 1.62702792958257 | epot = -10.689586561963 | etot = -8.1337836742527 -979000 ekin = 0.986309688868686 | erot = 1.62661906217909 | epot = -10.7467124264037 | etot = -8.13378367535593 -980000 ekin = 1.05604184520662 | erot = 1.62477777714318 | epot = -10.8146032984793 | etot = -8.13378367612947 -981000 ekin = 1.1246974517273 | erot = 1.62193499902994 | epot = -10.8804161270463 | etot = -8.13378367628903 -982000 ekin = 1.18655422477308 | erot = 1.61989865458109 | epot = -10.9402365552591 | etot = -8.13378367590495 -983000 ekin = 1.2432339331173 | erot = 1.62138932845409 | epot = -10.9984069368238 | etot = -8.13378367525236 -984000 ekin = 1.3007289232663 | erot = 1.62917854668228 | epot = -11.0636911445781 | etot = -8.13378367462955 -985000 ekin = 1.36575798905031 | erot = 1.64530549608379 | epot = -11.1448471593989 | etot = -8.13378367426479 -986000 ekin = 1.44269014496135 | erot = 1.67060135311584 | epot = -11.2470751723821 | etot = -8.13378367430487 -987000 ekin = 1.53139017712842 | erot = 1.70450616306297 | epot = -11.3696800150103 | etot = -8.1337836748189 -988000 ekin = 1.62542516993083 | erot = 1.74490462825212 | epot = -11.5041134740412 | etot = -8.13378367585821 -989000 ekin = 1.70973314356223 | erot = 1.78758053837793 | epot = -11.6310973591265 | etot = -8.13378367718631 -990000 ekin = 1.76834990596683 | erot = 1.82854800940128 | epot = -11.7306815937548 | etot = -8.13378367838671 -991000 ekin = 1.78717585114204 | erot = 1.86445265633072 | epot = -11.7854121865501 | etot = -8.13378367907737 -992000 ekin = 1.75808068877046 | erot = 1.89344947238099 | epot = -11.785313840188 | etot = -8.13378367903651 -993000 ekin = 1.68149922524843 | erot = 1.91587779016308 | epot = -11.7311606936924 | etot = -8.13378367828091 -994000 ekin = 1.56634005404157 | erot = 1.93428820638793 | epot = -11.6344119374165 | etot = -8.13378367698701 -995000 ekin = 1.42807354955332 | erot = 1.95281321310297 | epot = -11.5146704380736 | etot = -8.13378367541727 -996000 ekin = 1.28578074304376 | erot = 1.97614374534339 | epot = -11.3957081622749 | etot = -8.13378367388774 -997000 ekin = 1.15849050556427 | erot = 2.00849321106801 | epot = -11.3007673893125 | etot = -8.1337836726802 -998000 ekin = 1.06172554858003 | erot = 2.05288173951555 | epot = -11.2483909600472 | etot = -8.13378367195161 -999000 ekin = 1.00534863971574 | erot = 2.11083351411326 | epot = -11.2499658255692 | etot = -8.13378367174015 -1000000 ekin = 0.992888354298654 | erot = 2.182321071549 | epot = -11.3089930978744 | etot = -8.13378367202676 - 1000000 0.073547286 -1.1520387 0.021139403 -1.0316105 -4.7686302e-05 64000 -Loop time of 17.4426 on 1 procs for 1000000 steps with 10 atoms - -Performance: 49534.033 tau/day, 57331.057 timesteps/s -99.7% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 14.806 | 14.806 | 14.806 | 0.0 | 84.88 -Bond | 0.62301 | 0.62301 | 0.62301 | 0.0 | 3.57 -Neigh | 0.008078 | 0.008078 | 0.008078 | 0.0 | 0.05 -Comm | 0.18244 | 0.18244 | 0.18244 | 0.0 | 1.05 -Output | 0.099253 | 0.099253 | 0.099253 | 0.0 | 0.57 -Modify | 1.4674 | 1.4674 | 1.4674 | 0.0 | 8.41 -Other | | 0.2565 | | | 1.47 - -Nlocal: 10.0000 ave 10 max 10 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 0.00000 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 37.0000 ave 37 max 37 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 37 -Ave neighs/atom = 3.7000000 -Ave special neighs/atom = 3.6000000 -Neighbor list builds = 1000 -Dangerous builds = 0 - -write_data last_config.${number}.* nocoeff -write_data last_config.3.* nocoeff -System init for write_data ... -Total wall time: 0:00:17 diff --git a/examples/PACKAGES/cgdna/examples/oxDNA2/duplex3/log.27May21.duplex3.g++.4 b/examples/PACKAGES/cgdna/examples/oxDNA2/duplex3/log.27May21.duplex3.g++.4 deleted file mode 100644 index 6d5e7669bb..0000000000 --- a/examples/PACKAGES/cgdna/examples/oxDNA2/duplex3/log.27May21.duplex3.g++.4 +++ /dev/null @@ -1,1180 +0,0 @@ -LAMMPS (27 May 2021) -variable number equal 3 -variable ofreq equal 1000 -variable efreq equal 1000 -variable T equal 0.1 -variable rhos equal 0.2 - -units lj - -dimension 3 - -newton off - -boundary p p p - -atom_style hybrid bond ellipsoid oxdna -WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (../atom_vec_hybrid.cpp:157) -atom_modify sort 0 1.0 - -# Pair interactions require lists of neighbours to be calculated -neighbor 2.0 bin -neigh_modify every 1 delay 0 check yes - -read_data data.duplex3 -Reading data file ... - orthogonal box = (-20.000000 -20.000000 -20.000000) to (20.000000 20.000000 20.000000) - 1 by 2 by 2 MPI processor grid - reading atoms ... - 10 atoms - reading velocities ... - 10 velocities - scanning bonds ... - 2 = max bonds/atom - 10 ellipsoids - reading bonds ... - 8 bonds -Finding 1-2 1-3 1-4 neighbors ... - special bond factors lj: 0 0 0 - special bond factors coul: 0 0 0 - 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 = 0.001 seconds - read_data CPU = 0.005 seconds - -set atom * mass 1.0 -Setting atom values ... - 10 settings made for mass - -group all type 1 4 -10 atoms in group all - -# oxDNA2 bond interactions - FENE backbone -bond_style oxdna2/fene -bond_coeff * 2.0 0.25 0.7564 -special_bonds lj 0 1 1 -Finding 1-2 1-3 1-4 neighbors ... - special bond factors lj: 0 1 1 - special bond factors coul: 0 0 0 - 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 = 0.000 seconds - -# oxDNA2 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 0.75 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 0.75 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} ${rhos} 0.815 -pair_coeff * * oxdna2/dh 0.1 ${rhos} 0.815 -pair_coeff * * oxdna2/dh 0.1 0.2 0.815 - -# NVE ensemble -fix 1 all nve/asphere -#fix 2 all langevin ${T} ${T} 2.5 457145 angmom 10 - -timestep 1e-5 - -#comm_style tiled -fix 3 all balance 1000 1.03 shift xyz 10 1.03 -comm_modify cutoff 3.8 - -compute quat all property/atom quatw quati quatj quatk - -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}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz -dump out all custom 1000 out.${number}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz -dump out all custom 1000 out.3.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz -dump_modify out sort id -dump_modify out format line "%d %d %d %22.15le %22.15le %22.15le %d %d %d %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le" - -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 = 5.6389877 - ghost atom cutoff = 5.6389877 - binsize = 2.8194939, bins = 15 15 15 - 5 neighbor lists, perpetual/occasional/extra = 5 0 0 - (1) pair oxdna2/excv, perpetual - attributes: half, newton off - pair build: half/bin/newtoff - stencil: full/bin/3d - bin: standard - (2) pair oxdna2/hbond, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (3) pair oxdna2/xstk, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (4) pair oxdna2/coaxstk, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (5) pair oxdna2/dh, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none -WARNING: Communication cutoff adjusted to 5.638987723814632 (../comm.cpp:739) -0 ekin = 1.18025158324274 | erot = 2.17908479136507 | epot = -11.4931199991265 | etot = -8.13378362451868 -Per MPI rank memory allocation (min/avg/max) = 9.444 | 9.445 | 9.446 Mbytes -Step Temp E_pair E_mol TotEng Press Volume - 0 0.087426043 -1.2259004 0.076588446 -1.0312868 -7.7802026e-06 64000 -1000 ekin = 1.08696491147664 | erot = 2.23197650714075 | epot = -11.452725042513 | etot = -8.13378362389561 -2000 ekin = 1.01265115460251 | erot = 2.29132031278141 | epot = -11.4377550908153 | etot = -8.13378362343136 -3000 ekin = 0.964951920610343 | erot = 2.35614244814783 | epot = -11.4548779921654 | etot = -8.13378362340727 -4000 ekin = 0.94586117922706 | erot = 2.42482489276794 | epot = -11.5044696957622 | etot = -8.13378362376716 -5000 ekin = 0.952186940161506 | erot = 2.49508744948286 | epot = -11.5810580140497 | etot = -8.13378362440531 -6000 ekin = 0.976836955567213 | erot = 2.56435791368455 | epot = -11.6749784943528 | etot = -8.133783625101 -7000 ekin = 1.01151727363089 | erot = 2.63034980765842 | epot = -11.7756507069156 | etot = -8.13378362562625 -8000 ekin = 1.04963768886881 | erot = 2.69159648304405 | epot = -11.8750177977505 | etot = -8.13378362583768 -9000 ekin = 1.0883140648391 | erot = 2.74768757650643 | epot = -11.9697852671577 | etot = -8.13378362581213 -10000 ekin = 1.12769894654421 | erot = 2.79881902231424 | epot = -12.0603015945015 | etot = -8.13378362564302 -11000 ekin = 1.16997706279088 | erot = 2.84539220453508 | epot = -12.1491528928088 | etot = -8.13378362548282 -12000 ekin = 1.2177282540356 | erot = 2.88753582693548 | epot = -12.2390477064188 | etot = -8.13378362544771 -13000 ekin = 1.27247277648631 | erot = 2.92478423931383 | epot = -12.3310406413903 | etot = -8.13378362559016 -14000 ekin = 1.33384628320076 | erot = 2.95599632290769 | epot = -12.4236262320193 | etot = -8.13378362591087 -15000 ekin = 1.39936071611667 | erot = 2.97947113417339 | epot = -12.5126154766851 | etot = -8.13378362639509 -16000 ekin = 1.46443870928025 | erot = 2.99312358077437 | epot = -12.591345917414 | etot = -8.13378362735941 -17000 ekin = 1.52113741921508 | erot = 2.99430260105844 | epot = -12.6492236482456 | etot = -8.13378362797211 -18000 ekin = 1.56143918576785 | erot = 2.98098620608853 | epot = -12.6762090203242 | etot = -8.13378362846786 -19000 ekin = 1.57873438318792 | erot = 2.95206674454566 | epot = -12.6645847564924 | etot = -8.13378362875883 -20000 ekin = 1.56841348053788 | erot = 2.90735147312967 | epot = -12.6095485824457 | etot = -8.13378362877816 -21000 ekin = 1.52886464109305 | erot = 2.84765291368988 | epot = -12.5103011832755 | etot = -8.13378362849259 -22000 ekin = 1.46209217703487 | erot = 2.77478397647209 | epot = -12.3706597813888 | etot = -8.13378362788186 -23000 ekin = 1.37376733102673 | erot = 2.69155728313737 | epot = -12.19910824124 | etot = -8.13378362707587 -24000 ekin = 1.27262109890793 | erot = 2.60118350194767 | epot = -12.007588227 | etot = -8.13378362614441 -25000 ekin = 1.16926502294377 | erot = 2.507036926952 | epot = -11.8100855751045 | etot = -8.13378362520874 -26000 ekin = 1.0747148994514 | erot = 2.41235840152823 | epot = -11.6208569253575 | etot = -8.13378362437787 -27000 ekin = 0.998982995755794 | erot = 2.31997753232684 | epot = -11.4527441518069 | etot = -8.13378362372431 -28000 ekin = 0.950065052892259 | erot = 2.23215621537595 | epot = -11.3160048915419 | etot = -8.13378362327374 -29000 ekin = 0.933483801722481 | erot = 2.1505610010298 | epot = -11.2178284257647 | etot = -8.13378362301241 -30000 ekin = 0.952335164335886 | erot = 2.07633501131226 | epot = -11.1624537985557 | etot = -8.13378362290756 -31000 ekin = 1.00761822011295 | erot = 2.01025995539436 | epot = -11.1516617984317 | etot = -8.13378362292441 -32000 ekin = 1.09859027316454 | erot = 1.95287201474932 | epot = -11.1852459109705 | etot = -8.13378362305664 -33000 ekin = 1.22296348257667 | erot = 1.90442653272443 | epot = -11.2611736386121 | etot = -8.13378362331101 -34000 ekin = 1.37683793249556 | erot = 1.8649833610543 | epot = -11.3756049172808 | etot = -8.13378362373091 -35000 ekin = 1.55422271443431 | erot = 1.83436013830192 | epot = -11.522366477147 | etot = -8.13378362441081 -36000 ekin = 1.7458960704812 | erot = 1.81205442227466 | epot = -11.6917341182486 | etot = -8.13378362549271 -37000 ekin = 1.93777565280843 | erot = 1.79705197600553 | epot = -11.8686112558401 | etot = -8.13378362702609 -38000 ekin = 2.11051089015029 | erot = 1.78782890330241 | epot = -12.0321234221669 | etot = -8.13378362871416 -39000 ekin = 2.243214825885 | erot = 1.78271510837239 | epot = -12.1597135641246 | etot = -8.13378362986721 -40000 ekin = 2.32146151921635 | erot = 1.78073283005133 | epot = -12.2359779791649 | etot = -8.13378362989725 -41000 ekin = 2.34386750101379 | erot = 1.78241563043122 | epot = -12.2600667603299 | etot = -8.13378362888491 -42000 ekin = 2.32118218527084 | erot = 1.78979050959086 | epot = -12.2447563223398 | etot = -8.13378362747809 -43000 ekin = 2.26309111555131 | erot = 1.80539262076481 | epot = -12.2022673943962 | etot = -8.13378365808009 -44000 ekin = 2.15856242114827 | erot = 1.84609032619616 | epot = -12.1384363880308 | etot = -8.13378364068641 -45000 ekin = 2.08936731003506 | erot = 1.88904724563044 | epot = -12.1121981822921 | etot = -8.13378362662662 -46000 ekin = 1.99646115970042 | erot = 1.9350398240043 | epot = -12.0652846104763 | etot = -8.13378362677161 -47000 ekin = 1.89712577412036 | erot = 1.98806984898587 | epot = -12.0189792501524 | etot = -8.13378362704618 -48000 ekin = 1.79036864863095 | erot = 2.04496273496238 | epot = -11.9691150108767 | etot = -8.13378362728336 -49000 ekin = 1.67630116263936 | erot = 2.10216327906911 | epot = -11.9122480690704 | etot = -8.13378362736194 -50000 ekin = 1.55727015247074 | erot = 2.15637892895983 | epot = -11.8474327086504 | etot = -8.13378362721979 -51000 ekin = 1.4381743370916 | erot = 2.20514040032699 | epot = -11.7770983642845 | etot = -8.13378362686595 -52000 ekin = 1.32596547232191 | erot = 2.24710946475012 | epot = -11.7068585634506 | etot = -8.13378362637853 -53000 ekin = 1.22848082922928 | erot = 2.28204759210387 | epot = -11.6443120472109 | etot = -8.1337836258777 -54000 ekin = 1.15295119316279 | erot = 2.31049933939895 | epot = -11.5972341580453 | etot = -8.13378362548353 -55000 ekin = 1.10463170766326 | erot = 2.33334681406847 | epot = -11.571762147013 | etot = -8.13378362528126 -56000 ekin = 1.0859079951732 | erot = 2.35139880092338 | epot = -11.5710904214036 | etot = -8.13378362530697 -57000 ekin = 1.09599893485474 | erot = 2.36511154450539 | epot = -11.5948941049135 | etot = -8.13378362555341 -58000 ekin = 1.1311980347098 | erot = 2.37445830578825 | epot = -11.639439966472 | etot = -8.13378362597399 -59000 ekin = 1.18549837183877 | erot = 2.37891691863242 | epot = -11.6981989169899 | etot = -8.13378362651871 -60000 ekin = 1.25136230662726 | erot = 2.37755306615259 | epot = -11.7626989998984 | etot = -8.13378362711854 -61000 ekin = 1.32065657328768 | erot = 2.36917823379323 | epot = -11.8236184347911 | etot = -8.13378362771015 -62000 ekin = 1.38555350991039 | erot = 2.35258911579065 | epot = -11.8719262538937 | etot = -8.1337836281927 -63000 ekin = 1.43966787267624 | erot = 2.32682848519609 | epot = -11.9002799863547 | etot = -8.13378362848239 -64000 ekin = 1.47909503438153 | erot = 2.2914499371541 | epot = -11.9043286000689 | etot = -8.13378362853327 -65000 ekin = 1.50288049774081 | erot = 2.24670960905127 | epot = -11.88337373515 | etot = -8.13378362835796 -66000 ekin = 1.5127450759901 | erot = 2.1935968418301 | epot = -11.840125545851 | etot = -8.13378362803079 -67000 ekin = 1.5120865963301 | erot = 2.13371356874821 | epot = -11.7795837927185 | etot = -8.13378362764022 -68000 ekin = 1.50462166617942 | erot = 2.06904733139788 | epot = -11.7074526249093 | etot = -8.13378362733198 -69000 ekin = 1.49293889166151 | erot = 2.00167765430528 | epot = -11.6284001731037 | etot = -8.13378362713687 -70000 ekin = 1.47793621174635 | erot = 1.93361210060372 | epot = -11.5453319394055 | etot = -8.13378362705546 -71000 ekin = 1.45891349102844 | erot = 1.86670994694695 | epot = -11.4594070650146 | etot = -8.1337836270392 -72000 ekin = 1.43427842101627 | erot = 1.80270883809017 | epot = -11.3707708861216 | etot = -8.13378362701516 -73000 ekin = 1.40258583891037 | erot = 1.74331039193086 | epot = -11.2796798577521 | etot = -8.13378362691083 -74000 ekin = 1.36359371155289 | erot = 1.69025647754913 | epot = -11.1876338157821 | etot = -8.13378362668012 -75000 ekin = 1.31886252565222 | erot = 1.64533820718021 | epot = -11.0979843591717 | etot = -8.13378362633925 -76000 ekin = 1.27181692773762 | erot = 1.61030043593585 | epot = -11.0159009896014 | etot = -8.13378362592789 -77000 ekin = 1.2276733892201 | erot = 1.586709525556 | epot = -10.9481665402834 | etot = -8.1337836255073 -78000 ekin = 1.19187425881975 | erot = 1.57555521121122 | epot = -10.9012130952116 | etot = -8.1337836251806 -79000 ekin = 1.16922470588819 | erot = 1.57716601534079 | epot = -10.880174346204 | etot = -8.13378362497497 -80000 ekin = 1.16351312193731 | erot = 1.59112852775407 | epot = -10.8884252746032 | etot = -8.13378362491183 -81000 ekin = 1.17709123428935 | erot = 1.61633850893085 | epot = -10.9272133682118 | etot = -8.13378362499165 -82000 ekin = 1.21064005584018 | erot = 1.65118762576684 | epot = -10.9956113068159 | etot = -8.13378362520884 -83000 ekin = 1.26297331742729 | erot = 1.69382675572838 | epot = -11.0905836987107 | etot = -8.13378362555501 -84000 ekin = 1.33092648687661 | erot = 1.74243133123666 | epot = -11.207141444114 | etot = -8.13378362600077 -85000 ekin = 1.4096121842737 | erot = 1.79540640337815 | epot = -11.3388022141302 | etot = -8.13378362647838 -86000 ekin = 1.49330005467931 | erot = 1.85150064414006 | epot = -11.4785843257051 | etot = -8.13378362688569 -87000 ekin = 1.57653380716712 | erot = 1.90982169886825 | epot = -11.6201391333937 | etot = -8.13378362735829 -88000 ekin = 1.65416408678862 | erot = 1.96971725895487 | epot = -11.7576649732583 | etot = -8.13378362751478 -89000 ekin = 1.72360216634183 | erot = 2.03055934337538 | epot = -11.8879451373047 | etot = -8.13378362758746 -90000 ekin = 1.78500984589396 | erot = 2.09126219979616 | epot = -12.0100556734365 | etot = -8.13378362774636 -91000 ekin = 1.83789001415883 | erot = 2.15001837237375 | epot = -12.121692014542 | etot = -8.13378362800938 -92000 ekin = 1.8751780932285 | erot = 2.20985483887587 | epot = -12.2188165602804 | etot = -8.13378362817606 -93000 ekin = 1.90356384535079 | erot = 2.26204903048023 | epot = -12.2993965046582 | etot = -8.13378362882718 -94000 ekin = 1.91566641673066 | erot = 2.30892488078343 | epot = -12.3583749263618 | etot = -8.13378362884772 -95000 ekin = 1.91095769384044 | erot = 2.34997522030068 | epot = -12.3947165431019 | etot = -8.13378362896078 -96000 ekin = 1.88948402498952 | erot = 2.38411475951123 | epot = -12.4073824132816 | etot = -8.13378362878085 -97000 ekin = 1.8534381113396 | erot = 2.41133046292278 | epot = -12.3985522027176 | etot = -8.13378362845527 -98000 ekin = 1.80684275230345 | erot = 2.43203206054872 | epot = -12.3726584408924 | etot = -8.13378362804021 -99000 ekin = 1.7547864112325 | erot = 2.4469297773688 | epot = -12.3354998162081 | etot = -8.13378362760676 -100000 ekin = 1.69590911435722 | erot = 2.45386958409528 | epot = -12.2835623848863 | etot = -8.13378368643375 -101000 ekin = 1.68113249375524 | erot = 2.36572534112416 | epot = -12.1806414642163 | etot = -8.13378362933686 -102000 ekin = 1.72678565900262 | erot = 2.35051337712511 | epot = -12.2110826965915 | etot = -8.13378366046378 -103000 ekin = 1.68338599487791 | erot = 2.35411811039612 | epot = -12.1712877656958 | etot = -8.13378366042172 -104000 ekin = 1.6432358641293 | erot = 2.35701648102723 | epot = -12.1340360056527 | etot = -8.1337836604962 -105000 ekin = 1.6058411347212 | erot = 2.35932964102249 | epot = -12.0989544363537 | etot = -8.13378366061004 -106000 ekin = 1.57044138011859 | erot = 2.36092776943221 | epot = -12.0651528102267 | etot = -8.13378366067593 -107000 ekin = 1.5370540025101 | erot = 2.36166253248189 | epot = -12.0325001956583 | etot = -8.13378366066631 -108000 ekin = 1.50696391591148 | erot = 2.36128557349189 | epot = -12.0020331499846 | etot = -8.13378366058128 -109000 ekin = 1.48244426546661 | erot = 2.35938088270993 | epot = -11.9756088087051 | etot = -8.13378366052851 -110000 ekin = 1.46539913148061 | erot = 2.35530683146147 | epot = -11.9544896235792 | etot = -8.13378366063714 -111000 ekin = 1.45548748017583 | erot = 2.34818065606079 | epot = -11.9374517972402 | etot = -8.13378366100358 -112000 ekin = 1.44872729612902 | erot = 2.33695548266938 | epot = -11.9194664403743 | etot = -8.13378366157592 -113000 ekin = 1.43805495586433 | erot = 2.32068695509387 | epot = -11.8925255730866 | etot = -8.13378366212841 -114000 ekin = 1.41640788690808 | erot = 2.29883886662102 | epot = -11.8490304158899 | etot = -8.13378366236083 -115000 ekin = 1.38063781822016 | erot = 2.27153218573294 | epot = -11.7859536655149 | etot = -8.13378366156184 -116000 ekin = 1.33630540308359 | erot = 2.23942220246119 | epot = -11.7095112666467 | etot = -8.13378366110188 -117000 ekin = 1.29001229198269 | erot = 2.20380811829898 | epot = -11.6276040708676 | etot = -8.13378366058597 -118000 ekin = 1.24711548834697 | erot = 2.16635124019897 | epot = -11.5472503887772 | etot = -8.13378366023123 -119000 ekin = 1.21073685469419 | erot = 2.12872161390261 | epot = -11.4732421286709 | etot = -8.13378366007414 -120000 ekin = 1.18115748419447 | erot = 2.09256534610066 | epot = -11.40750649033 | etot = -8.13378366003488 -121000 ekin = 1.15688642101108 | erot = 2.05947511288399 | epot = -11.350145193931 | etot = -8.1337836600359 -122000 ekin = 1.13593168276781 | erot = 2.03084061403911 | epot = -11.3005559568653 | etot = -8.1337836600584 -123000 ekin = 1.11638811965957 | erot = 2.00761097209071 | epot = -11.2577827519201 | etot = -8.13378366016986 -124000 ekin = 1.09616325371759 | erot = 1.99019695902089 | epot = -11.2201438730114 | etot = -8.13378366027295 -125000 ekin = 1.07358508996147 | erot = 1.97820026039384 | epot = -11.1855690107828 | etot = -8.13378366042751 -126000 ekin = 1.04712198978511 | erot = 1.97030937007256 | epot = -11.1512150205173 | etot = -8.13378366065958 -127000 ekin = 1.01560359550535 | erot = 1.96476336054367 | epot = -11.1141506168024 | etot = -8.13378366075333 -128000 ekin = 0.979281846652257 | erot = 1.95990906194977 | epot = -11.0729745693072 | etot = -8.1337836607052 -129000 ekin = 0.940294043229777 | erot = 1.9542877292158 | epot = -11.028365432901 | etot = -8.13378366045539 -130000 ekin = 0.902735823607082 | erot = 1.94710047764785 | epot = -10.9836199613548 | etot = -8.13378366009992 -131000 ekin = 0.87232975913947 | erot = 1.9382057552685 | epot = -10.9443191739567 | etot = -8.13378365954875 -132000 ekin = 0.855045600562003 | erot = 1.92803271303706 | epot = -10.9168619728692 | etot = -8.1337836592701 -133000 ekin = 0.854775562822287 | erot = 1.91694878880983 | epot = -10.9055080107082 | etot = -8.13378365907605 -134000 ekin = 0.873981086378638 | erot = 1.9054952248947 | epot = -10.9132599702529 | etot = -8.13378365897953 -135000 ekin = 0.913690181741534 | erot = 1.89429118508535 | epot = -10.9417650257939 | etot = -8.13378365896698 -136000 ekin = 0.973734451665314 | erot = 1.88395321784257 | epot = -10.991471328535 | etot = -8.13378365902709 -137000 ekin = 1.05255313135912 | erot = 1.8748880008039 | epot = -11.0612247920053 | etot = -8.13378365984223 -138000 ekin = 1.1443524994851 | erot = 1.8662689721207 | epot = -11.1444051316849 | etot = -8.1337836600791 -139000 ekin = 1.24448357091316 | erot = 1.85821435006776 | epot = -11.2364815813232 | etot = -8.13378366034227 -140000 ekin = 1.34860347563737 | erot = 1.85113522079146 | epot = -11.333522357093 | etot = -8.13378366066415 -141000 ekin = 1.45162669266307 | erot = 1.84534635451955 | epot = -11.430756708267 | etot = -8.13378366108439 -142000 ekin = 1.54663919844515 | erot = 1.84103156950942 | epot = -11.5214544297492 | etot = -8.13378366179463 -143000 ekin = 1.6247011023943 | erot = 1.83813053702651 | epot = -11.5966153018866 | etot = -8.13378366246583 -144000 ekin = 1.67710589256313 | erot = 1.83622813336458 | epot = -11.6471176890263 | etot = -8.13378366309863 -145000 ekin = 1.69650852159075 | erot = 1.83477115527506 | epot = -11.6650633403353 | etot = -8.13378366346953 -146000 ekin = 1.6799825027068 | erot = 1.83334306418742 | epot = -11.6471092301929 | etot = -8.13378366329869 -147000 ekin = 1.63255928725536 | erot = 1.83204496823063 | epot = -11.5983879178788 | etot = -8.13378366239283 -148000 ekin = 1.56926257377477 | erot = 1.83182914755862 | epot = -11.534875382189 | etot = -8.13378366085557 -149000 ekin = 1.51300824977771 | erot = 1.83452727994399 | epot = -11.4813191889261 | etot = -8.13378365920442 -150000 ekin = 1.48724963784764 | erot = 1.84235837448654 | epot = -11.4633916705185 | etot = -8.13378365818431 -151000 ekin = 1.50619323823056 | erot = 1.85697474830062 | epot = -11.4969516448368 | etot = -8.13378365830567 -152000 ekin = 1.5685599260268 | erot = 1.87847282638604 | epot = -11.5808164119028 | etot = -8.13378365948999 -153000 ekin = 1.65914489646706 | erot = 1.90493735116026 | epot = -11.6978659087732 | etot = -8.13378366114592 -154000 ekin = 1.75680978950874 | erot = 1.93282846213674 | epot = -11.8234219142234 | etot = -8.13378366257792 -155000 ekin = 1.84344901658567 | erot = 1.95802697046954 | epot = -11.9352596504351 | etot = -8.13378366337988 -156000 ekin = 1.90893795388549 | erot = 1.97697594926185 | epot = -12.019697566723 | etot = -8.1337836635757 -157000 ekin = 1.95061494386007 | erot = 1.98738512433609 | epot = -12.0717837316326 | etot = -8.13378366343647 -158000 ekin = 1.96976178337765 | erot = 1.98837447181577 | epot = -12.0919199183621 | etot = -8.13378366316872 -159000 ekin = 1.96892634677244 | erot = 1.98033790354907 | epot = -12.0830479131022 | etot = -8.13378366278067 -160000 ekin = 1.95167601805922 | erot = 1.96478101830043 | epot = -12.0502406985809 | etot = -8.13378366222127 -161000 ekin = 1.92323849263725 | erot = 1.94408396543573 | epot = -12.0011061196165 | etot = -8.13378366154349 -162000 ekin = 1.89012785139811 | erot = 1.92106669306998 | epot = -11.944978205359 | etot = -8.1337836608909 -163000 ekin = 1.85873206626248 | erot = 1.89844726529971 | epot = -11.8909629919512 | etot = -8.13378366038902 -164000 ekin = 1.83396756863798 | erot = 1.87841814938259 | epot = -11.8461693781064 | etot = -8.13378366008578 -165000 ekin = 1.81873657813931 | erot = 1.86247026312324 | epot = -11.8149905012188 | etot = -8.1337836599562 -166000 ekin = 1.81415764355162 | erot = 1.8514412879533 | epot = -11.79938259145 | etot = -8.13378365994511 -167000 ekin = 1.82014338462659 | erot = 1.84569577974767 | epot = -11.799622824365 | etot = -8.13378365999075 -168000 ekin = 1.83604973591181 | erot = 1.84534918673609 | epot = -11.815182582692 | etot = -8.1337836600441 -169000 ekin = 1.86118807803888 | erot = 1.85047766429992 | epot = -11.8454494024144 | etot = -8.13378366007557 -170000 ekin = 1.89508209491993 | erot = 1.86127600745116 | epot = -11.8901417624546 | etot = -8.13378366008347 -171000 ekin = 1.93739070093696 | erot = 1.87813927221236 | epot = -11.9493136332457 | etot = -8.13378366009642 -172000 ekin = 1.98746465492602 | erot = 1.9016569956626 | epot = -12.0229053107598 | etot = -8.13378366017114 -173000 ekin = 2.04358732260644 | erot = 1.93252470914556 | epot = -12.1098956921176 | etot = -8.13378366036558 -174000 ekin = 2.10212586880609 | erot = 1.97139111366216 | epot = -12.2073006432558 | etot = -8.13378366078754 -175000 ekin = 2.15653164019835 | erot = 2.01868623997525 | epot = -12.3090015416374 | etot = -8.13378366146383 -176000 ekin = 2.19700590631248 | erot = 2.07444517694631 | epot = -12.4052347456345 | etot = -8.13378366237571 -177000 ekin = 2.21275117726687 | erot = 2.13809655452346 | epot = -12.4846313951107 | etot = -8.13378366332033 -178000 ekin = 2.1910308413777 | erot = 2.20849637361908 | epot = -12.533310879452 | etot = -8.13378366445528 -179000 ekin = 2.05002958755748 | erot = 2.27647492405926 | epot = -12.4602881626281 | etot = -8.1337836510114 -180000 ekin = 2.00100366281097 | erot = 2.36086155180617 | epot = -12.4956488860904 | etot = -8.13378367147329 -181000 ekin = 1.8288534450285 | erot = 2.44444025932766 | epot = -12.4070773745343 | etot = -8.1337836701781 -182000 ekin = 1.62724610560642 | erot = 2.53221325513927 | epot = -12.2932430288224 | etot = -8.13378366807668 -183000 ekin = 1.42880501135731 | erot = 2.62540058534394 | epot = -12.1879892625426 | etot = -8.13378366584134 -184000 ekin = 1.26714962832189 | erot = 2.7256198185048 | epot = -12.1265531111187 | etot = -8.133783664292 -185000 ekin = 1.16606552758033 | erot = 2.83366450732284 | epot = -12.1335136988427 | etot = -8.13378366393954 -186000 ekin = 1.13327188784956 | erot = 2.94811459460555 | epot = -12.215170147212 | etot = -8.13378366475687 -187000 ekin = 1.16127663962627 | erot = 3.06454091657723 | epot = -12.3596012225476 | etot = -8.13378366634412 -188000 ekin = 1.23275799228683 | erot = 3.17578119614163 | epot = -12.5423228566627 | etot = -8.13378366823427 -189000 ekin = 1.32637276316102 | erot = 3.27316596760488 | epot = -12.7333224008233 | etot = -8.13378367005736 -190000 ekin = 1.42100795808828 | erot = 3.34817980173588 | epot = -12.9029714313696 | etot = -8.13378367154549 -191000 ekin = 1.49794111549855 | erot = 3.39410379075288 | epot = -13.025828578861 | etot = -8.13378367260959 -192000 ekin = 1.54262156679657 | erot = 3.40720165429168 | epot = -13.0836068940659 | etot = -8.13378367297767 -193000 ekin = 1.54797240883491 | erot = 3.3871523146608 | epot = -13.0689083961187 | etot = -8.133783672623 -194000 ekin = 1.51467582661431 | erot = 3.33705387754678 | epot = -12.9855133757553 | etot = -8.13378367159417 -195000 ekin = 1.45101621748205 | erot = 3.26269312885163 | epot = -12.847493016446 | etot = -8.13378367011236 -196000 ekin = 1.37083042970726 | erot = 3.17132041678842 | epot = -12.6759345149995 | etot = -8.1337836685038 -197000 ekin = 1.29009120536666 | erot = 3.07036265935732 | epot = -12.4942375317737 | etot = -8.13378366704976 -198000 ekin = 1.223641966439 | erot = 2.9665238264393 | epot = -12.3239494587818 | etot = -8.1337836659035 -199000 ekin = 1.18307710083203 | erot = 2.86542144217683 | epot = -12.1822822081286 | etot = -8.13378366511975 -200000 ekin = 1.17564340951886 | erot = 2.77158698378664 | epot = -12.0810140580287 | etot = -8.13378366472323 -201000 ekin = 1.2035961939173 | erot = 2.68856918537094 | epot = -12.0259490440284 | etot = -8.13378366474019 -202000 ekin = 1.26374726413794 | erot = 2.61894189739966 | epot = -12.0164728267157 | etot = -8.13378366517807 -203000 ekin = 1.34751597563135 | erot = 2.56419616426354 | epot = -12.0454958058701 | etot = -8.13378366597518 -204000 ekin = 1.44203337890026 | erot = 2.52468734318829 | epot = -12.1005043890636 | etot = -8.13378366697502 -205000 ekin = 1.53246038205374 | erot = 2.49972903140407 | epot = -12.1659730814057 | etot = -8.13378366794789 -206000 ekin = 1.60510558525676 | erot = 2.48793425280172 | epot = -12.2268235067207 | etot = -8.13378366866227 -207000 ekin = 1.65039556723151 | erot = 2.48771410987631 | epot = -12.271893346076 | etot = -8.13378366896816 -208000 ekin = 1.66471924263836 | erot = 2.49772662877094 | epot = -12.2962295402568 | etot = -8.1337836688475 -209000 ekin = 1.65060780281935 | erot = 2.5170617877379 | epot = -12.3014532589726 | etot = -8.13378366841534 -210000 ekin = 1.6152961353011 | erot = 2.54506818372014 | epot = -12.294147986901 | etot = -8.13378366787973 -211000 ekin = 1.56815998339925 | erot = 2.58088870847204 | epot = -12.2828323593483 | etot = -8.13378366747702 -212000 ekin = 1.51779769211988 | erot = 2.62289115839936 | epot = -12.2744725179128 | etot = -8.13378366739357 -213000 ekin = 1.4697069778648 | erot = 2.66822787294276 | epot = -12.2717185184987 | etot = -8.13378366769114 -214000 ekin = 1.42551121612053 | erot = 2.71271314915528 | epot = -12.272008033447 | etot = -8.13378366817117 -215000 ekin = 1.38449526701928 | erot = 2.75113858809809 | epot = -12.2694175238349 | etot = -8.13378366871753 -216000 ekin = 1.34611450510848 | erot = 2.778189054446 | epot = -12.2580872284529 | etot = -8.13378366889846 -217000 ekin = 1.31348152812132 | erot = 2.78964053187646 | epot = -12.2369057285569 | etot = -8.13378366855912 -218000 ekin = 1.29458639919669 | erot = 2.78319145109128 | epot = -12.211561518241 | etot = -8.13378366795307 -219000 ekin = 1.29978448123297 | erot = 2.75785865494222 | epot = -12.1914268036092 | etot = -8.133783667434 -220000 ekin = 1.33694784981916 | erot = 2.71363634301958 | epot = -12.1843678601791 | etot = -8.13378366734038 -221000 ekin = 1.40745643921217 | erot = 2.65092088134261 | epot = -12.1921609882724 | etot = -8.13378366771768 -222000 ekin = 1.50572252626058 | erot = 2.5702947695228 | epot = -12.2098009641044 | etot = -8.13378366832106 -223000 ekin = 1.622108433758 | erot = 2.4728900733409 | epot = -12.2287821759283 | etot = -8.13378366882938 -224000 ekin = 1.74679393022895 | erot = 2.36097135919323 | epot = -12.2415489584549 | etot = -8.13378366903269 -225000 ekin = 1.87205636329869 | erot = 2.23842454190499 | epot = -12.2442645742122 | etot = -8.13378366900852 -226000 ekin = 1.99134598106539 | erot = 2.11064622098381 | epot = -12.2357758711276 | etot = -8.13378366907843 -227000 ekin = 2.09586639151506 | erot = 1.98364704051147 | epot = -12.2132971015561 | etot = -8.13378366952953 -228000 ekin = 2.17197666667235 | erot = 1.86293503717753 | epot = -12.168695374189 | etot = -8.13378367033911 -229000 ekin = 2.20263173192425 | erot = 1.75265294154687 | epot = -12.0890683445883 | etot = -8.13378367111721 -230000 ekin = 2.17321554606717 | erot = 1.65532359970834 | epot = -11.9623228171274 | etot = -8.13378367135191 -231000 ekin = 2.0785492057305 | erot = 1.57213281486692 | epot = -11.7844656913344 | etot = -8.13378367073699 -232000 ekin = 1.9267119502183 | erot = 1.50340464294821 | epot = -11.5639002625312 | etot = -8.13378366936465 -233000 ekin = 1.73729705955979 | erot = 1.44896834770243 | epot = -11.3200490749316 | etot = -8.13378366766943 -234000 ekin = 1.5355695335478 | erot = 1.408340459375 | epot = -11.077693659003 | etot = -8.13378366608018 -235000 ekin = 1.34558700580171 | erot = 1.38078818073892 | epot = -10.860158851475 | etot = -8.13378366493441 -236000 ekin = 1.18525206422635 | erot = 1.36570263210389 | epot = -10.684738360547 | etot = -8.13378366421678 -237000 ekin = 1.06637029724387 | erot = 1.36251012102835 | epot = -10.5626640820872 | etot = -8.13378366381498 -238000 ekin = 0.995491212021447 | erot = 1.370704297714 | epot = -10.4999791733999 | etot = -8.13378366366447 -239000 ekin = 0.975031518631871 | erot = 1.38971384126898 | epot = -10.4985290236702 | etot = -8.13378366376935 -240000 ekin = 1.00352423904712 | erot = 1.41866034024249 | epot = -10.5559682434632 | etot = -8.13378366417361 -241000 ekin = 1.07556704774174 | erot = 1.45612900246833 | epot = -10.6654797151281 | etot = -8.133783664918 -242000 ekin = 1.18122375067251 | erot = 1.49994629855497 | epot = -10.8149537152524 | etot = -8.13378366602495 -243000 ekin = 1.30634294707366 | erot = 1.54703331020094 | epot = -10.9871599246158 | etot = -8.13378366734116 -244000 ekin = 1.43466609576071 | erot = 1.59374373480257 | epot = -11.1621934990188 | etot = -8.13378366845551 -245000 ekin = 1.5509194417116 | erot = 1.63606515904686 | epot = -11.3207682704725 | etot = -8.13378366971408 -246000 ekin = 1.63963426714502 | erot = 1.67091688012785 | epot = -11.4443348179099 | etot = -8.13378367063702 -247000 ekin = 1.68912292676034 | erot = 1.69643192578669 | epot = -11.519338523587 | etot = -8.13378367104001 -248000 ekin = 1.6941862336644 | erot = 1.71223298155104 | epot = -11.5402028860527 | etot = -8.13378367083729 -249000 ekin = 1.65708464249924 | erot = 1.71943097162712 | epot = -11.5102992843213 | etot = -8.13378367019498 -250000 ekin = 1.58639864685249 | erot = 1.72015982289489 | epot = -11.4403421388616 | etot = -8.13378366911425 -251000 ekin = 1.49555936407676 | erot = 1.71716072440176 | epot = -11.3465037564433 | etot = -8.13378366796475 -252000 ekin = 1.39930346630719 | erot = 1.71298107622756 | epot = -11.246068209527 | etot = -8.13378366699228 -253000 ekin = 1.3103489835937 | erot = 1.70949093459635 | epot = -11.1536235845411 | etot = -8.13378366635106 -254000 ekin = 1.23716194123169 | erot = 1.70776552340202 | epot = -11.0787111307326 | etot = -8.13378366609892 -255000 ekin = 1.18305733845105 | erot = 1.70821467485162 | epot = -11.0250556794503 | etot = -8.13378366614759 -256000 ekin = 1.14729363432645 | erot = 1.71063275158254 | epot = -10.9917100522912 | etot = -8.13378366638218 -257000 ekin = 1.12650460108559 | erot = 1.71454195552869 | epot = -10.9748302232647 | etot = -8.13378366665042 -258000 ekin = 1.11669715917833 | erot = 1.71938873503377 | epot = -10.9698695610666 | etot = -8.1337836668545 -259000 ekin = 1.11461746403845 | erot = 1.72463904931154 | epot = -10.9730401803378 | etot = -8.13378366698779 -260000 ekin = 1.11796213299299 | erot = 1.72976096814025 | epot = -10.9815067682361 | etot = -8.13378366710283 -261000 ekin = 1.12495929560849 | erot = 1.73429797646884 | epot = -10.9930409392109 | etot = -8.13378366713357 -262000 ekin = 1.13415334886889 | erot = 1.73799782227262 | epot = -11.0059348383777 | etot = -8.13378366723624 -263000 ekin = 1.14419248657879 | erot = 1.74014341284042 | epot = -11.0181195666665 | etot = -8.13378366724733 -264000 ekin = 1.15486713033172 | erot = 1.74014049676802 | epot = -11.0287912942192 | etot = -8.13378366711944 -265000 ekin = 1.16757148072562 | erot = 1.73774643956244 | epot = -11.039101587165 | etot = -8.13378366687698 -266000 ekin = 1.18492523334795 | erot = 1.73313774545462 | epot = -11.0518466454031 | etot = -8.13378366660057 -267000 ekin = 1.20976553808811 | erot = 1.72682085390455 | epot = -11.0703700583738 | etot = -8.13378366638118 -268000 ekin = 1.24403111905913 | erot = 1.71946869065513 | epot = -11.0972834759989 | etot = -8.13378366628467 -269000 ekin = 1.28796807043274 | erot = 1.71176934564142 | epot = -11.1335210824109 | etot = -8.1337836663367 -270000 ekin = 1.33984072253569 | erot = 1.70434119615681 | epot = -11.1779655852158 | etot = -8.13378366652329 -271000 ekin = 1.39615730896389 | erot = 1.69774776464927 | epot = -11.2276887403894 | etot = -8.13378366677628 -272000 ekin = 1.45234426470736 | erot = 1.69276715684625 | epot = -11.2788950886277 | etot = -8.13378366707408 -273000 ekin = 1.50368133070088 | erot = 1.6899254699141 | epot = -11.3273904679296 | etot = -8.13378366731462 -274000 ekin = 1.54639996326 | erot = 1.68983337629059 | epot = -11.370017006963 | etot = -8.13378366741239 -275000 ekin = 1.57877490149118 | erot = 1.69332235277519 | epot = -11.4058809215982 | etot = -8.13378366733188 -276000 ekin = 1.60168052283697 | erot = 1.70138855155645 | epot = -11.4368527414914 | etot = -8.13378366709803 -277000 ekin = 1.61832490283356 | erot = 1.71502642603421 | epot = -11.4671349956708 | etot = -8.13378366680302 -278000 ekin = 1.63311060675523 | erot = 1.73495415768231 | epot = -11.5018484310168 | etot = -8.13378366657925 -279000 ekin = 1.64995273995076 | erot = 1.76130541528063 | epot = -11.5450418217764 | etot = -8.13378366654497 -280000 ekin = 1.67073877093535 | erot = 1.79339849893338 | epot = -11.5979209366138 | etot = -8.13378366674507 -281000 ekin = 1.69438407985013 | erot = 1.82970064438665 | epot = -11.6578683914582 | etot = -8.13378366722143 -282000 ekin = 1.71376506080739 | erot = 1.86795891950377 | epot = -11.7155076481303 | etot = -8.13378366781918 -283000 ekin = 1.72224450525141 | erot = 1.90529068548223 | epot = -11.7613188590744 | etot = -8.13378366834076 -284000 ekin = 1.71505262177035 | erot = 1.93881515489586 | epot = -11.7876514453522 | etot = -8.13378366868602 -285000 ekin = 1.68954869056281 | erot = 1.96608819497556 | epot = -11.7894205543605 | etot = -8.13378366882217 -286000 ekin = 1.6455513774747 | erot = 1.98537597121301 | epot = -11.7647110174613 | etot = -8.13378366877358 -287000 ekin = 1.58495470812897 | erot = 1.9957898988245 | epot = -11.7145282755451 | etot = -8.13378366859164 -288000 ekin = 1.51101761585275 | erot = 1.99729776792806 | epot = -11.6420990521107 | etot = -8.13378366832988 -289000 ekin = 1.42766231980656 | erot = 1.99063899576466 | epot = -11.5520849836047 | etot = -8.13378366803348 -290000 ekin = 1.338945014859 | erot = 1.97716758999172 | epot = -11.4498962725825 | etot = -8.13378366773178 -291000 ekin = 1.24881721187693 | erot = 1.95864649303019 | epot = -11.3412473723294 | etot = -8.13378366742226 -292000 ekin = 1.16137515575313 | erot = 1.93702958191795 | epot = -11.2321884047267 | etot = -8.13378366705556 -293000 ekin = 1.08169833470348 | erot = 1.9142773845531 | epot = -11.1297593858137 | etot = -8.13378366655716 -294000 ekin = 1.01689863825985 | erot = 1.89223243581211 | epot = -11.0429147399692 | etot = -8.13378366589725 -295000 ekin = 0.976377352946778 | erot = 1.87253324956461 | epot = -10.9826942676899 | etot = -8.13378366517849 -296000 ekin = 0.970182395976462 | erot = 1.85650679550437 | epot = -10.9604728561375 | etot = -8.13378366465669 -297000 ekin = 1.00537151816906 | erot = 1.84499118418766 | epot = -10.9841463669825 | etot = -8.13378366462574 -298000 ekin = 1.0820053414681 | erot = 1.83812417715831 | epot = -11.0539131838607 | etot = -8.13378366523425 -299000 ekin = 1.19125189129924 | erot = 1.83519410294432 | epot = -11.1602296606202 | etot = -8.1337836663766 -300000 ekin = 1.31698721061554 | erot = 1.83465168975606 | epot = -11.2854225681191 | etot = -8.13378366774752 -301000 ekin = 1.44008784809517 | erot = 1.83433803115701 | epot = -11.4082095482453 | etot = -8.13378366899308 -302000 ekin = 1.54329548540448 | erot = 1.8319000019698 | epot = -11.5089791572141 | etot = -8.13378366983984 -303000 ekin = 1.61484992407372 | erot = 1.82529439832958 | epot = -11.5739279925579 | etot = -8.13378367015465 -304000 ekin = 1.6501104781044 | erot = 1.81324433416795 | epot = -11.5971384822055 | etot = -8.1337836699332 -305000 ekin = 1.65140814366674 | erot = 1.79549497030301 | epot = -11.5806867832603 | etot = -8.13378366929059 -306000 ekin = 1.62643416627266 | erot = 1.77280218913836 | epot = -11.5330200238207 | etot = -8.13378366840971 -307000 ekin = 1.58577500467047 | erot = 1.7466850070814 | epot = -11.466243679247 | etot = -8.13378366749516 -308000 ekin = 1.54030424866547 | erot = 1.7190380162455 | epot = -11.3931259316263 | etot = -8.13378366671535 -309000 ekin = 1.49900091050368 | erot = 1.69173690591768 | epot = -11.3245214826107 | etot = -8.13378366618935 -310000 ekin = 1.46747597212359 | erot = 1.66636932779436 | epot = -11.2676289658602 | etot = -8.13378366594223 -311000 ekin = 1.44771419446125 | erot = 1.6441044887669 | epot = -11.2256023491812 | etot = -8.13378366595302 -312000 ekin = 1.43839141863299 | erot = 1.62568199896102 | epot = -11.1978570837369 | etot = -8.13378366614285 -313000 ekin = 1.43594352565172 | erot = 1.61150443049414 | epot = -11.1812316225564 | etot = -8.13378366641055 -314000 ekin = 1.43595255617426 | erot = 1.60177116104733 | epot = -11.1715073838784 | etot = -8.13378366665676 -315000 ekin = 1.43500742741075 | erot = 1.59648896098848 | epot = -11.1652800551081 | etot = -8.13378366670885 -316000 ekin = 1.43108473245964 | erot = 1.59565804393782 | epot = -11.1605264431215 | etot = -8.13378366672408 -317000 ekin = 1.42390336284279 | erot = 1.59957952106374 | epot = -11.1572665504365 | etot = -8.13378366652995 -318000 ekin = 1.41631295379013 | erot = 1.60866819207335 | epot = -11.1587648120253 | etot = -8.1337836661618 -319000 ekin = 1.41381426233217 | erot = 1.62334142232427 | epot = -11.1709393503794 | etot = -8.13378366572294 -320000 ekin = 1.42315030252318 | erot = 1.64384116840432 | epot = -11.2007751362921 | etot = -8.13378366536455 -321000 ekin = 1.4502484549416 | erot = 1.67003325940262 | epot = -11.2540653795816 | etot = -8.13378366523739 -322000 ekin = 1.49815500536739 | erot = 1.70123818171541 | epot = -11.333176852525 | etot = -8.13378366544223 -323000 ekin = 1.56569352501793 | erot = 1.73609284126728 | epot = -11.435570032302 | etot = -8.13378366601681 -324000 ekin = 1.64679224020953 | erot = 1.77264010660174 | epot = -11.5532160138053 | etot = -8.13378366699399 -325000 ekin = 1.73163775630582 | erot = 1.80818795205706 | epot = -11.673609376406 | etot = -8.13378366804313 -326000 ekin = 1.80750329207855 | erot = 1.83980749295788 | epot = -11.7810944543838 | etot = -8.1337836693474 -327000 ekin = 1.85797659456065 | erot = 1.86537346542197 | epot = -11.8571337303088 | etot = -8.13378367032619 -328000 ekin = 1.87027520748334 | erot = 1.88392315073408 | epot = -11.8879820288766 | etot = -8.1337836706592 -329000 ekin = 1.83949589054195 | erot = 1.89597309718977 | epot = -11.8692526579103 | etot = -8.13378367017855 -330000 ekin = 1.77117100868406 | erot = 1.90323589019568 | epot = -11.8081905678758 | etot = -8.13378366899602 -331000 ekin = 1.68023517872834 | erot = 1.90771959425569 | epot = -11.7217384405291 | etot = -8.13378366754505 -332000 ekin = 1.58599656571047 | erot = 1.91066851347226 | epot = -11.630448745533 | etot = -8.13378366635028 -333000 ekin = 1.50566649891299 | erot = 1.91203797343779 | epot = -11.5514881380494 | etot = -8.13378366569858 -334000 ekin = 1.44997196058755 | erot = 1.91073772769942 | epot = -11.4944933538478 | etot = -8.13378366556085 -335000 ekin = 1.42175053140652 | erot = 1.9051560562899 | epot = -11.4606902539305 | etot = -8.13378366623405 -336000 ekin = 1.41662531058297 | erot = 1.89330033651289 | epot = -11.4437093137209 | etot = -8.13378366662504 -337000 ekin = 1.42902342419778 | erot = 1.87459660541321 | epot = -11.437403696558 | etot = -8.13378366694704 -338000 ekin = 1.45347553473981 | erot = 1.84924982278916 | epot = -11.4365090247012 | etot = -8.13378366717226 -339000 ekin = 1.48532648332114 | erot = 1.81789825388429 | epot = -11.4370084045391 | etot = -8.13378366733368 -340000 ekin = 1.52068113212375 | erot = 1.78131054290074 | epot = -11.4357753424987 | etot = -8.13378366747424 -341000 ekin = 1.55606070128761 | erot = 1.74019406298195 | epot = -11.4300384318839 | etot = -8.13378366761432 -342000 ekin = 1.58819693536347 | erot = 1.69515176482589 | epot = -11.4171323679297 | etot = -8.1337836677403 -343000 ekin = 1.61415529814656 | erot = 1.64675903934792 | epot = -11.3946980053091 | etot = -8.13378366781461 -344000 ekin = 1.63171879307223 | erot = 1.59569319794067 | epot = -11.3611956588139 | etot = -8.13378366780101 -345000 ekin = 1.63976605961484 | erot = 1.54282704208847 | epot = -11.3163767693982 | etot = -8.13378366769487 -346000 ekin = 1.63837200138306 | erot = 1.48918714016547 | epot = -11.2613428090693 | etot = -8.13378366752076 -347000 ekin = 1.62852754177416 | erot = 1.43587351564653 | epot = -11.1981847247515 | etot = -8.13378366733081 -348000 ekin = 1.61158889283619 | erot = 1.38392546940151 | epot = -11.1292980294103 | etot = -8.13378366717258 -349000 ekin = 1.58873557439522 | erot = 1.3342285052023 | epot = -11.056747746671 | etot = -8.13378366707351 -350000 ekin = 1.56064786721489 | erot = 1.28749851959581 | epot = -10.9819300538427 | etot = -8.13378366703198 -351000 ekin = 1.52754191191417 | erot = 1.24434620359135 | epot = -10.9056717825192 | etot = -8.13378366701369 -352000 ekin = 1.48960299204036 | erot = 1.20538641997798 | epot = -10.8287730789784 | etot = -8.13378366696006 -353000 ekin = 1.44778264503061 | erot = 1.171343997089 | epot = -10.7529103089073 | etot = -8.13378366678773 -354000 ekin = 1.40533100953429 | erot = 1.14324844922355 | epot = -10.6823631252439 | etot = -8.13378366648608 -355000 ekin = 1.36869095863523 | erot = 1.12250242069097 | epot = -10.624977045381 | etot = -8.1337836660548 -356000 ekin = 1.34490175995588 | erot = 1.10992990777971 | epot = -10.5886153331823 | etot = -8.13378366544672 -357000 ekin = 1.34315796276068 | erot = 1.10621719879485 | epot = -10.583158826382 | etot = -8.13378366482642 -358000 ekin = 1.37283801207963 | erot = 1.11171347587629 | epot = -10.618335152412 | etot = -8.13378366445607 -359000 ekin = 1.43996759058429 | erot = 1.12612871057334 | epot = -10.6998799657449 | etot = -8.13378366458728 -360000 ekin = 1.54388445914205 | erot = 1.14830381564056 | epot = -10.8259719401007 | etot = -8.13378366531803 -361000 ekin = 1.67586531509345 | erot = 1.17618905419133 | epot = -10.9858380358555 | etot = -8.13378366657067 -362000 ekin = 1.82005627455731 | erot = 1.20703160753369 | epot = -11.1608715500468 | etot = -8.13378366795576 -363000 ekin = 1.95850583937509 | erot = 1.23798141777763 | epot = -11.3302709261667 | etot = -8.13378366901394 -364000 ekin = 2.07580017664631 | erot = 1.26672677095189 | epot = -11.4763106177203 | etot = -8.13378367012209 -365000 ekin = 2.15891662517649 | erot = 1.2917362149566 | epot = -11.5844365106038 | etot = -8.13378367047072 -366000 ekin = 2.20238380195972 | erot = 1.31262064914741 | epot = -11.6487881213393 | etot = -8.13378367023221 -367000 ekin = 2.20851727275469 | erot = 1.33022857587836 | epot = -11.6725295182434 | etot = -8.13378366961035 -368000 ekin = 2.18513118770655 | erot = 1.34632721319968 | epot = -11.6652420696044 | etot = -8.13378366869816 -369000 ekin = 2.14321144646706 | erot = 1.36315448463277 | epot = -11.6401495989035 | etot = -8.13378366780372 -370000 ekin = 2.09388282413385 | erot = 1.3829685872038 | epot = -11.6106350785146 | etot = -8.13378366717694 -371000 ekin = 2.04539161606724 | erot = 1.40758201280237 | epot = -11.5867572956937 | etot = -8.13378366682407 -372000 ekin = 2.00261126514749 | erot = 1.43827057512703 | epot = -11.5746655069406 | etot = -8.13378366666604 -373000 ekin = 1.96798302472978 | erot = 1.47584503943867 | epot = -11.5776117307488 | etot = -8.13378366658035 -374000 ekin = 1.94276422015114 | erot = 1.52074221163633 | epot = -11.5972900983356 | etot = -8.13378366654817 -375000 ekin = 1.92741631545308 | erot = 1.57302624843858 | epot = -11.6342262305094 | etot = -8.13378366661773 -376000 ekin = 1.92110841836944 | erot = 1.63232320681393 | epot = -11.6872152920323 | etot = -8.13378366684892 -377000 ekin = 1.92083197490068 | erot = 1.69770894533905 | epot = -11.7523245875422 | etot = -8.13378366730247 -378000 ekin = 1.92097158012548 | erot = 1.76763055654398 | epot = -11.8223858045424 | etot = -8.13378366787295 -379000 ekin = 1.91438056917346 | erot = 1.8396431871319 | epot = -11.8878074249562 | etot = -8.13378366865082 -380000 ekin = 1.89241520119971 | erot = 1.91106138177138 | epot = -11.9372602523288 | etot = -8.13378366935769 -381000 ekin = 1.84711843121782 | erot = 1.97933543814791 | epot = -11.9602375392315 | etot = -8.13378366986578 -382000 ekin = 1.77364821789102 | erot = 2.04210934440318 | epot = -11.9495412323511 | etot = -8.13378367005693 -383000 ekin = 1.67178472399957 | erot = 2.09754562137053 | epot = -11.9031140151933 | etot = -8.1337836698232 -384000 ekin = 1.5470955648157 | erot = 2.14438708234687 | epot = -11.8252663163821 | etot = -8.1337836692195 -385000 ekin = 1.41093432867773 | erot = 2.18184182145426 | epot = -11.7265598182878 | etot = -8.13378366815581 -386000 ekin = 1.27958936994476 | erot = 2.2105134023135 | epot = -11.6238864391471 | etot = -8.13378366688884 -387000 ekin = 1.17137861198395 | erot = 2.23163165240068 | epot = -11.5367939301748 | etot = -8.13378366579022 -388000 ekin = 1.10179780402381 | erot = 2.24634754527801 | epot = -11.4819290145291 | etot = -8.13378366522729 -389000 ekin = 1.0788214896871 | erot = 2.25505587957633 | epot = -11.4676610376637 | etot = -8.13378366840031 -390000 ekin = 1.0705157013643 | erot = 2.26936424220645 | epot = -11.4736636037199 | etot = -8.13378366014919 -391000 ekin = 1.12513305991339 | erot = 2.2855798798748 | epot = -11.5444966077406 | etot = -8.13378366795243 -392000 ekin = 1.21295440172158 | erot = 2.27063670340333 | epot = -11.6173747716302 | etot = -8.13378366650531 -393000 ekin = 1.30924312365224 | erot = 2.24076930893604 | epot = -11.6837960997163 | etot = -8.13378366712804 -394000 ekin = 1.40561895760406 | erot = 2.19794335034459 | epot = -11.7373459753389 | etot = -8.13378366739026 -395000 ekin = 1.49662707239142 | erot = 2.14293675801952 | epot = -11.7733474977458 | etot = -8.1337836673349 -396000 ekin = 1.58077727991405 | erot = 2.07761988891095 | epot = -11.7921808358742 | etot = -8.13378366704919 -397000 ekin = 1.65955042581825 | erot = 2.0046983719103 | epot = -11.7980324643568 | etot = -8.13378366662829 -398000 ekin = 1.73622447988656 | erot = 1.9274307725286 | epot = -11.7974389185606 | etot = -8.13378366614548 -399000 ekin = 1.81471876942306 | erot = 1.84941455049466 | epot = -11.7979169856368 | etot = -8.13378366571907 -400000 ekin = 1.8983134508337 | erot = 1.77428869309176 | epot = -11.8063858093358 | etot = -8.1337836654103 -401000 ekin = 1.98857882165182 | erot = 1.70555701947582 | epot = -11.8279195064049 | etot = -8.13378366527722 -402000 ekin = 2.08469272454841 | erot = 1.64640053761235 | epot = -11.8648769274935 | etot = -8.13378366533273 -403000 ekin = 2.18333492883605 | erot = 1.59947809827627 | epot = -11.9165966926826 | etot = -8.13378366557027 -404000 ekin = 2.27899469657427 | erot = 1.56671457666619 | epot = -11.9794929390981 | etot = -8.13378366585767 -405000 ekin = 2.36506409046445 | erot = 1.54904572147219 | epot = -12.0478934783852 | etot = -8.13378366644859 -406000 ekin = 2.43306193249475 | erot = 1.546304344122 | epot = -12.1131499437743 | etot = -8.13378366715758 -407000 ekin = 2.4736418638006 | erot = 1.55689186413037 | epot = -12.1643173959494 | etot = -8.13378366801846 -408000 ekin = 2.47760299471968 | erot = 1.57810641384436 | epot = -12.1894930773271 | etot = -8.13378366876308 -409000 ekin = 2.43822850842007 | erot = 1.60664113475445 | epot = -12.1786533122524 | etot = -8.1337836690779 -410000 ekin = 2.35516301279646 | erot = 1.63934184028347 | epot = -12.1282885218097 | etot = -8.13378366872976 -411000 ekin = 2.23661952276616 | erot = 1.67408087730609 | epot = -12.0444840678173 | etot = -8.13378366774505 -412000 ekin = 2.09851267461395 | erot = 1.71012170017572 | epot = -11.9424180412093 | etot = -8.1337836664196 -413000 ekin = 1.96056484793519 | erot = 1.74778804011123 | epot = -11.8421365532004 | etot = -8.13378366515394 -414000 ekin = 1.84128090481262 | erot = 1.78771082122138 | epot = -11.7627753903042 | etot = -8.13378366427025 -415000 ekin = 1.75390442336068 | erot = 1.83009103154498 | epot = -11.7177791188318 | etot = -8.1337836639261 -416000 ekin = 1.70439570487926 | erot = 1.87425008285701 | epot = -11.7124294518636 | etot = -8.13378366412739 -417000 ekin = 1.69131554253175 | erot = 1.91850147883749 | epot = -11.743600686186 | etot = -8.13378366481675 -418000 ekin = 1.70689490032135 | erot = 1.96025799788817 | epot = -11.8009365639669 | etot = -8.13378366575739 -419000 ekin = 1.73962222230745 | erot = 1.99637255840753 | epot = -11.8697784475041 | etot = -8.13378366678912 -420000 ekin = 1.77669286262858 | erot = 2.02357619715018 | epot = -11.9340527274824 | etot = -8.13378366770368 -421000 ekin = 1.80657824083284 | erot = 2.0390304955572 | epot = -11.9793924047177 | etot = -8.13378366832764 -422000 ekin = 1.82111290086208 | erot = 2.04088419799593 | epot = -11.9957807674312 | etot = -8.1337836685732 -423000 ekin = 1.81648584568944 | erot = 2.02865244729818 | epot = -11.9789219614471 | etot = -8.13378366845947 -424000 ekin = 1.79301691785358 | erot = 2.00326876348541 | epot = -11.930069349413 | etot = -8.13378366807404 -425000 ekin = 1.7542404696839 | erot = 1.96680784722109 | epot = -11.8548319844133 | etot = -8.13378366750828 -426000 ekin = 1.70601392329575 | erot = 1.92202692836949 | epot = -11.7618245184928 | etot = -8.13378366682755 -427000 ekin = 1.65580906013395 | erot = 1.87186985441023 | epot = -11.6614625806825 | etot = -8.13378366613827 -428000 ekin = 1.61207963969974 | erot = 1.81905558542117 | epot = -11.5649188905573 | etot = -8.13378366543637 -429000 ekin = 1.58339999423441 | erot = 1.76579893171643 | epot = -11.4829825908618 | etot = -8.13378366491091 -430000 ekin = 1.57646033948071 | erot = 1.71346152699261 | epot = -11.4237055311749 | etot = -8.13378366470161 -431000 ekin = 1.59418488211472 | erot = 1.66239892772815 | epot = -11.3903674747328 | etot = -8.13378366488997 -432000 ekin = 1.63452809772422 | erot = 1.61205574803984 | epot = -11.3803675111975 | etot = -8.13378366543346 -433000 ekin = 1.69077410977618 | erot = 1.56136635610516 | epot = -11.3859241320224 | etot = -8.13378366614102 -434000 ekin = 1.75368500743292 | erot = 1.50939558466323 | epot = -11.3968642588314 | etot = -8.13378366673528 -435000 ekin = 1.81477188941735 | erot = 1.45598133799836 | epot = -11.4045368944183 | etot = -8.13378366700259 -436000 ekin = 1.86895151228505 | erot = 1.40204530897968 | epot = -11.404780488101 | etot = -8.13378366683627 -437000 ekin = 1.91551323813655 | erot = 1.34941425923463 | epot = -11.3987111639599 | etot = -8.13378366658874 -438000 ekin = 1.95545357706127 | erot = 1.30011080733677 | epot = -11.3893480508785 | etot = -8.13378366648046 -439000 ekin = 1.98811153075382 | erot = 1.25557284833865 | epot = -11.3774680457389 | etot = -8.13378366664641 -440000 ekin = 2.00986623435756 | erot = 1.21630204161131 | epot = -11.3599519429641 | etot = -8.13378366699526 -441000 ekin = 2.01530350765493 | erot = 1.18202297032947 | epot = -11.3311101452728 | etot = -8.13378366728836 -442000 ekin = 1.9993634967869 | erot = 1.15207873138354 | epot = -11.2852258960248 | etot = -8.13378366785433 -443000 ekin = 1.95696749681392 | erot = 1.12547607064215 | epot = -11.2162272349849 | etot = -8.1337836675288 -444000 ekin = 1.89166490098825 | erot = 1.10194461448165 | epot = -11.1273931823305 | etot = -8.13378366686056 -445000 ekin = 1.81328868644756 | erot = 1.08168732032795 | epot = -11.0287596725697 | etot = -8.13378366579416 -446000 ekin = 1.7357789947487 | erot = 1.06505071493094 | epot = -10.9346133747261 | etot = -8.1337836650465 -447000 ekin = 1.67093185589145 | erot = 1.05239705127173 | epot = -10.8571125714753 | etot = -8.13378366431213 -448000 ekin = 1.62911856820013 | erot = 1.04409603312877 | epot = -10.8069982651763 | etot = -8.13378366384744 -449000 ekin = 1.61731626297624 | erot = 1.04041489697374 | epot = -10.7915148237116 | etot = -8.13378366376162 -450000 ekin = 1.6371169760635 | erot = 1.04135992229854 | epot = -10.8122605627073 | etot = -8.13378366434522 -451000 ekin = 1.68320258142863 | erot = 1.04620824656701 | epot = -10.8631944930294 | etot = -8.13378366503374 -452000 ekin = 1.74581668012429 | erot = 1.05391169410258 | epot = -10.9335120400066 | etot = -8.13378366577969 -453000 ekin = 1.81457146101262 | erot = 1.06335165863559 | epot = -11.0117067861272 | etot = -8.13378366647896 -454000 ekin = 1.87975957939155 | erot = 1.07317402238584 | epot = -11.0867172689134 | etot = -8.13378366713605 -455000 ekin = 1.9325187758859 | erot = 1.0817162332551 | epot = -11.1480186769514 | etot = -8.13378366781045 -456000 ekin = 1.96415416827458 | erot = 1.08704156958786 | epot = -11.1849794063639 | etot = -8.13378366850143 -457000 ekin = 1.96605348077707 | erot = 1.08723394294108 | epot = -11.1870710927892 | etot = -8.13378366907104 -458000 ekin = 1.93127523761404 | erot = 1.08096076790283 | epot = -11.1460196747808 | etot = -8.13378366926398 -459000 ekin = 1.85771594839407 | erot = 1.06809531780543 | epot = -11.0595949350247 | etot = -8.13378366882522 -460000 ekin = 1.75147188083469 | erot = 1.05009293158145 | epot = -10.9353484800619 | etot = -8.13378366764577 -461000 ekin = 1.62834142733422 | erot = 1.02990811326217 | epot = -10.7920332064989 | etot = -8.13378366590246 -462000 ekin = 1.51195360647266 | erot = 1.01153881174185 | epot = -10.6572760811912 | etot = -8.13378366297672 -463000 ekin = 1.43011910143164 | erot = 1.00022578453557 | epot = -10.5641285481427 | etot = -8.13378366217548 -464000 ekin = 1.39582910826903 | erot = 0.998198432074986 | epot = -10.5278112021952 | etot = -8.1337836618512 -465000 ekin = 1.41007554849745 | erot = 1.00592009003026 | epot = -10.5497793012316 | etot = -8.13378366270389 -466000 ekin = 1.46251969360414 | erot = 1.02219738030375 | epot = -10.6185007378594 | etot = -8.13378366395154 -467000 ekin = 1.49627186619546 | erot = 1.05472101824476 | epot = -10.6847765487641 | etot = -8.13378366432389 -468000 ekin = 1.51725853676646 | erot = 1.12479885666538 | epot = -10.7758410579682 | etot = -8.13378366453633 -469000 ekin = 1.58140637754108 | erot = 1.16828828958057 | epot = -10.8834783316039 | etot = -8.13378366448221 -470000 ekin = 1.60068578297537 | erot = 1.1811414102052 | epot = -10.9156108575306 | etot = -8.13378366435 -471000 ekin = 1.59076368324978 | erot = 1.18707237246534 | epot = -10.911619719416 | etot = -8.13378366370092 -472000 ekin = 1.56124060598129 | erot = 1.18572143100842 | epot = -10.8807456997834 | etot = -8.1337836627937 -473000 ekin = 1.5250209740962 | erot = 1.17792025680898 | epot = -10.8367248927409 | etot = -8.13378366183571 -474000 ekin = 1.49533177224124 | erot = 1.16544446213364 | epot = -10.7945598953308 | etot = -8.1337836609559 -475000 ekin = 1.48386630174459 | erot = 1.15068540215452 | epot = -10.768335364138 | etot = -8.13378366023887 -476000 ekin = 1.49971334631653 | erot = 1.13623821677884 | epot = -10.7697352228395 | etot = -8.13378365974411 -477000 ekin = 1.5487111876888 | erot = 1.12448433352661 | epot = -10.8069791813277 | etot = -8.13378366011226 -478000 ekin = 1.62953491120247 | erot = 1.1176426890345 | epot = -10.8809612604774 | etot = -8.13378366024041 -479000 ekin = 1.73735741644254 | erot = 1.117006208111 | epot = -10.9881472852204 | etot = -8.13378366066682 -480000 ekin = 1.86556210288884 | erot = 1.12262064774855 | epot = -11.1219664120706 | etot = -8.13378366143325 -481000 ekin = 2.00121026336288 | erot = 1.1336486002113 | epot = -11.2686425499408 | etot = -8.13378368636666 -482000 ekin = 2.04617329753799 | erot = 1.1625692617215 | epot = -11.3425262237474 | etot = -8.1337836644879 -483000 ekin = 2.14335261837481 | erot = 1.2147627313197 | epot = -11.4918990326043 | etot = -8.13378368290979 -484000 ekin = 2.20270995355674 | erot = 1.23147381806447 | epot = -11.5679674446405 | etot = -8.13378367301928 -485000 ekin = 2.20682939440538 | erot = 1.23835798981609 | epot = -11.5789710574745 | etot = -8.13378367325297 -486000 ekin = 2.16589682793847 | erot = 1.24300370551386 | epot = -11.5426842062817 | etot = -8.13378367282935 -487000 ekin = 2.08668888864475 | erot = 1.24625551751706 | epot = -11.4667280780089 | etot = -8.13378367184709 -488000 ekin = 1.98386509124435 | erot = 1.24977318046269 | epot = -11.3674219422309 | etot = -8.1337836705239 -489000 ekin = 1.8770793102991 | erot = 1.255470127734 | epot = -11.2663331071942 | etot = -8.13378366916115 -490000 ekin = 1.78677596316064 | erot = 1.26490338721773 | epot = -11.1854630185056 | etot = -8.13378366812726 -491000 ekin = 1.72903831213024 | erot = 1.27867004038023 | epot = -11.1414920203099 | etot = -8.13378366779945 -492000 ekin = 1.71039979056745 | erot = 1.2959176810728 | epot = -11.1401011400604 | etot = -8.13378366842019 -493000 ekin = 1.72454317155255 | erot = 1.31423280426937 | epot = -11.1725596457264 | etot = -8.13378366990446 -494000 ekin = 1.75332785014951 | erot = 1.33022406247028 | epot = -11.2173355843427 | etot = -8.13378367172286 -495000 ekin = 1.77349565825601 | erot = 1.34086561473764 | epot = -11.248144946032 | etot = -8.13378367303834 -496000 ekin = 1.76725059668319 | erot = 1.34512484287368 | epot = -11.2461591127086 | etot = -8.1337836731517 -497000 ekin = 1.73127637990569 | erot = 1.34494708213011 | epot = -11.2100071339989 | etot = -8.13378367196309 -498000 ekin = 1.67855000909753 | erot = 1.34489121265361 | epot = -11.1572248917884 | etot = -8.13378367003722 -499000 ekin = 1.63191747121451 | erot = 1.35056727534129 | epot = -11.1162684147704 | etot = -8.13378366821463 -500000 ekin = 1.6137835999163 | erot = 1.36676364682263 | epot = -11.1143309138908 | etot = -8.13378366715187 -501000 ekin = 1.6375810198933 | erot = 1.39609850677296 | epot = -11.1674631937686 | etot = -8.13378366710232 -502000 ekin = 1.70413807541648 | erot = 1.43847493669639 | epot = -11.2763966800811 | etot = -8.13378366796824 -503000 ekin = 1.80268297747067 | erot = 1.49115460254022 | epot = -11.4276212495033 | etot = -8.13378366949244 -504000 ekin = 1.9141954977774 | erot = 1.54914693964006 | epot = -11.5971261088452 | etot = -8.13378367142778 -505000 ekin = 2.01490443996074 | erot = 1.6057640650419 | epot = -11.7544521785436 | etot = -8.13378367354096 -506000 ekin = 2.07966541468552 | erot = 1.65345439353817 | epot = -11.8669034836636 | etot = -8.13378367543991 -507000 ekin = 2.08700353894391 | erot = 1.68517460629184 | epot = -11.9059618217143 | etot = -8.13378367647857 -508000 ekin = 2.0266335266071 | erot = 1.69625747623332 | epot = -11.8566746789094 | etot = -8.13378367606896 -509000 ekin = 1.9058906413155 | erot = 1.68599529702425 | epot = -11.725669612527 | etot = -8.13378367418728 -510000 ekin = 1.74959091230051 | erot = 1.65787688253056 | epot = -11.5412514662974 | etot = -8.13378367146631 -511000 ekin = 1.59231955656842 | erot = 1.6182626673137 | epot = -11.3443658926589 | etot = -8.13378366877683 -512000 ekin = 1.46755856058655 | erot = 1.574346623802 | epot = -11.1756888512705 | etot = -8.13378366688192 -513000 ekin = 1.3983991609166 | erot = 1.53234768377425 | epot = -11.0645305108004 | etot = -8.13378366610958 -514000 ekin = 1.39338903685241 | erot = 1.49706258344285 | epot = -11.0242352864508 | etot = -8.13378366615559 -515000 ekin = 1.44495159060737 | erot = 1.47110271002737 | epot = -11.0498379681962 | etot = -8.13378366756146 -516000 ekin = 1.53288312820279 | erot = 1.45357064724177 | epot = -11.1202374448314 | etot = -8.1337836693868 -517000 ekin = 1.63159033311232 | erot = 1.44224294472549 | epot = -11.2076169492165 | etot = -8.13378367137872 -518000 ekin = 1.71409401454596 | erot = 1.43408399435521 | epot = -11.2819616821398 | etot = -8.13378367323862 -519000 ekin = 1.75665192755708 | erot = 1.42579002916576 | epot = -11.3162256317207 | etot = -8.13378367499789 -520000 ekin = 1.74187345946909 | erot = 1.41504839774624 | epot = -11.290705532421 | etot = -8.13378367520563 -521000 ekin = 1.66871703040042 | erot = 1.40071550595596 | epot = -11.2032162101062 | etot = -8.13378367374984 -522000 ekin = 1.55952182855679 | erot = 1.3833998364993 | epot = -11.0767053361963 | etot = -8.13378367114018 -523000 ekin = 1.45114556551102 | erot = 1.36568308064865 | epot = -10.9506123146175 | etot = -8.13378366845782 -524000 ekin = 1.38091842212155 | erot = 1.35134919390993 | epot = -10.8660512824778 | etot = -8.13378366644636 -525000 ekin = 1.37601425590438 | erot = 1.34456662956207 | epot = -10.8543645508773 | etot = -8.13378366541088 -526000 ekin = 1.44870428483712 | erot = 1.3490974017969 | epot = -10.9315853521455 | etot = -8.13378366551144 -527000 ekin = 1.5945986354535 | erot = 1.36714947552606 | epot = -11.0955317778941 | etot = -8.13378366691456 -528000 ekin = 1.7918340547974 | erot = 1.39841904593992 | epot = -11.3240367701565 | etot = -8.13378366941917 -529000 ekin = 2.00478978695404 | erot = 1.43972835788573 | epot = -11.5783018172113 | etot = -8.13378367237151 -530000 ekin = 2.19333795598997 | erot = 1.48552207658974 | epot = -11.8126437074694 | etot = -8.13378367488965 -531000 ekin = 2.32431476963038 | erot = 1.52928747156722 | epot = -11.9873859174876 | etot = -8.13378367629003 -532000 ekin = 2.37971447235942 | erot = 1.56539257219217 | epot = -12.078890721007 | etot = -8.1337836764554 -533000 ekin = 2.35771666713876 | erot = 1.59048999441718 | epot = -12.0819903372205 | etot = -8.13378367566452 -534000 ekin = 2.26899715447946 | erot = 1.60407394360566 | epot = -12.0068547722183 | etot = -8.13378367413313 -535000 ekin = 2.13365177459504 | erot = 1.60831072463745 | epot = -11.8757461712559 | etot = -8.13378367202338 -536000 ekin = 1.97886376168026 | erot = 1.60719127869265 | epot = -11.7198387101024 | etot = -8.13378366972953 -537000 ekin = 1.83421887316433 | erot = 1.6052389830352 | epot = -11.5732415239645 | etot = -8.13378366776499 -538000 ekin = 1.7253172089481 | erot = 1.60632519291408 | epot = -11.465426068374 | etot = -8.13378366651184 -539000 ekin = 1.66856519908309 | erot = 1.61301472932345 | epot = -11.4153635945303 | etot = -8.13378366612373 -540000 ekin = 1.66907056570911 | erot = 1.62662968766944 | epot = -11.429483919541 | etot = -8.13378366616247 -541000 ekin = 1.72153495930239 | erot = 1.64788745987798 | epot = -11.5032060865291 | etot = -8.13378366734877 -542000 ekin = 1.80903650499997 | erot = 1.67547869681539 | epot = -11.6182988707279 | etot = -8.13378366891259 -543000 ekin = 1.90894616838506 | erot = 1.7073450894897 | epot = -11.7500749284098 | etot = -8.13378367053506 -544000 ekin = 1.99777842842207 | erot = 1.74125357781803 | epot = -11.8728156781595 | etot = -8.13378367191943 -545000 ekin = 2.05546409376853 | erot = 1.7752100003717 | epot = -11.9644577669752 | etot = -8.13378367283499 -546000 ekin = 2.06867595315502 | erot = 1.80779483609561 | epot = -12.0102544624071 | etot = -8.13378367315649 -547000 ekin = 2.03267806246845 | erot = 1.83838588998399 | epot = -12.0048476253203 | etot = -8.13378367286789 -548000 ekin = 1.95148731421714 | erot = 1.8671839088262 | epot = -11.9524548951466 | etot = -8.13378367210323 -549000 ekin = 1.83645042329733 | erot = 1.89487456519778 | epot = -11.865108659532 | etot = -8.13378367103693 -550000 ekin = 1.7037313049418 | erot = 1.92233248820263 | epot = -11.7598474630215 | etot = -8.13378366987706 -551000 ekin = 1.57139422779038 | erot = 1.95024291867484 | epot = -11.6554208152766 | etot = -8.13378366881139 -552000 ekin = 1.45663332554879 | erot = 1.97878558862137 | epot = -11.5692025821639 | etot = -8.13378366799371 -553000 ekin = 1.37337409016338 | erot = 2.00744335364772 | epot = -11.5146011113573 | etot = -8.13378366754621 -554000 ekin = 1.33029485859016 | erot = 2.03496657144412 | epot = -11.4990450975783 | etot = -8.13378366754399 -555000 ekin = 1.32945359622626 | erot = 2.05953157375239 | epot = -11.5227688379757 | etot = -8.1337836679971 -556000 ekin = 1.36589068754812 | erot = 2.0790983760863 | epot = -11.5787727324453 | etot = -8.13378366881089 -557000 ekin = 1.42857577082434 | erot = 2.09193210846441 | epot = -11.6542915490903 | etot = -8.13378366980157 -558000 ekin = 1.50275359963621 | erot = 2.09715314139738 | epot = -11.7336904117649 | etot = -8.13378367073132 -559000 ekin = 1.57321830908012 | erot = 2.0951186218922 | epot = -11.8021206023679 | etot = -8.13378367139556 -560000 ekin = 1.62740172364614 | erot = 2.08745496893088 | epot = -11.8486403643047 | etot = -8.13378367172764 -561000 ekin = 1.65692416189542 | erot = 2.07666092047267 | epot = -11.8673687541756 | etot = -8.13378367180753 -562000 ekin = 1.65737426357432 | erot = 2.06544534214174 | epot = -11.8566032774488 | etot = -8.13378367173272 -563000 ekin = 1.62727808429362 | erot = 2.05615555037707 | epot = -11.8172173064581 | etot = -8.13378367178738 -564000 ekin = 1.56679933057649 | erot = 2.05047511799079 | epot = -11.7510581199199 | etot = -8.13378367135264 -565000 ekin = 1.48206055330475 | erot = 2.04917576858042 | epot = -11.6650199925319 | etot = -8.13378367064677 -566000 ekin = 1.38423866545304 | erot = 2.05221850149694 | epot = -11.5702408367336 | etot = -8.1337836697836 -567000 ekin = 1.28749391779484 | erot = 2.05873429504791 | epot = -11.4800118818287 | etot = -8.13378366898596 -568000 ekin = 1.20570431101636 | erot = 2.06705692033373 | epot = -11.4065448998072 | etot = -8.1337836684571 -569000 ekin = 1.14918558020451 | erot = 2.07495244465527 | epot = -11.3579216931492 | etot = -8.13378366828941 -570000 ekin = 1.12276449642623 | erot = 2.08007272961832 | epot = -11.3366208944897 | etot = -8.13378366844511 -571000 ekin = 1.12567595867963 | erot = 2.08050218013247 | epot = -11.3399618076128 | etot = -8.13378366880073 -572000 ekin = 1.15294903406445 | erot = 2.07519259344742 | epot = -11.361925296714 | etot = -8.13378366920215 -573000 ekin = 1.19838854914769 | erot = 2.06451015558314 | epot = -11.3966823739592 | etot = -8.13378366922832 -574000 ekin = 1.25460427385581 | erot = 2.04968889738443 | epot = -11.4380768407668 | etot = -8.13378366952656 -575000 ekin = 1.31454735692382 | erot = 2.03199549862628 | epot = -11.4803265250831 | etot = -8.13378366953303 -576000 ekin = 1.37512583608875 | erot = 2.01319845741096 | epot = -11.5221079628052 | etot = -8.13378366930547 -577000 ekin = 1.43682760501221 | erot = 1.99528982934614 | epot = -11.5659011033237 | etot = -8.13378366896538 -578000 ekin = 1.50235588200393 | erot = 1.98017269182714 | epot = -11.6163122424572 | etot = -8.13378366862608 -579000 ekin = 1.57520818415661 | erot = 1.96938672247192 | epot = -11.6783785749882 | etot = -8.13378366835971 -580000 ekin = 1.6586846249208 | erot = 1.96390249857434 | epot = -11.7563707921358 | etot = -8.13378366864064 -581000 ekin = 1.75247311825855 | erot = 1.96419308534606 | epot = -11.8504498724693 | etot = -8.13378366886464 -582000 ekin = 1.85283782857132 | erot = 1.96967477641428 | epot = -11.9562962743649 | etot = -8.13378366937934 -583000 ekin = 1.95429754597 | erot = 1.9782640549526 | epot = -12.0663452712483 | etot = -8.13378367032571 -584000 ekin = 2.04662916571846 | erot = 1.98631443704129 | epot = -12.1667272745317 | etot = -8.13378367177197 -585000 ekin = 2.11419694671339 | erot = 1.98862566441979 | epot = -12.2366062846731 | etot = -8.1337836735399 -586000 ekin = 2.13871236988187 | erot = 1.97915340581082 | epot = -12.2516494507752 | etot = -8.13378367508249 -587000 ekin = 2.10465783247742 | erot = 1.95256271522648 | epot = -12.191004223596 | etot = -8.13378367589215 -588000 ekin = 2.00543191749115 | erot = 1.90599988276949 | epot = -12.0452154755398 | etot = -8.13378367527917 -589000 ekin = 1.85115446104203 | erot = 1.84021509335382 | epot = -11.8251532276741 | etot = -8.13378367327826 -590000 ekin = 1.66921622808237 | erot = 1.75933351103099 | epot = -11.5623334095068 | etot = -8.13378367039345 -591000 ekin = 1.49774854838706 | erot = 1.66961531491678 | epot = -11.3011475307928 | etot = -8.13378366748897 -592000 ekin = 1.37418208601279 | erot = 1.57786762198314 | epot = -11.0858333735172 | etot = -8.13378366552125 -593000 ekin = 1.32230765435156 | erot = 1.49017042366288 | epot = -10.9462617430931 | etot = -8.1337836650787 -594000 ekin = 1.3443358458271 | erot = 1.41110289035714 | epot = -10.8892224022215 | etot = -8.13378366603731 -595000 ekin = 1.42313762142491 | erot = 1.34352894993738 | epot = -10.9004502389466 | etot = -8.13378366758431 -596000 ekin = 1.53140640357788 | erot = 1.28905714162215 | epot = -10.9542472149259 | etot = -8.13378366972589 -597000 ekin = 1.63793776665174 | erot = 1.24822708397561 | epot = -11.0199485217695 | etot = -8.13378367114217 -598000 ekin = 1.7185336949688 | erot = 1.22042305583814 | epot = -11.0727404229591 | etot = -8.13378367215213 -599000 ekin = 1.75676579671706 | erot = 1.20417119497698 | epot = -11.0947206644308 | etot = -8.1337836727368 -600000 ekin = 1.74415562350487 | erot = 1.19748501257288 | epot = -11.075424308894 | etot = -8.13378367281625 -601000 ekin = 1.68078686627226 | erot = 1.19842786467237 | epot = -11.0129984032328 | etot = -8.13378367228817 -602000 ekin = 1.5759276846428 | erot = 1.20571835983063 | epot = -10.915429715615 | etot = -8.13378367114156 -603000 ekin = 1.44736021988183 | erot = 1.2190655666565 | epot = -10.8002094561103 | etot = -8.133783669572 -604000 ekin = 1.31829530124237 | erot = 1.23900632720145 | epot = -10.6910852964292 | etot = -8.1337836679854 -605000 ekin = 1.21203583247901 | erot = 1.26625018195725 | epot = -10.6120696811993 | etot = -8.13378366676304 -606000 ekin = 1.14717881944628 | erot = 1.30114918573216 | epot = -10.5821116711632 | etot = -8.13378366598476 -607000 ekin = 1.13493137971139 | erot = 1.34344256501163 | epot = -10.6121576106362 | etot = -8.13378366591323 -608000 ekin = 1.17769398076198 | erot = 1.39211398655642 | epot = -10.7035916336253 | etot = -8.1337836663069 -609000 ekin = 1.27083042498511 | erot = 1.44572829442914 | epot = -10.8503423864968 | etot = -8.13378366708251 -610000 ekin = 1.4035930895439 | erot = 1.50241692808088 | epot = -11.0397936861368 | etot = -8.133783668512 -611000 ekin = 1.55996607947597 | erot = 1.55982171139495 | epot = -11.2535714606409 | etot = -8.13378366976994 -612000 ekin = 1.72323074886001 | erot = 1.61567444068074 | epot = -11.4726888606367 | etot = -8.13378367109591 -613000 ekin = 1.87623356286641 | erot = 1.66732234624289 | epot = -11.6773395815026 | etot = -8.1337836723933 -614000 ekin = 2.00332542688057 | erot = 1.71185786770914 | epot = -11.8489669679118 | etot = -8.13378367332208 -615000 ekin = 2.0938447106977 | erot = 1.74706892485965 | epot = -11.9746973091568 | etot = -8.13378367359943 -616000 ekin = 2.14582652013177 | erot = 1.77208418550972 | epot = -12.0516943786639 | etot = -8.13378367302244 -617000 ekin = 2.1676403255335 | erot = 1.78786476154915 | epot = -12.0892887588858 | etot = -8.1337836718031 -618000 ekin = 2.17543321837801 | erot = 1.79702594194235 | epot = -12.1062428306753 | etot = -8.13378367035489 -619000 ekin = 2.18765015126267 | erot = 1.80309631575683 | epot = -12.1245301362433 | etot = -8.13378366922382 -620000 ekin = 2.21827388576719 | erot = 1.80941579610045 | epot = -12.1614733506294 | etot = -8.13378366876175 -621000 ekin = 2.27256724286326 | erot = 1.81817906105047 | epot = -12.2245299729476 | etot = -8.13378366903384 -622000 ekin = 2.34686215368134 | erot = 1.82980019932889 | epot = -12.3104460228997 | etot = -8.13378366988947 -623000 ekin = 2.43079483960718 | erot = 1.84272954677985 | epot = -12.4073080574858 | etot = -8.13378367109877 -624000 ekin = 2.51074859397889 | erot = 1.85365912853719 | epot = -12.4981913948604 | etot = -8.13378367234431 -625000 ekin = 2.57376014757354 | erot = 1.85839628628492 | epot = -12.5659401070518 | etot = -8.13378367319335 -626000 ekin = 2.61178608743946 | erot = 1.85335246049266 | epot = -12.5989222212652 | etot = -8.13378367333303 -627000 ekin = 2.62439666915714 | erot = 1.83675929859779 | epot = -12.5949396405965 | etot = -8.13378367284157 -628000 ekin = 2.61715143116747 | erot = 1.80883297814572 | epot = -12.5597680815351 | etot = -8.13378367222192 -629000 ekin = 2.59614002780212 | erot = 1.77076928022058 | epot = -12.5006929799608 | etot = -8.13378367193806 -630000 ekin = 2.56316564608822 | erot = 1.72368862272812 | epot = -12.4206379408613 | etot = -8.13378367204495 -631000 ekin = 2.51545670840333 | erot = 1.66841938705302 | epot = -12.3176597677069 | etot = -8.13378367225056 -632000 ekin = 2.44898106284665 | erot = 1.60594586086193 | epot = -12.1887105959618 | etot = -8.13378367225321 -633000 ekin = 2.36287257798604 | erot = 1.537824267385 | epot = -12.0344805167293 | etot = -8.13378367135829 -634000 ekin = 2.26405242525212 | erot = 1.46623278031259 | epot = -11.86406887615 | etot = -8.13378367058526 -635000 ekin = 2.16101755721672 | erot = 1.39475566088742 | epot = -11.6895568878161 | etot = -8.13378366971194 -636000 ekin = 2.06475253332858 | erot = 1.32686506234682 | epot = -11.5254012642715 | etot = -8.13378366859611 -637000 ekin = 1.98973271037813 | erot = 1.26596624429403 | epot = -11.3894826221305 | etot = -8.1337836674583 -638000 ekin = 1.95146778323019 | erot = 1.21514985243814 | epot = -11.3004013023028 | etot = -8.13378366663451 -639000 ekin = 1.96182069136402 | erot = 1.17695161175762 | epot = -11.2725559693077 | etot = -8.13378366618603 -640000 ekin = 2.02679898932753 | erot = 1.15239183902456 | epot = -11.3129744949284 | etot = -8.13378366657635 -641000 ekin = 2.14199910312467 | erot = 1.14071086555715 | epot = -11.4164936363299 | etot = -8.13378366764812 -642000 ekin = 2.29285046318574 | erot = 1.13915186810496 | epot = -11.5657860007499 | etot = -8.13378366945922 -643000 ekin = 2.45552552113058 | erot = 1.14338828232168 | epot = -11.7326974750682 | etot = -8.13378367161592 -644000 ekin = 2.60133752584275 | erot = 1.1483536748964 | epot = -11.8834748743298 | etot = -8.1337836735906 -645000 ekin = 2.70371430393708 | erot = 1.14938437135862 | epot = -11.9868823501752 | etot = -8.13378367487955 -646000 ekin = 2.74463607559762 | erot = 1.14332224209485 | epot = -12.0217419929081 | etot = -8.13378367521562 -647000 ekin = 2.7181778723776 | erot = 1.12915792946955 | epot = -11.9811194764816 | etot = -8.13378367463448 -648000 ekin = 2.6302824606665 | erot = 1.10798613626309 | epot = -11.8720522703252 | etot = -8.13378367339563 -649000 ekin = 2.49559189348067 | erot = 1.08245328245142 | epot = -11.7118288477976 | etot = -8.1337836718655 -650000 ekin = 2.33293161555247 | erot = 1.05592857135991 | epot = -11.5226438572844 | etot = -8.13378367037205 -651000 ekin = 2.16312160403983 | erot = 1.03179243269255 | epot = -11.3286977053836 | etot = -8.13378366865123 -652000 ekin = 2.00437764472495 | erot = 1.01263346476082 | epot = -11.1507947776185 | etot = -8.13378366813275 -653000 ekin = 1.86320148187958 | erot = 0.999771298675487 | epot = -10.9967564485141 | etot = -8.13378366795902 -654000 ekin = 1.74159938814837 | erot = 0.993638993407277 | epot = -10.8690220495764 | etot = -8.13378366802077 -655000 ekin = 1.63877614369373 | erot = 0.993961110616547 | epot = -10.7665209224976 | etot = -8.13378366818728 -656000 ekin = 1.55293696393759 | erot = 0.999977751480608 | epot = -10.6866983837479 | etot = -8.1337836683297 -657000 ekin = 1.48301105565139 | erot = 1.01069155839246 | epot = -10.6274862823934 | etot = -8.13378366834955 -658000 ekin = 1.42991653833484 | erot = 1.02511295992719 | epot = -10.5888131664623 | etot = -8.13378366820028 -659000 ekin = 1.3970356213419 | erot = 1.04246417554468 | epot = -10.5732834647976 | etot = -8.13378366791104 -660000 ekin = 1.38964145712432 | erot = 1.06228082949086 | epot = -10.5857059541847 | etot = -8.13378366756947 -661000 ekin = 1.41337783441102 | erot = 1.08434723258998 | epot = -10.6315087344007 | etot = -8.13378366739969 -662000 ekin = 1.47169034618963 | erot = 1.10850483084535 | epot = -10.7139788445909 | etot = -8.13378366755594 -663000 ekin = 1.56097330114159 | erot = 1.13389735845462 | epot = -10.8286543283891 | etot = -8.13378366879291 -664000 ekin = 1.66624490139917 | erot = 1.15850228668423 | epot = -10.9585308578117 | etot = -8.13378366972827 -665000 ekin = 1.77303863683395 | erot = 1.18152952433998 | epot = -11.0883518319917 | etot = -8.13378367081779 -666000 ekin = 1.86640057269615 | erot = 1.20258304575748 | epot = -11.2027672900465 | etot = -8.13378367159284 -667000 ekin = 1.93466412848282 | erot = 1.22193419208053 | epot = -11.2903819923707 | etot = -8.13378367180735 -668000 ekin = 1.97306030166492 | erot = 1.24062017116914 | epot = -11.347464144264 | etot = -8.13378367142997 -669000 ekin = 1.98443783022521 | erot = 1.2600420212363 | epot = -11.3782635221481 | etot = -8.13378367068662 -670000 ekin = 1.97652861969381 | erot = 1.28134194903916 | epot = -11.3916542389172 | etot = -8.1337836701842 -671000 ekin = 1.95649579517304 | erot = 1.30490078082103 | epot = -11.3951802457702 | etot = -8.13378366977615 -672000 ekin = 1.92875532535182 | erot = 1.3306566086166 | epot = -11.3931956035327 | etot = -8.13378366956423 -673000 ekin = 1.89553670245284 | erot = 1.35854540533994 | epot = -11.3878657772639 | etot = -8.13378366947109 -674000 ekin = 1.85764904381115 | erot = 1.38884570044011 | epot = -11.3802784136 | etot = -8.13378366934874 -675000 ekin = 1.81704545025592 | erot = 1.42228413603649 | epot = -11.3731132555571 | etot = -8.13378366926472 -676000 ekin = 1.77505031309368 | erot = 1.45971003521918 | epot = -11.3685440174128 | etot = -8.13378366909995 -677000 ekin = 1.73347451742991 | erot = 1.50191216831867 | epot = -11.3691703547045 | etot = -8.13378366895589 -678000 ekin = 1.69449339360285 | erot = 1.5492260635729 | epot = -11.3775031260965 | etot = -8.1337836689207 -679000 ekin = 1.65969071094786 | erot = 1.60118456836937 | epot = -11.3946589483532 | etot = -8.13378366903597 -680000 ekin = 1.62957005383035 | erot = 1.6563411685726 | epot = -11.4196948916937 | etot = -8.1337836692907 -681000 ekin = 1.6036225257807 | erot = 1.71228358651525 | epot = -11.4496897819273 | etot = -8.1337836696313 -682000 ekin = 1.58083074253663 | erot = 1.76582826438537 | epot = -11.4804426769066 | etot = -8.13378366998463 -683000 ekin = 1.56032431136006 | erot = 1.81338479148306 | epot = -11.5074927731268 | etot = -8.13378367028371 -684000 ekin = 1.54183455724641 | erot = 1.85142632172379 | epot = -11.527044549801 | etot = -8.13378367083076 -685000 ekin = 1.52410759948571 | erot = 1.87642082986575 | epot = -11.5343121004891 | etot = -8.1337836711376 -686000 ekin = 1.50494379428818 | erot = 1.88570070117793 | epot = -11.5244281668713 | etot = -8.13378367140519 -687000 ekin = 1.48208036601428 | erot = 1.87831367882373 | epot = -11.4941777164487 | etot = -8.13378367161066 -688000 ekin = 1.45289287171131 | erot = 1.85497856864079 | epot = -11.4416551119996 | etot = -8.13378367164753 -689000 ekin = 1.41601907826408 | erot = 1.81811437346443 | epot = -11.3679171230719 | etot = -8.13378367134343 -690000 ekin = 1.3739477559924 | erot = 1.77166312489352 | epot = -11.2793945514479 | etot = -8.13378367056194 -691000 ekin = 1.33508615021621 | erot = 1.72071496353143 | epot = -11.1895847830839 | etot = -8.13378366933627 -692000 ekin = 1.31344376453929 | erot = 1.6709415974687 | epot = -11.1181690299597 | etot = -8.13378366795173 -693000 ekin = 1.32488046341621 | erot = 1.6278369743497 | epot = -11.0865011046549 | etot = -8.13378366688903 -694000 ekin = 1.38078608502381 | erot = 1.59583179970301 | epot = -11.1104015513567 | etot = -8.13378366662985 -695000 ekin = 1.48192861179444 | erot = 1.57745304979668 | epot = -11.1931653290032 | etot = -8.13378366741211 -696000 ekin = 1.61569966766342 | erot = 1.57278041420816 | epot = -11.3222637509667 | etot = -8.13378366909513 -697000 ekin = 1.75843097209587 | erot = 1.57943520714015 | epot = -11.471649850455 | etot = -8.13378367121893 -698000 ekin = 1.88185215227674 | erot = 1.59316882056648 | epot = -11.6088046460315 | etot = -8.13378367318828 -699000 ekin = 1.96106579209253 | erot = 1.60896306334644 | epot = -11.7038125299065 | etot = -8.1337836744675 -700000 ekin = 1.98131680917595 | erot = 1.62236339274118 | epot = -11.7374638766487 | etot = -8.13378367473154 -701000 ekin = 1.94164145671725 | erot = 1.63062825684615 | epot = -11.7060533875187 | etot = -8.13378367395526 -702000 ekin = 1.85450233234931 | erot = 1.63328569353363 | epot = -11.6215716983054 | etot = -8.13378367242241 -703000 ekin = 1.74181404905167 | erot = 1.63189519930867 | epot = -11.5074929188062 | etot = -8.13378367044582 -704000 ekin = 1.62890053400173 | erot = 1.62932624842263 | epot = -11.3920104513182 | etot = -8.13378366889386 -705000 ekin = 1.53704055732152 | erot = 1.62828297748911 | epot = -11.2991072025728 | etot = -8.13378366776214 -706000 ekin = 1.48137553858694 | erot = 1.63090498232315 | epot = -11.2460641880462 | etot = -8.13378366713615 -707000 ekin = 1.47012654293868 | erot = 1.63856880542399 | epot = -11.2424790153117 | etot = -8.13378366694904 -708000 ekin = 1.50545482966234 | erot = 1.65189802611907 | epot = -11.2911365228536 | etot = -8.13378366707216 -709000 ekin = 1.58434919620347 | erot = 1.67079586462247 | epot = -11.3889287285478 | etot = -8.13378366772188 -710000 ekin = 1.69830399765655 | erot = 1.69420639277746 | epot = -11.5262940589424 | etot = -8.13378366850841 -711000 ekin = 1.83638650821732 | erot = 1.72024670594232 | epot = -11.6904168836774 | etot = -8.13378366951779 -712000 ekin = 1.98510691893256 | erot = 1.74609277609515 | epot = -11.8649833658443 | etot = -8.13378367081663 -713000 ekin = 2.12899307615404 | erot = 1.76804611046095 | epot = -12.0308228586673 | etot = -8.13378367205227 -714000 ekin = 2.25375007876413 | erot = 1.78243264230489 | epot = -12.1699663938949 | etot = -8.13378367282586 -715000 ekin = 2.34975342438314 | erot = 1.7863212221056 | epot = -12.2698583197923 | etot = -8.13378367330359 -716000 ekin = 2.41256025258607 | erot = 1.77808812751119 | epot = -12.324432053273 | etot = -8.13378367317579 -717000 ekin = 2.44474770543516 | erot = 1.75804788170564 | epot = -12.3365792596854 | etot = -8.13378367254461 -718000 ekin = 2.45412216706064 | erot = 1.72831089164106 | epot = -12.3162167307368 | etot = -8.13378367203513 -719000 ekin = 2.44845378809372 | erot = 1.69204638289133 | epot = -12.2742838421606 | etot = -8.13378367117554 -720000 ekin = 2.4365668243011 | erot = 1.65329012907094 | epot = -12.2236406239461 | etot = -8.13378367057407 -721000 ekin = 2.42365620513951 | erot = 1.61605001925601 | epot = -12.1734898947767 | etot = -8.13378367038118 -722000 ekin = 2.40904119941647 | erot = 1.58378410656369 | epot = -12.126608976579 | etot = -8.13378367059884 -723000 ekin = 2.38647146994653 | erot = 1.55915433550815 | epot = -12.0794094765258 | etot = -8.13378367107115 -724000 ekin = 2.34659231003132 | erot = 1.54397640926854 | epot = -12.0243523908409 | etot = -8.13378367154106 -725000 ekin = 2.28077035581261 | erot = 1.5393197301854 | epot = -11.953873757743 | etot = -8.13378367174497 -726000 ekin = 2.18489434273461 | erot = 1.54571264603448 | epot = -11.8643906602776 | etot = -8.13378367150856 -727000 ekin = 2.06179491776454 | erot = 1.56339646493188 | epot = -11.7589750535044 | etot = -8.13378367080798 -728000 ekin = 1.92142302768548 | erot = 1.59252552387787 | epot = -11.6477322213536 | etot = -8.13378366979028 -729000 ekin = 1.7786316146333 | erot = 1.63318133798207 | epot = -11.5455966213522 | etot = -8.13378366873683 -730000 ekin = 1.64935549789658 | erot = 1.68520345517394 | epot = -11.4683426210542 | etot = -8.1337836679837 -731000 ekin = 1.54617340801248 | erot = 1.74777370762701 | epot = -11.4277307834108 | etot = -8.13378366777128 -732000 ekin = 1.47444012326489 | erot = 1.81876025838008 | epot = -11.4269840497947 | etot = -8.13378366814974 -733000 ekin = 1.43189319815119 | erot = 1.89484027033745 | epot = -11.4605171374918 | etot = -8.13378366900312 -734000 ekin = 1.41017780822952 | erot = 1.97174677425593 | epot = -11.515708252553 | etot = -8.13378367006758 -735000 ekin = 1.39820849327891 | erot = 2.04483940823585 | epot = -11.5768315725272 | etot = -8.13378367101241 -736000 ekin = 1.38628872347329 | erot = 2.10985363402772 | epot = -11.6299260290509 | etot = -8.13378367154989 -737000 ekin = 1.36961596697469 | erot = 2.16355925928076 | epot = -11.6669588978069 | etot = -8.1337836715514 -738000 ekin = 1.34981044649482 | erot = 2.20404797657308 | epot = -11.6876420941816 | etot = -8.13378367111375 -739000 ekin = 1.33372653206523 | erot = 2.23055395775731 | epot = -11.6980641603267 | etot = -8.13378367050419 -740000 ekin = 1.33016419302877 | erot = 2.24303198932584 | epot = -11.7069798523447 | etot = -8.13378366999008 -741000 ekin = 1.34641052653915 | erot = 2.24189336876696 | epot = -11.7220875649847 | etot = -8.13378366967855 -742000 ekin = 1.38645577652113 | erot = 2.22809836950686 | epot = -11.7483378155588 | etot = -8.13378366953076 -743000 ekin = 1.45103879196968 | erot = 2.20332817128998 | epot = -11.7881506327682 | etot = -8.13378366950853 -744000 ekin = 1.53803120218894 | erot = 2.16985299830534 | epot = -11.8416678701986 | etot = -8.1337836697043 -745000 ekin = 1.64150939163791 | erot = 2.12988595976026 | epot = -11.9051790216565 | etot = -8.13378367025834 -746000 ekin = 1.75074962763977 | erot = 2.08470317830661 | epot = -11.9692364772144 | etot = -8.13378367126806 -747000 ekin = 1.84985303110134 | erot = 2.03398729133258 | epot = -12.0176239950761 | etot = -8.13378367264215 -748000 ekin = 1.91944439122471 | erot = 1.97579729238774 | epot = -12.0290253576875 | etot = -8.13378367407507 -749000 ekin = 1.94080211585096 | erot = 1.90728805392296 | epot = -11.9818738448736 | etot = -8.13378367509966 -750000 ekin = 1.90175708673251 | erot = 1.8260222740119 | epot = -11.8615630358885 | etot = -8.13378367514405 -751000 ekin = 1.80442251326083 | erot = 1.7321012366723 | epot = -11.6703074242644 | etot = -8.13378367433124 -752000 ekin = 1.66438096324402 | erot = 1.62791173826492 | epot = -11.4260763737911 | etot = -8.13378367228214 -753000 ekin = 1.50959112389811 | erot = 1.51791168438835 | epot = -11.1612864778701 | etot = -8.13378366958362 -754000 ekin = 1.37530205550533 | erot = 1.40846180210589 | epot = -10.917547524855 | etot = -8.13378366724374 -755000 ekin = 1.29223158169242 | erot = 1.30628357859801 | epot = -10.7322988261735 | etot = -8.13378366588307 -756000 ekin = 1.27251368858831 | erot = 1.21592403404739 | epot = -10.6222213890963 | etot = -8.1337836664606 -757000 ekin = 1.30634776755577 | erot = 1.13861892043144 | epot = -10.5787503559206 | etot = -8.13378366793342 -758000 ekin = 1.37185376249201 | erot = 1.0735107377254 | epot = -10.5791481697082 | etot = -8.1337836694908 -759000 ekin = 1.44617278826226 | erot = 1.01897341844238 | epot = -10.5989298771843 | etot = -8.13378367047969 -760000 ekin = 1.51270256474667 | erot = 0.973207034231458 | epot = -10.6196932700991 | etot = -8.13378367112099 -761000 ekin = 1.56039612698439 | erot = 0.934439072339188 | epot = -10.6286188703577 | etot = -8.13378367103413 -762000 ekin = 1.58948756760659 | erot = 0.901622731991555 | epot = -10.6248939700583 | etot = -8.13378367046012 -763000 ekin = 1.60810008599209 | erot = 0.874391507900133 | epot = -10.6162752635686 | etot = -8.13378366967635 -764000 ekin = 1.62768531420419 | erot = 0.852689319812726 | epot = -10.6141583029822 | etot = -8.13378366896532 -765000 ekin = 1.65693698087077 | erot = 0.836745239166437 | epot = -10.6274658896172 | etot = -8.13378366957998 -766000 ekin = 1.70304081020932 | erot = 0.827639758125284 | epot = -10.6644642390852 | etot = -8.13378367075062 -767000 ekin = 1.76603010803272 | erot = 0.819745786965237 | epot = -10.7195595663275 | etot = -8.13378367132959 -768000 ekin = 1.83976621726717 | erot = 0.813915606792437 | epot = -10.7874654957648 | etot = -8.13378367170522 -769000 ekin = 1.91953928654938 | erot = 0.809315266629025 | epot = -10.8626382251792 | etot = -8.13378367200083 -770000 ekin = 2.00068337350057 | erot = 0.805269377227097 | epot = -10.9397364229589 | etot = -8.13378367223121 -771000 ekin = 2.0793260708523 | erot = 0.801470015569381 | epot = -11.0145797587935 | etot = -8.13378367237182 -772000 ekin = 2.1521825875434 | erot = 0.797728511870749 | epot = -11.0836947719903 | etot = -8.13378367257613 -773000 ekin = 2.21516346365885 | erot = 0.79376993219047 | epot = -11.1427170687754 | etot = -8.13378367292605 -774000 ekin = 2.26234547293474 | erot = 0.789120208349194 | epot = -11.1852493546944 | etot = -8.13378367341045 -775000 ekin = 2.28747439993112 | erot = 0.782940858144436 | epot = -11.2041989315872 | etot = -8.1337836735116 -776000 ekin = 2.28487294049721 | erot = 0.774236455855788 | epot = -11.1928930694262 | etot = -8.1337836730732 -777000 ekin = 2.25459623252881 | erot = 0.763986238623204 | epot = -11.1523661446638 | etot = -8.13378367351182 -778000 ekin = 2.19483848045462 | erot = 0.752926118502415 | epot = -11.0815482726156 | etot = -8.1337836736586 -779000 ekin = 2.10207554485975 | erot = 0.741428699363432 | epot = -10.977287917923 | etot = -8.13378367369983 -780000 ekin = 1.97507844670437 | erot = 0.730439747684415 | epot = -10.839301867892 | etot = -8.13378367350323 -781000 ekin = 1.81624237988655 | erot = 0.720681720747203 | epot = -10.6707077732028 | etot = -8.13378367256909 -782000 ekin = 1.63737679993151 | erot = 0.713965531378914 | epot = -10.4851260027838 | etot = -8.13378367147338 -783000 ekin = 1.45327094395388 | erot = 0.712334775546466 | epot = -10.299389389848 | etot = -8.13378367034762 -784000 ekin = 1.27931304186831 | erot = 0.717795316557748 | epot = -10.1308920277526 | etot = -8.13378366932659 -785000 ekin = 1.12953341827248 | erot = 0.732133377047915 | epot = -9.99545046385378 | etot = -8.13378366853338 -786000 ekin = 1.01482431815091 | erot = 0.756760281199438 | epot = -9.90536826740749 | etot = -8.13378366805715 -787000 ekin = 0.941643963920365 | erot = 0.792599099784704 | epot = -9.86802673163984 | etot = -8.13378366793477 -788000 ekin = 0.911510796402161 | erot = 0.840020856539554 | epot = -9.88531532108117 | etot = -8.13378366813946 -789000 ekin = 0.921376349382508 | erot = 0.898827357286732 | epot = -9.9539873752705 | etot = -8.13378366860126 -790000 ekin = 0.964654482904705 | erot = 0.968273092072525 | epot = -10.0667112442043 | etot = -8.13378366922705 -791000 ekin = 1.03261133422105 | erot = 1.04710148107955 | epot = -10.2134964852264 | etot = -8.13378366992578 -792000 ekin = 1.11580285051107 | erot = 1.13356945354994 | epot = -10.3831559746686 | etot = -8.13378367060757 -793000 ekin = 1.20528065130039 | erot = 1.22546277763586 | epot = -10.5645271001932 | etot = -8.13378367125697 -794000 ekin = 1.29310700791179 | erot = 1.32020213137025 | epot = -10.7470928111131 | etot = -8.13378367183103 -795000 ekin = 1.37238467376563 | erot = 1.41513363966636 | epot = -10.9213019889784 | etot = -8.13378367554645 -796000 ekin = 1.40835913094464 | erot = 1.52971390309507 | epot = -11.0718567046913 | etot = -8.13378367065162 -797000 ekin = 1.45167190325502 | erot = 1.62512604237465 | epot = -11.2105816179835 | etot = -8.1337836723538 -798000 ekin = 1.48145722831986 | erot = 1.70064689495533 | epot = -11.3158877957562 | etot = -8.13378367248102 -799000 ekin = 1.49559633326916 | erot = 1.76394329939395 | epot = -11.3933233050878 | etot = -8.13378367242471 -800000 ekin = 1.49744893756291 | erot = 1.81327291257607 | epot = -11.4445055223126 | etot = -8.13378367217361 -801000 ekin = 1.4925127928165 | erot = 1.84780559274298 | epot = -11.4741020572645 | etot = -8.13378367170498 -802000 ekin = 1.48820480026872 | erot = 1.86779013865565 | epot = -11.4897786100407 | etot = -8.13378367111629 -803000 ekin = 1.49253566038604 | erot = 1.87451451169078 | epot = -11.5008338426672 | etot = -8.13378367059038 -804000 ekin = 1.5116603542654 | erot = 1.86997050314383 | epot = -11.5154145277467 | etot = -8.13378367033752 -805000 ekin = 1.54725262768863 | erot = 1.85635941634179 | epot = -11.5373957145262 | etot = -8.13378367049577 -806000 ekin = 1.59533620631248 | erot = 1.83572111155184 | epot = -11.5648409885109 | etot = -8.13378367064658 -807000 ekin = 1.6492567216019 | erot = 1.81037056529609 | epot = -11.5934109582812 | etot = -8.13378367138325 -808000 ekin = 1.69787116905193 | erot = 1.78132459588751 | epot = -11.6129794370381 | etot = -8.13378367209867 -809000 ekin = 1.73004744223407 | erot = 1.74897468678149 | epot = -11.6128058015999 | etot = -8.13378367258439 -810000 ekin = 1.73831051792634 | erot = 1.71353607858809 | epot = -11.5856302702831 | etot = -8.13378367376865 -811000 ekin = 1.71623548890969 | erot = 1.67428462342296 | epot = -11.5243037858513 | etot = -8.13378367351866 -812000 ekin = 1.66416936448352 | erot = 1.63115164436062 | epot = -11.4291046816975 | etot = -8.13378367285341 -813000 ekin = 1.59176171306476 | erot = 1.5851340624486 | epot = -11.3106794473577 | etot = -8.13378367184436 -814000 ekin = 1.51369575694116 | erot = 1.53752063412976 | epot = -11.185000061704 | etot = -8.13378367063305 -815000 ekin = 1.4473542138359 | erot = 1.48989097526249 | epot = -11.071028858532 | etot = -8.13378366943365 -816000 ekin = 1.40949972401625 | erot = 1.44406671643194 | epot = -10.9873501089399 | etot = -8.13378366849166 -817000 ekin = 1.41268037624944 | erot = 1.40200084694995 | epot = -10.9484648912197 | etot = -8.13378366802026 -818000 ekin = 1.46212175583528 | erot = 1.36558649857364 | epot = -10.9614919225423 | etot = -8.13378366813339 -819000 ekin = 1.55434977589193 | erot = 1.33645466073199 | epot = -11.0245881053519 | etot = -8.13378366872802 -820000 ekin = 1.67879137040365 | erot = 1.3159014691983 | epot = -11.1284765091853 | etot = -8.13378366958337 -821000 ekin = 1.8210793588883 | erot = 1.30489182429338 | epot = -11.2597548536272 | etot = -8.13378367044556 -822000 ekin = 1.95294466894243 | erot = 1.31620699056062 | epot = -11.4029353290708 | etot = -8.13378366956775 -823000 ekin = 2.07449183352999 | erot = 1.34466437750312 | epot = -11.5529398817757 | etot = -8.13378367074255 -824000 ekin = 2.19907919152842 | erot = 1.36469015595358 | epot = -11.6975530184672 | etot = -8.13378367098524 -825000 ekin = 2.30563380779614 | erot = 1.39476757325172 | epot = -11.8341850522566 | etot = -8.13378367120878 -826000 ekin = 2.39103700978203 | erot = 1.43354131807091 | epot = -11.9583619996733 | etot = -8.13378367182033 -827000 ekin = 2.44908730472448 | erot = 1.47824975058638 | epot = -12.0611207277197 | etot = -8.1337836724088 -828000 ekin = 2.47400495228172 | erot = 1.52536858827836 | epot = -12.1331572136283 | etot = -8.13378367306817 -829000 ekin = 2.46026919562926 | erot = 1.57083290009567 | epot = -12.1648857693273 | etot = -8.13378367360242 -830000 ekin = 2.40417117584961 | erot = 1.61070673330611 | epot = -12.1486615829487 | etot = -8.13378367379299 -831000 ekin = 2.30626797420833 | erot = 1.64206892730812 | epot = -12.082120574964 | etot = -8.13378367344755 -832000 ekin = 2.17314973498884 | erot = 1.66378895298214 | epot = -11.9707223605709 | etot = -8.13378367259988 -833000 ekin = 2.01667883041885 | erot = 1.67684011561105 | epot = -11.8273026174356 | etot = -8.13378367140569 -834000 ekin = 1.85232718484326 | erot = 1.6837083286893 | epot = -11.669819183625 | etot = -8.13378367009244 -835000 ekin = 1.69616282533365 | erot = 1.68768571743463 | epot = -11.5176322118581 | etot = -8.13378366908985 -836000 ekin = 1.56059049333663 | erot = 1.6917613599148 | epot = -11.3861355306928 | etot = -8.13378367744136 -837000 ekin = 1.46494691499539 | erot = 1.67922598579464 | epot = -11.2779565658979 | etot = -8.13378366510789 -838000 ekin = 1.41623376476066 | erot = 1.68359587919538 | epot = -11.2336133182129 | etot = -8.13378367425683 -839000 ekin = 1.38164226028356 | erot = 1.69827238726399 | epot = -11.2136983221637 | etot = -8.13378367461619 -840000 ekin = 1.37281419732257 | erot = 1.71791872241606 | epot = -11.2245165948427 | etot = -8.13378367510411 -841000 ekin = 1.38251849215683 | erot = 1.74222357837012 | epot = -11.2585257461201 | etot = -8.13378367559319 -842000 ekin = 1.40440815973695 | erot = 1.77053653190186 | epot = -11.3087283676889 | etot = -8.13378367605013 -843000 ekin = 1.4328888997214 | erot = 1.80208713637578 | epot = -11.3687597125817 | etot = -8.13378367648452 -844000 ekin = 1.46337505878993 | erot = 1.83581425244069 | epot = -11.4329729881578 | etot = -8.13378367692717 -845000 ekin = 1.49225139044737 | erot = 1.87011931167681 | epot = -11.4961543795242 | etot = -8.13378367739996 -846000 ekin = 1.51675477556962 | erot = 1.90271354946231 | epot = -11.5532520029064 | etot = -8.13378367787448 -847000 ekin = 1.53514567668399 | erot = 1.93076451195713 | epot = -11.5996938668658 | etot = -8.13378367822471 -848000 ekin = 1.54758817225819 | erot = 1.95149729791815 | epot = -11.6328691484332 | etot = -8.13378367825685 -849000 ekin = 1.55740275371988 | erot = 1.96313933264541 | epot = -11.6543257642248 | etot = -8.13378367785951 -850000 ekin = 1.57132389451444 | erot = 1.9657229907227 | epot = -11.6708305624224 | etot = -8.13378367718527 -851000 ekin = 1.59707563447027 | erot = 1.96110149868453 | epot = -11.6919608097966 | etot = -8.13378367664177 -852000 ekin = 1.6386535077721 | erot = 1.95197424577221 | epot = -11.72441143022 | etot = -8.13378367667571 -853000 ekin = 1.69191652752201 | erot = 1.94037118765013 | epot = -11.7660713926443 | etot = -8.13378367747215 -854000 ekin = 1.74370784077224 | erot = 1.92645693844536 | epot = -11.803948457929 | etot = -8.13378367871136 -855000 ekin = 1.77620146887526 | erot = 1.90847432039789 | epot = -11.8184594692267 | etot = -8.13378367995357 -856000 ekin = 1.7743327314448 | erot = 1.88315818008924 | epot = -11.791274592039 | etot = -8.13378368050492 -857000 ekin = 1.73346273135248 | erot = 1.84735528731315 | epot = -11.714601698667 | etot = -8.1337836800014 -858000 ekin = 1.6631790333149 | erot = 1.79946643687439 | epot = -11.596429148727 | etot = -8.13378367853774 -859000 ekin = 1.58513293510716 | erot = 1.74007953867264 | epot = -11.4589961504007 | etot = -8.13378367662088 -860000 ekin = 1.5258194179029 | erot = 1.67168470765396 | epot = -11.3312878004617 | etot = -8.13378367490488 -861000 ekin = 1.50775028734954 | erot = 1.59782760931762 | epot = -11.239361570536 | etot = -8.13378367386888 -862000 ekin = 1.54306866378402 | erot = 1.52225954428065 | epot = -11.1991118817142 | etot = -8.13378367364952 -863000 ekin = 1.63171594681372 | erot = 1.44845127744695 | epot = -11.2139508983507 | etot = -8.13378367408998 -864000 ekin = 1.7636787077053 | erot = 1.37946094070234 | epot = -11.2769233233229 | etot = -8.1337836749153 -865000 ekin = 1.92306453040411 | erot = 1.31796433767429 | epot = -11.3748125439504 | etot = -8.13378367587202 -866000 ekin = 2.09215456445401 | erot = 1.2662892603518 | epot = -11.4922275013692 | etot = -8.13378367656337 -867000 ekin = 2.25558706712198 | erot = 1.22649711170717 | epot = -11.6158678561259 | etot = -8.13378367729673 -868000 ekin = 2.40057443662018 | erot = 1.2001770656327 | epot = -11.7345351800524 | etot = -8.1337836777995 -869000 ekin = 2.51819395293292 | erot = 1.18842551948431 | epot = -11.8404031504931 | etot = -8.13378367807583 -870000 ekin = 2.60380767700172 | erot = 1.19178595681351 | epot = -11.9293773120374 | etot = -8.13378367822217 -871000 ekin = 2.65597330603714 | erot = 1.21008900143108 | epot = -11.999845985796 | etot = -8.13378367832775 -872000 ekin = 2.67413391847168 | erot = 1.24223617431289 | epot = -12.0501537715192 | etot = -8.13378367873459 -873000 ekin = 2.65523813387417 | erot = 1.28590823732328 | epot = -12.0749300505625 | etot = -8.13378367936499 -874000 ekin = 2.59426343785597 | erot = 1.3376962816123 | epot = -12.0657433994964 | etot = -8.13378368002815 -875000 ekin = 2.48661885040575 | erot = 1.39359938744305 | epot = -12.0140019182113 | etot = -8.13378368036251 -876000 ekin = 2.33257163439157 | erot = 1.44985984501243 | epot = -11.9162151594034 | etot = -8.13378367999943 -877000 ekin = 2.14151731710631 | erot = 1.50380376796496 | epot = -11.7791047639004 | etot = -8.13378367882911 -878000 ekin = 1.93283200474647 | erot = 1.55419737713025 | epot = -11.6208130590663 | etot = -8.1337836771896 -879000 ekin = 1.73117573728214 | erot = 1.60084517505821 | epot = -11.4658045880898 | etot = -8.13378367574944 -880000 ekin = 1.55787151426872 | erot = 1.64373016601548 | epot = -11.3353853553398 | etot = -8.13378367505562 -881000 ekin = 1.42384142259606 | erot = 1.68244604662897 | epot = -11.2400711443575 | etot = -8.13378367513249 -882000 ekin = 1.32893688605674 | erot = 1.71640874279729 | epot = -11.1791293044113 | etot = -8.13378367555726 -883000 ekin = 1.26714280224094 | erot = 1.74554143027494 | epot = -11.1464679082473 | etot = -8.13378367573147 -884000 ekin = 1.23268823959077 | erot = 1.77071758387158 | epot = -11.1371894994132 | etot = -8.13378367595084 -885000 ekin = 1.2200884959747 | erot = 1.79312166820982 | epot = -11.1469938402947 | etot = -8.13378367611014 -886000 ekin = 1.2253247992956 | erot = 1.81382116029493 | epot = -11.1729296358337 | etot = -8.13378367624318 -887000 ekin = 1.24494548116712 | erot = 1.83336039623945 | epot = -11.2120895538739 | etot = -8.13378367646731 -888000 ekin = 1.27500212888999 | erot = 1.85168867098856 | epot = -11.2604744766324 | etot = -8.13378367675389 -889000 ekin = 1.31152735227747 | erot = 1.86844690127931 | epot = -11.3137579306641 | etot = -8.13378367710729 -890000 ekin = 1.34986317553329 | erot = 1.88304641058093 | epot = -11.3666932636424 | etot = -8.1337836775282 -891000 ekin = 1.3839053046424 | erot = 1.89468392913635 | epot = -11.4123729118684 | etot = -8.13378367808963 -892000 ekin = 1.40569396013053 | erot = 1.90226748652322 | epot = -11.4417451256677 | etot = -8.13378367901394 -893000 ekin = 1.40448288986801 | erot = 1.90432470778369 | epot = -11.4425912773581 | etot = -8.1337836797064 -894000 ekin = 1.37144289403929 | erot = 1.89954369049505 | epot = -11.4047702645262 | etot = -8.13378367999191 -895000 ekin = 1.30348485930664 | erot = 1.88750422983047 | epot = -11.3247727653154 | etot = -8.13378367617827 -896000 ekin = 1.22187337029835 | erot = 1.87071061670689 | epot = -11.2263676625211 | etot = -8.1337836755159 -897000 ekin = 1.14754845825448 | erot = 1.85263803839011 | epot = -11.1339701711517 | etot = -8.13378367450711 -898000 ekin = 1.08944016694904 | erot = 1.83653761327092 | epot = -11.0597614541448 | etot = -8.13378367392484 -899000 ekin = 1.05403951209273 | erot = 1.82413022625773 | epot = -11.011953411943 | etot = -8.13378367359249 -900000 ekin = 1.0450020339404 | erot = 1.81619426313996 | epot = -10.9949799706824 | etot = -8.13378367360205 -901000 ekin = 1.06222206974345 | erot = 1.8123440307995 | epot = -11.00834977447 | etot = -8.13378367392702 -902000 ekin = 1.10209713964134 | erot = 1.81111462891651 | epot = -11.0469954430113 | etot = -8.13378367445343 -903000 ekin = 1.1587603092597 | erot = 1.81037876556507 | epot = -11.1029227498551 | etot = -8.13378367503028 -904000 ekin = 1.22532881870644 | erot = 1.80797942304733 | epot = -11.167091917722 | etot = -8.13378367596823 -905000 ekin = 1.29206809093687 | erot = 1.80250391191856 | epot = -11.2283556793212 | etot = -8.13378367646575 -906000 ekin = 1.35183435800544 | erot = 1.79300035919407 | epot = -11.2786183939573 | etot = -8.13378367675781 -907000 ekin = 1.39979991792567 | erot = 1.77946415980363 | epot = -11.3130477546914 | etot = -8.13378367696207 -908000 ekin = 1.43268044740622 | erot = 1.76253539571741 | epot = -11.3289995201354 | etot = -8.13378367701179 -909000 ekin = 1.44897967288155 | erot = 1.74341748056142 | epot = -11.3261808303301 | etot = -8.1337836768871 -910000 ekin = 1.44937912369356 | erot = 1.7239058043588 | epot = -11.3070686046106 | etot = -8.1337836765582 -911000 ekin = 1.43727653845976 | erot = 1.70617572409734 | epot = -11.2772359386082 | etot = -8.13378367605113 -912000 ekin = 1.41843448457386 | erot = 1.69263823251178 | epot = -11.2448563925333 | etot = -8.13378367544766 -913000 ekin = 1.40006194335826 | erot = 1.68549440996254 | epot = -11.219340028189 | etot = -8.13378367486818 -914000 ekin = 1.38958826340962 | erot = 1.68634774665863 | epot = -11.2097196845425 | etot = -8.13378367447423 -915000 ekin = 1.39244841715371 | erot = 1.69595180443263 | epot = -11.2221838960024 | etot = -8.13378367441611 -916000 ekin = 1.41015014542681 | erot = 1.71401831969293 | epot = -11.2579521398906 | etot = -8.13378367477087 -917000 ekin = 1.43929629472159 | erot = 1.73916764013911 | epot = -11.3122476103546 | etot = -8.13378367549387 -918000 ekin = 1.47227942648434 | erot = 1.76903078852711 | epot = -11.3750938914124 | etot = -8.13378367640095 -919000 ekin = 1.49986621630205 | erot = 1.80052098852101 | epot = -11.4341708820097 | etot = -8.13378367718661 -920000 ekin = 1.51501277028694 | erot = 1.83027923246248 | epot = -11.4790756803414 | etot = -8.13378367759202 -921000 ekin = 1.50567012615991 | erot = 1.85806253090208 | epot = -11.4975163339096 | etot = -8.13378367684761 -922000 ekin = 1.50530570245739 | erot = 1.88405749181968 | epot = -11.5231468708985 | etot = -8.13378367662144 -923000 ekin = 1.51005072244233 | erot = 1.89398296760205 | epot = -11.5378173658999 | etot = -8.1337836758555 -924000 ekin = 1.52928061195711 | erot = 1.89561779694766 | epot = -11.5586820843414 | etot = -8.13378367543667 -925000 ekin = 1.56873673302537 | erot = 1.88910082632994 | epot = -11.5916212350735 | etot = -8.13378367571823 -926000 ekin = 1.62371911834086 | erot = 1.8742965074208 | epot = -11.6317993024452 | etot = -8.13378367668352 -927000 ekin = 1.6795236866305 | erot = 1.85068760891983 | epot = -11.6639949735082 | etot = -8.1337836779579 -928000 ekin = 1.71651231952588 | erot = 1.81783745817294 | epot = -11.6681334567321 | etot = -8.13378367903323 -929000 ekin = 1.71702543069574 | erot = 1.77614095715146 | epot = -11.6269500673553 | etot = -8.13378367950806 -930000 ekin = 1.67099557389431 | erot = 1.72742889140267 | epot = -11.5322081445003 | etot = -8.13378367920327 -931000 ekin = 1.57874462156784 | erot = 1.67513458192321 | epot = -11.3876628816592 | etot = -8.13378367816811 -932000 ekin = 1.45079207958407 | erot = 1.62392798648941 | epot = -11.2085037426999 | etot = -8.1337836766264 -933000 ekin = 1.30531755780527 | erot = 1.57894109373394 | epot = -11.0180423264354 | etot = -8.13378367489618 -934000 ekin = 1.16422088428368 | erot = 1.544858025167 | epot = -10.8428625827474 | etot = -8.13378367329673 -935000 ekin = 1.04864497491883 | erot = 1.52509208962212 | epot = -10.7075207367029 | etot = -8.13378367216191 -936000 ekin = 0.974709277892456 | erot = 1.52116327886444 | epot = -10.6296562284413 | etot = -8.13378367168442 -937000 ekin = 0.950462282699206 | erot = 1.53244919527065 | epot = -10.6166951499291 | etot = -8.13378367195924 -938000 ekin = 0.97442129434101 | erot = 1.55616007066893 | epot = -10.6643650379523 | etot = -8.13378367294238 -939000 ekin = 1.03606886860143 | erot = 1.5875544961391 | epot = -10.7574070391953 | etot = -8.13378367445473 -940000 ekin = 1.11826841072441 | erot = 1.62042989086924 | epot = -10.87248197779 | etot = -8.13378367619637 -941000 ekin = 1.20122028646586 | erot = 1.64794232140889 | epot = -10.9829462856615 | etot = -8.1337836777867 -942000 ekin = 1.26717763757466 | erot = 1.66371923923732 | epot = -11.0646805556957 | etot = -8.1337836788837 -943000 ekin = 1.30509212517541 | erot = 1.66314531275945 | epot = -11.1020211170585 | etot = -8.1337836791236 -944000 ekin = 1.31392377909568 | erot = 1.6444967095031 | epot = -11.0922041671166 | etot = -8.13378367851778 -945000 ekin = 1.30237464447606 | erot = 1.60929976289052 | epot = -11.0454580847159 | etot = -8.1337836773493 -946000 ekin = 1.28506402487981 | erot = 1.56181036971556 | epot = -10.9806580707093 | etot = -8.13378367611393 -947000 ekin = 1.27634123210311 | erot = 1.50774431650837 | epot = -10.9178692238925 | etot = -8.13378367528105 -948000 ekin = 1.28467886299738 | erot = 1.45281196885876 | epot = -10.8712745069228 | etot = -8.13378367506665 -949000 ekin = 1.31037739903363 | erot = 1.40157240203181 | epot = -10.8457334764408 | etot = -8.13378367537539 -950000 ekin = 1.34722619695783 | erot = 1.35688689444993 | epot = -10.8378967673358 | etot = -8.13378367592802 -951000 ekin = 1.38650860370093 | erot = 1.31991933135893 | epot = -10.840211611492 | etot = -8.13378367643213 -952000 ekin = 1.42144708622155 | erot = 1.29081153506588 | epot = -10.8460422979201 | etot = -8.13378367663271 -953000 ekin = 1.44882630051411 | erot = 1.26905801196778 | epot = -10.8516679892333 | etot = -8.13378367675142 -954000 ekin = 1.46839021254268 | erot = 1.25288009220816 | epot = -10.8550539813261 | etot = -8.13378367657522 -955000 ekin = 1.48389177673435 | erot = 1.24071489184941 | epot = -10.8583903448629 | etot = -8.13378367627912 -956000 ekin = 1.50041047770887 | erot = 1.23152279657232 | epot = -10.8657169503619 | etot = -8.1337836760807 -957000 ekin = 1.52124212852808 | erot = 1.22481047930208 | epot = -10.8798362839283 | etot = -8.13378367609813 -958000 ekin = 1.54632228543432 | erot = 1.22051885841469 | epot = -10.9006248201102 | etot = -8.13378367626118 -959000 ekin = 1.57324295423106 | erot = 1.21891910094093 | epot = -10.9259457315457 | etot = -8.13378367637367 -960000 ekin = 1.5996920706753 | erot = 1.22060655686446 | epot = -10.9540823039303 | etot = -8.13378367639055 -961000 ekin = 1.62253441756759 | erot = 1.22677323061705 | epot = -10.9830913244504 | etot = -8.13378367626578 -962000 ekin = 1.64127229965138 | erot = 1.23851880733041 | epot = -11.0135747831078 | etot = -8.13378367612602 -963000 ekin = 1.65616191357312 | erot = 1.25678968713549 | epot = -11.0467352768565 | etot = -8.13378367614791 -964000 ekin = 1.66566514829256 | erot = 1.28218253594424 | epot = -11.0816313604864 | etot = -8.13378367624964 -965000 ekin = 1.66770285490424 | erot = 1.31455464366941 | epot = -11.1160411751496 | etot = -8.13378367657597 -966000 ekin = 1.65810694994359 | erot = 1.35314679688918 | epot = -11.1450374236447 | etot = -8.13378367681196 -967000 ekin = 1.63401913713073 | erot = 1.39653020198003 | epot = -11.1643330160459 | etot = -8.13378367693513 -968000 ekin = 1.59493850339227 | erot = 1.442540965575 | epot = -11.1712631460351 | etot = -8.1337836770678 -969000 ekin = 1.54116623821902 | erot = 1.4883056650043 | epot = -11.1632555805643 | etot = -8.13378367734103 -970000 ekin = 1.47195250910058 | erot = 1.53048570994046 | epot = -11.1362218967524 | etot = -8.13378367771134 -971000 ekin = 1.38571362870499 | erot = 1.56593199123071 | epot = -11.0854292975477 | etot = -8.13378367761201 -972000 ekin = 1.28446124437413 | erot = 1.59277024233188 | epot = -11.0110151641592 | etot = -8.13378367745316 -973000 ekin = 1.17320809137327 | erot = 1.61049478627213 | epot = -10.9174865543348 | etot = -8.13378367668943 -974000 ekin = 1.06313421977885 | erot = 1.62023440757555 | epot = -10.817152302779 | etot = -8.13378367542463 -975000 ekin = 0.970987630503308 | erot = 1.62445058039491 | epot = -10.7292218849975 | etot = -8.13378367409932 -976000 ekin = 0.91351783525621 | erot = 1.62592320944562 | epot = -10.6732247179988 | etot = -8.13378367329698 -977000 ekin = 0.90021029821643 | erot = 1.62660680659273 | epot = -10.6606007781862 | etot = -8.13378367337705 -978000 ekin = 0.928774959207787 | erot = 1.62702792797415 | epot = -10.6895865614336 | etot = -8.13378367425169 -979000 ekin = 0.986309689641714 | erot = 1.62661906061945 | epot = -10.7467124256161 | etot = -8.1337836753549 -980000 ekin = 1.05604184570295 | erot = 1.62477777568304 | epot = -10.8146032975143 | etot = -8.13378367612831 -981000 ekin = 1.12469745200008 | erot = 1.62193499771681 | epot = -10.8804161260049 | etot = -8.13378367628802 -982000 ekin = 1.1865542248926 | erot = 1.61989865345784 | epot = -10.9402365542545 | etot = -8.13378367590405 -983000 ekin = 1.2432339331634 | erot = 1.62138932755866 | epot = -10.9984069359734 | etot = -8.13378367525139 -984000 ekin = 1.30072892332128 | erot = 1.62917854604782 | epot = -11.0636911439975 | etot = -8.13378367462839 -985000 ekin = 1.36575798919194 | erot = 1.64530549573791 | epot = -11.1448471591936 | etot = -8.13378367426372 -986000 ekin = 1.44269014525417 | erot = 1.67060135307792 | epot = -11.2470751726359 | etot = -8.13378367430377 -987000 ekin = 1.53139017761193 | erot = 1.70450616333784 | epot = -11.3696800157676 | etot = -8.13378367481778 -988000 ekin = 1.62542517056574 | erot = 1.74490462881329 | epot = -11.5041134752362 | etot = -8.13378367585715 -989000 ekin = 1.70973314425248 | erot = 1.78758053917274 | epot = -11.6310973606104 | etot = -8.1337836771852 -990000 ekin = 1.7683499066011 | erot = 1.82854801036223 | epot = -11.730681595349 | etot = -8.13378367838571 -991000 ekin = 1.78717585158857 | erot = 1.86445265737343 | epot = -11.7854121880384 | etot = -8.1337836790764 -992000 ekin = 1.75808068891151 | erot = 1.8934494734163 | epot = -11.7853138413634 | etot = -8.13378367903559 -993000 ekin = 1.68149922501318 | erot = 1.91587779110949 | epot = -11.7311606944026 | etot = -8.13378367827992 -994000 ekin = 1.56634005341962 | erot = 1.93428820717938 | epot = -11.6344119375849 | etot = -8.1337836769859 -995000 ekin = 1.42807354858172 | erot = 1.95281321369039 | epot = -11.5146704376883 | etot = -8.13378367541617 -996000 ekin = 1.28578074178168 | erot = 1.9761437456925 | epot = -11.3957081613606 | etot = -8.13378367388646 -997000 ekin = 1.15849050407734 | erot = 2.00849321115735 | epot = -11.3007673879136 | etot = -8.13378367267886 -998000 ekin = 1.06172554694373 | erot = 2.05288173933644 | epot = -11.2483909582305 | etot = -8.13378367195033 -999000 ekin = 1.00534863803133 | erot = 2.11083351367153 | epot = -11.2499658234416 | etot = -8.13378367173879 -1000000 ekin = 0.992888352708612 | erot = 2.18232107086661 | epot = -11.3089930956005 | etot = -8.13378367202523 - 1000000 0.073547285 -1.1520387 0.021139403 -1.0316105 -4.7686302e-05 64000 -Loop time of 13.2492 on 4 procs for 1000000 steps with 10 atoms - -Performance: 65211.686 tau/day, 75476.489 timesteps/s -99.6% CPU use with 4 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 6.234 | 7.2237 | 8.1618 | 32.7 | 54.52 -Bond | 0.27885 | 0.32412 | 0.37417 | 6.6 | 2.45 -Neigh | 0.006904 | 0.0069348 | 0.006978 | 0.0 | 0.05 -Comm | 1.795 | 1.9335 | 2.0915 | 8.3 | 14.59 -Output | 0.079751 | 0.082404 | 0.086249 | 0.8 | 0.62 -Modify | 0.58647 | 0.6283 | 0.66943 | 4.6 | 4.74 -Other | | 3.05 | | | 23.02 - -Nlocal: 2.50000 ave 3 max 2 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Nghost: 7.50000 ave 8 max 7 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Neighs: 17.5000 ave 21 max 14 min -Histogram: 1 1 0 0 0 0 0 0 1 1 - -Total # of neighbors = 70 -Ave neighs/atom = 7.0000000 -Ave special neighs/atom = 3.6000000 -Neighbor list builds = 1000 -Dangerous builds = 0 - -write_data last_config.${number}.* nocoeff -write_data last_config.3.* nocoeff -System init for write_data ... -Total wall time: 0:00:13 diff --git a/examples/PACKAGES/cgdna/examples/oxDNA2/duplex3/log.2Jul21.duplex3.g++.1 b/examples/PACKAGES/cgdna/examples/oxDNA2/duplex3/log.2Jul21.duplex3.g++.1 new file mode 100644 index 0000000000..db8afff444 --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/oxDNA2/duplex3/log.2Jul21.duplex3.g++.1 @@ -0,0 +1,1181 @@ +LAMMPS (2 Jul 2021) +variable number equal 3 +variable ofreq equal 1000 +variable efreq equal 1000 +variable T equal 0.1 +variable rhos equal 0.2 + +units lj + +dimension 3 + +newton on + +boundary p p p + +atom_style hybrid bond ellipsoid oxdna +WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (../atom_vec_hybrid.cpp:157) +atom_modify sort 0 1.0 + +# Pair interactions require lists of neighbours to be calculated +neighbor 2.0 bin +neigh_modify every 1 delay 0 check yes + +read_data data.duplex3 +Reading data file ... + orthogonal box = (-20.000000 -20.000000 -20.000000) to (20.000000 20.000000 20.000000) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 10 atoms + reading velocities ... + 10 velocities + scanning bonds ... + 1 = max bonds/atom + 10 ellipsoids + reading bonds ... + 8 bonds +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 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 = 0.000 seconds + read_data CPU = 0.003 seconds + +set atom * mass 1.0 +Setting atom values ... + 10 settings made for mass + +group all type 1 4 +10 atoms in group all + +# oxDNA2 bond interactions - FENE backbone +bond_style oxdna2/fene +bond_coeff * 2.0 0.25 0.7564 +special_bonds lj 0 1 1 +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 1 1 + special bond factors coul: 0 0 0 + 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 = 0.000 seconds + +# oxDNA2 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 0.75 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 0.75 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} ${rhos} 0.815 +pair_coeff * * oxdna2/dh 0.1 ${rhos} 0.815 +pair_coeff * * oxdna2/dh 0.1 0.2 0.815 + +# NVE ensemble +fix 1 all nve/asphere +#fix 2 all langevin ${T} ${T} 2.5 457145 angmom 10 + +timestep 1e-5 + +#comm_style tiled +fix 3 all balance 1000 1.03 shift xyz 10 1.03 +comm_modify cutoff 3.8 + +compute quat all property/atom quatw quati quatj quatk + +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}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump out all custom 1000 out.${number}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump out all custom 1000 out.3.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump_modify out sort id +dump_modify out format line "%d %d %d %22.15le %22.15le %22.15le %d %d %d %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le" + +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 = 5.6389877 + ghost atom cutoff = 5.6389877 + binsize = 2.8194939, bins = 15 15 15 + 5 neighbor lists, perpetual/occasional/extra = 5 0 0 + (1) pair oxdna2/excv, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard + (2) pair oxdna2/hbond, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (3) pair oxdna2/xstk, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (4) pair oxdna2/coaxstk, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (5) pair oxdna2/dh, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +WARNING: Communication cutoff adjusted to 5.638987723814632 (../comm.cpp:739) +0 ekin = 1.18025158324274 | erot = 2.17908479136507 | epot = -11.4931199991265 | etot = -8.13378362451864 +Per MPI rank memory allocation (min/avg/max) = 9.198 | 9.198 | 9.198 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 0 0.087426043 -1.2259004 0.076588446 -1.0312868 -7.7802026e-06 64000 +1000 ekin = 1.08696491147664 | erot = 2.23197650714075 | epot = -11.4527250425129 | etot = -8.13378362389549 +2000 ekin = 1.01265115460252 | erot = 2.29132031278141 | epot = -11.4377550908151 | etot = -8.13378362343119 +3000 ekin = 0.964951920610362 | erot = 2.35614244814783 | epot = -11.4548779921653 | etot = -8.13378362340706 +4000 ekin = 0.945861179227109 | erot = 2.42482489276794 | epot = -11.504469695762 | etot = -8.13378362376699 +5000 ekin = 0.952186940161594 | erot = 2.49508744948287 | epot = -11.5810580140496 | etot = -8.13378362440513 +6000 ekin = 0.976836955567339 | erot = 2.56435791368456 | epot = -11.6749784943528 | etot = -8.13378362510091 +7000 ekin = 1.01151727363105 | erot = 2.63034980765842 | epot = -11.7756507069156 | etot = -8.13378362562616 +8000 ekin = 1.04963768886898 | erot = 2.69159648304404 | epot = -11.8750177977506 | etot = -8.13378362583759 +9000 ekin = 1.08831406483925 | erot = 2.74768757650641 | epot = -11.9697852671577 | etot = -8.13378362581202 +10000 ekin = 1.12769894654433 | erot = 2.79881902231421 | epot = -12.0603015945015 | etot = -8.13378362564291 +11000 ekin = 1.16997706279097 | erot = 2.84539220453504 | epot = -12.1491528928087 | etot = -8.13378362548265 +12000 ekin = 1.21772825403564 | erot = 2.88753582693543 | epot = -12.2390477064186 | etot = -8.13378362544756 +13000 ekin = 1.27247277648631 | erot = 2.92478423931378 | epot = -12.3310406413901 | etot = -8.13378362558998 +14000 ekin = 1.33384628320074 | erot = 2.95599632290763 | epot = -12.423626232019 | etot = -8.13378362591067 +15000 ekin = 1.39936071611664 | erot = 2.97947113417333 | epot = -12.5126154766849 | etot = -8.13378362639496 +16000 ekin = 1.46443870928025 | erot = 2.99312358077431 | epot = -12.5913459174139 | etot = -8.13378362735934 +17000 ekin = 1.52113741921509 | erot = 2.99430260105838 | epot = -12.6492236482455 | etot = -8.13378362797204 +18000 ekin = 1.56143918576787 | erot = 2.98098620608846 | epot = -12.6762090203241 | etot = -8.13378362846779 +19000 ekin = 1.57873438318794 | erot = 2.9520667445456 | epot = -12.6645847564923 | etot = -8.13378362875874 +20000 ekin = 1.56841348053791 | erot = 2.9073514731296 | epot = -12.6095485824455 | etot = -8.133783628778 +21000 ekin = 1.52886464109308 | erot = 2.8476529136898 | epot = -12.5103011832754 | etot = -8.13378362849248 +22000 ekin = 1.46209217703489 | erot = 2.774783976472 | epot = -12.3706597813886 | etot = -8.13378362788177 +23000 ekin = 1.37376733102674 | erot = 2.69155728313727 | epot = -12.1991082412397 | etot = -8.13378362707572 +24000 ekin = 1.27262109890792 | erot = 2.60118350194755 | epot = -12.0075882269997 | etot = -8.13378362614425 +25000 ekin = 1.16926502294376 | erot = 2.50703692695188 | epot = -11.8100855751042 | etot = -8.13378362520854 +26000 ekin = 1.07471489945141 | erot = 2.4123584015281 | epot = -11.6208569253571 | etot = -8.13378362437762 +27000 ekin = 0.998982995755817 | erot = 2.31997753232672 | epot = -11.4527441518066 | etot = -8.13378362372404 +28000 ekin = 0.950065052892328 | erot = 2.23215621537583 | epot = -11.3160048915416 | etot = -8.13378362327344 +29000 ekin = 0.933483801722602 | erot = 2.1505610010297 | epot = -11.2178284257645 | etot = -8.13378362301223 +30000 ekin = 0.952335164336064 | erot = 2.07633501131217 | epot = -11.1624537985556 | etot = -8.13378362290736 +31000 ekin = 1.00761822011319 | erot = 2.01025995539428 | epot = -11.1516617984317 | etot = -8.13378362292422 +32000 ekin = 1.09859027316482 | erot = 1.95287201474925 | epot = -11.1852459109705 | etot = -8.13378362305645 +33000 ekin = 1.22296348257697 | erot = 1.90442653272436 | epot = -11.2611736386122 | etot = -8.13378362331083 +34000 ekin = 1.37683793249585 | erot = 1.86498336105423 | epot = -11.3756049172807 | etot = -8.13378362373066 +35000 ekin = 1.55422271443458 | erot = 1.83436013830184 | epot = -11.5223664771471 | etot = -8.13378362441064 +36000 ekin = 1.74589607048141 | erot = 1.81205442227457 | epot = -11.6917341182485 | etot = -8.13378362549247 +37000 ekin = 1.93777565280859 | erot = 1.79705197600543 | epot = -11.8686112558399 | etot = -8.13378362702585 +38000 ekin = 2.11051089015041 | erot = 1.78782890330229 | epot = -12.0321234221666 | etot = -8.13378362871388 +39000 ekin = 2.24321482588509 | erot = 1.78271510837226 | epot = -12.1597135641243 | etot = -8.1337836298669 +40000 ekin = 2.32146151921643 | erot = 1.7807328300512 | epot = -12.2359779791645 | etot = -8.13378362989691 +41000 ekin = 2.34386750101389 | erot = 1.78241563043109 | epot = -12.2600667603296 | etot = -8.1337836288846 +42000 ekin = 2.32118218527097 | erot = 1.78979050959073 | epot = -12.2447563223396 | etot = -8.13378362747785 +43000 ekin = 2.26309111555158 | erot = 1.8053926207647 | epot = -12.2022673943961 | etot = -8.13378365807986 +44000 ekin = 2.15856242114832 | erot = 1.84609032619604 | epot = -12.1384363880305 | etot = -8.13378364068615 +45000 ekin = 2.08936731003526 | erot = 1.88904724563039 | epot = -12.1121981822921 | etot = -8.1337836266264 +46000 ekin = 1.9964611597006 | erot = 1.93503982400428 | epot = -12.0652846104763 | etot = -8.13378362677143 +47000 ekin = 1.89712577412051 | erot = 1.98806984898587 | epot = -12.0189792501524 | etot = -8.133783627046 +48000 ekin = 1.79036864863103 | erot = 2.04496273496239 | epot = -11.9691150108766 | etot = -8.13378362728318 +49000 ekin = 1.67630116263937 | erot = 2.10216327906913 | epot = -11.9122480690703 | etot = -8.13378362736179 +50000 ekin = 1.55727015247065 | erot = 2.15637892895985 | epot = -11.8474327086501 | etot = -8.13378362721965 +51000 ekin = 1.43817433709145 | erot = 2.205140400327 | epot = -11.7770983642842 | etot = -8.13378362686579 +52000 ekin = 1.32596547232174 | erot = 2.24710946475012 | epot = -11.7068585634502 | etot = -8.13378362637838 +53000 ekin = 1.22848082922914 | erot = 2.28204759210385 | epot = -11.6443120472106 | etot = -8.13378362587756 +54000 ekin = 1.15295119316272 | erot = 2.31049933939892 | epot = -11.597234158045 | etot = -8.13378362548335 +55000 ekin = 1.10463170766329 | erot = 2.33334681406842 | epot = -11.5717621470128 | etot = -8.13378362528111 +56000 ekin = 1.08590799517335 | erot = 2.35139880092331 | epot = -11.5710904214035 | etot = -8.13378362530685 +57000 ekin = 1.09599893485501 | erot = 2.3651115445053 | epot = -11.5948941049136 | etot = -8.1337836255533 +58000 ekin = 1.13119803471016 | erot = 2.37445830578815 | epot = -11.6394399664722 | etot = -8.13378362597388 +59000 ekin = 1.18549837183919 | erot = 2.3789169186323 | epot = -11.6981989169901 | etot = -8.13378362651858 +60000 ekin = 1.25136230662772 | erot = 2.37755306615245 | epot = -11.7626989998985 | etot = -8.13378362711835 +61000 ekin = 1.32065657328813 | erot = 2.36917823379307 | epot = -11.8236184347912 | etot = -8.13378362771004 +62000 ekin = 1.38555350991079 | erot = 2.35258911579049 | epot = -11.8719262538939 | etot = -8.1337836281926 +63000 ekin = 1.43966787267658 | erot = 2.32682848519592 | epot = -11.9002799863548 | etot = -8.13378362848234 +64000 ekin = 1.4790950343818 | erot = 2.29144993715393 | epot = -11.9043286000689 | etot = -8.1337836285332 +65000 ekin = 1.502880497741 | erot = 2.2467096090511 | epot = -11.88337373515 | etot = -8.13378362835793 +66000 ekin = 1.51274507599024 | erot = 2.19359684182996 | epot = -11.8401255458509 | etot = -8.1337836280307 +67000 ekin = 1.51208659633021 | erot = 2.13371356874809 | epot = -11.7795837927184 | etot = -8.1337836276401 +68000 ekin = 1.50462166617951 | erot = 2.06904733139779 | epot = -11.7074526249092 | etot = -8.13378362733192 +69000 ekin = 1.49293889166158 | erot = 2.00167765430522 | epot = -11.6284001731036 | etot = -8.1337836271368 +70000 ekin = 1.47793621174641 | erot = 1.93361210060369 | epot = -11.5453319394055 | etot = -8.13378362705538 +71000 ekin = 1.45891349102845 | erot = 1.86670994694693 | epot = -11.4594070650146 | etot = -8.13378362703918 +72000 ekin = 1.43427842101622 | erot = 1.80270883809016 | epot = -11.3707708861215 | etot = -8.13378362701512 +73000 ekin = 1.40258583891026 | erot = 1.74331039193086 | epot = -11.279679857752 | etot = -8.13378362691089 +74000 ekin = 1.36359371155274 | erot = 1.69025647754912 | epot = -11.187633815782 | etot = -8.13378362668016 +75000 ekin = 1.31886252565205 | erot = 1.6453382071802 | epot = -11.0979843591715 | etot = -8.13378362633928 +76000 ekin = 1.27181692773745 | erot = 1.61030043593585 | epot = -11.0159009896012 | etot = -8.13378362592793 +77000 ekin = 1.22767338921998 | erot = 1.58670952555601 | epot = -10.9481665402833 | etot = -8.13378362550729 +78000 ekin = 1.1918742588197 | erot = 1.57555521121124 | epot = -10.9012130952115 | etot = -8.1337836251806 +79000 ekin = 1.16922470588821 | erot = 1.57716601534084 | epot = -10.880174346204 | etot = -8.13378362497499 +80000 ekin = 1.1635131219374 | erot = 1.59112852775413 | epot = -10.8884252746034 | etot = -8.1337836249119 +81000 ekin = 1.17709123428946 | erot = 1.61633850893092 | epot = -10.927213368212 | etot = -8.13378362499167 +82000 ekin = 1.21064005584029 | erot = 1.65118762576691 | epot = -10.9956113068161 | etot = -8.13378362520887 +83000 ekin = 1.26297331742736 | erot = 1.69382675572846 | epot = -11.0905836987108 | etot = -8.13378362555501 +84000 ekin = 1.33092648687662 | erot = 1.74243133123673 | epot = -11.2071414441142 | etot = -8.13378362600083 +85000 ekin = 1.40961218427365 | erot = 1.7954064033782 | epot = -11.3388022141303 | etot = -8.13378362647841 +86000 ekin = 1.49330005467923 | erot = 1.8515006441401 | epot = -11.478584325705 | etot = -8.13378362688569 +87000 ekin = 1.57653380716703 | erot = 1.90982169886827 | epot = -11.6201391333936 | etot = -8.13378362735832 +88000 ekin = 1.65416408678855 | erot = 1.96971725895485 | epot = -11.7576649732582 | etot = -8.13378362751478 +89000 ekin = 1.72360216634179 | erot = 2.03055934337534 | epot = -11.8879451373045 | etot = -8.13378362758735 +90000 ekin = 1.78500984589395 | erot = 2.09126219979607 | epot = -12.0100556734362 | etot = -8.13378362774619 +91000 ekin = 1.83789001415886 | erot = 2.15001837237363 | epot = -12.1216920145417 | etot = -8.1337836280092 +92000 ekin = 1.87517809322888 | erot = 2.20985483887525 | epot = -12.21881656028 | etot = -8.1337836281759 +93000 ekin = 1.90356384535089 | erot = 2.26204903047957 | epot = -12.2993965046574 | etot = -8.13378362882697 +94000 ekin = 1.9156664167305 | erot = 2.30892488078276 | epot = -12.3583749263607 | etot = -8.13378362884746 +95000 ekin = 1.91095769384008 | erot = 2.34997522030004 | epot = -12.3947165431006 | etot = -8.1337836289605 +96000 ekin = 1.889484024989 | erot = 2.38411475951065 | epot = -12.4073824132802 | etot = -8.1337836287806 +97000 ekin = 1.85343811133898 | erot = 2.41133046292227 | epot = -12.3985522027162 | etot = -8.13378362845492 +98000 ekin = 1.80684275230277 | erot = 2.43203206054831 | epot = -12.372658440891 | etot = -8.13378362803991 +99000 ekin = 1.75478641123179 | erot = 2.44692977736848 | epot = -12.3354998162067 | etot = -8.13378362760647 +100000 ekin = 1.69590911435708 | erot = 2.45386958409534 | epot = -12.2835623848859 | etot = -8.1337836864335 +101000 ekin = 1.68113249375231 | erot = 2.36572534112462 | epot = -12.1806414642138 | etot = -8.13378362933684 +102000 ekin = 1.7267856590017 | erot = 2.35051337712505 | epot = -12.2110826965905 | etot = -8.13378366046373 +103000 ekin = 1.68338599487708 | erot = 2.35411811039611 | epot = -12.1712877656948 | etot = -8.13378366042166 +104000 ekin = 1.64323586412858 | erot = 2.35701648102726 | epot = -12.134036005652 | etot = -8.13378366049613 +105000 ekin = 1.60584113472061 | erot = 2.35932964102255 | epot = -12.0989544363532 | etot = -8.13378366061001 +106000 ekin = 1.57044138011816 | erot = 2.3609277694323 | epot = -12.0651528102264 | etot = -8.13378366067597 +107000 ekin = 1.53705400250982 | erot = 2.36166253248201 | epot = -12.0325001956582 | etot = -8.13378366066635 +108000 ekin = 1.50696391591135 | erot = 2.361285573492 | epot = -12.0020331499847 | etot = -8.13378366058131 +109000 ekin = 1.48244426546665 | erot = 2.35938088271005 | epot = -11.9756088087053 | etot = -8.13378366052861 +110000 ekin = 1.46539913148082 | erot = 2.3553068314616 | epot = -11.9544896235797 | etot = -8.13378366063725 +111000 ekin = 1.45548748017621 | erot = 2.34818065606092 | epot = -11.9374517972409 | etot = -8.13378366100376 +112000 ekin = 1.44872729612956 | erot = 2.33695548266951 | epot = -11.9194664403753 | etot = -8.13378366157622 +113000 ekin = 1.438054955865 | erot = 2.320686955094 | epot = -11.8925255730877 | etot = -8.13378366212873 +114000 ekin = 1.41640788690883 | erot = 2.29883886662114 | epot = -11.8490304158911 | etot = -8.13378366236113 +115000 ekin = 1.38063781822087 | erot = 2.27153218573304 | epot = -11.7859536655161 | etot = -8.13378366156219 +116000 ekin = 1.33630540308419 | erot = 2.23942220246129 | epot = -11.7095112666477 | etot = -8.13378366110223 +117000 ekin = 1.29001229198315 | erot = 2.20380811829907 | epot = -11.6276040708686 | etot = -8.13378366058633 +118000 ekin = 1.24711548834727 | erot = 2.16635124019904 | epot = -11.5472503887779 | etot = -8.13378366023156 +119000 ekin = 1.21073685469435 | erot = 2.12872161390266 | epot = -11.4732421286715 | etot = -8.13378366007448 +120000 ekin = 1.18115748419452 | erot = 2.09256534610069 | epot = -11.4075064903304 | etot = -8.13378366003518 +121000 ekin = 1.15688642101106 | erot = 2.05947511288399 | epot = -11.3501451939313 | etot = -8.13378366003622 +122000 ekin = 1.13593168276773 | erot = 2.03084061403908 | epot = -11.3005559568655 | etot = -8.13378366005868 +123000 ekin = 1.11638811965945 | erot = 2.00761097209064 | epot = -11.2577827519202 | etot = -8.13378366017012 +124000 ekin = 1.09616325371745 | erot = 1.99019695902077 | epot = -11.2201438730114 | etot = -8.13378366027323 +125000 ekin = 1.07358508996133 | erot = 1.97820026039369 | epot = -11.1855690107828 | etot = -8.13378366042783 +126000 ekin = 1.047121989785 | erot = 1.97030937007241 | epot = -11.1512150205173 | etot = -8.13378366065987 +127000 ekin = 1.0156035955053 | erot = 1.96476336054352 | epot = -11.1141506168024 | etot = -8.1337836607536 +128000 ekin = 0.97928184665228 | erot = 1.95990906194963 | epot = -11.0729745693073 | etot = -8.13378366070535 +129000 ekin = 0.940294043229882 | erot = 1.95428772921566 | epot = -11.0283654329011 | etot = -8.13378366045551 +130000 ekin = 0.902735823607268 | erot = 1.94710047764773 | epot = -10.983619961355 | etot = -8.13378366010001 +131000 ekin = 0.872329759139703 | erot = 1.93820575526838 | epot = -10.9443191739569 | etot = -8.13378365954882 +132000 ekin = 0.855045600562256 | erot = 1.92803271303694 | epot = -10.9168619728694 | etot = -8.13378365927017 +133000 ekin = 0.85477556282256 | erot = 1.91694878880971 | epot = -10.9055080107084 | etot = -8.13378365907613 +134000 ekin = 0.873981086378922 | erot = 1.90549522489457 | epot = -10.9132599702531 | etot = -8.13378365897964 +135000 ekin = 0.913690181741819 | erot = 1.89429118508522 | epot = -10.9417650257941 | etot = -8.13378365896708 +136000 ekin = 0.973734451665589 | erot = 1.88395321784242 | epot = -10.9914713285353 | etot = -8.13378365902725 +137000 ekin = 1.05255313135938 | erot = 1.87488800080373 | epot = -11.0612247920055 | etot = -8.13378365984243 +138000 ekin = 1.1443524994853 | erot = 1.8662689721205 | epot = -11.1444051316852 | etot = -8.13378366007936 +139000 ekin = 1.24448357091331 | erot = 1.85821435006753 | epot = -11.2364815813234 | etot = -8.13378366034253 +140000 ekin = 1.34860347563745 | erot = 1.85113522079119 | epot = -11.333522357093 | etot = -8.1337836606644 +141000 ekin = 1.45162669266307 | erot = 1.84534635451924 | epot = -11.430756708267 | etot = -8.13378366108469 +142000 ekin = 1.54663919844505 | erot = 1.84103156950907 | epot = -11.521454429749 | etot = -8.13378366179486 +143000 ekin = 1.6247011023941 | erot = 1.83813053702613 | epot = -11.5966153018863 | etot = -8.13378366246606 +144000 ekin = 1.67710589256285 | erot = 1.83622813336416 | epot = -11.6471176890259 | etot = -8.13378366309886 +145000 ekin = 1.69650852159039 | erot = 1.83477115527459 | epot = -11.6650633403347 | etot = -8.13378366346972 +146000 ekin = 1.67998250270633 | erot = 1.8333430641869 | epot = -11.6471092301922 | etot = -8.13378366329893 +147000 ekin = 1.63255928725478 | erot = 1.83204496823007 | epot = -11.598387917878 | etot = -8.13378366239317 +148000 ekin = 1.56926257377408 | erot = 1.83182914755799 | epot = -11.534875382188 | etot = -8.1337836608559 +149000 ekin = 1.51300824977688 | erot = 1.83452727994329 | epot = -11.4813191889249 | etot = -8.13378365920474 +150000 ekin = 1.48724963784664 | erot = 1.84235837448576 | epot = -11.4633916705171 | etot = -8.13378365818466 +151000 ekin = 1.50619323822939 | erot = 1.85697474829977 | epot = -11.4969516448352 | etot = -8.13378365830607 +152000 ekin = 1.56855992602549 | erot = 1.87847282638512 | epot = -11.5808164119011 | etot = -8.13378365949048 +153000 ekin = 1.65914489646567 | erot = 1.90493735115929 | epot = -11.6978659087714 | etot = -8.13378366114644 +154000 ekin = 1.75680978950735 | erot = 1.93282846213573 | epot = -11.8234219142215 | etot = -8.13378366257846 +155000 ekin = 1.84344901658437 | erot = 1.95802697046849 | epot = -11.9352596504333 | etot = -8.1337836633804 +156000 ekin = 1.90893795388443 | erot = 1.97697594926079 | epot = -12.0196975667215 | etot = -8.13378366357624 +157000 ekin = 1.95061494385932 | erot = 1.98738512433505 | epot = -12.0717837316313 | etot = -8.13378366343689 +158000 ekin = 1.96976178337731 | erot = 1.98837447181476 | epot = -12.0919199183612 | etot = -8.13378366316915 +159000 ekin = 1.96892634677255 | erot = 1.98033790354811 | epot = -12.0830479131018 | etot = -8.13378366278114 +160000 ekin = 1.95167601805979 | erot = 1.96478101829951 | epot = -12.050240698581 | etot = -8.13378366222171 +161000 ekin = 1.92323849263822 | erot = 1.94408396543486 | epot = -12.001106119617 | etot = -8.13378366154392 +162000 ekin = 1.89012785139944 | erot = 1.92106669306913 | epot = -11.94497820536 | etot = -8.13378366089138 +163000 ekin = 1.85873206626408 | erot = 1.89844726529886 | epot = -11.8909629919524 | etot = -8.13378366038947 +164000 ekin = 1.83396756863979 | erot = 1.87841814938175 | epot = -11.8461693781077 | etot = -8.13378366008619 +165000 ekin = 1.81873657814123 | erot = 1.86247026312239 | epot = -11.8149905012202 | etot = -8.1337836599566 +166000 ekin = 1.81415764355357 | erot = 1.85144128795245 | epot = -11.7993825914515 | etot = -8.13378365994553 +167000 ekin = 1.82014338462852 | erot = 1.84569577974681 | epot = -11.7996228243664 | etot = -8.13378365999109 +168000 ekin = 1.83604973591366 | erot = 1.8453491867352 | epot = -11.8151825826933 | etot = -8.13378366004445 +169000 ekin = 1.86118807804061 | erot = 1.850477664299 | epot = -11.8454494024155 | etot = -8.13378366007584 +170000 ekin = 1.89508209492149 | erot = 1.86127600745022 | epot = -11.8901417624555 | etot = -8.13378366008374 +171000 ekin = 1.93739070093832 | erot = 1.8781392722114 | epot = -11.9493136332464 | etot = -8.13378366009671 +172000 ekin = 1.98746465492716 | erot = 1.90165699566161 | epot = -12.0229053107602 | etot = -8.13378366017142 +173000 ekin = 2.04358732260738 | erot = 1.93252470914456 | epot = -12.1098956921178 | etot = -8.13378366036586 +174000 ekin = 2.10212586880685 | erot = 1.97139111366116 | epot = -12.2073006432559 | etot = -8.13378366078787 +175000 ekin = 2.15653164019895 | erot = 2.01868623997428 | epot = -12.3090015416374 | etot = -8.13378366146419 +176000 ekin = 2.19700590631297 | erot = 2.07444517694537 | epot = -12.4052347456343 | etot = -8.13378366237597 +177000 ekin = 2.21275117726728 | erot = 2.13809655452259 | epot = -12.4846313951105 | etot = -8.13378366332058 +178000 ekin = 2.191030841378 | erot = 2.2084963736183 | epot = -12.5333108794519 | etot = -8.1337836644556 +179000 ekin = 2.05002958755708 | erot = 2.27647492405861 | epot = -12.4602881626275 | etot = -8.13378365101178 +180000 ekin = 2.00100366281088 | erot = 2.36086155180537 | epot = -12.4956488860898 | etot = -8.13378367147353 +181000 ekin = 1.82885344502827 | erot = 2.44444025932694 | epot = -12.4070773745335 | etot = -8.13378367017832 +182000 ekin = 1.62724610560602 | erot = 2.53221325513864 | epot = -12.2932430288216 | etot = -8.13378366807689 +183000 ekin = 1.42880501135674 | erot = 2.6254005853434 | epot = -12.1879892625417 | etot = -8.1337836658416 +184000 ekin = 1.26714962832119 | erot = 2.72561981850436 | epot = -12.1265531111179 | etot = -8.13378366429233 +185000 ekin = 1.16606552757954 | erot = 2.83366450732251 | epot = -12.1335136988418 | etot = -8.1337836639398 +186000 ekin = 1.13327188784872 | erot = 2.94811459460534 | epot = -12.2151701472112 | etot = -8.13378366475712 +187000 ekin = 1.16127663962544 | erot = 3.06454091657718 | epot = -12.3596012225469 | etot = -8.13378366634433 +188000 ekin = 1.23275799228605 | erot = 3.17578119614176 | epot = -12.5423228566622 | etot = -8.13378366823443 +189000 ekin = 1.32637276316036 | erot = 3.27316596760519 | epot = -12.733322400823 | etot = -8.1337836700575 +190000 ekin = 1.42100795808774 | erot = 3.34817980173636 | epot = -12.9029714313697 | etot = -8.13378367154559 +191000 ekin = 1.49794111549818 | erot = 3.39410379075351 | epot = -13.0258285788614 | etot = -8.13378367260974 +192000 ekin = 1.54262156679641 | erot = 3.40720165429243 | epot = -13.0836068940667 | etot = -8.13378367297783 +193000 ekin = 1.54797240883498 | erot = 3.38715231466168 | epot = -13.0689083961198 | etot = -8.13378367262315 +194000 ekin = 1.51467582661462 | erot = 3.33705387754773 | epot = -12.9855133757567 | etot = -8.13378367159431 +195000 ekin = 1.45101621748256 | erot = 3.26269312885266 | epot = -12.8474930164477 | etot = -8.13378367011248 +196000 ekin = 1.37083042970796 | erot = 3.17132041678952 | epot = -12.6759345150014 | etot = -8.13378366850388 +197000 ekin = 1.29009120536748 | erot = 3.07036265935845 | epot = -12.4942375317758 | etot = -8.13378366704992 +198000 ekin = 1.22364196643987 | erot = 2.96652382644046 | epot = -12.3239494587839 | etot = -8.13378366590357 +199000 ekin = 1.18307710083285 | erot = 2.86542144217805 | epot = -12.1822822081308 | etot = -8.13378366511989 +200000 ekin = 1.17564340951956 | erot = 2.7715869837879 | epot = -12.0810140580308 | etot = -8.13378366472336 +201000 ekin = 1.2035961939178 | erot = 2.68856918537222 | epot = -12.0259490440303 | etot = -8.13378366474028 +202000 ekin = 1.26374726413821 | erot = 2.61894189740096 | epot = -12.0164728267172 | etot = -8.13378366517806 +203000 ekin = 1.3475159756314 | erot = 2.56419616426486 | epot = -12.0454958058714 | etot = -8.13378366597512 +204000 ekin = 1.44203337890014 | erot = 2.52468734318962 | epot = -12.1005043890649 | etot = -8.13378366697511 +205000 ekin = 1.53246038205354 | erot = 2.49972903140538 | epot = -12.1659730814069 | etot = -8.13378366794802 +206000 ekin = 1.60510558525656 | erot = 2.487934252803 | epot = -12.226823506722 | etot = -8.13378366866242 +207000 ekin = 1.65039556723136 | erot = 2.48771410987755 | epot = -12.2718933460771 | etot = -8.13378366896824 +208000 ekin = 1.66471924263828 | erot = 2.49772662877211 | epot = -12.296229540258 | etot = -8.13378366884764 +209000 ekin = 1.65060780281931 | erot = 2.51706178773899 | epot = -12.3014532589738 | etot = -8.1337836684155 +210000 ekin = 1.61529613530101 | erot = 2.54506818372113 | epot = -12.294147986902 | etot = -8.13378366787983 +211000 ekin = 1.56815998339903 | erot = 2.58088870847291 | epot = -12.2828323593491 | etot = -8.13378366747717 +212000 ekin = 1.51779769211944 | erot = 2.62289115840009 | epot = -12.2744725179132 | etot = -8.13378366739367 +213000 ekin = 1.46970697786409 | erot = 2.66822787294334 | epot = -12.2717185184986 | etot = -8.13378366769122 +214000 ekin = 1.42551121611952 | erot = 2.71271314915572 | epot = -12.2720080334465 | etot = -8.13378366817127 +215000 ekin = 1.38449526701797 | erot = 2.75113858809842 | epot = -12.2694175238339 | etot = -8.13378366871755 +216000 ekin = 1.3461145051069 | erot = 2.77818905444625 | epot = -12.2580872284516 | etot = -8.13378366889847 +217000 ekin = 1.31348152811954 | erot = 2.78964053187663 | epot = -12.2369057285552 | etot = -8.13378366855904 +218000 ekin = 1.29458639919478 | erot = 2.7831914510914 | epot = -12.2115615182393 | etot = -8.13378366795308 +219000 ekin = 1.29978448123104 | erot = 2.7578586549423 | epot = -12.1914268036072 | etot = -8.1337836674339 +220000 ekin = 1.33694784981731 | erot = 2.71363634301963 | epot = -12.1843678601774 | etot = -8.13378366734043 +221000 ekin = 1.40745643921055 | erot = 2.65092088134267 | epot = -12.1921609882709 | etot = -8.13378366771773 +222000 ekin = 1.50572252625935 | erot = 2.57029476952289 | epot = -12.2098009641033 | etot = -8.13378366832109 +223000 ekin = 1.62210843375735 | erot = 2.47289007334103 | epot = -12.2287821759278 | etot = -8.13378366882941 +224000 ekin = 1.746793930229 | erot = 2.36097135919342 | epot = -12.2415489584551 | etot = -8.13378366903269 +225000 ekin = 1.87205636329951 | erot = 2.23842454190523 | epot = -12.2442645742132 | etot = -8.13378366900846 +226000 ekin = 1.99134598106693 | erot = 2.11064622098412 | epot = -12.2357758711294 | etot = -8.13378366907832 +227000 ekin = 2.09586639151715 | erot = 1.98364704051183 | epot = -12.2132971015584 | etot = -8.13378366952941 +228000 ekin = 2.17197666667475 | erot = 1.86293503717791 | epot = -12.1686953741916 | etot = -8.13378367033897 +229000 ekin = 2.20263173192667 | erot = 1.75265294154725 | epot = -12.0890683445911 | etot = -8.13378367111716 +230000 ekin = 2.17321554606937 | erot = 1.65532359970871 | epot = -11.9623228171299 | etot = -8.13378367135177 +231000 ekin = 2.07854920573232 | erot = 1.57213281486727 | epot = -11.7844656913365 | etot = -8.13378367073688 +232000 ekin = 1.9267119502196 | erot = 1.50340464294852 | epot = -11.5639002625325 | etot = -8.13378366936441 +233000 ekin = 1.73729705956053 | erot = 1.44896834770272 | epot = -11.3200490749324 | etot = -8.13378366766914 +234000 ekin = 1.53556953354802 | erot = 1.40834045937527 | epot = -11.0776936590032 | etot = -8.13378366607992 +235000 ekin = 1.34558700580155 | erot = 1.38078818073916 | epot = -10.8601588514749 | etot = -8.13378366493417 +236000 ekin = 1.18525206422596 | erot = 1.3657026321041 | epot = -10.6847383605466 | etot = -8.1337836642165 +237000 ekin = 1.06637029724341 | erot = 1.36251012102854 | epot = -10.5626640820866 | etot = -8.13378366381463 +238000 ekin = 0.995491212021019 | erot = 1.37070429771416 | epot = -10.4999791733993 | etot = -8.13378366366416 +239000 ekin = 0.975031518631579 | erot = 1.3897138412691 | epot = -10.4985290236698 | etot = -8.1337836637691 +240000 ekin = 1.003524239047 | erot = 1.41866034024255 | epot = -10.5559682434628 | etot = -8.13378366417323 +241000 ekin = 1.07556704774179 | erot = 1.45612900246831 | epot = -10.6654797151277 | etot = -8.13378366491761 +242000 ekin = 1.18122375067269 | erot = 1.49994629855486 | epot = -10.8149537152521 | etot = -8.13378366602455 +243000 ekin = 1.30634294707391 | erot = 1.5470333102007 | epot = -10.9871599246153 | etot = -8.13378366734069 +244000 ekin = 1.43466609576103 | erot = 1.59374373480216 | epot = -11.1621934990183 | etot = -8.1337836684551 +245000 ekin = 1.55091944171202 | erot = 1.63606515904626 | epot = -11.3207682704719 | etot = -8.13378366971362 +246000 ekin = 1.63963426714548 | erot = 1.67091688012705 | epot = -11.4443348179091 | etot = -8.13378367063655 +247000 ekin = 1.68912292676081 | erot = 1.69643192578571 | epot = -11.5193385235861 | etot = -8.1337836710396 +248000 ekin = 1.6941862336649 | erot = 1.7122329815499 | epot = -11.5402028860517 | etot = -8.13378367083691 +249000 ekin = 1.65708464249985 | erot = 1.71943097162587 | epot = -11.5102992843203 | etot = -8.13378367019458 +250000 ekin = 1.5863986468533 | erot = 1.72015982289358 | epot = -11.4403421388607 | etot = -8.13378366911384 +251000 ekin = 1.49555936407786 | erot = 1.71716072440045 | epot = -11.3465037564426 | etot = -8.13378366796434 +252000 ekin = 1.39930346630862 | erot = 1.71298107622629 | epot = -11.2460682095268 | etot = -8.13378366699192 +253000 ekin = 1.31034898359547 | erot = 1.70949093459515 | epot = -11.1536235845413 | etot = -8.13378366635073 +254000 ekin = 1.23716194123368 | erot = 1.70776552340092 | epot = -11.0787111307331 | etot = -8.13378366609854 +255000 ekin = 1.18305733845311 | erot = 1.70821467485061 | epot = -11.025055679451 | etot = -8.13378366614725 +256000 ekin = 1.14729363432842 | erot = 1.7106327515816 | epot = -10.9917100522917 | etot = -8.13378366638171 +257000 ekin = 1.12650460108729 | erot = 1.71454195552779 | epot = -10.974830223265 | etot = -8.13378366664996 +258000 ekin = 1.1166971591796 | erot = 1.71938873503289 | epot = -10.9698695610665 | etot = -8.13378366685405 +259000 ekin = 1.11461746403917 | erot = 1.72463904931066 | epot = -10.9730401803372 | etot = -8.13378366698733 +260000 ekin = 1.11796213299311 | erot = 1.72976096813936 | epot = -10.9815067682349 | etot = -8.13378366710241 +261000 ekin = 1.12495929560805 | erot = 1.73429797646796 | epot = -10.9930409392091 | etot = -8.13378366713307 +262000 ekin = 1.13415334886796 | erot = 1.73799782227173 | epot = -11.0059348383754 | etot = -8.13378366723574 +263000 ekin = 1.1441924865775 | erot = 1.74014341283954 | epot = -11.0181195666639 | etot = -8.13378366724682 +264000 ekin = 1.15486713033016 | erot = 1.74014049676713 | epot = -11.0287912942162 | etot = -8.13378366711894 +265000 ekin = 1.16757148072387 | erot = 1.73774643956152 | epot = -11.0391015871619 | etot = -8.13378366687652 +266000 ekin = 1.18492523334604 | erot = 1.73313774545366 | epot = -11.0518466453998 | etot = -8.13378366660006 +267000 ekin = 1.20976553808602 | erot = 1.7268208539035 | epot = -11.0703700583702 | etot = -8.13378366638072 +268000 ekin = 1.24403111905679 | erot = 1.71946869065397 | epot = -11.0972834759949 | etot = -8.13378366628417 +269000 ekin = 1.28796807043007 | erot = 1.71176934564011 | epot = -11.1335210824064 | etot = -8.13378366633624 +270000 ekin = 1.33984072253264 | erot = 1.70434119615532 | epot = -11.1779655852108 | etot = -8.13378366652286 +271000 ekin = 1.39615730896038 | erot = 1.69774776464757 | epot = -11.2276887403839 | etot = -8.13378366677592 +272000 ekin = 1.45234426470337 | erot = 1.69276715684432 | epot = -11.2788950886215 | etot = -8.13378366707379 +273000 ekin = 1.50368133069646 | erot = 1.68992546991196 | epot = -11.3273904679228 | etot = -8.13378366731438 +274000 ekin = 1.54639996325526 | erot = 1.68983337628827 | epot = -11.3700170069557 | etot = -8.13378366741213 +275000 ekin = 1.57877490148631 | erot = 1.69332235277275 | epot = -11.4058809215907 | etot = -8.13378366733162 +276000 ekin = 1.60168052283226 | erot = 1.70138855155399 | epot = -11.436852741484 | etot = -8.13378366709777 +277000 ekin = 1.61832490282934 | erot = 1.71502642603181 | epot = -11.4671349956638 | etot = -8.13378366680269 +278000 ekin = 1.63311060675181 | erot = 1.73495415768007 | epot = -11.5018484310108 | etot = -8.13378366657894 +279000 ekin = 1.64995273994837 | erot = 1.76130541527865 | epot = -11.5450418217717 | etot = -8.1337836665447 +280000 ekin = 1.67073877093407 | erot = 1.79339849893171 | epot = -11.5979209366107 | etot = -8.13378366674486 +281000 ekin = 1.69438407985006 | erot = 1.82970064438533 | epot = -11.6578683914565 | etot = -8.13378366722115 +282000 ekin = 1.71376506080862 | erot = 1.86795891950281 | epot = -11.7155076481303 | etot = -8.13378366781888 +283000 ekin = 1.72224450525371 | erot = 1.9052906854816 | epot = -11.7613188590757 | etot = -8.13378366834034 +284000 ekin = 1.71505262177341 | erot = 1.93881515489551 | epot = -11.7876514453545 | etot = -8.13378366868558 +285000 ekin = 1.68954869056625 | erot = 1.96608819497539 | epot = -11.7894205543634 | etot = -8.13378366882172 +286000 ekin = 1.64555137747819 | erot = 1.98537597121294 | epot = -11.7647110174642 | etot = -8.13378366877303 +287000 ekin = 1.58495470813229 | erot = 1.99578989882443 | epot = -11.7145282755479 | etot = -8.13378366859116 +288000 ekin = 1.51101761585578 | erot = 1.9972977679279 | epot = -11.6420990521131 | etot = -8.13378366832946 +289000 ekin = 1.42766231980942 | erot = 1.99063899576434 | epot = -11.5520849836069 | etot = -8.1337836680331 +290000 ekin = 1.33894501486192 | erot = 1.9771675899912 | epot = -11.4498962725844 | etot = -8.13378366773129 +291000 ekin = 1.24881721188018 | erot = 1.95864649302945 | epot = -11.3412473723313 | etot = -8.13378366742167 +292000 ekin = 1.16137515575687 | erot = 1.93702958191697 | epot = -11.2321884047288 | etot = -8.13378366705499 +293000 ekin = 1.08169833470763 | erot = 1.91427738455186 | epot = -11.1297593858162 | etot = -8.13378366655672 +294000 ekin = 1.01689863826406 | erot = 1.8922324358106 | epot = -11.0429147399714 | etot = -8.13378366589676 +295000 ekin = 0.976377352950502 | erot = 1.8725332495628 | epot = -10.9826942676913 | etot = -8.13378366517798 +296000 ekin = 0.970182395979119 | erot = 1.85650679550227 | epot = -10.9604728561376 | etot = -8.13378366465623 +297000 ekin = 1.00537151817025 | erot = 1.84499118418531 | epot = -10.9841463669809 | etot = -8.13378366462529 +298000 ekin = 1.08200534146773 | erot = 1.8381241771558 | epot = -11.0539131838573 | etot = -8.13378366523378 +299000 ekin = 1.19125189129751 | erot = 1.83519410294181 | epot = -11.1602296606154 | etot = -8.13378366637606 +300000 ekin = 1.31698721061293 | erot = 1.83465168975374 | epot = -11.2854225681136 | etot = -8.13378366774693 +301000 ekin = 1.44008784809228 | erot = 1.83433803115513 | epot = -11.4082095482398 | etot = -8.13378366899243 +302000 ekin = 1.54329548540188 | erot = 1.8319000019686 | epot = -11.5089791572097 | etot = -8.13378366983918 +303000 ekin = 1.61484992407185 | erot = 1.82529439832924 | epot = -11.5739279925551 | etot = -8.13378367015401 +304000 ekin = 1.65011047810347 | erot = 1.81324433416857 | epot = -11.5971384822046 | etot = -8.13378366993254 +305000 ekin = 1.65140814366672 | erot = 1.79549497030458 | epot = -11.5806867832613 | etot = -8.13378366929 +306000 ekin = 1.62643416627335 | erot = 1.77280218914075 | epot = -11.5330200238232 | etot = -8.13378366840907 +307000 ekin = 1.58577500467154 | erot = 1.7466850070844 | epot = -11.4662436792504 | etot = -8.1337836674945 +308000 ekin = 1.54030424866655 | erot = 1.71903801624886 | epot = -11.3931259316301 | etot = -8.13378366671474 +309000 ekin = 1.4990009105044 | erot = 1.69173690592116 | epot = -11.3245214826142 | etot = -8.13378366618868 +310000 ekin = 1.46747597212362 | erot = 1.66636932779771 | epot = -11.2676289658628 | etot = -8.13378366594147 +311000 ekin = 1.44771419446033 | erot = 1.64410448876994 | epot = -11.2256023491826 | etot = -8.13378366595238 +312000 ekin = 1.4383914186309 | erot = 1.62568199896361 | epot = -11.1978570837367 | etot = -8.13378366614219 +313000 ekin = 1.43594352564835 | erot = 1.61150443049618 | epot = -11.1812316225544 | etot = -8.1337836664099 +314000 ekin = 1.43595255616958 | erot = 1.60177116104875 | epot = -11.1715073838745 | etot = -8.13378366665619 +315000 ekin = 1.43500742740479 | erot = 1.59648896098924 | epot = -11.1652800551023 | etot = -8.13378366670831 +316000 ekin = 1.43108473245268 | erot = 1.5956580439379 | epot = -11.1605264431142 | etot = -8.13378366672358 +317000 ekin = 1.42390336283526 | erot = 1.59957952106317 | epot = -11.1572665504279 | etot = -8.13378366652945 +318000 ekin = 1.41631295378262 | erot = 1.60866819207214 | epot = -11.158764812016 | etot = -8.1337836661612 +319000 ekin = 1.41381426232535 | erot = 1.62334142232245 | epot = -11.1709393503702 | etot = -8.13378366572238 +320000 ekin = 1.42315030251777 | erot = 1.64384116840196 | epot = -11.2007751362838 | etot = -8.13378366536404 +321000 ekin = 1.45024845493823 | erot = 1.67003325939981 | epot = -11.2540653795749 | etot = -8.13378366523685 +322000 ekin = 1.49815500536655 | erot = 1.70123818171226 | epot = -11.3331768525206 | etot = -8.13378366544176 +323000 ekin = 1.56569352501989 | erot = 1.73609284126389 | epot = -11.4355700323001 | etot = -8.13378366601634 +324000 ekin = 1.64679224021427 | erot = 1.77264010659823 | epot = -11.553216013806 | etot = -8.13378366699349 +325000 ekin = 1.73163775631264 | erot = 1.80818795205361 | epot = -11.6736093764089 | etot = -8.13378366804261 +326000 ekin = 1.80750329208696 | erot = 1.8398074929546 | epot = -11.7810944543884 | etot = -8.13378366934687 +327000 ekin = 1.85797659457013 | erot = 1.86537346541894 | epot = -11.8571337303148 | etot = -8.13378367032571 +328000 ekin = 1.87027520749331 | erot = 1.88392315073132 | epot = -11.8879820288833 | etot = -8.13378367065868 +329000 ekin = 1.83949589055174 | erot = 1.89597309718727 | epot = -11.869252657917 | etot = -8.13378367017803 +330000 ekin = 1.77117100869305 | erot = 1.90323589019341 | epot = -11.8081905678819 | etot = -8.13378366899542 +331000 ekin = 1.68023517873615 | erot = 1.90771959425362 | epot = -11.7217384405342 | etot = -8.13378366754447 +332000 ekin = 1.58599656571697 | erot = 1.91066851347039 | epot = -11.630448745537 | etot = -8.13378366634961 +333000 ekin = 1.50566649891836 | erot = 1.91203797343616 | epot = -11.5514881380525 | etot = -8.13378366569794 +334000 ekin = 1.44997196059215 | erot = 1.91073772769808 | epot = -11.4944933538505 | etot = -8.13378366556023 +335000 ekin = 1.42175053141052 | erot = 1.90515605628881 | epot = -11.4606902539328 | etot = -8.13378366623347 +336000 ekin = 1.4166253105865 | erot = 1.89330033651205 | epot = -11.443709313723 | etot = -8.13378366662444 +337000 ekin = 1.42902342420092 | erot = 1.87459660541265 | epot = -11.43740369656 | etot = -8.13378366694648 +338000 ekin = 1.45347553474253 | erot = 1.84924982278892 | epot = -11.4365090247033 | etot = -8.13378366717183 +339000 ekin = 1.48532648332336 | erot = 1.81789825388445 | epot = -11.4370084045411 | etot = -8.13378366733326 +340000 ekin = 1.52068113212542 | erot = 1.78131054290141 | epot = -11.4357753425007 | etot = -8.13378366747385 +341000 ekin = 1.5560607012887 | erot = 1.74019406298323 | epot = -11.4300384318859 | etot = -8.13378366761399 +342000 ekin = 1.58819693536409 | erot = 1.69515176482787 | epot = -11.4171323679319 | etot = -8.13378366773989 +343000 ekin = 1.61415529814685 | erot = 1.64675903935067 | epot = -11.3946980053118 | etot = -8.13378366781423 +344000 ekin = 1.63171879307236 | erot = 1.59569319794419 | epot = -11.3611956588172 | etot = -8.13378366780061 +345000 ekin = 1.63976605961489 | erot = 1.5428270420927 | epot = -11.3163767694021 | etot = -8.13378366769448 +346000 ekin = 1.63837200138302 | erot = 1.48918714017029 | epot = -11.2613428090738 | etot = -8.13378366752046 +347000 ekin = 1.62852754177388 | erot = 1.4358735156518 | epot = -11.1981847247562 | etot = -8.13378366733053 +348000 ekin = 1.61158889283549 | erot = 1.38392546940706 | epot = -11.1292980294148 | etot = -8.13378366717223 +349000 ekin = 1.58873557439393 | erot = 1.33422850520796 | epot = -11.0567477466751 | etot = -8.13378366707319 +350000 ekin = 1.56064786721289 | erot = 1.28749851960141 | epot = -10.981930053846 | etot = -8.13378366703173 +351000 ekin = 1.52754191191144 | erot = 1.24434620359675 | epot = -10.9056717825216 | etot = -8.1337836670134 +352000 ekin = 1.48960299203704 | erot = 1.20538641998308 | epot = -10.8287730789798 | etot = -8.13378366695972 +353000 ekin = 1.44778264502695 | erot = 1.17134399709371 | epot = -10.752910308908 | etot = -8.13378366678732 +354000 ekin = 1.4053310095306 | erot = 1.14324844922782 | epot = -10.682363125244 | etot = -8.13378366648559 +355000 ekin = 1.36869095863183 | erot = 1.12250242069477 | epot = -10.6249770453809 | etot = -8.13378366605434 +356000 ekin = 1.34490175995297 | erot = 1.10992990778302 | epot = -10.5886153331823 | etot = -8.13378366544635 +357000 ekin = 1.34315796275824 | erot = 1.10621719879765 | epot = -10.5831588263819 | etot = -8.13378366482602 +358000 ekin = 1.37283801207744 | erot = 1.11171347587857 | epot = -10.6183351524118 | etot = -8.13378366445576 +359000 ekin = 1.43996759058201 | erot = 1.12612871057513 | epot = -10.6998799657442 | etot = -8.13378366458706 +360000 ekin = 1.5438844591394 | erot = 1.14830381564191 | epot = -10.825971940099 | etot = -8.13378366531768 +361000 ekin = 1.67586531509034 | erot = 1.17618905419233 | epot = -10.9858380358531 | etot = -8.13378366657042 +362000 ekin = 1.82005627455383 | erot = 1.20703160753447 | epot = -11.1608715500439 | etot = -8.13378366795558 +363000 ekin = 1.95850583937149 | erot = 1.23798141777832 | epot = -11.3302709261636 | etot = -8.13378366901377 +364000 ekin = 2.0758001766431 | erot = 1.26672677095262 | epot = -11.4763106177177 | etot = -8.13378367012194 +365000 ekin = 2.15891662517416 | erot = 1.29173621495748 | epot = -11.5844365106022 | etot = -8.13378367047059 +366000 ekin = 2.20238380195839 | erot = 1.31262064914847 | epot = -11.6487881213389 | etot = -8.13378367023206 +367000 ekin = 2.2085172727543 | erot = 1.33022857587956 | epot = -11.6725295182442 | etot = -8.13378366961034 +368000 ekin = 2.18513118770686 | erot = 1.34632721320096 | epot = -11.6652420696059 | etot = -8.13378366869811 +369000 ekin = 2.14321144646781 | erot = 1.36315448463404 | epot = -11.6401495989055 | etot = -8.13378366780367 +370000 ekin = 2.0938828241348 | erot = 1.38296858720496 | epot = -11.6106350785167 | etot = -8.1337836671769 +371000 ekin = 2.04539161606818 | erot = 1.40758201280334 | epot = -11.5867572956956 | etot = -8.13378366682413 +372000 ekin = 2.00261126514815 | erot = 1.43827057512772 | epot = -11.574665506942 | etot = -8.13378366666616 +373000 ekin = 1.96798302472993 | erot = 1.475845039439 | epot = -11.5776117307495 | etot = -8.13378366658054 +374000 ekin = 1.94276422015049 | erot = 1.52074221163621 | epot = -11.5972900983351 | etot = -8.13378366654844 +375000 ekin = 1.92741631545133 | erot = 1.57302624843796 | epot = -11.6342262305073 | etot = -8.13378366661803 +376000 ekin = 1.92110841836636 | erot = 1.63232320681275 | epot = -11.6872152920284 | etot = -8.13378366684932 +377000 ekin = 1.92083197489617 | erot = 1.69770894533729 | epot = -11.7523245875363 | etot = -8.1337836673028 +378000 ekin = 1.92097158011965 | erot = 1.76763055654163 | epot = -11.8223858045346 | etot = -8.13378366787334 +379000 ekin = 1.91438056916682 | erot = 1.83964318712893 | epot = -11.887807424947 | etot = -8.13378366865125 +380000 ekin = 1.89241520119269 | erot = 1.91106138176787 | epot = -11.9372602523186 | etot = -8.13378366935807 +381000 ekin = 1.847118431211 | erot = 1.97933543814399 | epot = -11.9602375392212 | etot = -8.13378366986618 +382000 ekin = 1.77364821788507 | erot = 2.04210934439902 | epot = -11.9495412323413 | etot = -8.13378367005726 +383000 ekin = 1.67178472399512 | erot = 2.09754562136631 | epot = -11.903114015185 | etot = -8.13378366982355 +384000 ekin = 1.5470955648132 | erot = 2.1443870823428 | epot = -11.8252663163759 | etot = -8.13378366921985 +385000 ekin = 1.41093432867735 | erot = 2.18184182145047 | epot = -11.7265598182841 | etot = -8.13378366815629 +386000 ekin = 1.27958936994635 | erot = 2.21051340231003 | epot = -11.6238864391457 | etot = -8.13378366688934 +387000 ekin = 1.17137861198704 | erot = 2.23163165239755 | epot = -11.5367939301752 | etot = -8.13378366579065 +388000 ekin = 1.1017978040278 | erot = 2.24634754527518 | epot = -11.4819290145306 | etot = -8.13378366522763 +389000 ekin = 1.07882148969069 | erot = 2.25505587957395 | epot = -11.4676610376653 | etot = -8.1337836684007 +390000 ekin = 1.07051570135882 | erot = 2.26936424221012 | epot = -11.4736636037183 | etot = -8.13378366014933 +391000 ekin = 1.12513305991829 | erot = 2.28557987987778 | epot = -11.5444966077486 | etot = -8.1337836679525 +392000 ekin = 1.21295440172474 | erot = 2.27063670340335 | epot = -11.6173747716335 | etot = -8.13378366650546 +393000 ekin = 1.30924312365477 | erot = 2.24076930893612 | epot = -11.683796099719 | etot = -8.13378366712811 +394000 ekin = 1.40561895760574 | erot = 2.19794335034468 | epot = -11.737345975341 | etot = -8.13378366739058 +395000 ekin = 1.49662707239207 | erot = 2.14293675801956 | epot = -11.7733474977468 | etot = -8.13378366733519 +396000 ekin = 1.58077727991366 | erot = 2.07761988891088 | epot = -11.792180835874 | etot = -8.13378366704947 +397000 ekin = 1.65955042581691 | erot = 2.00469837191009 | epot = -11.7980324643556 | etot = -8.13378366662865 +398000 ekin = 1.73622447988457 | erot = 1.92743077252824 | epot = -11.7974389185588 | etot = -8.13378366614599 +399000 ekin = 1.81471876942085 | erot = 1.84941455049417 | epot = -11.7979169856346 | etot = -8.13378366571955 +400000 ekin = 1.89831345083173 | erot = 1.77428869309119 | epot = -11.8063858093336 | etot = -8.13378366541068 +401000 ekin = 1.98857882165051 | erot = 1.70555701947522 | epot = -11.8279195064034 | etot = -8.13378366527767 +402000 ekin = 2.08469272454806 | erot = 1.64640053761174 | epot = -11.864876927493 | etot = -8.13378366533317 +403000 ekin = 2.18333492883686 | erot = 1.59947809827568 | epot = -11.9165966926833 | etot = -8.13378366557074 +404000 ekin = 2.27899469657634 | erot = 1.56671457666561 | epot = -11.9794929391001 | etot = -8.13378366585815 +405000 ekin = 2.36506409046791 | erot = 1.54904572147161 | epot = -12.0478934783885 | etot = -8.133783666449 +406000 ekin = 2.43306193249953 | erot = 1.5463043441214 | epot = -12.113149943779 | etot = -8.13378366715811 +407000 ekin = 2.47364186380652 | erot = 1.55689186412975 | epot = -12.1643173959552 | etot = -8.13378366801896 +408000 ekin = 2.47760299472659 | erot = 1.57810641384372 | epot = -12.1894930773339 | etot = -8.13378366876364 +409000 ekin = 2.4382285084277 | erot = 1.60664113475376 | epot = -12.1786533122599 | etot = -8.13378366907848 +410000 ekin = 2.35516301280443 | erot = 1.63934184028269 | epot = -12.1282885218174 | etot = -8.13378366873023 +411000 ekin = 2.23661952277391 | erot = 1.67408087730519 | epot = -12.0444840678247 | etot = -8.13378366774563 +412000 ekin = 2.0985126746209 | erot = 1.71012170017462 | epot = -11.9424180412156 | etot = -8.13378366642006 +413000 ekin = 1.9605648479408 | erot = 1.7477880401099 | epot = -11.842136553205 | etot = -8.13378366515434 +414000 ekin = 1.84128090481651 | erot = 1.78771082121978 | epot = -11.7627753903069 | etot = -8.13378366427058 +415000 ekin = 1.75390442336269 | erot = 1.8300910315431 | epot = -11.7177791188322 | etot = -8.1337836639264 +416000 ekin = 1.70439570487947 | erot = 1.8742500828549 | epot = -11.7124294518619 | etot = -8.13378366412758 +417000 ekin = 1.6913155425304 | erot = 1.91850147883522 | epot = -11.7436006861825 | etot = -8.13378366481692 +418000 ekin = 1.70689490031879 | erot = 1.96025799788586 | epot = -11.8009365639622 | etot = -8.13378366575752 +419000 ekin = 1.73962222230418 | erot = 1.99637255840534 | epot = -11.8697784474987 | etot = -8.13378366678922 +420000 ekin = 1.77669286262506 | erot = 2.02357619714827 | epot = -11.9340527274771 | etot = -8.13378366770374 +421000 ekin = 1.80657824082939 | erot = 2.03903049555573 | epot = -11.9793924047129 | etot = -8.13378366832774 +422000 ekin = 1.82111290085882 | erot = 2.04088419799503 | epot = -11.9957807674272 | etot = -8.1337836685733 +423000 ekin = 1.8164858456862 | erot = 2.02865244729792 | epot = -11.9789219614438 | etot = -8.13378366845964 +424000 ekin = 1.79301691785 | erot = 2.00326876348577 | epot = -11.93006934941 | etot = -8.1337836680742 +425000 ekin = 1.7542404696796 | erot = 1.96680784722199 | epot = -11.8548319844099 | etot = -8.13378366750835 +426000 ekin = 1.70601392329041 | erot = 1.92202692837085 | epot = -11.7618245184889 | etot = -8.13378366682768 +427000 ekin = 1.65580906012742 | erot = 1.8718698544119 | epot = -11.6614625806777 | etot = -8.13378366613836 +428000 ekin = 1.61207963969203 | erot = 1.81905558542305 | epot = -11.5649188905514 | etot = -8.13378366543629 +429000 ekin = 1.58339999422577 | erot = 1.76579893171841 | epot = -11.4829825908551 | etot = -8.13378366491096 +430000 ekin = 1.57646033947156 | erot = 1.71346152699463 | epot = -11.4237055311677 | etot = -8.1337836647015 +431000 ekin = 1.59418488210558 | erot = 1.66239892773017 | epot = -11.3903674747255 | etot = -8.13378366488974 +432000 ekin = 1.63452809771572 | erot = 1.61205574804186 | epot = -11.3803675111907 | etot = -8.13378366543315 +433000 ekin = 1.69077410976896 | erot = 1.56136635610719 | epot = -11.3859241320169 | etot = -8.13378366614078 +434000 ekin = 1.75368500742744 | erot = 1.50939558466526 | epot = -11.3968642588279 | etot = -8.13378366673519 +435000 ekin = 1.81477188941387 | erot = 1.45598133800037 | epot = -11.4045368944168 | etot = -8.13378366700251 +436000 ekin = 1.86895151228359 | erot = 1.40204530898162 | epot = -11.4047804881014 | etot = -8.13378366683618 +437000 ekin = 1.91551323813695 | erot = 1.34941425923643 | epot = -11.3987111639621 | etot = -8.1337836665887 +438000 ekin = 1.95545357706326 | erot = 1.30011080733834 | epot = -11.3893480508819 | etot = -8.1337836664803 +439000 ekin = 1.98811153075701 | erot = 1.25557284833992 | epot = -11.3774680457432 | etot = -8.13378366664629 +440000 ekin = 2.00986623436144 | erot = 1.21630204161218 | epot = -11.3599519429689 | etot = -8.1337836669953 +441000 ekin = 2.01530350765885 | erot = 1.18202297032986 | epot = -11.3311101452771 | etot = -8.13378366728841 +442000 ekin = 1.99936349679026 | erot = 1.15207873138338 | epot = -11.285225896028 | etot = -8.13378366785432 +443000 ekin = 1.95696749681617 | erot = 1.12547607064141 | epot = -11.2162272349861 | etot = -8.13378366752857 +444000 ekin = 1.89166490098894 | erot = 1.10194461448034 | epot = -11.1273931823296 | etot = -8.13378366686036 +445000 ekin = 1.81328868644648 | erot = 1.08168732032615 | epot = -11.0287596725666 | etot = -8.13378366579393 +446000 ekin = 1.73577899474597 | erot = 1.06505071492877 | epot = -10.934613374721 | etot = -8.13378366504623 +447000 ekin = 1.67093185588756 | erot = 1.05239705126936 | epot = -10.8571125714687 | etot = -8.13378366431178 +448000 ekin = 1.62911856819551 | erot = 1.04409603312636 | epot = -10.8069982651691 | etot = -8.1337836638472 +449000 ekin = 1.61731626297121 | erot = 1.04041489697142 | epot = -10.791514823704 | etot = -8.13378366376135 +450000 ekin = 1.6371169760582 | erot = 1.04135992229642 | epot = -10.8122605626996 | etot = -8.13378366434497 +451000 ekin = 1.683202581423 | erot = 1.04620824656516 | epot = -10.8631944930217 | etot = -8.13378366503355 +452000 ekin = 1.74581668011809 | erot = 1.05391169410105 | epot = -10.9335120399986 | etot = -8.13378366577951 +453000 ekin = 1.81457146100557 | erot = 1.06335165863438 | epot = -11.0117067861187 | etot = -8.13378366647873 +454000 ekin = 1.87975957938354 | erot = 1.07317402238495 | epot = -11.0867172689043 | etot = -8.13378366713579 +455000 ekin = 1.93251877587718 | erot = 1.08171623325452 | epot = -11.1480186769418 | etot = -8.13378366781011 +456000 ekin = 1.96415416826587 | erot = 1.08704156958762 | epot = -11.1849794063545 | etot = -8.13378366850104 +457000 ekin = 1.96605348076947 | erot = 1.0872339429412 | epot = -11.1870710927812 | etot = -8.13378366907053 +458000 ekin = 1.93127523760885 | erot = 1.08096076790336 | epot = -11.1460196747758 | etot = -8.1337836692636 +459000 ekin = 1.85771594839236 | erot = 1.06809531780637 | epot = -11.0595949350235 | etot = -8.13378366882475 +460000 ekin = 1.75147188083691 | erot = 1.05009293158279 | epot = -10.935348480065 | etot = -8.13378366764531 +461000 ekin = 1.62834142733994 | erot = 1.02990811326384 | epot = -10.7920332065057 | etot = -8.13378366590194 +462000 ekin = 1.51195360648057 | erot = 1.01153881174369 | epot = -10.6572760812005 | etot = -8.13378366297619 +463000 ekin = 1.43011910144001 | erot = 1.00022578453745 | epot = -10.5641285481523 | etot = -8.13378366217487 +464000 ekin = 1.39582910827648 | erot = 0.998198432076844 | epot = -10.5278112022039 | etot = -8.1337836618506 +465000 ekin = 1.41007554850293 | erot = 1.00592009003209 | epot = -10.5497793012381 | etot = -8.13378366270313 +466000 ekin = 1.46251969360747 | erot = 1.02219738030556 | epot = -10.6185007378637 | etot = -8.13378366395071 +467000 ekin = 1.49627186630975 | erot = 1.05472101821045 | epot = -10.6847765488433 | etot = -8.13378366432313 +468000 ekin = 1.51725853676438 | erot = 1.12479885660867 | epot = -10.7758410579087 | etot = -8.13378366453565 +469000 ekin = 1.58140637755938 | erot = 1.16828828959022 | epot = -10.8834783316313 | etot = -8.13378366448166 +470000 ekin = 1.60068578300076 | erot = 1.18114141021406 | epot = -10.9156108575643 | etot = -8.13378366434945 +471000 ekin = 1.59076368328042 | erot = 1.18707237247322 | epot = -10.9116197194539 | etot = -8.13378366370031 +472000 ekin = 1.5612406060142 | erot = 1.18572143101511 | epot = -10.8807456998225 | etot = -8.13378366279316 +473000 ekin = 1.52502097412807 | erot = 1.17792025681444 | epot = -10.8367248927777 | etot = -8.1337836618352 +474000 ekin = 1.49533177226926 | erot = 1.165444462138 | epot = -10.7945598953625 | etot = -8.13378366095528 +475000 ekin = 1.48386630176695 | erot = 1.15068540215814 | epot = -10.7683353641634 | etot = -8.1337836602383 +476000 ekin = 1.49971334633236 | erot = 1.13623821678217 | epot = -10.7697352228581 | etot = -8.13378365974359 +477000 ekin = 1.5487111876978 | erot = 1.12448433353011 | epot = -10.8069791813398 | etot = -8.1337836601119 +478000 ekin = 1.62953491120436 | erot = 1.11764268903856 | epot = -10.8809612604826 | etot = -8.13378366023969 +479000 ekin = 1.73735741643734 | erot = 1.11700620811583 | epot = -10.9881472852193 | etot = -8.13378366066615 +480000 ekin = 1.86556210287678 | erot = 1.12262064775425 | epot = -11.1219664120635 | etot = -8.1337836614325 +481000 ekin = 2.00121026337328 | erot = 1.13364860021549 | epot = -11.2686425499546 | etot = -8.13378368636585 +482000 ekin = 2.04617329760094 | erot = 1.16256926169772 | epot = -11.3425262237857 | etot = -8.13378366448705 +483000 ekin = 2.14335261834056 | erot = 1.21476273129688 | epot = -11.4918990325462 | etot = -8.13378368290878 +484000 ekin = 2.20270995356394 | erot = 1.23147381807205 | epot = -11.5679674446545 | etot = -8.13378367301847 +485000 ekin = 2.20682939441105 | erot = 1.23835798982356 | epot = -11.5789710574867 | etot = -8.13378367325212 +486000 ekin = 2.16589682794375 | erot = 1.24300370552104 | epot = -11.5426842062933 | etot = -8.13378367282848 +487000 ekin = 2.08668888865065 | erot = 1.24625551752377 | epot = -11.4667280780208 | etot = -8.13378367184637 +488000 ekin = 1.98386509125157 | erot = 1.24977318046877 | epot = -11.3674219422435 | etot = -8.13378367052311 +489000 ekin = 1.87707931030795 | erot = 1.25547012773927 | epot = -11.2663331072078 | etot = -8.13378366916055 +490000 ekin = 1.78677596317092 | erot = 1.26490338722197 | epot = -11.1854630185197 | etot = -8.1337836681268 +491000 ekin = 1.72903831214112 | erot = 1.27867004038315 | epot = -11.1414920203231 | etot = -8.13378366779881 +492000 ekin = 1.7103997905776 | erot = 1.29591768107408 | epot = -11.1401011400714 | etot = -8.13378366841973 +493000 ekin = 1.72454317156023 | erot = 1.31423280426865 | epot = -11.1725596457326 | etot = -8.1337836699037 +494000 ekin = 1.75332785015283 | erot = 1.33022406246729 | epot = -11.2173355843424 | etot = -8.13378367172227 +495000 ekin = 1.77349565825339 | erot = 1.34086561473228 | epot = -11.2481449460233 | etot = -8.13378367303767 +496000 ekin = 1.76725059667391 | erot = 1.34512484286612 | epot = -11.246159112691 | etot = -8.13378367315101 +497000 ekin = 1.73127637989022 | erot = 1.34494708212087 | epot = -11.2100071339734 | etot = -8.13378367196233 +498000 ekin = 1.67855000907778 | erot = 1.34489121264346 | epot = -11.1572248917577 | etot = -8.13378367003641 +499000 ekin = 1.63191747119361 | erot = 1.35056727533119 | epot = -11.1162684147384 | etot = -8.13378366821364 +500000 ekin = 1.61378359989808 | erot = 1.36676364681355 | epot = -11.1143309138627 | etot = -8.13378366715105 +501000 ekin = 1.63758101988158 | erot = 1.39609850676573 | epot = -11.1674631937488 | etot = -8.13378366710151 +502000 ekin = 1.70413807541423 | erot = 1.43847493669164 | epot = -11.2763966800733 | etot = -8.13378366796746 +503000 ekin = 1.80268297747941 | erot = 1.49115460253826 | epot = -11.4276212495095 | etot = -8.13378366949188 +504000 ekin = 1.91419549779682 | erot = 1.54914693964081 | epot = -11.5971261088649 | etot = -8.1337836714273 +505000 ekin = 2.01490443998886 | erot = 1.60576406504492 | epot = -11.7544521785742 | etot = -8.13378367354037 +506000 ekin = 2.07966541471917 | erot = 1.65345439354273 | epot = -11.8669034837012 | etot = -8.13378367543934 +507000 ekin = 2.08700353897931 | erot = 1.68517460629698 | epot = -11.9059618217544 | etot = -8.13378367647812 +508000 ekin = 2.02663352664087 | erot = 1.69625747623816 | epot = -11.8566746789476 | etot = -8.13378367606856 +509000 ekin = 1.90589064134532 | erot = 1.68599529702818 | epot = -11.7256696125605 | etot = -8.13378367418702 +510000 ekin = 1.74959091232532 | erot = 1.65787688253333 | epot = -11.5412514663247 | etot = -8.13378367146606 +511000 ekin = 1.59231955658843 | erot = 1.6182626673154 | epot = -11.3443658926804 | etot = -8.13378366877654 +512000 ekin = 1.46755856060292 | erot = 1.57434662380292 | epot = -11.1756888512875 | etot = -8.13378366688171 +513000 ekin = 1.39839916093105 | erot = 1.53234768377481 | epot = -11.0645305108152 | etot = -8.13378366610933 +514000 ekin = 1.39338903686656 | erot = 1.49706258344342 | epot = -11.0242352864652 | etot = -8.13378366615522 +515000 ekin = 1.4449515906223 | erot = 1.47110271002822 | epot = -11.0498379682114 | etot = -8.13378366756091 +516000 ekin = 1.53288312821876 | erot = 1.453570647243 | epot = -11.1202374448478 | etot = -8.133783669386 +517000 ekin = 1.63159033312891 | erot = 1.44224294472704 | epot = -11.2076169492337 | etot = -8.13378367137774 +518000 ekin = 1.7140940145624 | erot = 1.43408399435691 | epot = -11.281961682157 | etot = -8.13378367323773 +519000 ekin = 1.75665192757263 | erot = 1.42579002916731 | epot = -11.316225631737 | etot = -8.13378367499705 +520000 ekin = 1.74187345948359 | erot = 1.41504839774727 | epot = -11.2907055324355 | etot = -8.13378367520464 +521000 ekin = 1.6687170304138 | erot = 1.40071550595613 | epot = -11.2032162101188 | etot = -8.13378367374886 +522000 ekin = 1.55952182856936 | erot = 1.38339983649833 | epot = -11.0767053362068 | etot = -8.13378367113911 +523000 ekin = 1.45114556552355 | erot = 1.36568308064632 | epot = -10.9506123146269 | etot = -8.13378366845702 +524000 ekin = 1.38091842213512 | erot = 1.35134919390609 | epot = -10.8660512824867 | etot = -8.13378366644547 +525000 ekin = 1.37601425592005 | erot = 1.34456662955663 | epot = -10.8543645508867 | etot = -8.13378366541006 +526000 ekin = 1.44870428485565 | erot = 1.34909740178984 | epot = -10.9315853521561 | etot = -8.13378366551062 +527000 ekin = 1.59459863547555 | erot = 1.36714947551734 | epot = -11.0955317779066 | etot = -8.13378366691373 +528000 ekin = 1.79183405482323 | erot = 1.39841904592953 | epot = -11.3240367701711 | etot = -8.1337836694183 +529000 ekin = 2.00478978698341 | erot = 1.43972835787364 | epot = -11.5783018172279 | etot = -8.13378367237083 +530000 ekin = 2.19333795602184 | erot = 1.48552207657583 | epot = -11.8126437074866 | etot = -8.13378367488898 +531000 ekin = 2.32431476966283 | erot = 1.52928747155129 | epot = -11.9873859175035 | etot = -8.13378367628933 +532000 ekin = 2.37971447238976 | erot = 1.56539257217402 | epot = -12.0788907210184 | etot = -8.13378367645461 +533000 ekin = 2.35771666716381 | erot = 1.59048999439669 | epot = -12.0819903372243 | etot = -8.1337836756638 +534000 ekin = 2.26899715449622 | erot = 1.60407394358295 | epot = -12.0068547722117 | etot = -8.13378367413258 +535000 ekin = 2.13365177460143 | erot = 1.60831072461293 | epot = -11.8757461712372 | etot = -8.13378367202286 +536000 ekin = 1.97886376167562 | erot = 1.60719127866692 | epot = -11.7198387100714 | etot = -8.13378366972884 +537000 ekin = 1.83421887314921 | erot = 1.60523898300898 | epot = -11.5732415239224 | etot = -8.13378366776425 +538000 ekin = 1.72531720892395 | erot = 1.60632519288809 | epot = -11.465426068323 | etot = -8.13378366651098 +539000 ekin = 1.66856519905205 | erot = 1.61301472929837 | epot = -11.4153635944735 | etot = -8.13378366612308 +540000 ekin = 1.66907056567389 | erot = 1.62662968764599 | epot = -11.4294839194817 | etot = -8.1337836661618 +541000 ekin = 1.72153495926528 | erot = 1.64788745985663 | epot = -11.5032060864699 | etot = -8.13378366734799 +542000 ekin = 1.80903650496287 | erot = 1.67547869679642 | epot = -11.618298870671 | etot = -8.13378366891172 +543000 ekin = 1.90894616834964 | erot = 1.70734508947333 | epot = -11.7500749283571 | etot = -8.13378367053414 +544000 ekin = 1.99777842838976 | erot = 1.74125357780433 | epot = -11.8728156781126 | etot = -8.13378367191851 +545000 ekin = 2.05546409374046 | erot = 1.77521000036089 | epot = -11.9644577669355 | etot = -8.13378367283414 +546000 ekin = 2.06867595313242 | erot = 1.8077948360879 | epot = -12.0102544623758 | etot = -8.13378367315551 +547000 ekin = 2.03267806245285 | erot = 1.83838588997954 | epot = -12.0048476252993 | etot = -8.13378367286689 +548000 ekin = 1.95148731421026 | erot = 1.86718390882511 | epot = -11.9524548951376 | etot = -8.13378367210227 +549000 ekin = 1.83645042330075 | erot = 1.89487456520008 | epot = -11.8651086595368 | etot = -8.13378367103596 +550000 ekin = 1.70373130495655 | erot = 1.92233248820821 | epot = -11.7598474630408 | etot = -8.13378366987601 +551000 ekin = 1.57139422781638 | erot = 1.9502429186833 | epot = -11.65542081531 | etot = -8.1337836688103 +552000 ekin = 1.45663332558441 | erot = 1.97878558863207 | epot = -11.5692025822092 | etot = -8.13378366799269 +553000 ekin = 1.3733740902053 | erot = 2.00744335365976 | epot = -11.5146011114102 | etot = -8.13378366754517 +554000 ekin = 1.33029485863377 | erot = 2.0349665714564 | epot = -11.4990450976332 | etot = -8.13378366754299 +555000 ekin = 1.32945359626657 | erot = 2.05953157376384 | epot = -11.5227688380265 | etot = -8.13378366799606 +556000 ekin = 1.36589068758086 | erot = 2.07909837609607 | epot = -11.5787727324867 | etot = -8.13378366880977 +557000 ekin = 1.42857577084687 | erot = 2.09193210847203 | epot = -11.6542915491193 | etot = -8.13378366980039 +558000 ekin = 1.50275359964787 | erot = 2.09715314140285 | epot = -11.733690411781 | etot = -8.13378367073029 +559000 ekin = 1.57321830908193 | erot = 2.09511862189589 | epot = -11.8021206023721 | etot = -8.13378367139428 +560000 ekin = 1.62740172364015 | erot = 2.0874549689334 | epot = -11.8486403642998 | etot = -8.13378367172623 +561000 ekin = 1.65692416188407 | erot = 2.07666092047466 | epot = -11.867368754165 | etot = -8.1337836718063 +562000 ekin = 1.65737426356001 | erot = 2.06544534214375 | epot = -11.8566032774352 | etot = -8.13378367173146 +563000 ekin = 1.62727808427686 | erot = 2.0561555503796 | epot = -11.8172173064426 | etot = -8.1337836717861 +564000 ekin = 1.56679933055812 | erot = 2.05047511799406 | epot = -11.7510581199034 | etot = -8.13378367135121 +565000 ekin = 1.48206055328865 | erot = 2.04917576858446 | epot = -11.6650199925185 | etot = -8.13378367064534 +566000 ekin = 1.38423866544416 | erot = 2.05221850150166 | epot = -11.570240836728 | etot = -8.13378366978216 +567000 ekin = 1.28749391779805 | erot = 2.05873429505309 | epot = -11.4800118818356 | etot = -8.1337836689845 +568000 ekin = 1.2057043110348 | erot = 2.06705692033903 | epot = -11.4065448998294 | etot = -8.13378366845561 +569000 ekin = 1.14918558023836 | erot = 2.07495244466027 | epot = -11.3579216931865 | etot = -8.13378366828788 +570000 ekin = 1.12276449647263 | erot = 2.08007272962266 | epot = -11.3366208945389 | etot = -8.13378366844359 +571000 ekin = 1.12567595873366 | erot = 2.08050218013587 | epot = -11.3399618076688 | etot = -8.13378366879922 +572000 ekin = 1.15294903412069 | erot = 2.07519259344981 | epot = -11.3619252967711 | etot = -8.1337836692006 +573000 ekin = 1.19838854920248 | erot = 2.06451015558496 | epot = -11.3966823740142 | etot = -8.13378366922679 +574000 ekin = 1.25460427390538 | erot = 2.04968889738576 | epot = -11.4380768408162 | etot = -8.13378366952507 +575000 ekin = 1.3145473569659 | erot = 2.03199549862714 | epot = -11.4803265251246 | etot = -8.13378366953155 +576000 ekin = 1.37512583612256 | erot = 2.01319845741142 | epot = -11.522107962838 | etot = -8.13378366930401 +577000 ekin = 1.43682760503803 | erot = 1.99528982934627 | epot = -11.5659011033479 | etot = -8.13378366896359 +578000 ekin = 1.50235588202257 | erot = 1.98017269182707 | epot = -11.616312242474 | etot = -8.13378366862437 +579000 ekin = 1.57520818416893 | erot = 1.96938672247183 | epot = -11.6783785749987 | etot = -8.13378366835792 +580000 ekin = 1.65868462492759 | erot = 1.9639024985745 | epot = -11.7563707921412 | etot = -8.13378366863908 +581000 ekin = 1.75247311826172 | erot = 1.96419308534662 | epot = -11.8504498724713 | etot = -8.13378366886299 +582000 ekin = 1.85283782857126 | erot = 1.96967477641562 | epot = -11.9562962743646 | etot = -8.13378366937774 +583000 ekin = 1.95429754596698 | erot = 1.97826405495517 | epot = -12.0663452712462 | etot = -8.13378367032403 +584000 ekin = 2.04662916571296 | erot = 1.98631443704561 | epot = -12.1667272745288 | etot = -8.13378367177025 +585000 ekin = 2.11419694670623 | erot = 1.98862566442644 | epot = -12.2366062846708 | etot = -8.1337836735381 +586000 ekin = 2.13871236987403 | erot = 1.97915340582032 | epot = -12.251649450775 | etot = -8.13378367508065 +587000 ekin = 2.1046578324698 | erot = 1.95256271523913 | epot = -12.1910042235993 | etot = -8.13378367589034 +588000 ekin = 2.00543191748363 | erot = 1.90599988278528 | epot = -12.0452154755461 | etot = -8.13378367527722 +589000 ekin = 1.85115446103327 | erot = 1.84021509337235 | epot = -11.8251532276819 | etot = -8.13378367327628 +590000 ekin = 1.66921622807052 | erot = 1.75933351105154 | epot = -11.5623334095136 | etot = -8.13378367039159 +591000 ekin = 1.49774854837099 | erot = 1.66961531493849 | epot = -11.3011475307967 | etot = -8.13378366748726 +592000 ekin = 1.3741820859932 | erot = 1.57786762200524 | epot = -11.0858333735181 | etot = -8.13378366551967 +593000 ekin = 1.32230765433109 | erot = 1.49017042368474 | epot = -10.9462617430929 | etot = -8.13378366507706 +594000 ekin = 1.34433584580908 | erot = 1.41110289037829 | epot = -10.8892224022229 | etot = -8.13378366603555 +595000 ekin = 1.4231376214122 | erot = 1.34352894995752 | epot = -10.9004502389522 | etot = -8.13378366758252 +596000 ekin = 1.53140640357278 | erot = 1.28905714164113 | epot = -10.9542472149381 | etot = -8.13378366972416 +597000 ekin = 1.63793776665508 | erot = 1.24822708399344 | epot = -11.019948521789 | etot = -8.13378367114047 +598000 ekin = 1.71853369497956 | erot = 1.22042305585484 | epot = -11.0727404229849 | etot = -8.13378367215051 +599000 ekin = 1.75676579673314 | erot = 1.20417119499254 | epot = -11.0947206644607 | etot = -8.13378367273503 +600000 ekin = 1.74415562352347 | erot = 1.1974850125872 | epot = -11.0754243089252 | etot = -8.13378367281453 +601000 ekin = 1.68078686629012 | erot = 1.19842786468538 | epot = -11.012998403262 | etot = -8.13378367228648 +602000 ekin = 1.57592768465659 | erot = 1.20571835984221 | epot = -10.9154297156387 | etot = -8.13378367113989 +603000 ekin = 1.44736021988886 | erot = 1.21906556666659 | epot = -10.8002094561258 | etot = -8.13378366957031 +604000 ekin = 1.31829530124112 | erot = 1.23900632721008 | epot = -10.6910852964351 | etot = -8.13378366798387 +605000 ekin = 1.21203583246966 | erot = 1.26625018196441 | epot = -10.6120696811954 | etot = -8.13378366676136 +606000 ekin = 1.1471788194313 | erot = 1.30114918573804 | epot = -10.5821116711522 | etot = -8.13378366598283 +607000 ekin = 1.13493137969395 | erot = 1.34344256501628 | epot = -10.6121576106217 | etot = -8.13378366591145 +608000 ekin = 1.17769398074537 | erot = 1.39211398655978 | epot = -10.7035916336101 | etot = -8.13378366630492 +609000 ekin = 1.27083042497215 | erot = 1.44572829443106 | epot = -10.8503423864839 | etot = -8.13378366708069 +610000 ekin = 1.40359308953497 | erot = 1.50241692808096 | epot = -11.0397936861262 | etot = -8.13378366851022 +611000 ekin = 1.55996607947089 | erot = 1.55982171139299 | epot = -11.253571460632 | etot = -8.13378366976813 +612000 ekin = 1.72323074885791 | erot = 1.61567444067702 | epot = -11.4726888606289 | etot = -8.13378367109395 +613000 ekin = 1.87623356286535 | erot = 1.66732234623712 | epot = -11.677339581494 | etot = -8.13378367239149 +614000 ekin = 2.00332542687785 | erot = 1.71185786770152 | epot = -11.8489669678998 | etot = -8.13378367332043 +615000 ekin = 2.0938447106911 | erot = 1.74706892485081 | epot = -11.9746973091395 | etot = -8.1337836735976 +616000 ekin = 2.14582652012071 | erot = 1.77208418550063 | epot = -12.0516943786421 | etot = -8.13378367302075 +617000 ekin = 2.16764032551916 | erot = 1.787864761541 | epot = -12.0892887588615 | etot = -8.13378367180135 +618000 ekin = 2.17543321836323 | erot = 1.79702594193641 | epot = -12.1062428306531 | etot = -8.13378367035343 +619000 ekin = 2.18765015125133 | erot = 1.80309631575425 | epot = -12.1245301362281 | etot = -8.13378366922254 +620000 ekin = 2.21827388576285 | erot = 1.80941579610204 | epot = -12.1614733506252 | etot = -8.13378366876028 +621000 ekin = 2.27256724286815 | erot = 1.81817906105655 | epot = -12.2245299729573 | etot = -8.13378366903265 +622000 ekin = 2.34686215369527 | erot = 1.82980019933902 | epot = -12.3104460229224 | etot = -8.13378366988815 +623000 ekin = 2.43079483962716 | erot = 1.8427295467928 | epot = -12.4073080575176 | etot = -8.13378367109765 +624000 ekin = 2.5107485939996 | erot = 1.85365912855095 | epot = -12.4981913948937 | etot = -8.13378367234319 +625000 ekin = 2.57376014758943 | erot = 1.85839628629729 | epot = -12.5659401070791 | etot = -8.13378367319238 +626000 ekin = 2.61178608744741 | erot = 1.85335246050191 | epot = -12.5989222212815 | etot = -8.13378367333221 +627000 ekin = 2.62439666915785 | erot = 1.83675929860322 | epot = -12.5949396406017 | etot = -8.13378367284068 +628000 ekin = 2.61715143116438 | erot = 1.8088329781474 | epot = -12.5597680815328 | etot = -8.13378367222104 +629000 ekin = 2.59614002779832 | erot = 1.77076928021883 | epot = -12.5006929799542 | etot = -8.1337836719371 +630000 ekin = 2.56316564608462 | erot = 1.7236886227231 | epot = -12.4206379408516 | etot = -8.13378367204391 +631000 ekin = 2.51545670839933 | erot = 1.66841938704488 | epot = -12.3176597676938 | etot = -8.13378367224957 +632000 ekin = 2.44898106284144 | erot = 1.60594586085105 | epot = -12.1887105959446 | etot = -8.13378367225213 +633000 ekin = 2.36287257797916 | erot = 1.53782426737236 | epot = -12.0344805167089 | etot = -8.13378367135735 +634000 ekin = 2.26405242524496 | erot = 1.46623278029967 | epot = -11.864068876129 | etot = -8.13378367058439 +635000 ekin = 2.16101755721112 | erot = 1.39475566087583 | epot = -11.6895568877978 | etot = -8.13378366971087 +636000 ekin = 2.06475253332541 | erot = 1.3268650623379 | epot = -11.5254012642585 | etot = -8.13378366859516 +637000 ekin = 1.98973271037715 | erot = 1.26596624428881 | epot = -11.3894826221233 | etot = -8.13378366745732 +638000 ekin = 1.95146778323067 | erot = 1.21514985243714 | epot = -11.3004013023013 | etot = -8.13378366663354 +639000 ekin = 1.96182069136509 | erot = 1.17695161176092 | epot = -11.2725559693112 | etot = -8.13378366618516 +640000 ekin = 2.02679898932797 | erot = 1.15239183903173 | epot = -11.3129744949352 | etot = -8.13378366657551 +641000 ekin = 2.14199910312317 | erot = 1.14071086556715 | epot = -11.4164936363374 | etot = -8.1337836676471 +642000 ekin = 2.2928504631817 | erot = 1.13915186811625 | epot = -11.5657860007561 | etot = -8.13378366945816 +643000 ekin = 2.45552552112345 | erot = 1.1433882823325 | epot = -11.7326974750707 | etot = -8.13378367161478 +644000 ekin = 2.60133752583198 | erot = 1.148353674905 | epot = -11.8834748743264 | etot = -8.13378367358945 +645000 ekin = 2.70371430392256 | erot = 1.14938437136365 | epot = -11.9868823501647 | etot = -8.13378367487845 +646000 ekin = 2.74463607558011 | erot = 1.14332224209556 | epot = -12.0217419928901 | etot = -8.13378367521444 +647000 ekin = 2.71817787235873 | erot = 1.12915792946586 | epot = -11.9811194764579 | etot = -8.13378367463333 +648000 ekin = 2.63028246064842 | erot = 1.10798613625545 | epot = -11.8720522702983 | etot = -8.13378367339448 +649000 ekin = 2.49559189346538 | erot = 1.08245328244055 | epot = -11.7118288477703 | etot = -8.13378367186436 +650000 ekin = 2.33293161554122 | erot = 1.05592857134661 | epot = -11.5226438572585 | etot = -8.13378367037071 +651000 ekin = 2.16312160403312 | erot = 1.03179243267749 | epot = -11.3286977053606 | etot = -8.13378366864995 +652000 ekin = 2.0043776447218 | erot = 1.0126334647444 | epot = -11.1507947775976 | etot = -8.13378366813138 +653000 ekin = 1.86320148187806 | erot = 0.999771298657919 | epot = -10.9967564484937 | etot = -8.13378366795773 +654000 ekin = 1.74159938814614 | erot = 0.993638993388595 | epot = -10.8690220495541 | etot = -8.13378366801934 +655000 ekin = 1.63877614368846 | erot = 0.993961110596709 | epot = -10.7665209224708 | etot = -8.13378366818566 +656000 ekin = 1.5529369639273 | erot = 0.999977751459511 | epot = -10.6866983837148 | etot = -8.13378366832803 +657000 ekin = 1.48301105563479 | erot = 1.01069155837003 | epot = -10.6274862823526 | etot = -8.13378366834774 +658000 ekin = 1.42991653831162 | erot = 1.02511295990344 | epot = -10.5888131664135 | etot = -8.13378366819842 +659000 ekin = 1.39703562131292 | erot = 1.04246417551983 | epot = -10.5732834647419 | etot = -8.13378366790917 +660000 ekin = 1.38964145709155 | erot = 1.06228082946531 | epot = -10.5857059541244 | etot = -8.13378366756751 +661000 ekin = 1.41337783437763 | erot = 1.08434723256434 | epot = -10.6315087343399 | etot = -8.13378366739793 +662000 ekin = 1.47169034615873 | erot = 1.10850483082051 | epot = -10.7139788445335 | etot = -8.13378366755423 +663000 ekin = 1.56097330111581 | erot = 1.13389735843154 | epot = -10.8286543283384 | etot = -8.13378366879109 +664000 ekin = 1.66624490138027 | erot = 1.15850228666392 | epot = -10.9585308577707 | etot = -8.13378366972648 +665000 ekin = 1.77303863682281 | erot = 1.18152952432333 | epot = -11.0883518319623 | etot = -8.13378367081621 +666000 ekin = 1.86640057269355 | erot = 1.20258304574543 | epot = -11.2027672900303 | etot = -8.13378367159136 +667000 ekin = 1.93466412848915 | erot = 1.22193419207378 | epot = -11.2903819923689 | etot = -8.133783671806 +668000 ekin = 1.97306030168019 | erot = 1.24062017116799 | epot = -11.3474641442769 | etot = -8.13378367142873 +669000 ekin = 1.98443783024889 | erot = 1.26004202124057 | epot = -11.3782635221749 | etot = -8.13378367068545 +670000 ekin = 1.97652861972491 | erot = 1.28134194904821 | epot = -11.3916542389563 | etot = -8.13378367018321 +671000 ekin = 1.95649579520902 | erot = 1.30490078083381 | epot = -11.3951802458179 | etot = -8.13378366977503 +672000 ekin = 1.92875532538935 | erot = 1.33065660863181 | epot = -11.3931956035842 | etot = -8.13378366956306 +673000 ekin = 1.89553670248936 | erot = 1.35854540535641 | epot = -11.3878657773159 | etot = -8.13378366947008 +674000 ekin = 1.85764904384443 | erot = 1.38884570045689 | epot = -11.3802784136491 | etot = -8.13378366934781 +675000 ekin = 1.81704545028434 | erot = 1.42228413605295 | epot = -11.373113255601 | etot = -8.13378366926374 +676000 ekin = 1.77505031311568 | erot = 1.45971003523498 | epot = -11.3685440174495 | etot = -8.13378366909886 +677000 ekin = 1.73347451744457 | erot = 1.5019121683338 | epot = -11.3691703547332 | etot = -8.13378366895484 +678000 ekin = 1.69449339360991 | erot = 1.54922606358763 | epot = -11.3775031261173 | etot = -8.13378366891979 +679000 ekin = 1.65969071094775 | erot = 1.60118456838417 | epot = -11.3946589483669 | etot = -8.13378366903495 +680000 ekin = 1.62957005382427 | erot = 1.65634116858805 | epot = -11.4196948917019 | etot = -8.13378366928958 +681000 ekin = 1.60362252577069 | erot = 1.71228358653195 | epot = -11.449689781933 | etot = -8.13378366963035 +682000 ekin = 1.5808307425256 | erot = 1.76582826440389 | epot = -11.4804426769133 | etot = -8.13378366998382 +683000 ekin = 1.56032431135137 | erot = 1.81338479150389 | epot = -11.5074927731382 | etot = -8.13378367028288 +684000 ekin = 1.54183455724318 | erot = 1.85142632174729 | epot = -11.5270445498204 | etot = -8.13378367082992 +685000 ekin = 1.52410759948932 | erot = 1.87642082989206 | epot = -11.5343121005182 | etot = -8.13378367113683 +686000 ekin = 1.50494379429771 | erot = 1.88570070120714 | epot = -11.5244281669092 | etot = -8.13378367140436 +687000 ekin = 1.48208036602607 | erot = 1.87831367885578 | epot = -11.4941777164915 | etot = -8.13378367160967 +688000 ekin = 1.45289287171974 | erot = 1.85497856867545 | epot = -11.4416551120418 | etot = -8.13378367164664 +689000 ekin = 1.41601907826324 | erot = 1.81811437350132 | epot = -11.367917123107 | etot = -8.13378367134249 +690000 ekin = 1.37394775597773 | erot = 1.77166312493213 | epot = -11.2793945514708 | etot = -8.13378367056093 +691000 ekin = 1.33508615018567 | erot = 1.7207149635712 | epot = -11.1895847830922 | etot = -8.13378366933531 +692000 ekin = 1.31344376449331 | erot = 1.67094159750906 | epot = -11.1181690299532 | etot = -8.13378366795085 +693000 ekin = 1.32488046335684 | erot = 1.62783697439007 | epot = -11.0865011046353 | etot = -8.13378366688844 +694000 ekin = 1.38078608495378 | erot = 1.59583179974278 | epot = -11.1104015513257 | etot = -8.13378366662911 +695000 ekin = 1.48192861171659 | erot = 1.57745304983523 | epot = -11.1931653289632 | etot = -8.13378366741139 +696000 ekin = 1.61569966758079 | erot = 1.5727804142449 | epot = -11.32226375092 | etot = -8.13378366909433 +697000 ekin = 1.75843097201211 | erot = 1.57943520717465 | epot = -11.471649850405 | etot = -8.13378367121827 +698000 ekin = 1.88185215219679 | erot = 1.59316882059862 | epot = -11.6088046459831 | etot = -8.13378367318764 +699000 ekin = 1.96106579202292 | erot = 1.60896306337659 | epot = -11.7038125298663 | etot = -8.13378367446684 +700000 ekin = 1.98131680912422 | erot = 1.62236339277023 | epot = -11.7374638766252 | etot = -8.1337836747308 +701000 ekin = 1.94164145669045 | erot = 1.63062825687531 | epot = -11.7060533875203 | etot = -8.1337836739545 +702000 ekin = 1.85450233235201 | erot = 1.63328569356415 | epot = -11.6215716983376 | etot = -8.13378367242146 +703000 ekin = 1.74181404908478 | erot = 1.63189519934157 | epot = -11.5074929188714 | etot = -8.13378367044504 +704000 ekin = 1.62890053406143 | erot = 1.62932624845842 | epot = -11.3920104514131 | etot = -8.13378366889327 +705000 ekin = 1.53704055740013 | erot = 1.62828297752769 | epot = -11.2991072026892 | etot = -8.13378366776141 +706000 ekin = 1.48137553867545 | erot = 1.63090498236421 | epot = -11.2460641881752 | etot = -8.13378366713553 +707000 ekin = 1.47012654302872 | erot = 1.63856880546718 | epot = -11.2424790154444 | etot = -8.13378366694853 +708000 ekin = 1.50545482974759 | erot = 1.65189802616416 | epot = -11.2911365229833 | etot = -8.13378366707157 +709000 ekin = 1.58434919628013 | erot = 1.67079586466944 | epot = -11.3889287286708 | etot = -8.13378366772122 +710000 ekin = 1.69830399772316 | erot = 1.69420639282641 | epot = -11.5262940590572 | etot = -8.13378366850765 +711000 ekin = 1.83638650827484 | erot = 1.72024670599356 | epot = -11.6904168837856 | etot = -8.13378366951719 +712000 ekin = 1.98510691898267 | erot = 1.74609277614869 | epot = -11.8649833659474 | etot = -8.13378367081602 +713000 ekin = 2.12899307619927 | erot = 1.76804611051695 | epot = -12.0308228587679 | etot = -8.13378367205166 +714000 ekin = 2.2537500788108 | erot = 1.78243264236392 | epot = -12.1699663939999 | etot = -8.1337836728252 +715000 ekin = 2.34975342443562 | erot = 1.78632122216762 | epot = -12.2698583199061 | etot = -8.13378367330291 +716000 ekin = 2.41256025264403 | erot = 1.77808812757533 | epot = -12.3244320533944 | etot = -8.13378367317507 +717000 ekin = 2.44474770549548 | erot = 1.75804788177059 | epot = -12.3365792598097 | etot = -8.13378367254361 +718000 ekin = 2.45412216711155 | erot = 1.72831089170459 | epot = -12.3162167308502 | etot = -8.13378367203411 +719000 ekin = 2.44845378812103 | erot = 1.69204638295129 | epot = -12.2742838422468 | etot = -8.13378367117444 +720000 ekin = 2.43656682429823 | erot = 1.65329012912613 | epot = -12.2236406239975 | etot = -8.13378367057317 +721000 ekin = 2.42365620510361 | erot = 1.61605001930567 | epot = -12.1734898947895 | etot = -8.1337836703802 +722000 ekin = 2.40904119934951 | erot = 1.58378410660753 | epot = -12.1266089765548 | etot = -8.13378367059771 +723000 ekin = 2.38647146985516 | erot = 1.55915433554635 | epot = -12.0794094764715 | etot = -8.13378367107003 +724000 ekin = 2.34659230992567 | erot = 1.54397640930162 | epot = -12.0243523907673 | etot = -8.13378367154003 +725000 ekin = 2.28077035570444 | erot = 1.53931973021413 | epot = -11.9538737576625 | etot = -8.13378367174393 +726000 ekin = 2.18489434263528 | erot = 1.54571264605969 | epot = -11.8643906602024 | etot = -8.13378367150746 +727000 ekin = 2.06179491768289 | erot = 1.5633964649543 | epot = -11.758975053444 | etot = -8.13378367080681 +728000 ekin = 1.92142302762616 | erot = 1.59252552389791 | epot = -11.6477322213134 | etot = -8.13378366978937 +729000 ekin = 1.77863161459621 | erot = 1.63318133799978 | epot = -11.5455966213317 | etot = -8.13378366873569 +730000 ekin = 1.64935549787773 | erot = 1.68520345518918 | epot = -11.4683426210493 | etot = -8.13378366798235 +731000 ekin = 1.54617340800501 | erot = 1.74777370763937 | epot = -11.4277307834144 | etot = -8.13378366776999 +732000 ekin = 1.47444012326081 | erot = 1.81876025838909 | epot = -11.4269840497984 | etot = -8.13378366814851 +733000 ekin = 1.43189319814282 | erot = 1.89484027034282 | epot = -11.4605171374877 | etot = -8.13378366900206 +734000 ekin = 1.41017780821054 | erot = 1.97174677425768 | epot = -11.5157082525344 | etot = -8.13378367006618 +735000 ekin = 1.39820849324506 | erot = 2.04483940823445 | epot = -11.5768315724903 | etot = -8.13378367101077 +736000 ekin = 1.38628872342334 | erot = 2.1098536340242 | epot = -11.6299260289958 | etot = -8.13378367154824 +737000 ekin = 1.36961596691125 | erot = 2.16355925927667 | epot = -11.6669588977375 | etot = -8.1337836715496 +738000 ekin = 1.34981044642444 | erot = 2.20404797657021 | epot = -11.6876420941064 | etot = -8.13378367111176 +739000 ekin = 1.3337265319971 | erot = 2.2305539577571 | epot = -11.6980641602564 | etot = -8.13378367050223 +740000 ekin = 1.33016419297185 | erot = 2.24303198932884 | epot = -11.7069798522888 | etot = -8.13378366998815 +741000 ekin = 1.34641052649907 | erot = 2.24189336877249 | epot = -11.7220875649481 | etot = -8.13378366967656 +742000 ekin = 1.38645577649848 | erot = 2.22809836951312 | epot = -11.7483378155403 | etot = -8.13378366952872 +743000 ekin = 1.45103879196092 | erot = 2.20332817129465 | epot = -11.7881506327621 | etot = -8.13378366950656 +744000 ekin = 1.53803120218869 | erot = 2.16985299830622 | epot = -11.8416678701973 | etot = -8.13378366970238 +745000 ekin = 1.64150939164176 | erot = 2.1298859597558 | epot = -11.9051790216537 | etot = -8.13378367025619 +746000 ekin = 1.75074962764572 | erot = 2.08470317829609 | epot = -11.9692364772076 | etot = -8.13378367126575 +747000 ekin = 1.84985303110975 | erot = 2.03398729131598 | epot = -12.0176239950655 | etot = -8.13378367263978 +748000 ekin = 1.91944439123733 | erot = 1.97579729236556 | epot = -12.0290253576753 | etot = -8.13378367407245 +749000 ekin = 1.94080211586985 | erot = 1.90728805389599 | epot = -11.9818738448629 | etot = -8.13378367509709 +750000 ekin = 1.90175708675931 | erot = 1.82602227398106 | epot = -11.8615630358818 | etot = -8.13378367514145 +751000 ekin = 1.80442251329553 | erot = 1.7321012366385 | epot = -11.6703074242626 | etot = -8.1337836743286 +752000 ekin = 1.66438096328611 | erot = 1.62791173822921 | epot = -11.4260763737947 | etot = -8.13378367227942 +753000 ekin = 1.50959112394715 | erot = 1.51791168435181 | epot = -11.1612864778799 | etot = -8.13378366958094 +754000 ekin = 1.37530205556033 | erot = 1.40846180206954 | epot = -10.9175475248713 | etot = -8.13378366724144 +755000 ekin = 1.29223158174908 | erot = 1.30628357856191 | epot = -10.732298826192 | etot = -8.13378366588102 +756000 ekin = 1.27251368864414 | erot = 1.21592403401206 | epot = -10.622221389115 | etot = -8.13378366645877 +757000 ekin = 1.30634776760889 | erot = 1.13861892039714 | epot = -10.5787503559372 | etot = -8.13378366793113 +758000 ekin = 1.37185376254184 | erot = 1.0735107376922 | epot = -10.5791481697226 | etot = -8.13378366948851 +759000 ekin = 1.44617278831012 | erot = 1.01897341841063 | epot = -10.598929877198 | etot = -8.13378367047723 +760000 ekin = 1.51270256479301 | erot = 0.973207034201039 | epot = -10.6196932701125 | etot = -8.13378367111847 +761000 ekin = 1.56039612702868 | erot = 0.934439072309874 | epot = -10.6286188703703 | etot = -8.13378367103177 +762000 ekin = 1.58948756764912 | erot = 0.901622731963184 | epot = -10.6248939700703 | etot = -8.13378367045796 +763000 ekin = 1.60810008603274 | erot = 0.874391507872529 | epot = -10.6162752635795 | etot = -8.13378366967423 +764000 ekin = 1.62768531424286 | erot = 0.852689319785657 | epot = -10.6141583029918 | etot = -8.13378366896324 +765000 ekin = 1.65693698085653 | erot = 0.836745239153095 | epot = -10.6274658895874 | etot = -8.13378366957773 +766000 ekin = 1.70304081025946 | erot = 0.827639758104824 | epot = -10.6644642391125 | etot = -8.13378367074825 +767000 ekin = 1.76603010804921 | erot = 0.819745786931532 | epot = -10.719559566308 | etot = -8.13378367132722 +768000 ekin = 1.83976621727627 | erot = 0.8139156067584 | epot = -10.7874654957375 | etot = -8.13378367170284 +769000 ekin = 1.91953928655908 | erot = 0.809315266595166 | epot = -10.8626382251527 | etot = -8.13378367199848 +770000 ekin = 2.00068337351959 | erot = 0.805269377194069 | epot = -10.9397364229423 | etot = -8.13378367222864 +771000 ekin = 2.07932607088732 | erot = 0.801470015537725 | epot = -11.0145797587942 | etot = -8.13378367236911 +772000 ekin = 2.15218258759755 | erot = 0.797728511840744 | epot = -11.0836947720117 | etot = -8.13378367257343 +773000 ekin = 2.21516346372988 | erot = 0.79376993216211 | epot = -11.1427170688153 | etot = -8.13378367292333 +774000 ekin = 2.26234547301551 | erot = 0.789120208322318 | epot = -11.1852493547456 | etot = -8.13378367340773 +775000 ekin = 2.28747440002057 | erot = 0.782940858117551 | epot = -11.2041989316468 | etot = -8.13378367350871 +776000 ekin = 2.28487294058628 | erot = 0.774236455828425 | epot = -11.1928930694851 | etot = -8.13378367307042 +777000 ekin = 2.25459623260422 | erot = 0.763986238595056 | epot = -11.1523661447081 | etot = -8.13378367350883 +778000 ekin = 2.19483848050509 | erot = 0.752926118473461 | epot = -11.0815482726341 | etot = -8.13378367365559 +779000 ekin = 2.10207554487389 | erot = 0.741428699334343 | epot = -10.9772879179051 | etot = -8.13378367369685 +780000 ekin = 1.975078446677 | erot = 0.730439747656369 | epot = -10.8393018678337 | etot = -8.1337836735003 +781000 ekin = 1.81624237982134 | erot = 0.720681720720675 | epot = -10.6707077731082 | etot = -8.13378367256618 +782000 ekin = 1.63737679983539 | erot = 0.713965531354133 | epot = -10.4851260026601 | etot = -8.13378367147054 +783000 ekin = 1.45327094383719 | erot = 0.712334775523592 | epot = -10.2993893897056 | etot = -8.1337836703448 +784000 ekin = 1.27931304174358 | erot = 0.717795316536906 | epot = -10.1308920276043 | etot = -8.1337836693238 +785000 ekin = 1.12953341815274 | erot = 0.732133377029229 | epot = -9.99545046371264 | etot = -8.13378366853067 +786000 ekin = 1.0148243180478 | erot = 0.75676028118304 | epot = -9.90536826728528 | etot = -8.13378366805444 +787000 ekin = 0.941643963842495 | erot = 0.792599099770748 | epot = -9.86802673154543 | etot = -8.13378366793219 +788000 ekin = 0.91151079635427 | erot = 0.840020856528208 | epot = -9.88531532101941 | etot = -8.13378366813693 +789000 ekin = 0.921376349365235 | erot = 0.89882735727821 | epot = -9.9539873752422 | etot = -8.13378366859875 +790000 ekin = 0.964654482915146 | erot = 0.968273092067122 | epot = -10.0667112442069 | etot = -8.13378366922462 +791000 ekin = 1.03261133425371 | erot = 1.04710148107764 | epot = -10.2134964852549 | etot = -8.13378366992355 +792000 ekin = 1.11580285055926 | erot = 1.13356945355193 | epot = -10.3831559747166 | etot = -8.13378367060541 +793000 ekin = 1.205280651357 | erot = 1.22546277764222 | epot = -10.5645271002539 | etot = -8.13378367125471 +794000 ekin = 1.29310700797017 | erot = 1.32020213138164 | epot = -10.7470928111806 | etot = -8.13378367182877 +795000 ekin = 1.37238467364513 | erot = 1.41513363977019 | epot = -10.9213019889598 | etot = -8.13378367554452 +796000 ekin = 1.40835913067749 | erot = 1.52971390357828 | epot = -11.0718567049054 | etot = -8.1337836706496 +797000 ekin = 1.45167190325167 | erot = 1.62512604236805 | epot = -11.2105816179713 | etot = -8.13378367235159 +798000 ekin = 1.48145722831546 | erot = 1.70064689495284 | epot = -11.315887795747 | etot = -8.13378367247869 +799000 ekin = 1.4955963332668 | erot = 1.76394329939599 | epot = -11.3933233050852 | etot = -8.13378367242244 +800000 ekin = 1.49744893756611 | erot = 1.8132729125825 | epot = -11.4445055223199 | etot = -8.13378367217132 +801000 ekin = 1.49251279282915 | erot = 1.84780559275317 | epot = -11.474102057285 | etot = -8.13378367170271 +802000 ekin = 1.48820480029493 | erot = 1.86779013866868 | epot = -11.4897786100776 | etot = -8.13378367111404 +803000 ekin = 1.49253566042966 | erot = 1.87451451170557 | epot = -11.5008338427234 | etot = -8.13378367058816 +804000 ekin = 1.5116603543289 | erot = 1.86997050315934 | epot = -11.5154145278236 | etot = -8.13378367033537 +805000 ekin = 1.54725262777174 | erot = 1.85635941635703 | epot = -11.5373957146226 | etot = -8.13378367049383 +806000 ekin = 1.59533620641404 | erot = 1.83572111156676 | epot = -11.5648409886255 | etot = -8.13378367064471 +807000 ekin = 1.64925672171952 | erot = 1.81037056531091 | epot = -11.5934109584119 | etot = -8.13378367138148 +808000 ekin = 1.69787116917717 | erot = 1.7813245959011 | epot = -11.6129794371751 | etot = -8.13378367209687 +809000 ekin = 1.73004744235811 | erot = 1.74897468679296 | epot = -11.6128058017335 | etot = -8.13378367258244 +810000 ekin = 1.73831051804067 | erot = 1.71353607859664 | epot = -11.585630270404 | etot = -8.13378367376665 +811000 ekin = 1.71623548899456 | erot = 1.6742846234257 | epot = -11.5243037859369 | etot = -8.13378367351661 +812000 ekin = 1.66416936453534 | erot = 1.63115164435859 | epot = -11.4291046817453 | etot = -8.13378367285134 +813000 ekin = 1.59176171308439 | erot = 1.58513406244348 | epot = -11.3106794473701 | etot = -8.13378367184222 +814000 ekin = 1.51369575693312 | erot = 1.53752063412374 | epot = -11.1850000616877 | etot = -8.13378367063089 +815000 ekin = 1.44735421380678 | erot = 1.48989097525809 | epot = -11.0710288584962 | etot = -8.13378366943134 +816000 ekin = 1.40949972397271 | erot = 1.44406671643183 | epot = -10.9873501088938 | etot = -8.13378366848926 +817000 ekin = 1.41268037619626 | erot = 1.40200084695678 | epot = -10.9484648911707 | etot = -8.13378366801771 +818000 ekin = 1.46212175577427 | erot = 1.36558649858982 | epot = -10.9614919224948 | etot = -8.13378366813073 +819000 ekin = 1.55434977582292 | erot = 1.33645466075966 | epot = -11.0245881053078 | etot = -8.13378366872519 +820000 ekin = 1.67879137032642 | erot = 1.31590146923918 | epot = -11.1284765091463 | etot = -8.1337836695807 +821000 ekin = 1.82107935880473 | erot = 1.30489182434882 | epot = -11.2597548535965 | etot = -8.13378367044299 +822000 ekin = 1.95294466690438 | erot = 1.31620699243495 | epot = -11.4029353289041 | etot = -8.13378366956477 +823000 ekin = 2.0744918329815 | erot = 1.34466437804004 | epot = -11.5529398817614 | etot = -8.13378367073983 +824000 ekin = 2.19907919101152 | erot = 1.36469015649287 | epot = -11.6975530184867 | etot = -8.13378367098235 +825000 ekin = 2.30563380731732 | erot = 1.39476757379007 | epot = -11.8341850523135 | etot = -8.13378367120606 +826000 ekin = 2.39103700934121 | erot = 1.43354131860341 | epot = -11.9583619997622 | etot = -8.13378367181753 +827000 ekin = 2.44908730431562 | erot = 1.47824975110643 | epot = -12.0611207278282 | etot = -8.13378367240619 +828000 ekin = 2.47400495189244 | erot = 1.5253685887777 | epot = -12.1331572137356 | etot = -8.13378367306547 +829000 ekin = 2.46026919524429 | erot = 1.57083290056531 | epot = -12.1648857694093 | etot = -8.13378367359971 +830000 ekin = 2.40417117545801 | erot = 1.61070673373864 | epot = -12.1486615829869 | etot = -8.13378367379024 +831000 ekin = 2.30626797380524 | erot = 1.6420689276996 | epot = -12.0821205749497 | etot = -8.13378367344486 +832000 ekin = 2.17314973457071 | erot = 1.6637889533296 | epot = -11.9707223604975 | etot = -8.13378367259718 +833000 ekin = 2.01667882998926 | erot = 1.67684011591486 | epot = -11.827302617307 | etot = -8.1337836714029 +834000 ekin = 1.85232718441155 | erot = 1.68370832895273 | epot = -11.669819183454 | etot = -8.13378367008967 +835000 ekin = 1.69616282491266 | erot = 1.68768571766349 | epot = -11.5176322116632 | etot = -8.13378366908707 +836000 ekin = 1.56059049290232 | erot = 1.69176136009187 | epot = -11.3861355304323 | etot = -8.13378367743811 +837000 ekin = 1.4649469150044 | erot = 1.67922598577313 | epot = -11.2779565658821 | etot = -8.13378366510453 +838000 ekin = 1.41623376457433 | erot = 1.68359587928439 | epot = -11.2336133181127 | etot = -8.13378367425399 +839000 ekin = 1.38164226012672 | erot = 1.69827238734037 | epot = -11.2136983220805 | etot = -8.13378367461343 +840000 ekin = 1.37281419715513 | erot = 1.71791872248084 | epot = -11.2245165947373 | etot = -8.13378367510138 +841000 ekin = 1.38251849193881 | erot = 1.74222357841543 | epot = -11.2585257459448 | etot = -8.13378367559059 +842000 ekin = 1.40440815942035 | erot = 1.77053653191625 | epot = -11.308728367384 | etot = -8.13378367604745 +843000 ekin = 1.43288889925859 | erot = 1.80208713634726 | epot = -11.3687597120877 | etot = -8.13378367648181 +844000 ekin = 1.46337505814903 | erot = 1.83581425236187 | epot = -11.4329729874354 | etot = -8.13378367692452 +845000 ekin = 1.49225138963089 | erot = 1.87011931155121 | epot = -11.4961543785795 | etot = -8.13378367739744 +846000 ekin = 1.51675477462874 | erot = 1.90271354930936 | epot = -11.5532520018099 | etot = -8.13378367787183 +847000 ekin = 1.53514567571852 | erot = 1.93076451181253 | epot = -11.5996938657532 | etot = -8.13378367822212 +848000 ekin = 1.54758817139767 | erot = 1.95149729782707 | epot = -11.6328691474788 | etot = -8.1337836782541 +849000 ekin = 1.55740275309144 | erot = 1.96313933265 | epot = -11.6543257635983 | etot = -8.13378367785683 +850000 ekin = 1.57132389421101 | erot = 1.96572299084975 | epot = -11.6708305622435 | etot = -8.13378367718269 +851000 ekin = 1.59707563452676 | erot = 1.96110149893909 | epot = -11.6919608101049 | etot = -8.13378367663905 +852000 ekin = 1.6386535081545 | erot = 1.95197424613878 | epot = -11.7244114309664 | etot = -8.13378367667315 +853000 ekin = 1.69191652813023 | erot = 1.94037118809899 | epot = -11.7660713936989 | etot = -8.1337836774697 +854000 ekin = 1.74370784145889 | erot = 1.92645693893931 | epot = -11.8039484591072 | etot = -8.13378367870896 +855000 ekin = 1.77620146948086 | erot = 1.90847432090069 | epot = -11.8184594703326 | etot = -8.13378367995108 +856000 ekin = 1.77433273184065 | erot = 1.88315818057335 | epot = -11.7912745929164 | etot = -8.13378368050239 +857000 ekin = 1.73346273147091 | erot = 1.84735528776312 | epot = -11.7146016992328 | etot = -8.13378367999875 +858000 ekin = 1.66317903315863 | erot = 1.79946643728795 | epot = -11.5964291489817 | etot = -8.13378367853512 +859000 ekin = 1.58513293473523 | erot = 1.74007953905842 | epot = -11.4589961504119 | etot = -8.13378367661827 +860000 ekin = 1.52581941740006 | erot = 1.67168470802684 | epot = -11.3312878003291 | etot = -8.13378367490221 +861000 ekin = 1.50775028679288 | erot = 1.59782760969369 | epot = -11.2393615703528 | etot = -8.1337836738662 +862000 ekin = 1.54306866321957 | erot = 1.52225954467352 | epot = -11.1991118815402 | etot = -8.13378367364711 +863000 ekin = 1.63171594625002 | erot = 1.44845127786619 | epot = -11.2139508982038 | etot = -8.13378367408762 +864000 ekin = 1.76367870712172 | erot = 1.37946094115355 | epot = -11.2769233231883 | etot = -8.13378367491307 +865000 ekin = 1.92306452976728 | erot = 1.31796433815998 | epot = -11.374812543797 | etot = -8.13378367586979 +866000 ekin = 2.09215456373456 | erot = 1.26628926087244 | epot = -11.492227501168 | etot = -8.13378367656101 +867000 ekin = 2.2555870663093 | erot = 1.22649711226227 | epot = -11.6158678558662 | etot = -8.13378367729465 +868000 ekin = 2.40057443573636 | erot = 1.20017706622215 | epot = -11.7345351797559 | etot = -8.13378367779738 +869000 ekin = 2.51819395203098 | erot = 1.18842552010846 | epot = -11.8404031502132 | etot = -8.13378367807373 +870000 ekin = 2.60380767615723 | erot = 1.19178595747267 | epot = -11.9293773118501 | etot = -8.13378367822019 +871000 ekin = 2.65597330530642 | erot = 1.21008900212213 | epot = -11.9998459857543 | etot = -8.13378367832573 +872000 ekin = 2.67413391791353 | erot = 1.24223617503019 | epot = -12.0501537716762 | etot = -8.13378367873251 +873000 ekin = 2.6552381335266 | erot = 1.28590823805749 | epot = -12.0749300509471 | etot = -8.13378367936302 +874000 ekin = 2.59426343772232 | erot = 1.33769628235099 | epot = -12.0657434000994 | etot = -8.13378368002606 +875000 ekin = 2.48661885046081 | erot = 1.39359938817273 | epot = -12.014001918994 | etot = -8.13378368036042 +876000 ekin = 2.33257163459597 | erot = 1.4498598457216 | epot = -11.9162151603149 | etot = -8.13378367999738 +877000 ekin = 2.141517317418 | erot = 1.50380376864633 | epot = -11.7791047648915 | etot = -8.13378367882715 +878000 ekin = 1.93283200512491 | erot = 1.55419737778086 | epot = -11.6208130600935 | etot = -8.13378367718774 +879000 ekin = 1.73117573768839 | erot = 1.60084517567798 | epot = -11.4658045891139 | etot = -8.13378367574752 +880000 ekin = 1.5578715146681 | erot = 1.64373016660559 | epot = -11.3353853563275 | etot = -8.1337836750538 +881000 ekin = 1.42384142296435 | erot = 1.68244604719099 | epot = -11.240071145286 | etot = -8.1337836751306 +882000 ekin = 1.32893688638413 | erot = 1.71640874333306 | epot = -11.1791293052726 | etot = -8.13378367555537 +883000 ekin = 1.26714280251856 | erot = 1.74554143078467 | epot = -11.1464679090328 | etot = -8.13378367572956 +884000 ekin = 1.23268823981684 | erot = 1.77071758435451 | epot = -11.1371895001203 | etot = -8.13378367594895 +885000 ekin = 1.22008849613112 | erot = 1.79312166866591 | epot = -11.1469938409055 | etot = -8.13378367610844 +886000 ekin = 1.22532479936357 | erot = 1.81382116072379 | epot = -11.1729296363289 | etot = -8.13378367624153 +887000 ekin = 1.2449454811134 | erot = 1.83336039664062 | epot = -11.2120895542198 | etot = -8.1337836764658 +888000 ekin = 1.27500212867653 | erot = 1.8516886713632 | epot = -11.2604744767923 | etot = -8.13378367675256 +889000 ekin = 1.31152735186358 | erot = 1.86844690163024 | epot = -11.3137579305996 | etot = -8.13378367710575 +890000 ekin = 1.3498631749174 | erot = 1.88304641091815 | epot = -11.3666932633624 | etot = -8.13378367752689 +891000 ekin = 1.38390530385042 | erot = 1.89468392947328 | epot = -11.412372911412 | etot = -8.13378367808832 +892000 ekin = 1.40569395920114 | erot = 1.9022674868734 | epot = -11.4417451250871 | etot = -8.13378367901258 +893000 ekin = 1.40448288885454 | erot = 1.90432470815783 | epot = -11.4425912767175 | etot = -8.13378367970511 +894000 ekin = 1.37144289301693 | erot = 1.89954369089987 | epot = -11.4047702639074 | etot = -8.1337836799906 +895000 ekin = 1.30348485835023 | erot = 1.88750423026719 | epot = -11.3247727647944 | etot = -8.133783676177 +896000 ekin = 1.22187336940036 | erot = 1.8707106171673 | epot = -11.2263676620824 | etot = -8.13378367551471 +897000 ekin = 1.1475484574015 | erot = 1.8526380388531 | epot = -11.1339701707606 | etot = -8.13378367450598 +898000 ekin = 1.08944016615085 | erot = 1.83653761372357 | epot = -11.0597614537982 | etot = -8.13378367392382 +899000 ekin = 1.05403951137015 | erot = 1.82413022669427 | epot = -11.0119534116562 | etot = -8.13378367359175 +900000 ekin = 1.04500203331437 | erot = 1.81619426355301 | epot = -10.9949799704688 | etot = -8.13378367360146 +901000 ekin = 1.06222206923137 | erot = 1.81234403117871 | epot = -11.0083497743367 | etot = -8.13378367392657 +902000 ekin = 1.10209713925585 | erot = 1.81111462924797 | epot = -11.0469954429571 | etot = -8.13378367445329 +903000 ekin = 1.15876030901198 | erot = 1.81037876583237 | epot = -11.1029227498745 | etot = -8.13378367503018 +904000 ekin = 1.22532881859542 | erot = 1.80797942323846 | epot = -11.1670919178021 | etot = -8.13378367596819 +905000 ekin = 1.29206809095771 | erot = 1.80250391202481 | epot = -11.228355679448 | etot = -8.13378367646547 +906000 ekin = 1.35183435818773 | erot = 1.79300035920579 | epot = -11.2786183941511 | etot = -8.13378367675755 +907000 ekin = 1.39979991832311 | erot = 1.77946415970531 | epot = -11.3130477549902 | etot = -8.13378367696177 +908000 ekin = 1.43268044809292 | erot = 1.76253539552682 | epot = -11.3289995206312 | etot = -8.13378367701141 +909000 ekin = 1.44897967392585 | erot = 1.74341748030413 | epot = -11.3261808311167 | etot = -8.13378367688676 +910000 ekin = 1.44937912518518 | erot = 1.72390580405004 | epot = -11.3070686057931 | etot = -8.13378367655785 +911000 ekin = 1.43727654048153 | erot = 1.70617572376328 | epot = -11.2772359402954 | etot = -8.13378367605061 +912000 ekin = 1.41843448710304 | erot = 1.69263823219248 | epot = -11.2448563947427 | etot = -8.13378367544719 +913000 ekin = 1.40006194636186 | erot = 1.68549440968357 | epot = -11.2193400309129 | etot = -8.1337836748675 +914000 ekin = 1.38958826680245 | erot = 1.68634774644459 | epot = -11.2097196877205 | etot = -8.1337836744735 +915000 ekin = 1.39244842079852 | erot = 1.69595180430484 | epot = -11.2221838995188 | etot = -8.1337836744154 +916000 ekin = 1.41015014913687 | erot = 1.71401831966597 | epot = -11.257952143573 | etot = -8.13378367477015 +917000 ekin = 1.43929629826323 | erot = 1.73916764021605 | epot = -11.3122476139723 | etot = -8.13378367549302 +918000 ekin = 1.4722794295836 | erot = 1.76903078869455 | epot = -11.3750938946781 | etot = -8.1337836764 +919000 ekin = 1.49986621867062 | erot = 1.80052098874725 | epot = -11.4341708846036 | etot = -8.13378367718575 +920000 ekin = 1.51501277168815 | erot = 1.83027923270359 | epot = -11.4790756819828 | etot = -8.13378367759109 +921000 ekin = 1.50567012560593 | erot = 1.85806253143217 | epot = -11.4975163338839 | etot = -8.13378367684584 +922000 ekin = 1.50530570212432 | erot = 1.88405749209565 | epot = -11.5231468708402 | etot = -8.13378367662025 +923000 ekin = 1.51005072163659 | erot = 1.89398296785835 | epot = -11.5378173653492 | etot = -8.13378367585429 +924000 ekin = 1.52928061110808 | erot = 1.89561779723843 | epot = -11.558682083782 | etot = -8.13378367543545 +925000 ekin = 1.56873673242218 | erot = 1.88910082671996 | epot = -11.5916212348592 | etot = -8.13378367571709 +926000 ekin = 1.62371911797747 | erot = 1.87429650796065 | epot = -11.6317993026205 | etot = -8.13378367668236 +927000 ekin = 1.67952368621566 | erot = 1.85068760963458 | epot = -11.663994973807 | etot = -8.13378367795674 +928000 ekin = 1.71651231863953 | erot = 1.81783745906732 | epot = -11.6681334567389 | etot = -8.13378367903208 +929000 ekin = 1.71702542898816 | erot = 1.77614095822328 | epot = -11.6269500667182 | etot = -8.13378367950679 +930000 ekin = 1.67099557122645 | erot = 1.72742889265358 | epot = -11.5322081430821 | etot = -8.13378367920211 +931000 ekin = 1.57874461805286 | erot = 1.67513458336157 | epot = -11.3876628795813 | etot = -8.13378367816685 +932000 ekin = 1.4507920755465 | erot = 1.62392798812581 | epot = -11.2085037402974 | etot = -8.13378367662505 +933000 ekin = 1.30531755369149 | erot = 1.57894109557251 | epot = -11.0180423241588 | etot = -8.13378367489477 +934000 ekin = 1.16422088055465 | erot = 1.54485802719546 | epot = -10.8428625810454 | etot = -8.13378367329525 +935000 ekin = 1.04864497195189 | erot = 1.5250920918049 | epot = -10.7075207359171 | etot = -8.13378367216033 +936000 ekin = 0.974709275907845 | erot = 1.52116328113893 | epot = -10.6296562287295 | etot = -8.13378367168275 +937000 ekin = 0.950462281728795 | erot = 1.53244919754867 | epot = -10.6166951512348 | etot = -8.13378367195737 +938000 ekin = 0.974421294247563 | erot = 1.55616007284456 | epot = -10.6643650400328 | etot = -8.13378367294068 +939000 ekin = 1.03606886914207 | erot = 1.58755449810235 | epot = -10.7574070416974 | etot = -8.13378367445297 +940000 ekin = 1.11826841163644 | erot = 1.62042989252328 | epot = -10.8724819803543 | etot = -8.13378367619459 +941000 ekin = 1.20122028754373 | erot = 1.64794232268583 | epot = -10.9829462880145 | etot = -8.1337836777849 +942000 ekin = 1.26717763871503 | erot = 1.66371924010786 | epot = -11.0646805577046 | etot = -8.1337836788817 +943000 ekin = 1.3050921263636 | erot = 1.66314531322851 | epot = -11.1020211187136 | etot = -8.13378367912151 +944000 ekin = 1.31392378036222 | erot = 1.64449670959754 | epot = -11.0922041684753 | etot = -8.13378367851557 +945000 ekin = 1.30237464583948 | erot = 1.60929976264344 | epot = -11.04545808583 | etot = -8.13378367734709 +946000 ekin = 1.28506402630223 | erot = 1.56181036915073 | epot = -10.9806580715648 | etot = -8.13378367611187 +947000 ekin = 1.27634123347521 | erot = 1.50774431563436 | epot = -10.9178692243886 | etot = -8.133783675279 +948000 ekin = 1.28467886415746 | erot = 1.45281196766794 | epot = -10.8712745068899 | etot = -8.13378367506454 +949000 ekin = 1.31037739981839 | erot = 1.40157240050898 | epot = -10.8457334757007 | etot = -8.13378367537332 +950000 ekin = 1.34722619727445 | erot = 1.35688689258473 | epot = -10.8378967657852 | etot = -8.13378367592597 +951000 ekin = 1.38650860359963 | erot = 1.31991932915849 | epot = -10.8402116091881 | etot = -8.13378367643003 +952000 ekin = 1.42144708600024 | erot = 1.29081153261565 | epot = -10.8460422952464 | etot = -8.13378367663051 +953000 ekin = 1.44882630049243 | erot = 1.26905800932661 | epot = -10.8516679865683 | etot = -8.13378367674927 +954000 ekin = 1.46839021309569 | erot = 1.25288008944085 | epot = -10.8550539791095 | etot = -8.13378367657292 +955000 ekin = 1.48389177819301 | erot = 1.24071488903617 | epot = -10.858390343506 | etot = -8.13378367627686 +956000 ekin = 1.50041048021928 | erot = 1.23152279379181 | epot = -10.8657169500894 | etot = -8.13378367607827 +957000 ekin = 1.52124213198277 | erot = 1.2248104766171 | epot = -10.8798362846954 | etot = -8.13378367609549 +958000 ekin = 1.54632228951779 | erot = 1.22051885586618 | epot = -10.9006248216425 | etot = -8.13378367625849 +959000 ekin = 1.5732429585497 | erot = 1.2189190985513 | epot = -10.9259457334718 | etot = -8.1337836763708 +960000 ekin = 1.59969207484939 | erot = 1.22060655465072 | epot = -10.9540823058879 | etot = -8.13378367638774 +961000 ekin = 1.62253442120938 | erot = 1.22677322860071 | epot = -10.9830913260732 | etot = -8.13378367626306 +962000 ekin = 1.64127230246638 | erot = 1.23851880553052 | epot = -11.0135747841204 | etot = -8.13378367612348 +963000 ekin = 1.65616191530707 | erot = 1.25678968557686 | epot = -11.0467352770293 | etot = -8.13378367614533 +964000 ekin = 1.66566514878509 | erot = 1.28218253465312 | epot = -11.0816313596854 | etot = -8.13378367624715 +965000 ekin = 1.66770285413704 | erot = 1.3145546426696 | epot = -11.1160411733802 | etot = -8.13378367657354 +966000 ekin = 1.65810694801932 | erot = 1.35314679620483 | epot = -11.1450374210337 | etot = -8.13378367680953 +967000 ekin = 1.63401913429882 | erot = 1.39653020162862 | epot = -11.1643330128601 | etot = -8.1337836769327 +968000 ekin = 1.59493849996686 | erot = 1.44254096556363 | epot = -11.1712631425958 | etot = -8.13378367706529 +969000 ekin = 1.54116623449113 | erot = 1.48830566532954 | epot = -11.1632555771591 | etot = -8.13378367733845 +970000 ekin = 1.4719525052895 | erot = 1.53048571058931 | epot = -11.1362218935876 | etot = -8.13378367770882 +971000 ekin = 1.38571362496392 | erot = 1.56593199218658 | epot = -11.0854292947599 | etot = -8.13378367760946 +972000 ekin = 1.28446124080782 | erot = 1.59277024357702 | epot = -11.0110151618351 | etot = -8.13378367745027 +973000 ekin = 1.17320808804033 | erot = 1.61049478778007 | epot = -10.9174865525069 | etot = -8.13378367668655 +974000 ekin = 1.06313421672607 | erot = 1.62023440931496 | epot = -10.8171523014627 | etot = -8.1337836754217 +975000 ekin = 0.970987627773263 | erot = 1.62445058232732 | epot = -10.7292218841971 | etot = -8.13378367409648 +976000 ekin = 0.913517832896917 | erot = 1.62592321152395 | epot = -10.6732247177148 | etot = -8.13378367329392 +977000 ekin = 0.900210296281933 | erot = 1.62660680876215 | epot = -10.6606007784181 | etot = -8.13378367337401 +978000 ekin = 0.928774957734405 | erot = 1.62702793017349 | epot = -10.6895865621565 | etot = -8.13378367424864 +979000 ekin = 0.986309688615544 | erot = 1.62661906277886 | epot = -10.7467124267463 | etot = -8.13378367535186 +980000 ekin = 1.05604184509069 | erot = 1.62477777772944 | epot = -10.8146032989454 | etot = -8.13378367612524 +981000 ekin = 1.12469745172871 | erot = 1.62193499957867 | epot = -10.8804161275922 | etot = -8.13378367628486 +982000 ekin = 1.18655422485744 | erot = 1.61989865506831 | epot = -10.9402365558265 | etot = -8.13378367590075 +983000 ekin = 1.24323393324142 | erot = 1.62138932885757 | epot = -10.9984069373473 | etot = -8.1337836752483 +984000 ekin = 1.30072892338428 | erot = 1.62917854698298 | epot = -11.0636911449926 | etot = -8.13378367462536 +985000 ekin = 1.36575798911899 | erot = 1.64530549626705 | epot = -11.1448471596467 | etot = -8.13378367426062 +986000 ekin = 1.44269014494577 | erot = 1.67060135317286 | epot = -11.2470751724194 | etot = -8.13378367430079 +987000 ekin = 1.53139017700859 | erot = 1.70450616299349 | epot = -11.3696800148167 | etot = -8.13378367481465 +988000 ekin = 1.62542516970506 | erot = 1.74490462806446 | epot = -11.5041134736236 | etot = -8.13378367585409 +989000 ekin = 1.7097331432548 | erot = 1.78758053809196 | epot = -11.6310973585289 | etot = -8.13378367718214 +990000 ekin = 1.7683499056324 | erot = 1.8285480090496 | epot = -11.7306815930646 | etot = -8.13378367838265 +991000 ekin = 1.78717585085268 | erot = 1.86445265595412 | epot = -11.7854121858802 | etot = -8.13378367907336 +992000 ekin = 1.75808068859759 | erot = 1.89344947202214 | epot = -11.7853138396523 | etot = -8.13378367903258 +993000 ekin = 1.68149922524448 | erot = 1.91587778986002 | epot = -11.7311606933815 | etot = -8.13378367827695 +994000 ekin = 1.56634005423023 | erot = 1.93428820616986 | epot = -11.6344119373831 | etot = -8.13378367698301 +995000 ekin = 1.42807354993205 | erot = 1.95281321298946 | epot = -11.5146704383349 | etot = -8.13378367541341 +996000 ekin = 1.28578074359379 | erot = 1.97614374534584 | epot = -11.3957081628235 | etot = -8.1337836738839 +997000 ekin = 1.15849050625869 | erot = 2.00849321119135 | epot = -11.3007673901264 | etot = -8.13378367267635 +998000 ekin = 1.06172554938436 | erot = 2.05288173975883 | epot = -11.248390961091 | etot = -8.13378367194784 +999000 ekin = 1.00534864058225 | erot = 2.1108335144693 | epot = -11.2499658267879 | etot = -8.13378367173635 +1000000 ekin = 0.992888355159924 | erot = 2.18232107200368 | epot = -11.3089930991865 | etot = -8.13378367202294 + 1000000 0.073547286 -1.1520387 0.021139403 -1.0316105 -4.7686302e-05 64000 +Loop time of 16.9184 on 1 procs for 1000000 steps with 10 atoms + +Performance: 51068.728 tau/day, 59107.325 timesteps/s +99.7% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 14.164 | 14.164 | 14.164 | 0.0 | 83.72 +Bond | 0.59031 | 0.59031 | 0.59031 | 0.0 | 3.49 +Neigh | 0.006119 | 0.006119 | 0.006119 | 0.0 | 0.04 +Comm | 0.33057 | 0.33057 | 0.33057 | 0.0 | 1.95 +Output | 0.094999 | 0.094999 | 0.094999 | 0.0 | 0.56 +Modify | 1.4671 | 1.4671 | 1.4671 | 0.0 | 8.67 +Other | | 0.265 | | | 1.57 + +Nlocal: 10.0000 ave 10 max 10 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0.00000 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 37.0000 ave 37 max 37 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 37 +Ave neighs/atom = 3.7000000 +Ave special neighs/atom = 3.6000000 +Neighbor list builds = 1000 +Dangerous builds = 0 + +write_data last_config.${number}.* nocoeff +write_data last_config.3.* nocoeff +System init for write_data ... +#write_restart last_config.${number}.* +Total wall time: 0:00:16 diff --git a/examples/PACKAGES/cgdna/examples/oxDNA2/duplex3/log.2Jul21.duplex3.g++.4 b/examples/PACKAGES/cgdna/examples/oxDNA2/duplex3/log.2Jul21.duplex3.g++.4 new file mode 100644 index 0000000000..a197afadb9 --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/oxDNA2/duplex3/log.2Jul21.duplex3.g++.4 @@ -0,0 +1,1181 @@ +LAMMPS (2 Jul 2021) +variable number equal 3 +variable ofreq equal 1000 +variable efreq equal 1000 +variable T equal 0.1 +variable rhos equal 0.2 + +units lj + +dimension 3 + +newton on + +boundary p p p + +atom_style hybrid bond ellipsoid oxdna +WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (../atom_vec_hybrid.cpp:157) +atom_modify sort 0 1.0 + +# Pair interactions require lists of neighbours to be calculated +neighbor 2.0 bin +neigh_modify every 1 delay 0 check yes + +read_data data.duplex3 +Reading data file ... + orthogonal box = (-20.000000 -20.000000 -20.000000) to (20.000000 20.000000 20.000000) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 10 atoms + reading velocities ... + 10 velocities + scanning bonds ... + 1 = max bonds/atom + 10 ellipsoids + reading bonds ... + 8 bonds +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 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 = 0.001 seconds + read_data CPU = 0.005 seconds + +set atom * mass 1.0 +Setting atom values ... + 10 settings made for mass + +group all type 1 4 +10 atoms in group all + +# oxDNA2 bond interactions - FENE backbone +bond_style oxdna2/fene +bond_coeff * 2.0 0.25 0.7564 +special_bonds lj 0 1 1 +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 1 1 + special bond factors coul: 0 0 0 + 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 = 0.000 seconds + +# oxDNA2 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 0.75 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 0.75 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} ${rhos} 0.815 +pair_coeff * * oxdna2/dh 0.1 ${rhos} 0.815 +pair_coeff * * oxdna2/dh 0.1 0.2 0.815 + +# NVE ensemble +fix 1 all nve/asphere +#fix 2 all langevin ${T} ${T} 2.5 457145 angmom 10 + +timestep 1e-5 + +#comm_style tiled +fix 3 all balance 1000 1.03 shift xyz 10 1.03 +comm_modify cutoff 3.8 + +compute quat all property/atom quatw quati quatj quatk + +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}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump out all custom 1000 out.${number}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump out all custom 1000 out.3.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump_modify out sort id +dump_modify out format line "%d %d %d %22.15le %22.15le %22.15le %d %d %d %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le" + +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 = 5.6389877 + ghost atom cutoff = 5.6389877 + binsize = 2.8194939, bins = 15 15 15 + 5 neighbor lists, perpetual/occasional/extra = 5 0 0 + (1) pair oxdna2/excv, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard + (2) pair oxdna2/hbond, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (3) pair oxdna2/xstk, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (4) pair oxdna2/coaxstk, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (5) pair oxdna2/dh, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +WARNING: Communication cutoff adjusted to 5.638987723814632 (../comm.cpp:739) +0 ekin = 1.18025158324274 | erot = 2.17908479136507 | epot = -11.4931199991265 | etot = -8.13378362451868 +Per MPI rank memory allocation (min/avg/max) = 9.194 | 9.195 | 9.196 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 0 0.087426043 -1.2259004 0.076588446 -1.0312868 -7.7802026e-06 64000 +1000 ekin = 1.08696491147664 | erot = 2.23197650714075 | epot = -11.452725042513 | etot = -8.13378362389561 +2000 ekin = 1.01265115460251 | erot = 2.29132031278141 | epot = -11.4377550908153 | etot = -8.13378362343137 +3000 ekin = 0.964951920610342 | erot = 2.35614244814783 | epot = -11.4548779921655 | etot = -8.13378362340729 +4000 ekin = 0.945861179227058 | erot = 2.42482489276793 | epot = -11.5044696957622 | etot = -8.13378362376717 +5000 ekin = 0.952186940161504 | erot = 2.49508744948286 | epot = -11.5810580140497 | etot = -8.13378362440532 +6000 ekin = 0.976836955567211 | erot = 2.56435791368455 | epot = -11.6749784943528 | etot = -8.13378362510108 +7000 ekin = 1.01151727363089 | erot = 2.63034980765841 | epot = -11.7756507069157 | etot = -8.13378362562635 +8000 ekin = 1.04963768886881 | erot = 2.69159648304403 | epot = -11.8750177977506 | etot = -8.13378362583779 +9000 ekin = 1.08831406483909 | erot = 2.7476875765064 | epot = -11.9697852671577 | etot = -8.13378362581222 +10000 ekin = 1.1276989465442 | erot = 2.79881902231421 | epot = -12.0603015945015 | etot = -8.13378362564307 +11000 ekin = 1.16997706279087 | erot = 2.84539220453503 | epot = -12.1491528928088 | etot = -8.13378362548286 +12000 ekin = 1.21772825403559 | erot = 2.88753582693542 | epot = -12.2390477064188 | etot = -8.13378362544779 +13000 ekin = 1.27247277648631 | erot = 2.92478423931377 | epot = -12.3310406413903 | etot = -8.13378362559027 +14000 ekin = 1.33384628320076 | erot = 2.95599632290761 | epot = -12.4236262320194 | etot = -8.13378362591099 +15000 ekin = 1.39936071611668 | erot = 2.97947113417331 | epot = -12.5126154766852 | etot = -8.13378362639519 +16000 ekin = 1.46443870928027 | erot = 2.99312358077428 | epot = -12.5913459174141 | etot = -8.13378362735951 +17000 ekin = 1.52113741921511 | erot = 2.99430260105833 | epot = -12.6492236482457 | etot = -8.13378362797221 +18000 ekin = 1.56143918576788 | erot = 2.98098620608842 | epot = -12.6762090203243 | etot = -8.13378362846798 +19000 ekin = 1.57873438318795 | erot = 2.95206674454555 | epot = -12.6645847564925 | etot = -8.13378362875896 +20000 ekin = 1.5684134805379 | erot = 2.90735147312956 | epot = -12.6095485824457 | etot = -8.13378362877826 +21000 ekin = 1.52886464109306 | erot = 2.84765291368977 | epot = -12.5103011832755 | etot = -8.13378362849271 +22000 ekin = 1.46209217703486 | erot = 2.77478397647197 | epot = -12.3706597813888 | etot = -8.13378362788196 +23000 ekin = 1.37376733102671 | erot = 2.69155728313726 | epot = -12.19910824124 | etot = -8.13378362707598 +24000 ekin = 1.2726210989079 | erot = 2.60118350194755 | epot = -12.0075882269999 | etot = -8.13378362614448 +25000 ekin = 1.16926502294374 | erot = 2.50703692695189 | epot = -11.8100855751045 | etot = -8.13378362520882 +26000 ekin = 1.0747148994514 | erot = 2.41235840152813 | epot = -11.6208569253575 | etot = -8.13378362437793 +27000 ekin = 0.998982995755802 | erot = 2.31997753232675 | epot = -11.4527441518068 | etot = -8.13378362372427 +28000 ekin = 0.950065052892287 | erot = 2.23215621537587 | epot = -11.3160048915418 | etot = -8.13378362327369 +29000 ekin = 0.933483801722537 | erot = 2.15056100102974 | epot = -11.2178284257647 | etot = -8.13378362301238 +30000 ekin = 0.952335164335975 | erot = 2.07633501131221 | epot = -11.1624537985557 | etot = -8.13378362290752 +31000 ekin = 1.00761822011308 | erot = 2.01025995539433 | epot = -11.1516617984318 | etot = -8.13378362292438 +32000 ekin = 1.0985902731647 | erot = 1.95287201474931 | epot = -11.1852459109706 | etot = -8.13378362305661 +33000 ekin = 1.22296348257683 | erot = 1.90442653272443 | epot = -11.2611736386123 | etot = -8.13378362331101 +34000 ekin = 1.37683793249572 | erot = 1.86498336105431 | epot = -11.3756049172809 | etot = -8.13378362373086 +35000 ekin = 1.55422271443446 | erot = 1.83436013830194 | epot = -11.5223664771472 | etot = -8.13378362441081 +36000 ekin = 1.74589607048132 | erot = 1.81205442227468 | epot = -11.6917341182487 | etot = -8.13378362549269 +37000 ekin = 1.93777565280851 | erot = 1.79705197600555 | epot = -11.8686112558402 | etot = -8.13378362702612 +38000 ekin = 2.11051089015033 | erot = 1.78782890330243 | epot = -12.0321234221669 | etot = -8.13378362871418 +39000 ekin = 2.243214825885 | erot = 1.78271510837241 | epot = -12.1597135641246 | etot = -8.13378362986722 +40000 ekin = 2.32146151921631 | erot = 1.78073283005134 | epot = -12.2359779791649 | etot = -8.13378362989725 +41000 ekin = 2.34386750101373 | erot = 1.78241563043123 | epot = -12.2600667603299 | etot = -8.13378362888493 +42000 ekin = 2.32118218527075 | erot = 1.78979050959087 | epot = -12.2447563223398 | etot = -8.13378362747816 +43000 ekin = 2.26309111555125 | erot = 1.80539262076482 | epot = -12.2022673943963 | etot = -8.13378365808021 +44000 ekin = 2.15856242114809 | erot = 1.84609032619615 | epot = -12.1384363880308 | etot = -8.13378364068658 +45000 ekin = 2.08936731003487 | erot = 1.88904724563043 | epot = -12.1121981822921 | etot = -8.13378362662681 +46000 ekin = 1.99646115970022 | erot = 1.93503982400429 | epot = -12.0652846104763 | etot = -8.1337836267718 +47000 ekin = 1.89712577412015 | erot = 1.98806984898585 | epot = -12.0189792501524 | etot = -8.13378362704636 +48000 ekin = 1.79036864863072 | erot = 2.04496273496234 | epot = -11.9691150108766 | etot = -8.13378362728355 +49000 ekin = 1.67630116263911 | erot = 2.10216327906906 | epot = -11.9122480690704 | etot = -8.13378362736221 +50000 ekin = 1.55727015247045 | erot = 2.15637892895976 | epot = -11.8474327086503 | etot = -8.13378362722008 +51000 ekin = 1.4381743370913 | erot = 2.20514040032689 | epot = -11.7770983642844 | etot = -8.13378362686622 +52000 ekin = 1.32596547232163 | erot = 2.24710946474999 | epot = -11.7068585634504 | etot = -8.13378362637881 +53000 ekin = 1.22848082922903 | erot = 2.28204759210372 | epot = -11.6443120472107 | etot = -8.13378362587798 +54000 ekin = 1.15295119316259 | erot = 2.3104993393988 | epot = -11.5972341580452 | etot = -8.13378362548376 +55000 ekin = 1.10463170766313 | erot = 2.33334681406831 | epot = -11.571762147013 | etot = -8.13378362528157 +56000 ekin = 1.08590799517315 | erot = 2.35139880092321 | epot = -11.5710904214037 | etot = -8.13378362530734 +57000 ekin = 1.09599893485478 | erot = 2.36511154450522 | epot = -11.5948941049138 | etot = -8.1337836255538 +58000 ekin = 1.13119803470991 | erot = 2.37445830578809 | epot = -11.6394399664723 | etot = -8.13378362597432 +59000 ekin = 1.18549837183894 | erot = 2.37891691863227 | epot = -11.6981989169902 | etot = -8.13378362651899 +60000 ekin = 1.25136230662749 | erot = 2.37755306615245 | epot = -11.7626989998987 | etot = -8.13378362711876 +61000 ekin = 1.32065657328793 | erot = 2.3691782337931 | epot = -11.8236184347914 | etot = -8.13378362771039 +62000 ekin = 1.38555350991065 | erot = 2.35258911579053 | epot = -11.8719262538941 | etot = -8.13378362819294 +63000 ekin = 1.43966787267647 | erot = 2.32682848519598 | epot = -11.9002799863551 | etot = -8.13378362848263 +64000 ekin = 1.47909503438172 | erot = 2.29144993715399 | epot = -11.9043286000692 | etot = -8.13378362853349 +65000 ekin = 1.50288049774094 | erot = 2.24670960905117 | epot = -11.8833737351503 | etot = -8.13378362835817 +66000 ekin = 1.51274507599017 | erot = 2.19359684183002 | epot = -11.8401255458511 | etot = -8.13378362803096 +67000 ekin = 1.51208659633012 | erot = 2.13371356874814 | epot = -11.7795837927186 | etot = -8.13378362764037 +68000 ekin = 1.50462166617941 | erot = 2.06904733139783 | epot = -11.7074526249094 | etot = -8.13378362733216 +69000 ekin = 1.49293889166146 | erot = 2.00167765430525 | epot = -11.6284001731037 | etot = -8.13378362713704 +70000 ekin = 1.47793621174629 | erot = 1.9336121006037 | epot = -11.5453319394057 | etot = -8.13378362705566 +71000 ekin = 1.45891349102836 | erot = 1.86670994694693 | epot = -11.4594070650147 | etot = -8.13378362703941 +72000 ekin = 1.43427842101617 | erot = 1.80270883809016 | epot = -11.3707708861217 | etot = -8.13378362701539 +73000 ekin = 1.40258583891027 | erot = 1.74331039193086 | epot = -11.2796798577523 | etot = -8.13378362691117 +74000 ekin = 1.36359371155278 | erot = 1.69025647754913 | epot = -11.1876338157824 | etot = -8.13378362668049 +75000 ekin = 1.31886252565211 | erot = 1.64533820718023 | epot = -11.0979843591719 | etot = -8.13378362633955 +76000 ekin = 1.2718169277375 | erot = 1.61030043593589 | epot = -11.0159009896016 | etot = -8.13378362592821 +77000 ekin = 1.22767338921997 | erot = 1.58670952555607 | epot = -10.9481665402837 | etot = -8.13378362550769 +78000 ekin = 1.1918742588196 | erot = 1.57555521121131 | epot = -10.9012130952119 | etot = -8.13378362518096 +79000 ekin = 1.16922470588802 | erot = 1.57716601534091 | epot = -10.8801743462043 | etot = -8.13378362497538 +80000 ekin = 1.16351312193714 | erot = 1.5911285277542 | epot = -10.8884252746037 | etot = -8.13378362491238 +81000 ekin = 1.17709123428917 | erot = 1.61633850893099 | epot = -10.9272133682122 | etot = -8.13378362499208 +82000 ekin = 1.21064005584001 | erot = 1.65118762576698 | epot = -10.9956113068163 | etot = -8.13378362520929 +83000 ekin = 1.26297331742712 | erot = 1.69382675572852 | epot = -11.0905836987111 | etot = -8.1337836255555 +84000 ekin = 1.33092648687644 | erot = 1.74243133123679 | epot = -11.2071414441145 | etot = -8.13378362600128 +85000 ekin = 1.40961218427353 | erot = 1.79540640337827 | epot = -11.3388022141306 | etot = -8.13378362647884 +86000 ekin = 1.49330005467918 | erot = 1.85150064414015 | epot = -11.4785843257055 | etot = -8.13378362688614 +87000 ekin = 1.576533807167 | erot = 1.90982169886832 | epot = -11.6201391333941 | etot = -8.13378362735875 +88000 ekin = 1.65416408678852 | erot = 1.96971725895491 | epot = -11.7576649732587 | etot = -8.13378362751531 +89000 ekin = 1.72360216634173 | erot = 2.0305593433754 | epot = -11.8879451373051 | etot = -8.13378362758797 +90000 ekin = 1.78500984589386 | erot = 2.09126219979614 | epot = -12.0100556734368 | etot = -8.1337836277468 +91000 ekin = 1.83789001415873 | erot = 2.15001837237371 | epot = -12.1216920145423 | etot = -8.13378362800981 +92000 ekin = 1.87517809322855 | erot = 2.20985483887557 | epot = -12.2188165602807 | etot = -8.13378362817655 +93000 ekin = 1.90356384535066 | erot = 2.2620490304799 | epot = -12.2993965046582 | etot = -8.13378362882767 +94000 ekin = 1.91566641673035 | erot = 2.30892488078309 | epot = -12.3583749263617 | etot = -8.13378362884821 +95000 ekin = 1.91095769383997 | erot = 2.34997522030035 | epot = -12.3947165431016 | etot = -8.13378362896126 +96000 ekin = 1.88948402498892 | erot = 2.38411475951092 | epot = -12.4073824132812 | etot = -8.13378362878136 +97000 ekin = 1.8534381113389 | erot = 2.4113304629225 | epot = -12.3985522027172 | etot = -8.13378362845576 +98000 ekin = 1.80684275230266 | erot = 2.43203206054847 | epot = -12.3726584408919 | etot = -8.1337836280408 +99000 ekin = 1.75478641123165 | erot = 2.44692977736858 | epot = -12.3354998162076 | etot = -8.13378362760738 +100000 ekin = 1.69590911435643 | erot = 2.45386958409513 | epot = -12.283562384886 | etot = -8.13378368643445 +101000 ekin = 1.6811324937538 | erot = 2.36572534112421 | epot = -12.1806414642157 | etot = -8.13378362933768 +102000 ekin = 1.72678565900148 | erot = 2.35051337712506 | epot = -12.2110826965911 | etot = -8.13378366046458 +103000 ekin = 1.68338599487686 | erot = 2.35411811039608 | epot = -12.1712877656954 | etot = -8.13378366042246 +104000 ekin = 1.64323586412835 | erot = 2.35701648102718 | epot = -12.1340360056525 | etot = -8.13378366049693 +105000 ekin = 1.60584113472038 | erot = 2.35932964102244 | epot = -12.0989544363536 | etot = -8.13378366061083 +106000 ekin = 1.57044138011792 | erot = 2.36092776943215 | epot = -12.0651528102269 | etot = -8.13378366067683 +107000 ekin = 1.53705400250956 | erot = 2.36166253248183 | epot = -12.0325001956586 | etot = -8.13378366066723 +108000 ekin = 1.50696391591104 | erot = 2.3612855734918 | epot = -12.002033149985 | etot = -8.13378366058219 +109000 ekin = 1.48244426546626 | erot = 2.35938088270983 | epot = -11.9756088087055 | etot = -8.13378366052944 +110000 ekin = 1.46539913148031 | erot = 2.35530683146138 | epot = -11.9544896235797 | etot = -8.13378366063801 +111000 ekin = 1.45548748017558 | erot = 2.3481806560607 | epot = -11.9374517972408 | etot = -8.13378366100448 +112000 ekin = 1.4487272961288 | erot = 2.3369554826693 | epot = -11.919466440375 | etot = -8.13378366157695 +113000 ekin = 1.43805495586415 | erot = 2.32068695509381 | epot = -11.8925255730874 | etot = -8.13378366212947 +114000 ekin = 1.41640788690795 | erot = 2.29883886662097 | epot = -11.8490304158908 | etot = -8.13378366236189 +115000 ekin = 1.38063781822003 | erot = 2.2715321857329 | epot = -11.7859536655159 | etot = -8.13378366156294 +116000 ekin = 1.33630540308347 | erot = 2.23942220246118 | epot = -11.7095112666476 | etot = -8.13378366110297 +117000 ekin = 1.29001229198257 | erot = 2.20380811829898 | epot = -11.6276040708685 | etot = -8.13378366058698 +118000 ekin = 1.24711548834684 | erot = 2.16635124019896 | epot = -11.547250388778 | etot = -8.13378366023218 +119000 ekin = 1.21073685469405 | erot = 2.12872161390259 | epot = -11.4732421286718 | etot = -8.13378366007513 +120000 ekin = 1.18115748419431 | erot = 2.09256534610062 | epot = -11.4075064903308 | etot = -8.13378366003586 +121000 ekin = 1.15688642101089 | erot = 2.05947511288393 | epot = -11.3501451939318 | etot = -8.13378366003694 +122000 ekin = 1.13593168276758 | erot = 2.03084061403904 | epot = -11.300555956866 | etot = -8.13378366005934 +123000 ekin = 1.1163881196593 | erot = 2.00761097209062 | epot = -11.2577827519207 | etot = -8.13378366017078 +124000 ekin = 1.09616325371728 | erot = 1.99019695902079 | epot = -11.2201438730119 | etot = -8.13378366027383 +125000 ekin = 1.07358508996113 | erot = 1.97820026039375 | epot = -11.1855690107833 | etot = -8.13378366042845 +126000 ekin = 1.04712198978478 | erot = 1.97030937007251 | epot = -11.1512150205178 | etot = -8.13378366066049 +127000 ekin = 1.01560359550503 | erot = 1.96476336054365 | epot = -11.1141506168029 | etot = -8.1337836607542 +128000 ekin = 0.979281846651978 | erot = 1.95990906194981 | epot = -11.0729745693078 | etot = -8.133783660706 +129000 ekin = 0.940294043229548 | erot = 1.95428772921589 | epot = -11.0283654329015 | etot = -8.1337836604561 +130000 ekin = 0.902735823606936 | erot = 1.947100477648 | epot = -10.9836199613555 | etot = -8.13378366010058 +131000 ekin = 0.872329759139433 | erot = 1.93820575526869 | epot = -10.9443191739575 | etot = -8.1337836595494 +132000 ekin = 0.855045600562102 | erot = 1.92803271303728 | epot = -10.9168619728701 | etot = -8.1337836592707 +133000 ekin = 0.854775562822548 | erot = 1.91694878881008 | epot = -10.9055080107093 | etot = -8.13378365907667 +134000 ekin = 0.873981086379087 | erot = 1.90549522489496 | epot = -10.9132599702542 | etot = -8.13378365898011 +135000 ekin = 0.913690181742188 | erot = 1.89429118508561 | epot = -10.9417650257953 | etot = -8.1337836589675 +136000 ekin = 0.973734451666194 | erot = 1.8839532178428 | epot = -10.9914713285366 | etot = -8.13378365902762 +137000 ekin = 1.05255313136017 | erot = 1.87488800080408 | epot = -11.0612247920069 | etot = -8.13378365984268 +138000 ekin = 1.14435249948622 | erot = 1.86626897212079 | epot = -11.1444051316866 | etot = -8.13378366007961 +139000 ekin = 1.24448357091432 | erot = 1.85821435006774 | epot = -11.2364815813249 | etot = -8.13378366034282 +140000 ekin = 1.34860347563852 | erot = 1.85113522079134 | epot = -11.3335223570946 | etot = -8.13378366066476 +141000 ekin = 1.45162669266417 | erot = 1.84534635451933 | epot = -11.4307567082686 | etot = -8.13378366108508 +142000 ekin = 1.54663919844615 | erot = 1.84103156950911 | epot = -11.5214544297506 | etot = -8.13378366179533 +143000 ekin = 1.6247011023952 | erot = 1.83813053702612 | epot = -11.5966153018878 | etot = -8.13378366246652 +144000 ekin = 1.67710589256394 | erot = 1.83622813336412 | epot = -11.6471176890273 | etot = -8.13378366309928 +145000 ekin = 1.69650852159151 | erot = 1.83477115527455 | epot = -11.6650633403362 | etot = -8.13378366347012 +146000 ekin = 1.67998250270751 | erot = 1.83334306418687 | epot = -11.6471092301937 | etot = -8.13378366329936 +147000 ekin = 1.63255928725608 | erot = 1.83204496823004 | epot = -11.5983879178797 | etot = -8.13378366239362 +148000 ekin = 1.56926257377557 | erot = 1.83182914755798 | epot = -11.5348753821899 | etot = -8.13378366085638 +149000 ekin = 1.51300824977863 | erot = 1.83452727994331 | epot = -11.4813191889272 | etot = -8.13378365920525 +150000 ekin = 1.48724963784866 | erot = 1.84235837448582 | epot = -11.4633916705196 | etot = -8.13378365818515 +151000 ekin = 1.5061932382316 | erot = 1.85697474829986 | epot = -11.496951644838 | etot = -8.13378365830658 +152000 ekin = 1.56855992602772 | erot = 1.87847282638524 | epot = -11.5808164119039 | etot = -8.13378365949099 +153000 ekin = 1.6591448964677 | erot = 1.90493735115943 | epot = -11.697865908774 | etot = -8.13378366114692 +154000 ekin = 1.75680978950899 | erot = 1.93282846213588 | epot = -11.8234219142239 | etot = -8.133783662579 +155000 ekin = 1.84344901658549 | erot = 1.95802697046865 | epot = -11.9352596504351 | etot = -8.13378366338094 +156000 ekin = 1.90893795388493 | erot = 1.97697594926094 | epot = -12.0196975667227 | etot = -8.13378366357679 +157000 ekin = 1.95061494385915 | erot = 1.9873851243352 | epot = -12.0717837316318 | etot = -8.13378366343743 +158000 ekin = 1.96976178337645 | erot = 1.9883744718149 | epot = -12.091919918361 | etot = -8.13378366316969 +159000 ekin = 1.96892634677104 | erot = 1.98033790354824 | epot = -12.0830479131009 | etot = -8.13378366278165 +160000 ekin = 1.95167601805768 | erot = 1.96478101829964 | epot = -12.0502406985796 | etot = -8.13378366222225 +161000 ekin = 1.92323849263564 | erot = 1.94408396543497 | epot = -12.0011061196151 | etot = -8.13378366154445 +162000 ekin = 1.8901278513965 | erot = 1.92106669306924 | epot = -11.9449782053576 | etot = -8.13378366089191 +163000 ekin = 1.85873206626091 | erot = 1.89844726529898 | epot = -11.8909629919499 | etot = -8.13378366038998 +164000 ekin = 1.83396756863653 | erot = 1.87841814938188 | epot = -11.8461693781051 | etot = -8.1337836600867 +165000 ekin = 1.818736578138 | erot = 1.86247026312254 | epot = -11.8149905012176 | etot = -8.13378365995705 +166000 ekin = 1.81415764355048 | erot = 1.85144128795262 | epot = -11.799382591449 | etot = -8.13378365994594 +167000 ekin = 1.82014338462565 | erot = 1.84569577974701 | epot = -11.7996228243641 | etot = -8.13378365999149 +168000 ekin = 1.8360497359111 | erot = 1.84534918673544 | epot = -11.8151825826915 | etot = -8.13378366004491 +169000 ekin = 1.8611880780384 | erot = 1.8504776642993 | epot = -11.845449402414 | etot = -8.13378366007634 +170000 ekin = 1.89508209491969 | erot = 1.8612760074506 | epot = -11.8901417624545 | etot = -8.13378366008421 +171000 ekin = 1.93739070093696 | erot = 1.87813927221188 | epot = -11.949313633246 | etot = -8.1337836600972 +172000 ekin = 1.98746465492625 | erot = 1.90165699566223 | epot = -12.0229053107604 | etot = -8.13378366017191 +173000 ekin = 2.0435873226069 | erot = 1.93252470914531 | epot = -12.1098956921186 | etot = -8.13378366036636 +174000 ekin = 2.10212586880676 | erot = 1.97139111366206 | epot = -12.2073006432572 | etot = -8.13378366078839 +175000 ekin = 2.15653164019917 | erot = 2.0186862399753 | epot = -12.3090015416391 | etot = -8.13378366146463 +176000 ekin = 2.19700590631335 | erot = 2.0744451769465 | epot = -12.4052347456362 | etot = -8.1337836623764 +177000 ekin = 2.21275117726769 | erot = 2.13809655452378 | epot = -12.4846313951125 | etot = -8.13378366332099 +178000 ekin = 2.19103084137828 | erot = 2.20849637361952 | epot = -12.5333108794538 | etot = -8.13378366445596 +179000 ekin = 2.05002958755744 | erot = 2.2764749240598 | epot = -12.4602881626295 | etot = -8.13378365101223 +180000 ekin = 2.00100366281057 | erot = 2.36086155180657 | epot = -12.4956488860912 | etot = -8.13378367147401 +181000 ekin = 1.82885344502769 | erot = 2.44444025932807 | epot = -12.4070773745346 | etot = -8.13378367017883 +182000 ekin = 1.62724610560531 | erot = 2.53221325513969 | epot = -12.2932430288223 | etot = -8.13378366807729 +183000 ekin = 1.42880501135615 | erot = 2.62540058534439 | epot = -12.1879892625424 | etot = -8.13378366584191 +184000 ekin = 1.267149628321 | erot = 2.7256198185053 | epot = -12.1265531111189 | etot = -8.13378366429257 +185000 ekin = 1.16606552757999 | erot = 2.8336645073234 | epot = -12.1335136988434 | etot = -8.13378366393999 +186000 ekin = 1.13327188784992 | erot = 2.94811459460617 | epot = -12.2151701472133 | etot = -8.13378366475719 +187000 ekin = 1.16127663962737 | erot = 3.06454091657788 | epot = -12.3596012225496 | etot = -8.13378366634434 +188000 ekin = 1.2327579922885 | erot = 3.17578119614224 | epot = -12.5423228566653 | etot = -8.13378366823452 +189000 ekin = 1.32637276316298 | erot = 3.27316596760534 | epot = -12.7333224008259 | etot = -8.13378367005761 +190000 ekin = 1.42100795809019 | erot = 3.34817980173611 | epot = -12.902971431372 | etot = -8.13378367154568 +191000 ekin = 1.49794111550009 | erot = 3.39410379075282 | epot = -13.0258285788627 | etot = -8.13378367260982 +192000 ekin = 1.5426215667976 | erot = 3.40720165429128 | epot = -13.0836068940668 | etot = -8.13378367297792 +193000 ekin = 1.54797240883541 | erot = 3.38715231466011 | epot = -13.0689083961188 | etot = -8.13378367262329 +194000 ekin = 1.51467582661435 | erot = 3.33705387754585 | epot = -12.9855133757546 | etot = -8.13378367159441 +195000 ekin = 1.45101621748176 | erot = 3.26269312885055 | epot = -12.8474930164449 | etot = -8.13378367011259 +196000 ekin = 1.37083042970682 | erot = 3.17132041678729 | epot = -12.6759345149981 | etot = -8.133783668504 +197000 ekin = 1.29009120536618 | erot = 3.0703626593562 | epot = -12.4942375317725 | etot = -8.13378366705012 +198000 ekin = 1.22364196643859 | erot = 2.96652382643828 | epot = -12.3239494587807 | etot = -8.13378366590384 +199000 ekin = 1.18307710083175 | erot = 2.865421442176 | epot = -12.1822822081278 | etot = -8.13378366512006 +200000 ekin = 1.1756434095187 | erot = 2.77158698378605 | epot = -12.0810140580283 | etot = -8.13378366472354 +201000 ekin = 1.20359619391725 | erot = 2.6885691853706 | epot = -12.0259490440283 | etot = -8.13378366474049 +202000 ekin = 1.26374726413798 | erot = 2.61894189739959 | epot = -12.016472826716 | etot = -8.13378366517838 +203000 ekin = 1.34751597563146 | erot = 2.56419616426373 | epot = -12.0454958058707 | etot = -8.13378366597546 +204000 ekin = 1.44203337890041 | erot = 2.52468734318871 | epot = -12.1005043890645 | etot = -8.1337836669754 +205000 ekin = 1.53246038205392 | erot = 2.49972903140467 | epot = -12.165973081407 | etot = -8.13378366794836 +206000 ekin = 1.60510558525696 | erot = 2.48793425280246 | epot = -12.2268235067222 | etot = -8.13378366866277 +207000 ekin = 1.65039556723175 | erot = 2.48771410987715 | epot = -12.2718933460776 | etot = -8.13378366896866 +208000 ekin = 1.66471924263863 | erot = 2.49772662877183 | epot = -12.2962295402585 | etot = -8.133783668848 +209000 ekin = 1.65060780281959 | erot = 2.51706178773879 | epot = -12.3014532589743 | etot = -8.13378366841589 +210000 ekin = 1.61529613530122 | erot = 2.54506818372099 | epot = -12.2941479869024 | etot = -8.13378366788021 +211000 ekin = 1.56815998339919 | erot = 2.58088870847282 | epot = -12.2828323593496 | etot = -8.13378366747755 +212000 ekin = 1.51779769211956 | erot = 2.62289115840002 | epot = -12.2744725179137 | etot = -8.13378366739415 +213000 ekin = 1.46970697786419 | erot = 2.66822787294325 | epot = -12.2717185184992 | etot = -8.13378366769171 +214000 ekin = 1.42551121611962 | erot = 2.71271314915558 | epot = -12.272008033447 | etot = -8.1337836681718 +215000 ekin = 1.38449526701816 | erot = 2.75113858809818 | epot = -12.2694175238344 | etot = -8.13378366871808 +216000 ekin = 1.34611450510728 | erot = 2.77818905444589 | epot = -12.2580872284521 | etot = -8.13378366889897 +217000 ekin = 1.3134815281203 | erot = 2.78964053187616 | epot = -12.236905728556 | etot = -8.13378366855957 +218000 ekin = 1.2945863991961 | erot = 2.7831914510908 | epot = -12.2115615182405 | etot = -8.13378366795361 +219000 ekin = 1.29978448123296 | erot = 2.75785865494158 | epot = -12.191426803609 | etot = -8.13378366743447 +220000 ekin = 1.33694784981974 | erot = 2.71363634301879 | epot = -12.1843678601796 | etot = -8.13378366734106 +221000 ekin = 1.4074564392132 | erot = 2.65092088134167 | epot = -12.1921609882732 | etot = -8.13378366771838 +222000 ekin = 1.50572252626187 | erot = 2.57029476952172 | epot = -12.2098009641054 | etot = -8.13378366832179 +223000 ekin = 1.62210843375939 | erot = 2.4728900733397 | epot = -12.2287821759292 | etot = -8.13378366883007 +224000 ekin = 1.74679393023034 | erot = 2.36097135919196 | epot = -12.2415489584556 | etot = -8.13378366903332 +225000 ekin = 1.87205636330007 | erot = 2.23842454190366 | epot = -12.2442645742128 | etot = -8.13378366900908 +226000 ekin = 1.99134598106675 | erot = 2.11064622098247 | epot = -12.2357758711282 | etot = -8.13378366907897 +227000 ekin = 2.09586639151636 | erot = 1.98364704051012 | epot = -12.2132971015565 | etot = -8.13378366953 +228000 ekin = 2.17197666667354 | erot = 1.86293503717618 | epot = -12.1686953741892 | etot = -8.1337836703395 +229000 ekin = 2.20263173192525 | erot = 1.75265294154551 | epot = -12.0890683445884 | etot = -8.13378367111765 +230000 ekin = 2.17321554606792 | erot = 1.65532359970698 | epot = -11.9623228171272 | etot = -8.13378367135228 +231000 ekin = 2.07854920573096 | erot = 1.57213281486555 | epot = -11.7844656913339 | etot = -8.1337836707374 +232000 ekin = 1.92671195021847 | erot = 1.50340464294684 | epot = -11.5639002625302 | etot = -8.13378366936492 +233000 ekin = 1.73729705955971 | erot = 1.44896834770108 | epot = -11.3200490749305 | etot = -8.13378366766967 +234000 ekin = 1.53556953354756 | erot = 1.40834045937372 | epot = -11.0776936590018 | etot = -8.1337836660805 +235000 ekin = 1.34558700580146 | erot = 1.38078818073773 | epot = -10.8601588514738 | etot = -8.13378366493464 +236000 ekin = 1.18525206422628 | erot = 1.36570263210282 | epot = -10.6847383605462 | etot = -8.13378366421707 +237000 ekin = 1.06637029724417 | erot = 1.36251012102743 | epot = -10.5626640820868 | etot = -8.13378366381525 +238000 ekin = 0.995491212022236 | erot = 1.37070429771324 | epot = -10.4999791734002 | etot = -8.13378366366477 +239000 ekin = 0.975031518633231 | erot = 1.38971384126842 | epot = -10.4985290236714 | etot = -8.13378366376973 +240000 ekin = 1.00352423904904 | erot = 1.41866034024213 | epot = -10.5559682434651 | etot = -8.13378366417394 +241000 ekin = 1.07556704774416 | erot = 1.45612900246819 | epot = -10.6654797151307 | etot = -8.13378366491832 +242000 ekin = 1.18122375067533 | erot = 1.49994629855508 | epot = -10.8149537152557 | etot = -8.13378366602531 +243000 ekin = 1.30634294707673 | erot = 1.54703331020128 | epot = -10.9871599246195 | etot = -8.13378366734153 +244000 ekin = 1.43466609576387 | erot = 1.59374373480315 | epot = -11.1621934990229 | etot = -8.13378366845588 +245000 ekin = 1.55091944171472 | erot = 1.63606515904766 | epot = -11.3207682704767 | etot = -8.13378366971433 +246000 ekin = 1.63963426714789 | erot = 1.67091688012884 | epot = -11.4443348179141 | etot = -8.13378367063734 +247000 ekin = 1.68912292676274 | erot = 1.69643192578783 | epot = -11.519338523591 | etot = -8.13378367104043 +248000 ekin = 1.69418623366615 | erot = 1.71223298155225 | epot = -11.5402028860562 | etot = -8.13378367083777 +249000 ekin = 1.65708464250019 | erot = 1.71943097162832 | epot = -11.510299284324 | etot = -8.13378367019547 +250000 ekin = 1.58639864685258 | erot = 1.720159822896 | epot = -11.4403421388633 | etot = -8.13378366911475 +251000 ekin = 1.4955593640759 | erot = 1.7171607244027 | epot = -11.3465037564439 | etot = -8.13378366796528 +252000 ekin = 1.39930346630535 | erot = 1.71298107622824 | epot = -11.2460682095265 | etot = -8.13378366699295 +253000 ekin = 1.31034898359087 | erot = 1.7094909345967 | epot = -11.1536235845393 | etot = -8.13378366635176 +254000 ekin = 1.23716194122791 | erot = 1.70776552340203 | epot = -11.0787111307296 | etot = -8.13378366609963 +255000 ekin = 1.18305733844651 | erot = 1.70821467485129 | epot = -11.0250556794461 | etot = -8.13378366614825 +256000 ekin = 1.14729363432147 | erot = 1.71063275158191 | epot = -10.991710052286 | etot = -8.13378366638265 +257000 ekin = 1.1265046010806 | erot = 1.71454195552783 | epot = -10.9748302232593 | etot = -8.13378366665083 +258000 ekin = 1.11669715917377 | erot = 1.71938873503276 | epot = -10.9698695610614 | etot = -8.13378366685484 +259000 ekin = 1.11461746403468 | erot = 1.72463904931047 | epot = -10.9730401803333 | etot = -8.13378366698814 +260000 ekin = 1.11796213299025 | erot = 1.72976096813917 | epot = -10.9815067682326 | etot = -8.13378366710316 +261000 ekin = 1.12495929560688 | erot = 1.73429797646783 | epot = -10.9930409392085 | etot = -8.1337836671338 +262000 ekin = 1.13415334886842 | erot = 1.73799782227169 | epot = -11.0059348383766 | etot = -8.13378366723648 +263000 ekin = 1.1441924865794 | erot = 1.74014341283961 | epot = -11.0181195666666 | etot = -8.13378366724758 +264000 ekin = 1.15486713033337 | erot = 1.74014049676735 | epot = -11.0287912942205 | etot = -8.13378366711974 +265000 ekin = 1.16757148072827 | erot = 1.73774643956195 | epot = -11.0391015871675 | etot = -8.1337836668773 +266000 ekin = 1.18492523335162 | erot = 1.73313774545438 | epot = -11.0518466454068 | etot = -8.13378366660083 +267000 ekin = 1.20976553809282 | erot = 1.7268208539046 | epot = -11.0703700583789 | etot = -8.13378366638147 +268000 ekin = 1.2440311190649 | erot = 1.71946869065553 | epot = -11.0972834760054 | etot = -8.13378366628496 +269000 ekin = 1.28796807043956 | erot = 1.71176934564224 | epot = -11.1335210824187 | etot = -8.13378366633693 +270000 ekin = 1.33984072254354 | erot = 1.7043411961581 | epot = -11.1779655852252 | etot = -8.13378366652351 +271000 ekin = 1.39615730897264 | erot = 1.69774776465105 | epot = -11.2276887404003 | etot = -8.1337836667766 +272000 ekin = 1.45234426471681 | erot = 1.69276715684855 | epot = -11.2788950886398 | etot = -8.13378366707447 +273000 ekin = 1.50368133071071 | erot = 1.68992546991691 | epot = -11.3273904679427 | etot = -8.1337836673151 +274000 ekin = 1.54639996326974 | erot = 1.68983337629384 | epot = -11.3700170069765 | etot = -8.1337836674129 +275000 ekin = 1.57877490150026 | erot = 1.69332235277881 | epot = -11.4058809216115 | etot = -8.13378366733244 +276000 ekin = 1.60168052284474 | erot = 1.70138855156029 | epot = -11.4368527415036 | etot = -8.13378366709861 +277000 ekin = 1.61832490283932 | erot = 1.7150264260381 | epot = -11.467134995681 | etot = -8.1337836668036 +278000 ekin = 1.63311060675832 | erot = 1.73495415768603 | epot = -11.5018484310241 | etot = -8.13378366657978 +279000 ekin = 1.64995273995069 | erot = 1.76130541528402 | epot = -11.5450418217804 | etot = -8.13378366654569 +280000 ekin = 1.67073877093186 | erot = 1.79339849893625 | epot = -11.5979209366139 | etot = -8.13378366674582 +281000 ekin = 1.69438407984331 | erot = 1.82970064438891 | epot = -11.6578683914543 | etot = -8.13378366722212 +282000 ekin = 1.71376506079771 | erot = 1.86795891950542 | epot = -11.715507648123 | etot = -8.13378366781989 +283000 ekin = 1.72224450523959 | erot = 1.90529068548332 | epot = -11.7613188590643 | etot = -8.13378366834137 +284000 ekin = 1.71505262175737 | erot = 1.93881515489656 | epot = -11.7876514453406 | etot = -8.13378366868666 +285000 ekin = 1.68954869054978 | erot = 1.96608819497607 | epot = -11.7894205543486 | etot = -8.13378366882275 +286000 ekin = 1.64555137746269 | erot = 1.98537597121361 | epot = -11.7647110174504 | etot = -8.1337836687741 +287000 ekin = 1.58495470811888 | erot = 1.99578989882545 | epot = -11.7145282755366 | etot = -8.13378366859229 +288000 ekin = 1.5110176158451 | erot = 1.9972977679296 | epot = -11.6420990521052 | etot = -8.13378366833054 +289000 ekin = 1.42766231980138 | erot = 1.99063899576696 | epot = -11.5520849836022 | etot = -8.13378366803389 +290000 ekin = 1.33894501485583 | erot = 1.97716758999489 | epot = -11.4498962725828 | etot = -8.13378366773207 +291000 ekin = 1.248817211875 | erot = 1.95864649303427 | epot = -11.3412473723318 | etot = -8.13378366742251 +292000 ekin = 1.16137515575165 | erot = 1.9370295819229 | epot = -11.2321884047306 | etot = -8.13378366705601 +293000 ekin = 1.08169833470191 | erot = 1.91427738455886 | epot = -11.1297593858184 | etot = -8.13378366655758 +294000 ekin = 1.01689863825805 | erot = 1.8922324358186 | epot = -11.0429147399744 | etot = -8.13378366589774 +295000 ekin = 0.976377352945052 | erot = 1.87253324957175 | epot = -10.9826942676957 | etot = -8.13378366517893 +296000 ekin = 0.970182395975483 | erot = 1.85650679551204 | epot = -10.9604728561447 | etot = -8.13378366465719 +297000 ekin = 1.0053715181696 | erot = 1.84499118419568 | epot = -10.9841463669915 | etot = -8.13378366462627 +298000 ekin = 1.08200534147073 | erot = 1.83812417716642 | epot = -11.0539131838721 | etot = -8.13378366523492 +299000 ekin = 1.19125189130404 | erot = 1.83519410295209 | epot = -11.1602296606335 | etot = -8.13378366637738 +300000 ekin = 1.31698721062207 | erot = 1.83465168976294 | epot = -11.2854225681332 | etot = -8.13378366774819 +301000 ekin = 1.44008784810256 | erot = 1.83433803116237 | epot = -11.4082095482586 | etot = -8.13378366899367 +302000 ekin = 1.5432954854116 | erot = 1.83190000197301 | epot = -11.508979157225 | etot = -8.13378366984044 +303000 ekin = 1.61484992407947 | erot = 1.82529439833012 | epot = -11.5739279925649 | etot = -8.13378367015528 +304000 ekin = 1.65011047810809 | erot = 1.81324433416556 | epot = -11.5971384822074 | etot = -8.13378366993376 +305000 ekin = 1.6514081436682 | erot = 1.7954949702977 | epot = -11.5806867832572 | etot = -8.13378366929126 +306000 ekin = 1.62643416627235 | erot = 1.77280218913043 | epot = -11.5330200238132 | etot = -8.1337836684104 +307000 ekin = 1.5857750046693 | erot = 1.7466850070714 | epot = -11.4662436792366 | etot = -8.13378366749585 +308000 ekin = 1.54030424866459 | erot = 1.71903801623407 | epot = -11.3931259316147 | etot = -8.13378366671604 +309000 ekin = 1.4990009105043 | erot = 1.69173690590549 | epot = -11.3245214826 | etot = -8.13378366619016 +310000 ekin = 1.46747597212677 | erot = 1.66636932778201 | epot = -11.2676289658518 | etot = -8.13378366594304 +311000 ekin = 1.44771419446782 | erot = 1.64410448875489 | epot = -11.2256023491766 | etot = -8.13378366595387 +312000 ekin = 1.43839141864346 | erot = 1.62568199894977 | epot = -11.1978570837369 | etot = -8.13378366614363 +313000 ekin = 1.43594352566627 | erot = 1.61150443048395 | epot = -11.1812316225614 | etot = -8.13378366641123 +314000 ekin = 1.4359525561927 | erot = 1.6017711610384 | epot = -11.1715073838887 | etot = -8.13378366665756 +315000 ekin = 1.43500742743257 | erot = 1.59648896098093 | epot = -11.1652800551232 | etot = -8.13378366670972 +316000 ekin = 1.43108473248386 | erot = 1.59565804393172 | epot = -11.1605264431406 | etot = -8.13378366672501 +317000 ekin = 1.423903362868 | erot = 1.59957952105914 | epot = -11.157266550458 | etot = -8.13378366653083 +318000 ekin = 1.41631295381457 | erot = 1.6086681920702 | epot = -11.1587648120474 | etot = -8.13378366616265 +319000 ekin = 1.41381426235391 | erot = 1.62334142232249 | epot = -11.1709393504001 | etot = -8.13378366572373 +320000 ekin = 1.42315030254029 | erot = 1.6438411684038 | epot = -11.2007751363095 | etot = -8.13378366536539 +321000 ekin = 1.45024845495236 | erot = 1.67003325940321 | epot = -11.2540653795939 | etot = -8.13378366523836 +322000 ekin = 1.49815500537048 | erot = 1.70123818171696 | epot = -11.3331768525307 | etot = -8.13378366544326 +323000 ekin = 1.56569352501265 | erot = 1.73609284126964 | epot = -11.4355700323001 | etot = -8.13378366601784 +324000 ekin = 1.64679224019604 | erot = 1.77264010660481 | epot = -11.5532160137959 | etot = -8.13378366699503 +325000 ekin = 1.73163775628642 | erot = 1.80818795206065 | epot = -11.6736093763912 | etot = -8.13378366804413 +326000 ekin = 1.807503292055 | erot = 1.8398074929619 | epot = -11.7810944543653 | etot = -8.13378366934842 +327000 ekin = 1.85797659453463 | erot = 1.86537346542643 | epot = -11.8571337302883 | etot = -8.13378367032723 +328000 ekin = 1.87027520745668 | erot = 1.88392315073899 | epot = -11.8879820288559 | etot = -8.13378367066024 +329000 ekin = 1.83949589051625 | erot = 1.89597309719521 | epot = -11.869252657891 | etot = -8.13378367017951 +330000 ekin = 1.77117100866039 | erot = 1.90323589020173 | epot = -11.808190567859 | etot = -8.13378366899683 +331000 ekin = 1.68023517870726 | erot = 1.90771959426241 | epot = -11.7217384405155 | etot = -8.13378366754586 +332000 ekin = 1.58599656569204 | erot = 1.91066851347972 | epot = -11.6304487455228 | etot = -8.133783666351 +333000 ekin = 1.5056664988971 | erot = 1.91203797344599 | epot = -11.5514881380424 | etot = -8.13378366569929 +334000 ekin = 1.44997196057408 | erot = 1.91073772770832 | epot = -11.494493353844 | etot = -8.1337836655616 +335000 ekin = 1.4217505313958 | erot = 1.90515605629965 | epot = -11.4606902539303 | etot = -8.13378366623481 +336000 ekin = 1.41662531057508 | erot = 1.89330033652335 | epot = -11.4437093137243 | etot = -8.13378366662591 +337000 ekin = 1.42902342419243 | erot = 1.87459660542404 | epot = -11.4374036965643 | etot = -8.13378366694779 +338000 ekin = 1.45347553473645 | erot = 1.84924982279989 | epot = -11.4365090247095 | etot = -8.13378366717319 +339000 ekin = 1.48532648331894 | erot = 1.81789825389434 | epot = -11.4370084045478 | etot = -8.1337836673345 +340000 ekin = 1.52068113212175 | erot = 1.78131054290948 | epot = -11.4357753425064 | etot = -8.13378366747516 +341000 ekin = 1.55606070128483 | erot = 1.74019406298873 | epot = -11.4300384318889 | etot = -8.13378366761538 +342000 ekin = 1.58819693535917 | erot = 1.69515176483016 | epot = -11.4171323679306 | etot = -8.13378366774131 +343000 ekin = 1.61415529814034 | erot = 1.64675903934927 | epot = -11.3946980053052 | etot = -8.13378366781557 +344000 ekin = 1.63171879306421 | erot = 1.59569319793894 | epot = -11.3611956588051 | etot = -8.13378366780194 +345000 ekin = 1.63976605960559 | erot = 1.54282704208372 | epot = -11.3163767693851 | etot = -8.13378366769576 +346000 ekin = 1.63837200137359 | erot = 1.48918714015799 | epot = -11.2613428090531 | etot = -8.13378366752157 +347000 ekin = 1.62852754176565 | erot = 1.43587351563677 | epot = -11.1981847247341 | etot = -8.13378366733164 +348000 ekin = 1.61158889282985 | erot = 1.38392546939002 | epot = -11.1292980293931 | etot = -8.13378366717324 +349000 ekin = 1.58873557439206 | erot = 1.33422850518961 | epot = -11.056747746656 | etot = -8.13378366707429 +350000 ekin = 1.56064786721561 | erot = 1.2874985195824 | epot = -10.9819300538308 | etot = -8.13378366703275 +351000 ekin = 1.52754191191907 | erot = 1.24434620357763 | epot = -10.9056717825112 | etot = -8.13378366701453 +352000 ekin = 1.48960299204932 | erot = 1.20538641996432 | epot = -10.8287730789744 | etot = -8.13378366696075 +353000 ekin = 1.44778264504309 | erot = 1.17134399707567 | epot = -10.752910308907 | etot = -8.13378366678829 +354000 ekin = 1.40533100954915 | erot = 1.14324844921071 | epot = -10.6823631252463 | etot = -8.13378366648643 +355000 ekin = 1.36869095865109 | erot = 1.12250242067869 | epot = -10.6249770453852 | etot = -8.13378366605541 +356000 ekin = 1.3449017599716 | erot = 1.1099299077681 | epot = -10.5886153331872 | etot = -8.13378366544746 +357000 ekin = 1.34315796277545 | erot = 1.10621719878399 | epot = -10.5831588263865 | etot = -8.13378366482704 +358000 ekin = 1.37283801209317 | erot = 1.11171347586627 | epot = -10.6183351524161 | etot = -8.13378366445667 +359000 ekin = 1.43996759059677 | erot = 1.12612871056424 | epot = -10.6998799657489 | etot = -8.13378366458786 +360000 ekin = 1.54388445915395 | erot = 1.14830381563242 | epot = -10.825971940105 | etot = -8.13378366531859 +361000 ekin = 1.6758653151051 | erot = 1.1761890541841 | epot = -10.9858380358604 | etot = -8.13378366657118 +362000 ekin = 1.82005627456863 | erot = 1.20703160752722 | epot = -11.160871550052 | etot = -8.1337836679562 +363000 ekin = 1.95850583938559 | erot = 1.23798141777172 | epot = -11.3302709261716 | etot = -8.13378366901432 +364000 ekin = 2.07580017665441 | erot = 1.26672677094628 | epot = -11.4763106177231 | etot = -8.13378367012237 +365000 ekin = 2.15891662518022 | erot = 1.29173621495106 | epot = -11.5844365106023 | etot = -8.13378367047101 +366000 ekin = 2.20238380195836 | erot = 1.31262064914186 | epot = -11.6487881213328 | etot = -8.13378367023257 +367000 ekin = 2.20851727274821 | erot = 1.33022857587286 | epot = -11.6725295182319 | etot = -8.13378366961086 +368000 ekin = 2.18513118769551 | erot = 1.34632721319444 | epot = -11.6652420695885 | etot = -8.13378366869856 +369000 ekin = 2.14321144645259 | erot = 1.36315448462805 | epot = -11.6401495988847 | etot = -8.13378366780407 +370000 ekin = 2.09388282411743 | erot = 1.38296858719989 | epot = -11.6106350784946 | etot = -8.13378366717728 +371000 ekin = 2.04539161605049 | erot = 1.40758201279954 | epot = -11.5867572956745 | etot = -8.13378366682443 +372000 ekin = 2.00261126513199 | erot = 1.4382705751255 | epot = -11.574665506924 | etot = -8.13378366666651 +373000 ekin = 1.96798302471703 | erot = 1.47584503943857 | epot = -11.5776117307364 | etot = -8.13378366658081 +374000 ekin = 1.94276422014241 | erot = 1.52074221163772 | epot = -11.5972900983287 | etot = -8.13378366654861 +375000 ekin = 1.92741631544937 | erot = 1.57302624844148 | epot = -11.634226230509 | etot = -8.13378366661813 +376000 ekin = 1.92110841837139 | erot = 1.63232320681825 | epot = -11.6872152920392 | etot = -8.13378366684957 +377000 ekin = 1.92083197490845 | erot = 1.69770894534465 | epot = -11.7523245875562 | etot = -8.13378366730306 +378000 ekin = 1.92097158013852 | erot = 1.76763055655063 | epot = -11.8223858045628 | etot = -8.13378366787367 +379000 ekin = 1.91438056919013 | erot = 1.83964318713952 | epot = -11.8878074249811 | etot = -8.13378366865147 +380000 ekin = 1.89241520121845 | erot = 1.91106138177954 | epot = -11.9372602523564 | etot = -8.13378366935838 +381000 ekin = 1.8471184312366 | erot = 1.97933543815608 | epot = -11.9602375392593 | etot = -8.13378366986661 +382000 ekin = 1.77364821790758 | erot = 2.04210934441082 | epot = -11.9495412323761 | etot = -8.13378367005771 +383000 ekin = 1.67178472401187 | erot = 2.09754562137713 | epot = -11.903114015213 | etot = -8.13378366982399 +384000 ekin = 1.54709556482222 | erot = 2.14438708235182 | epot = -11.8252663163943 | etot = -8.13378366922026 +385000 ekin = 1.41093432867773 | erot = 2.18184182145731 | epot = -11.7265598182916 | etot = -8.13378366815656 +386000 ekin = 1.27958936993863 | erot = 2.21051340231469 | epot = -11.6238864391429 | etot = -8.13378366688957 +387000 ekin = 1.17137861197302 | erot = 2.2316316524003 | epot = -11.5367939301643 | etot = -8.13378366579099 +388000 ekin = 1.10179780401003 | erot = 2.24634754527649 | epot = -11.4819290145147 | etot = -8.13378366522816 +389000 ekin = 1.0788214896733 | erot = 2.25505587957397 | epot = -11.4676610376486 | etot = -8.13378366840134 +390000 ekin = 1.07051570136181 | erot = 2.26936424219768 | epot = -11.4736636037098 | etot = -8.13378366015027 +391000 ekin = 1.12513305990266 | erot = 2.2855798798667 | epot = -11.5444966077228 | etot = -8.13378366795344 +392000 ekin = 1.21295440171552 | erot = 2.27063670339911 | epot = -11.6173747716209 | etot = -8.13378366650625 +393000 ekin = 1.30924312365021 | erot = 2.24076930893297 | epot = -11.683796099712 | etot = -8.13378366712886 +394000 ekin = 1.40561895760633 | erot = 2.19794335034293 | epot = -11.7373459753404 | etot = -8.13378366739109 +395000 ekin = 1.49662707239774 | erot = 2.14293675801942 | epot = -11.7733474977531 | etot = -8.13378366733589 +396000 ekin = 1.58077727992374 | erot = 2.07761988891243 | epot = -11.7921808358865 | etot = -8.13378366705035 +397000 ekin = 1.65955042583017 | erot = 2.00469837191324 | epot = -11.7980324643728 | etot = -8.13378366662942 +398000 ekin = 1.7362244798993 | erot = 1.92743077253277 | epot = -11.7974389185788 | etot = -8.13378366614676 +399000 ekin = 1.81471876943507 | erot = 1.84941455049975 | epot = -11.7979169856551 | etot = -8.13378366572026 +400000 ekin = 1.89831345084354 | erot = 1.77428869309741 | epot = -11.8063858093523 | etot = -8.13378366541139 +401000 ekin = 1.9885788216584 | erot = 1.70555701948173 | epot = -11.8279195064184 | etot = -8.13378366527829 +402000 ekin = 2.08469272455109 | erot = 1.64640053761827 | epot = -11.8648769275031 | etot = -8.13378366533375 +403000 ekin = 2.1833349288347 | erot = 1.59947809828207 | epot = -11.9165966926882 | etot = -8.13378366557139 +404000 ekin = 2.27899469656911 | erot = 1.56671457667184 | epot = -11.9794929390997 | etot = -8.13378366585873 +405000 ekin = 2.36506409045595 | erot = 1.5490457214777 | epot = -12.0478934783833 | etot = -8.13378366644961 +406000 ekin = 2.43306193248333 | erot = 1.54630434412746 | epot = -12.1131499437695 | etot = -8.13378366715871 +407000 ekin = 2.4736418637867 | erot = 1.55689186413582 | epot = -12.1643173959421 | etot = -8.13378366801955 +408000 ekin = 2.47760299470359 | erot = 1.57810641384991 | epot = -12.1894930773177 | etot = -8.1337836687642 +409000 ekin = 2.43822850840222 | erot = 1.6066411347602 | epot = -12.1786533122416 | etot = -8.13378366907916 +410000 ekin = 2.35516301277751 | erot = 1.63934184028956 | epot = -12.128288521798 | etot = -8.13378366873093 +411000 ekin = 2.236619522747 | erot = 1.67408087731271 | epot = -12.0444840678061 | etot = -8.13378366774637 +412000 ekin = 2.09851267459564 | erot = 1.71012170018305 | epot = -11.9424180411994 | etot = -8.13378366642075 +413000 ekin = 1.96056484791868 | erot = 1.74778804011944 | epot = -11.8421365531932 | etot = -8.13378366515507 +414000 ekin = 1.84128090479855 | erot = 1.78771082123051 | epot = -11.7627753903003 | etot = -8.13378366427126 +415000 ekin = 1.75390442334931 | erot = 1.83009103155497 | epot = -11.7177791188312 | etot = -8.13378366392693 +416000 ekin = 1.70439570487049 | erot = 1.87425008286763 | epot = -11.7124294518662 | etot = -8.13378366412813 +417000 ekin = 1.69131554252525 | erot = 1.91850147884838 | epot = -11.743600686191 | etot = -8.13378366481735 +418000 ekin = 1.7068949003167 | erot = 1.96025799789886 | epot = -11.8009365639737 | etot = -8.1337836657581 +419000 ekin = 1.73962222230422 | erot = 1.99637255841746 | epot = -11.8697784475116 | etot = -8.13378366678987 +420000 ekin = 1.77669286262646 | erot = 2.02357619715879 | epot = -11.9340527274896 | etot = -8.1337836677043 +421000 ekin = 1.80657824083176 | erot = 2.03903049556404 | epot = -11.9793924047241 | etot = -8.13378366832826 +422000 ekin = 1.82111290086227 | erot = 2.04088419800067 | epot = -11.9957807674367 | etot = -8.13378366857376 +423000 ekin = 1.81648584569124 | erot = 2.02865244730067 | epot = -11.978921961452 | etot = -8.1337836684601 +424000 ekin = 1.79301691785737 | erot = 2.00326876348565 | epot = -11.9300693494177 | etot = -8.13378366807468 +425000 ekin = 1.75424046968995 | erot = 1.96680784721923 | epot = -11.854831984418 | etot = -8.13378366750887 +426000 ekin = 1.70601392330414 | erot = 1.92202692836578 | epot = -11.761824518498 | etot = -8.13378366682806 +427000 ekin = 1.65580906014457 | erot = 1.87186985440495 | epot = -11.6614625806883 | etot = -8.13378366613882 +428000 ekin = 1.61207963971218 | erot = 1.81905558541467 | epot = -11.5649188905637 | etot = -8.13378366543682 +429000 ekin = 1.58339999424807 | erot = 1.76579893170898 | epot = -11.4829825908685 | etot = -8.13378366491148 +430000 ekin = 1.57646033949475 | erot = 1.71346152698448 | epot = -11.4237055311813 | etot = -8.13378366470211 +431000 ekin = 1.59418488212815 | erot = 1.66239892771949 | epot = -11.3903674747378 | etot = -8.13378366489016 +432000 ekin = 1.63452809773604 | erot = 1.61205574803078 | epot = -11.3803675112004 | etot = -8.13378366543362 +433000 ekin = 1.6907741097856 | erot = 1.56136635609577 | epot = -11.3859241320225 | etot = -8.13378366614116 +434000 ekin = 1.75368500743944 | erot = 1.50939558465358 | epot = -11.3968642588286 | etot = -8.13378366673553 +435000 ekin = 1.81477188942094 | erot = 1.45598133798856 | epot = -11.4045368944125 | etot = -8.13378366700299 +436000 ekin = 1.868951512286 | erot = 1.40204530896986 | epot = -11.4047804880924 | etot = -8.1337836668365 +437000 ekin = 1.91551323813531 | erot = 1.34941425922493 | epot = -11.3987111639494 | etot = -8.13378366658913 +438000 ekin = 1.95545357705846 | erot = 1.30011080732735 | epot = -11.3893480508668 | etot = -8.13378366648095 +439000 ekin = 1.98811153075007 | erot = 1.25557284832967 | epot = -11.3774680457267 | etot = -8.133783666647 +440000 ekin = 2.0098662343534 | erot = 1.21630204160295 | epot = -11.3599519429522 | etot = -8.13378366699586 +441000 ekin = 2.01530350765085 | erot = 1.18202297032189 | epot = -11.3311101452617 | etot = -8.13378366728898 +442000 ekin = 1.99936349678345 | erot = 1.1520787313769 | epot = -11.2852258960153 | etot = -8.13378366785493 +443000 ekin = 1.95696749681153 | erot = 1.12547607063661 | epot = -11.2162272349774 | etot = -8.13378366752924 +444000 ekin = 1.89166490098686 | erot = 1.10194461447725 | epot = -11.1273931823252 | etot = -8.13378366686104 +445000 ekin = 1.81328868644697 | erot = 1.08168732032465 | epot = -11.0287596725663 | etot = -8.13378366579468 +446000 ekin = 1.73577899474806 | erot = 1.06505071492859 | epot = -10.9346133747235 | etot = -8.13378366504681 +447000 ekin = 1.67093185588937 | erot = 1.0523970512701 | epot = -10.8571125714719 | etot = -8.13378366431241 +448000 ekin = 1.62911856819559 | erot = 1.04409603312767 | epot = -10.8069982651711 | etot = -8.13378366384786 +449000 ekin = 1.61731626296897 | erot = 1.04041489697302 | epot = -10.7915148237039 | etot = -8.13378366376191 +450000 ekin = 1.63711697605421 | erot = 1.04135992229816 | epot = -10.8122605626979 | etot = -8.13378366434548 +451000 ekin = 1.68320258141919 | erot = 1.04620824656711 | epot = -10.8631944930203 | etot = -8.13378366503397 +452000 ekin = 1.7458166801167 | erot = 1.05391169410331 | epot = -10.9335120399999 | etot = -8.13378366577991 +453000 ekin = 1.81457146100864 | erot = 1.0633516586371 | epot = -11.0117067861248 | etot = -8.13378366647908 +454000 ekin = 1.87975957939219 | erot = 1.07317402238826 | epot = -11.0867172689166 | etot = -8.13378366713614 +455000 ekin = 1.93251877589105 | erot = 1.08171623325851 | epot = -11.14801867696 | etot = -8.13378366781044 +456000 ekin = 1.96415416828293 | erot = 1.08704156959223 | epot = -11.1849794063765 | etot = -8.13378366850134 +457000 ekin = 1.96605348078635 | erot = 1.08723394294624 | epot = -11.1870710928035 | etot = -8.13378366907089 +458000 ekin = 1.93127523762167 | erot = 1.08096076790852 | epot = -11.146019674794 | etot = -8.13378366926382 +459000 ekin = 1.85771594839783 | erot = 1.06809531781133 | epot = -11.0595949350342 | etot = -8.13378366882506 +460000 ekin = 1.7514718808334 | erot = 1.05009293158724 | epot = -10.9353484800663 | etot = -8.13378366764562 +461000 ekin = 1.62834142732817 | erot = 1.02990811326759 | epot = -10.792033206498 | etot = -8.13378366590223 +462000 ekin = 1.51195360646361 | erot = 1.01153881174671 | epot = -10.657276081187 | etot = -8.13378366297666 +463000 ekin = 1.43011910142227 | erot = 1.00022578453976 | epot = -10.5641285481373 | etot = -8.13378366217527 +464000 ekin = 1.39582910826184 | erot = 0.99819843207832 | epot = -10.5278112021912 | etot = -8.13378366185106 +465000 ekin = 1.41007554849414 | erot = 1.00592009003254 | epot = -10.5497793012305 | etot = -8.13378366270381 +466000 ekin = 1.46251969360502 | erot = 1.02219738030467 | epot = -10.618500737861 | etot = -8.13378366395135 +467000 ekin = 1.49627186606495 | erot = 1.05472101828711 | epot = -10.6847765486757 | etot = -8.13378366432368 +468000 ekin = 1.5172585367749 | erot = 1.12479885673277 | epot = -10.7758410580437 | etot = -8.13378366453599 +469000 ekin = 1.58140637752447 | erot = 1.16828828956652 | epot = -10.8834783315731 | etot = -8.13378366448215 +470000 ekin = 1.60068578294838 | erot = 1.1811414101898 | epot = -10.9156108574881 | etot = -8.13378366434993 +471000 ekin = 1.59076368321379 | erot = 1.18707237244891 | epot = -10.9116197193634 | etot = -8.13378366370067 +472000 ekin = 1.56124060593966 | erot = 1.18572143099144 | epot = -10.8807456997246 | etot = -8.13378366279351 +473000 ekin = 1.52502097405344 | erot = 1.17792025679204 | epot = -10.8367248926809 | etot = -8.13378366183544 +474000 ekin = 1.49533177220178 | erot = 1.16544446211716 | epot = -10.7945598952744 | etot = -8.13378366095546 +475000 ekin = 1.48386630171196 | erot = 1.15068540213872 | epot = -10.7683353640892 | etot = -8.13378366023852 +476000 ekin = 1.49971334629294 | erot = 1.13623821676371 | epot = -10.7697352228004 | etot = -8.13378365974378 +477000 ekin = 1.5487111876754 | erot = 1.12448433351201 | epot = -10.8069791812994 | etot = -8.13378366011195 +478000 ekin = 1.62953491120082 | erot = 1.11764268902012 | epot = -10.880961260461 | etot = -8.13378366024004 +479000 ekin = 1.73735741645227 | erot = 1.11700620809668 | epot = -10.9881472852153 | etot = -8.13378366066638 +480000 ekin = 1.86556210290876 | erot = 1.12262064773414 | epot = -11.1219664120758 | etot = -8.13378366143285 +481000 ekin = 2.0012102633565 | erot = 1.13364860019954 | epot = -11.2686425499223 | etot = -8.13378368636626 +482000 ekin = 2.04617329746653 | erot = 1.16256926174411 | epot = -11.342526223698 | etot = -8.13378366448739 +483000 ekin = 2.14335261841872 | erot = 1.21476273134234 | epot = -11.4918990326703 | etot = -8.1337836829092 +484000 ekin = 2.2027099535494 | erot = 1.23147381805091 | epot = -11.5679674446188 | etot = -8.13378367301852 +485000 ekin = 2.20682939439848 | erot = 1.23835798980262 | epot = -11.5789710574533 | etot = -8.13378367325215 +486000 ekin = 2.16589682793162 | erot = 1.24300370550065 | epot = -11.5426842062608 | etot = -8.13378367282853 +487000 ekin = 2.08668888863795 | erot = 1.24625551750431 | epot = -11.4667280779886 | etot = -8.13378367184635 +488000 ekin = 1.98386509123788 | erot = 1.24977318045064 | epot = -11.3674219422116 | etot = -8.13378367052306 +489000 ekin = 1.87707931029328 | erot = 1.2554701277229 | epot = -11.2663331071765 | etot = -8.13378366916032 +490000 ekin = 1.78677596315576 | erot = 1.26490338720787 | epot = -11.18546301849 | etot = -8.13378366812638 +491000 ekin = 1.72903831212643 | erot = 1.27867004037192 | epot = -11.1414920202968 | etot = -8.13378366779847 +492000 ekin = 1.71039979056492 | erot = 1.29591768106643 | epot = -11.1401011400508 | etot = -8.13378366841942 +493000 ekin = 1.72454317155186 | erot = 1.31423280426535 | epot = -11.1725596457207 | etot = -8.13378366990352 +494000 ekin = 1.75332785015175 | erot = 1.33022406246905 | epot = -11.2173355843429 | etot = -8.13378367172206 +495000 ekin = 1.77349565826268 | erot = 1.34086561473946 | epot = -11.2481449460395 | etot = -8.13378367303734 +496000 ekin = 1.76725059669556 | erot = 1.34512484287844 | epot = -11.2461591127246 | etot = -8.13378367315062 +497000 ekin = 1.73127637992372 | erot = 1.3449470821372 | epot = -11.2100071340228 | etot = -8.13378367196192 +498000 ekin = 1.67855000911927 | erot = 1.34489121266193 | epot = -11.1572248918172 | etot = -8.13378367003596 +499000 ekin = 1.63191747123612 | erot = 1.35056727534945 | epot = -11.1162684147987 | etot = -8.13378366821311 +500000 ekin = 1.61378359993279 | erot = 1.36676364682918 | epot = -11.1143309139126 | etot = -8.13378366715064 +501000 ekin = 1.63758101989971 | erot = 1.39609850677659 | epot = -11.1674631937776 | etot = -8.13378366710128 +502000 ekin = 1.7041380754091 | erot = 1.43847493669618 | epot = -11.2763966800725 | etot = -8.13378366796721 +503000 ekin = 1.8026829774481 | erot = 1.49115460253573 | epot = -11.4276212494754 | etot = -8.13378366949159 +504000 ekin = 1.91419549774104 | erot = 1.54914693963144 | epot = -11.5971261087994 | etot = -8.13378367142688 +505000 ekin = 2.01490443991482 | erot = 1.60576406503001 | epot = -11.754452178485 | etot = -8.13378367354016 +506000 ekin = 2.07966541463625 | erot = 1.6534543935245 | epot = -11.8669034835998 | etot = -8.13378367543904 +507000 ekin = 2.08700353889804 | erot = 1.68517460627827 | epot = -11.905961821654 | etot = -8.13378367647772 +508000 ekin = 2.02663352657019 | erot = 1.69625747622173 | epot = -11.85667467886 | etot = -8.1337836760681 +509000 ekin = 1.90589064129068 | erot = 1.68599529701607 | epot = -11.7256696124933 | etot = -8.13378367418656 +510000 ekin = 1.74959091228785 | erot = 1.65787688252651 | epot = -11.5412514662799 | etot = -8.1337836714656 +511000 ekin = 1.59231955656531 | erot = 1.61826266731375 | epot = -11.3443658926551 | etot = -8.13378366877608 +512000 ekin = 1.46755856058862 | erot = 1.57434662380559 | epot = -11.1756888512756 | etot = -8.13378366688141 +513000 ekin = 1.3983991609188 | erot = 1.53234768378053 | epot = -11.0645305108086 | etot = -8.13378366610923 +514000 ekin = 1.39338903684995 | erot = 1.49706258345062 | epot = -11.0242352864559 | etot = -8.13378366615529 +515000 ekin = 1.44495159059745 | erot = 1.47110271003594 | epot = -11.0498379681943 | etot = -8.13378366756095 +516000 ekin = 1.53288312818407 | erot = 1.45357064725072 | epot = -11.120237444821 | etot = -8.1337836693862 +517000 ekin = 1.63159033308467 | erot = 1.44224294473458 | epot = -11.2076169491972 | etot = -8.13378367137799 +518000 ekin = 1.71409401451017 | erot = 1.43408399436441 | epot = -11.2819616821124 | etot = -8.1337836732378 +519000 ekin = 1.75665192751476 | erot = 1.42579002917521 | epot = -11.3162256316872 | etot = -8.13378367499721 +520000 ekin = 1.74187345942302 | erot = 1.4150483977562 | epot = -11.290705532384 | etot = -8.13378367520473 +521000 ekin = 1.66871703035345 | erot = 1.40071550596687 | epot = -11.2032162100692 | etot = -8.13378367374886 +522000 ekin = 1.55952182851144 | erot = 1.38339983651153 | epot = -11.076705336162 | etot = -8.13378367113905 +523000 ekin = 1.45114556546891 | erot = 1.36568308066248 | epot = -10.9506123145881 | etot = -8.13378366845668 +524000 ekin = 1.38091842208311 | erot = 1.35134919392548 | epot = -10.8660512824539 | etot = -8.13378366644529 +525000 ekin = 1.37601425586908 | erot = 1.34456662957931 | epot = -10.8543645508583 | etot = -8.13378366540993 +526000 ekin = 1.44870428480397 | erot = 1.3490974018157 | epot = -10.9315853521301 | etot = -8.13378366551039 +527000 ekin = 1.59459863542106 | erot = 1.36714947554628 | epot = -11.0955317778806 | etot = -8.13378366691328 +528000 ekin = 1.79183405476432 | erot = 1.3984190459615 | epot = -11.3240367701436 | etot = -8.13378366941776 +529000 ekin = 2.00478978691934 | erot = 1.43972835790867 | epot = -11.5783018171981 | etot = -8.1337836723701 +530000 ekin = 2.19333795595321 | erot = 1.48552207661414 | epot = -11.8126437074557 | etot = -8.13378367488839 +531000 ekin = 2.32431476959198 | erot = 1.52928747159335 | epot = -11.9873859174739 | etot = -8.1337836762886 +532000 ekin = 2.37971447232121 | erot = 1.56539257222041 | epot = -12.0788907209954 | etot = -8.13378367645378 +533000 ekin = 2.35771666710421 | erot = 1.59048999444787 | epot = -12.0819903372149 | etot = -8.13378367566285 +534000 ekin = 2.26899715445284 | erot = 1.6040739436389 | epot = -12.0068547722234 | etot = -8.13378367413165 +535000 ekin = 2.13365177457976 | erot = 1.60831072467296 | epot = -11.8757461712746 | etot = -8.13378367202191 +536000 ekin = 1.9788637616776 | erot = 1.60719127872978 | epot = -11.7198387101354 | etot = -8.13378366972798 +537000 ekin = 1.8342188731736 | erot = 1.60523898307311 | epot = -11.5732415240101 | etot = -8.13378366776342 +538000 ekin = 1.72531720896728 | erot = 1.60632519295185 | epot = -11.4654260684293 | etot = -8.13378366651021 +539000 ekin = 1.66856519910959 | erot = 1.6130147293602 | epot = -11.4153635945921 | etot = -8.13378366612229 +540000 ekin = 1.66907056573982 | erot = 1.62662968770416 | epot = -11.4294839196051 | etot = -8.13378366616113 +541000 ekin = 1.72153495933529 | erot = 1.64788745991001 | epot = -11.5032060865927 | etot = -8.13378366734736 +542000 ekin = 1.80903650503412 | erot = 1.6754786968445 | epot = -11.6182988707897 | etot = -8.13378366891109 +543000 ekin = 1.90894616841981 | erot = 1.70734508951571 | epot = -11.7500749284691 | etot = -8.13378367053359 +544000 ekin = 1.9977784284566 | erot = 1.7412535778407 | epot = -11.8728156782151 | etot = -8.13378367191784 +545000 ekin = 2.05546409380151 | erot = 1.77521000039075 | epot = -11.9644577670256 | etot = -8.13378367283337 +546000 ekin = 2.06867595318427 | erot = 1.8077948361107 | epot = -12.0102544624496 | etot = -8.13378367315459 +547000 ekin = 2.03267806249103 | erot = 1.83838588999474 | epot = -12.0048476253515 | etot = -8.13378367286575 +548000 ekin = 1.95148731422974 | erot = 1.86718390883231 | epot = -11.9524548951631 | etot = -8.13378367210101 +549000 ekin = 1.83645042329695 | erot = 1.89487456519915 | epot = -11.8651086595307 | etot = -8.13378367103455 +550000 ekin = 1.70373130492655 | erot = 1.92233248819948 | epot = -11.7598474630006 | etot = -8.13378366987457 +551000 ekin = 1.57139422776027 | erot = 1.95024291866776 | epot = -11.6554208152369 | etot = -8.13378366880886 +552000 ekin = 1.45663332550624 | erot = 1.97878558861136 | epot = -11.5692025821088 | etot = -8.13378366799115 +553000 ekin = 1.37337409011331 | erot = 2.00744335363611 | epot = -11.5146011112929 | etot = -8.13378366754347 +554000 ekin = 1.33029485853917 | erot = 2.03496657143245 | epot = -11.4990450975128 | etot = -8.13378366754123 +555000 ekin = 1.32945359618133 | erot = 2.05953157374214 | epot = -11.5227688379176 | etot = -8.13378366799412 +556000 ekin = 1.3658906875148 | erot = 2.07909837607864 | epot = -11.5787727324011 | etot = -8.13378366880768 +557000 ekin = 1.42857577080555 | erot = 2.09193210845994 | epot = -11.654291549064 | etot = -8.13378366979846 +558000 ekin = 1.50275359963189 | erot = 2.0971531413961 | epot = -11.7336904117562 | etot = -8.13378367072818 +559000 ekin = 1.57321830908804 | erot = 2.09511862189364 | epot = -11.8021206023738 | etot = -8.13378367139213 +560000 ekin = 1.62740172366322 | erot = 2.08745496893435 | epot = -11.8486403643216 | etot = -8.13378367172406 +561000 ekin = 1.6569241619188 | erot = 2.07666092047753 | epot = -11.8673687542002 | etot = -8.1337836718039 +562000 ekin = 1.65737426360166 | erot = 2.06544534214746 | epot = -11.8566032774781 | etot = -8.13378367172896 +563000 ekin = 1.62727808432428 | erot = 2.05615555038321 | epot = -11.8172173064911 | etot = -8.13378367178356 +564000 ekin = 1.5667993306087 | erot = 2.05047511799702 | epot = -11.7510581199544 | etot = -8.1337836713487 +565000 ekin = 1.48206055333278 | erot = 2.04917576858652 | epot = -11.6650199925621 | etot = -8.13378367064282 +566000 ekin = 1.3842386654693 | erot = 2.05221850150277 | epot = -11.5702408367517 | etot = -8.13378366977965 +567000 ekin = 1.28749391779178 | erot = 2.05873429505346 | epot = -11.4800118818273 | etot = -8.13378366898202 +568000 ekin = 1.2057043109891 | erot = 2.0670569203391 | epot = -11.4065448997816 | etot = -8.1337836684534 +569000 ekin = 1.14918558015273 | erot = 2.07495244466074 | epot = -11.3579216930989 | etot = -8.1337836682854 +570000 ekin = 1.12276449635449 | erot = 2.0800727296242 | epot = -11.3366208944198 | etot = -8.13378366844112 +571000 ekin = 1.12567595859586 | erot = 2.08050218013897 | epot = -11.3399618075315 | etot = -8.13378366879663 +572000 ekin = 1.1529490339776 | erot = 2.07519259345466 | epot = -11.3619252966304 | etot = -8.13378366919819 +573000 ekin = 1.19838854906436 | erot = 2.06451015559051 | epot = -11.3966823738791 | etot = -8.13378366922423 +574000 ekin = 1.25460427378267 | erot = 2.04968889739192 | epot = -11.4380768406972 | etot = -8.13378366952262 +575000 ekin = 1.31454735686527 | erot = 2.03199549863397 | epot = -11.4803265250284 | etot = -8.13378366952915 +576000 ekin = 1.37512583604677 | erot = 2.01319845741894 | epot = -11.5221079627672 | etot = -8.13378366930153 +577000 ekin = 1.43682760498694 | erot = 1.99528982935438 | epot = -11.5659011033024 | etot = -8.13378366896105 +578000 ekin = 1.50235588199447 | erot = 1.98017269183556 | epot = -11.616312242452 | etot = -8.13378366862198 +579000 ekin = 1.57520818416169 | erot = 1.96938672248033 | epot = -11.6783785749975 | etot = -8.13378366835543 +580000 ekin = 1.65868462493906 | erot = 1.9639024985825 | epot = -11.7563707921581 | etot = -8.13378366863655 +581000 ekin = 1.7524731182851 | erot = 1.96419308535396 | epot = -11.8504498724997 | etot = -8.13378366886061 +582000 ekin = 1.85283782860401 | erot = 1.96967477642142 | epot = -11.9562962744009 | etot = -8.13378366937544 +583000 ekin = 1.95429754600633 | erot = 1.97826405495829 | epot = -12.0663452712864 | etot = -8.13378367032182 +584000 ekin = 2.04662916575505 | erot = 1.98631443704456 | epot = -12.1667272745676 | etot = -8.13378367176799 +585000 ekin = 2.11419694674586 | erot = 1.98862566441948 | epot = -12.2366062847012 | etot = -8.13378367353588 +586000 ekin = 2.13871236990616 | erot = 1.97915340580579 | epot = -12.2516494507903 | etot = -8.13378367507837 +587000 ekin = 2.10465783249031 | erot = 1.95256271521597 | epot = -12.1910042235944 | etot = -8.13378367588808 +588000 ekin = 2.00543191749281 | erot = 1.90599988275355 | epot = -12.0452154755214 | etot = -8.13378367527503 +589000 ekin = 1.8511544610365 | erot = 1.84021509333331 | epot = -11.825153227644 | etot = -8.13378367327421 +590000 ekin = 1.66921622807598 | erot = 1.75933351100741 | epot = -11.5623334094729 | etot = -8.13378367038948 +591000 ekin = 1.49774854838559 | erot = 1.66961531489179 | epot = -11.3011475307624 | etot = -8.13378366748502 +592000 ekin = 1.37418208601873 | erot = 1.57786762195817 | epot = -11.0858333734942 | etot = -8.13378366551733 +593000 ekin = 1.32230765436322 | erot = 1.49017042363896 | epot = -10.9462617430768 | etot = -8.13378366507467 +594000 ekin = 1.34433584584019 | erot = 1.41110289033496 | epot = -10.8892224022084 | etot = -8.13378366603329 +595000 ekin = 1.42313762143471 | erot = 1.34352894991733 | epot = -10.9004502389322 | etot = -8.13378366758016 +596000 ekin = 1.53140640358131 | erot = 1.2890571416043 | epot = -10.9542472149073 | etot = -8.13378366972164 +597000 ekin = 1.63793776664774 | erot = 1.24822708395987 | epot = -11.0199485217458 | etot = -8.13378367113819 +598000 ekin = 1.71853369495733 | erot = 1.22042305582434 | epot = -11.0727404229298 | etot = -8.13378367214814 +599000 ekin = 1.75676579669885 | erot = 1.20417119496498 | epot = -11.0947206643965 | etot = -8.13378367273266 +600000 ekin = 1.74415562348135 | erot = 1.1974850125625 | epot = -11.075424308856 | etot = -8.13378367281218 +601000 ekin = 1.68078686624576 | erot = 1.19842786466352 | epot = -11.0129984031935 | etot = -8.1337836722842 +602000 ekin = 1.57592768461686 | erot = 1.20571835982337 | epot = -10.9154297155778 | etot = -8.13378367113754 +603000 ekin = 1.44736021986067 | erot = 1.219065566651 | epot = -10.8002094560796 | etot = -8.13378366956792 +604000 ekin = 1.31829530122973 | erot = 1.239006327198 | epot = -10.6910852964092 | etot = -8.13378366798146 +605000 ekin = 1.21203583247681 | erot = 1.2662501819561 | epot = -10.6120696811917 | etot = -8.13378366675881 +606000 ekin = 1.14717881945288 | erot = 1.30114918573328 | epot = -10.5821116711666 | etot = -8.13378366598041 +607000 ekin = 1.13493137972343 | erot = 1.34344256501509 | epot = -10.6121576106477 | etot = -8.13378366590919 +608000 ekin = 1.17769398077533 | erot = 1.39211398656236 | epot = -10.7035916336402 | etot = -8.13378366630252 +609000 ekin = 1.27083042499585 | erot = 1.44572829443775 | epot = -10.8503423865119 | etot = -8.13378366707829 +610000 ekin = 1.40359308955129 | erot = 1.50241692809269 | epot = -11.0397936861517 | etot = -8.13378366850774 +611000 ekin = 1.55996607948005 | erot = 1.55982171141016 | epot = -11.2535714606557 | etot = -8.13378366976554 +612000 ekin = 1.72323074886143 | erot = 1.61567444069886 | epot = -11.4726888606515 | etot = -8.13378367109119 +613000 ekin = 1.87623356286683 | erot = 1.66732234626383 | epot = -11.6773395815193 | etot = -8.13378367238861 +614000 ekin = 2.00332542688185 | erot = 1.71185786773203 | epot = -11.8489669679314 | etot = -8.13378367331747 +615000 ekin = 2.09384471070049 | erot = 1.74706892488305 | epot = -11.9746973091783 | etot = -8.13378367359473 +616000 ekin = 2.14582652013453 | erot = 1.77208418553175 | epot = -12.051694378684 | etot = -8.13378367301775 +617000 ekin = 2.16764032553334 | erot = 1.78786476156788 | epot = -12.0892887588997 | etot = -8.1337836717985 +618000 ekin = 2.17543321837147 | erot = 1.79702594195609 | epot = -12.106242830678 | etot = -8.13378367035041 +619000 ekin = 2.18765015124708 | erot = 1.80309631576443 | epot = -12.124530136231 | etot = -8.13378366921951 +620000 ekin = 2.21827388574176 | erot = 1.80941579610145 | epot = -12.1614733506006 | etot = -8.13378366875735 +621000 ekin = 2.27256724282942 | erot = 1.81817906104524 | epot = -12.2245299729043 | etot = -8.13378366902961 +622000 ekin = 2.34686215364278 | erot = 1.82980019931868 | epot = -12.3104460228466 | etot = -8.13378366988515 +623000 ekin = 2.43079483956968 | erot = 1.84272954676688 | epot = -12.407308057431 | etot = -8.13378367109447 +624000 ekin = 2.5107485939494 | erot = 1.85365912852436 | epot = -12.4981913948138 | etot = -8.13378367234005 +625000 ekin = 2.57376014755793 | erot = 1.85839628627515 | epot = -12.5659401070222 | etot = -8.13378367318914 +626000 ekin = 2.61178608743946 | erot = 1.85335246048788 | epot = -12.5989222212562 | etot = -8.1337836733289 +627000 ekin = 2.62439666916913 | erot = 1.83675929859851 | epot = -12.5949396406052 | etot = -8.13378367283753 +628000 ekin = 2.61715143118485 | erot = 1.80883297815135 | epot = -12.5597680815541 | etot = -8.13378367221788 +629000 ekin = 2.5961400278194 | erot = 1.77076928023034 | epot = -12.5006929799836 | etot = -8.1337836719339 +630000 ekin = 2.56316564610313 | erot = 1.72368862274152 | epot = -12.4206379408855 | etot = -8.13378367204083 +631000 ekin = 2.51545670841564 | erot = 1.66841938706966 | epot = -12.3176597677318 | etot = -8.1337836722465 +632000 ekin = 2.44898106285635 | erot = 1.60594586088114 | epot = -12.1887105959866 | etot = -8.13378367224906 +633000 ekin = 2.36287257799253 | erot = 1.53782426740558 | epot = -12.0344805167525 | etot = -8.13378367135442 +634000 ekin = 2.26405242525323 | erot = 1.46623278033278 | epot = -11.8640688761674 | etot = -8.13378367058136 +635000 ekin = 2.16101755721062 | erot = 1.39475566090543 | epot = -11.689556887824 | etot = -8.13378366970794 +636000 ekin = 2.06475253331495 | erot = 1.32686506236116 | epot = -11.5254012642683 | etot = -8.13378366859223 +637000 ekin = 1.98973271035859 | erot = 1.26596624430372 | epot = -11.3894826221168 | etot = -8.13378366745444 +638000 ekin = 1.95146778320796 | erot = 1.21514985244285 | epot = -11.3004013022814 | etot = -8.1337836666306 +639000 ekin = 1.96182069134296 | erot = 1.17695161175767 | epot = -11.2725559692828 | etot = -8.13378366618221 +640000 ekin = 2.02679898931111 | erot = 1.152391839021 | epot = -11.3129744949044 | etot = -8.13378366657234 +641000 ekin = 2.14199910311537 | erot = 1.1407108655517 | epot = -11.4164936363111 | etot = -8.13378366764398 +642000 ekin = 2.29285046318449 | erot = 1.13915186809975 | epot = -11.5657860007392 | etot = -8.133783669455 +643000 ekin = 2.45552552113726 | erot = 1.14338828231893 | epot = -11.732697475068 | etot = -8.13378367161177 +644000 ekin = 2.60133752585675 | erot = 1.14835367489798 | epot = -11.8834748743413 | etot = -8.13378367358661 +645000 ekin = 2.70371430395706 | erot = 1.14938437136576 | epot = -11.9868823501984 | etot = -8.13378367487555 +646000 ekin = 2.7446360756213 | erot = 1.14332224210791 | epot = -12.0217419929408 | etot = -8.13378367521164 +647000 ekin = 2.71817787240185 | erot = 1.12915792948806 | epot = -11.9811194765204 | etot = -8.13378367463047 +648000 ekin = 2.63028246068798 | erot = 1.10798613628602 | epot = -11.8720522703656 | etot = -8.13378367339156 +649000 ekin = 2.49559189349663 | erot = 1.0824532824775 | epot = -11.7118288478354 | etot = -8.13378367186126 +650000 ekin = 2.33293161556148 | erot = 1.05592857138796 | epot = -11.5226438573172 | etot = -8.13378367036778 +651000 ekin = 2.16312160404172 | erot = 1.03179243272167 | epot = -11.3286977054102 | etot = -8.13378366864681 +652000 ekin = 2.00437764472204 | erot = 1.0126334647906 | epot = -11.150794777641 | etot = -8.13378366812837 +653000 ekin = 1.8632014818754 | erot = 0.999771298705831 | epot = -10.9967564485357 | etot = -8.13378366795446 +654000 ekin = 1.74159938814677 | erot = 0.993638993438291 | epot = -10.8690220496012 | etot = -8.13378366801616 +655000 ekin = 1.63877614369834 | erot = 0.99396111064847 | epot = -10.7665209225295 | etot = -8.13378366818269 +656000 ekin = 1.55293696395135 | erot = 0.99997775151372 | epot = -10.6866983837903 | etot = -8.13378366832522 +657000 ekin = 1.48301105567609 | erot = 1.01069155842698 | epot = -10.627486282448 | etot = -8.13378366834489 +658000 ekin = 1.42991653837067 | erot = 1.02511295996319 | epot = -10.5888131665295 | etot = -8.13378366819568 +659000 ekin = 1.39703562138715 | erot = 1.04246417558196 | epot = -10.5732834648756 | etot = -8.13378366790645 +660000 ekin = 1.38964145717507 | erot = 1.06228082952887 | epot = -10.5857059542688 | etot = -8.13378366756489 +661000 ekin = 1.41337783446074 | erot = 1.08434723262789 | epot = -10.6315087344838 | etot = -8.13378366739522 +662000 ekin = 1.47169034623175 | erot = 1.10850483088196 | epot = -10.7139788446653 | etot = -8.13378366755156 +663000 ekin = 1.56097330117258 | erot = 1.13389735848915 | epot = -10.8286543284501 | etot = -8.13378366878835 +664000 ekin = 1.66624490141573 | erot = 1.15850228671561 | epot = -10.9585308578551 | etot = -8.13378366972376 +665000 ekin = 1.77303863683344 | erot = 1.18152952436704 | epot = -11.0883518320138 | etot = -8.13378367081329 +666000 ekin = 1.86640057267678 | erot = 1.20258304577907 | epot = -11.2027672900442 | etot = -8.13378367158832 +667000 ekin = 1.9346641284443 | erot = 1.22193419209587 | epot = -11.290381992343 | etot = -8.13378367180279 +668000 ekin = 1.97306030160823 | erot = 1.24062017117798 | epot = -11.3474641442117 | etot = -8.13378367142545 +669000 ekin = 1.98443783015199 | erot = 1.26004202123897 | epot = -11.3782635220731 | etot = -8.13378367068217 +670000 ekin = 1.97652861960561 | erot = 1.28134194903652 | epot = -11.3916542388221 | etot = -8.13378367017995 +671000 ekin = 1.95649579507403 | erot = 1.30490078081445 | epot = -11.3951802456603 | etot = -8.1337836697718 +672000 ekin = 1.92875532524812 | erot = 1.33065660860772 | epot = -11.3931956034157 | etot = -8.13378366955981 +673000 ekin = 1.89553670234891 | erot = 1.35854540532999 | epot = -11.3878657771455 | etot = -8.13378366946663 +674000 ekin = 1.85764904371203 | erot = 1.38884570042997 | epot = -11.3802784134864 | etot = -8.13378366934444 +675000 ekin = 1.81704545016694 | erot = 1.42228413602671 | epot = -11.3731132554539 | etot = -8.1337836692603 +676000 ekin = 1.7750503130216 | erot = 1.45971003520997 | epot = -11.3685440173268 | etot = -8.1337836690952 +677000 ekin = 1.73347451738065 | erot = 1.50191216830985 | epot = -11.3691703546418 | etot = -8.13378366895131 +678000 ekin = 1.69449339358072 | erot = 1.54922606356397 | epot = -11.3775031260608 | etot = -8.13378366891607 +679000 ekin = 1.65969071095476 | erot = 1.60118456835957 | epot = -11.3946589483456 | etot = -8.13378366903128 +680000 ekin = 1.62957005386514 | erot = 1.65634116856091 | epot = -11.419694891712 | etot = -8.13378366928597 +681000 ekin = 1.60362252583862 | erot = 1.71228358650055 | epot = -11.4496897819657 | etot = -8.13378366962654 +682000 ekin = 1.58083074260915 | erot = 1.76582826436645 | epot = -11.4804426769555 | etot = -8.13378366997985 +683000 ekin = 1.56032431143573 | erot = 1.81338479145877 | epot = -11.5074927731734 | etot = -8.13378367027887 +684000 ekin = 1.54183455731289 | erot = 1.8514263216931 | epot = -11.527044549832 | etot = -8.13378367082606 +685000 ekin = 1.52410759953354 | erot = 1.87642082982803 | epot = -11.5343121004945 | etot = -8.13378367113297 +686000 ekin = 1.5049437943135 | erot = 1.88570070113279 | epot = -11.5244281668467 | etot = -8.13378367140037 +687000 ekin = 1.48208036602091 | erot = 1.87831367877112 | epot = -11.4941777163977 | etot = -8.13378367160572 +688000 ekin = 1.45289287170997 | erot = 1.85497856858115 | epot = -11.4416551119339 | etot = -8.13378367164282 +689000 ekin = 1.41601907826878 | erot = 1.8181143733986 | epot = -11.3679171230061 | etot = -8.13378367133873 +690000 ekin = 1.37394775601603 | erot = 1.77166312482271 | epot = -11.279394551396 | etot = -8.13378367055722 +691000 ekin = 1.33508615026709 | erot = 1.72071496345702 | epot = -11.1895847830556 | etot = -8.1337836693315 +692000 ekin = 1.31344376462008 | erot = 1.6709415973921 | epot = -11.118169029959 | etot = -8.13378366794681 +693000 ekin = 1.32488046352489 | erot = 1.62783697427223 | epot = -11.0865011046813 | etot = -8.13378366688415 +694000 ekin = 1.38078608515558 | erot = 1.59583179962592 | epot = -11.1104015514061 | etot = -8.13378366662458 +695000 ekin = 1.4819286119433 | erot = 1.57745304972118 | epot = -11.1931653290714 | etot = -8.13378366740697 +696000 ekin = 1.61569966782267 | erot = 1.57278041413535 | epot = -11.3222637510478 | etot = -8.13378366908982 +697000 ekin = 1.75843097225773 | erot = 1.5794352070708 | epot = -11.4716498505421 | etot = -8.13378367121361 +698000 ekin = 1.88185215243157 | erot = 1.59316882050077 | epot = -11.6088046461155 | etot = -8.13378367318316 +699000 ekin = 1.96106579222868 | erot = 1.60896306328376 | epot = -11.7038125299747 | etot = -8.13378367446226 +700000 ekin = 1.98131680928092 | erot = 1.62236339268018 | epot = -11.7374638766874 | etot = -8.13378367472627 +701000 ekin = 1.94164145678029 | erot = 1.63062825678504 | epot = -11.7060533875154 | etot = -8.13378367395007 +702000 ekin = 1.85450233236432 | erot = 1.63328569347074 | epot = -11.6215716982522 | etot = -8.13378367241717 +703000 ekin = 1.74181404901883 | erot = 1.63189519924278 | epot = -11.5074929187023 | etot = -8.13378367044066 +704000 ekin = 1.62890053392861 | erot = 1.62932624835339 | epot = -11.3920104511708 | etot = -8.13378366888879 +705000 ekin = 1.53704055722126 | erot = 1.62828297741702 | epot = -11.2991072023952 | etot = -8.13378366775691 +706000 ekin = 1.48137553847377 | erot = 1.63090498224899 | epot = -11.2460641878539 | etot = -8.13378366713111 +707000 ekin = 1.47012654282495 | erot = 1.63856880534838 | epot = -11.2424790151173 | etot = -8.13378366694392 +708000 ekin = 1.50545482955628 | erot = 1.65189802604224 | epot = -11.2911365226655 | etot = -8.13378366706695 +709000 ekin = 1.58434919610858 | erot = 1.67079586454412 | epot = -11.3889287283693 | etot = -8.13378366771659 +710000 ekin = 1.69830399757237 | erot = 1.69420639269681 | epot = -11.5262940587721 | etot = -8.13378366850288 +711000 ekin = 1.83638650813968 | erot = 1.72024670585802 | epot = -11.69041688351 | etot = -8.13378366951231 +712000 ekin = 1.98510691885688 | erot = 1.74609277600621 | epot = -11.8649833656744 | etot = -8.13378367081131 +713000 ekin = 2.12899307607566 | erot = 1.76804611036611 | epot = -12.0308228584888 | etot = -8.133783672047 +714000 ekin = 2.25375007867489 | erot = 1.78243264220262 | epot = -12.1699663936981 | etot = -8.13378367282057 +715000 ekin = 2.34975342428074 | erot = 1.78632122199589 | epot = -12.2698583195751 | etot = -8.13378367329848 +716000 ekin = 2.41256025247786 | erot = 1.77808812739576 | epot = -12.3244320530442 | etot = -8.1337836731706 +717000 ekin = 2.44474770533408 | erot = 1.75804788158726 | epot = -12.3365792594606 | etot = -8.13378367253928 +718000 ekin = 2.45412216699224 | erot = 1.72831089152396 | epot = -12.3162167305459 | etot = -8.13378367202974 +719000 ekin = 2.44845378808475 | erot = 1.69204638277942 | epot = -12.2742838420344 | etot = -8.13378367117019 +720000 ekin = 2.43656682436293 | erot = 1.65329012896632 | epot = -12.2236406238981 | etot = -8.13378367056883 +721000 ekin = 2.42365620527341 | erot = 1.61605001915984 | epot = -12.1734898948091 | etot = -8.13378367037585 +722000 ekin = 2.40904119961221 | erot = 1.58378410647612 | epot = -12.1266089766817 | etot = -8.13378367059338 +723000 ekin = 2.38647147018379 | erot = 1.5591543354285 | epot = -12.0794094766778 | etot = -8.13378367106556 +724000 ekin = 2.34659231028328 | erot = 1.54397640919557 | epot = -12.0243523910145 | etot = -8.13378367153561 +725000 ekin = 2.28077035605073 | erot = 1.53931973011769 | epot = -11.953873757908 | etot = -8.13378367173957 +726000 ekin = 2.18489434293367 | erot = 1.54571264597085 | epot = -11.8643906604075 | etot = -8.13378367150295 +727000 ekin = 2.06179491790743 | erot = 1.56339646487188 | epot = -11.7589750535815 | etot = -8.13378367080221 +728000 ekin = 1.92142302776613 | erot = 1.59252552382201 | epot = -11.6477322213728 | etot = -8.13378366978461 +729000 ekin = 1.7786316146568 | erot = 1.63318133793184 | epot = -11.54559662132 | etot = -8.13378366873134 +730000 ekin = 1.64935549787589 | erot = 1.68520345513118 | epot = -11.4683426209853 | etot = -8.13378366797823 +731000 ekin = 1.54617340796522 | erot = 1.74777370759381 | epot = -11.4277307833247 | etot = -8.13378366776571 +732000 ekin = 1.47444012320943 | erot = 1.8187602583582 | epot = -11.4269840497119 | etot = -8.13378366814423 +733000 ekin = 1.43189319810384 | erot = 1.8948402703279 | epot = -11.4605171374292 | etot = -8.13378366899749 +734000 ekin = 1.41017780820349 | erot = 1.97174677425865 | epot = -11.5157082525239 | etot = -8.1337836700618 +735000 ekin = 1.39820849328343 | erot = 2.04483940824941 | epot = -11.5768315725393 | etot = -8.1337836710065 +736000 ekin = 1.38628872351253 | erot = 2.1098536340491 | epot = -11.6299260291058 | etot = -8.13378367154417 +737000 ekin = 1.3696159670461 | erot = 2.16355925930541 | epot = -11.6669588978971 | etot = -8.13378367154559 +738000 ekin = 1.34981044658826 | erot = 2.20404797659553 | epot = -11.6876420942915 | etot = -8.13378367110774 +739000 ekin = 1.33372653216474 | erot = 2.23055395777236 | epot = -11.6980641604352 | etot = -8.13378367049808 +740000 ekin = 1.33016419311742 | erot = 2.24303198933016 | epot = -11.7069798524316 | etot = -8.13378366998406 +741000 ekin = 1.34641052660523 | erot = 2.2418933687602 | epot = -11.722087565038 | etot = -8.13378366967257 +742000 ekin = 1.38645577656229 | erot = 2.2280983694918 | epot = -11.748337815579 | etot = -8.13378366952496 +743000 ekin = 1.4510387919922 | erot = 2.20332817127167 | epot = -11.7881506327665 | etot = -8.13378366950266 +744000 ekin = 1.53803120220374 | erot = 2.16985299828934 | epot = -11.8416678701917 | etot = -8.13378366969864 +745000 ekin = 1.64150939165489 | erot = 2.12988595975108 | epot = -11.9051790216586 | etot = -8.13378367025267 +746000 ekin = 1.75074962766362 | erot = 2.08470317830682 | epot = -11.9692364772328 | etot = -8.13378367126234 +747000 ekin = 1.84985303113073 | erot = 2.0339872913426 | epot = -12.0176239951097 | etot = -8.13378367263638 +748000 ekin = 1.91944439125361 | erot = 1.97579729240617 | epot = -12.0290253577289 | etot = -8.13378367406914 +749000 ekin = 1.94080211587133 | erot = 1.90728805394724 | epot = -11.9818738449124 | etot = -8.1337836750938 +750000 ekin = 1.90175708673705 | erot = 1.82602227403895 | epot = -11.861563035914 | etot = -8.13378367513804 +751000 ekin = 1.80442251324645 | erot = 1.7321012366993 | epot = -11.670307424271 | etot = -8.13378367432528 +752000 ekin = 1.66438096321275 | erot = 1.62791173828973 | epot = -11.4260763737786 | etot = -8.13378367227611 +753000 ekin = 1.50959112385597 | erot = 1.51791168440983 | epot = -11.1612864778433 | etot = -8.13378366957754 +754000 ekin = 1.37530205546013 | erot = 1.40846180212372 | epot = -10.9175475248216 | etot = -8.13378366723778 +755000 ekin = 1.29223158165298 | erot = 1.30628357861316 | epot = -10.7322988261433 | etot = -8.13378366587714 +756000 ekin = 1.27251368855664 | erot = 1.21592403406034 | epot = -10.622221389072 | etot = -8.13378366645503 +757000 ekin = 1.3063477675277 | erot = 1.13861892044261 | epot = -10.5787503558979 | etot = -8.13378366792755 +758000 ekin = 1.37185376245963 | erot = 1.07351073773517 | epot = -10.5791481696797 | etot = -8.13378366948489 +759000 ekin = 1.44617278821708 | erot = 1.01897341845061 | epot = -10.5989298771412 | etot = -8.13378367047352 +760000 ekin = 1.51270256468479 | erot = 0.973207034238996 | epot = -10.6196932700383 | etot = -8.13378367111452 +761000 ekin = 1.56039612690742 | erot = 0.934439072347236 | epot = -10.6286188702826 | etot = -8.13378367102797 +762000 ekin = 1.58948756751959 | erot = 0.901622732001468 | epot = -10.6248939699753 | etot = -8.13378367045428 +763000 ekin = 1.60810008590181 | erot = 0.874391507913214 | epot = -10.6162752634854 | etot = -8.13378366967037 +764000 ekin = 1.62768531411594 | erot = 0.852689319830039 | epot = -10.6141583029053 | etot = -8.13378366895929 +765000 ekin = 1.65693698081253 | erot = 0.836745239181655 | epot = -10.6274658895677 | etot = -8.13378366957356 +766000 ekin = 1.70304081012829 | erot = 0.827639758152331 | epot = -10.6644642390248 | etot = -8.13378367074414 +767000 ekin = 1.76603010798667 | erot = 0.81974578700517 | epot = -10.7195595663148 | etot = -8.13378367132295 +768000 ekin = 1.83976621723509 | erot = 0.813915606837078 | epot = -10.7874654957709 | etot = -8.13378367169871 +769000 ekin = 1.91953928651817 | erot = 0.809315266677004 | epot = -10.8626382251893 | etot = -8.13378367199416 +770000 ekin = 2.00068337345698 | erot = 0.805269377276929 | epot = -10.9397364229584 | etot = -8.13378367222448 +771000 ekin = 2.07932607078706 | erot = 0.80147001562 | epot = -11.014579758772 | etot = -8.13378367236493 +772000 ekin = 2.15218258745307 | erot = 0.797728511921629 | epot = -11.083694771944 | etot = -8.13378367256931 +773000 ekin = 2.21516346354871 | erot = 0.793769932241683 | epot = -11.1427170687097 | etot = -8.1337836729193 +774000 ekin = 2.26234547281743 | erot = 0.789120208401059 | epot = -11.1852493546222 | etot = -8.13378367340368 +775000 ekin = 2.28747439980972 | erot = 0.782940858199211 | epot = -11.2041989315137 | etot = -8.13378367350475 +776000 ekin = 2.28487294038536 | erot = 0.774236455913865 | epot = -11.1928930693656 | etot = -8.13378367306634 +777000 ekin = 2.25459623244261 | erot = 0.763986238683991 | epot = -11.1523661446313 | etot = -8.13378367350472 +778000 ekin = 2.19483848041185 | erot = 0.752926118565648 | epot = -11.081548272629 | etot = -8.13378367365153 +779000 ekin = 2.10207554487761 | erot = 0.741428699427813 | epot = -10.9772879179982 | etot = -8.13378367369273 +780000 ekin = 1.97507844679113 | erot = 0.730439747748102 | epot = -10.8393018680354 | etot = -8.13378367349615 +781000 ekin = 1.81624238003515 | erot = 0.720681720809312 | epot = -10.6707077734064 | etot = -8.13378367256197 +782000 ekin = 1.63737680012838 | erot = 0.713965531438875 | epot = -10.4851260030337 | etot = -8.13378367146641 +783000 ekin = 1.45327094417962 | erot = 0.712334775603849 | epot = -10.2993893901241 | etot = -8.13378367034059 +784000 ekin = 1.27931304209992 | erot = 0.71779531661219 | epot = -10.1308920280318 | etot = -8.13378366931973 +785000 ekin = 1.12953341848653 | erot = 0.732133377099077 | epot = -9.99545046411213 | etot = -8.13378366852652 +786000 ekin = 1.01482431832703 | erot = 0.756760281246955 | epot = -9.90536826762429 | etot = -8.13378366805031 +787000 ekin = 0.941643964044434 | erot = 0.792599099828181 | epot = -9.86802673180068 | etot = -8.13378366792806 +788000 ekin = 0.91151079646793 | erot = 0.840020856578546 | epot = -9.88531532117945 | etot = -8.13378366813298 +789000 ekin = 0.921376349391728 | erot = 0.898827357320721 | epot = -9.95398737530709 | etot = -8.13378366859464 +790000 ekin = 0.9646544828658 | erot = 0.968273092100882 | epot = -10.0667112441871 | etot = -8.13378366922042 +791000 ekin = 1.03261133414691 | erot = 1.04710148110145 | epot = -10.2134964851676 | etot = -8.13378366991922 +792000 ekin = 1.11580285041638 | erot = 1.13356945356443 | epot = -10.3831559745819 | etot = -8.1337836706011 +793000 ekin = 1.20528065119976 | erot = 1.22546277764171 | epot = -10.564527100092 | etot = -8.13378367125054 +794000 ekin = 1.29310700781807 | erot = 1.32020213136593 | epot = -10.7470928110086 | etot = -8.13378367182458 +795000 ekin = 1.3723846739092 | erot = 1.41513363954107 | epot = -10.9213019889899 | etot = -8.13378367553964 +796000 ekin = 1.40835913128026 | erot = 1.52971390249054 | epot = -11.0718567044156 | etot = -8.13378367064481 +797000 ekin = 1.45167190327184 | erot = 1.62512604238246 | epot = -11.2105816180017 | etot = -8.13378367234739 +798000 ekin = 1.48145722834957 | erot = 1.70064689495111 | epot = -11.3158877957753 | etot = -8.13378367247457 +799000 ekin = 1.49559633330505 | erot = 1.76394329937706 | epot = -11.3933233051004 | etot = -8.13378367241832 +800000 ekin = 1.49744893759607 | erot = 1.81327291254695 | epot = -11.4445055223102 | etot = -8.1337836721672 +801000 ekin = 1.49251279283597 | erot = 1.84780559270302 | epot = -11.4741020572375 | etot = -8.13378367169853 +802000 ekin = 1.48820480026236 | erot = 1.86779013860696 | epot = -11.4897786099793 | etot = -8.13378367110997 +803000 ekin = 1.49253566034238 | erot = 1.87451451163578 | epot = -11.5008338425624 | etot = -8.13378367058421 +804000 ekin = 1.51166035417666 | erot = 1.86997050308506 | epot = -11.5154145275931 | etot = -8.13378367033143 +805000 ekin = 1.54725262755389 | erot = 1.85635941628183 | epot = -11.5373957143256 | etot = -8.13378367048987 +806000 ekin = 1.59533620613465 | erot = 1.83572111149178 | epot = -11.5648409882672 | etot = -8.13378367064076 +807000 ekin = 1.64925672138757 | erot = 1.81037056523643 | epot = -11.5934109580015 | etot = -8.13378367137749 +808000 ekin = 1.69787116881872 | erot = 1.78132459583089 | epot = -11.6129794367426 | etot = -8.13378367209299 +809000 ekin = 1.73004744199967 | erot = 1.74897468672994 | epot = -11.6128058013083 | etot = -8.1337836725787 +810000 ekin = 1.73831051770698 | erot = 1.71353607854315 | epot = -11.5856302700131 | etot = -8.13378367376295 +811000 ekin = 1.7162354887398 | erot = 1.67428462338951 | epot = -11.5243037856423 | etot = -8.133783673513 +812000 ekin = 1.66416936436974 | erot = 1.63115164433668 | epot = -11.4291046815542 | etot = -8.13378367284779 +813000 ekin = 1.59176171300662 | erot = 1.58513406243102 | epot = -11.3106794472763 | etot = -8.13378367183862 +814000 ekin = 1.51369575693279 | erot = 1.53752063411452 | epot = -11.1850000616746 | etot = -8.13378367062732 +815000 ekin = 1.44735421386905 | erot = 1.48989097524506 | epot = -11.071028858542 | etot = -8.13378366942792 +816000 ekin = 1.40949972408348 | erot = 1.44406671640762 | epot = -10.9873501089771 | etot = -8.13378366848597 +817000 ekin = 1.41268037634604 | erot = 1.40200084691418 | epot = -10.9484648912749 | etot = -8.13378366801463 +818000 ekin = 1.46212175596086 | erot = 1.36558649852231 | epot = -10.9614919226108 | etot = -8.1337836681276 +819000 ekin = 1.55434977604764 | erot = 1.33645466066158 | epot = -11.0245881054313 | etot = -8.13378366872208 +820000 ekin = 1.67879137058879 | erot = 1.31590146910598 | epot = -11.1284765092722 | etot = -8.1337836695774 +821000 ekin = 1.82107935909666 | erot = 1.30489182417681 | epot = -11.259754853713 | etot = -8.13378367043957 +822000 ekin = 1.9529446717066 | erot = 1.31620698806857 | epot = -11.4029353293376 | etot = -8.13378366956246 +823000 ekin = 2.07449183435307 | erot = 1.3446643767535 | epot = -11.5529398818435 | etot = -8.13378367073694 +824000 ekin = 2.19907919231085 | erot = 1.36469015519565 | epot = -11.6975530184859 | etot = -8.13378367097939 +825000 ekin = 2.30563380852721 | erot = 1.39476757249072 | epot = -11.8341850522209 | etot = -8.13378367120299 +826000 ekin = 2.39103701046294 | erot = 1.43354131731499 | epot = -11.9583619995925 | etot = -8.13378367181457 +827000 ekin = 2.44908730536611 | erot = 1.47824974984668 | epot = -12.061120727616 | etot = -8.13378367240325 +828000 ekin = 2.4740049529018 | erot = 1.52536858756854 | epot = -12.1331572135331 | etot = -8.13378367306277 +829000 ekin = 2.46026919624821 | erot = 1.57083289943084 | epot = -12.1648857692761 | etot = -8.13378367359711 +830000 ekin = 2.40417117647821 | erot = 1.61070673269887 | epot = -12.1486615829649 | etot = -8.13378367378778 +831000 ekin = 2.3062679748487 | erot = 1.64206892676616 | epot = -12.0821205750573 | etot = -8.13378367344244 +832000 ekin = 2.17314973564168 | erot = 1.66378895251181 | epot = -11.9707223607483 | etot = -8.13378367259479 +833000 ekin = 2.0166788310753 | erot = 1.67684011521384 | epot = -11.8273026176896 | etot = -8.13378367140051 +834000 ekin = 1.85232718548849 | erot = 1.68370832836246 | epot = -11.6698191839383 | etot = -8.13378367008734 +835000 ekin = 1.696162825951 | erot = 1.68768571717172 | epot = -11.5176322122076 | etot = -8.13378366908484 +836000 ekin = 1.56059049397783 | erot = 1.69176135975103 | epot = -11.3861355311657 | etot = -8.13378367743684 +837000 ekin = 1.46494691483958 | erot = 1.67922598600668 | epot = -11.2779565659497 | etot = -8.13378366510345 +838000 ekin = 1.41623376497621 | erot = 1.68359587922025 | epot = -11.2336133184481 | etot = -8.13378367425162 +839000 ekin = 1.38164226048355 | erot = 1.69827238732617 | epot = -11.2136983224206 | etot = -8.13378367461086 +840000 ekin = 1.37281419759143 | erot = 1.71791872251442 | epot = -11.2245165952046 | etot = -8.13378367509872 +841000 ekin = 1.38251849257029 | erot = 1.74222357851784 | epot = -11.2585257466759 | etot = -8.13378367558775 +842000 ekin = 1.40440816037656 | erot = 1.77053653211612 | epot = -11.3087283685373 | etot = -8.13378367604459 +843000 ekin = 1.43288890065947 | erot = 1.80208713667178 | epot = -11.3687597138102 | etot = -8.13378367647898 +844000 ekin = 1.46337506006249 | erot = 1.83581425282211 | epot = -11.4329729898064 | etot = -8.13378367692178 +845000 ekin = 1.49225139202149 | erot = 1.87011931212423 | epot = -11.4961543815405 | etot = -8.13378367739482 +846000 ekin = 1.51675477732079 | erot = 1.90271354992434 | epot = -11.5532520051143 | etot = -8.1337836778692 +847000 ekin = 1.53514567840233 | erot = 1.93076451235142 | epot = -11.5996938689732 | etot = -8.1337836782195 +848000 ekin = 1.54758817369235 | erot = 1.95149729814727 | epot = -11.6328691500911 | etot = -8.1337836782515 +849000 ekin = 1.55740275464435 | erot = 1.96313933262388 | epot = -11.6543257651229 | etot = -8.13378367785465 +850000 ekin = 1.57132389478935 | erot = 1.96572299040244 | epot = -11.6708305623722 | etot = -8.13378367718037 +851000 ekin = 1.59707563407619 | erot = 1.96110149806653 | epot = -11.6919608087796 | etot = -8.13378367663691 +852000 ekin = 1.63865350681412 | erot = 1.95197424490086 | epot = -11.7244114283858 | etot = -8.13378367667083 +853000 ekin = 1.69191652620986 | erot = 1.94037118659739 | epot = -11.7660713902747 | etot = -8.13378367746741 +854000 ekin = 1.74370783938037 | erot = 1.92645693729426 | epot = -11.8039484553812 | etot = -8.13378367870661 +855000 ekin = 1.77620146768418 | erot = 1.90847431922648 | epot = -11.8184594668595 | etot = -8.13378367994886 +856000 ekin = 1.77433273067642 | erot = 1.88315817895787 | epot = -11.7912745901343 | etot = -8.13378368050002 +857000 ekin = 1.73346273112572 | erot = 1.84735528625896 | epot = -11.7146016973811 | etot = -8.13378367999646 +858000 ekin = 1.66317903363266 | erot = 1.7994664359098 | epot = -11.5964291480754 | etot = -8.1337836785329 +859000 ekin = 1.58513293587896 | erot = 1.74007953778942 | epot = -11.4589961502843 | etot = -8.13378367661596 +860000 ekin = 1.52581941899221 | erot = 1.67168470683099 | epot = -11.3312878007233 | etot = -8.13378367490011 +861000 ekin = 1.50775028862609 | erot = 1.59782760852934 | epot = -11.2393615710195 | etot = -8.13378367386411 +862000 ekin = 1.54306866516068 | erot = 1.52225954350351 | epot = -11.1991118823091 | etot = -8.13378367364494 +863000 ekin = 1.63171594825787 | erot = 1.44845127666277 | epot = -11.213950899006 | etot = -8.13378367408539 +864000 ekin = 1.76367870922739 | erot = 1.37946093989893 | epot = -11.2769233240372 | etot = -8.13378367491086 +865000 ekin = 1.92306453203341 | erot = 1.31796433684458 | epot = -11.3748125447456 | etot = -8.13378367586766 +866000 ekin = 2.09215456621248 | erot = 1.26628925949238 | epot = -11.4922275022635 | etot = -8.13378367655859 +867000 ekin = 2.25558706900038 | erot = 1.22649711081648 | epot = -11.6158678571089 | etot = -8.13378367729208 +868000 ekin = 2.40057443855628 | erot = 1.20017706470873 | epot = -11.7345351810599 | etot = -8.13378367779485 +869000 ekin = 2.51819395481234 | erot = 1.18842551852403 | epot = -11.8404031514077 | etot = -8.1337836780713 +870000 ekin = 2.60380767867222 | erot = 1.19178595581356 | epot = -11.9293773127034 | etot = -8.13378367821764 +871000 ekin = 2.65597330736975 | erot = 1.21008900039281 | epot = -11.9998459860857 | etot = -8.13378367832316 +872000 ekin = 2.67413391935025 | erot = 1.24223617324268 | epot = -12.0501537713228 | etot = -8.13378367872988 +873000 ekin = 2.6552381342363 | erot = 1.28590823623526 | epot = -12.074930049832 | etot = -8.13378367936043 +874000 ekin = 2.59426343771486 | erot = 1.33769628052759 | epot = -12.0657433982658 | etot = -8.13378368002336 +875000 ekin = 2.48661884983932 | erot = 1.39359938638622 | epot = -12.0140019165834 | etot = -8.13378368035786 +876000 ekin = 2.33257163351496 | erot = 1.44985984400568 | epot = -11.9162151575154 | etot = -8.13378367999475 +877000 ekin = 2.14151731604679 | erot = 1.50380376702378 | epot = -11.7791047618951 | etot = -8.13378367882451 +878000 ekin = 1.932832003629 | erot = 1.55419737626239 | epot = -11.6208130570763 | etot = -8.13378367718492 +879000 ekin = 1.73117573621979 | erot = 1.60084517426536 | epot = -11.4658045862297 | etot = -8.13378367574457 +880000 ekin = 1.55787151334954 | erot = 1.64373016529537 | epot = -11.3353853536958 | etot = -8.13378367505087 +881000 ekin = 1.42384142186798 | erot = 1.68244604597635 | epot = -11.2400711429721 | etot = -8.1337836751278 +882000 ekin = 1.32893688552342 | erot = 1.71640874220465 | epot = -11.1791293032808 | etot = -8.13378367555272 +883000 ekin = 1.26714280188822 | erot = 1.74554142973579 | epot = -11.1464679073511 | etot = -8.13378367572706 +884000 ekin = 1.23268823939063 | erot = 1.77071758338062 | epot = -11.1371894987175 | etot = -8.13378367594624 +885000 ekin = 1.22008849592431 | erot = 1.793121667761 | epot = -11.1469938397908 | etot = -8.13378367610554 +886000 ekin = 1.22532479940098 | erot = 1.81382115988278 | epot = -11.1729296355223 | etot = -8.13378367623854 +887000 ekin = 1.24494548145927 | erot = 1.83336039585811 | epot = -11.21208955378 | etot = -8.13378367646266 +888000 ekin = 1.27500212940806 | erot = 1.85168867062894 | epot = -11.2604744767863 | etot = -8.13378367674929 +889000 ekin = 1.31152735306242 | erot = 1.86844690092859 | epot = -11.3137579310936 | etot = -8.13378367710254 +890000 ekin = 1.3498631765703 | erot = 1.88304641021545 | epot = -11.3666932643095 | etot = -8.13378367752371 +891000 ekin = 1.38390530587808 | erot = 1.89468392872775 | epot = -11.4123729126909 | etot = -8.13378367808506 +892000 ekin = 1.40569396149735 | erot = 1.9022674860451 | epot = -11.4417451265517 | etot = -8.13378367900926 +893000 ekin = 1.40448289128716 | erot = 1.90432470721805 | epot = -11.4425912782068 | etot = -8.13378367970162 +894000 ekin = 1.37144289541472 | erot = 1.89954368983534 | epot = -11.4047702652371 | etot = -8.13378367998709 +895000 ekin = 1.30348486055177 | erot = 1.88750422908343 | epot = -11.3247727658088 | etot = -8.13378367617357 +896000 ekin = 1.22187337143717 | erot = 1.87071061589499 | epot = -11.2263676628434 | etot = -8.13378367551128 +897000 ekin = 1.14754845934872 | erot = 1.85263803756603 | epot = -11.1339701714171 | etot = -8.13378367450233 +898000 ekin = 1.08944016800739 | erot = 1.83653761246719 | epot = -11.0597614543947 | etot = -8.13378367392007 +899000 ekin = 1.05403951309466 | erot = 1.82413022548821 | epot = -11.0119534121708 | etot = -8.13378367358794 +900000 ekin = 1.04500203485724 | erot = 1.81619426241825 | epot = -10.994979970873 | etot = -8.13378367359756 +901000 ekin = 1.06222207054372 | erot = 1.8123440301414 | epot = -11.0083497746079 | etot = -8.13378367392275 +902000 ekin = 1.10209714029207 | erot = 1.81111462834152 | epot = -11.0469954430829 | etot = -8.13378367444936 +903000 ekin = 1.15876030972024 | erot = 1.81037876509514 | epot = -11.1029227498417 | etot = -8.13378367502628 +904000 ekin = 1.22532881895693 | erot = 1.80797942269356 | epot = -11.1670919176146 | etot = -8.13378367596416 +905000 ekin = 1.29206809096424 | erot = 1.80250391168621 | epot = -11.2283556791119 | etot = -8.13378367646147 +906000 ekin = 1.35183435772567 | erot = 1.79300035909436 | epot = -11.2786183935736 | etot = -8.13378367675354 +907000 ekin = 1.39979991721213 | erot = 1.77946415986595 | epot = -11.3130477540359 | etot = -8.13378367695782 +908000 ekin = 1.43268044609659 | erot = 1.76253539590784 | epot = -11.3289995190119 | etot = -8.13378367700745 +909000 ekin = 1.44897967082509 | erot = 1.74341748083575 | epot = -11.3261808285436 | etot = -8.13378367688281 +910000 ekin = 1.44937912071043 | erot = 1.72390580468978 | epot = -11.307068601954 | etot = -8.13378367655379 +911000 ekin = 1.43727653438468 | erot = 1.70617572444023 | epot = -11.2772359348716 | etot = -8.13378367604669 +912000 ekin = 1.41843447946169 | erot = 1.69263823279422 | epot = -11.2448563876992 | etot = -8.13378367544329 +913000 ekin = 1.40006193727622 | erot = 1.68549441014308 | epot = -11.219340022283 | etot = -8.13378367486371 +914000 ekin = 1.38958825652739 | erot = 1.68634774669615 | epot = -11.2097196776933 | etot = -8.13378367446975 +915000 ekin = 1.39244840974392 | erot = 1.69595180429013 | epot = -11.2221838884456 | etot = -8.13378367441153 +916000 ekin = 1.41015013786076 | erot = 1.71401831934436 | epot = -11.2579521319716 | etot = -8.13378367476645 +917000 ekin = 1.4392962874655 | erot = 1.73916763957947 | epot = -11.3122476025345 | etot = -8.13378367548949 +918000 ekin = 1.47227942008796 | erot = 1.76903078778361 | epot = -11.3750938842682 | etot = -8.13378367639659 +919000 ekin = 1.49986621134982 | erot = 1.80052098765843 | epot = -11.4341708761906 | etot = -8.13378367718234 +920000 ekin = 1.51501276726728 | erot = 1.83027923157205 | epot = -11.479075676427 | etot = -8.13378367758768 +921000 ekin = 1.50567012576534 | erot = 1.85806252988137 | epot = -11.4975163324903 | etot = -8.13378367684357 +922000 ekin = 1.50530570323642 | erot = 1.88405749106785 | epot = -11.5231468709211 | etot = -8.13378367661687 +923000 ekin = 1.51005072433124 | erot = 1.89398296690106 | epot = -11.5378173670833 | etot = -8.13378367585097 +924000 ekin = 1.52928061407801 | erot = 1.89561779618601 | epot = -11.5586820856961 | etot = -8.13378367543205 +925000 ekin = 1.56873673478303 | erot = 1.88910082537247 | epot = -11.5916212358692 | etot = -8.13378367571368 +926000 ekin = 1.623719119736 | erot = 1.87429650615988 | epot = -11.6317993025749 | etot = -8.13378367667902 +927000 ekin = 1.67952368823402 | erot = 1.85068760729924 | epot = -11.6639949734866 | etot = -8.13378367795335 +928000 ekin = 1.71651232215492 | erot = 1.81783745617795 | epot = -11.6681334573616 | etot = -8.13378367902875 +929000 ekin = 1.71702543500849 | erot = 1.7761409547827 | epot = -11.6269500692948 | etot = -8.13378367950356 +930000 ekin = 1.67099558011226 | erot = 1.72742888865563 | epot = -11.5322081479668 | etot = -8.13378367919888 +931000 ekin = 1.57874462940356 | erot = 1.67513457878369 | epot = -11.3876628863509 | etot = -8.13378367816365 +932000 ekin = 1.45079208833672 | erot = 1.62392798294326 | epot = -11.208503747902 | etot = -8.13378367662198 +933000 ekin = 1.30531756655107 | erot = 1.57894108978416 | epot = -11.0180423312269 | etot = -8.1337836748917 +934000 ekin = 1.16422089209607 | erot = 1.54485802085233 | epot = -10.8428625862405 | etot = -8.1337836732921 +935000 ekin = 1.04864498106518 | erot = 1.52509208502931 | epot = -10.7075207382517 | etot = -8.13378367215725 +936000 ekin = 0.97470928197414 | erot = 1.52116327413384 | epot = -10.6296562277879 | etot = -8.13378367167996 +937000 ekin = 0.950462284702358 | erot = 1.53244919059087 | epot = -10.616695147248 | etot = -8.13378367195482 +938000 ekin = 0.974421294583295 | erot = 1.55616006625871 | epot = -10.6643650337801 | etot = -8.13378367293808 +939000 ekin = 1.03606886759094 | erot = 1.58755449221726 | epot = -10.7574070342586 | etot = -8.13378367445039 +940000 ekin = 1.11826840897929 | erot = 1.62042988761827 | epot = -10.8724819727897 | etot = -8.13378367619211 +941000 ekin = 1.20122028436166 | erot = 1.64794231894323 | epot = -10.9829462810871 | etot = -8.13378367778225 +942000 ekin = 1.26717763526718 | erot = 1.66371923758655 | epot = -11.0646805517328 | etot = -8.13378367887906 +943000 ekin = 1.30509212265462 | erot = 1.66314531188336 | epot = -11.1020211136571 | etot = -8.13378367911911 +944000 ekin = 1.3139237763007 | erot = 1.64449670932369 | epot = -11.0922041641376 | etot = -8.13378367851323 +945000 ekin = 1.30237464142681 | erot = 1.60929976332954 | epot = -11.0454580821011 | etot = -8.13378367734473 +946000 ekin = 1.28506402176001 | erot = 1.56181037072794 | epot = -10.9806580685974 | etot = -8.13378367610942 +947000 ekin = 1.27634122926031 | erot = 1.50774431809126 | epot = -10.9178692226282 | etot = -8.13378367527659 +948000 ekin = 1.28467886086298 | erot = 1.45281197104727 | epot = -10.8712745069726 | etot = -8.13378367506231 +949000 ekin = 1.31037739798746 | erot = 1.40157240487559 | epot = -10.8457334782341 | etot = -8.1337836753711 +950000 ekin = 1.34722619716906 | erot = 1.3568868979842 | epot = -10.8378967710771 | etot = -8.13378367592388 +951000 ekin = 1.38650860498497 | erot = 1.31991933557737 | epot = -10.8402116169905 | etot = -8.13378367642818 +952000 ekin = 1.421447087831 | erot = 1.29081153979046 | epot = -10.84604230425 | etot = -8.13378367662858 +953000 ekin = 1.44882630163939 | erot = 1.26905801707694 | epot = -10.8516679954638 | etot = -8.13378367674752 +954000 ekin = 1.46839021225272 | erot = 1.25288009756807 | epot = -10.8550539863921 | etot = -8.13378367657131 +955000 ekin = 1.48389177420735 | erot = 1.24071489729452 | epot = -10.8583903477773 | etot = -8.13378367627542 +956000 ekin = 1.50041047255739 | erot = 1.23152280194284 | epot = -10.865716950577 | etot = -8.13378367607677 +957000 ekin = 1.52124212096693 | erot = 1.22481048447594 | epot = -10.8798362815372 | etot = -8.13378367609429 +958000 ekin = 1.54632227618744 | erot = 1.22051886332113 | epot = -10.9006248157658 | etot = -8.13378367625721 +959000 ekin = 1.57324294423871 | erot = 1.21891910555264 | epot = -10.9259457261608 | etot = -8.1337836763695 +960000 ekin = 1.59969206086875 | erot = 1.22060656116838 | epot = -10.9540822984235 | etot = -8.1337836763864 +961000 ekin = 1.62253440888993 | erot = 1.22677323459116 | epot = -10.9830913197429 | etot = -8.13378367626177 +962000 ekin = 1.64127229281945 | erot = 1.23851881095622 | epot = -11.0135747798977 | etot = -8.133783676122 +963000 ekin = 1.65616190916698 | erot = 1.25678969037885 | epot = -11.0467352756897 | etot = -8.13378367614384 +964000 ekin = 1.66566514666451 | erot = 1.28218253876047 | epot = -11.0816313616704 | etot = -8.13378367624546 +965000 ekin = 1.66770285606757 | erot = 1.31455464601019 | epot = -11.1160411786495 | etot = -8.13378367657176 +966000 ekin = 1.6581069535733 | erot = 1.35314679870501 | epot = -11.145037429086 | etot = -8.13378367680773 +967000 ekin = 1.6340191426093 | erot = 1.39653020323183 | epot = -11.164333022772 | etot = -8.13378367693091 +968000 ekin = 1.59493851000743 | erot = 1.44254096624089 | epot = -11.171263153312 | etot = -8.13378367706365 +969000 ekin = 1.54116624535086 | erot = 1.4883056650783 | epot = -11.1632555877659 | etot = -8.13378367733677 +970000 ekin = 1.47195251630965 | erot = 1.53048570942868 | epot = -11.1362219034456 | etot = -8.13378367770727 +971000 ekin = 1.38571363570397 | erot = 1.56593199014109 | epot = -11.0854293034529 | etot = -8.13378367760786 +972000 ekin = 1.2844612509872 | erot = 1.59277024067381 | epot = -11.0110151691096 | etot = -8.13378367744862 +973000 ekin = 1.17320809752836 | erot = 1.61049478406713 | epot = -10.9174865582804 | etot = -8.13378367668489 +974000 ekin = 1.06313422542289 | erot = 1.62023440485558 | epot = -10.8171523056985 | etot = -8.13378367542 +975000 ekin = 0.97098763557619 | erot = 1.62445057720854 | epot = -10.7292218868794 | etot = -8.13378367409465 +976000 ekin = 0.91351783966156 | erot = 1.62592320586085 | epot = -10.6732247188146 | etot = -8.13378367329216 +977000 ekin = 0.900210301809895 | erot = 1.62660680269658 | epot = -10.6606007778788 | etot = -8.13378367337233 +978000 ekin = 0.928774961855102 | erot = 1.62702792387329 | epot = -10.6895865599753 | etot = -8.13378367424692 +979000 ekin = 0.986309691310116 | erot = 1.62661905645026 | epot = -10.7467124231103 | etot = -8.13378367534995 +980000 ekin = 1.0560418464208 | erot = 1.62477777160401 | epot = -10.8146032941482 | etot = -8.13378367612342 +981000 ekin = 1.12469745191456 | erot = 1.62193499389755 | epot = -10.8804161220952 | etot = -8.1337836762831 +982000 ekin = 1.18655422424979 | erot = 1.61989865006664 | epot = -10.9402365502154 | etot = -8.133783675899 +983000 ekin = 1.24323393226582 | erot = 1.6213893247498 | epot = -10.998406932262 | etot = -8.13378367524638 +984000 ekin = 1.3007289224841 | erot = 1.62917854395174 | epot = -11.0636911410593 | etot = -8.13378367462348 +985000 ekin = 1.3657579887055 | erot = 1.64530549445309 | epot = -11.1448471574172 | etot = -8.13378367425859 +986000 ekin = 1.44269014534723 | erot = 1.67060135266118 | epot = -11.2470751723069 | etot = -8.13378367429852 +987000 ekin = 1.53139017840676 | erot = 1.70450616378661 | epot = -11.3696800170058 | etot = -8.13378367481245 +988000 ekin = 1.62542517207335 | erot = 1.74490463007085 | epot = -11.504113477996 | etot = -8.13378367585183 +989000 ekin = 1.70973314631196 | erot = 1.78758054110428 | epot = -11.6310973645961 | etot = -8.13378367717991 +990000 ekin = 1.76834990883591 | erot = 1.82854801274317 | epot = -11.7306815999595 | etot = -8.13378367838041 +991000 ekin = 1.78717585350667 | erot = 1.86445265992369 | epot = -11.7854121925014 | etot = -8.133783679071 +992000 ekin = 1.75808069003026 | erot = 1.89344947584339 | epot = -11.7853138449038 | etot = -8.13378367903015 +993000 ekin = 1.68149922498393 | erot = 1.91587779315319 | epot = -11.7311606964116 | etot = -8.13378367827449 +994000 ekin = 1.56634005209159 | erot = 1.93428820863977 | epot = -11.6344119377119 | etot = -8.13378367698052 +995000 ekin = 1.4280735459805 | erot = 1.95281321443276 | epot = -11.5146704358241 | etot = -8.13378367541087 +996000 ekin = 1.28578073803757 | erot = 1.97614374563733 | epot = -11.395708157556 | etot = -8.13378367388114 +997000 ekin = 1.15849049936959 | erot = 2.00849321026896 | epot = -11.3007673823119 | etot = -8.13378367267339 +998000 ekin = 1.06172554149893 | erot = 2.05288173761918 | epot = -11.2483909510631 | etot = -8.133783671945 +999000 ekin = 1.00534863216522 | erot = 2.11083351117271 | epot = -11.2499658150715 | etot = -8.13378367173359 +1000000 ekin = 0.992888346872309 | erot = 2.18232106768115 | epot = -11.3089930865736 | etot = -8.1337836720201 + 1000000 0.073547285 -1.1520387 0.021139403 -1.0316105 -4.7686303e-05 64000 +Loop time of 13.756 on 4 procs for 1000000 steps with 10 atoms + +Performance: 62808.788 tau/day, 72695.357 timesteps/s +99.6% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 2.0908 | 4.5747 | 7.698 | 93.9 | 33.26 +Bond | 0.21019 | 0.2687 | 0.32615 | 9.6 | 1.95 +Neigh | 0.005636 | 0.0056895 | 0.005729 | 0.0 | 0.04 +Comm | 3.3072 | 6.7911 | 9.3078 | 83.5 | 49.37 +Output | 0.073535 | 0.076852 | 0.083027 | 1.3 | 0.56 +Modify | 0.57149 | 0.61083 | 0.65106 | 4.8 | 4.44 +Other | | 1.428 | | | 10.38 + +Nlocal: 2.50000 ave 3 max 2 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Nghost: 7.50000 ave 8 max 7 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Neighs: 9.25000 ave 16 max 1 min +Histogram: 1 0 0 1 0 0 0 0 1 1 + +Total # of neighbors = 37 +Ave neighs/atom = 3.7000000 +Ave special neighs/atom = 3.6000000 +Neighbor list builds = 1000 +Dangerous builds = 0 + +write_data last_config.${number}.* nocoeff +write_data last_config.3.* nocoeff +System init for write_data ... +#write_restart last_config.${number}.* +Total wall time: 0:00:13 diff --git a/examples/PACKAGES/cgdna/examples/oxDNA2/unique_bp/in.duplex4.4type b/examples/PACKAGES/cgdna/examples/oxDNA2/unique_bp/in.duplex4.4type index ebbd00c0e2..8be01b1b3e 100644 --- a/examples/PACKAGES/cgdna/examples/oxDNA2/unique_bp/in.duplex4.4type +++ b/examples/PACKAGES/cgdna/examples/oxDNA2/unique_bp/in.duplex4.4type @@ -11,7 +11,7 @@ units lj dimension 3 -newton off +newton on boundary p p p @@ -84,3 +84,4 @@ dump_modify out format line "%d %d %d %22.15le %22.15le %22.15le %d %d %d %22 run 1000000 write_data last_config.${number}.* nocoeff +#write_restart last_config.${number}.* diff --git a/examples/PACKAGES/cgdna/examples/oxDNA2/unique_bp/in.duplex4.8type b/examples/PACKAGES/cgdna/examples/oxDNA2/unique_bp/in.duplex4.8type index 9945dc5366..3223080aef 100644 --- a/examples/PACKAGES/cgdna/examples/oxDNA2/unique_bp/in.duplex4.8type +++ b/examples/PACKAGES/cgdna/examples/oxDNA2/unique_bp/in.duplex4.8type @@ -11,7 +11,7 @@ units lj dimension 3 -newton off +newton on boundary p p p @@ -84,3 +84,4 @@ dump_modify out format line "%d %d %d %22.15le %22.15le %22.15le %d %d %d %22 run 1000000 write_data last_config.${number}.* nocoeff +#write_restart last_config.${number}.* diff --git a/examples/PACKAGES/cgdna/examples/oxDNA2/unique_bp/log.27May21.duplex4.4type.g++1 b/examples/PACKAGES/cgdna/examples/oxDNA2/unique_bp/log.27May21.duplex4.4type.g++1 deleted file mode 100644 index 080db1e84f..0000000000 --- a/examples/PACKAGES/cgdna/examples/oxDNA2/unique_bp/log.27May21.duplex4.4type.g++1 +++ /dev/null @@ -1,1229 +0,0 @@ -LAMMPS (27 May 2021) -variable number equal 4 -variable ofreq equal 1000 -variable efreq equal 1000 - -variable ntype equal 4 - -variable T equal 0.1 -variable rhos equal 0.2 - -units lj - -dimension 3 - -newton off - -boundary p p p - -atom_style hybrid bond ellipsoid oxdna -WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (../atom_vec_hybrid.cpp:157) -atom_modify sort 0 1.0 - -# Pair interactions require lists of neighbours to be calculated -neighbor 2.0 bin -neigh_modify every 10 delay 0 check yes - -read_data data.duplex4.4type -Reading data file ... - orthogonal box = (-20.000000 -20.000000 -20.000000) to (20.000000 20.000000 20.000000) - 1 by 1 by 1 MPI processor grid - reading atoms ... - 26 atoms - reading velocities ... - 26 velocities - scanning bonds ... - 2 = max bonds/atom - 26 ellipsoids - reading bonds ... - 24 bonds -Finding 1-2 1-3 1-4 neighbors ... - special bond factors lj: 0 0 0 - special bond factors coul: 0 0 0 - 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 = 0.000 seconds - read_data CPU = 0.003 seconds - -mass * 3.1575 # sets per-type mass if not in data file -set atom * mass 3.1575 # sets per-atom mass -Setting atom values ... - 26 settings made for mass - -group all type 1 4 -26 atoms in group all - -# oxDNA2 bond interactions - FENE backbone -bond_style oxdna2/fene -bond_coeff * 2.0 0.25 0.7564 -special_bonds lj 0 1 1 -Finding 1-2 1-3 1-4 neighbors ... - special bond factors lj: 0 1 1 - special bond factors coul: 0 0 0 - 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 = 0.000 seconds - -# 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 0.75 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 0.75 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 - -label loop -variable base loop ${ntype} -variable base loop 4 - variable basemod equal ${base}%4 - variable basemod equal 1%4 - if "${basemod} == 1" then "variable comp equal ${base}+3" "pair_coeff ${base} ${comp} 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" -variable comp equal ${base}+3 -variable comp equal 1+3 -pair_coeff ${base} ${comp} 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 1 ${comp} oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 -pair_coeff 1 4 oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 - if "${basemod} == 2" then "variable comp equal ${base}+1" "pair_coeff ${base} ${comp} 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" -next base -jump in.duplex4.4type loop -variable base loop ${ntype} -variable base loop 4 - variable basemod equal ${base}%4 - variable basemod equal 2%4 - if "${basemod} == 1" then "variable comp equal ${base}+3" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45" - if "${basemod} == 2" then "variable comp equal ${base}+1" "pair_coeff ${base} ${comp} 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" -variable comp equal ${base}+1 -variable comp equal 2+1 -pair_coeff ${base} ${comp} 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 ${comp} 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 -next base -jump in.duplex4.4type loop -variable base loop ${ntype} -variable base loop 4 - variable basemod equal ${base}%4 - variable basemod equal 3%4 - if "${basemod} == 1" then "variable comp equal ${base}+3" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45" - if "${basemod} == 2" then "variable comp equal ${base}+1" "pair_coeff ${base} ${comp} 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" -next base -jump in.duplex4.4type loop -variable base loop ${ntype} -variable base loop 4 - variable basemod equal ${base}%4 - variable basemod equal 4%4 - if "${basemod} == 1" then "variable comp equal ${base}+3" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45" - if "${basemod} == 2" then "variable comp equal ${base}+1" "pair_coeff ${base} ${comp} 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" -next base -jump in.duplex4.4type loop - -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} ${rhos} 0.815 -pair_coeff * * oxdna2/dh 0.1 ${rhos} 0.815 -pair_coeff * * oxdna2/dh 0.1 0.2 0.815 - -# Langevin dynamics -fix 1 all nve/asphere -fix 2 all langevin ${T} ${T} 2.5 457145 angmom 10 -fix 2 all langevin 0.1 ${T} 2.5 457145 angmom 10 -fix 2 all langevin 0.1 0.1 2.5 457145 angmom 10 - -timestep 1e-5 - -#comm_style tiled -fix 3 all balance 1000 1.03 shift xyz 10 1.03 -comm_modify cutoff 3.8 - -compute quat all property/atom quatw quati quatj quatk - -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}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz -dump out all custom 1000 out.${number}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz -dump out all custom 1000 out.4.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz -dump_modify out sort id -dump_modify out format line "%d %d %d %22.15le %22.15le %22.15le %d %d %d %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le" - -run 1000000 -Neighbor list info ... - update every 10 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 5.6389877 - ghost atom cutoff = 5.6389877 - binsize = 2.8194939, bins = 15 15 15 - 5 neighbor lists, perpetual/occasional/extra = 5 0 0 - (1) pair oxdna2/excv, perpetual - attributes: half, newton off - pair build: half/bin/newtoff - stencil: full/bin/3d - bin: standard - (2) pair oxdna2/hbond, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (3) pair oxdna2/xstk, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (4) pair oxdna2/coaxstk, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (5) pair oxdna2/dh, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none -WARNING: Communication cutoff adjusted to 5.638987723814632 (../comm.cpp:739) -0 ekin = 3.74991604702378 | erot = 3.45272678980464 | epot = -37.374200901142 | etot = -30.1715580643136 -Per MPI rank memory allocation (min/avg/max) = 9.578 | 9.578 | 9.578 Mbytes -Step Temp E_pair E_mol TotEng Press Volume - 0 0.099997761 -1.4717559 0.03428661 -1.2932417 5.6146609e-05 64000 -1000 ekin = 3.83184879800819 | erot = 3.50203401022061 | epot = -37.4730508915114 | etot = -30.1391680832826 -2000 ekin = 3.82227374831519 | erot = 3.79878100905234 | epot = -37.616191007464 | etot = -29.9951362500965 -3000 ekin = 3.90938932030971 | erot = 4.1584025695072 | epot = -37.7430329723255 | etot = -29.6752410825086 -4000 ekin = 3.82373321902577 | erot = 4.12183047279799 | epot = -37.8313543569025 | etot = -29.8857906650788 -5000 ekin = 3.7245469506492 | erot = 4.29953523687407 | epot = -37.8617217220935 | etot = -29.8376395345702 -6000 ekin = 3.75585156536887 | erot = 4.31270713695362 | epot = -37.8280629310505 | etot = -29.759504228728 -7000 ekin = 3.79326740841051 | erot = 4.16508360466874 | epot = -37.7640947397914 | etot = -29.8057437267121 -8000 ekin = 3.74746489835263 | erot = 4.25243425677965 | epot = -37.6835135449588 | etot = -29.6836143898265 -9000 ekin = 3.70802697723782 | erot = 4.00193184819408 | epot = -37.589938820096 | etot = -29.8799799946641 -10000 ekin = 3.5813559764108 | erot = 3.86411518632768 | epot = -37.5041732418664 | etot = -30.0587020791279 -11000 ekin = 3.45122934445656 | erot = 4.17035352993105 | epot = -37.485988256137 | etot = -29.8644053817494 -12000 ekin = 3.42435863038455 | erot = 4.2148747253892 | epot = -37.5307136425246 | etot = -29.8914802867509 -13000 ekin = 3.40216979362994 | erot = 4.07292918248778 | epot = -37.6378499557145 | etot = -30.1627509795968 -14000 ekin = 3.29213315521691 | erot = 4.50441987673247 | epot = -37.7761364031321 | etot = -29.9795833711827 -15000 ekin = 3.36883179726037 | erot = 4.91359031415189 | epot = -37.9357367952089 | etot = -29.6533146837967 -16000 ekin = 3.30177911852249 | erot = 5.0959341599744 | epot = -38.143737189117 | etot = -29.7460239106201 -17000 ekin = 3.27867865291038 | erot = 5.45789581601547 | epot = -38.3785999463332 | etot = -29.6420254774074 -18000 ekin = 3.36770908750654 | erot = 5.63036493519876 | epot = -38.5970397067551 | etot = -29.5989656840498 -19000 ekin = 3.29802639540141 | erot = 5.45616396083943 | epot = -38.7810833463914 | etot = -30.0268929901506 -20000 ekin = 3.28760849058064 | erot = 5.26031945979087 | epot = -38.9429500949467 | etot = -30.3950221445752 -21000 ekin = 3.32772748450134 | erot = 5.34990394778083 | epot = -39.0618181252057 | etot = -30.3841866929235 -22000 ekin = 3.34298346296243 | erot = 5.12273250375892 | epot = -39.1360899153794 | etot = -30.670373948658 -23000 ekin = 3.38280280428754 | erot = 5.14933572496704 | epot = -39.1974651493047 | etot = -30.6653266200501 -24000 ekin = 3.43991273776908 | erot = 5.03737353653106 | epot = -39.2427818934623 | etot = -30.7654956191621 -25000 ekin = 3.44382800915661 | erot = 4.56194227438371 | epot = -39.2491545805195 | etot = -31.2433842969791 -26000 ekin = 3.47220361933917 | erot = 4.88028216050144 | epot = -39.2033487475128 | etot = -30.8508629676722 -27000 ekin = 3.47824341108208 | erot = 4.79713670041817 | epot = -39.1340731989048 | etot = -30.8586930874045 -28000 ekin = 3.54835351423495 | erot = 4.6549460773945 | epot = -39.0768463918722 | etot = -30.8735468002427 -29000 ekin = 3.57491058588771 | erot = 4.31737192689198 | epot = -39.0420895500443 | etot = -31.1498070372646 -30000 ekin = 3.51438036654854 | erot = 4.50861299911588 | epot = -39.0276136699747 | etot = -31.0046203043103 -31000 ekin = 3.57650331888537 | erot = 4.40811531091205 | epot = -39.0168289246977 | etot = -31.0322102949003 -32000 ekin = 3.70658082522062 | erot = 4.15949186201365 | epot = -39.017410963825 | etot = -31.1513382765907 -33000 ekin = 3.83721022661993 | erot = 4.05055961618764 | epot = -39.0303039022728 | etot = -31.1425340594653 -34000 ekin = 3.9488588066567 | erot = 3.81495459058985 | epot = -39.0180833389346 | etot = -31.2542699416881 -35000 ekin = 3.97994525138311 | erot = 4.49904715736237 | epot = -38.9543629321031 | etot = -30.4753705233576 -36000 ekin = 3.90049506438254 | erot = 3.99723351860171 | epot = -38.8736492127443 | etot = -30.97592062976 -37000 ekin = 4.00119032736875 | erot = 4.30070706410094 | epot = -38.7576942972652 | etot = -30.4557969057955 -38000 ekin = 4.00581796835635 | erot = 3.82064458204037 | epot = -38.6053485149963 | etot = -30.7788859645996 -39000 ekin = 3.92374370666481 | erot = 3.80679256085699 | epot = -38.4357174066365 | etot = -30.7051811391147 -40000 ekin = 3.81525591020234 | erot = 3.60218215391064 | epot = -38.2889289083717 | etot = -30.8714908442588 -41000 ekin = 3.89801377589288 | erot = 3.52447171643245 | epot = -38.2033074629499 | etot = -30.7808219706246 -42000 ekin = 3.92469802136758 | erot = 3.7220708309091 | epot = -38.1843497161944 | etot = -30.5375808639177 -43000 ekin = 3.9035581905627 | erot = 3.65375269274892 | epot = -38.2197716832792 | etot = -30.6624607999676 -44000 ekin = 3.94906849382527 | erot = 3.48405507068381 | epot = -38.2852323155718 | etot = -30.8521087510627 -45000 ekin = 4.04988136986444 | erot = 3.38338492043344 | epot = -38.3792178397491 | etot = -30.9459515494513 -46000 ekin = 4.12456204511551 | erot = 3.52614566674481 | epot = -38.4473213411913 | etot = -30.796613629331 -47000 ekin = 4.05260082430176 | erot = 3.30110271195189 | epot = -38.4808326895797 | etot = -31.127129153326 -48000 ekin = 3.94672633965036 | erot = 3.3079094466035 | epot = -38.4845357728863 | etot = -31.2298999866324 -49000 ekin = 3.88681575217737 | erot = 3.7826220382333 | epot = -38.441512853504 | etot = -30.7720750630934 -50000 ekin = 3.82899985395713 | erot = 3.78573156370331 | epot = -38.3450518110651 | etot = -30.7303203934047 -51000 ekin = 3.8440574703342 | erot = 3.5318167647978 | epot = -38.2059734024446 | etot = -30.8300991673126 -52000 ekin = 3.72257170524991 | erot = 3.44233441463351 | epot = -38.0493176755068 | etot = -30.8844115556234 -53000 ekin = 3.58458805955591 | erot = 3.40175184254422 | epot = -37.8770316144348 | etot = -30.8906917123346 -54000 ekin = 3.42774104644871 | erot = 3.019334453294 | epot = -37.7242775274777 | etot = -31.277202027735 -55000 ekin = 3.30773758120279 | erot = 3.11354928843073 | epot = -37.5844277892892 | etot = -31.1631409196556 -56000 ekin = 3.30267684217519 | erot = 3.36746893036052 | epot = -37.4528615341921 | etot = -30.7827157616564 -57000 ekin = 3.19775481140565 | erot = 3.06235541109216 | epot = -37.3795633131474 | etot = -31.1194530906496 -58000 ekin = 3.11776701522974 | erot = 3.21225050262699 | epot = -37.3545495658646 | etot = -31.0245320480079 -59000 ekin = 3.02660076850685 | erot = 3.05700513362467 | epot = -37.3753385948442 | etot = -31.2917326927127 -60000 ekin = 3.05479252149933 | erot = 3.09854486170695 | epot = -37.4441725320784 | etot = -31.2908351488721 -61000 ekin = 3.0170447679161 | erot = 3.76451997765653 | epot = -37.5384296958522 | etot = -30.7568649502795 -62000 ekin = 3.04313706615767 | erot = 3.65046217125996 | epot = -37.6255736746588 | etot = -30.9319744372411 -63000 ekin = 3.01457068009159 | erot = 3.63417424777149 | epot = -37.6954625017368 | etot = -31.0467175738737 -64000 ekin = 2.98716002899792 | erot = 3.6682341307717 | epot = -37.7940816265088 | etot = -31.1386874667392 -65000 ekin = 3.02462936411614 | erot = 3.70957377344581 | epot = -37.8868266007907 | etot = -31.1526234632287 -66000 ekin = 3.04943307417966 | erot = 3.64749592963954 | epot = -37.9385532609816 | etot = -31.2416242571625 -67000 ekin = 3.1066499876682 | erot = 3.92441992350054 | epot = -37.9686488739492 | etot = -30.9375789627804 -68000 ekin = 3.10508542338566 | erot = 3.51781674899961 | epot = -37.9831132441551 | etot = -31.3602110717698 -69000 ekin = 3.12460161346405 | erot = 3.45336993587922 | epot = -38.016048039057 | etot = -31.4380764897137 -70000 ekin = 3.2758656602578 | erot = 2.9433048812549 | epot = -38.0712687269606 | etot = -31.8520981854479 -71000 ekin = 3.39211310061244 | erot = 2.74512861011507 | epot = -38.1409313278077 | etot = -32.0036896170801 -72000 ekin = 3.40645093836715 | erot = 2.75927481548162 | epot = -38.2448895790434 | etot = -32.0791638251946 -73000 ekin = 3.52971008848809 | erot = 2.59006671029947 | epot = -38.3559671032089 | etot = -32.2361903044213 -74000 ekin = 3.64539698532463 | erot = 2.94116909218571 | epot = -38.4934235930849 | etot = -31.9068575155746 -75000 ekin = 3.801696795608 | erot = 3.11004664709642 | epot = -38.6561648833572 | etot = -31.7444214406528 -76000 ekin = 3.86343004207976 | erot = 3.33165114941781 | epot = -38.7892518002905 | etot = -31.5941706087929 -77000 ekin = 3.90472352035102 | erot = 3.31177401193371 | epot = -38.8678679983232 | etot = -31.6513704660385 -78000 ekin = 3.9269153046816 | erot = 3.25784074314334 | epot = -38.8969605625463 | etot = -31.7122045147213 -79000 ekin = 3.93607959529908 | erot = 3.16472395725651 | epot = -38.8636036578362 | etot = -31.7628001052806 -80000 ekin = 3.92375596570378 | erot = 3.03932991445862 | epot = -38.7678348516125 | etot = -31.8047489714501 -81000 ekin = 3.94307777153344 | erot = 2.88134017144298 | epot = -38.6473318824763 | etot = -31.8229139394999 -82000 ekin = 3.86696228915961 | erot = 2.89149309255461 | epot = -38.5199433915521 | etot = -31.7614880098378 -83000 ekin = 3.6081427560926 | erot = 2.81572010912292 | epot = -38.3996592376439 | etot = -31.9757963724284 -84000 ekin = 3.71373301448703 | erot = 2.72793818704548 | epot = -38.3011883980017 | etot = -31.8595171964692 -85000 ekin = 3.50951070251159 | erot = 2.79348490714941 | epot = -38.2117363909516 | etot = -31.9087407812906 -86000 ekin = 3.47308524750452 | erot = 3.12141964520655 | epot = -38.1244236248809 | etot = -31.5299187321698 -87000 ekin = 3.47440394227045 | erot = 3.04160702571501 | epot = -38.0440539828501 | etot = -31.5280430148646 -88000 ekin = 3.44172477689074 | erot = 2.9990722717108 | epot = -37.985933210493 | etot = -31.5451361618915 -89000 ekin = 3.46547245050653 | erot = 3.42367325086154 | epot = -37.9432140623316 | etot = -31.0540683609635 -90000 ekin = 3.47276106924418 | erot = 3.41105238494323 | epot = -37.9009776655539 | etot = -31.0171642113665 -91000 ekin = 3.31717291023281 | erot = 4.00503611404964 | epot = -37.8509086765272 | etot = -30.5286996522448 -92000 ekin = 3.30281925189457 | erot = 3.78657692130456 | epot = -37.8308149894368 | etot = -30.7414188162377 -93000 ekin = 3.23932364656724 | erot = 3.46021357148709 | epot = -37.8328101558439 | etot = -31.1332729377896 -94000 ekin = 3.19291152023926 | erot = 3.36401906457213 | epot = -37.8297890174383 | etot = -31.2728584326269 -95000 ekin = 3.11174095364039 | erot = 3.84559531996385 | epot = -37.8285495206063 | etot = -30.871213247002 -96000 ekin = 3.08253957616711 | erot = 4.19970849347949 | epot = -37.8307056468836 | etot = -30.548457577237 -97000 ekin = 3.01019162595086 | erot = 4.79435511235201 | epot = -37.8474383063021 | etot = -30.0428915679993 -98000 ekin = 2.95004498340949 | erot = 4.45721895779629 | epot = -37.8489202082855 | etot = -30.4416562670797 -99000 ekin = 2.91563074020307 | erot = 4.14781823161594 | epot = -37.8396252499933 | etot = -30.7761762781743 -100000 ekin = 2.90648603235873 | erot = 3.81215086067846 | epot = -37.7900595351461 | etot = -31.0714226421089 -101000 ekin = 2.85218071196321 | erot = 3.48991910340801 | epot = -37.7570245236791 | etot = -31.4149247083079 -102000 ekin = 2.86052427330306 | erot = 3.57587365782281 | epot = -37.7214005697291 | etot = -31.2850026386032 -103000 ekin = 2.8891327192239 | erot = 3.41748118405775 | epot = -37.6983180369494 | etot = -31.3917041336678 -104000 ekin = 2.81650081212178 | erot = 3.64361039549593 | epot = -37.6651320682074 | etot = -31.2050208605896 -105000 ekin = 2.79823699847459 | erot = 3.35865525277727 | epot = -37.6511913094719 | etot = -31.4942990582201 -106000 ekin = 2.78255015161699 | erot = 3.64122601097051 | epot = -37.6357012767033 | etot = -31.2119251141158 -107000 ekin = 2.88530590298807 | erot = 3.80038887689837 | epot = -37.6526611371133 | etot = -30.9669663572269 -108000 ekin = 2.83844762508153 | erot = 3.95272494897021 | epot = -37.7224292501162 | etot = -30.9312566760645 -109000 ekin = 2.91484982662488 | erot = 4.34544884566574 | epot = -37.8436434051328 | etot = -30.5833447328422 -110000 ekin = 2.93667443132402 | erot = 4.67698362049716 | epot = -37.9759529936705 | etot = -30.3622949418493 -111000 ekin = 3.11047864616464 | erot = 4.30694673133238 | epot = -38.1028692919236 | etot = -30.6854439144265 -112000 ekin = 3.32630420939175 | erot = 4.07222830175948 | epot = -38.2330557688864 | etot = -30.8345232577351 -113000 ekin = 3.38238157246172 | erot = 4.25399862575992 | epot = -38.4031841501304 | etot = -30.7668039519087 -114000 ekin = 3.40165200205494 | erot = 4.30744946748784 | epot = -38.6070332241658 | etot = -30.897931754623 -115000 ekin = 3.57685598139984 | erot = 4.55740206723824 | epot = -38.8200433287838 | etot = -30.6857852801457 -116000 ekin = 3.75973031177342 | erot = 4.36157654592901 | epot = -39.0323085624547 | etot = -30.9110017047523 -117000 ekin = 4.08170792820106 | erot = 4.22817627757005 | epot = -39.2374888319018 | etot = -30.9276046261307 -118000 ekin = 4.20730049786356 | erot = 4.45363628574763 | epot = -39.4247594107618 | etot = -30.7638226271506 -119000 ekin = 4.26502745539808 | erot = 4.38707691524364 | epot = -39.5609276649307 | etot = -30.908823294289 -120000 ekin = 4.18668022830479 | erot = 4.24219249569083 | epot = -39.6276325806845 | etot = -31.1987598566889 -121000 ekin = 4.37673633947888 | erot = 4.44899930150558 | epot = -39.5989335189463 | etot = -30.7731978779618 -122000 ekin = 4.38970640566175 | erot = 4.08524736298497 | epot = -39.5011631447288 | etot = -31.0262093760821 -123000 ekin = 4.42858502015388 | erot = 3.3866674865171 | epot = -39.3700347945818 | etot = -31.5547822879108 -124000 ekin = 4.41843242629726 | erot = 3.2990259988492 | epot = -39.2496495732995 | etot = -31.5321911481531 -125000 ekin = 4.26174945235079 | erot = 3.29673673713418 | epot = -39.1012418833315 | etot = -31.5427556938465 -126000 ekin = 4.24892047563245 | erot = 3.36728042977254 | epot = -38.9439369649169 | etot = -31.3277360595119 -127000 ekin = 4.20697642244211 | erot = 3.24776092764455 | epot = -38.7860930134988 | etot = -31.3313556634122 -128000 ekin = 4.05115550712502 | erot = 3.47679598409542 | epot = -38.6330582994879 | etot = -31.1051068082675 -129000 ekin = 4.05771564566357 | erot = 3.55109790126645 | epot = -38.5073350485465 | etot = -30.8985215016165 -130000 ekin = 3.96453894213024 | erot = 3.53313522266287 | epot = -38.391565950826 | etot = -30.8938917860329 -131000 ekin = 3.98900505769185 | erot = 3.64077310068002 | epot = -38.2786451293433 | etot = -30.6488669709715 -132000 ekin = 3.73079609117297 | erot = 3.73126171283416 | epot = -38.1409399456635 | etot = -30.6788821416564 -133000 ekin = 3.65247250435604 | erot = 3.53430985836842 | epot = -38.0235035134258 | etot = -30.8367211507014 -134000 ekin = 3.69649402588234 | erot = 3.97356364722734 | epot = -37.9278485959381 | etot = -30.2577909228284 -135000 ekin = 3.57147615494151 | erot = 4.00472599145957 | epot = -37.8397002442412 | etot = -30.2634980978401 -136000 ekin = 3.54164301577371 | erot = 3.88237062104613 | epot = -37.7460882463412 | etot = -30.3220746095214 -137000 ekin = 3.41247180964225 | erot = 3.32750587829706 | epot = -37.624611292303 | etot = -30.8846336043637 -138000 ekin = 3.46206567288778 | erot = 3.47277237990371 | epot = -37.562116148782 | etot = -30.6272780959905 -139000 ekin = 3.46179863350055 | erot = 3.29345554522848 | epot = -37.5218039357363 | etot = -30.7665497570072 -140000 ekin = 3.57268233853845 | erot = 3.52021546572331 | epot = -37.4799882832129 | etot = -30.3870904789511 -141000 ekin = 3.48030321137918 | erot = 3.69147952189479 | epot = -37.4842309048151 | etot = -30.3124481715412 -142000 ekin = 3.63349703801688 | erot = 3.72222694231689 | epot = -37.5326170636814 | etot = -30.1768930833476 -143000 ekin = 3.71391772492725 | erot = 3.32855653910442 | epot = -37.5715573506383 | etot = -30.5290830866066 -144000 ekin = 3.59876610372653 | erot = 3.57133292531719 | epot = -37.6083426167156 | etot = -30.4382435876719 -145000 ekin = 3.5512989873801 | erot = 3.38442665443486 | epot = -37.645703742064 | etot = -30.709978100249 -146000 ekin = 3.57274630492877 | erot = 3.74306660671644 | epot = -37.691839929883 | etot = -30.3760270182378 -147000 ekin = 3.5117518000457 | erot = 4.0750620350483 | epot = -37.7115891932223 | etot = -30.1247753581283 -148000 ekin = 3.52194530375138 | erot = 4.22438638639834 | epot = -37.7453589028592 | etot = -29.9990272127095 -149000 ekin = 3.43829227837994 | erot = 4.25032155928027 | epot = -37.7800675049656 | etot = -30.0914536673054 -150000 ekin = 3.39573759305128 | erot = 4.12519198982267 | epot = -37.7779101405858 | etot = -30.2569805577119 -151000 ekin = 3.38494817974853 | erot = 3.91154836764821 | epot = -37.7346130185548 | etot = -30.4381164711581 -152000 ekin = 3.3392823348606 | erot = 3.82420376901226 | epot = -37.692306373128 | etot = -30.5288202692551 -153000 ekin = 3.38955645731951 | erot = 3.72251905459204 | epot = -37.6703717263954 | etot = -30.5582962144839 -154000 ekin = 3.40170171151684 | erot = 3.95270448125714 | epot = -37.678389708439 | etot = -30.323983515665 -155000 ekin = 3.44581188687109 | erot = 3.52528589615975 | epot = -37.7593041359925 | etot = -30.7882063529616 -156000 ekin = 3.55410349285978 | erot = 3.68359553101928 | epot = -37.8946612865558 | etot = -30.6569622626767 -157000 ekin = 3.67740663285557 | erot = 3.73708949692863 | epot = -38.0406477694048 | etot = -30.6261516396206 -158000 ekin = 3.70912292320975 | erot = 3.62418205239296 | epot = -38.1900046609472 | etot = -30.8566996853445 -159000 ekin = 3.68532826191219 | erot = 3.87298071798096 | epot = -38.2928836797074 | etot = -30.7345746998143 -160000 ekin = 3.72002440516707 | erot = 4.11592492943231 | epot = -38.3652902740975 | etot = -30.5293409394981 -161000 ekin = 3.73388863499049 | erot = 4.42836121024192 | epot = -38.4373191354185 | etot = -30.2750692901861 -162000 ekin = 4.02523829931051 | erot = 4.86807694190568 | epot = -38.4975346699526 | etot = -29.6042194287364 -163000 ekin = 4.03311015138293 | erot = 4.78291233450127 | epot = -38.5597523007636 | etot = -29.7437298148794 -164000 ekin = 4.13350042233596 | erot = 5.01454292769814 | epot = -38.5888368946085 | etot = -29.4407935445744 -165000 ekin = 4.25718467214142 | erot = 4.92225725319178 | epot = -38.5829201612761 | etot = -29.4034782359429 -166000 ekin = 4.11013815046467 | erot = 4.53806000830091 | epot = -38.5467907483034 | etot = -29.8985925895378 -167000 ekin = 4.08710467384557 | erot = 4.20997030650441 | epot = -38.4814936158367 | etot = -30.1844186354868 -168000 ekin = 4.03924000036824 | erot = 3.95993274976389 | epot = -38.3759188508994 | etot = -30.3767461007673 -169000 ekin = 3.94917218886625 | erot = 3.65240127094113 | epot = -38.2594355677077 | etot = -30.6578621079003 -170000 ekin = 3.90935554205295 | erot = 3.78797512477882 | epot = -38.1835201359158 | etot = -30.486189469084 -171000 ekin = 3.87732504895437 | erot = 4.28652570004447 | epot = -38.1402484566641 | etot = -29.9763977076653 -172000 ekin = 3.75957929171811 | erot = 4.02272820820135 | epot = -38.1557340618709 | etot = -30.3734265619515 -173000 ekin = 3.55030915228991 | erot = 4.03115995993289 | epot = -38.2480280629193 | etot = -30.6665589506965 -174000 ekin = 3.61281225750305 | erot = 4.30402685904732 | epot = -38.3795080285351 | etot = -30.4626689119848 -175000 ekin = 3.56741376549368 | erot = 4.24945045724327 | epot = -38.512592945838 | etot = -30.695728723101 -176000 ekin = 3.69966296688439 | erot = 4.22673264606626 | epot = -38.613145916328 | etot = -30.6867503033774 -177000 ekin = 3.72329334774794 | erot = 4.3963702174486 | epot = -38.6555013846404 | etot = -30.5358378194439 -178000 ekin = 3.79919357666777 | erot = 4.00194735045323 | epot = -38.66205820756 | etot = -30.860917280439 -179000 ekin = 3.78008346787866 | erot = 4.05267692212517 | epot = -38.6224110467894 | etot = -30.7896506567856 -180000 ekin = 3.84388711467654 | erot = 3.7091612553256 | epot = -38.5399848480518 | etot = -30.9869364780497 -181000 ekin = 3.78854199589324 | erot = 3.43025530256464 | epot = -38.4472679874806 | etot = -31.2284706890227 -182000 ekin = 3.65298336461987 | erot = 3.41446703840053 | epot = -38.3421256904841 | etot = -31.2746752874636 -183000 ekin = 3.57592466495276 | erot = 3.54000226366919 | epot = -38.2342661287445 | etot = -31.1183392001226 -184000 ekin = 3.59097293869165 | erot = 3.49764131752706 | epot = -38.1237685559037 | etot = -31.035154299685 -185000 ekin = 3.59874593561893 | erot = 3.34180949424636 | epot = -38.034561395544 | etot = -31.0940059656787 -186000 ekin = 3.55637392703386 | erot = 3.60010534755649 | epot = -37.9685691221059 | etot = -30.8120898475155 -187000 ekin = 3.30341471869178 | erot = 3.63282669533315 | epot = -37.9082034969873 | etot = -30.9719620829624 -188000 ekin = 3.25151380843724 | erot = 3.41587081506784 | epot = -37.8374520507026 | etot = -31.1700674271975 -189000 ekin = 3.09888859581596 | erot = 3.51324139411321 | epot = -37.7831379378027 | etot = -31.1710079478736 -190000 ekin = 2.93096647890479 | erot = 3.73100049541747 | epot = -37.7090579094218 | etot = -31.0470909350995 -191000 ekin = 2.78845789536297 | erot = 3.59181404756272 | epot = -37.6234731970087 | etot = -31.243201254083 -192000 ekin = 2.6870850400641 | erot = 3.91911783313644 | epot = -37.5268833853882 | etot = -30.9206805121877 -193000 ekin = 2.65091164661283 | erot = 3.82754219131909 | epot = -37.4213833049328 | etot = -30.9429294670009 -194000 ekin = 2.55372434146197 | erot = 3.81228833556049 | epot = -37.3433541779818 | etot = -30.9773415009593 -195000 ekin = 2.54515296633903 | erot = 3.77157425987469 | epot = -37.2550689450338 | etot = -30.93834171882 -196000 ekin = 2.57228739351373 | erot = 3.48448370430651 | epot = -37.1707275909679 | etot = -31.1139564931476 -197000 ekin = 2.47659034250724 | erot = 3.3178807523235 | epot = -37.1125490303325 | etot = -31.3180779355017 -198000 ekin = 2.47817611131603 | erot = 3.41593598489791 | epot = -37.0628542395746 | etot = -31.1687421433607 -199000 ekin = 2.46398696321841 | erot = 3.79330738397075 | epot = -37.0410272717133 | etot = -30.7837329245241 -200000 ekin = 2.66032750534599 | erot = 3.50045834258025 | epot = -37.0560186461539 | etot = -30.8952327982277 -201000 ekin = 2.82925423269706 | erot = 3.87280363693021 | epot = -37.1094527749142 | etot = -30.4073949052869 -202000 ekin = 2.87690134773418 | erot = 3.73724666810618 | epot = -37.1548849140445 | etot = -30.5407368982041 -203000 ekin = 3.09789929071276 | erot = 3.5468763526948 | epot = -37.1913390618664 | etot = -30.5465634184588 -204000 ekin = 3.22497830820396 | erot = 3.52082166300899 | epot = -37.2064645595877 | etot = -30.4606645883747 -205000 ekin = 3.08968228459861 | erot = 3.62768693137644 | epot = -37.2539593887054 | etot = -30.5365901727303 -206000 ekin = 3.11014150174799 | erot = 3.7385678659097 | epot = -37.3166778706671 | etot = -30.4679685030094 -207000 ekin = 3.1829453735337 | erot = 4.25652712659364 | epot = -37.3463184168163 | etot = -29.9068459166889 -208000 ekin = 3.18396090757435 | erot = 4.43896014450647 | epot = -37.3566061410103 | etot = -29.7336850889295 -209000 ekin = 3.31348354672036 | erot = 3.97662877739666 | epot = -37.3764215045059 | etot = -30.0863091803889 -210000 ekin = 3.17486958285111 | erot = 3.68714944924479 | epot = -37.3622513109276 | etot = -30.5002322788317 -211000 ekin = 3.24777381738383 | erot = 3.39112189744184 | epot = -37.3847088569506 | etot = -30.7458131421249 -212000 ekin = 3.1218235472922 | erot = 3.15133571404841 | epot = -37.4262282165351 | etot = -31.1530689551944 -213000 ekin = 3.12323090197305 | erot = 3.03298058440252 | epot = -37.4993866522037 | etot = -31.3431751658281 -214000 ekin = 3.02782055391862 | erot = 3.51893074263816 | epot = -37.6187398888692 | etot = -31.0719885923124 -215000 ekin = 3.08902625374248 | erot = 3.6205495251311 | epot = -37.8003692924877 | etot = -31.0907935136142 -216000 ekin = 3.04029181666715 | erot = 4.36545701920723 | epot = -38.008684651192 | etot = -30.6029358153176 -217000 ekin = 3.11869416684302 | erot = 4.23835788568566 | epot = -38.175518074188 | etot = -30.8184660216593 -218000 ekin = 3.12136726795469 | erot = 3.996273681316 | epot = -38.3382201370156 | etot = -31.2205791877449 -219000 ekin = 3.24749965239936 | erot = 4.03289859762057 | epot = -38.4910930976407 | etot = -31.2106948476207 -220000 ekin = 3.19731650656636 | erot = 4.16726840142139 | epot = -38.6410163306452 | etot = -31.2764314226575 -221000 ekin = 3.14591003185417 | erot = 4.47643673281146 | epot = -38.7807221211561 | etot = -31.1583753564904 -222000 ekin = 3.06194834255762 | erot = 4.40957176775777 | epot = -38.8960295960945 | etot = -31.4245094857791 -223000 ekin = 3.09392792198329 | erot = 4.36929377800849 | epot = -38.9696160320109 | etot = -31.5063943320191 -224000 ekin = 3.18434099924859 | erot = 4.67414126058087 | epot = -39.0019773177328 | etot = -31.1434950579034 -225000 ekin = 3.26887097312568 | erot = 4.32849031089059 | epot = -39.0446790784002 | etot = -31.4473177943839 -226000 ekin = 3.21195731331507 | erot = 5.11387401999727 | epot = -39.0947841174991 | etot = -30.7689527841868 -227000 ekin = 3.12036258026493 | erot = 5.06347912205035 | epot = -39.0762383614625 | etot = -30.8923966591473 -228000 ekin = 3.09996729726211 | erot = 5.29564700287474 | epot = -39.020898871325 | etot = -30.6252845711882 -229000 ekin = 3.038979337959 | erot = 5.24780237112316 | epot = -38.9575212211327 | etot = -30.6707395120505 -230000 ekin = 3.00051887289145 | erot = 4.62162674048173 | epot = -38.9098464143819 | etot = -31.2877008010087 -231000 ekin = 2.91912781370869 | erot = 4.1632154756593 | epot = -38.8503568044397 | etot = -31.7680135150717 -232000 ekin = 2.80548407611273 | erot = 4.26963451717883 | epot = -38.7971045932123 | etot = -31.7219859999207 -233000 ekin = 2.921352071703 | erot = 4.30663886521624 | epot = -38.7943069633022 | etot = -31.5663160263829 -234000 ekin = 2.89875675710069 | erot = 4.15218445741156 | epot = -38.7953536145697 | etot = -31.7444124000574 -235000 ekin = 2.99243729544443 | erot = 3.66858116296991 | epot = -38.7881689836611 | etot = -32.1271505252468 -236000 ekin = 3.05722012426339 | erot = 3.77007572255966 | epot = -38.8307946718327 | etot = -32.0034988250097 -237000 ekin = 2.9379768603675 | erot = 4.00589644921924 | epot = -38.9299465153368 | etot = -31.9860732057501 -238000 ekin = 2.94144352009249 | erot = 3.88111097233611 | epot = -39.049865747263 | etot = -32.2273112548344 -239000 ekin = 3.10382951223872 | erot = 3.96380163382862 | epot = -39.1526703213399 | etot = -32.0850391752726 -240000 ekin = 3.05998182778603 | erot = 4.32395093282876 | epot = -39.2052189603878 | etot = -31.821286199773 -241000 ekin = 3.07091800265519 | erot = 4.10063821004071 | epot = -39.2356744872186 | etot = -32.0641182745227 -242000 ekin = 2.97211136503678 | erot = 4.19271702506008 | epot = -39.2591861941866 | etot = -32.0943578040897 -243000 ekin = 2.88784895332254 | erot = 4.01063377556437 | epot = -39.2721844581365 | etot = -32.3737017292496 -244000 ekin = 2.72034159299268 | erot = 3.94970789536676 | epot = -39.2969463203695 | etot = -32.62689683201 -245000 ekin = 2.73288139378785 | erot = 4.2955252560862 | epot = -39.3467303394195 | etot = -32.3183236895454 -246000 ekin = 2.68282749729222 | erot = 4.4395870918117 | epot = -39.40368508993 | etot = -32.2812705008261 -247000 ekin = 2.73156079717722 | erot = 4.29997633507679 | epot = -39.4831744493475 | etot = -32.4516373170935 -248000 ekin = 2.71615239962783 | erot = 4.48384110145858 | epot = -39.562569036112 | etot = -32.3625755350256 -249000 ekin = 2.72571373834887 | erot = 4.53350194835673 | epot = -39.6161562336933 | etot = -32.3569405469877 -250000 ekin = 2.67302825179687 | erot = 5.17929377781993 | epot = -39.6758534551746 | etot = -31.8235314255578 -251000 ekin = 2.65073658987032 | erot = 5.39364408144152 | epot = -39.7013652486053 | etot = -31.6569845772935 -252000 ekin = 2.81604561937354 | erot = 5.50799647083818 | epot = -39.6939189845584 | etot = -31.3698768943466 -253000 ekin = 2.83629985586584 | erot = 4.91166111825353 | epot = -39.6825773475312 | etot = -31.9346163734119 -254000 ekin = 2.79908189634042 | erot = 4.88281944777358 | epot = -39.6620010988141 | etot = -31.9800997547001 -255000 ekin = 2.84238496514407 | erot = 4.79166487708071 | epot = -39.6680683880921 | etot = -32.0340185458674 -256000 ekin = 2.82611571908345 | erot = 4.38756969310689 | epot = -39.7220228798982 | etot = -32.5083374677078 -257000 ekin = 2.78077325096868 | erot = 4.56426394538529 | epot = -39.765795760232 | etot = -32.420758563878 -258000 ekin = 2.84466353932839 | erot = 4.94939241805623 | epot = -39.7743058264471 | etot = -31.9802498690625 -259000 ekin = 2.82994372921752 | erot = 4.84156348043274 | epot = -39.784508432178 | etot = -32.1130012225277 -260000 ekin = 2.84769599243485 | erot = 4.63369709433915 | epot = -39.8060470464451 | etot = -32.3246539596711 -261000 ekin = 2.87237157835355 | erot = 4.51865061212274 | epot = -39.7979847736534 | etot = -32.4069625831772 -262000 ekin = 2.96750612225969 | erot = 4.57561390426951 | epot = -39.7782660470081 | etot = -32.2351460204789 -263000 ekin = 2.99289365842386 | erot = 4.20953311292942 | epot = -39.745321167764 | etot = -32.5428943964107 -264000 ekin = 3.02610258005876 | erot = 4.41804994162533 | epot = -39.7005266944524 | etot = -32.2563741727683 -265000 ekin = 3.02210011112748 | erot = 4.29011549844086 | epot = -39.6578667285882 | etot = -32.3456511190199 -266000 ekin = 2.95526029973602 | erot = 3.97220133607363 | epot = -39.5863143733948 | etot = -32.6588527375852 -267000 ekin = 2.96306286479385 | erot = 4.39982365552045 | epot = -39.5117362736934 | etot = -32.1488497533791 -268000 ekin = 2.98837918599786 | erot = 4.59043107838108 | epot = -39.4346030266012 | etot = -31.8557927622223 -269000 ekin = 2.92733730866711 | erot = 4.81492520489309 | epot = -39.3017884762548 | etot = -31.5595259626946 -270000 ekin = 2.90335610024265 | erot = 4.98515255872077 | epot = -39.1437745457484 | etot = -31.255265886785 -271000 ekin = 2.87611923369233 | erot = 5.02631285080424 | epot = -38.9919498909518 | etot = -31.0895178064552 -272000 ekin = 2.87770260774598 | erot = 4.83651556609765 | epot = -38.840809395014 | etot = -31.1265912211704 -273000 ekin = 2.77329089721178 | erot = 4.69693225863749 | epot = -38.6610493537943 | etot = -31.190826197945 -274000 ekin = 2.68625637002662 | erot = 4.51669986790576 | epot = -38.4509728982942 | etot = -31.2480166603618 -275000 ekin = 2.60330324454304 | erot = 4.20171703621295 | epot = -38.218249935628 | etot = -31.413229654872 -276000 ekin = 2.5718307631142 | erot = 3.79152446287654 | epot = -38.0174336495133 | etot = -31.6540784235226 -277000 ekin = 2.49975386368567 | erot = 3.59614150828635 | epot = -37.8474968832235 | etot = -31.7516015112514 -278000 ekin = 2.46398069339708 | erot = 3.65098267442642 | epot = -37.6582057642293 | etot = -31.5432423964058 -279000 ekin = 2.48339824565313 | erot = 3.67548575635034 | epot = -37.5048702413578 | etot = -31.3459862393544 -280000 ekin = 2.53376634761126 | erot = 3.55656380463981 | epot = -37.3937621487776 | etot = -31.3034319965265 -281000 ekin = 2.67002406168562 | erot = 3.81689537677424 | epot = -37.3207483356567 | etot = -30.8338288971968 -282000 ekin = 2.63534042744473 | erot = 3.62617225051185 | epot = -37.2561498174831 | etot = -30.9946371395265 -283000 ekin = 2.62204960593212 | erot = 3.60063437351288 | epot = -37.1865464899413 | etot = -30.9638625104963 -284000 ekin = 2.67681575008792 | erot = 3.61566503901022 | epot = -37.1459845078296 | etot = -30.8535037187314 -285000 ekin = 2.71360352201124 | erot = 3.48822466196448 | epot = -37.1436040722676 | etot = -30.9417758882919 -286000 ekin = 2.72409949367872 | erot = 3.69046973300093 | epot = -37.1515114688671 | etot = -30.7369422421875 -287000 ekin = 2.78141221541724 | erot = 3.56169254019551 | epot = -37.1836412585712 | etot = -30.8405365029585 -288000 ekin = 2.93111949257215 | erot = 3.85252275716863 | epot = -37.2722312757955 | etot = -30.4885890260547 -289000 ekin = 3.22039073654111 | erot = 3.65796134125561 | epot = -37.4105935842029 | etot = -30.5322415064062 -290000 ekin = 3.45543672952173 | erot = 3.63587074171862 | epot = -37.5601919395408 | etot = -30.4688844683004 -291000 ekin = 3.52760878967904 | erot = 4.20430698093704 | epot = -37.7322836777774 | etot = -30.0003679071614 -292000 ekin = 3.68972381818918 | erot = 4.12076553978675 | epot = -37.9100323199299 | etot = -30.099542961954 -293000 ekin = 3.83177225674866 | erot = 4.37726484522711 | epot = -38.0821109906698 | etot = -29.873073888694 -294000 ekin = 4.06640459910184 | erot = 3.74462680595312 | epot = -38.1926156973086 | etot = -30.3815842922536 -295000 ekin = 4.21784736111051 | erot = 3.82616484716773 | epot = -38.2890286287626 | etot = -30.2450164204843 -296000 ekin = 4.26440738773642 | erot = 3.95694734709946 | epot = -38.3824567525617 | etot = -30.1611020177258 -297000 ekin = 4.04618321058694 | erot = 4.11344152769738 | epot = -38.4823151027029 | etot = -30.3226903644186 -298000 ekin = 4.04534420229638 | erot = 4.08413503201913 | epot = -38.5648464298593 | etot = -30.4353671955438 -299000 ekin = 4.05890996735844 | erot = 4.75454163668528 | epot = -38.6394632376441 | etot = -29.8260116336004 -300000 ekin = 4.0635552245577 | erot = 4.46292256841634 | epot = -38.7062117520834 | etot = -30.1797339591093 -301000 ekin = 4.01853385887666 | erot = 4.67242188374991 | epot = -38.7555551980346 | etot = -30.064599455408 -302000 ekin = 3.97170308302892 | erot = 4.62245717998414 | epot = -38.7884989680144 | etot = -30.1943387050014 -303000 ekin = 4.00670279913505 | erot = 4.89772983741924 | epot = -38.7992363136571 | etot = -29.8948036771028 -304000 ekin = 3.81374525151675 | erot = 4.65389365987343 | epot = -38.8327396351168 | etot = -30.3651007237266 -305000 ekin = 3.70792918499057 | erot = 4.53646691129898 | epot = -38.8671341843094 | etot = -30.6227380880198 -306000 ekin = 3.5851913585686 | erot = 4.40317156262038 | epot = -38.8961174826079 | etot = -30.9077545614189 -307000 ekin = 3.52830601019323 | erot = 4.12955816022915 | epot = -38.9381266871204 | etot = -31.280262516698 -308000 ekin = 3.37444573697906 | erot = 3.65266283146944 | epot = -38.9820449321947 | etot = -31.9549363637462 -309000 ekin = 3.29877896595899 | erot = 4.06788139443835 | epot = -39.036569619858 | etot = -31.6699092594607 -310000 ekin = 3.27216182566105 | erot = 3.86752279813193 | epot = -39.0649343092174 | etot = -31.9252496854244 -311000 ekin = 3.26050147382305 | erot = 3.90928978323582 | epot = -39.0580520931937 | etot = -31.8882608361348 -312000 ekin = 3.18483009089521 | erot = 3.90959546619214 | epot = -39.0257212693581 | etot = -31.9312957122708 -313000 ekin = 3.09609326591795 | erot = 3.75025646421262 | epot = -38.9535227577839 | etot = -32.1071730276533 -314000 ekin = 2.95184537018542 | erot = 4.07381717812341 | epot = -38.8888909934783 | etot = -31.8632284451695 -315000 ekin = 2.92238623527567 | erot = 3.96815066682739 | epot = -38.8370494801768 | etot = -31.9465125780737 -316000 ekin = 2.71301507861596 | erot = 3.80807978932931 | epot = -38.799834574398 | etot = -32.2787397064527 -317000 ekin = 2.71357150367647 | erot = 4.15190966526565 | epot = -38.7626719044115 | etot = -31.8971907354694 -318000 ekin = 2.62158267835359 | erot = 4.27134701113436 | epot = -38.7271070788676 | etot = -31.8341773893796 -319000 ekin = 2.55366548062862 | erot = 4.41350408683203 | epot = -38.7297464727616 | etot = -31.7625769053009 -320000 ekin = 2.43397240538545 | erot = 4.29070167476848 | epot = -38.7203908826319 | etot = -31.995716802478 -321000 ekin = 2.4091696193894 | erot = 4.08120981437134 | epot = -38.7041016741435 | etot = -32.2137222403828 -322000 ekin = 2.40921951438691 | erot = 3.84656254092884 | epot = -38.6896664254558 | etot = -32.4338843701401 -323000 ekin = 2.47763175846149 | erot = 3.74024157191534 | epot = -38.6582034756258 | etot = -32.440330145249 -324000 ekin = 2.50557286685258 | erot = 3.62726015904489 | epot = -38.6277589097223 | etot = -32.4949258838248 -325000 ekin = 2.46128003790469 | erot = 3.30955838055057 | epot = -38.6182210526501 | etot = -32.8473826341949 -326000 ekin = 2.5036042222413 | erot = 3.11309077075945 | epot = -38.6155228491478 | etot = -32.998827856147 -327000 ekin = 2.58559564340014 | erot = 3.03172964208485 | epot = -38.6235874334492 | etot = -33.0062621479642 -328000 ekin = 2.7498426607985 | erot = 3.02808338407904 | epot = -38.6550386035095 | etot = -32.8771125586319 -329000 ekin = 2.91966436364517 | erot = 2.97144348177553 | epot = -38.6820454853232 | etot = -32.7909376399025 -330000 ekin = 3.01494295487831 | erot = 3.44138384990523 | epot = -38.7383158304586 | etot = -32.2819890256751 -331000 ekin = 3.02442201542035 | erot = 3.78657407910216 | epot = -38.7939596216321 | etot = -31.9829635271096 -332000 ekin = 3.04445691127442 | erot = 3.8278890195312 | epot = -38.8517978078766 | etot = -31.979451877071 -333000 ekin = 3.03465557138406 | erot = 3.68623317701473 | epot = -38.9019287356726 | etot = -32.1810399872738 -334000 ekin = 2.98091475863421 | erot = 3.87909097065042 | epot = -38.9429458678105 | etot = -32.0829401385258 -335000 ekin = 3.18730692360931 | erot = 3.9229815323581 | epot = -38.9915367606724 | etot = -31.881248304705 -336000 ekin = 3.28082580011883 | erot = 4.25501923477972 | epot = -39.0382949038811 | etot = -31.5024498689825 -337000 ekin = 3.33075954016498 | erot = 4.58632261209064 | epot = -39.0662594017922 | etot = -31.1491772495366 -338000 ekin = 3.31328438683345 | erot = 4.17966745642974 | epot = -39.0415239975115 | etot = -31.5485721542483 -339000 ekin = 3.33917527804133 | erot = 4.28130062815462 | epot = -38.9842917012714 | etot = -31.3638157950755 -340000 ekin = 3.33492148280262 | erot = 4.35651035139101 | epot = -38.8943885223068 | etot = -31.2029566881131 -341000 ekin = 3.34614172096363 | erot = 4.05115720989153 | epot = -38.7823758155587 | etot = -31.3850768847036 -342000 ekin = 3.34251507796678 | erot = 4.42814474655728 | epot = -38.6331517957714 | etot = -30.8624919712473 -343000 ekin = 3.20631341754612 | erot = 3.78967989344564 | epot = -38.4960486393224 | etot = -31.5000553283306 -344000 ekin = 3.07148244251153 | erot = 3.87583965670226 | epot = -38.3948328820768 | etot = -31.447510782863 -345000 ekin = 3.09789874291703 | erot = 3.99460565240904 | epot = -38.3201974875894 | etot = -31.2276930922633 -346000 ekin = 3.02500081268322 | erot = 3.91508207831951 | epot = -38.27506306136 | etot = -31.3349801703573 -347000 ekin = 2.94406849477762 | erot = 3.8622967016244 | epot = -38.2289722622904 | etot = -31.4226070658884 -348000 ekin = 2.95641250006426 | erot = 3.72625853383772 | epot = -38.1919210104045 | etot = -31.5092499765026 -349000 ekin = 3.03918076184473 | erot = 3.94202050743586 | epot = -38.1810668298085 | etot = -31.1998655605279 -350000 ekin = 3.09062612520389 | erot = 3.91215331884812 | epot = -38.2023245264386 | etot = -31.1995450823866 -351000 ekin = 3.13831719496464 | erot = 3.99916602553218 | epot = -38.2111529945909 | etot = -31.0736697740941 -352000 ekin = 3.10196313130342 | erot = 3.92254342354138 | epot = -38.2543166357448 | etot = -31.2298100809 -353000 ekin = 3.17266611312433 | erot = 3.89473509639757 | epot = -38.3205511283306 | etot = -31.2531499188087 -354000 ekin = 3.20288707130886 | erot = 4.38957454856396 | epot = -38.3888699269268 | etot = -30.796408307054 -355000 ekin = 3.1596595759597 | erot = 4.27393537405652 | epot = -38.4369161779509 | etot = -31.0033212279347 -356000 ekin = 3.0196784402613 | erot = 4.46559381130417 | epot = -38.4622452099032 | etot = -30.9769729583378 -357000 ekin = 2.97836465744993 | erot = 4.24123654485003 | epot = -38.4340474220209 | etot = -31.214446219721 -358000 ekin = 2.90298621775703 | erot = 4.00214290087722 | epot = -38.3669225243923 | etot = -31.4617934057581 -359000 ekin = 2.89703951576627 | erot = 3.75540528896982 | epot = -38.2596281019022 | etot = -31.6071832971661 -360000 ekin = 2.89517468979402 | erot = 3.69844688179083 | epot = -38.1408983158931 | etot = -31.5472767443082 -361000 ekin = 2.80138616808295 | erot = 3.38323529451502 | epot = -38.0246589917391 | etot = -31.8400375291411 -362000 ekin = 2.77162168417612 | erot = 2.91331523066537 | epot = -37.9398868290149 | etot = -32.2549499141734 -363000 ekin = 2.78539815378433 | erot = 2.68460040337589 | epot = -37.8665635409938 | etot = -32.3965649838336 -364000 ekin = 2.6806781219229 | erot = 2.78677391239236 | epot = -37.7617899033784 | etot = -32.2943378690631 -365000 ekin = 2.54070043685876 | erot = 2.83653994835753 | epot = -37.6554311404474 | etot = -32.2781907552311 -366000 ekin = 2.41606481092138 | erot = 2.86609766611192 | epot = -37.5516282283376 | etot = -32.2694657513043 -367000 ekin = 2.46811866465482 | erot = 3.34221140329 | epot = -37.4475028758826 | etot = -31.6371728079378 -368000 ekin = 2.42926223365494 | erot = 3.33046663396725 | epot = -37.3674460967945 | etot = -31.6077172291723 -369000 ekin = 2.43816169312792 | erot = 3.26459431026916 | epot = -37.3019788371043 | etot = -31.5992228337072 -370000 ekin = 2.46038177337525 | erot = 3.10066469966251 | epot = -37.2626057339964 | etot = -31.7015592609586 -371000 ekin = 2.44062438526228 | erot = 2.87778487491551 | epot = -37.2539180634397 | etot = -31.9355088032619 -372000 ekin = 2.4119643832672 | erot = 3.07515188922145 | epot = -37.3089635753533 | etot = -31.8218473028647 -373000 ekin = 2.48050565170775 | erot = 3.18196875652298 | epot = -37.4397878357735 | etot = -31.7773134275428 -374000 ekin = 2.63530688061921 | erot = 3.59156982435214 | epot = -37.5884648424034 | etot = -31.3615881374321 -375000 ekin = 2.68283894448257 | erot = 3.3245108406823 | epot = -37.7715422578285 | etot = -31.7641924726636 -376000 ekin = 2.79488034579907 | erot = 3.22988532668875 | epot = -38.0009039102152 | etot = -31.9761382377273 -377000 ekin = 2.97793932778636 | erot = 3.1487944738539 | epot = -38.2360750185572 | etot = -32.1093412169169 -378000 ekin = 3.04959845592823 | erot = 3.49481966296083 | epot = -38.5013695235687 | etot = -31.9569514046797 -379000 ekin = 3.19106410727104 | erot = 3.36561045250103 | epot = -38.7688607813371 | etot = -32.2121862215651 -380000 ekin = 3.25183572215722 | erot = 3.58875776192795 | epot = -39.0288452181148 | etot = -32.1882517340297 -381000 ekin = 3.33794215221589 | erot = 3.69339177566719 | epot = -39.3017064605086 | etot = -32.2703725326255 -382000 ekin = 3.49270190624137 | erot = 3.86829998834039 | epot = -39.5268729273469 | etot = -32.1658710327651 -383000 ekin = 3.55662169084774 | erot = 3.53333329088007 | epot = -39.726779107516 | etot = -32.6368241257882 -384000 ekin = 3.69351012028544 | erot = 3.28268730044336 | epot = -39.8789874723582 | etot = -32.9027900516294 -385000 ekin = 3.68733706037504 | erot = 3.68055641648011 | epot = -39.999883925349 | etot = -32.6319904484938 -386000 ekin = 3.71694831249284 | erot = 3.79434784508062 | epot = -40.0869801892988 | etot = -32.5756840317253 -387000 ekin = 3.76861509268673 | erot = 3.88558369375086 | epot = -40.1715737743675 | etot = -32.5173749879299 -388000 ekin = 3.8301760688337 | erot = 4.20859412334347 | epot = -40.2007323597247 | etot = -32.1619621675475 -389000 ekin = 3.86768485031758 | erot = 3.99003783907099 | epot = -40.1899129305042 | etot = -32.3321902411156 -390000 ekin = 3.97485559059841 | erot = 3.73907035926306 | epot = -40.1534652302146 | etot = -32.4395392803531 -391000 ekin = 3.99255423920738 | erot = 3.459854141016 | epot = -40.0955220791989 | etot = -32.6431136989755 -392000 ekin = 4.01983776245668 | erot = 3.684257426475 | epot = -39.9999647918604 | etot = -32.2958696029287 -393000 ekin = 4.02356764424247 | erot = 3.83787437414721 | epot = -39.8549016020689 | etot = -31.9934595836793 -394000 ekin = 3.93980876114322 | erot = 3.99211744164119 | epot = -39.7011477670266 | etot = -31.7692215642422 -395000 ekin = 4.11174368478723 | erot = 3.75033473410246 | epot = -39.5451859148434 | etot = -31.6831074959538 -396000 ekin = 4.20376876107167 | erot = 3.67040632781357 | epot = -39.394880998087 | etot = -31.5207059092017 -397000 ekin = 4.13633572842997 | erot = 3.65151581957605 | epot = -39.2564297317577 | etot = -31.4685781837517 -398000 ekin = 4.13905245601627 | erot = 3.71620600673367 | epot = -39.093596770216 | etot = -31.2383383074661 -399000 ekin = 4.10332411545528 | erot = 3.71374971681591 | epot = -38.9205234935042 | etot = -31.103449661233 -400000 ekin = 4.06766016908479 | erot = 3.42139504654381 | epot = -38.7497473150009 | etot = -31.2606920993723 -401000 ekin = 3.97284164111999 | erot = 3.81120481171761 | epot = -38.6001977504163 | etot = -30.8161512975787 -402000 ekin = 3.90587383547465 | erot = 3.53418826218585 | epot = -38.4681757167877 | etot = -31.0281136191272 -403000 ekin = 3.91259869514561 | erot = 3.63738639184103 | epot = -38.3230308363684 | etot = -30.7730457493818 -404000 ekin = 3.79936006877832 | erot = 3.32641249272552 | epot = -38.2009092385689 | etot = -31.0751366770651 -405000 ekin = 3.8251759680116 | erot = 3.13064904024261 | epot = -38.1553776059004 | etot = -31.1995525976462 -406000 ekin = 3.73725599382609 | erot = 3.08306268157751 | epot = -38.1316917306566 | etot = -31.311373055253 -407000 ekin = 3.726517750459 | erot = 3.09861818078622 | epot = -38.1634910279953 | etot = -31.3383550967501 -408000 ekin = 3.79931976439459 | erot = 3.25718386016374 | epot = -38.2217683212397 | etot = -31.1652646966814 -409000 ekin = 3.95093187918724 | erot = 3.4395040977601 | epot = -38.2689453197333 | etot = -30.8785093427859 -410000 ekin = 4.07121708138889 | erot = 3.83760071106058 | epot = -38.3189798432044 | etot = -30.4101620507549 -411000 ekin = 4.23307978558165 | erot = 3.98162063698057 | epot = -38.3721329673504 | etot = -30.1574325447882 -412000 ekin = 4.241170808143 | erot = 3.99737193476948 | epot = -38.4124767699443 | etot = -30.1739340270318 -413000 ekin = 4.23580670923547 | erot = 3.8106439850279 | epot = -38.4212920990952 | etot = -30.3748414048318 -414000 ekin = 4.27445938143083 | erot = 3.9812454132049 | epot = -38.4106571527341 | etot = -30.1549523580983 -415000 ekin = 4.38899479005091 | erot = 3.80279226112388 | epot = -38.3596783722964 | etot = -30.1678913211216 -416000 ekin = 4.45628965411063 | erot = 3.63102956113277 | epot = -38.3042311126166 | etot = -30.2169118973732 -417000 ekin = 4.49028461121067 | erot = 3.62754419665983 | epot = -38.25831980893 | etot = -30.1404910010595 -418000 ekin = 4.45936601962003 | erot = 3.71144506663837 | epot = -38.1813464675297 | etot = -30.0105353812713 -419000 ekin = 4.38379837521008 | erot = 3.33513327030905 | epot = -38.0724868069419 | etot = -30.3535551614228 -420000 ekin = 4.283111933024 | erot = 3.09826419668605 | epot = -37.9370678690097 | etot = -30.5556917392996 -421000 ekin = 4.152480975106 | erot = 3.56237827808224 | epot = -37.7709210423883 | etot = -30.0560617892 -422000 ekin = 3.95490687211588 | erot = 3.47480957997332 | epot = -37.5854884820709 | etot = -30.1557720299817 -423000 ekin = 3.91714305790356 | erot = 3.4847628632339 | epot = -37.3949936437694 | etot = -29.9930877226319 -424000 ekin = 3.84213202460288 | erot = 3.52777059768033 | epot = -37.2158434462617 | etot = -29.8459408239785 -425000 ekin = 3.71924289661388 | erot = 3.33663609660611 | epot = -37.072252600123 | etot = -30.016373606903 -426000 ekin = 3.64441997260647 | erot = 3.36227935441014 | epot = -36.9667678357551 | etot = -29.9600685087385 -427000 ekin = 3.75655721345781 | erot = 3.37897054079373 | epot = -36.8611280898055 | etot = -29.7256003355539 -428000 ekin = 3.74409443646521 | erot = 3.1773287235424 | epot = -36.742715037602 | etot = -29.8212918775944 -429000 ekin = 3.6632902831786 | erot = 2.78764787478687 | epot = -36.6486255145436 | etot = -30.1976873565782 -430000 ekin = 3.62135290496445 | erot = 2.6733797516058 | epot = -36.560604151542 | etot = -30.2658714949717 -431000 ekin = 3.61616361793053 | erot = 2.69754710014203 | epot = -36.506732939117 | etot = -30.1930222210445 -432000 ekin = 3.49552617760825 | erot = 3.08491352170465 | epot = -36.485170074763 | etot = -29.9047303754501 -433000 ekin = 3.58020816083944 | erot = 2.88002256286314 | epot = -36.5217696117553 | etot = -30.0615388880528 -434000 ekin = 3.59867849318971 | erot = 3.0840797331355 | epot = -36.6202495320039 | etot = -29.9374913056787 -435000 ekin = 3.67331527289036 | erot = 3.42657552434419 | epot = -36.7488916307825 | etot = -29.6490008335479 -436000 ekin = 3.82088042289272 | erot = 3.65447442369897 | epot = -36.9085622220517 | etot = -29.43320737546 -437000 ekin = 3.86869421673766 | erot = 3.95470287079859 | epot = -37.0720316005957 | etot = -29.2486345130595 -438000 ekin = 4.11090595842083 | erot = 3.77540801446838 | epot = -37.2088542252226 | etot = -29.3225402523333 -439000 ekin = 4.12926159073602 | erot = 4.06917140325885 | epot = -37.351759051221 | etot = -29.1533260572261 -440000 ekin = 4.09029177261524 | erot = 4.14981299565281 | epot = -37.4912988817269 | etot = -29.2511941134588 -441000 ekin = 4.14485979348682 | erot = 4.37283240826395 | epot = -37.6181493098546 | etot = -29.1004571081038 -442000 ekin = 4.12304009572841 | erot = 4.39045893698217 | epot = -37.7155315750664 | etot = -29.2020325423558 -443000 ekin = 4.23471751438731 | erot = 4.14989601608928 | epot = -37.768614271265 | etot = -29.3840007407884 -444000 ekin = 4.35772646838224 | erot = 4.52232474512897 | epot = -37.7816885908053 | etot = -28.9016373772941 -445000 ekin = 4.39118784053262 | erot = 4.66570824296109 | epot = -37.7439950146598 | etot = -28.6870989311661 -446000 ekin = 4.39675921765031 | erot = 4.46936063153376 | epot = -37.6960851354907 | etot = -28.8299652863066 -447000 ekin = 4.35336664890442 | erot = 4.44173113672769 | epot = -37.6140263912413 | etot = -28.8189286056092 -448000 ekin = 4.28498441172979 | erot = 4.19781838322426 | epot = -37.5090341348627 | etot = -29.0262313399087 -449000 ekin = 4.31763982219652 | erot = 4.52832551746764 | epot = -37.4084017454329 | etot = -28.5624364057687 -450000 ekin = 4.34138928411261 | erot = 4.44258564037432 | epot = -37.3062489259438 | etot = -28.5222740014569 -451000 ekin = 4.30985185878605 | erot = 4.23825662962946 | epot = -37.1459619150061 | etot = -28.5978534265906 -452000 ekin = 4.32592045036098 | erot = 3.8660276663028 | epot = -36.9847035634508 | etot = -28.792755446787 -453000 ekin = 4.32845268851063 | erot = 3.54171363095618 | epot = -36.8340779762824 | etot = -28.9639116568156 -454000 ekin = 4.31011457813703 | erot = 3.79537837348597 | epot = -36.7199830616559 | etot = -28.6144901100328 -455000 ekin = 4.29550433639214 | erot = 3.85241036204668 | epot = -36.6489739160371 | etot = -28.5010592175982 -456000 ekin = 4.37032742709196 | erot = 4.00721124204773 | epot = -36.6190063800956 | etot = -28.2414677109559 -457000 ekin = 4.36426470286789 | erot = 3.85637152044941 | epot = -36.5969553476853 | etot = -28.376319124368 -458000 ekin = 4.32567014378617 | erot = 3.50123530464575 | epot = -36.5630453883135 | etot = -28.7361399398816 -459000 ekin = 4.3893381573867 | erot = 3.57401843708546 | epot = -36.5693343587042 | etot = -28.605977764232 -460000 ekin = 4.31317855607494 | erot = 4.09613513000612 | epot = -36.6229031356536 | etot = -28.2135894495725 -461000 ekin = 4.31811012640179 | erot = 4.38273826542215 | epot = -36.70247802377 | etot = -28.0016296319461 -462000 ekin = 4.3366863877001 | erot = 4.51374491218817 | epot = -36.8227361919449 | etot = -27.9723048920566 -463000 ekin = 4.27564269849664 | erot = 4.86202296781303 | epot = -36.9415310835084 | etot = -27.8038654171987 -464000 ekin = 4.25704856573543 | erot = 4.74085846897256 | epot = -37.0390079052471 | etot = -28.0411008705391 -465000 ekin = 4.27536374407092 | erot = 4.49932366093905 | epot = -37.1090432428533 | etot = -28.3343558378433 -466000 ekin = 4.30607368146068 | erot = 4.23786653917903 | epot = -37.1491605127936 | etot = -28.6052202921539 -467000 ekin = 4.2491978620046 | erot = 4.12771930877699 | epot = -37.1714598423964 | etot = -28.7945426716148 -468000 ekin = 4.39683218085591 | erot = 3.85228521386559 | epot = -37.2088712844973 | etot = -28.9597538897758 -469000 ekin = 4.64124419278982 | erot = 3.80754439193721 | epot = -37.276730222032 | etot = -28.8279416373049 -470000 ekin = 4.66178408905675 | erot = 3.92065938428513 | epot = -37.3876740781875 | etot = -28.8052306048457 -471000 ekin = 4.75392904131986 | erot = 4.24739494727095 | epot = -37.5007122646075 | etot = -28.4993882760167 -472000 ekin = 4.78287126449292 | erot = 4.29738258008793 | epot = -37.5977046601011 | etot = -28.5174508155202 -473000 ekin = 4.83746609770183 | erot = 4.38666527032485 | epot = -37.6671790710826 | etot = -28.4430477030559 -474000 ekin = 4.79054197671376 | erot = 4.34169424272138 | epot = -37.6856820094293 | etot = -28.5534457899942 -475000 ekin = 4.83235787688145 | erot = 4.21788406575012 | epot = -37.6508263787861 | etot = -28.6005844361546 -476000 ekin = 4.77650421806813 | erot = 4.23519664592598 | epot = -37.5559363402036 | etot = -28.5442354762095 -477000 ekin = 4.70149228687153 | erot = 3.94955206004049 | epot = -37.4316333722383 | etot = -28.7805890253263 -478000 ekin = 4.65828612344613 | erot = 3.52306589214554 | epot = -37.3056353897912 | etot = -29.1242833741995 -479000 ekin = 4.49034904671755 | erot = 3.69691237093679 | epot = -37.1645007343033 | etot = -28.977239316649 -480000 ekin = 4.42035953830873 | erot = 3.62614880736063 | epot = -36.9855336534948 | etot = -28.9390253078254 -481000 ekin = 4.29236052675552 | erot = 3.46283113670755 | epot = -36.778837676618 | etot = -29.0236460131549 -482000 ekin = 4.24695006747703 | erot = 3.64617122659715 | epot = -36.5783264764331 | etot = -28.685205182359 -483000 ekin = 4.27724439911399 | erot = 3.65906944039054 | epot = -36.4031794376627 | etot = -28.4668655981582 -484000 ekin = 4.2785974211617 | erot = 3.80998418987604 | epot = -36.2601336102694 | etot = -28.1715519992317 -485000 ekin = 4.21291837199932 | erot = 3.8427823044223 | epot = -36.141503315863 | etot = -28.0858026394413 -486000 ekin = 3.9839252640706 | erot = 3.69687119417294 | epot = -36.0420007851875 | etot = -28.3612043269439 -487000 ekin = 3.87685523954227 | erot = 3.52087214489094 | epot = -35.9790179936878 | etot = -28.5812906092545 -488000 ekin = 3.74675884240029 | erot = 3.80072807052997 | epot = -35.9652058586033 | etot = -28.417718945673 -489000 ekin = 3.61099051841834 | erot = 4.09702697313287 | epot = -35.9887686799326 | etot = -28.2807511883814 -490000 ekin = 3.72073699277815 | erot = 3.89157882585025 | epot = -36.0103724524783 | etot = -28.3980566338499 -491000 ekin = 3.72740917275115 | erot = 4.01795497893002 | epot = -36.0292354570353 | etot = -28.2838713053542 -492000 ekin = 3.67547789628858 | erot = 3.85969822517316 | epot = -36.0430681478948 | etot = -28.507892026433 -493000 ekin = 3.65198421841226 | erot = 3.75518718738361 | epot = -36.0824152706771 | etot = -28.6752438648813 -494000 ekin = 3.4852821998486 | erot = 3.8153550877854 | epot = -36.1423710455837 | etot = -28.8417337579497 -495000 ekin = 3.31359070882208 | erot = 4.11558724766118 | epot = -36.2268684383707 | etot = -28.7976904818874 -496000 ekin = 3.27798311005969 | erot = 3.88806115727323 | epot = -36.3363270902379 | etot = -29.170282822905 -497000 ekin = 3.23000081873816 | erot = 4.5315385178341 | epot = -36.481720183114 | etot = -28.7201808465418 -498000 ekin = 3.35490986062535 | erot = 4.76314991175258 | epot = -36.6514686581236 | etot = -28.5334088857457 -499000 ekin = 3.39102564180502 | erot = 4.99058516868934 | epot = -36.8025368986548 | etot = -28.4209260881604 -500000 ekin = 3.44319922277998 | erot = 4.29432196305736 | epot = -36.9177193599231 | etot = -29.1801981740858 -501000 ekin = 3.47746008955509 | erot = 4.289941738028 | epot = -37.0187053512324 | etot = -29.2513035236494 -502000 ekin = 3.58696948456752 | erot = 4.55410136617418 | epot = -37.1018103829437 | etot = -28.960739532202 -503000 ekin = 3.68317380855592 | erot = 4.60652443433648 | epot = -37.1620776601797 | etot = -28.8723794172873 -504000 ekin = 3.68852053014443 | erot = 4.67783023002264 | epot = -37.2052759454199 | etot = -28.8389251852528 -505000 ekin = 3.88723268453866 | erot = 4.53079850437663 | epot = -37.2950608294683 | etot = -28.877029640553 -506000 ekin = 3.80925396925163 | erot = 4.47086505886218 | epot = -37.3479933337838 | etot = -29.06787430567 -507000 ekin = 3.73248519551991 | erot = 4.21393839264144 | epot = -37.4256513139284 | etot = -29.4792277257671 -508000 ekin = 3.80672760184063 | erot = 3.93708079377005 | epot = -37.4951091449467 | etot = -29.751300749336 -509000 ekin = 3.80086991164608 | erot = 3.74333566662504 | epot = -37.5406480313395 | etot = -29.9964424530683 -510000 ekin = 3.89850649197978 | erot = 3.97775581109505 | epot = -37.5934385426631 | etot = -29.7171762395883 -511000 ekin = 3.81393185765464 | erot = 4.00469160928647 | epot = -37.6349932199755 | etot = -29.8163697530344 -512000 ekin = 3.7684396284637 | erot = 4.34524756747826 | epot = -37.6787808921542 | etot = -29.5650936962122 -513000 ekin = 3.70769437024747 | erot = 4.19222442242684 | epot = -37.7114576947707 | etot = -29.8115389020964 -514000 ekin = 3.65606306228176 | erot = 4.64296237641028 | epot = -37.7095823242883 | etot = -29.4105568855962 -515000 ekin = 3.5052281855745 | erot = 4.47916848114099 | epot = -37.6783049637298 | etot = -29.6939082970143 -516000 ekin = 3.59266443877101 | erot = 5.02978018029494 | epot = -37.6477009850688 | etot = -29.0252563660028 -517000 ekin = 3.53729866959058 | erot = 4.95641997732805 | epot = -37.644541266991 | etot = -29.1508226200724 -518000 ekin = 3.55341695305132 | erot = 4.57512459674255 | epot = -37.6532745224308 | etot = -29.5247329726369 -519000 ekin = 3.61605940841961 | erot = 4.59842321288953 | epot = -37.7181887221249 | etot = -29.5037061008158 -520000 ekin = 3.66003580736891 | erot = 4.52802897844102 | epot = -37.8184531846622 | etot = -29.6303883988522 -521000 ekin = 3.57990395101936 | erot = 4.58686564429493 | epot = -37.9529160430901 | etot = -29.7861464477758 -522000 ekin = 3.58721017350486 | erot = 4.78958389957763 | epot = -38.1056938634054 | etot = -29.7288997903229 -523000 ekin = 3.7455374895203 | erot = 4.82242710318161 | epot = -38.249659851946 | etot = -29.6816952592441 -524000 ekin = 3.8367296557297 | erot = 5.1780625575552 | epot = -38.3420385705452 | etot = -29.3272463572603 -525000 ekin = 3.97426514986068 | erot = 5.13820563111667 | epot = -38.4306455211977 | etot = -29.3181747402204 -526000 ekin = 4.03278131821146 | erot = 4.61480893928539 | epot = -38.4813375347266 | etot = -29.8337472772297 -527000 ekin = 4.15303805139338 | erot = 4.03339974605316 | epot = -38.4813261438674 | etot = -30.2948883464208 -528000 ekin = 4.34085606106391 | erot = 3.63416049936053 | epot = -38.4621670653444 | etot = -30.4871505049199 -529000 ekin = 4.53593485604709 | erot = 3.72087643644205 | epot = -38.417501648356 | etot = -30.1606903558668 -530000 ekin = 4.65836945322522 | erot = 3.5823370050418 | epot = -38.3861765288022 | etot = -30.1454700705352 -531000 ekin = 4.66519878740321 | erot = 3.41094947734083 | epot = -38.3363103504893 | etot = -30.2601620857452 -532000 ekin = 4.80041164317288 | erot = 3.07760528500134 | epot = -38.3151265786575 | etot = -30.4371096504833 -533000 ekin = 4.73180745168947 | erot = 3.06230961560373 | epot = -38.3468719461379 | etot = -30.5527548788447 -534000 ekin = 4.77276572097011 | erot = 3.01963113043202 | epot = -38.4024212860539 | etot = -30.6100244346518 -535000 ekin = 4.8569392849477 | erot = 2.8251632104728 | epot = -38.5360450508862 | etot = -30.8539425554657 -536000 ekin = 4.79265980947574 | erot = 2.9077544610961 | epot = -38.7196748122557 | etot = -31.0192605416839 -537000 ekin = 4.8694795576244 | erot = 3.00989555981224 | epot = -38.9076102830991 | etot = -31.0282351656625 -538000 ekin = 5.00269155741106 | erot = 2.68875189029915 | epot = -39.0473675460742 | etot = -31.355924098364 -539000 ekin = 4.98226102919721 | erot = 2.9218882996937 | epot = -39.1655668480607 | etot = -31.2614175191698 -540000 ekin = 4.99147016878216 | erot = 3.35574385805742 | epot = -39.2596960810253 | etot = -30.9124820541857 -541000 ekin = 4.92725844601428 | erot = 3.28345034188319 | epot = -39.3089899760125 | etot = -31.098281188115 -542000 ekin = 4.77242859226853 | erot = 3.31966912230266 | epot = -39.290238437105 | etot = -31.1981407225338 -543000 ekin = 4.65726157165086 | erot = 3.56099171692955 | epot = -39.1715392323124 | etot = -30.953285943732 -544000 ekin = 4.75158561074879 | erot = 2.98586301386342 | epot = -39.0000211966266 | etot = -31.2625725720144 -545000 ekin = 4.71389651780192 | erot = 3.29722166624284 | epot = -38.8124009343347 | etot = -30.8012827502899 -546000 ekin = 4.59452933616211 | erot = 3.65785900566388 | epot = -38.6597531372896 | etot = -30.4073647954636 -547000 ekin = 4.49485576841329 | erot = 3.52227156689634 | epot = -38.5261493757316 | etot = -30.509022040422 -548000 ekin = 4.49472654055115 | erot = 3.49603087938245 | epot = -38.3944216290951 | etot = -30.4036642091615 -549000 ekin = 4.39213180937533 | erot = 3.53228763855232 | epot = -38.2774675964384 | etot = -30.3530481485108 -550000 ekin = 4.36283999146784 | erot = 3.78776441036084 | epot = -38.2051317998107 | etot = -30.054527397982 -551000 ekin = 4.3226010693823 | erot = 4.01133252124201 | epot = -38.1611801425645 | etot = -29.8272465519402 -552000 ekin = 4.33183515664561 | erot = 3.98124414472576 | epot = -38.153772138803 | etot = -29.8406928374316 -553000 ekin = 4.30534974680474 | erot = 3.81209066755014 | epot = -38.1803693007097 | etot = -30.0629288863549 -554000 ekin = 4.29335219580314 | erot = 3.80213545963908 | epot = -38.2389597407399 | etot = -30.1434720852977 -555000 ekin = 4.45825549052385 | erot = 4.03672150414325 | epot = -38.3296083261046 | etot = -29.8346313314375 -556000 ekin = 4.63230188756517 | erot = 3.70797489704037 | epot = -38.4795834327921 | etot = -30.1393066481866 -557000 ekin = 4.7062229398582 | erot = 4.51036732636183 | epot = -38.6738842895281 | etot = -29.4572940233081 -558000 ekin = 4.70612532334176 | erot = 4.30314260207011 | epot = -38.9099036274272 | etot = -29.9006357020154 -559000 ekin = 4.85842132468142 | erot = 4.45569884582871 | epot = -39.1571701897087 | etot = -29.8430500191985 -560000 ekin = 4.84667483493842 | erot = 4.2909749826346 | epot = -39.3692871188964 | etot = -30.2316373013234 -561000 ekin = 4.93080663772512 | erot = 4.40964672372479 | epot = -39.5560309503474 | etot = -30.2155775888975 -562000 ekin = 5.02786763240469 | erot = 4.09895267825196 | epot = -39.6620959555469 | etot = -30.5352756448903 -563000 ekin = 4.99483060861824 | erot = 4.56393029644404 | epot = -39.7001867829015 | etot = -30.1414258778392 -564000 ekin = 5.01292656089529 | erot = 4.4655943412775 | epot = -39.6969046345991 | etot = -30.2183837324263 -565000 ekin = 4.97924499589803 | erot = 4.56764102867122 | epot = -39.6391307119519 | etot = -30.0922446873826 -566000 ekin = 4.80472039327358 | erot = 4.49618530358116 | epot = -39.532014253858 | etot = -30.2311085570032 -567000 ekin = 4.59721417192401 | erot = 4.44898156673777 | epot = -39.3835091139999 | etot = -30.3373133753381 -568000 ekin = 4.59948947791994 | erot = 4.21619266891999 | epot = -39.1697350851653 | etot = -30.3540529383253 -569000 ekin = 4.46814520025952 | erot = 4.13625120915546 | epot = -38.9496016480665 | etot = -30.3452052386516 -570000 ekin = 4.63380574109383 | erot = 3.97471689520422 | epot = -38.718728428018 | etot = -30.11020579172 -571000 ekin = 4.51646555902281 | erot = 3.77943581302556 | epot = -38.5103017941538 | etot = -30.2144004221055 -572000 ekin = 4.44329973394602 | erot = 3.7381898397106 | epot = -38.3513010282128 | etot = -30.1698114545561 -573000 ekin = 4.48138796166295 | erot = 3.67030746094246 | epot = -38.2531080005807 | etot = -30.1014125779753 -574000 ekin = 4.57372019352159 | erot = 3.64740839838101 | epot = -38.156347689767 | etot = -29.9352190978644 -575000 ekin = 4.81962720354415 | erot = 3.58128135189807 | epot = -38.0780197446127 | etot = -29.6771111891705 -576000 ekin = 4.78739960955874 | erot = 3.16941649568994 | epot = -38.0548669136925 | etot = -30.0980508084438 -577000 ekin = 4.89624137933428 | erot = 3.37301453509229 | epot = -38.0581159208699 | etot = -29.7888600064433 -578000 ekin = 4.89993171052244 | erot = 3.39468878464203 | epot = -38.0636938795354 | etot = -29.7690733843709 -579000 ekin = 4.83297661461352 | erot = 3.08572772864731 | epot = -38.0577731810634 | etot = -30.1390688378025 -580000 ekin = 4.77298411404082 | erot = 3.09603380464132 | epot = -38.0675771405193 | etot = -30.1985592218372 -581000 ekin = 4.96965435170517 | erot = 3.06610493080443 | epot = -38.0894896837321 | etot = -30.0537304012225 -582000 ekin = 4.84477580774046 | erot = 2.99273203470777 | epot = -38.1047755328766 | etot = -30.2672676904284 -583000 ekin = 4.80184612340906 | erot = 2.99121545039794 | epot = -38.0992283827671 | etot = -30.3061668089601 -584000 ekin = 4.73999729115027 | erot = 2.9582025614058 | epot = -38.1193022601923 | etot = -30.4211024076362 -585000 ekin = 4.62963491646133 | erot = 2.99096158598542 | epot = -38.1514766562945 | etot = -30.5308801538478 -586000 ekin = 4.66196804986657 | erot = 3.11428540249501 | epot = -38.1645218154685 | etot = -30.3882683631069 -587000 ekin = 4.58446438916316 | erot = 3.26198289890957 | epot = -38.1451310277746 | etot = -30.2986837397019 -588000 ekin = 4.59050554157097 | erot = 3.37267542289071 | epot = -38.0928945920966 | etot = -30.1297136276349 -589000 ekin = 4.52148456601106 | erot = 3.20426810396368 | epot = -38.0431145518049 | etot = -30.3173618818302 -590000 ekin = 4.54292012494665 | erot = 3.1746661588888 | epot = -37.9867331121618 | etot = -30.2691468283263 -591000 ekin = 4.4671534284139 | erot = 3.30654504351679 | epot = -37.9702893954325 | etot = -30.1965909235018 -592000 ekin = 4.47491098921977 | erot = 3.6999642514397 | epot = -37.96964005272 | etot = -29.7947648120605 -593000 ekin = 4.43506697623668 | erot = 3.70250326611378 | epot = -37.982672172325 | etot = -29.8451019299745 -594000 ekin = 4.36908136306916 | erot = 3.59308231950687 | epot = -38.0038521048194 | etot = -30.0416884222434 -595000 ekin = 4.30615021787055 | erot = 3.60547435881484 | epot = -38.0517692624258 | etot = -30.1401446857404 -596000 ekin = 4.27538703974133 | erot = 3.70718417029039 | epot = -38.1072020006231 | etot = -30.1246307905914 -597000 ekin = 4.09427835861054 | erot = 3.56040857145023 | epot = -38.1368054718234 | etot = -30.4821185417626 -598000 ekin = 4.06772969179115 | erot = 3.98852753231075 | epot = -38.1357675039156 | etot = -30.0795102798136 -599000 ekin = 4.05823661502991 | erot = 3.99204411848296 | epot = -38.094416622612 | etot = -30.0441358890991 -600000 ekin = 4.14000207696602 | erot = 3.69886036268676 | epot = -38.0126500071596 | etot = -30.1737875675068 -601000 ekin = 4.14331251606218 | erot = 4.02012885446818 | epot = -37.8931408419344 | etot = -29.729699471404 -602000 ekin = 4.19175322865721 | erot = 3.63789752518648 | epot = -37.7768382304761 | etot = -29.9471874766324 -603000 ekin = 4.17700109074315 | erot = 3.33190102346874 | epot = -37.6571796612342 | etot = -30.1482775470223 -604000 ekin = 4.32110078335241 | erot = 3.37359972635297 | epot = -37.5481087406157 | etot = -29.8534082309104 -605000 ekin = 4.40829637956699 | erot = 3.12232098209626 | epot = -37.4615593717344 | etot = -29.9309420100712 -606000 ekin = 4.50978571460473 | erot = 2.82903034171764 | epot = -37.4107566252709 | etot = -30.0719405689485 -607000 ekin = 4.64775510562435 | erot = 2.72855004395394 | epot = -37.3886864614939 | etot = -30.0123813119156 -608000 ekin = 4.62515883775204 | erot = 2.6927668656574 | epot = -37.3472679127842 | etot = -30.0293422093748 -609000 ekin = 4.58072072733859 | erot = 2.72618151323749 | epot = -37.3211555189931 | etot = -30.014253278417 -610000 ekin = 4.37064710749547 | erot = 2.94205446769451 | epot = -37.3313655411416 | etot = -30.0186639659516 -611000 ekin = 4.30243700562367 | erot = 2.94482669781559 | epot = -37.3282578261779 | etot = -30.0809941227387 -612000 ekin = 4.37982748485341 | erot = 2.81236690797527 | epot = -37.3366791579242 | etot = -30.1444847650955 -613000 ekin = 4.49298433908211 | erot = 2.94229499226113 | epot = -37.3617837170398 | etot = -29.9265043856965 -614000 ekin = 4.63192250195887 | erot = 2.81948937077722 | epot = -37.3623397651557 | etot = -29.9109278924196 -615000 ekin = 4.56431794922691 | erot = 3.0411203817408 | epot = -37.3360474756729 | etot = -29.7306091447052 -616000 ekin = 4.48538645093135 | erot = 2.98636794618235 | epot = -37.2843360454654 | etot = -29.8125816483517 -617000 ekin = 4.35777724185508 | erot = 3.27046740448594 | epot = -37.2149609045278 | etot = -29.5867162581867 -618000 ekin = 4.13929013645531 | erot = 3.31436963968888 | epot = -37.1380165806133 | etot = -29.6843568044691 -619000 ekin = 3.99812604761941 | erot = 3.8069721617963 | epot = -37.0480074184854 | etot = -29.2429092090697 -620000 ekin = 3.75775297824748 | erot = 3.88935078371488 | epot = -37.0016709350121 | etot = -29.3545671730497 -621000 ekin = 3.59837254942665 | erot = 3.36974253347194 | epot = -36.9571399968608 | etot = -29.9890249139622 -622000 ekin = 3.52853751549672 | erot = 3.57220920853455 | epot = -36.9826672270776 | etot = -29.8819205030464 -623000 ekin = 3.44776927445729 | erot = 3.68524482792421 | epot = -37.0520182183616 | etot = -29.9190041159801 -624000 ekin = 3.42459051153803 | erot = 4.10039189185604 | epot = -37.1561365046956 | etot = -29.6311541013015 -625000 ekin = 3.47427533928245 | erot = 4.19316198399255 | epot = -37.3128709391508 | etot = -29.6454336158758 -626000 ekin = 3.59243588690058 | erot = 4.25331544595912 | epot = -37.4538356021372 | etot = -29.6080842692775 -627000 ekin = 3.65834270574552 | erot = 3.84587709669878 | epot = -37.5560189371567 | etot = -30.0517991347124 -628000 ekin = 3.70047562334578 | erot = 3.68821102783487 | epot = -37.6346624168371 | etot = -30.2459757656565 -629000 ekin = 3.73516234913433 | erot = 3.92476956261683 | epot = -37.7008434862915 | etot = -30.0409115745404 -630000 ekin = 3.81181204861757 | erot = 3.95913149926755 | epot = -37.7335643601767 | etot = -29.9626208122916 -631000 ekin = 3.81645534702376 | erot = 3.13210702566919 | epot = -37.7706097068457 | etot = -30.8220473341528 -632000 ekin = 3.83367227377587 | erot = 3.16390787891897 | epot = -37.8179976528052 | etot = -30.8204175001103 -633000 ekin = 3.78875173101134 | erot = 3.28627876080406 | epot = -37.8551980571895 | etot = -30.7801675653741 -634000 ekin = 3.6443572434567 | erot = 3.54689069849334 | epot = -37.8771184407041 | etot = -30.685870498754 -635000 ekin = 3.74927918910692 | erot = 3.50067245026003 | epot = -37.9120332365851 | etot = -30.6620815972182 -636000 ekin = 3.89890106913058 | erot = 3.51590480850449 | epot = -37.9883703460315 | etot = -30.5735644683965 -637000 ekin = 3.98051852239103 | erot = 3.51683885701818 | epot = -38.1188954220066 | etot = -30.6215380425974 -638000 ekin = 4.18679252196735 | erot = 3.48363716100453 | epot = -38.3003898519918 | etot = -30.6299601690199 -639000 ekin = 4.29259370089823 | erot = 3.44532403016775 | epot = -38.5009165327291 | etot = -30.7629988016631 -640000 ekin = 4.33862023546748 | erot = 3.6140024868752 | epot = -38.6627935284696 | etot = -30.710170806127 -641000 ekin = 4.47895119284614 | erot = 3.60758277909088 | epot = -38.7986251266555 | etot = -30.7120911547185 -642000 ekin = 4.48471207018753 | erot = 3.75535910837188 | epot = -38.8636204148756 | etot = -30.6235492363162 -643000 ekin = 4.56445558617346 | erot = 3.81552004634158 | epot = -38.8645537025221 | etot = -30.4845780700071 -644000 ekin = 4.7332947847572 | erot = 3.55885168491642 | epot = -38.8054956282287 | etot = -30.5133491585551 -645000 ekin = 4.69129439625574 | erot = 3.28200064721723 | epot = -38.7015474297407 | etot = -30.7282523862678 -646000 ekin = 4.5858300200132 | erot = 3.40859569463286 | epot = -38.5478616511676 | etot = -30.5534359365215 -647000 ekin = 4.60741071742922 | erot = 3.38831322436686 | epot = -38.3932861693423 | etot = -30.3975622275462 -648000 ekin = 4.51463144345975 | erot = 3.24274100333129 | epot = -38.2758434893351 | etot = -30.518471042544 -649000 ekin = 4.55491099792928 | erot = 3.31738105307143 | epot = -38.2201110845426 | etot = -30.3478190335419 -650000 ekin = 4.67226589728797 | erot = 3.60950811156238 | epot = -38.2202225605506 | etot = -29.9384485517003 -651000 ekin = 4.60851815831642 | erot = 3.77278937705218 | epot = -38.253633099544 | etot = -29.8723255641754 -652000 ekin = 4.67845920019102 | erot = 3.39376240096224 | epot = -38.2868824175934 | etot = -30.2146608164401 -653000 ekin = 4.66844839257092 | erot = 3.83803199311147 | epot = -38.3235322989533 | etot = -29.8170519132709 -654000 ekin = 4.71048953319322 | erot = 3.48299287365118 | epot = -38.3580887397251 | etot = -30.1646063328807 -655000 ekin = 4.59645355598624 | erot = 3.74782025282036 | epot = -38.4145657066931 | etot = -30.0702918978865 -656000 ekin = 4.75902771581103 | erot = 3.81874385847387 | epot = -38.4693742928372 | etot = -29.8916027185523 -657000 ekin = 4.6466802059304 | erot = 3.66656001060126 | epot = -38.4843211797294 | etot = -30.1710809631977 -658000 ekin = 4.55836001875084 | erot = 3.93329833863017 | epot = -38.4803826070965 | etot = -29.9887242497155 -659000 ekin = 4.55537392119735 | erot = 3.62854716021115 | epot = -38.4363459414659 | etot = -30.2524248600574 -660000 ekin = 4.415513333681 | erot = 3.65395590072885 | epot = -38.3663969488347 | etot = -30.2969277144248 -661000 ekin = 4.32449081576482 | erot = 3.7409091571769 | epot = -38.2884247485437 | etot = -30.223024775602 -662000 ekin = 4.23823124010357 | erot = 3.58833666048794 | epot = -38.1946280661735 | etot = -30.368060165582 -663000 ekin = 4.32618520330365 | erot = 3.71369597709404 | epot = -38.0940311251123 | etot = -30.0541499447146 -664000 ekin = 4.30987713127752 | erot = 3.55193027406448 | epot = -38.0118003167728 | etot = -30.1499929114308 -665000 ekin = 4.32971268964141 | erot = 3.40416985470625 | epot = -37.9630121098135 | etot = -30.2291295654658 -666000 ekin = 4.30397058329246 | erot = 3.24563244836278 | epot = -37.9564459426243 | etot = -30.4068429109691 -667000 ekin = 4.23802718761169 | erot = 3.57923047722669 | epot = -37.9111709997968 | etot = -30.0939133349584 -668000 ekin = 4.17750835985179 | erot = 3.42921371885248 | epot = -37.8409684237743 | etot = -30.23424634507 -669000 ekin = 4.10123021238957 | erot = 3.38759831293404 | epot = -37.7732457913401 | etot = -30.2844172660165 -670000 ekin = 3.96563796265774 | erot = 3.59480187806746 | epot = -37.6965941156385 | etot = -30.1361542749133 -671000 ekin = 3.96406262528475 | erot = 3.64073126780244 | epot = -37.5753442355429 | etot = -29.9705503424557 -672000 ekin = 4.04265318678515 | erot = 3.67979591145804 | epot = -37.4296504342376 | etot = -29.7072013359944 -673000 ekin = 3.99224066234878 | erot = 3.52190422085284 | epot = -37.3047157518842 | etot = -29.7905708686826 -674000 ekin = 3.97681715793541 | erot = 3.75368024393795 | epot = -37.1885781675146 | etot = -29.4580807656412 -675000 ekin = 3.85833621087039 | erot = 3.97050815664598 | epot = -37.1417466549722 | etot = -29.3129022874559 -676000 ekin = 3.77676206895617 | erot = 3.79811590545672 | epot = -37.1253534099229 | etot = -29.55047543551 -677000 ekin = 3.78226586281959 | erot = 3.88942769355395 | epot = -37.138562963627 | etot = -29.4668694072535 -678000 ekin = 3.61579087416923 | erot = 3.83629032138265 | epot = -37.1880190743622 | etot = -29.7359378788103 -679000 ekin = 3.59940694058676 | erot = 3.92320694106409 | epot = -37.2411006365046 | etot = -29.7184867548538 -680000 ekin = 3.59936088858668 | erot = 3.59198808770724 | epot = -37.3103059663064 | etot = -30.1189569900125 -681000 ekin = 3.55068173353926 | erot = 3.62032338399716 | epot = -37.3978871586221 | etot = -30.2268820410857 -682000 ekin = 3.64312616149461 | erot = 3.63220095729225 | epot = -37.4824268307594 | etot = -30.2070997119725 -683000 ekin = 3.59147144886471 | erot = 4.00540882269656 | epot = -37.5784304648839 | etot = -29.9815501933227 -684000 ekin = 3.72558767154378 | erot = 4.43134049971583 | epot = -37.6663536443174 | etot = -29.5094254730578 -685000 ekin = 3.75700113340411 | erot = 4.4205179107468 | epot = -37.7011506850387 | etot = -29.5236316408878 -686000 ekin = 3.68716829673498 | erot = 4.29446170846275 | epot = -37.7134415714992 | etot = -29.7318115663015 -687000 ekin = 3.64818503755745 | erot = 4.53150873331275 | epot = -37.711537143075 | etot = -29.5318433722048 -688000 ekin = 3.65898677055768 | erot = 4.19517143645003 | epot = -37.717932414298 | etot = -29.8637742072903 -689000 ekin = 3.62053492938482 | erot = 4.90634872884688 | epot = -37.7254294906479 | etot = -29.1985458324162 -690000 ekin = 3.66313798116701 | erot = 4.56796147260999 | epot = -37.7316773182822 | etot = -29.5005778645052 -691000 ekin = 3.71240687811142 | erot = 4.32729443264309 | epot = -37.6986701891449 | etot = -29.6589688783904 -692000 ekin = 3.77937222983663 | erot = 4.25209713638369 | epot = -37.6463069321163 | etot = -29.614837565896 -693000 ekin = 3.82528389687004 | erot = 4.44391854020412 | epot = -37.5813521083395 | etot = -29.3121496712654 -694000 ekin = 3.77132757417721 | erot = 4.30342910423483 | epot = -37.529253149734 | etot = -29.4544964713219 -695000 ekin = 3.87816824099576 | erot = 3.61664690986643 | epot = -37.4977174174722 | etot = -30.00290226661 -696000 ekin = 4.03561630547949 | erot = 3.14881777436795 | epot = -37.5165237009965 | etot = -30.3320896211491 -697000 ekin = 4.10221303088943 | erot = 2.74688055821585 | epot = -37.6237315563432 | etot = -30.7746379672379 -698000 ekin = 4.33198843808374 | erot = 2.54448976763407 | epot = -37.8109238872742 | etot = -30.9344456815564 -699000 ekin = 4.45835519306672 | erot = 2.83727562812266 | epot = -38.0765099491825 | etot = -30.7808791279931 -700000 ekin = 4.62566765847138 | erot = 3.20413023616691 | epot = -38.366668680577 | etot = -30.5368707859387 -701000 ekin = 4.7119895804198 | erot = 3.20500762759523 | epot = -38.6531148244762 | etot = -30.7361176164611 -702000 ekin = 4.70320353975511 | erot = 3.49669921722524 | epot = -38.9020142648732 | etot = -30.7021115078929 -703000 ekin = 4.71666592176221 | erot = 3.4360587579244 | epot = -39.0983570180766 | etot = -30.94563233839 -704000 ekin = 4.81119997223628 | erot = 3.68842954975269 | epot = -39.2326154199854 | etot = -30.7329858979964 -705000 ekin = 4.76635995985857 | erot = 4.27225880905617 | epot = -39.3045830193539 | etot = -30.2659642504391 -706000 ekin = 4.61239689007865 | erot = 4.45743851438183 | epot = -39.3303553159894 | etot = -30.2605199115289 -707000 ekin = 4.4339240392442 | erot = 5.00090751066084 | epot = -39.3012148785927 | etot = -29.8663833286877 -708000 ekin = 4.49363980378809 | erot = 4.44827137132344 | epot = -39.185594508632 | etot = -30.2436833335204 -709000 ekin = 4.38087413515997 | erot = 4.33993340714001 | epot = -39.0225667156706 | etot = -30.3017591733706 -710000 ekin = 4.30084034805687 | erot = 4.18416076229502 | epot = -38.8018325665079 | etot = -30.3168314561561 -711000 ekin = 4.16061239283927 | erot = 3.75964607710248 | epot = -38.6119256895404 | etot = -30.6916672195987 -712000 ekin = 4.02785073941563 | erot = 3.9187380855626 | epot = -38.5032151267496 | etot = -30.5566263017714 -713000 ekin = 3.91042694307514 | erot = 4.02474708082432 | epot = -38.4555203424355 | etot = -30.5203463185361 -714000 ekin = 3.91972154955273 | erot = 3.86911398530045 | epot = -38.439191113934 | etot = -30.6503555790808 -715000 ekin = 3.7943288518239 | erot = 3.97493955426896 | epot = -38.464893488298 | etot = -30.6956250822051 -716000 ekin = 3.81379173421822 | erot = 4.12773796628725 | epot = -38.5344978321894 | etot = -30.592968131684 -717000 ekin = 3.81338083287865 | erot = 3.91040514076924 | epot = -38.6119475932714 | etot = -30.8881616196235 -718000 ekin = 3.98031853847212 | erot = 3.63481705596705 | epot = -38.678649410417 | etot = -31.0635138159778 -719000 ekin = 3.8566755406953 | erot = 3.54568346865612 | epot = -38.7335222105701 | etot = -31.3311632012187 -720000 ekin = 3.82130999837905 | erot = 3.12899985812948 | epot = -38.8000481793519 | etot = -31.8497383228434 -721000 ekin = 3.84625676410587 | erot = 3.33090070721984 | epot = -38.8362758074818 | etot = -31.6591183361561 -722000 ekin = 3.79224716661399 | erot = 3.20659617994805 | epot = -38.8301147634646 | etot = -31.8312714169026 -723000 ekin = 3.89270036914645 | erot = 3.09341373486911 | epot = -38.7612142662691 | etot = -31.7751001622535 -724000 ekin = 3.88950015267432 | erot = 3.37593260372107 | epot = -38.6472208331853 | etot = -31.3817880767899 -725000 ekin = 3.89253643906726 | erot = 3.36325650610821 | epot = -38.527809683643 | etot = -31.2720167384676 -726000 ekin = 3.77207579735124 | erot = 2.95762270097696 | epot = -38.4162496849588 | etot = -31.6865511866306 -727000 ekin = 3.85895083084016 | erot = 2.69741467226748 | epot = -38.3204112624909 | etot = -31.7640457593832 -728000 ekin = 3.95735248448051 | erot = 2.9120886214562 | epot = -38.2269317498774 | etot = -31.3574906439407 -729000 ekin = 3.90116579496187 | erot = 2.68023881807523 | epot = -38.1837112825913 | etot = -31.6023066695542 -730000 ekin = 3.96318220229617 | erot = 2.52640600275291 | epot = -38.1795006550048 | etot = -31.6899124499557 -731000 ekin = 4.07163559325283 | erot = 2.47524828245717 | epot = -38.2208467965997 | etot = -31.6739629208897 -732000 ekin = 4.1233129439478 | erot = 2.59059397612226 | epot = -38.2785246774241 | etot = -31.5646177573541 -733000 ekin = 4.18393032106832 | erot = 2.72580269413636 | epot = -38.392037043721 | etot = -31.4823040285164 -734000 ekin = 4.22490204001114 | erot = 2.94025387724302 | epot = -38.5577268408556 | etot = -31.3925709236014 -735000 ekin = 4.4163790638128 | erot = 3.39000978300276 | epot = -38.7520895879279 | etot = -30.9457007411124 -736000 ekin = 4.52682105512921 | erot = 3.59384799521515 | epot = -39.0007836443239 | etot = -30.8801145939796 -737000 ekin = 4.54518518822971 | erot = 3.67606395235669 | epot = -39.2431861398733 | etot = -31.0219369992869 -738000 ekin = 4.5411183131362 | erot = 3.87514152367616 | epot = -39.4689573474102 | etot = -31.0526975105979 -739000 ekin = 4.64515651334117 | erot = 3.86830954896682 | epot = -39.6580785017876 | etot = -31.1446124394797 -740000 ekin = 4.59721923359587 | erot = 3.83234514918728 | epot = -39.7800787241316 | etot = -31.3505143413485 -741000 ekin = 4.54920694202201 | erot = 4.22873772666809 | epot = -39.8001498706487 | etot = -31.0222052019586 -742000 ekin = 4.37775553859947 | erot = 4.07719515191239 | epot = -39.77291919362 | etot = -31.3179685031081 -743000 ekin = 4.3556617165814 | erot = 4.19296317409631 | epot = -39.6826493457459 | etot = -31.1340244550682 -744000 ekin = 4.35520781857197 | erot = 4.03027041959899 | epot = -39.5404877687078 | etot = -31.1550095305368 -745000 ekin = 4.22626887984311 | erot = 3.36034348052822 | epot = -39.3612863690873 | etot = -31.774674008716 -746000 ekin = 4.11995949308898 | erot = 3.27667360498754 | epot = -39.1619120183871 | etot = -31.7652789203105 -747000 ekin = 4.14400839200212 | erot = 3.30199438470027 | epot = -38.9827326721257 | etot = -31.5367298954233 -748000 ekin = 4.00468940718665 | erot = 3.14625781984354 | epot = -38.8044398216776 | etot = -31.6534925946474 -749000 ekin = 3.84115389861437 | erot = 2.95470003366606 | epot = -38.6687005011651 | etot = -31.8728465688847 -750000 ekin = 3.65410258827795 | erot = 3.15459365563751 | epot = -38.5278602215806 | etot = -31.7191639776652 -751000 ekin = 3.60281847230518 | erot = 3.24631581000329 | epot = -38.4153933025752 | etot = -31.5662590202667 -752000 ekin = 3.67731217795101 | erot = 3.63832283099237 | epot = -38.3028409880035 | etot = -30.9872059790601 -753000 ekin = 3.57605485188786 | erot = 3.26752665173283 | epot = -38.216520404161 | etot = -31.3729389005403 -754000 ekin = 3.69078656100566 | erot = 3.07077330953207 | epot = -38.2008529421059 | etot = -31.4392930715682 -755000 ekin = 3.70168225637966 | erot = 2.97263399944781 | epot = -38.2287093031121 | etot = -31.5543930472847 -756000 ekin = 3.82302121275981 | erot = 3.17826892909081 | epot = -38.3101319992817 | etot = -31.3088418574311 -757000 ekin = 3.92969183976116 | erot = 3.24398381681727 | epot = -38.4229976799529 | etot = -31.2493220233745 -758000 ekin = 4.01825553851179 | erot = 2.96087889455689 | epot = -38.5603809302419 | etot = -31.5812464971732 -759000 ekin = 4.1594567829226 | erot = 3.31368855914157 | epot = -38.7240687265499 | etot = -31.2509233844857 -760000 ekin = 4.08337495041284 | erot = 3.28527114059582 | epot = -38.8845645171708 | etot = -31.5159184261621 -761000 ekin = 4.14862342701 | erot = 3.30586771709934 | epot = -38.9896780479041 | etot = -31.5351869037948 -762000 ekin = 4.15291891523588 | erot = 3.21578962032623 | epot = -39.035237071941 | etot = -31.6665285363789 -763000 ekin = 4.13154828483799 | erot = 3.3900507889809 | epot = -39.064056495297 | etot = -31.5424574214781 -764000 ekin = 4.11445022984107 | erot = 3.78778087021378 | epot = -39.0692483990251 | etot = -31.1670172989703 -765000 ekin = 3.94937442988368 | erot = 3.99811330721235 | epot = -39.0421921917086 | etot = -31.0947044546125 -766000 ekin = 3.90772961551848 | erot = 4.01819621928476 | epot = -38.9772379154489 | etot = -31.0513120806457 -767000 ekin = 3.91865092379335 | erot = 3.66675942927309 | epot = -38.8570109636997 | etot = -31.2716006106333 -768000 ekin = 3.90455829915367 | erot = 3.57997769181359 | epot = -38.7106990781798 | etot = -31.2261630872126 -769000 ekin = 3.79614462627832 | erot = 3.72589479531036 | epot = -38.5987325117514 | etot = -31.0766930901627 -770000 ekin = 3.84943042371494 | erot = 3.41445940258821 | epot = -38.5242031402412 | etot = -31.260313313938 -771000 ekin = 3.93726861106208 | erot = 3.22573743650862 | epot = -38.4470290210347 | etot = -31.284022973464 -772000 ekin = 3.96999789478603 | erot = 3.15006319998271 | epot = -38.4433830504299 | etot = -31.3233219556611 -773000 ekin = 3.90264203603896 | erot = 3.08286085672449 | epot = -38.4596433115511 | etot = -31.4741404187877 -774000 ekin = 4.05136357587228 | erot = 3.17001936426352 | epot = -38.5137422973686 | etot = -31.2923593572328 -775000 ekin = 4.11418642080986 | erot = 3.81754399179959 | epot = -38.5927804349064 | etot = -30.661050022297 -776000 ekin = 4.11481050991311 | erot = 3.55328099460662 | epot = -38.6754580889835 | etot = -31.0073665844638 -777000 ekin = 4.23423405077874 | erot = 3.581082705526 | epot = -38.7616944176802 | etot = -30.9463776613754 -778000 ekin = 4.22244262963935 | erot = 3.64411855451435 | epot = -38.8420321429421 | etot = -30.9754709587884 -779000 ekin = 4.20492205038599 | erot = 3.89270804286641 | epot = -38.9009656289589 | etot = -30.8033355357065 -780000 ekin = 4.19457435208215 | erot = 3.98994130977104 | epot = -38.9050369874365 | etot = -30.7205213255833 -781000 ekin = 4.33837315790481 | erot = 3.45852422770952 | epot = -38.858660577552 | etot = -31.0617631919377 -782000 ekin = 4.36357496915256 | erot = 3.10010011432264 | epot = -38.7868584055569 | etot = -31.3231833220817 -783000 ekin = 4.42162598039043 | erot = 3.42028138737015 | epot = -38.7233668668894 | etot = -30.8814594991289 -784000 ekin = 4.52915280589042 | erot = 3.46746509226011 | epot = -38.6388342149203 | etot = -30.6422163167698 -785000 ekin = 4.55159402138248 | erot = 3.36141401661284 | epot = -38.5160993571772 | etot = -30.6030913191819 -786000 ekin = 4.4107707826177 | erot = 3.55728141641266 | epot = -38.3921286555455 | etot = -30.4240764565152 -787000 ekin = 4.54739828665105 | erot = 3.81681111076945 | epot = -38.2843232861691 | etot = -29.9201138887486 -788000 ekin = 4.51350891647147 | erot = 3.90594890385671 | epot = -38.2029645190102 | etot = -29.783506698682 -789000 ekin = 4.41183434492797 | erot = 4.01545730842708 | epot = -38.1545360413067 | etot = -29.7272443879517 -790000 ekin = 4.3621929679848 | erot = 4.38022337925409 | epot = -38.1642768248249 | etot = -29.4218604775861 -791000 ekin = 4.36856935453188 | erot = 4.10044084346352 | epot = -38.22190556061 | etot = -29.7528953626146 -792000 ekin = 4.15750522427246 | erot = 4.31220830506834 | epot = -38.3006248567473 | etot = -29.8309113274065 -793000 ekin = 4.04895474142999 | erot = 4.47406069249712 | epot = -38.4166817679431 | etot = -29.893666334016 -794000 ekin = 4.06782077729039 | erot = 4.5423761591342 | epot = -38.549740398153 | etot = -29.9395434617284 -795000 ekin = 4.13325369560992 | erot = 4.67664308533435 | epot = -38.7140310649861 | etot = -29.9041342840418 -796000 ekin = 4.24810673699366 | erot = 4.55090018691374 | epot = -38.8628377912584 | etot = -30.0638308673509 -797000 ekin = 4.47820483480062 | erot = 4.3710582070195 | epot = -39.0073103741375 | etot = -30.1580473323174 -798000 ekin = 4.41687882033674 | erot = 4.03192844801015 | epot = -39.1717655165837 | etot = -30.7229582482368 -799000 ekin = 4.51272621151671 | erot = 3.80275615695399 | epot = -39.326421036722 | etot = -31.0109386682513 -800000 ekin = 4.55406747540001 | erot = 3.86603589563195 | epot = -39.4550921156883 | etot = -31.0349887446563 -801000 ekin = 4.71425753043944 | erot = 4.19401636489447 | epot = -39.54550685129 | etot = -30.6372329559561 -802000 ekin = 4.73096724901053 | erot = 4.66018334519234 | epot = -39.5972922700863 | etot = -30.2061416758834 -803000 ekin = 4.62379738113316 | erot = 4.84687313016553 | epot = -39.6033097238912 | etot = -30.1326392125925 -804000 ekin = 4.73211781117971 | erot = 4.65405100631757 | epot = -39.5980929919843 | etot = -30.2119241744871 -805000 ekin = 4.74990370273775 | erot = 5.03061291222782 | epot = -39.5694988655322 | etot = -29.7889822505666 -806000 ekin = 4.71376969100982 | erot = 4.52737209746849 | epot = -39.5309941756429 | etot = -30.2898523871646 -807000 ekin = 4.86079475139436 | erot = 4.60056901312775 | epot = -39.4997078348835 | etot = -30.0383440703614 -808000 ekin = 4.80209833525355 | erot = 4.45818548395654 | epot = -39.4704788837952 | etot = -30.2101950645852 -809000 ekin = 4.63770011287829 | erot = 4.50410245159981 | epot = -39.4133092695816 | etot = -30.2715067051035 -810000 ekin = 4.5884562354768 | erot = 4.59839740206875 | epot = -39.3630399165046 | etot = -30.1761862789591 -811000 ekin = 4.49885529137743 | erot = 3.9887801293149 | epot = -39.2630135095319 | etot = -30.7753780888396 -812000 ekin = 4.26896362698773 | erot = 3.78568800845431 | epot = -39.1138584925267 | etot = -31.0592068570847 -813000 ekin = 4.13473287838125 | erot = 3.67097615600868 | epot = -38.9684769118809 | etot = -31.1627678774909 -814000 ekin = 3.94776533151707 | erot = 3.94579982777182 | epot = -38.8393181931019 | etot = -30.945753033813 -815000 ekin = 3.90824876714858 | erot = 4.04132924638676 | epot = -38.7551601823022 | etot = -30.8055821687669 -816000 ekin = 3.78701127768462 | erot = 3.90301930977965 | epot = -38.6978803550943 | etot = -31.00784976763 -817000 ekin = 3.66292511898638 | erot = 3.94682412287947 | epot = -38.6270985077426 | etot = -31.0173492658768 -818000 ekin = 3.57247131276286 | erot = 4.1784329766224 | epot = -38.5581000447573 | etot = -30.807195755372 -819000 ekin = 3.53877880324505 | erot = 4.11647252852256 | epot = -38.470998731369 | etot = -30.8157473996014 -820000 ekin = 3.50671598439872 | erot = 4.2563179936087 | epot = -38.3521077332955 | etot = -30.5890737552881 -821000 ekin = 3.53103431342872 | erot = 3.63219688182932 | epot = -38.2011634572155 | etot = -31.0379322619575 -822000 ekin = 3.51951391759943 | erot = 3.61259288561799 | epot = -38.0560993175181 | etot = -30.9239925143007 -823000 ekin = 3.57671320020567 | erot = 3.17979253207746 | epot = -37.8872361758758 | etot = -31.1307304435927 -824000 ekin = 3.52000952110933 | erot = 3.12347116703119 | epot = -37.7532307820924 | etot = -31.1097500939519 -825000 ekin = 3.58955759313317 | erot = 3.15061432333255 | epot = -37.6359982536735 | etot = -30.8958263372078 -826000 ekin = 3.67361585241127 | erot = 3.02327306669 | epot = -37.5692124634558 | etot = -30.8723235443545 -827000 ekin = 3.81109350736614 | erot = 2.85212407416514 | epot = -37.5611625241688 | etot = -30.8979449426375 -828000 ekin = 3.90531542763314 | erot = 2.81227386436725 | epot = -37.5694328663447 | etot = -30.8518435743443 -829000 ekin = 3.84587100054134 | erot = 2.81493449341339 | epot = -37.6070676030483 | etot = -30.9462621090935 -830000 ekin = 3.92673136944215 | erot = 3.15236191191148 | epot = -37.6537469157601 | etot = -30.5746536344065 -831000 ekin = 3.93921284330496 | erot = 3.06450076609936 | epot = -37.7261731649981 | etot = -30.7224595555938 -832000 ekin = 3.97197612374622 | erot = 3.05649894744995 | epot = -37.8221989970108 | etot = -30.7937239258147 -833000 ekin = 3.93725030890251 | erot = 3.02665836452882 | epot = -37.937171835506 | etot = -30.9732631620747 -834000 ekin = 3.98146697711155 | erot = 3.02136079279364 | epot = -38.0629385880238 | etot = -31.0601108181186 -835000 ekin = 4.05052897985959 | erot = 3.17273406713199 | epot = -38.1835463837721 | etot = -30.9602833367805 -836000 ekin = 4.19040397553803 | erot = 3.26946027032966 | epot = -38.300933644763 | etot = -30.8410693988953 -837000 ekin = 4.23633886579814 | erot = 3.17722972050009 | epot = -38.3895940577245 | etot = -30.9760254714262 -838000 ekin = 4.2979004072249 | erot = 3.15450479842831 | epot = -38.4727069904852 | etot = -31.020301784832 -839000 ekin = 4.1827320503791 | erot = 3.33215565016996 | epot = -38.5543306618494 | etot = -31.0394429613003 -840000 ekin = 4.10684077367706 | erot = 3.38230089969601 | epot = -38.6241675017604 | etot = -31.1350258283873 -841000 ekin = 4.23749853699732 | erot = 4.07451157411686 | epot = -38.6954306161323 | etot = -30.3834205050181 -842000 ekin = 4.21536707994271 | erot = 4.23835126074064 | epot = -38.7619078222529 | etot = -30.3081894815695 -843000 ekin = 4.22215504966707 | erot = 4.35771502414032 | epot = -38.8129398935363 | etot = -30.2330698197289 -844000 ekin = 4.30121627933579 | erot = 4.37450016715715 | epot = -38.8385476120778 | etot = -30.1628311655849 -845000 ekin = 4.21550077214613 | erot = 4.14378307005664 | epot = -38.8237568245828 | etot = -30.4644729823801 -846000 ekin = 4.02238016824688 | erot = 4.51654867802969 | epot = -38.7905889780242 | etot = -30.2516601317477 -847000 ekin = 4.01810256512938 | erot = 4.26125017170757 | epot = -38.7339575587521 | etot = -30.4546048219152 -848000 ekin = 3.96232133970733 | erot = 4.11983424179415 | epot = -38.6313622633388 | etot = -30.5492066818373 -849000 ekin = 3.80836560854392 | erot = 4.28564223418282 | epot = -38.48959631527 | etot = -30.3955884725433 -850000 ekin = 3.69578896780274 | erot = 4.39587758868534 | epot = -38.3525607889923 | etot = -30.2608942325043 -851000 ekin = 3.41959969074419 | erot = 4.26064520104068 | epot = -38.1456854690895 | etot = -30.4654405773046 -852000 ekin = 3.30829887930773 | erot = 3.71835542085462 | epot = -37.9409715149429 | etot = -30.9143172147806 -853000 ekin = 3.35508979255709 | erot = 3.37030184945615 | epot = -37.7900455534541 | etot = -31.0646539114409 -854000 ekin = 3.27022944339444 | erot = 3.34212111159848 | epot = -37.7131840806896 | etot = -31.1008335256967 -855000 ekin = 3.1986122719394 | erot = 3.88856216577092 | epot = -37.6928018165187 | etot = -30.6056273788084 -856000 ekin = 3.06768638261931 | erot = 3.9829801102148 | epot = -37.727010473156 | etot = -30.6763439803219 -857000 ekin = 3.0284945827112 | erot = 3.90128373509548 | epot = -37.7894644617561 | etot = -30.8596861439494 -858000 ekin = 3.01766394874129 | erot = 3.81481515545785 | epot = -37.864155422239 | etot = -31.0316763180398 -859000 ekin = 3.04279727315571 | erot = 3.58850792531729 | epot = -37.9147104139937 | etot = -31.2834052155206 -860000 ekin = 3.12250083122178 | erot = 3.47152341944192 | epot = -37.9805991878281 | etot = -31.3865749371644 -861000 ekin = 3.08661234486258 | erot = 3.19104504877415 | epot = -38.0455048743499 | etot = -31.7678474807132 -862000 ekin = 3.21284829409282 | erot = 3.29871938445951 | epot = -38.0992348440439 | etot = -31.5876671654916 -863000 ekin = 3.30782920492319 | erot = 3.18791577959006 | epot = -38.1747149198293 | etot = -31.6789699353161 -864000 ekin = 3.42420257195633 | erot = 2.92388402618492 | epot = -38.2365375033582 | etot = -31.8884509052169 -865000 ekin = 3.34466551527703 | erot = 3.0972998859353 | epot = -38.301208351407 | etot = -31.8592429501947 -866000 ekin = 3.36174635490682 | erot = 3.3198551234471 | epot = -38.3565233653476 | etot = -31.6749218869937 -867000 ekin = 3.421839196855 | erot = 2.79592217571863 | epot = -38.3877893327294 | etot = -32.1700279601558 -868000 ekin = 3.36274087144654 | erot = 2.53957841641307 | epot = -38.4029375195829 | etot = -32.5006182317233 -869000 ekin = 3.40964507660633 | erot = 2.56691032353925 | epot = -38.36070725069 | etot = -32.3841518505444 -870000 ekin = 3.53716918539255 | erot = 2.78671187381857 | epot = -38.3296120297664 | etot = -32.0057309705553 -871000 ekin = 3.59594316640844 | erot = 2.64188707611858 | epot = -38.2798157408161 | etot = -32.0419854982891 -872000 ekin = 3.50734679867103 | erot = 2.53533702817681 | epot = -38.2086073023315 | etot = -32.1659234754836 -873000 ekin = 3.4916725837923 | erot = 2.78144827221659 | epot = -38.1271407877643 | etot = -31.8540199317554 -874000 ekin = 3.51303146719815 | erot = 2.71312702979827 | epot = -38.0371921369836 | etot = -31.8110336399872 -875000 ekin = 3.48945347772522 | erot = 2.94850163157192 | epot = -37.9788388329101 | etot = -31.540883723613 -876000 ekin = 3.56075870692742 | erot = 3.00511197452216 | epot = -37.9138095080296 | etot = -31.34793882658 -877000 ekin = 3.47758786865161 | erot = 3.1639084633419 | epot = -37.8677942057125 | etot = -31.226297873719 -878000 ekin = 3.30311825505464 | erot = 3.03452838302456 | epot = -37.8643582436494 | etot = -31.5267116055702 -879000 ekin = 3.24374156245722 | erot = 3.40785973601244 | epot = -37.8934655456587 | etot = -31.241864247189 -880000 ekin = 3.37573093292728 | erot = 3.29280897525387 | epot = -37.94427513544 | etot = -31.2757352272588 -881000 ekin = 3.39840544569008 | erot = 3.5585281271734 | epot = -38.000888118187 | etot = -31.0439545453235 -882000 ekin = 3.58967670735277 | erot = 3.3599507497553 | epot = -38.026551897189 | etot = -31.0769244400809 -883000 ekin = 3.50982611331089 | erot = 2.96694324238043 | epot = -38.0094926569536 | etot = -31.5327233012623 -884000 ekin = 3.40446481075003 | erot = 3.29501620823909 | epot = -37.9974315131722 | etot = -31.2979504941831 -885000 ekin = 3.35965929451984 | erot = 3.11716654513079 | epot = -38.0104898466533 | etot = -31.5336640070026 -886000 ekin = 3.4398820879568 | erot = 3.03035945423277 | epot = -38.0693633346149 | etot = -31.5991217924253 -887000 ekin = 3.45628684947257 | erot = 3.13318789403751 | epot = -38.1677034351609 | etot = -31.5782286916509 -888000 ekin = 3.56219309594464 | erot = 3.51843891461384 | epot = -38.2809194479114 | etot = -31.2002874373529 -889000 ekin = 3.66415644518222 | erot = 4.27546474777851 | epot = -38.4171028829354 | etot = -30.4774816899746 -890000 ekin = 3.59199164776021 | erot = 4.54716655442229 | epot = -38.5531146541751 | etot = -30.4139564519926 -891000 ekin = 3.48698350789935 | erot = 4.75701182525661 | epot = -38.6580895919219 | etot = -30.414094258766 -892000 ekin = 3.5156285575795 | erot = 4.92508483334396 | epot = -38.7362622656564 | etot = -30.295548874733 -893000 ekin = 3.47661113338826 | erot = 5.21569244219348 | epot = -38.7939526432619 | etot = -30.1016490676802 -894000 ekin = 3.33377890272878 | erot = 5.32415823975917 | epot = -38.7809839614902 | etot = -30.1230468190022 -895000 ekin = 3.43478318369595 | erot = 5.41005154361594 | epot = -38.7354883491901 | etot = -29.8906536218782 -896000 ekin = 3.35681124753247 | erot = 5.27612600451783 | epot = -38.6441447733837 | etot = -30.0112075213334 -897000 ekin = 3.28668538949691 | erot = 5.17803324766006 | epot = -38.5248966927269 | etot = -30.0601780555699 -898000 ekin = 3.28286469703046 | erot = 5.1387437476849 | epot = -38.3749221439183 | etot = -29.9533136992029 -899000 ekin = 3.28106900834727 | erot = 5.02377463132161 | epot = -38.2159550339516 | etot = -29.9111113942827 -900000 ekin = 3.2375487758962 | erot = 4.74128859066627 | epot = -38.0678968923378 | etot = -30.0890595257754 -901000 ekin = 3.13978298302567 | erot = 4.32431292426646 | epot = -37.9137652588161 | etot = -30.449669351524 -902000 ekin = 3.14110495369396 | erot = 3.63711917032585 | epot = -37.7967183247471 | etot = -31.0184942007273 -903000 ekin = 3.11835106948985 | erot = 3.58358384011855 | epot = -37.7069569192994 | etot = -31.005022009691 -904000 ekin = 3.07376219479306 | erot = 3.52931006844845 | epot = -37.659746760624 | etot = -31.0566744973825 -905000 ekin = 3.06812362454382 | erot = 3.78913234205786 | epot = -37.6633180135035 | etot = -30.8060620469019 -906000 ekin = 3.16118254583051 | erot = 3.68210315785587 | epot = -37.7114125889236 | etot = -30.8681268852372 -907000 ekin = 3.05937736690029 | erot = 3.63166351278053 | epot = -37.8094278488434 | etot = -31.1183869691625 -908000 ekin = 3.20197665753497 | erot = 3.64411333350696 | epot = -37.8953945586469 | etot = -31.049304567605 -909000 ekin = 3.13419888287821 | erot = 3.44894287146556 | epot = -37.9553359165691 | etot = -31.3721941622254 -910000 ekin = 3.20114546563037 | erot = 3.42446813676887 | epot = -38.0249179476088 | etot = -31.3993043452096 -911000 ekin = 3.18332024249094 | erot = 3.30496399638702 | epot = -38.1090485606 | etot = -31.620764321722 -912000 ekin = 3.26276595850353 | erot = 3.24471741353574 | epot = -38.2096715613879 | etot = -31.7021881893487 -913000 ekin = 3.26815619138256 | erot = 3.26266624315757 | epot = -38.3821519588595 | etot = -31.8513295243194 -914000 ekin = 3.35412635067739 | erot = 3.33562334375849 | epot = -38.6092123987843 | etot = -31.9194627043485 -915000 ekin = 3.50776663391044 | erot = 3.60910336634357 | epot = -38.8009254120373 | etot = -31.6840554117832 -916000 ekin = 3.52773139010892 | erot = 3.4674530941274 | epot = -38.9707688836107 | etot = -31.9755843993744 -917000 ekin = 3.59076210165245 | erot = 3.4117857351299 | epot = -39.0925719913729 | etot = -32.0900241545906 -918000 ekin = 3.7045685353762 | erot = 3.18226166796498 | epot = -39.1781408185662 | etot = -32.291310615225 -919000 ekin = 3.7803778042616 | erot = 3.08638967761954 | epot = -39.2569196438482 | etot = -32.3901521619671 -920000 ekin = 3.91060781137672 | erot = 3.28711158692169 | epot = -39.3298863351684 | etot = -32.13216693687 -921000 ekin = 3.94747979949415 | erot = 3.453377720589 | epot = -39.3932618134519 | etot = -31.9924042933687 -922000 ekin = 3.94814734356937 | erot = 3.67117615571543 | epot = -39.442934644951 | etot = -31.8236111456662 -923000 ekin = 3.96148195878582 | erot = 4.16418425189008 | epot = -39.4697891977422 | etot = -31.3441229870663 -924000 ekin = 3.93156231463918 | erot = 4.23364521862781 | epot = -39.4747062603531 | etot = -31.3094987270862 -925000 ekin = 3.98364691406514 | erot = 4.37102519058194 | epot = -39.455954311955 | etot = -31.1012822073079 -926000 ekin = 3.9016583484788 | erot = 4.53983917650241 | epot = -39.3838686479858 | etot = -30.9423711230046 -927000 ekin = 3.86159556963871 | erot = 4.93409467569021 | epot = -39.300982283531 | etot = -30.505292038202 -928000 ekin = 3.88113409255633 | erot = 4.54344659797527 | epot = -39.2237313850885 | etot = -30.7991506945569 -929000 ekin = 3.73601262143401 | erot = 4.54159517313976 | epot = -39.0907845737874 | etot = -30.8131767792137 -930000 ekin = 3.62890283946134 | erot = 4.23223960576951 | epot = -38.9310668930158 | etot = -31.0699244477849 -931000 ekin = 3.51130978751943 | erot = 3.75580234575066 | epot = -38.7496742883208 | etot = -31.4825621550507 -932000 ekin = 3.4360478582471 | erot = 3.85916877458121 | epot = -38.6047820584061 | etot = -31.3095654255778 -933000 ekin = 3.34945134482961 | erot = 4.10711762351075 | epot = -38.510851150919 | etot = -31.0542821825786 -934000 ekin = 3.25407370525944 | erot = 4.02198516513935 | epot = -38.4343657155247 | etot = -31.1583068451259 -935000 ekin = 3.15706754617314 | erot = 3.94213624960975 | epot = -38.3842418910869 | etot = -31.285038095304 -936000 ekin = 3.00555649828169 | erot = 4.41385590541793 | epot = -38.3669049397814 | etot = -30.9474925360818 -937000 ekin = 2.92065396617303 | erot = 4.74523400801327 | epot = -38.3453538388337 | etot = -30.6794658646474 -938000 ekin = 2.97141948473083 | erot = 4.76974809222715 | epot = -38.3344331957964 | etot = -30.5932656188384 -939000 ekin = 2.94512706992735 | erot = 4.54496818954263 | epot = -38.3244620131105 | etot = -30.8343667536406 -940000 ekin = 2.88288211336416 | erot = 4.33037795313973 | epot = -38.3226244406597 | etot = -31.1093643741558 -941000 ekin = 3.07298949733874 | erot = 4.38312166999019 | epot = -38.3472582821343 | etot = -30.8911471148054 -942000 ekin = 3.09399973822823 | erot = 4.23262521183808 | epot = -38.3627707290365 | etot = -31.0361457789702 -943000 ekin = 3.06928348074207 | erot = 4.29810120769338 | epot = -38.3654861580835 | etot = -30.998101469648 -944000 ekin = 3.05361136554805 | erot = 4.57752136432057 | epot = -38.3891229370224 | etot = -30.7579902071538 -945000 ekin = 3.10532952733951 | erot = 4.63116672909514 | epot = -38.4481824906829 | etot = -30.7116862342482 -946000 ekin = 3.22536073155712 | erot = 4.97756078019748 | epot = -38.5304457687249 | etot = -30.3275242569703 -947000 ekin = 3.22481791886517 | erot = 4.85505897631128 | epot = -38.6306947506546 | etot = -30.5508178554781 -948000 ekin = 3.31258286730503 | erot = 4.40885070504342 | epot = -38.7111926164559 | etot = -30.9897590441074 -949000 ekin = 3.26341750645552 | erot = 4.50805562556237 | epot = -38.7582101439125 | etot = -30.9867370118946 -950000 ekin = 3.38312193033102 | erot = 4.30600402576272 | epot = -38.7909813747401 | etot = -31.1018554186463 -951000 ekin = 3.45878288324884 | erot = 3.92069079490449 | epot = -38.8089483233273 | etot = -31.429474645174 -952000 ekin = 3.42224118561199 | erot = 3.67807790241712 | epot = -38.8172186174577 | etot = -31.7168995294286 -953000 ekin = 3.53558981303889 | erot = 3.54582501818219 | epot = -38.8376037887753 | etot = -31.7561889575542 -954000 ekin = 3.74081536790968 | erot = 3.65672942044178 | epot = -38.8501623721149 | etot = -31.4526175837635 -955000 ekin = 3.7110092436565 | erot = 3.89616377536048 | epot = -38.8864415175109 | etot = -31.279268498494 -956000 ekin = 3.60593207480456 | erot = 3.60411690044688 | epot = -38.9258365620746 | etot = -31.7157875868231 -957000 ekin = 3.49530434439501 | erot = 3.8241034771156 | epot = -38.9468561104726 | etot = -31.627448288962 -958000 ekin = 3.33025913134867 | erot = 4.09361696296971 | epot = -38.956606995368 | etot = -31.5327309010496 -959000 ekin = 3.2325863398297 | erot = 4.27749630513801 | epot = -38.9400855462526 | etot = -31.4300029012849 -960000 ekin = 3.31834124707632 | erot = 4.19167538415384 | epot = -38.9006120641382 | etot = -31.3905954329081 -961000 ekin = 3.23354004257456 | erot = 4.33974592386025 | epot = -38.8709462828606 | etot = -31.2976603164258 -962000 ekin = 3.27687420354399 | erot = 4.18251799625541 | epot = -38.8399997192037 | etot = -31.3806075194043 -963000 ekin = 3.18724078299274 | erot = 4.29559449615356 | epot = -38.8215635568142 | etot = -31.3387282776679 -964000 ekin = 3.16628639784324 | erot = 4.17929146419551 | epot = -38.8033314242486 | etot = -31.4577535622098 -965000 ekin = 3.23601563824504 | erot = 4.51599223822389 | epot = -38.7801591620084 | etot = -31.0281512855395 -966000 ekin = 3.35348380272829 | erot = 3.96490873951942 | epot = -38.7593006562386 | etot = -31.4409081139909 -967000 ekin = 3.47301428118912 | erot = 3.78771221675284 | epot = -38.7263415939782 | etot = -31.4656150960363 -968000 ekin = 3.51493406845154 | erot = 3.36657292776078 | epot = -38.7364041234232 | etot = -31.8548971272109 -969000 ekin = 3.55243037222546 | erot = 3.66068265314136 | epot = -38.7529284526025 | etot = -31.5398154272357 -970000 ekin = 3.63553363347268 | erot = 3.13050605621035 | epot = -38.8016144947089 | etot = -32.0355748050258 -971000 ekin = 3.62760421034414 | erot = 3.43775684259619 | epot = -38.870763787289 | etot = -31.8054027343487 -972000 ekin = 3.66143241862989 | erot = 4.04556663388647 | epot = -38.9794799026743 | etot = -31.2724808501579 -973000 ekin = 3.7246589822928 | erot = 3.97416581320673 | epot = -39.0667487302084 | etot = -31.3679239347088 -974000 ekin = 3.99953950913791 | erot = 4.13912764019193 | epot = -39.1431741069697 | etot = -31.0045069576398 -975000 ekin = 4.00465817345131 | erot = 3.99525896460893 | epot = -39.1948973492942 | etot = -31.194980211234 -976000 ekin = 4.16803719317624 | erot = 4.27607609453618 | epot = -39.2042146461381 | etot = -30.7601013584257 -977000 ekin = 4.27763535208348 | erot = 4.3578537464676 | epot = -39.1647674598218 | etot = -30.5292783612708 -978000 ekin = 4.21509832146809 | erot = 3.96978575035229 | epot = -39.0661575270878 | etot = -30.8812734552674 -979000 ekin = 4.1121993977163 | erot = 3.86340161937279 | epot = -38.9126163242263 | etot = -30.9370153071372 -980000 ekin = 4.08548639230676 | erot = 3.71918260809163 | epot = -38.7460650378699 | etot = -30.9413960374715 -981000 ekin = 4.02033461236246 | erot = 3.54042819636898 | epot = -38.597187758635 | etot = -31.0364249499036 -982000 ekin = 4.05981657544079 | erot = 3.65178477672055 | epot = -38.4729888125583 | etot = -30.761387460397 -983000 ekin = 4.15649242216497 | erot = 3.62195027480226 | epot = -38.3342599610661 | etot = -30.5558172640988 -984000 ekin = 4.15445943144041 | erot = 3.41256983843898 | epot = -38.1946691276127 | etot = -30.6276398577333 -985000 ekin = 3.8765990108719 | erot = 3.43767805044635 | epot = -38.0505436384558 | etot = -30.7362665771376 -986000 ekin = 3.85786856381243 | erot = 3.30334700587336 | epot = -37.8996934133204 | etot = -30.7384778436346 -987000 ekin = 3.87294863787324 | erot = 3.15398232754985 | epot = -37.7929706719646 | etot = -30.7660397065415 -988000 ekin = 3.93790531951922 | erot = 3.08701498108577 | epot = -37.6532967522442 | etot = -30.6283764516392 -989000 ekin = 3.83115351568816 | erot = 3.07802242316593 | epot = -37.5101193189106 | etot = -30.6009433800565 -990000 ekin = 3.81048959043177 | erot = 3.11196082795564 | epot = -37.3832609771668 | etot = -30.4608105587794 -991000 ekin = 3.71517412131507 | erot = 3.09240412040415 | epot = -37.2833659467137 | etot = -30.4757877049945 -992000 ekin = 3.63849701384077 | erot = 2.99887074192575 | epot = -37.1786754428024 | etot = -30.5413076870359 -993000 ekin = 3.63209056043319 | erot = 3.27649085900159 | epot = -37.0906927302528 | etot = -30.182111310818 -994000 ekin = 3.59828390693157 | erot = 3.83169777268287 | epot = -37.0255816353103 | etot = -29.5955999556959 -995000 ekin = 3.75927077522085 | erot = 3.45385861701398 | epot = -36.9690811728773 | etot = -29.7559517806424 -996000 ekin = 3.7162823443018 | erot = 3.37243499359149 | epot = -36.9421300931431 | etot = -29.8534127552498 -997000 ekin = 3.60416089411945 | erot = 3.31461433836006 | epot = -36.952810875641 | etot = -30.0340356431615 -998000 ekin = 3.71457183702559 | erot = 3.42780251384754 | epot = -37.0325234658195 | etot = -29.8901491149464 -999000 ekin = 3.78703773886275 | erot = 3.63993408891199 | epot = -37.154809159371 | etot = -29.7278373315963 -1000000 ekin = 3.83883486112593 | erot = 3.47192929391939 | epot = -37.2430911050886 | etot = -29.9323269500432 - 1000000 0.10236893 -1.4701186 0.037692055 -1.2847791 5.0290761e-05 64000 -Loop time of 78.4082 on 1 procs for 1000000 steps with 26 atoms - -Performance: 11019.253 tau/day, 12753.765 timesteps/s -99.4% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 69.545 | 69.545 | 69.545 | 0.0 | 88.70 -Bond | 1.6652 | 1.6652 | 1.6652 | 0.0 | 2.12 -Neigh | 0.021387 | 0.021387 | 0.021387 | 0.0 | 0.03 -Comm | 0.20462 | 0.20462 | 0.20462 | 0.0 | 0.26 -Output | 0.23702 | 0.23702 | 0.23702 | 0.0 | 0.30 -Modify | 6.5296 | 6.5296 | 6.5296 | 0.0 | 8.33 -Other | | 0.2057 | | | 0.26 - -Nlocal: 26.0000 ave 26 max 26 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 0.00000 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 301.000 ave 301 max 301 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 301 -Ave neighs/atom = 11.576923 -Ave special neighs/atom = 5.0769231 -Neighbor list builds = 1000 -Dangerous builds = 0 - -write_data last_config.${number}.* nocoeff -write_data last_config.4.* nocoeff -System init for write_data ... -Total wall time: 0:01:18 diff --git a/examples/PACKAGES/cgdna/examples/oxDNA2/unique_bp/log.27May21.duplex4.4type.g++4 b/examples/PACKAGES/cgdna/examples/oxDNA2/unique_bp/log.27May21.duplex4.4type.g++4 deleted file mode 100644 index e04e7ab623..0000000000 --- a/examples/PACKAGES/cgdna/examples/oxDNA2/unique_bp/log.27May21.duplex4.4type.g++4 +++ /dev/null @@ -1,1229 +0,0 @@ -LAMMPS (27 May 2021) -variable number equal 4 -variable ofreq equal 1000 -variable efreq equal 1000 - -variable ntype equal 4 - -variable T equal 0.1 -variable rhos equal 0.2 - -units lj - -dimension 3 - -newton off - -boundary p p p - -atom_style hybrid bond ellipsoid oxdna -WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (../atom_vec_hybrid.cpp:157) -atom_modify sort 0 1.0 - -# Pair interactions require lists of neighbours to be calculated -neighbor 2.0 bin -neigh_modify every 10 delay 0 check yes - -read_data data.duplex4.4type -Reading data file ... - orthogonal box = (-20.000000 -20.000000 -20.000000) to (20.000000 20.000000 20.000000) - 1 by 2 by 2 MPI processor grid - reading atoms ... - 26 atoms - reading velocities ... - 26 velocities - scanning bonds ... - 2 = max bonds/atom - 26 ellipsoids - reading bonds ... - 24 bonds -Finding 1-2 1-3 1-4 neighbors ... - special bond factors lj: 0 0 0 - special bond factors coul: 0 0 0 - 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 = 0.001 seconds - read_data CPU = 0.005 seconds - -mass * 3.1575 # sets per-type mass if not in data file -set atom * mass 3.1575 # sets per-atom mass -Setting atom values ... - 26 settings made for mass - -group all type 1 4 -26 atoms in group all - -# oxDNA2 bond interactions - FENE backbone -bond_style oxdna2/fene -bond_coeff * 2.0 0.25 0.7564 -special_bonds lj 0 1 1 -Finding 1-2 1-3 1-4 neighbors ... - special bond factors lj: 0 1 1 - special bond factors coul: 0 0 0 - 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 = 0.000 seconds - -# 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 0.75 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 0.75 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 - -label loop -variable base loop ${ntype} -variable base loop 4 - variable basemod equal ${base}%4 - variable basemod equal 1%4 - if "${basemod} == 1" then "variable comp equal ${base}+3" "pair_coeff ${base} ${comp} 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" -variable comp equal ${base}+3 -variable comp equal 1+3 -pair_coeff ${base} ${comp} 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 1 ${comp} oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 -pair_coeff 1 4 oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 - if "${basemod} == 2" then "variable comp equal ${base}+1" "pair_coeff ${base} ${comp} 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" -next base -jump in.duplex4.4type loop -variable base loop ${ntype} -variable base loop 4 - variable basemod equal ${base}%4 - variable basemod equal 2%4 - if "${basemod} == 1" then "variable comp equal ${base}+3" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45" - if "${basemod} == 2" then "variable comp equal ${base}+1" "pair_coeff ${base} ${comp} 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" -variable comp equal ${base}+1 -variable comp equal 2+1 -pair_coeff ${base} ${comp} 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 ${comp} 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 -next base -jump in.duplex4.4type loop -variable base loop ${ntype} -variable base loop 4 - variable basemod equal ${base}%4 - variable basemod equal 3%4 - if "${basemod} == 1" then "variable comp equal ${base}+3" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45" - if "${basemod} == 2" then "variable comp equal ${base}+1" "pair_coeff ${base} ${comp} 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" -next base -jump in.duplex4.4type loop -variable base loop ${ntype} -variable base loop 4 - variable basemod equal ${base}%4 - variable basemod equal 4%4 - if "${basemod} == 1" then "variable comp equal ${base}+3" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45" - if "${basemod} == 2" then "variable comp equal ${base}+1" "pair_coeff ${base} ${comp} 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" -next base -jump in.duplex4.4type loop - -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} ${rhos} 0.815 -pair_coeff * * oxdna2/dh 0.1 ${rhos} 0.815 -pair_coeff * * oxdna2/dh 0.1 0.2 0.815 - -# Langevin dynamics -fix 1 all nve/asphere -fix 2 all langevin ${T} ${T} 2.5 457145 angmom 10 -fix 2 all langevin 0.1 ${T} 2.5 457145 angmom 10 -fix 2 all langevin 0.1 0.1 2.5 457145 angmom 10 - -timestep 1e-5 - -#comm_style tiled -fix 3 all balance 1000 1.03 shift xyz 10 1.03 -comm_modify cutoff 3.8 - -compute quat all property/atom quatw quati quatj quatk - -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}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz -dump out all custom 1000 out.${number}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz -dump out all custom 1000 out.4.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz -dump_modify out sort id -dump_modify out format line "%d %d %d %22.15le %22.15le %22.15le %d %d %d %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le" - -run 1000000 -Neighbor list info ... - update every 10 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 5.6389877 - ghost atom cutoff = 5.6389877 - binsize = 2.8194939, bins = 15 15 15 - 5 neighbor lists, perpetual/occasional/extra = 5 0 0 - (1) pair oxdna2/excv, perpetual - attributes: half, newton off - pair build: half/bin/newtoff - stencil: full/bin/3d - bin: standard - (2) pair oxdna2/hbond, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (3) pair oxdna2/xstk, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (4) pair oxdna2/coaxstk, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (5) pair oxdna2/dh, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none -WARNING: Communication cutoff adjusted to 5.638987723814632 (../comm.cpp:739) -0 ekin = 3.74991604702378 | erot = 3.45272678980464 | epot = -37.3742009011421 | etot = -30.1715580643137 -Per MPI rank memory allocation (min/avg/max) = 9.571 | 9.572 | 9.573 Mbytes -Step Temp E_pair E_mol TotEng Press Volume - 0 0.099997761 -1.4717559 0.03428661 -1.2932417 5.6146609e-05 64000 -1000 ekin = 3.92430268570824 | erot = 3.29540971313705 | epot = -37.4816670091169 | etot = -30.2619546102716 -2000 ekin = 3.88644825046428 | erot = 3.58410925014822 | epot = -37.5871874286304 | etot = -30.1166299280179 -3000 ekin = 3.90603224055461 | erot = 3.78206057452861 | epot = -37.7021302921285 | etot = -30.0140374770453 -4000 ekin = 4.02636555552402 | erot = 3.91677901140303 | epot = -37.8027608694504 | etot = -29.8596163025233 -5000 ekin = 4.05442725401043 | erot = 4.07817807460239 | epot = -37.8494362833427 | etot = -29.7168309547299 -6000 ekin = 4.13499768127483 | erot = 4.03873475277247 | epot = -37.8257365098367 | etot = -29.6520040757894 -7000 ekin = 4.08584129662811 | erot = 3.98502892930338 | epot = -37.744776171106 | etot = -29.6739059451746 -8000 ekin = 4.04473728341539 | erot = 3.70461133282256 | epot = -37.6185211079512 | etot = -29.8691724917132 -9000 ekin = 3.97040375513034 | erot = 3.89171847539017 | epot = -37.4779912856655 | etot = -29.615869055145 -10000 ekin = 4.08064552796877 | erot = 4.10399273710613 | epot = -37.3378150214196 | etot = -29.1531767563447 -11000 ekin = 3.94505548567029 | erot = 4.14758664614567 | epot = -37.2085796341436 | etot = -29.1159375023277 -12000 ekin = 3.88687763742867 | erot = 4.11256727293728 | epot = -37.1168918341093 | etot = -29.1174469237433 -13000 ekin = 3.78376547312035 | erot = 3.94997258779545 | epot = -37.0636475805867 | etot = -29.3299095196709 -14000 ekin = 3.72114827358809 | erot = 3.83862755313067 | epot = -37.0539326083543 | etot = -29.4941567816355 -15000 ekin = 3.63885725366144 | erot = 3.37568559083325 | epot = -37.0775134892158 | etot = -30.0629706447211 -16000 ekin = 3.75926862366823 | erot = 3.47832285528771 | epot = -37.1763229835919 | etot = -29.938731504636 -17000 ekin = 3.80458992549718 | erot = 3.37818714949378 | epot = -37.3270848276044 | etot = -30.1443077526134 -18000 ekin = 3.81685915102048 | erot = 3.82235577807969 | epot = -37.4876996492705 | etot = -29.8484847201703 -19000 ekin = 3.80633274630077 | erot = 3.8039328333736 | epot = -37.6386270441084 | etot = -30.028361464434 -20000 ekin = 3.77027693322165 | erot = 3.97848447130841 | epot = -37.7861726918926 | etot = -30.0374112873625 -21000 ekin = 3.75594248876352 | erot = 3.90400523936658 | epot = -37.9165000666024 | etot = -30.2565523384723 -22000 ekin = 3.81729390633802 | erot = 3.70298358069274 | epot = -38.0211478246462 | etot = -30.5008703376154 -23000 ekin = 3.86462773298721 | erot = 3.52903064555341 | epot = -38.0539868057477 | etot = -30.6603284272071 -24000 ekin = 3.84611190496181 | erot = 3.47876891204866 | epot = -38.0524942369904 | etot = -30.7276134199799 -25000 ekin = 3.88431543220182 | erot = 3.80956733596667 | epot = -38.0090041212112 | etot = -30.3151213530427 -26000 ekin = 3.88520717073552 | erot = 4.04667753560866 | epot = -37.9336134642013 | etot = -30.0017287578571 -27000 ekin = 3.83553778749005 | erot = 4.18222306888362 | epot = -37.8633670830474 | etot = -29.8456062266737 -28000 ekin = 3.83638307293673 | erot = 4.13838046178307 | epot = -37.8079901228044 | etot = -29.8332265880846 -29000 ekin = 3.81360349447094 | erot = 4.16358811310864 | epot = -37.7885827024555 | etot = -29.8113910948759 -30000 ekin = 3.89572360919441 | erot = 4.04566996469674 | epot = -37.7874054211311 | etot = -29.84601184724 -31000 ekin = 3.89393888302718 | erot = 3.55790326104627 | epot = -37.8038131932178 | etot = -30.3519710491444 -32000 ekin = 3.80317271692918 | erot = 3.54273524643272 | epot = -37.8451815180301 | etot = -30.4992735546682 -33000 ekin = 3.78703980355191 | erot = 3.99364624500488 | epot = -37.9406281896734 | etot = -30.1599421411166 -34000 ekin = 3.77142087668807 | erot = 3.88594611308813 | epot = -38.097584352555 | etot = -30.4402173627788 -35000 ekin = 3.71264930628466 | erot = 3.65225843687418 | epot = -38.2835289304067 | etot = -30.9186211872479 -36000 ekin = 3.74220790707641 | erot = 3.95952222810293 | epot = -38.4596915935922 | etot = -30.7579614584129 -37000 ekin = 3.82423101226177 | erot = 4.44859396622365 | epot = -38.6538277887212 | etot = -30.3810028102358 -38000 ekin = 3.69455547696862 | erot = 4.82722829899228 | epot = -38.8348230288023 | etot = -30.3130392528414 -39000 ekin = 3.5954890965849 | erot = 5.03318978839678 | epot = -38.9632877762132 | etot = -30.3346088912316 -40000 ekin = 3.7239082672625 | erot = 4.77008246177599 | epot = -39.0432740898072 | etot = -30.5492833607687 -41000 ekin = 3.71845130286974 | erot = 4.66721188475359 | epot = -39.0678678855713 | etot = -30.6822046979479 -42000 ekin = 3.5469605515821 | erot = 4.50731751167304 | epot = -39.0616854007739 | etot = -31.0074073375187 -43000 ekin = 3.57495163768248 | erot = 4.94852093613523 | epot = -39.0169365666547 | etot = -30.493463992837 -44000 ekin = 3.52915394890506 | erot = 5.14481752350032 | epot = -38.9320102816114 | etot = -30.258038809206 -45000 ekin = 3.36103362047063 | erot = 5.30737062665206 | epot = -38.8074049309155 | etot = -30.1390006837928 -46000 ekin = 3.33204426677158 | erot = 4.63880623753679 | epot = -38.6602813061652 | etot = -30.6894308018569 -47000 ekin = 3.34546960167669 | erot = 4.072379763769 | epot = -38.5241501078281 | etot = -31.1063007423824 -48000 ekin = 3.40049787952112 | erot = 4.05251615432405 | epot = -38.3938498073687 | etot = -30.9408357735235 -49000 ekin = 3.31008896923648 | erot = 4.20737258711336 | epot = -38.2514760468933 | etot = -30.7340144905435 -50000 ekin = 3.27384446847297 | erot = 3.84861240213718 | epot = -38.0781706006623 | etot = -30.9557137300522 -51000 ekin = 3.28837845708164 | erot = 4.03176750511309 | epot = -37.9124524403703 | etot = -30.5923064781756 -52000 ekin = 3.3261261077424 | erot = 3.69449114481263 | epot = -37.7461543084426 | etot = -30.7255370558875 -53000 ekin = 3.24704253260756 | erot = 3.82351300738067 | epot = -37.5996085904181 | etot = -30.5290530504299 -54000 ekin = 3.28722266262306 | erot = 3.86366065026156 | epot = -37.4297798097104 | etot = -30.2788964968257 -55000 ekin = 3.24079189906262 | erot = 3.69908024112639 | epot = -37.2469422361789 | etot = -30.3070700959899 -56000 ekin = 3.183124569803 | erot = 3.47133297155146 | epot = -37.0860684089791 | etot = -30.4316108676246 -57000 ekin = 3.22541795737962 | erot = 3.05594699251087 | epot = -36.9568071104528 | etot = -30.6754421605623 -58000 ekin = 3.32107899021702 | erot = 2.99608132055983 | epot = -36.8451019319952 | etot = -30.5279416212183 -59000 ekin = 3.3775603338752 | erot = 3.02468556348897 | epot = -36.7527120143507 | etot = -30.3504661169865 -60000 ekin = 3.3783851820659 | erot = 2.80486585978131 | epot = -36.6500489307871 | etot = -30.4667978889399 -61000 ekin = 3.4259305825981 | erot = 2.57336693961335 | epot = -36.5598996921942 | etot = -30.5606021699827 -62000 ekin = 3.38330194206295 | erot = 2.48716523240079 | epot = -36.4917506706078 | etot = -30.6212834961441 -63000 ekin = 3.23944564751902 | erot = 2.68514269262901 | epot = -36.4581690118127 | etot = -30.5335806716646 -64000 ekin = 3.12857340842367 | erot = 2.81379000215884 | epot = -36.4694531808169 | etot = -30.5270897702344 -65000 ekin = 3.0972900172278 | erot = 2.97796742393482 | epot = -36.4999099304858 | etot = -30.4246524893232 -66000 ekin = 3.02532625214509 | erot = 2.98352661182224 | epot = -36.5477137384001 | etot = -30.5388608744328 -67000 ekin = 3.14798260660729 | erot = 3.20065089850768 | epot = -36.6320762786642 | etot = -30.2834427735492 -68000 ekin = 3.28121216444371 | erot = 3.27703862715896 | epot = -36.7797333797323 | etot = -30.2214825881296 -69000 ekin = 3.39109863872899 | erot = 3.49453676740748 | epot = -36.9477169900692 | etot = -30.0620815839328 -70000 ekin = 3.52145416968701 | erot = 3.19663795891378 | epot = -37.1459833247571 | etot = -30.4278911961563 -71000 ekin = 3.72588366820837 | erot = 3.11523594110614 | epot = -37.3394708863316 | etot = -30.4983512770171 -72000 ekin = 3.87053189634972 | erot = 3.51504753627359 | epot = -37.5837173340768 | etot = -30.1981379014535 -73000 ekin = 4.043534645073 | erot = 3.57819581965021 | epot = -37.8491002809696 | etot = -30.2273698162464 -74000 ekin = 4.21655599164747 | erot = 3.67972843708688 | epot = -38.0370200626724 | etot = -30.1407356339381 -75000 ekin = 4.2751803734558 | erot = 3.50148075250732 | epot = -38.1503543696657 | etot = -30.3736932437026 -76000 ekin = 4.39260378383777 | erot = 3.17711135808546 | epot = -38.2269779234848 | etot = -30.6572627815615 -77000 ekin = 4.46694156592454 | erot = 3.28356630286401 | epot = -38.2567512319265 | etot = -30.506243363138 -78000 ekin = 4.58031785764229 | erot = 3.27581240698066 | epot = -38.2501645622451 | etot = -30.3940342976221 -79000 ekin = 4.74132912230535 | erot = 3.40062659497661 | epot = -38.2259226034585 | etot = -30.0839668861766 -80000 ekin = 4.84478519554072 | erot = 3.56980153308286 | epot = -38.14766861013 | etot = -29.7330818815064 -81000 ekin = 4.71163727717015 | erot = 3.65201658810459 | epot = -38.0489180007765 | etot = -29.6852641355017 -82000 ekin = 4.62310894573492 | erot = 3.61128178949357 | epot = -37.9515873690417 | etot = -29.7171966338132 -83000 ekin = 4.53890753637813 | erot = 3.79707688079936 | epot = -37.8589639327863 | etot = -29.5229795156088 -84000 ekin = 4.51952558800272 | erot = 3.75897913437636 | epot = -37.8043394039473 | etot = -29.5258346815682 -85000 ekin = 4.44986224636044 | erot = 4.10169839029415 | epot = -37.7952059629819 | etot = -29.2436453263273 -86000 ekin = 4.40335859262171 | erot = 4.18303158637893 | epot = -37.840594671262 | etot = -29.2542044922614 -87000 ekin = 4.34352629789854 | erot = 4.00093225674539 | epot = -37.8981775676818 | etot = -29.5537190130379 -88000 ekin = 4.39692532206221 | erot = 3.88765396717304 | epot = -37.9120170018269 | etot = -29.6274377125917 -89000 ekin = 4.3589540780767 | erot = 4.0687705270632 | epot = -37.8812041939536 | etot = -29.4534795888137 -90000 ekin = 4.20715511673659 | erot = 3.96880041117212 | epot = -37.8268382933969 | etot = -29.6508827654882 -91000 ekin = 4.2202199323169 | erot = 4.12841045745315 | epot = -37.7475084891388 | etot = -29.3988780993687 -92000 ekin = 4.1326498688273 | erot = 3.86635436032376 | epot = -37.6428932571545 | etot = -29.6438890280035 -93000 ekin = 4.05697056146658 | erot = 3.48249980793546 | epot = -37.5034004108467 | etot = -29.9639300414447 -94000 ekin = 3.85560920909744 | erot = 3.51617278195642 | epot = -37.371684822218 | etot = -29.9999028311642 -95000 ekin = 3.7069616782419 | erot = 3.7453999268692 | epot = -37.2425364302767 | etot = -29.7901748251656 -96000 ekin = 3.64541489153227 | erot = 3.55177042583784 | epot = -37.1071295289257 | etot = -29.9099442115556 -97000 ekin = 3.59427366044239 | erot = 3.58237376190961 | epot = -36.9903312497973 | etot = -29.8136838274453 -98000 ekin = 3.36609732779817 | erot = 3.78920076230078 | epot = -36.8893462899042 | etot = -29.7340481998052 -99000 ekin = 3.24308716626432 | erot = 3.98439513504784 | epot = -36.7958275145326 | etot = -29.5683452132204 -100000 ekin = 3.10105716620438 | erot = 3.88380514198999 | epot = -36.7237148853879 | etot = -29.7388525771935 -101000 ekin = 3.05392814208233 | erot = 3.92712981026601 | epot = -36.701962452506 | etot = -29.7209045001576 -102000 ekin = 3.21793305977178 | erot = 4.11601242104532 | epot = -36.7682713932638 | etot = -29.4343259124467 -103000 ekin = 3.29518049820435 | erot = 4.13622147772539 | epot = -36.8839850328129 | etot = -29.4525830568832 -104000 ekin = 3.38349143563889 | erot = 4.1183455666037 | epot = -37.0170458924454 | etot = -29.5152088902028 -105000 ekin = 3.43063719220638 | erot = 4.19281995644327 | epot = -37.150125503217 | etot = -29.5266683545673 -106000 ekin = 3.3930587869785 | erot = 4.59139499879992 | epot = -37.2962927182996 | etot = -29.3118389325211 -107000 ekin = 3.49611625167344 | erot = 4.42190170056941 | epot = -37.4298253792172 | etot = -29.5118074269743 -108000 ekin = 3.59165643487494 | erot = 4.73333858652918 | epot = -37.482137044902 | etot = -29.1571420234978 -109000 ekin = 3.59878557010229 | erot = 5.08720641062802 | epot = -37.4454225962908 | etot = -28.7594306155605 -110000 ekin = 3.52607850054465 | erot = 4.92743402067557 | epot = -37.33464551381 | etot = -28.8811329925897 -111000 ekin = 3.52196404281882 | erot = 4.48970120472559 | epot = -37.2166378630308 | etot = -29.2049726154863 -112000 ekin = 3.64094551226758 | erot = 4.18578082474331 | epot = -37.1356107687899 | etot = -29.3088844317791 -113000 ekin = 3.59908785035488 | erot = 3.81929848767613 | epot = -37.1563156196511 | etot = -29.7379292816201 -114000 ekin = 3.73247165614552 | erot = 3.7191219132616 | epot = -37.1841072802386 | etot = -29.7325137108315 -115000 ekin = 3.81386546938849 | erot = 3.49889872890822 | epot = -37.2616543115737 | etot = -29.948890113277 -116000 ekin = 4.05829999340919 | erot = 3.58390665501405 | epot = -37.4003005682591 | etot = -29.7580939198359 -117000 ekin = 4.27550110925089 | erot = 3.79076820440125 | epot = -37.5923004712666 | etot = -29.5260311576145 -118000 ekin = 4.45490103530269 | erot = 3.77915185795812 | epot = -37.7846946186124 | etot = -29.5506417253515 -119000 ekin = 4.58790399115696 | erot = 3.86870152715706 | epot = -37.9811558924431 | etot = -29.5245503741291 -120000 ekin = 4.92259141545412 | erot = 3.84940365834982 | epot = -38.1382043293411 | etot = -29.3662092555371 -121000 ekin = 5.13183269148667 | erot = 4.03705087488496 | epot = -38.2560800244005 | etot = -29.0871964580288 -122000 ekin = 5.17140868558226 | erot = 3.61810962674133 | epot = -38.3381390234359 | etot = -29.5486207111123 -123000 ekin = 5.28384467069957 | erot = 4.14897954513993 | epot = -38.3803925391061 | etot = -28.9475683232666 -124000 ekin = 5.45144965935832 | erot = 3.74948516195925 | epot = -38.4152715166921 | etot = -29.2143366953745 -125000 ekin = 5.49907232704504 | erot = 3.62957174075197 | epot = -38.4698081948487 | etot = -29.3411641270517 -126000 ekin = 5.81275552922944 | erot = 3.50370762045612 | epot = -38.5369283444346 | etot = -29.2204651947491 -127000 ekin = 5.71810535961462 | erot = 3.50153411217264 | epot = -38.6097648991183 | etot = -29.390125427331 -128000 ekin = 5.59769610955185 | erot = 2.99726680348478 | epot = -38.6545287261786 | etot = -30.059565813142 -129000 ekin = 5.51657182067137 | erot = 3.37515224045319 | epot = -38.6909141535699 | etot = -29.7991900924454 -130000 ekin = 5.46626997343554 | erot = 3.77525421867741 | epot = -38.7059148210791 | etot = -29.4643906289662 -131000 ekin = 5.369877414402 | erot = 3.92459463488634 | epot = -38.6781199948582 | etot = -29.3836479455698 -132000 ekin = 5.13704854270014 | erot = 3.89365302265538 | epot = -38.6113331110915 | etot = -29.580631545736 -133000 ekin = 5.04851208372184 | erot = 4.17613618410306 | epot = -38.4969113589734 | etot = -29.2722630911485 -134000 ekin = 4.96335667475941 | erot = 4.28428652813741 | epot = -38.308416110038 | etot = -29.0607729071412 -135000 ekin = 4.67485522816795 | erot = 3.71485446937039 | epot = -38.0437601659662 | etot = -29.6540504684278 -136000 ekin = 4.4890629916043 | erot = 4.19015103736215 | epot = -37.7533241067258 | etot = -29.0741100777593 -137000 ekin = 4.31371561077616 | erot = 3.47925724303299 | epot = -37.4739407743081 | etot = -29.6809679204989 -138000 ekin = 3.96696543473023 | erot = 3.71675428283175 | epot = -37.2042587721437 | etot = -29.5205390545817 -139000 ekin = 3.59101315513219 | erot = 3.64278698721068 | epot = -36.9457852108051 | etot = -29.7119850684622 -140000 ekin = 3.44095423425017 | erot = 3.49830537198652 | epot = -36.7203613080872 | etot = -29.7811017018505 -141000 ekin = 3.36296546737369 | erot = 3.56983741924066 | epot = -36.4964767451357 | etot = -29.5636738585213 -142000 ekin = 3.18252441669259 | erot = 3.32935464682758 | epot = -36.3244758925308 | etot = -29.8125968290106 -143000 ekin = 3.18465930443846 | erot = 3.56170045589814 | epot = -36.2215210957505 | etot = -29.4751613354139 -144000 ekin = 3.08106725409747 | erot = 3.50261030291633 | epot = -36.1512447258049 | etot = -29.5675671687911 -145000 ekin = 3.08093776365794 | erot = 3.51948185643724 | epot = -36.0863085456317 | etot = -29.4858889255365 -146000 ekin = 3.02030159479387 | erot = 3.3739730546246 | epot = -36.0845314152703 | etot = -29.6902567658518 -147000 ekin = 3.0413907298566 | erot = 3.36603954258596 | epot = -36.1557232229402 | etot = -29.7482929504977 -148000 ekin = 3.14853067203595 | erot = 3.14562859809704 | epot = -36.2494960139439 | etot = -29.9553367438109 -149000 ekin = 3.18195150813314 | erot = 3.58071760906443 | epot = -36.3477640598882 | etot = -29.5850949426907 -150000 ekin = 3.21133048800031 | erot = 3.85389957660328 | epot = -36.4132627454733 | etot = -29.3480326808697 -151000 ekin = 3.3414410423208 | erot = 3.49391537632178 | epot = -36.47829445309 | etot = -29.6429380344474 -152000 ekin = 3.38469121090166 | erot = 3.35926284582918 | epot = -36.5578474424856 | etot = -29.8138933857547 -153000 ekin = 3.52527639525701 | erot = 3.56811727016358 | epot = -36.6674257186129 | etot = -29.5740320531923 -154000 ekin = 3.77924799771095 | erot = 3.5214579525681 | epot = -36.7622601921048 | etot = -29.4615542418258 -155000 ekin = 3.83418008764662 | erot = 3.28305394597573 | epot = -36.8282659682374 | etot = -29.7110319346151 -156000 ekin = 3.87517167307552 | erot = 2.7562101543893 | epot = -36.8507311290664 | etot = -30.2193493016016 -157000 ekin = 3.89846784481937 | erot = 3.03513966490494 | epot = -36.8490467787069 | etot = -29.9154392689826 -158000 ekin = 3.86372390524165 | erot = 3.0673314083842 | epot = -36.8143502444316 | etot = -29.8832949308058 -159000 ekin = 3.87560822586875 | erot = 2.72238394226955 | epot = -36.7720066653759 | etot = -30.1740144972376 -160000 ekin = 3.81659540649487 | erot = 2.79162883042019 | epot = -36.745609213871 | etot = -30.137384976956 -161000 ekin = 3.90364665450438 | erot = 2.85891130626961 | epot = -36.6767188031099 | etot = -29.9141608423359 -162000 ekin = 3.93432840871727 | erot = 3.23277686088047 | epot = -36.60685028113 | etot = -29.4397450115322 -163000 ekin = 3.97425577903338 | erot = 2.70754263327096 | epot = -36.5720643915924 | etot = -29.890265979288 -164000 ekin = 3.91949827572788 | erot = 3.05668804181471 | epot = -36.5812838593575 | etot = -29.6050975418149 -165000 ekin = 3.99425179561608 | erot = 3.29785069907607 | epot = -36.6379374004751 | etot = -29.345834905783 -166000 ekin = 4.02904533815474 | erot = 3.36634066781855 | epot = -36.7340868254029 | etot = -29.3387008194296 -167000 ekin = 4.03733260336922 | erot = 3.51733984448521 | epot = -36.8476519248263 | etot = -29.2929794769719 -168000 ekin = 4.01641387278262 | erot = 3.37538682559192 | epot = -36.9710980220148 | etot = -29.5792973236403 -169000 ekin = 3.94799788749928 | erot = 3.38842418926867 | epot = -37.1207420196424 | etot = -29.7843199428744 -170000 ekin = 3.98944239104452 | erot = 3.56779767670648 | epot = -37.2922600249326 | etot = -29.7350199571816 -171000 ekin = 4.04980262307219 | erot = 3.87308310464248 | epot = -37.4956434312003 | etot = -29.5727577034856 -172000 ekin = 4.10498686244998 | erot = 4.24595756362569 | epot = -37.6879527015205 | etot = -29.3370082754448 -173000 ekin = 4.12919710204796 | erot = 4.28575123018842 | epot = -37.8940672883479 | etot = -29.4791189561115 -174000 ekin = 4.04607401980617 | erot = 4.41784593637473 | epot = -38.1063274639924 | etot = -29.6424075078115 -175000 ekin = 4.13007220306847 | erot = 4.39679134693123 | epot = -38.3139522350302 | etot = -29.7870886850305 -176000 ekin = 4.14146369640392 | erot = 4.2556500250018 | epot = -38.5085743578719 | etot = -30.1114606364662 -177000 ekin = 4.33605278083781 | erot = 4.58687123058824 | epot = -38.6633454116433 | etot = -29.7404214002173 -178000 ekin = 4.32688916484258 | erot = 4.50454813785642 | epot = -38.7700089206445 | etot = -29.9385716179455 -179000 ekin = 4.39331384776139 | erot = 4.88121292734146 | epot = -38.8147888868654 | etot = -29.5402621117625 -180000 ekin = 4.36409495919737 | erot = 4.62653667682629 | epot = -38.7920356589672 | etot = -29.8014040229435 -181000 ekin = 4.40002739116585 | erot = 4.26572305349584 | epot = -38.7320900980018 | etot = -30.0663396533401 -182000 ekin = 4.38584471768771 | erot = 4.03958660380969 | epot = -38.6652721860916 | etot = -30.2398408645942 -183000 ekin = 4.38872118980224 | erot = 4.03920994265183 | epot = -38.5494953603397 | etot = -30.1215642278857 -184000 ekin = 4.58261674670921 | erot = 4.09854761999454 | epot = -38.3858248419668 | etot = -29.7046604752631 -185000 ekin = 4.61324410405521 | erot = 4.15998485211173 | epot = -38.1895073749226 | etot = -29.4162784187557 -186000 ekin = 4.58712030480558 | erot = 3.80292929559519 | epot = -37.9691363595879 | etot = -29.5790867591871 -187000 ekin = 4.49704057160045 | erot = 3.79953063209059 | epot = -37.7563677349904 | etot = -29.4597965312994 -188000 ekin = 4.67801335458777 | erot = 3.94614018085653 | epot = -37.5596730791519 | etot = -28.9355195437076 -189000 ekin = 4.7263502885126 | erot = 3.9798634268042 | epot = -37.3737961852728 | etot = -28.667582469956 -190000 ekin = 4.70422886783179 | erot = 3.76567525080944 | epot = -37.1968328742627 | etot = -28.7269287556214 -191000 ekin = 4.76615905270464 | erot = 4.11771710042017 | epot = -37.0524866708235 | etot = -28.1686105176987 -192000 ekin = 4.66334615993974 | erot = 4.32180108624847 | epot = -36.9281089002544 | etot = -27.9429616540662 -193000 ekin = 4.5422727261274 | erot = 4.37403333624765 | epot = -36.8106507982273 | etot = -27.8943447358523 -194000 ekin = 4.46258388626876 | erot = 4.57094153868298 | epot = -36.7126835627949 | etot = -27.6791581378432 -195000 ekin = 4.26009039309735 | erot = 5.10893274622639 | epot = -36.6717506302945 | etot = -27.3027274909708 -196000 ekin = 4.24016895096483 | erot = 4.95101320260763 | epot = -36.6607739952161 | etot = -27.4695918416436 -197000 ekin = 4.0755550793312 | erot = 5.33731157611758 | epot = -36.6886082622524 | etot = -27.2757416068037 -198000 ekin = 3.9809171395143 | erot = 5.37374733968369 | epot = -36.7238260637154 | etot = -27.3691615845174 -199000 ekin = 4.00067330792124 | erot = 5.3603518042305 | epot = -36.764372481588 | etot = -27.4033473694362 -200000 ekin = 3.91652525768025 | erot = 4.88675678602841 | epot = -36.7730308398536 | etot = -27.969748796145 -201000 ekin = 3.81609915882248 | erot = 4.31400854830177 | epot = -36.7481890160659 | etot = -28.6180813089416 -202000 ekin = 3.71932569397631 | erot = 4.38569878861448 | epot = -36.6956778034213 | etot = -28.5906533208305 -203000 ekin = 3.64290623072102 | erot = 4.37503789459276 | epot = -36.6304609598591 | etot = -28.6125168345453 -204000 ekin = 3.52854777039998 | erot = 4.29732321046279 | epot = -36.5744389849194 | etot = -28.7485680040566 -205000 ekin = 3.4768831982614 | erot = 4.0520539676819 | epot = -36.5314565547125 | etot = -29.0025193887692 -206000 ekin = 3.57867350058535 | erot = 4.28681914674893 | epot = -36.5152410045854 | etot = -28.6497483572511 -207000 ekin = 3.67789472949151 | erot = 4.07649115773262 | epot = -36.4807964879222 | etot = -28.7264106006981 -208000 ekin = 3.75162300302661 | erot = 3.99412890438543 | epot = -36.4719013777701 | etot = -28.7261494703581 -209000 ekin = 3.82882555477005 | erot = 4.07806686544371 | epot = -36.5274965379161 | etot = -28.6206041177023 -210000 ekin = 3.94589957381378 | erot = 4.05524037388615 | epot = -36.6356567037895 | etot = -28.6345167560895 -211000 ekin = 4.07654365300279 | erot = 3.99406586158679 | epot = -36.7715123193752 | etot = -28.7009028047856 -212000 ekin = 4.2840931333187 | erot = 4.41351434873049 | epot = -36.9240266223073 | etot = -28.2264191402581 -213000 ekin = 4.49200123946036 | erot = 4.57752549048046 | epot = -37.0744914076603 | etot = -28.0049646777194 -214000 ekin = 4.68170470060604 | erot = 4.83486386570169 | epot = -37.2372407583261 | etot = -27.7206721920184 -215000 ekin = 4.98081379617958 | erot = 4.46606343482534 | epot = -37.4068324828889 | etot = -27.959955251884 -216000 ekin = 5.16729766417706 | erot = 4.60318830168444 | epot = -37.5464555705166 | etot = -27.7759696046551 -217000 ekin = 5.38386929678608 | erot = 4.7775249437354 | epot = -37.6405601527452 | etot = -27.4791659122238 -218000 ekin = 5.7058164504659 | erot = 4.70370884810713 | epot = -37.6984019699825 | etot = -27.2888766714095 -219000 ekin = 5.88600523163654 | erot = 4.58694924042796 | epot = -37.7125786046508 | etot = -27.2396241325863 -220000 ekin = 6.15427965489048 | erot = 4.4293131697244 | epot = -37.684602076139 | etot = -27.1010092515241 -221000 ekin = 6.20955938016028 | erot = 4.5400172518757 | epot = -37.6213945439902 | etot = -26.8718179119542 -222000 ekin = 6.245684726226 | erot = 4.97311797105747 | epot = -37.5132484834202 | etot = -26.2944457861367 -223000 ekin = 6.23087495739563 | erot = 4.87026240860726 | epot = -37.4093126450279 | etot = -26.308175279025 -224000 ekin = 6.34215727178204 | erot = 4.95416073100327 | epot = -37.3138628835634 | etot = -26.0175448807781 -225000 ekin = 6.34418551658382 | erot = 4.97197547495996 | epot = -37.2296241301022 | etot = -25.9134631385584 -226000 ekin = 6.27234146176852 | erot = 4.71232076169797 | epot = -37.1649091144301 | etot = -26.1802468909636 -227000 ekin = 6.2978205054749 | erot = 4.6427999636898 | epot = -37.1521034204924 | etot = -26.2114829513277 -228000 ekin = 6.45215375342435 | erot = 4.66543105642573 | epot = -37.1176036705896 | etot = -26.0000188607395 -229000 ekin = 6.57609932445515 | erot = 4.31104294387344 | epot = -37.0319087568372 | etot = -26.1447664885086 -230000 ekin = 6.39415967649336 | erot = 4.16613500609569 | epot = -36.9020701489008 | etot = -26.3417754663118 -231000 ekin = 6.06981997767599 | erot = 4.16164382029996 | epot = -36.7672531588273 | etot = -26.5357893608513 -232000 ekin = 6.07851417086657 | erot = 3.9261416963498 | epot = -36.6287349588698 | etot = -26.6240790916534 -233000 ekin = 5.86578448983439 | erot = 3.89415959164456 | epot = -36.4650343354141 | etot = -26.7050902539352 -234000 ekin = 5.66525736866315 | erot = 3.89419060194094 | epot = -36.3317105619271 | etot = -26.772262591323 -235000 ekin = 5.45947253618461 | erot = 3.51915643493529 | epot = -36.187740376365 | etot = -27.2091114052451 -236000 ekin = 5.23839596197821 | erot = 3.35080370425694 | epot = -36.0601413821494 | etot = -27.4709417159143 -237000 ekin = 5.1101503869311 | erot = 3.41418634041018 | epot = -35.9797234474537 | etot = -27.4553867201124 -238000 ekin = 5.07705507560338 | erot = 3.55422258848856 | epot = -35.9558941013151 | etot = -27.3246164372232 -239000 ekin = 5.11036683512679 | erot = 3.60903830571299 | epot = -35.9686036709473 | etot = -27.2491985301075 -240000 ekin = 5.05273101840571 | erot = 3.85355249273444 | epot = -36.0380166955235 | etot = -27.1317331843833 -241000 ekin = 5.09369536459432 | erot = 3.64338000437258 | epot = -36.1343234897528 | etot = -27.3972481207859 -242000 ekin = 5.26488817621371 | erot = 4.01055195692819 | epot = -36.2412063129132 | etot = -26.9657661797713 -243000 ekin = 5.23195261673081 | erot = 4.46546566729792 | epot = -36.3456054296423 | etot = -26.6481871456136 -244000 ekin = 5.2263873943456 | erot = 4.31088904489877 | epot = -36.4415840114132 | etot = -26.9043075721688 -245000 ekin = 5.4485313703965 | erot = 4.1760797727831 | epot = -36.5182986507186 | etot = -26.893687507539 -246000 ekin = 5.514569703999 | erot = 3.74595442038546 | epot = -36.5760003166759 | etot = -27.3154761922915 -247000 ekin = 5.60809096900033 | erot = 4.1530771765417 | epot = -36.6102851986095 | etot = -26.8491170530675 -248000 ekin = 5.44607700345191 | erot = 4.00137483235474 | epot = -36.6173189081378 | etot = -27.1698670723311 -249000 ekin = 5.39824066997525 | erot = 4.00527284085329 | epot = -36.6178595818605 | etot = -27.214346071032 -250000 ekin = 5.40591864200742 | erot = 3.83152692098416 | epot = -36.5913298844141 | etot = -27.3538843214225 -251000 ekin = 5.42515843147862 | erot = 3.74120297831913 | epot = -36.5372880481642 | etot = -27.3709266383664 -252000 ekin = 5.47125756589202 | erot = 3.93923600749381 | epot = -36.471810314552 | etot = -27.0613167411661 -253000 ekin = 5.45280164405867 | erot = 4.07788577485892 | epot = -36.3971958399348 | etot = -26.8665084210172 -254000 ekin = 5.3513601049315 | erot = 4.05065697891602 | epot = -36.3208515747322 | etot = -26.9188344908847 -255000 ekin = 5.26929844479146 | erot = 3.99546469631083 | epot = -36.2503502909161 | etot = -26.9855871498138 -256000 ekin = 5.28023678974977 | erot = 4.22040986008186 | epot = -36.1946445254543 | etot = -26.6939978756227 -257000 ekin = 5.06048081748216 | erot = 4.23177072888008 | epot = -36.1310700373968 | etot = -26.8388184910345 -258000 ekin = 5.04266904507247 | erot = 4.32321520328045 | epot = -36.0647093578741 | etot = -26.6988251095212 -259000 ekin = 4.83091830266297 | erot = 4.34656742782648 | epot = -36.0089991272053 | etot = -26.8315133967159 -260000 ekin = 4.8366999116753 | erot = 4.25709648660373 | epot = -35.9697036974581 | etot = -26.8759072991791 -261000 ekin = 4.77396719262911 | erot = 4.09292214976309 | epot = -35.9054139064698 | etot = -27.0385245640776 -262000 ekin = 4.66601270858316 | erot = 3.73102576614686 | epot = -35.8157479345083 | etot = -27.4187094597782 -263000 ekin = 4.5802706196014 | erot = 3.74679758350907 | epot = -35.763125473781 | etot = -27.4360572706705 -264000 ekin = 4.65921569864806 | erot = 3.90501973344001 | epot = -35.7356757776833 | etot = -27.1714403455952 -265000 ekin = 4.67586149937246 | erot = 3.94654925905539 | epot = -35.7049387943745 | etot = -27.0825280359466 -266000 ekin = 4.69584694538507 | erot = 3.98055672084537 | epot = -35.6673176149256 | etot = -26.9909139486952 -267000 ekin = 4.78499421532903 | erot = 4.03648169158355 | epot = -35.6392507408887 | etot = -26.8177748339762 -268000 ekin = 4.84316914009027 | erot = 3.99860778002458 | epot = -35.6448334716846 | etot = -26.8030565515698 -269000 ekin = 4.90837806472302 | erot = 4.04652570535924 | epot = -35.649642070165 | etot = -26.6947383000828 -270000 ekin = 4.78579400655265 | erot = 4.34179455226949 | epot = -35.6115561484003 | etot = -26.4839675895782 -271000 ekin = 4.85153732395756 | erot = 3.76641259729531 | epot = -35.6137753066569 | etot = -26.9958253854041 -272000 ekin = 4.97803664593748 | erot = 4.19853764559909 | epot = -35.6642256780782 | etot = -26.4876513865416 -273000 ekin = 4.99431287425834 | erot = 4.16775756950281 | epot = -35.7125500141222 | etot = -26.550479570361 -274000 ekin = 5.02755533075287 | erot = 4.06015777810463 | epot = -35.7335253506929 | etot = -26.6458122418354 -275000 ekin = 4.96372481963251 | erot = 4.27522667590908 | epot = -35.7375976828855 | etot = -26.4986461873439 -276000 ekin = 5.07934127118672 | erot = 4.03884457577096 | epot = -35.7684807851678 | etot = -26.6502949382101 -277000 ekin = 5.11065676525152 | erot = 3.89593355388432 | epot = -35.8299825238661 | etot = -26.8233922047303 -278000 ekin = 5.1443449346496 | erot = 4.10431801630134 | epot = -35.9156424264972 | etot = -26.6669794755462 -279000 ekin = 5.13854043459778 | erot = 3.33687958464079 | epot = -35.956728093981 | etot = -27.4813080747424 -280000 ekin = 5.13698711985589 | erot = 3.1321095347808 | epot = -35.9663254349012 | etot = -27.6972287802645 -281000 ekin = 5.12014323326413 | erot = 3.01072130069925 | epot = -35.9687821467587 | etot = -27.8379176127953 -282000 ekin = 5.07487298196239 | erot = 2.78222371236679 | epot = -35.9666224009215 | etot = -28.1095257065923 -283000 ekin = 4.93728532174466 | erot = 2.51682526487924 | epot = -36.0092096947436 | etot = -28.5550991081197 -284000 ekin = 5.10799487537405 | erot = 2.3440616424374 | epot = -36.0766867016227 | etot = -28.6246301838113 -285000 ekin = 5.21438921803052 | erot = 2.42355410917329 | epot = -36.1686025783616 | etot = -28.5306592511578 -286000 ekin = 5.22674428893651 | erot = 2.43127546535983 | epot = -36.2811716154221 | etot = -28.6231518611258 -287000 ekin = 5.42842235635998 | erot = 2.80110266939557 | epot = -36.3926299688273 | etot = -28.1631049430717 -288000 ekin = 5.53841609379908 | erot = 3.04198571498586 | epot = -36.5118610231699 | etot = -27.9314592143849 -289000 ekin = 5.34670403011154 | erot = 3.09938875481729 | epot = -36.6304827875401 | etot = -28.1843900026112 -290000 ekin = 5.34231674745526 | erot = 3.31160144161424 | epot = -36.7456392368764 | etot = -28.0917210478069 -291000 ekin = 5.36188526202275 | erot = 3.45917476353447 | epot = -36.830253723617 | etot = -28.0091936980598 -292000 ekin = 5.47780509141236 | erot = 3.77906726321862 | epot = -36.8842491471661 | etot = -27.6273767925352 -293000 ekin = 5.28302000096918 | erot = 3.57818629599089 | epot = -36.8949841799428 | etot = -28.0337778829827 -294000 ekin = 5.30853543438887 | erot = 3.56263204697633 | epot = -36.882573669786 | etot = -28.0114061884208 -295000 ekin = 5.20536069491219 | erot = 3.77206495855704 | epot = -36.8703913967999 | etot = -27.8929657433306 -296000 ekin = 5.16948391824644 | erot = 3.64242202500146 | epot = -36.8524591521913 | etot = -28.0405532089434 -297000 ekin = 5.1494869829345 | erot = 3.56300071318446 | epot = -36.8077681088429 | etot = -28.0952804127239 -298000 ekin = 5.07831718808035 | erot = 3.56647326916626 | epot = -36.744195155603 | etot = -28.0994046983564 -299000 ekin = 5.07638833142117 | erot = 3.33911289208767 | epot = -36.7050879472256 | etot = -28.2895867237168 -300000 ekin = 5.03413727775456 | erot = 3.74853034027389 | epot = -36.6636621891816 | etot = -27.8809945711531 -301000 ekin = 4.97235848835814 | erot = 3.32835758650091 | epot = -36.6711630757892 | etot = -28.3704470009301 -302000 ekin = 5.00968958710056 | erot = 3.04854259478488 | epot = -36.7093256921451 | etot = -28.6510935102597 -303000 ekin = 5.1292911047111 | erot = 3.0802372254873 | epot = -36.795184172806 | etot = -28.5856558426076 -304000 ekin = 5.16690416140478 | erot = 3.34049274709003 | epot = -36.9126194047394 | etot = -28.4052224962446 -305000 ekin = 5.23349789631498 | erot = 3.46551744359711 | epot = -37.0448370009157 | etot = -28.3458216610036 -306000 ekin = 5.28860974527375 | erot = 3.56105103024499 | epot = -37.1811985422458 | etot = -28.331537766727 -307000 ekin = 5.40125295123197 | erot = 3.87520415097952 | epot = -37.305532344159 | etot = -28.0290752419475 -308000 ekin = 5.46740727789042 | erot = 3.91865002312578 | epot = -37.3892778155261 | etot = -28.0032205145099 -309000 ekin = 5.43990046762827 | erot = 4.00265425349897 | epot = -37.4336308324244 | etot = -27.9910761112972 -310000 ekin = 5.38744019614258 | erot = 3.91760045067575 | epot = -37.4766997166651 | etot = -28.1716590698468 -311000 ekin = 5.54869794564892 | erot = 3.97913763348738 | epot = -37.5380640420292 | etot = -28.0102284628929 -312000 ekin = 5.71519006739901 | erot = 4.09263126769853 | epot = -37.5745318459447 | etot = -27.7667105108472 -313000 ekin = 5.6033160766113 | erot = 3.83543196463871 | epot = -37.6101139619699 | etot = -28.1713659207199 -314000 ekin = 5.51800417081449 | erot = 3.7494474523441 | epot = -37.6279066647947 | etot = -28.3604550416361 -315000 ekin = 5.47833005901023 | erot = 4.08581993263846 | epot = -37.640612435341 | etot = -28.0764624436923 -316000 ekin = 5.33860837296314 | erot = 4.51116644302074 | epot = -37.6217312448188 | etot = -27.7719564288349 -317000 ekin = 5.23941916557637 | erot = 4.78689518832666 | epot = -37.5731600528526 | etot = -27.5468456989496 -318000 ekin = 5.11187775633096 | erot = 4.82958812680045 | epot = -37.5155006216097 | etot = -27.5740347384783 -319000 ekin = 5.22954347525673 | erot = 4.49457407004902 | epot = -37.4371163833057 | etot = -27.7129988379999 -320000 ekin = 5.30878948863381 | erot = 4.92186054084637 | epot = -37.3586788029377 | etot = -27.1280287734575 -321000 ekin = 5.25051542685381 | erot = 4.81963950413314 | epot = -37.312294527991 | etot = -27.242139597004 -322000 ekin = 5.07574443571145 | erot = 4.74007360204254 | epot = -37.2420599117425 | etot = -27.4262418739885 -323000 ekin = 5.02653253509398 | erot = 4.66604787555051 | epot = -37.1620424354781 | etot = -27.4694620248336 -324000 ekin = 5.12999279273078 | erot = 4.55456244400836 | epot = -37.1081993843437 | etot = -27.4236441476046 -325000 ekin = 5.01484863365284 | erot = 5.03270116093522 | epot = -37.0549970668846 | etot = -27.0074472722965 -326000 ekin = 5.15105125743379 | erot = 4.77726330645663 | epot = -37.0062804471441 | etot = -27.0779658832536 -327000 ekin = 5.17373663939365 | erot = 4.75720955177068 | epot = -36.9735735310227 | etot = -27.0426273398583 -328000 ekin = 5.3265809986393 | erot = 4.45847251670642 | epot = -36.9463177254327 | etot = -27.161264210087 -329000 ekin = 5.28491385975242 | erot = 4.2365002087062 | epot = -36.9151642788529 | etot = -27.3937502103943 -330000 ekin = 5.12552135481241 | erot = 4.79027984581669 | epot = -36.8863179466156 | etot = -26.9705167459865 -331000 ekin = 5.12103290586646 | erot = 5.03778117543897 | epot = -36.8413630474537 | etot = -26.6825489661482 -332000 ekin = 5.06929714597599 | erot = 4.90820597157558 | epot = -36.7488012231943 | etot = -26.7712981056427 -333000 ekin = 4.96505468499544 | erot = 5.01335794632771 | epot = -36.6271163009906 | etot = -26.6487036696675 -334000 ekin = 4.99343125906637 | erot = 5.01439694959174 | epot = -36.5036049758879 | etot = -26.4957767672298 -335000 ekin = 4.90069371729849 | erot = 4.54385275511644 | epot = -36.377759964637 | etot = -26.9332134922221 -336000 ekin = 5.07863725672843 | erot = 4.69305135725114 | epot = -36.2629152842743 | etot = -26.4912266702948 -337000 ekin = 4.94799955754099 | erot = 4.52583833193054 | epot = -36.1612360033446 | etot = -26.6873981138731 -338000 ekin = 4.85224868200247 | erot = 4.50041298245536 | epot = -36.0752991866368 | etot = -26.7226375221789 -339000 ekin = 4.72144640536392 | erot = 4.54752039051201 | epot = -35.9970632546959 | etot = -26.7280964588199 -340000 ekin = 4.80943098922142 | erot = 4.34708343509477 | epot = -35.9687361528339 | etot = -26.8122217285177 -341000 ekin = 4.70361214653912 | erot = 4.47793300498467 | epot = -35.9999322617892 | etot = -26.8183871102654 -342000 ekin = 4.760647614817 | erot = 4.66605256976235 | epot = -36.043378412271 | etot = -26.6166782276917 -343000 ekin = 4.67728032528815 | erot = 4.66100839176406 | epot = -35.9211632159817 | etot = -26.5828744989295 -344000 ekin = 4.96339724601292 | erot = 4.93823124551203 | epot = -36.221225061482 | etot = -26.3195965699571 -345000 ekin = 4.92216540601213 | erot = 5.1046016577438 | epot = -36.3841924486031 | etot = -26.3574253848472 -346000 ekin = 4.99792813974919 | erot = 4.77882820289924 | epot = -36.4406602112532 | etot = -26.6639038686048 -347000 ekin = 4.97738387739169 | erot = 4.57238123569558 | epot = -36.4353446283207 | etot = -26.8855795152334 -348000 ekin = 4.92451917191373 | erot = 4.32330547944782 | epot = -36.3741726686484 | etot = -27.1263480172868 -349000 ekin = 4.79018344488603 | erot = 4.64955099606439 | epot = -36.223205179622 | etot = -26.7834707386715 -350000 ekin = 4.74997485376182 | erot = 4.41441619332993 | epot = -36.0086530481282 | etot = -26.8442620010365 -351000 ekin = 4.65861306362181 | erot = 4.54712008187925 | epot = -35.7312651155864 | etot = -26.5255319700854 -352000 ekin = 4.64876538273227 | erot = 4.76138349321479 | epot = -35.450636936112 | etot = -26.0404880601649 -353000 ekin = 4.59253342081085 | erot = 4.29456686626191 | epot = -35.1553683981329 | etot = -26.2682681110601 -354000 ekin = 4.5381016314927 | erot = 4.43945254667789 | epot = -34.9111484982536 | etot = -25.933594320083 -355000 ekin = 4.47391617267677 | erot = 4.20275229581173 | epot = -34.7382448152821 | etot = -26.0615763467936 -356000 ekin = 4.33084740359937 | erot = 4.16589789857719 | epot = -34.645946257664 | etot = -26.1492009554875 -357000 ekin = 4.27639689643637 | erot = 4.49834201135572 | epot = -34.623409347858 | etot = -25.848670440066 -358000 ekin = 4.37058163127658 | erot = 4.62827517810171 | epot = -34.660122927085 | etot = -25.6612661177067 -359000 ekin = 4.33282658147941 | erot = 4.3585277169614 | epot = -34.7355034140379 | etot = -26.0441491155971 -360000 ekin = 4.2302574599471 | erot = 3.73692187296606 | epot = -34.8272714416459 | etot = -26.8600921087327 -361000 ekin = 4.32772510308598 | erot = 3.40799158120822 | epot = -34.9260321184263 | etot = -27.1903154341322 -362000 ekin = 4.43772207587162 | erot = 3.9282425665155 | epot = -35.0362517129443 | etot = -26.6702870705572 -363000 ekin = 4.60059512711759 | erot = 3.7852782080073 | epot = -35.1492303885082 | etot = -26.7633570533833 -364000 ekin = 4.67620778921833 | erot = 3.65656363115961 | epot = -35.2108467629343 | etot = -26.8780753425564 -365000 ekin = 4.68744796027403 | erot = 3.48647035761076 | epot = -35.2579291425392 | etot = -27.0840108246544 -366000 ekin = 4.63171694657446 | erot = 3.80732263161716 | epot = -35.3317328424945 | etot = -26.8926932643029 -367000 ekin = 4.58794520776148 | erot = 4.31664541166342 | epot = -35.411407687399 | etot = -26.5068170679741 -368000 ekin = 4.53697760644357 | erot = 4.37812449310863 | epot = -35.4654560531489 | etot = -26.5503539535967 -369000 ekin = 4.50593348762471 | erot = 4.09682529638636 | epot = -35.502904475486 | etot = -26.9001456914749 -370000 ekin = 4.51011536275126 | erot = 4.41695795738184 | epot = -35.5220659543718 | etot = -26.5949926342387 -371000 ekin = 4.53049860135433 | erot = 4.68112317413008 | epot = -35.5213297387008 | etot = -26.3097079632164 -372000 ekin = 4.42660066351885 | erot = 4.78148611859358 | epot = -35.5227844835439 | etot = -26.3146977014315 -373000 ekin = 4.28146792836402 | erot = 4.87997662616423 | epot = -35.4825501780567 | etot = -26.3211056235285 -374000 ekin = 4.13287464156697 | erot = 4.84001159820239 | epot = -35.4523011025149 | etot = -26.4794148627455 -375000 ekin = 4.1254545194713 | erot = 4.8180743382467 | epot = -35.4637375699461 | etot = -26.5202087122281 -376000 ekin = 3.87506271806603 | erot = 5.35141111797724 | epot = -35.4720072259952 | etot = -26.2455333899519 -377000 ekin = 3.7977056590801 | erot = 5.28013401771242 | epot = -35.5177354201969 | etot = -26.4398957434044 -378000 ekin = 3.64048261255653 | erot = 5.42072423796152 | epot = -35.5808236384767 | etot = -26.5196167879587 -379000 ekin = 3.52386111576647 | erot = 5.97567004606738 | epot = -35.6532146067625 | etot = -26.1536834449286 -380000 ekin = 3.32387900413189 | erot = 6.59135162244889 | epot = -35.7551331169142 | etot = -25.8399024903334 -381000 ekin = 3.31695717077463 | erot = 6.10983514346576 | epot = -35.8815158952862 | etot = -26.4547235810458 -382000 ekin = 3.19546651526133 | erot = 6.36489840256999 | epot = -35.9926058393689 | etot = -26.4322409215376 -383000 ekin = 3.24368169764623 | erot = 6.33114976953635 | epot = -36.0664601033037 | etot = -26.4916286361211 -384000 ekin = 3.20726412806439 | erot = 6.19392941274155 | epot = -36.13258109202 | etot = -26.7313875512141 -385000 ekin = 3.23885859839814 | erot = 6.31552666314694 | epot = -36.1503271354803 | etot = -26.5959418739352 -386000 ekin = 3.16874411708083 | erot = 5.94413881699879 | epot = -36.1310192334958 | etot = -27.0181362994162 -387000 ekin = 3.1549970524927 | erot = 5.48308596050834 | epot = -36.0714221491829 | etot = -27.4333391361819 -388000 ekin = 3.24907989403076 | erot = 5.58200944567837 | epot = -35.9925882356966 | etot = -27.1614988959874 -389000 ekin = 3.39871525437769 | erot = 5.14342534967113 | epot = -35.9262739307719 | etot = -27.384133326723 -390000 ekin = 3.53157771561222 | erot = 5.0660110699086 | epot = -35.908983793516 | etot = -27.3113950079952 -391000 ekin = 3.64602168736988 | erot = 4.88661504875141 | epot = -35.885482230409 | etot = -27.3528454942877 -392000 ekin = 3.79325143536366 | erot = 5.07292816992986 | epot = -35.8524207546015 | etot = -26.986241149308 -393000 ekin = 3.89148460233114 | erot = 5.02930522203665 | epot = -35.795122258631 | etot = -26.8743324342632 -394000 ekin = 3.96458882833181 | erot = 4.47630346760488 | epot = -35.7247928997471 | etot = -27.2839006038104 -395000 ekin = 4.03856036181308 | erot = 4.53784941780792 | epot = -35.6586367417738 | etot = -27.0822269621528 -396000 ekin = 3.99683646706711 | erot = 4.49727898211262 | epot = -35.5718421340357 | etot = -27.077726684856 -397000 ekin = 4.03872005304138 | erot = 4.03153022392527 | epot = -35.5101946272741 | etot = -27.4399443503075 -398000 ekin = 4.01516330520003 | erot = 4.23226303701241 | epot = -35.4578715559685 | etot = -27.2104452137561 -399000 ekin = 4.01922616565289 | erot = 3.71642260619024 | epot = -35.3548490578807 | etot = -27.6192002860376 -400000 ekin = 4.17225085372102 | erot = 4.04093039429602 | epot = -35.2265510847563 | etot = -27.0133698367392 -401000 ekin = 4.1531499643259 | erot = 3.64804961209453 | epot = -35.0943512868027 | etot = -27.2931517103823 -402000 ekin = 4.20245298417996 | erot = 3.70137380667448 | epot = -34.9745627237163 | etot = -27.0707359328619 -403000 ekin = 4.34132456228991 | erot = 3.62891618665791 | epot = -34.8718657472304 | etot = -26.9016249982826 -404000 ekin = 4.42465890243367 | erot = 3.38938035287143 | epot = -34.7967250831428 | etot = -26.9826858278377 -405000 ekin = 4.60663041953486 | erot = 3.44054758174463 | epot = -34.7925257887161 | etot = -26.7453477874366 -406000 ekin = 4.73346375173126 | erot = 3.27915256113194 | epot = -34.8343083282573 | etot = -26.8216920153941 -407000 ekin = 4.82559135473415 | erot = 3.35253133282322 | epot = -34.9059066553788 | etot = -26.7277839678214 -408000 ekin = 4.89298564336964 | erot = 3.47339817729183 | epot = -34.9848536782083 | etot = -26.6184698575468 -409000 ekin = 4.94069048180851 | erot = 3.76649967413607 | epot = -35.0728065521172 | etot = -26.3656163961726 -410000 ekin = 5.0837627829781 | erot = 3.48855890171053 | epot = -35.187607935011 | etot = -26.6152862503224 -411000 ekin = 5.10492342399056 | erot = 3.39152717909369 | epot = -35.2939784996981 | etot = -26.7975278966138 -412000 ekin = 5.2111592148929 | erot = 3.62435455589215 | epot = -35.3853247581651 | etot = -26.54981098738 -413000 ekin = 5.25687541732572 | erot = 3.76308251202569 | epot = -35.4593584594661 | etot = -26.4394005301146 -414000 ekin = 5.1324847249699 | erot = 3.31025282824723 | epot = -35.5393093363061 | etot = -27.0965717830889 -415000 ekin = 5.09217261574528 | erot = 3.59401320391361 | epot = -35.6051617924017 | etot = -26.9189759727428 -416000 ekin = 5.04807348985225 | erot = 3.48392073248423 | epot = -35.6748296719198 | etot = -27.1428354495833 -417000 ekin = 4.99138526936748 | erot = 3.46255923404135 | epot = -35.7531502554471 | etot = -27.2992057520383 -418000 ekin = 5.08999508315138 | erot = 3.44390708246943 | epot = -35.8333696081094 | etot = -27.2994674424886 -419000 ekin = 5.21842750435985 | erot = 3.38325168590963 | epot = -35.8593643490784 | etot = -27.2576851588089 -420000 ekin = 5.28947719533168 | erot = 3.50797044377656 | epot = -35.8848039905133 | etot = -27.0873563514051 -421000 ekin = 5.35268927232197 | erot = 3.36603650801233 | epot = -35.8749221051677 | etot = -27.1561963248334 -422000 ekin = 5.23695191026875 | erot = 3.5384192070691 | epot = -35.889640869454 | etot = -27.1142697521161 -423000 ekin = 5.09577504756812 | erot = 3.67923583037239 | epot = -35.9137595336543 | etot = -27.1387486557138 -424000 ekin = 5.01335188113047 | erot = 3.70110718137013 | epot = -35.9185617531989 | etot = -27.2041026906983 -425000 ekin = 5.05206155589306 | erot = 3.57652002072429 | epot = -35.9081181462489 | etot = -27.2795365696316 -426000 ekin = 4.96532396129214 | erot = 3.38938274590534 | epot = -35.8769982527922 | etot = -27.5222915455948 -427000 ekin = 4.77195218714309 | erot = 3.50252627514185 | epot = -35.7935414010628 | etot = -27.5190629387779 -428000 ekin = 4.81068646615448 | erot = 3.51825958765431 | epot = -35.6664317412178 | etot = -27.337485687409 -429000 ekin = 4.73870321335492 | erot = 3.84986931063852 | epot = -35.48737645591 | etot = -26.8988039319166 -430000 ekin = 4.60213714825158 | erot = 3.45284870606443 | epot = -35.3073410925574 | etot = -27.2523552382414 -431000 ekin = 4.57358006593925 | erot = 3.25422348182535 | epot = -35.1367594918962 | etot = -27.3089559441316 -432000 ekin = 4.5072400368044 | erot = 3.29998192315337 | epot = -35.0290425710883 | etot = -27.2218206111306 -433000 ekin = 4.30860495703181 | erot = 3.42741416873389 | epot = -34.9513402987262 | etot = -27.2153211729605 -434000 ekin = 4.18610269286835 | erot = 3.55059973000668 | epot = -34.9144648758603 | etot = -27.1777624529852 -435000 ekin = 4.12003359590273 | erot = 3.78033374370969 | epot = -34.8780591099565 | etot = -26.9776917703441 -436000 ekin = 3.97313974106111 | erot = 4.05117020636312 | epot = -34.8427841720093 | etot = -26.8184742245851 -437000 ekin = 3.88596008320741 | erot = 4.32902730056047 | epot = -34.8121331683379 | etot = -26.59714578457 -438000 ekin = 4.0300322104638 | erot = 4.35508047283467 | epot = -34.7917492531093 | etot = -26.4066365698108 -439000 ekin = 4.04655148511089 | erot = 4.17322604141044 | epot = -34.7786348227552 | etot = -26.5588572962338 -440000 ekin = 4.02801522674428 | erot = 4.13470601724877 | epot = -34.783993085415 | etot = -26.621271841422 -441000 ekin = 3.9407814794189 | erot = 4.22144190117305 | epot = -34.8185771480924 | etot = -26.6563537675004 -442000 ekin = 3.97730990695624 | erot = 4.24233406975314 | epot = -34.8718962191131 | etot = -26.6522522424037 -443000 ekin = 3.98508138243203 | erot = 4.16122580291752 | epot = -34.9266782585657 | etot = -26.7803710732162 -444000 ekin = 4.00042709081881 | erot = 4.50741850480051 | epot = -34.9630696153483 | etot = -26.455224019729 -445000 ekin = 4.02620459576009 | erot = 4.64580325300967 | epot = -34.9893039643633 | etot = -26.3172961155935 -446000 ekin = 4.01454608720561 | erot = 4.89747165518573 | epot = -34.9969089036747 | etot = -26.0848911612834 -447000 ekin = 3.9634269487331 | erot = 4.85867800390581 | epot = -34.9830933662453 | etot = -26.1609884136064 -448000 ekin = 3.74592315828131 | erot = 5.17578433357899 | epot = -34.9638816619607 | etot = -26.0421741701004 -449000 ekin = 3.73316291077397 | erot = 5.18498661281911 | epot = -34.928043894125 | etot = -26.0098943705319 -450000 ekin = 3.85313039093471 | erot = 4.86926583888851 | epot = -34.871696979835 | etot = -26.1493007500118 -451000 ekin = 4.0635928053116 | erot = 4.99817049859077 | epot = -34.8377147695102 | etot = -25.7759514656078 -452000 ekin = 4.12215980217323 | erot = 4.58488292412152 | epot = -34.8398353293668 | etot = -26.132792603072 -453000 ekin = 4.16332842884585 | erot = 4.32671008371169 | epot = -34.8570499988891 | etot = -26.3670114863315 -454000 ekin = 4.11754892618458 | erot = 4.47415692336241 | epot = -34.8913194738516 | etot = -26.2996136243046 -455000 ekin = 4.22185774995392 | erot = 4.65517828169302 | epot = -34.9334347985056 | etot = -26.0563987668587 -456000 ekin = 4.30177202276186 | erot = 4.77747798616555 | epot = -35.0188770940117 | etot = -25.9396270850843 -457000 ekin = 4.26451460758692 | erot = 4.69009499467403 | epot = -35.1021143238335 | etot = -26.1475047215725 -458000 ekin = 4.31289289804826 | erot = 4.48148846421096 | epot = -35.1135359976452 | etot = -26.319154635386 -459000 ekin = 4.40924309472913 | erot = 4.70052929057904 | epot = -35.3709113999322 | etot = -26.261139014624 -460000 ekin = 4.47691183250362 | erot = 4.50574141189091 | epot = -35.566195356935 | etot = -26.5835421125405 -461000 ekin = 4.43873436995047 | erot = 4.99077626254052 | epot = -35.6310455171601 | etot = -26.2015348846691 -462000 ekin = 4.38932525316334 | erot = 4.94989100042744 | epot = -35.7174404682251 | etot = -26.3782242146343 -463000 ekin = 4.36115268480756 | erot = 5.66229263914062 | epot = -35.7828736923833 | etot = -25.7594283684351 -464000 ekin = 4.32411863133059 | erot = 5.21874712373015 | epot = -35.831817418358 | etot = -26.2889516632972 -465000 ekin = 4.25283049437785 | erot = 4.89311928407883 | epot = -35.8307748329822 | etot = -26.6848250545255 -466000 ekin = 3.97961054012127 | erot = 4.30523919521546 | epot = -35.8019205162795 | etot = -27.5170707809428 -467000 ekin = 3.96957942645049 | erot = 4.02414635207156 | epot = -35.7935881476328 | etot = -27.7998623691107 -468000 ekin = 3.81067149059023 | erot = 3.91311573890038 | epot = -35.8192046044613 | etot = -28.0954173749707 -469000 ekin = 3.82956653035844 | erot = 3.76358708523021 | epot = -35.8554657317423 | etot = -28.2623121161536 -470000 ekin = 3.84315155222981 | erot = 3.46319185355953 | epot = -35.9283028420635 | etot = -28.6219594362741 -471000 ekin = 3.84189885920186 | erot = 3.51787257644774 | epot = -36.0370536568174 | etot = -28.6772822211678 -472000 ekin = 3.86861114122289 | erot = 3.36458500068021 | epot = -36.136832298983 | etot = -28.9036361570799 -473000 ekin = 3.73700168734163 | erot = 3.58329228877658 | epot = -36.2233655143198 | etot = -28.9030715382016 -474000 ekin = 3.82928273613466 | erot = 3.70070391401449 | epot = -36.2919855352817 | etot = -28.7619988851326 -475000 ekin = 3.89544030959981 | erot = 3.76401640046676 | epot = -36.368430738898 | etot = -28.7089740288314 -476000 ekin = 4.08932767113311 | erot = 3.7090790175484 | epot = -36.4684310716285 | etot = -28.670024382947 -477000 ekin = 4.15334136664067 | erot = 3.70899967496142 | epot = -36.5311600367317 | etot = -28.6688189951296 -478000 ekin = 4.07512882728801 | erot = 3.80913887771278 | epot = -36.5715417700018 | etot = -28.687274065001 -479000 ekin = 3.96184225144662 | erot = 3.67584263229307 | epot = -36.6049454628497 | etot = -28.96726057911 -480000 ekin = 3.86072911979592 | erot = 3.85211085064263 | epot = -36.6106292252495 | etot = -28.897789254811 -481000 ekin = 3.78563823255482 | erot = 4.02431409923187 | epot = -36.604468258428 | etot = -28.7945159266413 -482000 ekin = 3.81986353724767 | erot = 3.94457553240232 | epot = -36.555624249585 | etot = -28.791185179935 -483000 ekin = 3.91937069686989 | erot = 3.97985471481289 | epot = -36.4953515335722 | etot = -28.5961261218894 -484000 ekin = 3.90565472316258 | erot = 3.68508276016124 | epot = -36.4265142327187 | etot = -28.8357767493949 -485000 ekin = 3.97067640669119 | erot = 3.52818833629898 | epot = -36.3385351029671 | etot = -28.8396703599769 -486000 ekin = 4.08924338068637 | erot = 3.45150371793016 | epot = -36.2407040808275 | etot = -28.699956982211 -487000 ekin = 4.0776172953027 | erot = 3.69577064303949 | epot = -36.1174543397059 | etot = -28.3440664013637 -488000 ekin = 3.98120330041654 | erot = 4.01179749212316 | epot = -35.9662140009108 | etot = -27.9732132083711 -489000 ekin = 3.94304108511277 | erot = 4.09948585344473 | epot = -35.8365811443669 | etot = -27.7940542058094 -490000 ekin = 3.98200750178095 | erot = 4.1933065556559 | epot = -35.7436522395692 | etot = -27.5683381821323 -491000 ekin = 4.04453601319225 | erot = 4.06864604679556 | epot = -35.6813038605047 | etot = -27.5681218005169 -492000 ekin = 4.10478194610714 | erot = 4.27931273272371 | epot = -35.6201850620968 | etot = -27.2360903832659 -493000 ekin = 4.14218811078641 | erot = 4.30328516242947 | epot = -35.552932172172 | etot = -27.1074588989561 -494000 ekin = 4.15483197917405 | erot = 4.22087230768693 | epot = -35.5007035923698 | etot = -27.1249993055088 -495000 ekin = 4.26671892357318 | erot = 4.21745137304138 | epot = -35.4450128389798 | etot = -26.9608425423653 -496000 ekin = 4.42373869014847 | erot = 3.65535322096903 | epot = -35.3933064942827 | etot = -27.3142145831652 -497000 ekin = 4.57363309591063 | erot = 3.63766344362447 | epot = -35.3630685420949 | etot = -27.1517720025598 -498000 ekin = 4.7241733979428 | erot = 3.40665904233516 | epot = -35.3570714026385 | etot = -27.2262389623605 -499000 ekin = 4.76806375994875 | erot = 3.58204839805272 | epot = -35.3646341268585 | etot = -27.014521968857 -500000 ekin = 4.86803273232483 | erot = 3.40069391727023 | epot = -35.4199817543268 | etot = -27.1512551047318 -501000 ekin = 4.96743307602627 | erot = 3.46724128896305 | epot = -35.4970649677118 | etot = -27.0623906027225 -502000 ekin = 4.91929166862615 | erot = 3.57165212036678 | epot = -35.5889625489512 | etot = -27.0980187599583 -503000 ekin = 4.90703913138678 | erot = 3.86458875313933 | epot = -35.6771862828227 | etot = -26.9055583982966 -504000 ekin = 5.1370533506199 | erot = 3.5369546296831 | epot = -35.7347477259461 | etot = -27.0607397456431 -505000 ekin = 5.23249143944225 | erot = 3.46343104093314 | epot = -35.7820571844966 | etot = -27.0861347041212 -506000 ekin = 5.11675278315717 | erot = 3.7206718650993 | epot = -35.8198968197658 | etot = -26.9824721715093 -507000 ekin = 5.1899390138749 | erot = 4.15215085847695 | epot = -35.8269271672396 | etot = -26.4848372948877 -508000 ekin = 4.9859787822663 | erot = 4.11598571893968 | epot = -35.7826195676286 | etot = -26.6806550664226 -509000 ekin = 4.8941242567771 | erot = 4.30807642739895 | epot = -35.6890852058564 | etot = -26.4868845216804 -510000 ekin = 4.89504815269032 | erot = 4.46013837584195 | epot = -35.5893215666418 | etot = -26.2341350381096 -511000 ekin = 4.85835750083421 | erot = 4.41721118692693 | epot = -35.4748886415727 | etot = -26.1993199538116 -512000 ekin = 4.85632567302005 | erot = 4.58501467870099 | epot = -35.3170557845382 | etot = -25.8757154328171 -513000 ekin = 4.79088228903437 | erot = 4.4189824922301 | epot = -35.1398620511889 | etot = -25.9299972699244 -514000 ekin = 4.84082723167344 | erot = 4.10048582144436 | epot = -34.952894027941 | etot = -26.0115809748232 -515000 ekin = 4.66396867258937 | erot = 3.7079532547263 | epot = -34.8081323279133 | etot = -26.4362104005976 -516000 ekin = 4.4520372226043 | erot = 3.7424161749218 | epot = -34.7399422586774 | etot = -26.5454888611513 -517000 ekin = 4.39320763550332 | erot = 3.61293763489243 | epot = -34.7115969229745 | etot = -26.7054516525788 -518000 ekin = 4.3351626742312 | erot = 3.46685163663689 | epot = -34.7205591716219 | etot = -26.9185448607538 -519000 ekin = 4.32678001120832 | erot = 3.8333130859946 | epot = -34.7543932584755 | etot = -26.5943001612725 -520000 ekin = 4.16017569753314 | erot = 3.99442103376417 | epot = -34.7797387277815 | etot = -26.6251419964842 -521000 ekin = 4.01091284601602 | erot = 4.71227661622732 | epot = -34.8119764016188 | etot = -26.0887869393754 -522000 ekin = 3.9255586814989 | erot = 4.67306017627962 | epot = -34.8638412525408 | etot = -26.2652223947623 -523000 ekin = 4.10629342994203 | erot = 4.236908212199 | epot = -34.9392637364661 | etot = -26.5960620943251 -524000 ekin = 4.16964406138591 | erot = 4.51539305326744 | epot = -35.0302476439308 | etot = -26.3452105292774 -525000 ekin = 4.14574067413465 | erot = 4.59255192964589 | epot = -35.1665459803983 | etot = -26.4282533766178 -526000 ekin = 4.296358047754 | erot = 5.381812036993 | epot = -35.3702076593238 | etot = -25.6920375745768 -527000 ekin = 4.43341423246361 | erot = 5.4208701656542 | epot = -35.5881352754177 | etot = -25.7338508772999 -528000 ekin = 4.65221997264072 | erot = 5.64432261927517 | epot = -35.7907306535609 | etot = -25.494188061645 -529000 ekin = 4.75833001518924 | erot = 6.22279494556947 | epot = -35.9649272181716 | etot = -24.9838022574129 -530000 ekin = 4.85254900576415 | erot = 6.26630645813046 | epot = -36.1175112827238 | etot = -24.9986558188292 -531000 ekin = 4.88314038497982 | erot = 6.22256761998238 | epot = -36.2218727030894 | etot = -25.1161646981272 -532000 ekin = 4.89429192132463 | erot = 6.19376619305432 | epot = -36.2791850407375 | etot = -25.1911269263585 -533000 ekin = 4.98074956905521 | erot = 6.71246035574362 | epot = -36.2873072492241 | etot = -24.5940973244253 -534000 ekin = 5.05914514163862 | erot = 6.72049132345808 | epot = -36.2541186702089 | etot = -24.4744822051122 -535000 ekin = 4.98307281629264 | erot = 6.60876507020625 | epot = -36.1722591997817 | etot = -24.5804213132828 -536000 ekin = 4.92092214615494 | erot = 6.71824597922688 | epot = -36.0492643890656 | etot = -24.4100962636838 -537000 ekin = 4.73594122849286 | erot = 6.46069540815352 | epot = -35.9116294607651 | etot = -24.7149928241187 -538000 ekin = 4.79280389212849 | erot = 6.10794151385203 | epot = -35.7423046160126 | etot = -24.8415592100321 -539000 ekin = 4.77579753855575 | erot = 5.97217188520334 | epot = -35.5336009816514 | etot = -24.7856315578923 -540000 ekin = 4.5934335322059 | erot = 6.0288231594335 | epot = -35.2969540919917 | etot = -24.6746974003523 -541000 ekin = 4.56261508857232 | erot = 5.60884609986387 | epot = -35.074241498478 | etot = -24.9027803100418 -542000 ekin = 4.4230407907828 | erot = 5.24180126466482 | epot = -34.8728664426871 | etot = -25.2080243872395 -543000 ekin = 4.31458565966237 | erot = 5.3064811880571 | epot = -34.6809264080031 | etot = -25.0598595602836 -544000 ekin = 4.16990383767255 | erot = 5.09480741715239 | epot = -34.5077033118771 | etot = -25.2429920570521 -545000 ekin = 4.03506404145806 | erot = 4.95913193735205 | epot = -34.3738505570893 | etot = -25.3796545782792 -546000 ekin = 4.05283758597002 | erot = 4.62357416672456 | epot = -34.2732549004477 | etot = -25.5968431477531 -547000 ekin = 3.91892476341072 | erot = 4.42471065792704 | epot = -34.1888485564159 | etot = -25.8452131350781 -548000 ekin = 3.85923648383023 | erot = 4.18493881932583 | epot = -34.1251823218203 | etot = -26.0810070186642 -549000 ekin = 3.89277095561291 | erot = 4.20183962759824 | epot = -34.0968256559695 | etot = -26.0022150727584 -550000 ekin = 3.88489313663741 | erot = 4.0698735084027 | epot = -34.083498992554 | etot = -26.1287323475139 -551000 ekin = 3.87639970039824 | erot = 4.25043058335786 | epot = -34.0931086790785 | etot = -25.9662783953224 -552000 ekin = 3.88627319211738 | erot = 4.0010203354773 | epot = -34.163860291438 | etot = -26.2765667638433 -553000 ekin = 4.05569156373835 | erot = 3.56403629580258 | epot = -34.2474834864243 | etot = -26.6277556268834 -554000 ekin = 4.25626838001505 | erot = 3.70804766862573 | epot = -34.2954308218042 | etot = -26.3311147731634 -555000 ekin = 4.26487407035246 | erot = 3.78496110408411 | epot = -34.3412268896546 | etot = -26.291391715218 -556000 ekin = 4.24622902964942 | erot = 4.03454820388574 | epot = -34.3344093396383 | etot = -26.0536321061031 -557000 ekin = 4.0731966983783 | erot = 3.86372668854402 | epot = -34.2640157691765 | etot = -26.3270923822542 -558000 ekin = 3.9948930644697 | erot = 3.82027814531928 | epot = -34.1455461859523 | etot = -26.3303749761633 -559000 ekin = 4.00179663426005 | erot = 3.82651776959161 | epot = -33.9924674804782 | etot = -26.1641530766265 -560000 ekin = 3.90938418270034 | erot = 3.49539199637402 | epot = -33.8018928207131 | etot = -26.3971166416387 -561000 ekin = 3.70375196060258 | erot = 3.38165869548275 | epot = -33.615733164291 | etot = -26.5303225082057 -562000 ekin = 3.64392595608231 | erot = 3.67997084627181 | epot = -33.4612560313007 | etot = -26.1373592289466 -563000 ekin = 3.59769761679705 | erot = 3.74125845764523 | epot = -33.3480734777517 | etot = -26.0091174033094 -564000 ekin = 3.58725325354742 | erot = 3.35524020938125 | epot = -33.267517196837 | etot = -26.3250237339083 -565000 ekin = 3.63835964444106 | erot = 3.77402574563878 | epot = -33.240901552366 | etot = -25.8285161622862 -566000 ekin = 3.64384501808566 | erot = 3.77515123487333 | epot = -33.2503593116368 | etot = -25.8313630586779 -567000 ekin = 3.63214417671457 | erot = 3.86854489788161 | epot = -33.2603190278794 | etot = -25.7596299532833 -568000 ekin = 3.76759211619052 | erot = 3.9732101485638 | epot = -33.2947231384409 | etot = -25.5539208736866 -569000 ekin = 3.75607920629751 | erot = 3.91893504114413 | epot = -33.3766443391901 | etot = -25.7016300917484 -570000 ekin = 3.88570178164854 | erot = 3.8701337006161 | epot = -33.4676246266793 | etot = -25.7117891444146 -571000 ekin = 3.91109063039706 | erot = 4.38873366379694 | epot = -33.5301619269313 | etot = -25.2303376327373 -572000 ekin = 3.9135736753704 | erot = 4.54669425634133 | epot = -33.5613071721044 | etot = -25.1010392403927 -573000 ekin = 4.00256460246037 | erot = 4.69928602914644 | epot = -33.547965409059 | etot = -24.8461147774522 -574000 ekin = 4.04557469411573 | erot = 4.85104808888591 | epot = -33.4823141367226 | etot = -24.5856913537209 -575000 ekin = 4.01990448331334 | erot = 4.48360936846642 | epot = -33.4090682352895 | etot = -24.9055543835097 -576000 ekin = 3.8077042063495 | erot = 4.4090298473991 | epot = -33.3559765416156 | etot = -25.139242487867 -577000 ekin = 3.65176770723656 | erot = 4.69770290650885 | epot = -33.3414847753624 | etot = -24.992014161617 -578000 ekin = 3.65416507269697 | erot = 5.09984939028917 | epot = -33.3628873386868 | etot = -24.6088728757007 -579000 ekin = 3.65457514215401 | erot = 4.83085466504536 | epot = -33.4229058723706 | etot = -24.9374760651712 -580000 ekin = 3.61022362260401 | erot = 5.21507039569716 | epot = -33.5257015423967 | etot = -24.7004075240955 -581000 ekin = 3.494914275922 | erot = 5.80898315058267 | epot = -33.6374701054948 | etot = -24.3335726789901 -582000 ekin = 3.45150652331189 | erot = 5.20797294729429 | epot = -33.7413132898266 | etot = -25.0818338192204 -583000 ekin = 3.43883253778127 | erot = 4.99240818298312 | epot = -33.7992206024418 | etot = -25.3679798816774 -584000 ekin = 3.41950743993982 | erot = 5.30429667829813 | epot = -33.8273198616872 | etot = -25.1035157434492 -585000 ekin = 3.52988736379251 | erot = 5.26888625710182 | epot = -33.8562169326841 | etot = -25.0574433117897 -586000 ekin = 3.54522421505632 | erot = 5.15182886320336 | epot = -33.8748034063857 | etot = -25.177750328126 -587000 ekin = 3.64975640444305 | erot = 4.43116878398965 | epot = -33.8790223191809 | etot = -25.7980971307482 -588000 ekin = 3.85787406303013 | erot = 4.33848995606292 | epot = -33.9012642894901 | etot = -25.704900270397 -589000 ekin = 3.94871508842027 | erot = 4.36958758855398 | epot = -33.9512157067312 | etot = -25.632913029757 -590000 ekin = 4.04576150007614 | erot = 4.34777620153041 | epot = -33.9849374243125 | etot = -25.5913997227059 -591000 ekin = 4.13483818439864 | erot = 4.2847530812366 | epot = -33.997537224377 | etot = -25.5779459587418 -592000 ekin = 4.25566804148588 | erot = 4.00241438742632 | epot = -33.9905173022463 | etot = -25.7324348733341 -593000 ekin = 4.26695504286498 | erot = 3.75133860519142 | epot = -33.9824243028368 | etot = -25.9641306547804 -594000 ekin = 4.24513038558001 | erot = 3.88826331815687 | epot = -33.9597952629285 | etot = -25.8264015591916 -595000 ekin = 4.33307108334578 | erot = 3.92609577318101 | epot = -33.9197199407769 | etot = -25.6605530842501 -596000 ekin = 4.23611726585083 | erot = 3.89070717461436 | epot = -33.8740124837555 | etot = -25.7471880432903 -597000 ekin = 4.40233879096545 | erot = 3.99738130824423 | epot = -33.8902431987863 | etot = -25.4905230995766 -598000 ekin = 4.23795477390283 | erot = 4.04526003587962 | epot = -33.9155939268415 | etot = -25.632379117059 -599000 ekin = 4.13745802988963 | erot = 3.88641709707891 | epot = -33.9296772436184 | etot = -25.9058021166499 -600000 ekin = 4.21239990479373 | erot = 3.82373814742806 | epot = -33.9651236246002 | etot = -25.9289855723784 -601000 ekin = 4.31969973340156 | erot = 3.98399943561206 | epot = -34.0172721411617 | etot = -25.7135729721481 -602000 ekin = 4.27803621196591 | erot = 4.02063732656592 | epot = -34.1006984229854 | etot = -25.8020248844535 -603000 ekin = 4.31016670434105 | erot = 4.06109056998793 | epot = -34.2290225355025 | etot = -25.8577652611735 -604000 ekin = 4.35436231281015 | erot = 4.27081433433638 | epot = -34.3693989473761 | etot = -25.7442223002295 -605000 ekin = 4.29263786573535 | erot = 4.35816455016065 | epot = -34.5293522620236 | etot = -25.8785498461276 -606000 ekin = 4.23493766333219 | erot = 4.45889694601915 | epot = -34.6959569640143 | etot = -26.002122354663 -607000 ekin = 4.21589668454704 | erot = 4.35851580050846 | epot = -34.8643734064671 | etot = -26.2899609214116 -608000 ekin = 4.31617609118148 | erot = 4.37118434041818 | epot = -35.0106665625387 | etot = -26.323306130939 -609000 ekin = 4.40054829762706 | erot = 4.09556922746415 | epot = -35.1090427558584 | etot = -26.6129252307672 -610000 ekin = 4.38360179734749 | erot = 4.43080811091103 | epot = -35.1590130940805 | etot = -26.344603185822 -611000 ekin = 4.30911071720803 | erot = 4.66858603342419 | epot = -35.199774136202 | etot = -26.2220773855698 -612000 ekin = 4.38115044343898 | erot = 4.62952065066672 | epot = -35.2189008927589 | etot = -26.2082297986532 -613000 ekin = 4.49640333428286 | erot = 4.73033949191667 | epot = -35.2311946320123 | etot = -26.0044518058127 -614000 ekin = 4.42698019674728 | erot = 4.54387450238911 | epot = -35.2270245654641 | etot = -26.2561698663278 -615000 ekin = 4.3629388204899 | erot = 4.65167437175519 | epot = -35.2500098144353 | etot = -26.2353966221903 -616000 ekin = 4.25552094369014 | erot = 3.96773357990598 | epot = -35.2626465654004 | etot = -27.0393920418043 -617000 ekin = 4.02844203107081 | erot = 3.93306028038353 | epot = -35.3085438772357 | etot = -27.3470415657814 -618000 ekin = 3.91410624199523 | erot = 3.99915504239056 | epot = -35.3773572154983 | etot = -27.4640959311125 -619000 ekin = 3.9294433404095 | erot = 3.65858234543169 | epot = -35.4549579850513 | etot = -27.8669322992101 -620000 ekin = 3.94632769198393 | erot = 4.05357915876527 | epot = -35.5452298743849 | etot = -27.5453230236357 -621000 ekin = 4.00876452457071 | erot = 4.18557952361359 | epot = -35.6568787558286 | etot = -27.4625347076443 -622000 ekin = 3.97770547832547 | erot = 4.20428409244749 | epot = -35.7853832130651 | etot = -27.6033936422921 -623000 ekin = 3.87623409179537 | erot = 4.44200976918119 | epot = -35.9345595163542 | etot = -27.6163156553776 -624000 ekin = 3.81461749379546 | erot = 4.73413928443235 | epot = -36.0610458736418 | etot = -27.512289095414 -625000 ekin = 3.89702417514946 | erot = 4.5196799549034 | epot = -36.1593702506668 | etot = -27.7426661206139 -626000 ekin = 4.0528518195111 | erot = 5.12209714551147 | epot = -36.237370947802 | etot = -27.0624219827794 -627000 ekin = 4.06919694856893 | erot = 5.16853241383708 | epot = -36.2459696084307 | etot = -27.0082402460247 -628000 ekin = 3.97574634490031 | erot = 5.15377915037523 | epot = -36.1860007276678 | etot = -27.0564752323922 -629000 ekin = 3.97847076093763 | erot = 4.98743417354921 | epot = -36.084160296335 | etot = -27.1182553618481 -630000 ekin = 3.82117049554653 | erot = 4.72915936447952 | epot = -35.9627884752431 | etot = -27.4124586152171 -631000 ekin = 3.8646114143111 | erot = 4.86154549635015 | epot = -35.8061457051951 | etot = -27.0799887945339 -632000 ekin = 3.74664734149751 | erot = 4.54810894057716 | epot = -35.6214135997292 | etot = -27.3266573176545 -633000 ekin = 3.70561564688156 | erot = 3.84492477779505 | epot = -35.4366028892496 | etot = -27.886062464573 -634000 ekin = 3.59215409071566 | erot = 3.93871515972519 | epot = -35.2896538627894 | etot = -27.7587846123485 -635000 ekin = 3.50545587494281 | erot = 4.06717110382225 | epot = -35.1730596180138 | etot = -27.6004326392487 -636000 ekin = 3.33094541502758 | erot = 4.07821458070319 | epot = -35.1077038533339 | etot = -27.6985438576031 -637000 ekin = 3.1450521799885 | erot = 4.05756077132578 | epot = -35.1055524080602 | etot = -27.9029394567459 -638000 ekin = 3.09050584392124 | erot = 4.40258652090801 | epot = -35.1570633539873 | etot = -27.6639709891581 -639000 ekin = 3.07687333216972 | erot = 4.16491810908533 | epot = -35.2467836386701 | etot = -28.0049921974151 -640000 ekin = 3.00973730804964 | erot = 4.26924181333289 | epot = -35.3354522376063 | etot = -28.0564731162238 -641000 ekin = 2.94445196408731 | erot = 4.64391413205011 | epot = -35.4644644387943 | etot = -27.8760983426569 -642000 ekin = 2.98442414954527 | erot = 4.99747556124224 | epot = -35.629005703419 | etot = -27.6471059926314 -643000 ekin = 3.20556469531983 | erot = 4.80255317913171 | epot = -35.7795885297912 | etot = -27.7714706553396 -644000 ekin = 3.27488214023669 | erot = 4.64957731616528 | epot = -35.9161733239232 | etot = -27.9917138675212 -645000 ekin = 3.41323831994906 | erot = 4.71321420527498 | epot = -36.0213663956136 | etot = -27.8949138703896 -646000 ekin = 3.56963422518063 | erot = 4.46391006184168 | epot = -36.0597764611991 | etot = -28.0262321741768 -647000 ekin = 3.65146108953654 | erot = 4.34882885781815 | epot = -36.0539738525772 | etot = -28.0536839052225 -648000 ekin = 3.80589253043734 | erot = 4.22505125234539 | epot = -35.9957895068619 | etot = -27.9648457240791 -649000 ekin = 4.01844415748726 | erot = 4.19109412255692 | epot = -35.918006133173 | etot = -27.7084678531288 -650000 ekin = 4.03810277748455 | erot = 3.86362623058827 | epot = -35.8260490160414 | etot = -27.9243200079685 -651000 ekin = 4.1420394457061 | erot = 3.56888807374624 | epot = -35.7087423281368 | etot = -27.9978148086844 -652000 ekin = 4.23250261214613 | erot = 3.18710224409333 | epot = -35.6367851174003 | etot = -28.2171802611608 -653000 ekin = 4.36352642925903 | erot = 3.20148998565931 | epot = -35.6464209942524 | etot = -28.0814045793341 -654000 ekin = 4.52792032439863 | erot = 3.02237039454649 | epot = -35.6995719521279 | etot = -28.1492812331828 -655000 ekin = 4.60546960877418 | erot = 2.96007185178607 | epot = -35.8223013228776 | etot = -28.2567598623174 -656000 ekin = 4.78956137675958 | erot = 3.38896158834532 | epot = -35.9826527468522 | etot = -27.8041297817474 -657000 ekin = 4.78481247088143 | erot = 3.67040934516362 | epot = -36.1522101931014 | etot = -27.6969883770563 -658000 ekin = 4.68735602442142 | erot = 4.10635530609203 | epot = -36.3122539915035 | etot = -27.5185426609901 -659000 ekin = 4.79643464434846 | erot = 4.31091667955153 | epot = -36.4198222001284 | etot = -27.3124708762284 -660000 ekin = 4.65613606555458 | erot = 4.00182169137101 | epot = -36.5017357753368 | etot = -27.8437780184112 -661000 ekin = 4.53939481189358 | erot = 4.39327864100421 | epot = -36.552237956014 | etot = -27.6195645031162 -662000 ekin = 4.62075189021939 | erot = 4.64171304234462 | epot = -36.545875274844 | etot = -27.28341034228 -663000 ekin = 4.60627251324175 | erot = 4.44191382325611 | epot = -36.5358428119652 | etot = -27.4876564754673 -664000 ekin = 4.5322487745738 | erot = 4.69535654969877 | epot = -36.5440045788996 | etot = -27.3163992546271 -665000 ekin = 4.33791904760918 | erot = 4.79511074251709 | epot = -36.5712979957051 | etot = -27.4382682055788 -666000 ekin = 4.01034004769755 | erot = 5.144756302773 | epot = -36.6275167021822 | etot = -27.4724203517116 -667000 ekin = 3.92791037721526 | erot = 5.1180589475915 | epot = -36.7022697315157 | etot = -27.656300406709 -668000 ekin = 3.69207242860475 | erot = 4.95115852091633 | epot = -36.77482844315 | etot = -28.1315974936289 -669000 ekin = 3.52850414694741 | erot = 5.30513713121027 | epot = -36.8468924103787 | etot = -28.013251132221 -670000 ekin = 3.43685158392318 | erot = 5.67353767341462 | epot = -36.8571678878536 | etot = -27.7467786305158 -671000 ekin = 3.37237891900108 | erot = 4.81383151363229 | epot = -36.789877261468 | etot = -28.6036668288346 -672000 ekin = 3.42142864489494 | erot = 4.47410705082113 | epot = -36.6509805759882 | etot = -28.7554448802721 -673000 ekin = 3.47620696197669 | erot = 4.5346881275349 | epot = -36.4695914666357 | etot = -28.4586963771241 -674000 ekin = 3.34015467342445 | erot = 4.56003540036683 | epot = -36.2728042739957 | etot = -28.3726142002044 -675000 ekin = 3.26558121431912 | erot = 4.75716318196968 | epot = -36.081244882487 | etot = -28.0585004861982 -676000 ekin = 3.30557173090105 | erot = 4.66626180335483 | epot = -35.8858133485329 | etot = -27.9139798142771 -677000 ekin = 3.38252137148696 | erot = 4.68979222844271 | epot = -35.7238379181649 | etot = -27.6515243182352 -678000 ekin = 3.33430766992679 | erot = 4.45636421682296 | epot = -35.5898515746292 | etot = -27.7991796878794 -679000 ekin = 3.26716522041086 | erot = 4.1364314169021 | epot = -35.5282160560392 | etot = -28.1246194187263 -680000 ekin = 3.22330491222295 | erot = 4.11355311991395 | epot = -35.5522418172891 | etot = -28.2153837851522 -681000 ekin = 3.27654998707864 | erot = 4.40088508884101 | epot = -35.6343431031162 | etot = -27.9569080271965 -682000 ekin = 3.38403402083093 | erot = 4.64957783602951 | epot = -35.7255960652544 | etot = -27.6919842083939 -683000 ekin = 3.58392532059595 | erot = 4.15499488835509 | epot = -35.8541956283799 | etot = -28.1152754194289 -684000 ekin = 3.63284008875844 | erot = 4.14497212696412 | epot = -36.0448350473468 | etot = -28.2670228316243 -685000 ekin = 3.75538152185827 | erot = 3.95609692494467 | epot = -36.2462524041805 | etot = -28.5347739573775 -686000 ekin = 3.91883145536903 | erot = 3.95298902028762 | epot = -36.4771155861876 | etot = -28.605295110531 -687000 ekin = 4.05299881159346 | erot = 4.06027810523509 | epot = -36.7169526369106 | etot = -28.6036757200821 -688000 ekin = 4.13599667613487 | erot = 4.10331489254492 | epot = -36.9524101670374 | etot = -28.7130985983576 -689000 ekin = 4.25987754434331 | erot = 4.14481492316617 | epot = -37.1900775910787 | etot = -28.7853851235692 -690000 ekin = 4.43074027682691 | erot = 4.04380513304471 | epot = -37.3931354089472 | etot = -28.9185899990756 -691000 ekin = 4.53821721573907 | erot = 3.8050334589901 | epot = -37.5576014163145 | etot = -29.2143507415853 -692000 ekin = 4.64150042779563 | erot = 3.59872997928139 | epot = -37.6895260553266 | etot = -29.4492956482496 -693000 ekin = 4.69075885893268 | erot = 3.47578918601684 | epot = -37.8114874122412 | etot = -29.6449393672917 -694000 ekin = 4.7382251866288 | erot = 3.84263750148522 | epot = -37.9027003996521 | etot = -29.3218377115381 -695000 ekin = 4.75494194628237 | erot = 3.78113333862439 | epot = -37.9681336831645 | etot = -29.4320583982578 -696000 ekin = 4.697866081995 | erot = 3.78526821175916 | epot = -38.0084908312995 | etot = -29.5253565375453 -697000 ekin = 4.69854328160722 | erot = 3.62432955932709 | epot = -38.0258612384494 | etot = -29.7029883975151 -698000 ekin = 4.71023285873083 | erot = 3.64111389234168 | epot = -38.0301547340748 | etot = -29.6788079830023 -699000 ekin = 4.56773244344101 | erot = 3.71983710702471 | epot = -38.0529467082179 | etot = -29.7653771577522 -700000 ekin = 4.43155866208815 | erot = 3.5335546196022 | epot = -38.068583492112 | etot = -30.1034702104217 -701000 ekin = 4.47548631411863 | erot = 3.38963138436185 | epot = -38.0500116139802 | etot = -30.1848939154997 -702000 ekin = 4.46550513017092 | erot = 3.66852889097233 | epot = -38.0164512923389 | etot = -29.8824172711957 -703000 ekin = 4.38742906998922 | erot = 3.97599599383663 | epot = -37.9817705180933 | etot = -29.6183454542675 -704000 ekin = 4.41020682713785 | erot = 3.83147838533244 | epot = -37.9674346241353 | etot = -29.725749411665 -705000 ekin = 4.39308990786526 | erot = 3.75664217186731 | epot = -37.9282520396859 | etot = -29.7785199599533 -706000 ekin = 4.43040906703226 | erot = 4.12756254176834 | epot = -37.8939279543814 | etot = -29.3359563455808 -707000 ekin = 4.51700671633719 | erot = 3.77573523129425 | epot = -37.8444471024425 | etot = -29.5517051548111 -708000 ekin = 4.49065124304644 | erot = 3.88552877103945 | epot = -37.7744800646496 | etot = -29.3983000505637 -709000 ekin = 4.41855498291582 | erot = 3.53582586052254 | epot = -37.6656825257606 | etot = -29.7113016823223 -710000 ekin = 4.40535258977441 | erot = 3.39649502688896 | epot = -37.546693994465 | etot = -29.7448463778016 -711000 ekin = 4.32709544005412 | erot = 3.54995473847997 | epot = -37.3866324258477 | etot = -29.5095822473136 -712000 ekin = 4.40620309391045 | erot = 3.7155744253842 | epot = -37.1793914331046 | etot = -29.05761391381 -713000 ekin = 4.39226105260381 | erot = 3.64956114520254 | epot = -36.9592491146155 | etot = -28.9174269168092 -714000 ekin = 4.3945904765123 | erot = 3.58799428596503 | epot = -36.7844109062829 | etot = -28.8018261438055 -715000 ekin = 4.41458674942753 | erot = 4.01850565037344 | epot = -36.5924446920391 | etot = -28.1593522922382 -716000 ekin = 4.33665938530876 | erot = 3.50452219695681 | epot = -36.4143425377369 | etot = -28.5731609554713 -717000 ekin = 4.18088462864216 | erot = 3.21190204009032 | epot = -36.2481677379304 | etot = -28.8553810691979 -718000 ekin = 4.03231025467992 | erot = 2.91104295996765 | epot = -36.1402693367145 | etot = -29.196916122067 -719000 ekin = 3.97260579411936 | erot = 3.29783620298701 | epot = -36.0849771003507 | etot = -28.8145351032443 -720000 ekin = 3.82567789821418 | erot = 3.46218504309359 | epot = -36.1068353452668 | etot = -28.818972403959 -721000 ekin = 3.83433718059127 | erot = 4.03084036947922 | epot = -36.1868958046435 | etot = -28.321718254573 -722000 ekin = 3.7130087276568 | erot = 3.84736896155859 | epot = -36.2838656104841 | etot = -28.7234879212687 -723000 ekin = 3.74703466957696 | erot = 3.71040850656983 | epot = -36.3812410760553 | etot = -28.9237978999085 -724000 ekin = 3.75607081603443 | erot = 4.02813532874788 | epot = -36.4992818358981 | etot = -28.7150756911158 -725000 ekin = 3.77808990085885 | erot = 4.20966764087265 | epot = -36.6263500488386 | etot = -28.6385925071071 -726000 ekin = 3.99703012102755 | erot = 3.67945861038478 | epot = -36.7651398392487 | etot = -29.0886511078363 -727000 ekin = 4.01741049095273 | erot = 3.72684228835856 | epot = -36.8887239674894 | etot = -29.1444711881781 -728000 ekin = 4.05655244457389 | erot = 3.64411335656528 | epot = -36.9831032192825 | etot = -29.2824374181433 -729000 ekin = 4.15914112670555 | erot = 3.22368867517415 | epot = -37.0758214193937 | etot = -29.692991617514 -730000 ekin = 4.27496625989352 | erot = 3.03434396509935 | epot = -37.1060663359384 | etot = -29.7967561109456 -731000 ekin = 4.35621946146742 | erot = 3.31453862248463 | epot = -37.0811379025023 | etot = -29.4103798185503 -732000 ekin = 4.31460322853858 | erot = 3.19560214587386 | epot = -37.0358028654693 | etot = -29.5255974910568 -733000 ekin = 4.2295226795695 | erot = 3.20037871937962 | epot = -36.9673423522061 | etot = -29.537440953257 -734000 ekin = 4.24709820971147 | erot = 3.10598269123683 | epot = -36.8800091287772 | etot = -29.5269282278289 -735000 ekin = 4.14981162925897 | erot = 3.12549638567468 | epot = -36.7838119752116 | etot = -29.508503960278 -736000 ekin = 4.20814181481824 | erot = 2.91522500178861 | epot = -36.7063833852233 | etot = -29.5830165686164 -737000 ekin = 4.01828120268193 | erot = 2.40495812578651 | epot = -36.6589611248533 | etot = -30.2357217963848 -738000 ekin = 4.01094036028549 | erot = 2.68632566149055 | epot = -36.6548343802808 | etot = -29.9575683585048 -739000 ekin = 4.14661584174142 | erot = 2.59506078530577 | epot = -36.6780631105738 | etot = -29.9363864835266 -740000 ekin = 4.08413039710925 | erot = 2.57365823993747 | epot = -36.7021237291546 | etot = -30.0443350921079 -741000 ekin = 4.10845660619181 | erot = 2.78416335535206 | epot = -36.7754492326706 | etot = -29.8828292711267 -742000 ekin = 4.09068760907163 | erot = 3.09866824560576 | epot = -36.8187451874485 | etot = -29.6293893327711 -743000 ekin = 3.96610963094402 | erot = 3.04878673776408 | epot = -36.8535622197241 | etot = -29.838665851016 -744000 ekin = 3.97087885402719 | erot = 3.04950786237685 | epot = -36.8512621314634 | etot = -29.8308754150594 -745000 ekin = 3.78295099566376 | erot = 3.09154774657146 | epot = -36.8410165021252 | etot = -29.96651775989 -746000 ekin = 3.88442560568396 | erot = 3.15773579416763 | epot = -36.8645704531019 | etot = -29.8224090532503 -747000 ekin = 3.94794600572092 | erot = 3.04363515896551 | epot = -36.9228275975776 | etot = -29.9312464328912 -748000 ekin = 3.94186404778235 | erot = 3.24130800398347 | epot = -37.0438118681966 | etot = -29.8606398164308 -749000 ekin = 3.93262026571516 | erot = 3.71710044171151 | epot = -37.210963278996 | etot = -29.5612425715694 -750000 ekin = 3.82713052636346 | erot = 4.02486049381691 | epot = -37.385471620714 | etot = -29.5334806005336 -751000 ekin = 4.02336237199802 | erot = 4.23099342037285 | epot = -37.5518597142007 | etot = -29.2975039218298 -752000 ekin = 4.06152925020837 | erot = 3.76231639564619 | epot = -37.6809132611595 | etot = -29.8570676153049 -753000 ekin = 4.07859449790949 | erot = 3.97018598947847 | epot = -37.7593004103674 | etot = -29.7105199229794 -754000 ekin = 4.26771269586214 | erot = 4.64006960442373 | epot = -37.8141557249888 | etot = -28.9063734247029 -755000 ekin = 4.26666906965093 | erot = 4.77784474773889 | epot = -37.8576299963078 | etot = -28.8131161789179 -756000 ekin = 4.2913114700946 | erot = 5.38525988164132 | epot = -37.8917845570772 | etot = -28.2152132053412 -757000 ekin = 4.35562563894453 | erot = 5.14819699923274 | epot = -37.8935376948375 | etot = -28.3897150566602 -758000 ekin = 4.22616249374932 | erot = 5.19713356473755 | epot = -37.890171313439 | etot = -28.4668752549521 -759000 ekin = 4.24184449956944 | erot = 5.16496183591484 | epot = -37.8881235068873 | etot = -28.481317171403 -760000 ekin = 4.23424644958301 | erot = 5.47628298706072 | epot = -37.9000330984149 | etot = -28.1895036617712 -761000 ekin = 4.26448749341469 | erot = 5.45907771030503 | epot = -37.9055730645743 | etot = -28.1820078608546 -762000 ekin = 4.22061932798692 | erot = 5.04369074313446 | epot = -37.9108772679031 | etot = -28.6465671967817 -763000 ekin = 4.09989014592102 | erot = 5.10778066514902 | epot = -37.9045250455542 | etot = -28.6968542344841 -764000 ekin = 4.18374834614763 | erot = 5.46818179899514 | epot = -37.8676566747109 | etot = -28.2157265295681 -765000 ekin = 4.08761418374972 | erot = 5.8085838804908 | epot = -37.8033181876409 | etot = -27.9071201234004 -766000 ekin = 4.0399954168056 | erot = 5.48136006660783 | epot = -37.7411893537017 | etot = -28.2198338702883 -767000 ekin = 4.01701285460552 | erot = 5.31665044278829 | epot = -37.6438611160235 | etot = -28.3101978186297 -768000 ekin = 3.97951625206149 | erot = 5.25792422549898 | epot = -37.5214426737382 | etot = -28.2840021961778 -769000 ekin = 3.9904400552595 | erot = 5.21175341266091 | epot = -37.3810973556055 | etot = -28.1789038876851 -770000 ekin = 3.99199742512277 | erot = 5.21810902470249 | epot = -37.1986211065242 | etot = -27.9885146566989 -771000 ekin = 3.82567851870305 | erot = 4.95130845103932 | epot = -36.9906650314374 | etot = -28.213678061695 -772000 ekin = 3.72123202682396 | erot = 4.74084322348116 | epot = -36.7445513213713 | etot = -28.2824760710662 -773000 ekin = 3.61186619870637 | erot = 4.48764169415196 | epot = -36.4404296879 | etot = -28.3409217950417 -774000 ekin = 3.5323856332149 | erot = 4.0851560641829 | epot = -36.1430482929722 | etot = -28.5255065955744 -775000 ekin = 3.61960121968643 | erot = 4.03007080844262 | epot = -35.8636424209038 | etot = -28.2139703927748 -776000 ekin = 3.50131397859944 | erot = 3.82783005287474 | epot = -35.5938202085534 | etot = -28.2646761770792 -777000 ekin = 3.4086720204846 | erot = 3.85221546935551 | epot = -35.4006619567329 | etot = -28.1397744668928 -778000 ekin = 3.45838031028943 | erot = 3.51853820068418 | epot = -35.2979750992092 | etot = -28.3210565882356 -779000 ekin = 3.42307480042057 | erot = 3.59321040457246 | epot = -35.2809430031764 | etot = -28.2646577981833 -780000 ekin = 3.42440692402825 | erot = 3.60521054559613 | epot = -35.3411249792481 | etot = -28.3115075096237 -781000 ekin = 3.46934151467246 | erot = 3.84731508491177 | epot = -35.4518670976751 | etot = -28.1352104980909 -782000 ekin = 3.5271040668097 | erot = 4.28376670942143 | epot = -35.595026056589 | etot = -27.7841552803579 -783000 ekin = 3.61729821661169 | erot = 4.75537078140916 | epot = -35.7562125383807 | etot = -27.3835435403599 -784000 ekin = 3.5836655359854 | erot = 4.1138012313496 | epot = -35.8708728516423 | etot = -28.1734060843073 -785000 ekin = 3.63226984987313 | erot = 4.14613629449608 | epot = -35.9549809353083 | etot = -28.1765747909391 -786000 ekin = 3.55353155352361 | erot = 3.96170523540214 | epot = -36.0104316125812 | etot = -28.4951948236555 -787000 ekin = 3.65679390509628 | erot = 4.13482060006033 | epot = -36.0644977241106 | etot = -28.272883218954 -788000 ekin = 3.86757699285448 | erot = 4.10779053552829 | epot = -36.0997261456416 | etot = -28.1243586172588 -789000 ekin = 3.93645468275084 | erot = 4.27766163431728 | epot = -36.1406694170053 | etot = -27.9265530999371 -790000 ekin = 3.99051031327637 | erot = 3.95340487784933 | epot = -36.2018617372706 | etot = -28.257946546145 -791000 ekin = 4.10452718423621 | erot = 3.99235351847229 | epot = -36.2624115283487 | etot = -28.1655308256402 -792000 ekin = 4.33302884516885 | erot = 3.8304429162738 | epot = -36.335701261074 | etot = -28.1722294996313 -793000 ekin = 4.59966330091451 | erot = 3.74212535974463 | epot = -36.4314410279318 | etot = -28.0896523672727 -794000 ekin = 4.70509453522008 | erot = 3.7325457155236 | epot = -36.5039677226926 | etot = -28.0663274719489 -795000 ekin = 4.8237350135353 | erot = 3.69936645898633 | epot = -36.5467302591204 | etot = -28.0236287865987 -796000 ekin = 5.02825099690258 | erot = 3.65845895224835 | epot = -36.5441938749373 | etot = -27.8574839257863 -797000 ekin = 4.98369350470464 | erot = 3.33483563015714 | epot = -36.5302539300605 | etot = -28.2117247951988 -798000 ekin = 5.04627515833455 | erot = 3.251844315584 | epot = -36.5269098314607 | etot = -28.2287903575422 -799000 ekin = 4.96165968599494 | erot = 3.39539196017299 | epot = -36.5580084896278 | etot = -28.2009568434598 -800000 ekin = 4.96087289523802 | erot = 3.54932033291718 | epot = -36.6052154994154 | etot = -28.0950222712602 -801000 ekin = 4.96148873220024 | erot = 3.39995120227887 | epot = -36.6619752973816 | etot = -28.3005353629025 -802000 ekin = 4.86744715226323 | erot = 3.35338258088299 | epot = -36.6942224647938 | etot = -28.4733927316476 -803000 ekin = 4.75056128639553 | erot = 3.25410486957708 | epot = -36.7045390401517 | etot = -28.6998728841791 -804000 ekin = 4.78109129200108 | erot = 3.0776597288298 | epot = -36.698526519421 | etot = -28.8397754985901 -805000 ekin = 4.82892493818665 | erot = 3.27499533781798 | epot = -36.6737874267413 | etot = -28.5698671507367 -806000 ekin = 4.74542372520114 | erot = 3.18323237798552 | epot = -36.6406513076392 | etot = -28.7119952044525 -807000 ekin = 4.64766139287985 | erot = 3.38424960796022 | epot = -36.6476730883982 | etot = -28.6157620875581 -808000 ekin = 4.45707835864346 | erot = 3.35175675914227 | epot = -36.7022500935515 | etot = -28.8934149757658 -809000 ekin = 4.32670887591497 | erot = 3.3204635551547 | epot = -36.7741824114222 | etot = -29.1270099803525 -810000 ekin = 4.19642960492062 | erot = 3.20396083815671 | epot = -36.8832195227742 | etot = -29.4828290796969 -811000 ekin = 4.18603442116872 | erot = 3.54097838794675 | epot = -37.0402774324897 | etot = -29.3132646233742 -812000 ekin = 4.3319099162396 | erot = 3.67977508148913 | epot = -37.2334955671967 | etot = -29.221810569468 -813000 ekin = 4.46701990899706 | erot = 3.84749046887719 | epot = -37.4770063129616 | etot = -29.1624959350873 -814000 ekin = 4.70593563863212 | erot = 4.02074050200669 | epot = -37.7739765579907 | etot = -29.0473004173519 -815000 ekin = 4.61635561952459 | erot = 4.30893882425418 | epot = -38.0622407069025 | etot = -29.1369462631237 -816000 ekin = 4.66419241223221 | erot = 4.43348416466983 | epot = -38.3533945439932 | etot = -29.2557179670912 -817000 ekin = 4.61492034782011 | erot = 4.8589683614048 | epot = -38.6054729848476 | etot = -29.1315842756226 -818000 ekin = 4.69361355558547 | erot = 4.57560992803662 | epot = -38.8141140205618 | etot = -29.5448905369397 -819000 ekin = 4.99561997491401 | erot = 4.59057590873866 | epot = -38.986131465386 | etot = -29.3999355817333 -820000 ekin = 5.14251771001076 | erot = 4.38257454602465 | epot = -39.1119793527868 | etot = -29.5868870967514 -821000 ekin = 5.21211790510897 | erot = 3.7649363964534 | epot = -39.1791873910089 | etot = -30.2021330894465 -822000 ekin = 5.2276374734314 | erot = 3.8199393472184 | epot = -39.2257832500633 | etot = -30.1782064294135 -823000 ekin = 5.20824824630017 | erot = 3.61818509207455 | epot = -39.2577442235125 | etot = -30.4313108851377 -824000 ekin = 5.29481176258827 | erot = 3.61607107182776 | epot = -39.2930045776047 | etot = -30.3821217431886 -825000 ekin = 5.34590564278664 | erot = 3.4760580167516 | epot = -39.3020776711423 | etot = -30.4801140116041 -826000 ekin = 5.38005087585455 | erot = 3.56002985231027 | epot = -39.2878928900547 | etot = -30.3478121618899 -827000 ekin = 5.38251681844102 | erot = 3.31581026558379 | epot = -39.283897328375 | etot = -30.5855702443502 -828000 ekin = 5.30162295798549 | erot = 2.79999506814083 | epot = -39.2990437954937 | etot = -31.1974257693674 -829000 ekin = 5.34935471298301 | erot = 2.6338075385136 | epot = -39.3079384502704 | etot = -31.3247761987738 -830000 ekin = 5.15642397228145 | erot = 2.78944963382923 | epot = -39.3294203636002 | etot = -31.3835467574896 -831000 ekin = 5.04271329110473 | erot = 3.07984504895606 | epot = -39.3562191308944 | etot = -31.2336607908336 -832000 ekin = 5.04415123872855 | erot = 3.36917057661115 | epot = -39.3458026730645 | etot = -30.9324808577248 -833000 ekin = 4.97652700754261 | erot = 3.11016826810616 | epot = -39.3003589046717 | etot = -31.2136636290229 -834000 ekin = 4.66785324148471 | erot = 2.98799062968103 | epot = -39.2007615011679 | etot = -31.5449176300022 -835000 ekin = 4.4196794841071 | erot = 3.24754240638097 | epot = -39.0370935965117 | etot = -31.3698717060237 -836000 ekin = 4.1939950117267 | erot = 3.40709899396284 | epot = -38.8824429433984 | etot = -31.2813489377089 -837000 ekin = 4.05102708476636 | erot = 3.50403284169154 | epot = -38.7291298465769 | etot = -31.174069920119 -838000 ekin = 3.94991363719784 | erot = 3.82377156946596 | epot = -38.5557937558062 | etot = -30.7821085491424 -839000 ekin = 3.74326665318806 | erot = 3.97324655976055 | epot = -38.364381604374 | etot = -30.6478683914254 -840000 ekin = 3.7035157452831 | erot = 3.5124488621716 | epot = -38.1559200259235 | etot = -30.9399554184688 -841000 ekin = 3.60547887438446 | erot = 3.69151206404978 | epot = -37.9552189953856 | etot = -30.6582280569514 -842000 ekin = 3.38591284746056 | erot = 3.48115901302566 | epot = -37.7647482919521 | etot = -30.8976764314659 -843000 ekin = 3.11807787995921 | erot = 3.24962582172021 | epot = -37.5931200484574 | etot = -31.225416346778 -844000 ekin = 3.03125896851729 | erot = 3.10915311466668 | epot = -37.4053554848136 | etot = -31.2649434016296 -845000 ekin = 2.84759324027404 | erot = 3.53115382226703 | epot = -37.2260086331777 | etot = -30.8472615706367 -846000 ekin = 2.83613069836942 | erot = 3.41497522988127 | epot = -37.085320604792 | etot = -30.8342146765413 -847000 ekin = 2.82518542790909 | erot = 3.92646137605455 | epot = -36.9740965925522 | etot = -30.2224497885886 -848000 ekin = 2.8035610196741 | erot = 3.75897131812056 | epot = -36.8749675315763 | etot = -30.3124351937817 -849000 ekin = 2.84159199816875 | erot = 3.65493979263097 | epot = -36.7798908055852 | etot = -30.2833590147855 -850000 ekin = 2.91517374365839 | erot = 3.25543936029153 | epot = -36.7388454898332 | etot = -30.5682323858832 -851000 ekin = 3.08764953673805 | erot = 3.74455145978084 | epot = -36.722364218189 | etot = -29.8901632216702 -852000 ekin = 3.20356705871957 | erot = 3.86422941824788 | epot = -36.7413165099185 | etot = -29.6735200329511 -853000 ekin = 3.25796036952423 | erot = 4.25509323905633 | epot = -36.7658517979734 | etot = -29.2527981893928 -854000 ekin = 3.57244822927295 | erot = 4.1896974412388 | epot = -36.8021340521276 | etot = -29.0399883816159 -855000 ekin = 3.61706783412956 | erot = 4.16292249791868 | epot = -36.8626923862697 | etot = -29.0827020542215 -856000 ekin = 3.78538239756072 | erot = 4.11253551603666 | epot = -36.9244661414333 | etot = -29.0265482278359 -857000 ekin = 3.7817884765619 | erot = 4.13628071929874 | epot = -37.0292483027729 | etot = -29.1111791069122 -858000 ekin = 3.79767899411331 | erot = 4.25390024597203 | epot = -37.1883443366328 | etot = -29.1367650965475 -859000 ekin = 3.79646558910377 | erot = 4.39490149089977 | epot = -37.3423128301967 | etot = -29.1509457501932 -860000 ekin = 3.86711139340926 | erot = 4.91957560544857 | epot = -37.4915022932785 | etot = -28.7048152944207 -861000 ekin = 3.99177075241504 | erot = 4.92589410247942 | epot = -37.5868681074784 | etot = -28.6692032525839 -862000 ekin = 4.0977748877086 | erot = 4.85487231115065 | epot = -37.6175250863704 | etot = -28.6648778875111 -863000 ekin = 4.13925231113692 | erot = 4.50896117392355 | epot = -37.5986086016775 | etot = -28.950395116617 -864000 ekin = 4.14764866587724 | erot = 4.42487018235684 | epot = -37.5204132439163 | etot = -28.9478943956823 -865000 ekin = 4.14664914911426 | erot = 4.25648196395736 | epot = -37.3939280409738 | etot = -28.9907969279022 -866000 ekin = 4.14214320133934 | erot = 4.18089045470177 | epot = -37.217946082973 | etot = -28.8949124269318 -867000 ekin = 4.2533355578306 | erot = 3.91180056252889 | epot = -37.0368358637666 | etot = -28.8716997434071 -868000 ekin = 4.25544635673827 | erot = 4.03934502097174 | epot = -36.892523740773 | etot = -28.597732363063 -869000 ekin = 4.24112681076909 | erot = 4.01454747654454 | epot = -36.8084367274645 | etot = -28.5527624401508 -870000 ekin = 4.33478513328131 | erot = 3.78349131069572 | epot = -36.7681636745504 | etot = -28.6498872305733 -871000 ekin = 4.17502061004023 | erot = 3.95421063049773 | epot = -36.7899780247081 | etot = -28.6607467841701 -872000 ekin = 4.17603847735526 | erot = 3.83768938083062 | epot = -36.8688005631066 | etot = -28.8550727049207 -873000 ekin = 4.41693719639203 | erot = 4.07505566261082 | epot = -36.9767379853334 | etot = -28.4847451263305 -874000 ekin = 4.41295334009184 | erot = 4.18394759912804 | epot = -37.1369142438381 | etot = -28.5400133046182 -875000 ekin = 4.52955334955961 | erot = 4.19580464694757 | epot = -37.3370998777392 | etot = -28.611741881232 -876000 ekin = 4.61247068682171 | erot = 4.50897081856651 | epot = -37.5248349335733 | etot = -28.4033934281851 -877000 ekin = 4.76533246609024 | erot = 4.08201826718837 | epot = -37.6873606048119 | etot = -28.8400098715333 -878000 ekin = 4.8610970109619 | erot = 4.033155729642 | epot = -37.8092910984767 | etot = -28.9150383578728 -879000 ekin = 4.93322526419523 | erot = 3.94479688455364 | epot = -37.8433128250758 | etot = -28.965290676327 -880000 ekin = 4.91177719282767 | erot = 3.90966953329197 | epot = -37.7988935874806 | etot = -28.9774468613609 -881000 ekin = 4.87595051611486 | erot = 3.76638474532604 | epot = -37.6791282073033 | etot = -29.0367929458624 -882000 ekin = 4.80398792776863 | erot = 3.52725045146498 | epot = -37.4958553191656 | etot = -29.164616939932 -883000 ekin = 4.56372183806134 | erot = 3.17268134770781 | epot = -37.3026048485108 | etot = -29.5662016627417 -884000 ekin = 4.38408070690848 | erot = 2.95287988074379 | epot = -37.1164899885588 | etot = -29.7795294009065 -885000 ekin = 4.2140126763182 | erot = 3.28627816383894 | epot = -36.942394624606 | etot = -29.4421037844489 -886000 ekin = 3.94208450896381 | erot = 3.61827008671528 | epot = -36.8244889717495 | etot = -29.2641343760704 -887000 ekin = 3.76025689669878 | erot = 3.89282193563174 | epot = -36.7542446517018 | etot = -29.1011658193713 -888000 ekin = 3.58518173626509 | erot = 4.10918051627072 | epot = -36.7235080282654 | etot = -29.0291457757296 -889000 ekin = 3.52227905599303 | erot = 4.53948895643315 | epot = -36.7423345916829 | etot = -28.6805665792567 -890000 ekin = 3.48725850687851 | erot = 4.9165184567076 | epot = -36.8110749451072 | etot = -28.4072979815211 -891000 ekin = 3.51807183016932 | erot = 5.36785996032727 | epot = -36.9187079043847 | etot = -28.0327761138882 -892000 ekin = 3.486514414829 | erot = 5.25687644163098 | epot = -37.0005216584193 | etot = -28.2571308019593 -893000 ekin = 3.51467838155448 | erot = 5.65149044087548 | epot = -37.0594453420589 | etot = -27.8932765196289 -894000 ekin = 3.45974654612958 | erot = 5.22169711042558 | epot = -37.102064267985 | etot = -28.4206206114299 -895000 ekin = 3.57216437063937 | erot = 5.40895067977451 | epot = -37.1028729086238 | etot = -28.1217578582099 -896000 ekin = 3.56655921068659 | erot = 5.69090228219611 | epot = -37.0708217415226 | etot = -27.8133602486399 -897000 ekin = 3.57757547803441 | erot = 5.90228049359103 | epot = -36.985951453297 | etot = -27.5060954816716 -898000 ekin = 3.52295514054554 | erot = 5.8453836024045 | epot = -36.8484715408739 | etot = -27.4801327979239 -899000 ekin = 3.42191869064122 | erot = 5.47174915922149 | epot = -36.6856616378138 | etot = -27.7919937879511 -900000 ekin = 3.45720121517251 | erot = 5.5997377251197 | epot = -36.5148133918243 | etot = -27.4578744515321 -901000 ekin = 3.51607619901873 | erot = 5.88763510779633 | epot = -36.2859464010554 | etot = -26.8822350942404 -902000 ekin = 3.56087621117599 | erot = 5.17399063106631 | epot = -36.0621785767821 | etot = -27.3273117345398 -903000 ekin = 3.56470936099584 | erot = 5.07361698005476 | epot = -35.8794588183591 | etot = -27.2411324773085 -904000 ekin = 3.64294879518974 | erot = 5.28022715353087 | epot = -35.7543216612797 | etot = -26.8311457125591 -905000 ekin = 3.72447152602649 | erot = 5.02657007424407 | epot = -35.658280490972 | etot = -26.9072388907014 -906000 ekin = 3.7591413367746 | erot = 4.63070748715657 | epot = -35.6129995043961 | etot = -27.2231506804649 -907000 ekin = 4.00046169414905 | erot = 4.63743176602948 | epot = -35.6087015116484 | etot = -26.9708080514698 -908000 ekin = 3.98050966425778 | erot = 4.23795607914778 | epot = -35.6020003534093 | etot = -27.3835346100038 -909000 ekin = 4.14488755713113 | erot = 3.77771446920632 | epot = -35.5819012555779 | etot = -27.6592992292404 -910000 ekin = 4.18878899263847 | erot = 3.85878998652442 | epot = -35.5853308204837 | etot = -27.5377518413208 -911000 ekin = 4.15448454865027 | erot = 3.93063753948133 | epot = -35.6075046071671 | etot = -27.5223825190355 -912000 ekin = 4.30922033403085 | erot = 4.53644215925813 | epot = -35.6368602869792 | etot = -26.7911977936902 -913000 ekin = 4.42050627097881 | erot = 4.36559538893036 | epot = -35.6635505470016 | etot = -26.8774488870924 -914000 ekin = 4.640384167071 | erot = 4.57708989772434 | epot = -35.6621612967503 | etot = -26.4446872319549 -915000 ekin = 4.71121950508134 | erot = 4.34018648406978 | epot = -35.6015140360078 | etot = -26.5501080468567 -916000 ekin = 4.67735943326423 | erot = 4.0723772918907 | epot = -35.4903050476411 | etot = -26.7405683224862 -917000 ekin = 4.78142703706188 | erot = 4.20198791892984 | epot = -35.3917685265255 | etot = -26.4083535705337 -918000 ekin = 4.77421198697552 | erot = 4.42971373988936 | epot = -35.2582637676415 | etot = -26.0543380407766 -919000 ekin = 4.73422216253545 | erot = 4.77044814340035 | epot = -35.0931913565727 | etot = -25.5885210506369 -920000 ekin = 4.64583700130455 | erot = 4.69774436792038 | epot = -34.9395895324828 | etot = -25.5960081632579 -921000 ekin = 4.61516328270518 | erot = 4.43350879426847 | epot = -34.8128426462836 | etot = -25.7641705693099 -922000 ekin = 4.55621337364702 | erot = 4.21768777753359 | epot = -34.7312720351653 | etot = -25.9573708839847 -923000 ekin = 4.59034826680647 | erot = 4.50920703076125 | epot = -34.7044992141191 | etot = -25.6049439165514 -924000 ekin = 4.58356240196665 | erot = 4.62074320796166 | epot = -34.7126986327387 | etot = -25.5083930228104 -925000 ekin = 4.53220072801023 | erot = 4.79254817721209 | epot = -34.7588998026814 | etot = -25.4341508974591 -926000 ekin = 4.55832715206815 | erot = 5.00471911281168 | epot = -34.8080246038137 | etot = -25.2449783389339 -927000 ekin = 4.62575171089295 | erot = 4.71181044830442 | epot = -34.8667293476304 | etot = -25.529167188433 -928000 ekin = 4.68657375207003 | erot = 4.76234601746771 | epot = -34.915949836791 | etot = -25.4670300672533 -929000 ekin = 4.7061028915664 | erot = 5.07097104655604 | epot = -34.9791697926744 | etot = -25.202095854552 -930000 ekin = 4.79474071813729 | erot = 5.21915381885274 | epot = -35.0589708185177 | etot = -25.0450762815277 -931000 ekin = 4.69039359230418 | erot = 5.48593447848777 | epot = -35.1099047138343 | etot = -24.9335766430423 -932000 ekin = 4.71110094603637 | erot = 5.47204685356053 | epot = -35.1612846037812 | etot = -24.9781368041843 -933000 ekin = 4.7636965267817 | erot = 5.41370570081805 | epot = -35.2317575147297 | etot = -25.05435528713 -934000 ekin = 4.8364389439216 | erot = 5.2350863141415 | epot = -35.3109086743972 | etot = -25.2393834163341 -935000 ekin = 4.76586014730834 | erot = 5.228655408338 | epot = -35.3670038676022 | etot = -25.3724883119559 -936000 ekin = 4.7459923218976 | erot = 5.40903849081579 | epot = -35.4141584031058 | etot = -25.2591275903924 -937000 ekin = 4.7066536683933 | erot = 5.90535300927756 | epot = -35.4573569432673 | etot = -24.8453502655964 -938000 ekin = 4.73520980049429 | erot = 5.48994015212968 | epot = -35.4717259493542 | etot = -25.2465759967302 -939000 ekin = 4.66471904112943 | erot = 5.58667162801301 | epot = -35.4363389851247 | etot = -25.1849483159823 -940000 ekin = 4.73670308439586 | erot = 5.59502045341196 | epot = -35.3410735898338 | etot = -25.0093500520259 -941000 ekin = 4.56546752366747 | erot = 5.16939612930364 | epot = -35.2196425314888 | etot = -25.4847788785177 -942000 ekin = 4.36600564083038 | erot = 4.55609433699296 | epot = -35.0782455188793 | etot = -26.156145541056 -943000 ekin = 4.27680501591152 | erot = 4.77186490926151 | epot = -34.9346146494734 | etot = -25.8859447243004 -944000 ekin = 4.17576408255027 | erot = 4.64476704064174 | epot = -34.7936442239037 | etot = -25.9731131007117 -945000 ekin = 4.08165692512656 | erot = 4.64307958397957 | epot = -34.7241648822034 | etot = -25.9994283730973 -946000 ekin = 3.9823833768563 | erot = 4.33903183997624 | epot = -34.720898188062 | etot = -26.3994829712295 -947000 ekin = 4.11312487406737 | erot = 4.25698162025429 | epot = -34.8023164533845 | etot = -26.4322099590628 -948000 ekin = 4.03905965505087 | erot = 4.28038925265714 | epot = -34.928198667426 | etot = -26.608749759718 -949000 ekin = 4.12081251669323 | erot = 4.40083354096753 | epot = -35.1348098866843 | etot = -26.6131638290236 -950000 ekin = 4.19947300195308 | erot = 4.46892156641812 | epot = -35.3299547862415 | etot = -26.6615602178703 -951000 ekin = 4.28802819219167 | erot = 4.3680742443603 | epot = -35.5595339264167 | etot = -26.9034314898647 -952000 ekin = 4.44618066979822 | erot = 4.88998578447886 | epot = -35.776264591199 | etot = -26.4400981369219 -953000 ekin = 4.53022835549443 | erot = 4.90684636989333 | epot = -35.9402525430781 | etot = -26.5031778176903 -954000 ekin = 4.65793433636178 | erot = 4.95789701943152 | epot = -36.1007223995856 | etot = -26.4848910437923 -955000 ekin = 4.68472849923193 | erot = 4.84778271057121 | epot = -36.2250094081872 | etot = -26.692498198384 -956000 ekin = 4.83489144923702 | erot = 4.61252423076074 | epot = -36.2912267944626 | etot = -26.8438111144649 -957000 ekin = 4.83158754758543 | erot = 4.06427874835662 | epot = -36.3314048744461 | etot = -27.4355385785041 -958000 ekin = 4.95872508890491 | erot = 3.86764289322934 | epot = -36.3554965538449 | etot = -27.5291285717106 -959000 ekin = 4.88220034385557 | erot = 3.76501141985199 | epot = -36.3703754351835 | etot = -27.7231636714759 -960000 ekin = 4.96739750076083 | erot = 3.70143986321351 | epot = -36.3537104260526 | etot = -27.6848730620782 -961000 ekin = 5.05073619223015 | erot = 3.58723306284219 | epot = -36.3292284086185 | etot = -27.6912591535462 -962000 ekin = 5.10220917296402 | erot = 3.43365806618123 | epot = -36.292660732266 | etot = -27.7567934931207 -963000 ekin = 5.25727455724231 | erot = 3.39047088285751 | epot = -36.2233249912108 | etot = -27.5755795511109 -964000 ekin = 5.33892942752122 | erot = 3.38850636488222 | epot = -36.1631800361608 | etot = -27.4357442437574 -965000 ekin = 5.29707309584692 | erot = 3.40709075904033 | epot = -36.114647791191 | etot = -27.4104839363038 -966000 ekin = 5.27380254283779 | erot = 3.34984185029608 | epot = -36.0934598827398 | etot = -27.4698154896059 -967000 ekin = 5.19975037009087 | erot = 3.54967607074493 | epot = -36.1222651146705 | etot = -27.3728386738347 -968000 ekin = 5.22098509097161 | erot = 3.38920040678115 | epot = -36.1570868906189 | etot = -27.5469013928661 -969000 ekin = 5.01248198517091 | erot = 3.26201512253216 | epot = -36.2130447987696 | etot = -27.9385476910665 -970000 ekin = 4.97914863237121 | erot = 3.76343819077309 | epot = -36.2895058744048 | etot = -27.5469190512605 -971000 ekin = 5.04224300192755 | erot = 3.59024832311355 | epot = -36.3590409977773 | etot = -27.7265496727362 -972000 ekin = 5.05787332232144 | erot = 3.83558558676212 | epot = -36.3997125264357 | etot = -27.5062536173522 -973000 ekin = 5.01777031588903 | erot = 3.27986497682672 | epot = -36.416683733591 | etot = -28.1190484408752 -974000 ekin = 4.96186842907965 | erot = 3.23479851019082 | epot = -36.4352005399287 | etot = -28.2385336006583 -975000 ekin = 4.97224363278484 | erot = 3.35077904927885 | epot = -36.455709806026 | etot = -28.1326871239623 -976000 ekin = 5.01625531380467 | erot = 3.41837200675027 | epot = -36.4643526378165 | etot = -28.0297253172615 -977000 ekin = 5.04359880486621 | erot = 3.40669885598948 | epot = -36.4673967616861 | etot = -28.0170991008304 -978000 ekin = 4.96814116021997 | erot = 3.3988542289389 | epot = -36.4671439769023 | etot = -28.1001485877434 -979000 ekin = 4.68494120169423 | erot = 3.87226166481182 | epot = -36.4696261904956 | etot = -27.9124233239896 -980000 ekin = 4.80514576213004 | erot = 3.73614562894118 | epot = -36.4753768381447 | etot = -27.9340854470735 -981000 ekin = 4.85375109376568 | erot = 4.35522911700057 | epot = -36.4902775794649 | etot = -27.2812973686986 -982000 ekin = 4.79648806853534 | erot = 4.15595945903824 | epot = -36.5084812040043 | etot = -27.5560336764307 -983000 ekin = 4.75907969484559 | erot = 4.43556787871588 | epot = -36.5083539693089 | etot = -27.3137063957474 -984000 ekin = 4.81598118844461 | erot = 4.52957555705406 | epot = -36.5383410952792 | etot = -27.1927843497806 -985000 ekin = 4.87924474651563 | erot = 4.3163097901408 | epot = -36.5777006480737 | etot = -27.3821461114172 -986000 ekin = 4.77128314225264 | erot = 4.12408981491538 | epot = -36.5819281400493 | etot = -27.6865551828813 -987000 ekin = 4.70900566206954 | erot = 4.08922713836853 | epot = -36.5892891612702 | etot = -27.7910563608322 -988000 ekin = 4.69685644927805 | erot = 4.03217145235649 | epot = -36.6289948782911 | etot = -27.8999669766566 -989000 ekin = 4.56955203825868 | erot = 4.16364650343098 | epot = -36.6885496975511 | etot = -27.9553511558614 -990000 ekin = 4.56207337975407 | erot = 3.92865148644803 | epot = -36.7375440238769 | etot = -28.2468191576748 -991000 ekin = 4.45863269474038 | erot = 3.99370804360135 | epot = -36.8046932644695 | etot = -28.3523525261278 -992000 ekin = 4.52516169638379 | erot = 4.19036473784521 | epot = -36.90459516699 | etot = -28.189068732761 -993000 ekin = 4.26593637771868 | erot = 4.55899726308546 | epot = -37.028392229238 | etot = -28.2034585884339 -994000 ekin = 4.14968593988764 | erot = 4.67871188882305 | epot = -37.1561829580787 | etot = -28.327785129368 -995000 ekin = 4.20875361665793 | erot = 4.51127733270572 | epot = -37.2858931380942 | etot = -28.5658621887305 -996000 ekin = 4.10968366764503 | erot = 4.2587192792391 | epot = -37.3745810703572 | etot = -29.006178123473 -997000 ekin = 4.00616178452013 | erot = 4.48911641516102 | epot = -37.4314666701193 | etot = -28.9361884704382 -998000 ekin = 4.02180091280217 | erot = 4.35841167717868 | epot = -37.4443636100146 | etot = -29.0641510200337 -999000 ekin = 4.07504562976173 | erot = 4.26230873450589 | epot = -37.4098012996895 | etot = -29.0724469354219 -1000000 ekin = 3.90433765201102 | erot = 4.668818882285 | epot = -37.3063332342176 | etot = -28.7331766999216 - 1000000 0.10411567 -1.4674304 0.032571422 -1.2846921 -6.6175275e-05 64000 -Loop time of 49.5478 on 4 procs for 1000000 steps with 26 atoms - -Performance: 17437.690 tau/day, 20182.512 timesteps/s -99.7% CPU use with 4 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 23.242 | 32.434 | 41.795 | 160.6 | 65.46 -Bond | 0.49597 | 0.66041 | 0.81294 | 18.0 | 1.33 -Neigh | 0.014073 | 0.014118 | 0.014157 | 0.0 | 0.03 -Comm | 3.3957 | 12.586 | 21.586 | 253.2 | 25.40 -Output | 0.12903 | 0.14424 | 0.15087 | 2.3 | 0.29 -Modify | 1.6058 | 2.2732 | 2.9387 | 44.1 | 4.59 -Other | | 1.436 | | | 2.90 - -Nlocal: 6.50000 ave 10 max 3 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Nghost: 19.5000 ave 23 max 16 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Neighs: 131.000 ave 195 max 67 min -Histogram: 2 0 0 0 0 0 0 0 0 2 - -Total # of neighbors = 524 -Ave neighs/atom = 20.153846 -Ave special neighs/atom = 5.0769231 -Neighbor list builds = 1000 -Dangerous builds = 0 - -write_data last_config.${number}.* nocoeff -write_data last_config.4.* nocoeff -System init for write_data ... -Total wall time: 0:00:49 diff --git a/examples/PACKAGES/cgdna/examples/oxDNA2/unique_bp/log.27May21.duplex4.8type.g++1 b/examples/PACKAGES/cgdna/examples/oxDNA2/unique_bp/log.27May21.duplex4.8type.g++1 deleted file mode 100644 index 64807e1037..0000000000 --- a/examples/PACKAGES/cgdna/examples/oxDNA2/unique_bp/log.27May21.duplex4.8type.g++1 +++ /dev/null @@ -1,1271 +0,0 @@ -LAMMPS (27 May 2021) -variable number equal 8 -variable ofreq equal 1000 -variable efreq equal 1000 - -variable ntype equal 8 - -variable T equal 0.1 -variable rhos equal 0.2 - -units lj - -dimension 3 - -newton off - -boundary p p p - -atom_style hybrid bond ellipsoid oxdna -WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (../atom_vec_hybrid.cpp:157) -atom_modify sort 0 1.0 - -# Pair interactions require lists of neighbours to be calculated -neighbor 2.0 bin -neigh_modify every 10 delay 0 check yes - -read_data data.duplex4.8type -Reading data file ... - orthogonal box = (-20.000000 -20.000000 -20.000000) to (20.000000 20.000000 20.000000) - 1 by 1 by 1 MPI processor grid - reading atoms ... - 26 atoms - reading velocities ... - 26 velocities - scanning bonds ... - 2 = max bonds/atom - 26 ellipsoids - reading bonds ... - 24 bonds -Finding 1-2 1-3 1-4 neighbors ... - special bond factors lj: 0 0 0 - special bond factors coul: 0 0 0 - 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 = 0.000 seconds - read_data CPU = 0.003 seconds - -mass * 3.1575 # sets per-type mass if not in data file -set atom * mass 3.1575 # sets per-atom mass -Setting atom values ... - 26 settings made for mass - -group all type 1 8 -26 atoms in group all - -# oxDNA2 bond interactions - FENE backbone -bond_style oxdna2/fene -bond_coeff * 2.0 0.25 0.7564 -special_bonds lj 0 1 1 -Finding 1-2 1-3 1-4 neighbors ... - special bond factors lj: 0 1 1 - special bond factors coul: 0 0 0 - 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 = 0.000 seconds - -# 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 0.75 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 0.75 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 - -label loop -variable base loop ${ntype} -variable base loop 8 - variable basemod equal ${base}%4 - variable basemod equal 1%4 - if "${basemod} == 1" then "variable comp equal ${base}+3" "pair_coeff ${base} ${comp} 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" -variable comp equal ${base}+3 -variable comp equal 1+3 -pair_coeff ${base} ${comp} 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 1 ${comp} oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 -pair_coeff 1 4 oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 - if "${basemod} == 2" then "variable comp equal ${base}+1" "pair_coeff ${base} ${comp} 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" -next base -jump in.duplex4.8type loop -variable base loop ${ntype} -variable base loop 8 - variable basemod equal ${base}%4 - variable basemod equal 2%4 - if "${basemod} == 1" then "variable comp equal ${base}+3" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45" - if "${basemod} == 2" then "variable comp equal ${base}+1" "pair_coeff ${base} ${comp} 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" -variable comp equal ${base}+1 -variable comp equal 2+1 -pair_coeff ${base} ${comp} 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 ${comp} 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 -next base -jump in.duplex4.8type loop -variable base loop ${ntype} -variable base loop 8 - variable basemod equal ${base}%4 - variable basemod equal 3%4 - if "${basemod} == 1" then "variable comp equal ${base}+3" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45" - if "${basemod} == 2" then "variable comp equal ${base}+1" "pair_coeff ${base} ${comp} 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" -next base -jump in.duplex4.8type loop -variable base loop ${ntype} -variable base loop 8 - variable basemod equal ${base}%4 - variable basemod equal 4%4 - if "${basemod} == 1" then "variable comp equal ${base}+3" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45" - if "${basemod} == 2" then "variable comp equal ${base}+1" "pair_coeff ${base} ${comp} 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" -next base -jump in.duplex4.8type loop -variable base loop ${ntype} -variable base loop 8 - variable basemod equal ${base}%4 - variable basemod equal 5%4 - if "${basemod} == 1" then "variable comp equal ${base}+3" "pair_coeff ${base} ${comp} 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" -variable comp equal ${base}+3 -variable comp equal 5+3 -pair_coeff ${base} ${comp} 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 5 ${comp} oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 -pair_coeff 5 8 oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 - if "${basemod} == 2" then "variable comp equal ${base}+1" "pair_coeff ${base} ${comp} 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" -next base -jump in.duplex4.8type loop -variable base loop ${ntype} -variable base loop 8 - variable basemod equal ${base}%4 - variable basemod equal 6%4 - if "${basemod} == 1" then "variable comp equal ${base}+3" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45" - if "${basemod} == 2" then "variable comp equal ${base}+1" "pair_coeff ${base} ${comp} 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" -variable comp equal ${base}+1 -variable comp equal 6+1 -pair_coeff ${base} ${comp} 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 6 ${comp} 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 6 7 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 -next base -jump in.duplex4.8type loop -variable base loop ${ntype} -variable base loop 8 - variable basemod equal ${base}%4 - variable basemod equal 7%4 - if "${basemod} == 1" then "variable comp equal ${base}+3" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45" - if "${basemod} == 2" then "variable comp equal ${base}+1" "pair_coeff ${base} ${comp} 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" -next base -jump in.duplex4.8type loop -variable base loop ${ntype} -variable base loop 8 - variable basemod equal ${base}%4 - variable basemod equal 8%4 - if "${basemod} == 1" then "variable comp equal ${base}+3" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45" - if "${basemod} == 2" then "variable comp equal ${base}+1" "pair_coeff ${base} ${comp} 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" -next base -jump in.duplex4.8type loop - -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} ${rhos} 0.815 -pair_coeff * * oxdna2/dh 0.1 ${rhos} 0.815 -pair_coeff * * oxdna2/dh 0.1 0.2 0.815 - -# Langevin dynamics -fix 1 all nve/asphere -fix 2 all langevin ${T} ${T} 2.5 457145 angmom 10 -fix 2 all langevin 0.1 ${T} 2.5 457145 angmom 10 -fix 2 all langevin 0.1 0.1 2.5 457145 angmom 10 - -timestep 1e-5 - -#comm_style tiled -fix 3 all balance 1000 1.03 shift xyz 10 1.03 -comm_modify cutoff 3.8 - -compute quat all property/atom quatw quati quatj quatk - -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}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz -dump out all custom 1000 out.${number}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz -dump out all custom 1000 out.8.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz -dump_modify out sort id -dump_modify out format line "%d %d %d %22.15le %22.15le %22.15le %d %d %d %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le" - -run 1000000 -Neighbor list info ... - update every 10 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 5.6389877 - ghost atom cutoff = 5.6389877 - binsize = 2.8194939, bins = 15 15 15 - 5 neighbor lists, perpetual/occasional/extra = 5 0 0 - (1) pair oxdna2/excv, perpetual - attributes: half, newton off - pair build: half/bin/newtoff - stencil: full/bin/3d - bin: standard - (2) pair oxdna2/hbond, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (3) pair oxdna2/xstk, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (4) pair oxdna2/coaxstk, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (5) pair oxdna2/dh, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none -WARNING: Communication cutoff adjusted to 5.638987723814632 (../comm.cpp:739) -0 ekin = 3.74991604702378 | erot = 3.45272678980464 | epot = -37.374200901142 | etot = -30.1715580643136 -Per MPI rank memory allocation (min/avg/max) = 9.578 | 9.578 | 9.578 Mbytes -Step Temp E_pair E_mol TotEng Press Volume - 0 0.099997761 -1.4717559 0.03428661 -1.2932417 5.6146609e-05 64000 -1000 ekin = 3.83184879800819 | erot = 3.50203401022061 | epot = -37.4730508915114 | etot = -30.1391680832826 -2000 ekin = 3.82227374831519 | erot = 3.79878100905234 | epot = -37.616191007464 | etot = -29.9951362500965 -3000 ekin = 3.90938932030971 | erot = 4.1584025695072 | epot = -37.7430329723255 | etot = -29.6752410825086 -4000 ekin = 3.82373321902577 | erot = 4.12183047279799 | epot = -37.8313543569025 | etot = -29.8857906650788 -5000 ekin = 3.7245469506492 | erot = 4.29953523687407 | epot = -37.8617217220935 | etot = -29.8376395345702 -6000 ekin = 3.75585156536887 | erot = 4.31270713695362 | epot = -37.8280629310505 | etot = -29.759504228728 -7000 ekin = 3.79326740841051 | erot = 4.16508360466874 | epot = -37.7640947397914 | etot = -29.8057437267121 -8000 ekin = 3.74746489835263 | erot = 4.25243425677965 | epot = -37.6835135449588 | etot = -29.6836143898265 -9000 ekin = 3.70802697723782 | erot = 4.00193184819408 | epot = -37.589938820096 | etot = -29.8799799946641 -10000 ekin = 3.5813559764108 | erot = 3.86411518632768 | epot = -37.5041732418664 | etot = -30.0587020791279 -11000 ekin = 3.45122934445656 | erot = 4.17035352993105 | epot = -37.485988256137 | etot = -29.8644053817494 -12000 ekin = 3.42435863038455 | erot = 4.2148747253892 | epot = -37.5307136425246 | etot = -29.8914802867509 -13000 ekin = 3.40216979362994 | erot = 4.07292918248778 | epot = -37.6378499557145 | etot = -30.1627509795968 -14000 ekin = 3.29213315521691 | erot = 4.50441987673247 | epot = -37.7761364031321 | etot = -29.9795833711827 -15000 ekin = 3.36883179726037 | erot = 4.91359031415189 | epot = -37.9357367952089 | etot = -29.6533146837967 -16000 ekin = 3.30177911852249 | erot = 5.0959341599744 | epot = -38.143737189117 | etot = -29.7460239106201 -17000 ekin = 3.27867865291038 | erot = 5.45789581601547 | epot = -38.3785999463332 | etot = -29.6420254774074 -18000 ekin = 3.36770908750654 | erot = 5.63036493519876 | epot = -38.5970397067551 | etot = -29.5989656840498 -19000 ekin = 3.29802639540141 | erot = 5.45616396083943 | epot = -38.7810833463914 | etot = -30.0268929901506 -20000 ekin = 3.28760849058064 | erot = 5.26031945979087 | epot = -38.9429500949467 | etot = -30.3950221445752 -21000 ekin = 3.32772748450134 | erot = 5.34990394778083 | epot = -39.0618181252057 | etot = -30.3841866929235 -22000 ekin = 3.34298346296243 | erot = 5.12273250375892 | epot = -39.1360899153794 | etot = -30.670373948658 -23000 ekin = 3.38280280428754 | erot = 5.14933572496704 | epot = -39.1974651493047 | etot = -30.6653266200501 -24000 ekin = 3.43991273776908 | erot = 5.03737353653106 | epot = -39.2427818934623 | etot = -30.7654956191621 -25000 ekin = 3.44382800915661 | erot = 4.56194227438371 | epot = -39.2491545805195 | etot = -31.2433842969791 -26000 ekin = 3.47220361933917 | erot = 4.88028216050144 | epot = -39.2033487475128 | etot = -30.8508629676722 -27000 ekin = 3.47824341108208 | erot = 4.79713670041817 | epot = -39.1340731989048 | etot = -30.8586930874045 -28000 ekin = 3.54835351423495 | erot = 4.6549460773945 | epot = -39.0768463918722 | etot = -30.8735468002427 -29000 ekin = 3.57491058588771 | erot = 4.31737192689198 | epot = -39.0420895500443 | etot = -31.1498070372646 -30000 ekin = 3.51438036654854 | erot = 4.50861299911588 | epot = -39.0276136699747 | etot = -31.0046203043103 -31000 ekin = 3.57650331888537 | erot = 4.40811531091205 | epot = -39.0168289246977 | etot = -31.0322102949003 -32000 ekin = 3.70658082522062 | erot = 4.15949186201365 | epot = -39.017410963825 | etot = -31.1513382765907 -33000 ekin = 3.83721022661993 | erot = 4.05055961618764 | epot = -39.0303039022728 | etot = -31.1425340594653 -34000 ekin = 3.9488588066567 | erot = 3.81495459058985 | epot = -39.0180833389346 | etot = -31.2542699416881 -35000 ekin = 3.97994525138311 | erot = 4.49904715736237 | epot = -38.9543629321031 | etot = -30.4753705233576 -36000 ekin = 3.90049506438254 | erot = 3.99723351860171 | epot = -38.8736492127443 | etot = -30.97592062976 -37000 ekin = 4.00119032736875 | erot = 4.30070706410094 | epot = -38.7576942972652 | etot = -30.4557969057955 -38000 ekin = 4.00581796835635 | erot = 3.82064458204037 | epot = -38.6053485149963 | etot = -30.7788859645996 -39000 ekin = 3.92374370666481 | erot = 3.80679256085699 | epot = -38.4357174066365 | etot = -30.7051811391147 -40000 ekin = 3.81525591020234 | erot = 3.60218215391064 | epot = -38.2889289083717 | etot = -30.8714908442588 -41000 ekin = 3.89801377589288 | erot = 3.52447171643245 | epot = -38.2033074629499 | etot = -30.7808219706246 -42000 ekin = 3.92469802136758 | erot = 3.7220708309091 | epot = -38.1843497161944 | etot = -30.5375808639177 -43000 ekin = 3.9035581905627 | erot = 3.65375269274892 | epot = -38.2197716832792 | etot = -30.6624607999676 -44000 ekin = 3.94906849382527 | erot = 3.48405507068381 | epot = -38.2852323155718 | etot = -30.8521087510627 -45000 ekin = 4.04988136986444 | erot = 3.38338492043344 | epot = -38.3792178397491 | etot = -30.9459515494513 -46000 ekin = 4.12456204511551 | erot = 3.52614566674481 | epot = -38.4473213411913 | etot = -30.796613629331 -47000 ekin = 4.05260082430176 | erot = 3.30110271195189 | epot = -38.4808326895797 | etot = -31.127129153326 -48000 ekin = 3.94672633965036 | erot = 3.3079094466035 | epot = -38.4845357728863 | etot = -31.2298999866324 -49000 ekin = 3.88681575217737 | erot = 3.7826220382333 | epot = -38.441512853504 | etot = -30.7720750630934 -50000 ekin = 3.82899985395713 | erot = 3.78573156370331 | epot = -38.3450518110651 | etot = -30.7303203934047 -51000 ekin = 3.8440574703342 | erot = 3.5318167647978 | epot = -38.2059734024446 | etot = -30.8300991673126 -52000 ekin = 3.72257170524991 | erot = 3.44233441463351 | epot = -38.0493176755068 | etot = -30.8844115556234 -53000 ekin = 3.58458805955591 | erot = 3.40175184254422 | epot = -37.8770316144348 | etot = -30.8906917123346 -54000 ekin = 3.42774104644871 | erot = 3.019334453294 | epot = -37.7242775274777 | etot = -31.277202027735 -55000 ekin = 3.30773758120279 | erot = 3.11354928843073 | epot = -37.5844277892892 | etot = -31.1631409196556 -56000 ekin = 3.30267684217519 | erot = 3.36746893036052 | epot = -37.4528615341921 | etot = -30.7827157616564 -57000 ekin = 3.19775481140565 | erot = 3.06235541109216 | epot = -37.3795633131474 | etot = -31.1194530906496 -58000 ekin = 3.11776701522974 | erot = 3.21225050262699 | epot = -37.3545495658646 | etot = -31.0245320480079 -59000 ekin = 3.02660076850685 | erot = 3.05700513362467 | epot = -37.3753385948442 | etot = -31.2917326927127 -60000 ekin = 3.05479252149933 | erot = 3.09854486170695 | epot = -37.4441725320784 | etot = -31.2908351488721 -61000 ekin = 3.0170447679161 | erot = 3.76451997765653 | epot = -37.5384296958522 | etot = -30.7568649502795 -62000 ekin = 3.04313706615767 | erot = 3.65046217125996 | epot = -37.6255736746588 | etot = -30.9319744372411 -63000 ekin = 3.01457068009159 | erot = 3.63417424777149 | epot = -37.6954625017368 | etot = -31.0467175738737 -64000 ekin = 2.98716002899792 | erot = 3.6682341307717 | epot = -37.7940816265088 | etot = -31.1386874667392 -65000 ekin = 3.02462936411614 | erot = 3.70957377344581 | epot = -37.8868266007907 | etot = -31.1526234632287 -66000 ekin = 3.04943307417966 | erot = 3.64749592963954 | epot = -37.9385532609816 | etot = -31.2416242571625 -67000 ekin = 3.1066499876682 | erot = 3.92441992350054 | epot = -37.9686488739492 | etot = -30.9375789627804 -68000 ekin = 3.10508542338566 | erot = 3.51781674899961 | epot = -37.9831132441551 | etot = -31.3602110717698 -69000 ekin = 3.12460161346405 | erot = 3.45336993587922 | epot = -38.016048039057 | etot = -31.4380764897137 -70000 ekin = 3.2758656602578 | erot = 2.9433048812549 | epot = -38.0712687269606 | etot = -31.8520981854479 -71000 ekin = 3.39211310061244 | erot = 2.74512861011507 | epot = -38.1409313278077 | etot = -32.0036896170801 -72000 ekin = 3.40645093836715 | erot = 2.75927481548162 | epot = -38.2448895790434 | etot = -32.0791638251946 -73000 ekin = 3.52971008848809 | erot = 2.59006671029947 | epot = -38.3559671032089 | etot = -32.2361903044213 -74000 ekin = 3.64539698532463 | erot = 2.94116909218571 | epot = -38.4934235930849 | etot = -31.9068575155746 -75000 ekin = 3.801696795608 | erot = 3.11004664709642 | epot = -38.6561648833572 | etot = -31.7444214406528 -76000 ekin = 3.86343004207976 | erot = 3.33165114941781 | epot = -38.7892518002905 | etot = -31.5941706087929 -77000 ekin = 3.90472352035102 | erot = 3.31177401193371 | epot = -38.8678679983232 | etot = -31.6513704660385 -78000 ekin = 3.9269153046816 | erot = 3.25784074314334 | epot = -38.8969605625463 | etot = -31.7122045147213 -79000 ekin = 3.93607959529908 | erot = 3.16472395725651 | epot = -38.8636036578362 | etot = -31.7628001052806 -80000 ekin = 3.92375596570378 | erot = 3.03932991445862 | epot = -38.7678348516125 | etot = -31.8047489714501 -81000 ekin = 3.94307777153344 | erot = 2.88134017144298 | epot = -38.6473318824763 | etot = -31.8229139394999 -82000 ekin = 3.86696228915961 | erot = 2.89149309255461 | epot = -38.5199433915521 | etot = -31.7614880098378 -83000 ekin = 3.6081427560926 | erot = 2.81572010912292 | epot = -38.3996592376439 | etot = -31.9757963724284 -84000 ekin = 3.71373301448703 | erot = 2.72793818704548 | epot = -38.3011883980017 | etot = -31.8595171964692 -85000 ekin = 3.50951070251159 | erot = 2.79348490714941 | epot = -38.2117363909516 | etot = -31.9087407812906 -86000 ekin = 3.47308524750452 | erot = 3.12141964520655 | epot = -38.1244236248809 | etot = -31.5299187321698 -87000 ekin = 3.47440394227045 | erot = 3.04160702571501 | epot = -38.0440539828501 | etot = -31.5280430148646 -88000 ekin = 3.44172477689074 | erot = 2.9990722717108 | epot = -37.985933210493 | etot = -31.5451361618915 -89000 ekin = 3.46547245050653 | erot = 3.42367325086154 | epot = -37.9432140623316 | etot = -31.0540683609635 -90000 ekin = 3.47276106924418 | erot = 3.41105238494323 | epot = -37.9009776655539 | etot = -31.0171642113665 -91000 ekin = 3.31717291023281 | erot = 4.00503611404964 | epot = -37.8509086765272 | etot = -30.5286996522448 -92000 ekin = 3.30281925189457 | erot = 3.78657692130456 | epot = -37.8308149894368 | etot = -30.7414188162377 -93000 ekin = 3.23932364656724 | erot = 3.46021357148709 | epot = -37.8328101558439 | etot = -31.1332729377896 -94000 ekin = 3.19291152023926 | erot = 3.36401906457213 | epot = -37.8297890174383 | etot = -31.2728584326269 -95000 ekin = 3.11174095364039 | erot = 3.84559531996385 | epot = -37.8285495206063 | etot = -30.871213247002 -96000 ekin = 3.08253957616711 | erot = 4.19970849347949 | epot = -37.8307056468836 | etot = -30.548457577237 -97000 ekin = 3.01019162595086 | erot = 4.79435511235201 | epot = -37.8474383063021 | etot = -30.0428915679993 -98000 ekin = 2.95004498340949 | erot = 4.45721895779629 | epot = -37.8489202082855 | etot = -30.4416562670797 -99000 ekin = 2.91563074020307 | erot = 4.14781823161594 | epot = -37.8396252499933 | etot = -30.7761762781743 -100000 ekin = 2.90648603235873 | erot = 3.81215086067846 | epot = -37.7900595351461 | etot = -31.0714226421089 -101000 ekin = 2.85218071196321 | erot = 3.48991910340801 | epot = -37.7570245236791 | etot = -31.4149247083079 -102000 ekin = 2.86052427330306 | erot = 3.57587365782281 | epot = -37.7214005697291 | etot = -31.2850026386032 -103000 ekin = 2.8891327192239 | erot = 3.41748118405775 | epot = -37.6983180369494 | etot = -31.3917041336678 -104000 ekin = 2.81650081212178 | erot = 3.64361039549593 | epot = -37.6651320682074 | etot = -31.2050208605896 -105000 ekin = 2.79823699847459 | erot = 3.35865525277727 | epot = -37.6511913094719 | etot = -31.4942990582201 -106000 ekin = 2.78255015161699 | erot = 3.64122601097051 | epot = -37.6357012767033 | etot = -31.2119251141158 -107000 ekin = 2.88530590298807 | erot = 3.80038887689837 | epot = -37.6526611371133 | etot = -30.9669663572269 -108000 ekin = 2.83844762508153 | erot = 3.95272494897021 | epot = -37.7224292501162 | etot = -30.9312566760645 -109000 ekin = 2.91484982662488 | erot = 4.34544884566574 | epot = -37.8436434051328 | etot = -30.5833447328422 -110000 ekin = 2.93667443132402 | erot = 4.67698362049716 | epot = -37.9759529936705 | etot = -30.3622949418493 -111000 ekin = 3.11047864616464 | erot = 4.30694673133238 | epot = -38.1028692919236 | etot = -30.6854439144265 -112000 ekin = 3.32630420939175 | erot = 4.07222830175948 | epot = -38.2330557688864 | etot = -30.8345232577351 -113000 ekin = 3.38238157246172 | erot = 4.25399862575992 | epot = -38.4031841501304 | etot = -30.7668039519087 -114000 ekin = 3.40165200205494 | erot = 4.30744946748784 | epot = -38.6070332241658 | etot = -30.897931754623 -115000 ekin = 3.57685598139984 | erot = 4.55740206723824 | epot = -38.8200433287838 | etot = -30.6857852801457 -116000 ekin = 3.75973031177342 | erot = 4.36157654592901 | epot = -39.0323085624547 | etot = -30.9110017047523 -117000 ekin = 4.08170792820106 | erot = 4.22817627757005 | epot = -39.2374888319018 | etot = -30.9276046261307 -118000 ekin = 4.20730049786356 | erot = 4.45363628574763 | epot = -39.4247594107618 | etot = -30.7638226271506 -119000 ekin = 4.26502745539808 | erot = 4.38707691524364 | epot = -39.5609276649307 | etot = -30.908823294289 -120000 ekin = 4.18668022830479 | erot = 4.24219249569083 | epot = -39.6276325806845 | etot = -31.1987598566889 -121000 ekin = 4.37673633947888 | erot = 4.44899930150558 | epot = -39.5989335189463 | etot = -30.7731978779618 -122000 ekin = 4.38970640566175 | erot = 4.08524736298497 | epot = -39.5011631447288 | etot = -31.0262093760821 -123000 ekin = 4.42858502015388 | erot = 3.3866674865171 | epot = -39.3700347945818 | etot = -31.5547822879108 -124000 ekin = 4.41843242629726 | erot = 3.2990259988492 | epot = -39.2496495732995 | etot = -31.5321911481531 -125000 ekin = 4.26174945235079 | erot = 3.29673673713418 | epot = -39.1012418833315 | etot = -31.5427556938465 -126000 ekin = 4.24892047563245 | erot = 3.36728042977254 | epot = -38.9439369649169 | etot = -31.3277360595119 -127000 ekin = 4.20697642244211 | erot = 3.24776092764455 | epot = -38.7860930134988 | etot = -31.3313556634122 -128000 ekin = 4.05115550712502 | erot = 3.47679598409542 | epot = -38.6330582994879 | etot = -31.1051068082675 -129000 ekin = 4.05771564566357 | erot = 3.55109790126645 | epot = -38.5073350485465 | etot = -30.8985215016165 -130000 ekin = 3.96453894213024 | erot = 3.53313522266287 | epot = -38.391565950826 | etot = -30.8938917860329 -131000 ekin = 3.98900505769185 | erot = 3.64077310068002 | epot = -38.2786451293433 | etot = -30.6488669709715 -132000 ekin = 3.73079609117297 | erot = 3.73126171283416 | epot = -38.1409399456635 | etot = -30.6788821416564 -133000 ekin = 3.65247250435604 | erot = 3.53430985836842 | epot = -38.0235035134258 | etot = -30.8367211507014 -134000 ekin = 3.69649402588234 | erot = 3.97356364722734 | epot = -37.9278485959381 | etot = -30.2577909228284 -135000 ekin = 3.57147615494151 | erot = 4.00472599145957 | epot = -37.8397002442412 | etot = -30.2634980978401 -136000 ekin = 3.54164301577371 | erot = 3.88237062104613 | epot = -37.7460882463412 | etot = -30.3220746095214 -137000 ekin = 3.41247180964225 | erot = 3.32750587829706 | epot = -37.624611292303 | etot = -30.8846336043637 -138000 ekin = 3.46206567288778 | erot = 3.47277237990371 | epot = -37.562116148782 | etot = -30.6272780959905 -139000 ekin = 3.46179863350055 | erot = 3.29345554522848 | epot = -37.5218039357363 | etot = -30.7665497570072 -140000 ekin = 3.57268233853845 | erot = 3.52021546572331 | epot = -37.4799882832129 | etot = -30.3870904789511 -141000 ekin = 3.48030321137918 | erot = 3.69147952189479 | epot = -37.4842309048151 | etot = -30.3124481715412 -142000 ekin = 3.63349703801688 | erot = 3.72222694231689 | epot = -37.5326170636814 | etot = -30.1768930833476 -143000 ekin = 3.71391772492725 | erot = 3.32855653910442 | epot = -37.5715573506383 | etot = -30.5290830866066 -144000 ekin = 3.59876610372653 | erot = 3.57133292531719 | epot = -37.6083426167156 | etot = -30.4382435876719 -145000 ekin = 3.5512989873801 | erot = 3.38442665443486 | epot = -37.645703742064 | etot = -30.709978100249 -146000 ekin = 3.57274630492877 | erot = 3.74306660671644 | epot = -37.691839929883 | etot = -30.3760270182378 -147000 ekin = 3.5117518000457 | erot = 4.0750620350483 | epot = -37.7115891932223 | etot = -30.1247753581283 -148000 ekin = 3.52194530375138 | erot = 4.22438638639834 | epot = -37.7453589028592 | etot = -29.9990272127095 -149000 ekin = 3.43829227837994 | erot = 4.25032155928027 | epot = -37.7800675049656 | etot = -30.0914536673054 -150000 ekin = 3.39573759305128 | erot = 4.12519198982267 | epot = -37.7779101405858 | etot = -30.2569805577119 -151000 ekin = 3.38494817974853 | erot = 3.91154836764821 | epot = -37.7346130185548 | etot = -30.4381164711581 -152000 ekin = 3.3392823348606 | erot = 3.82420376901226 | epot = -37.692306373128 | etot = -30.5288202692551 -153000 ekin = 3.38955645731951 | erot = 3.72251905459204 | epot = -37.6703717263954 | etot = -30.5582962144839 -154000 ekin = 3.40170171151684 | erot = 3.95270448125714 | epot = -37.678389708439 | etot = -30.323983515665 -155000 ekin = 3.44581188687109 | erot = 3.52528589615975 | epot = -37.7593041359925 | etot = -30.7882063529616 -156000 ekin = 3.55410349285978 | erot = 3.68359553101928 | epot = -37.8946612865558 | etot = -30.6569622626767 -157000 ekin = 3.67740663285557 | erot = 3.73708949692863 | epot = -38.0406477694048 | etot = -30.6261516396206 -158000 ekin = 3.70912292320975 | erot = 3.62418205239296 | epot = -38.1900046609472 | etot = -30.8566996853445 -159000 ekin = 3.68532826191219 | erot = 3.87298071798096 | epot = -38.2928836797074 | etot = -30.7345746998143 -160000 ekin = 3.72002440516707 | erot = 4.11592492943231 | epot = -38.3652902740975 | etot = -30.5293409394981 -161000 ekin = 3.73388863499049 | erot = 4.42836121024192 | epot = -38.4373191354185 | etot = -30.2750692901861 -162000 ekin = 4.02523829931051 | erot = 4.86807694190568 | epot = -38.4975346699526 | etot = -29.6042194287364 -163000 ekin = 4.03311015138293 | erot = 4.78291233450127 | epot = -38.5597523007636 | etot = -29.7437298148794 -164000 ekin = 4.13350042233596 | erot = 5.01454292769814 | epot = -38.5888368946085 | etot = -29.4407935445744 -165000 ekin = 4.25718467214142 | erot = 4.92225725319178 | epot = -38.5829201612761 | etot = -29.4034782359429 -166000 ekin = 4.11013815046467 | erot = 4.53806000830091 | epot = -38.5467907483034 | etot = -29.8985925895378 -167000 ekin = 4.08710467384557 | erot = 4.20997030650441 | epot = -38.4814936158367 | etot = -30.1844186354868 -168000 ekin = 4.03924000036824 | erot = 3.95993274976389 | epot = -38.3759188508994 | etot = -30.3767461007673 -169000 ekin = 3.94917218886625 | erot = 3.65240127094113 | epot = -38.2594355677077 | etot = -30.6578621079003 -170000 ekin = 3.90935554205295 | erot = 3.78797512477882 | epot = -38.1835201359158 | etot = -30.486189469084 -171000 ekin = 3.87732504895437 | erot = 4.28652570004447 | epot = -38.1402484566641 | etot = -29.9763977076653 -172000 ekin = 3.75957929171811 | erot = 4.02272820820135 | epot = -38.1557340618709 | etot = -30.3734265619515 -173000 ekin = 3.55030915228991 | erot = 4.03115995993289 | epot = -38.2480280629193 | etot = -30.6665589506965 -174000 ekin = 3.61281225750305 | erot = 4.30402685904732 | epot = -38.3795080285351 | etot = -30.4626689119848 -175000 ekin = 3.56741376549368 | erot = 4.24945045724327 | epot = -38.512592945838 | etot = -30.695728723101 -176000 ekin = 3.69966296688439 | erot = 4.22673264606626 | epot = -38.613145916328 | etot = -30.6867503033774 -177000 ekin = 3.72329334774794 | erot = 4.3963702174486 | epot = -38.6555013846404 | etot = -30.5358378194439 -178000 ekin = 3.79919357666777 | erot = 4.00194735045323 | epot = -38.66205820756 | etot = -30.860917280439 -179000 ekin = 3.78008346787866 | erot = 4.05267692212517 | epot = -38.6224110467894 | etot = -30.7896506567856 -180000 ekin = 3.84388711467654 | erot = 3.7091612553256 | epot = -38.5399848480518 | etot = -30.9869364780497 -181000 ekin = 3.78854199589324 | erot = 3.43025530256464 | epot = -38.4472679874806 | etot = -31.2284706890227 -182000 ekin = 3.65298336461987 | erot = 3.41446703840053 | epot = -38.3421256904841 | etot = -31.2746752874636 -183000 ekin = 3.57592466495276 | erot = 3.54000226366919 | epot = -38.2342661287445 | etot = -31.1183392001226 -184000 ekin = 3.59097293869165 | erot = 3.49764131752706 | epot = -38.1237685559037 | etot = -31.035154299685 -185000 ekin = 3.59874593561893 | erot = 3.34180949424636 | epot = -38.034561395544 | etot = -31.0940059656787 -186000 ekin = 3.55637392703386 | erot = 3.60010534755649 | epot = -37.9685691221059 | etot = -30.8120898475155 -187000 ekin = 3.30341471869178 | erot = 3.63282669533315 | epot = -37.9082034969873 | etot = -30.9719620829624 -188000 ekin = 3.25151380843724 | erot = 3.41587081506784 | epot = -37.8374520507026 | etot = -31.1700674271975 -189000 ekin = 3.09888859581596 | erot = 3.51324139411321 | epot = -37.7831379378027 | etot = -31.1710079478736 -190000 ekin = 2.93096647890479 | erot = 3.73100049541747 | epot = -37.7090579094218 | etot = -31.0470909350995 -191000 ekin = 2.78845789536297 | erot = 3.59181404756272 | epot = -37.6234731970087 | etot = -31.243201254083 -192000 ekin = 2.6870850400641 | erot = 3.91911783313644 | epot = -37.5268833853882 | etot = -30.9206805121877 -193000 ekin = 2.65091164661283 | erot = 3.82754219131909 | epot = -37.4213833049328 | etot = -30.9429294670009 -194000 ekin = 2.55372434146197 | erot = 3.81228833556049 | epot = -37.3433541779818 | etot = -30.9773415009593 -195000 ekin = 2.54515296633903 | erot = 3.77157425987469 | epot = -37.2550689450338 | etot = -30.93834171882 -196000 ekin = 2.57228739351373 | erot = 3.48448370430651 | epot = -37.1707275909679 | etot = -31.1139564931476 -197000 ekin = 2.47659034250724 | erot = 3.3178807523235 | epot = -37.1125490303325 | etot = -31.3180779355017 -198000 ekin = 2.47817611131603 | erot = 3.41593598489791 | epot = -37.0628542395746 | etot = -31.1687421433607 -199000 ekin = 2.46398696321841 | erot = 3.79330738397075 | epot = -37.0410272717133 | etot = -30.7837329245241 -200000 ekin = 2.66032750534599 | erot = 3.50045834258025 | epot = -37.0560186461539 | etot = -30.8952327982277 -201000 ekin = 2.82925423269706 | erot = 3.87280363693021 | epot = -37.1094527749142 | etot = -30.4073949052869 -202000 ekin = 2.87690134773418 | erot = 3.73724666810618 | epot = -37.1548849140445 | etot = -30.5407368982041 -203000 ekin = 3.09789929071276 | erot = 3.5468763526948 | epot = -37.1913390618664 | etot = -30.5465634184588 -204000 ekin = 3.22497830820396 | erot = 3.52082166300899 | epot = -37.2064645595877 | etot = -30.4606645883747 -205000 ekin = 3.08968228459861 | erot = 3.62768693137644 | epot = -37.2539593887054 | etot = -30.5365901727303 -206000 ekin = 3.11014150174799 | erot = 3.7385678659097 | epot = -37.3166778706671 | etot = -30.4679685030094 -207000 ekin = 3.1829453735337 | erot = 4.25652712659364 | epot = -37.3463184168163 | etot = -29.9068459166889 -208000 ekin = 3.18396090757435 | erot = 4.43896014450647 | epot = -37.3566061410103 | etot = -29.7336850889295 -209000 ekin = 3.31348354672036 | erot = 3.97662877739666 | epot = -37.3764215045059 | etot = -30.0863091803889 -210000 ekin = 3.17486958285111 | erot = 3.68714944924479 | epot = -37.3622513109276 | etot = -30.5002322788317 -211000 ekin = 3.24777381738383 | erot = 3.39112189744184 | epot = -37.3847088569506 | etot = -30.7458131421249 -212000 ekin = 3.1218235472922 | erot = 3.15133571404841 | epot = -37.4262282165351 | etot = -31.1530689551944 -213000 ekin = 3.12323090197305 | erot = 3.03298058440252 | epot = -37.4993866522037 | etot = -31.3431751658281 -214000 ekin = 3.02782055391862 | erot = 3.51893074263816 | epot = -37.6187398888692 | etot = -31.0719885923124 -215000 ekin = 3.08902625374248 | erot = 3.6205495251311 | epot = -37.8003692924877 | etot = -31.0907935136142 -216000 ekin = 3.04029181666715 | erot = 4.36545701920723 | epot = -38.008684651192 | etot = -30.6029358153176 -217000 ekin = 3.11869416684302 | erot = 4.23835788568566 | epot = -38.175518074188 | etot = -30.8184660216593 -218000 ekin = 3.12136726795469 | erot = 3.996273681316 | epot = -38.3382201370156 | etot = -31.2205791877449 -219000 ekin = 3.24749965239936 | erot = 4.03289859762057 | epot = -38.4910930976407 | etot = -31.2106948476207 -220000 ekin = 3.19731650656636 | erot = 4.16726840142139 | epot = -38.6410163306452 | etot = -31.2764314226575 -221000 ekin = 3.14591003185417 | erot = 4.47643673281146 | epot = -38.7807221211561 | etot = -31.1583753564904 -222000 ekin = 3.06194834255762 | erot = 4.40957176775777 | epot = -38.8960295960945 | etot = -31.4245094857791 -223000 ekin = 3.09392792198329 | erot = 4.36929377800849 | epot = -38.9696160320109 | etot = -31.5063943320191 -224000 ekin = 3.18434099924859 | erot = 4.67414126058087 | epot = -39.0019773177328 | etot = -31.1434950579034 -225000 ekin = 3.26887097312568 | erot = 4.32849031089059 | epot = -39.0446790784002 | etot = -31.4473177943839 -226000 ekin = 3.21195731331507 | erot = 5.11387401999727 | epot = -39.0947841174991 | etot = -30.7689527841868 -227000 ekin = 3.12036258026493 | erot = 5.06347912205035 | epot = -39.0762383614625 | etot = -30.8923966591473 -228000 ekin = 3.09996729726211 | erot = 5.29564700287474 | epot = -39.020898871325 | etot = -30.6252845711882 -229000 ekin = 3.038979337959 | erot = 5.24780237112316 | epot = -38.9575212211327 | etot = -30.6707395120505 -230000 ekin = 3.00051887289145 | erot = 4.62162674048173 | epot = -38.9098464143819 | etot = -31.2877008010087 -231000 ekin = 2.91912781370869 | erot = 4.1632154756593 | epot = -38.8503568044397 | etot = -31.7680135150717 -232000 ekin = 2.80548407611273 | erot = 4.26963451717883 | epot = -38.7971045932123 | etot = -31.7219859999207 -233000 ekin = 2.921352071703 | erot = 4.30663886521624 | epot = -38.7943069633022 | etot = -31.5663160263829 -234000 ekin = 2.89875675710069 | erot = 4.15218445741156 | epot = -38.7953536145697 | etot = -31.7444124000574 -235000 ekin = 2.99243729544443 | erot = 3.66858116296991 | epot = -38.7881689836611 | etot = -32.1271505252468 -236000 ekin = 3.05722012426339 | erot = 3.77007572255966 | epot = -38.8307946718327 | etot = -32.0034988250097 -237000 ekin = 2.9379768603675 | erot = 4.00589644921924 | epot = -38.9299465153368 | etot = -31.9860732057501 -238000 ekin = 2.94144352009249 | erot = 3.88111097233611 | epot = -39.049865747263 | etot = -32.2273112548344 -239000 ekin = 3.10382951223872 | erot = 3.96380163382862 | epot = -39.1526703213399 | etot = -32.0850391752726 -240000 ekin = 3.05998182778603 | erot = 4.32395093282876 | epot = -39.2052189603878 | etot = -31.821286199773 -241000 ekin = 3.07091800265519 | erot = 4.10063821004071 | epot = -39.2356744872186 | etot = -32.0641182745227 -242000 ekin = 2.97211136503678 | erot = 4.19271702506008 | epot = -39.2591861941866 | etot = -32.0943578040897 -243000 ekin = 2.88784895332254 | erot = 4.01063377556437 | epot = -39.2721844581365 | etot = -32.3737017292496 -244000 ekin = 2.72034159299268 | erot = 3.94970789536676 | epot = -39.2969463203695 | etot = -32.62689683201 -245000 ekin = 2.73288139378785 | erot = 4.2955252560862 | epot = -39.3467303394195 | etot = -32.3183236895454 -246000 ekin = 2.68282749729222 | erot = 4.4395870918117 | epot = -39.40368508993 | etot = -32.2812705008261 -247000 ekin = 2.73156079717722 | erot = 4.29997633507679 | epot = -39.4831744493475 | etot = -32.4516373170935 -248000 ekin = 2.71615239962783 | erot = 4.48384110145858 | epot = -39.562569036112 | etot = -32.3625755350256 -249000 ekin = 2.72571373834887 | erot = 4.53350194835673 | epot = -39.6161562336933 | etot = -32.3569405469877 -250000 ekin = 2.67302825179687 | erot = 5.17929377781993 | epot = -39.6758534551746 | etot = -31.8235314255578 -251000 ekin = 2.65073658987032 | erot = 5.39364408144152 | epot = -39.7013652486053 | etot = -31.6569845772935 -252000 ekin = 2.81604561937354 | erot = 5.50799647083818 | epot = -39.6939189845584 | etot = -31.3698768943466 -253000 ekin = 2.83629985586584 | erot = 4.91166111825353 | epot = -39.6825773475312 | etot = -31.9346163734119 -254000 ekin = 2.79908189634042 | erot = 4.88281944777358 | epot = -39.6620010988141 | etot = -31.9800997547001 -255000 ekin = 2.84238496514407 | erot = 4.79166487708071 | epot = -39.6680683880921 | etot = -32.0340185458674 -256000 ekin = 2.82611571908345 | erot = 4.38756969310689 | epot = -39.7220228798982 | etot = -32.5083374677078 -257000 ekin = 2.78077325096868 | erot = 4.56426394538529 | epot = -39.765795760232 | etot = -32.420758563878 -258000 ekin = 2.84466353932839 | erot = 4.94939241805623 | epot = -39.7743058264471 | etot = -31.9802498690625 -259000 ekin = 2.82994372921752 | erot = 4.84156348043274 | epot = -39.784508432178 | etot = -32.1130012225277 -260000 ekin = 2.84769599243485 | erot = 4.63369709433915 | epot = -39.8060470464451 | etot = -32.3246539596711 -261000 ekin = 2.87237157835355 | erot = 4.51865061212274 | epot = -39.7979847736534 | etot = -32.4069625831772 -262000 ekin = 2.96750612225969 | erot = 4.57561390426951 | epot = -39.7782660470081 | etot = -32.2351460204789 -263000 ekin = 2.99289365842386 | erot = 4.20953311292942 | epot = -39.745321167764 | etot = -32.5428943964107 -264000 ekin = 3.02610258005876 | erot = 4.41804994162533 | epot = -39.7005266944524 | etot = -32.2563741727683 -265000 ekin = 3.02210011112748 | erot = 4.29011549844086 | epot = -39.6578667285882 | etot = -32.3456511190199 -266000 ekin = 2.95526029973602 | erot = 3.97220133607363 | epot = -39.5863143733948 | etot = -32.6588527375852 -267000 ekin = 2.96306286479385 | erot = 4.39982365552045 | epot = -39.5117362736934 | etot = -32.1488497533791 -268000 ekin = 2.98837918599786 | erot = 4.59043107838108 | epot = -39.4346030266012 | etot = -31.8557927622223 -269000 ekin = 2.92733730866711 | erot = 4.81492520489309 | epot = -39.3017884762548 | etot = -31.5595259626946 -270000 ekin = 2.90335610024265 | erot = 4.98515255872077 | epot = -39.1437745457484 | etot = -31.255265886785 -271000 ekin = 2.87611923369233 | erot = 5.02631285080424 | epot = -38.9919498909518 | etot = -31.0895178064552 -272000 ekin = 2.87770260774598 | erot = 4.83651556609765 | epot = -38.840809395014 | etot = -31.1265912211704 -273000 ekin = 2.77329089721178 | erot = 4.69693225863749 | epot = -38.6610493537943 | etot = -31.190826197945 -274000 ekin = 2.68625637002662 | erot = 4.51669986790576 | epot = -38.4509728982942 | etot = -31.2480166603618 -275000 ekin = 2.60330324454304 | erot = 4.20171703621295 | epot = -38.218249935628 | etot = -31.413229654872 -276000 ekin = 2.5718307631142 | erot = 3.79152446287654 | epot = -38.0174336495133 | etot = -31.6540784235226 -277000 ekin = 2.49975386368567 | erot = 3.59614150828635 | epot = -37.8474968832235 | etot = -31.7516015112514 -278000 ekin = 2.46398069339708 | erot = 3.65098267442642 | epot = -37.6582057642293 | etot = -31.5432423964058 -279000 ekin = 2.48339824565313 | erot = 3.67548575635034 | epot = -37.5048702413578 | etot = -31.3459862393544 -280000 ekin = 2.53376634761126 | erot = 3.55656380463981 | epot = -37.3937621487776 | etot = -31.3034319965265 -281000 ekin = 2.67002406168562 | erot = 3.81689537677424 | epot = -37.3207483356567 | etot = -30.8338288971968 -282000 ekin = 2.63534042744473 | erot = 3.62617225051185 | epot = -37.2561498174831 | etot = -30.9946371395265 -283000 ekin = 2.62204960593212 | erot = 3.60063437351288 | epot = -37.1865464899413 | etot = -30.9638625104963 -284000 ekin = 2.67681575008792 | erot = 3.61566503901022 | epot = -37.1459845078296 | etot = -30.8535037187314 -285000 ekin = 2.71360352201124 | erot = 3.48822466196448 | epot = -37.1436040722676 | etot = -30.9417758882919 -286000 ekin = 2.72409949367872 | erot = 3.69046973300093 | epot = -37.1515114688671 | etot = -30.7369422421875 -287000 ekin = 2.78141221541724 | erot = 3.56169254019551 | epot = -37.1836412585712 | etot = -30.8405365029585 -288000 ekin = 2.93111949257215 | erot = 3.85252275716863 | epot = -37.2722312757955 | etot = -30.4885890260547 -289000 ekin = 3.22039073654111 | erot = 3.65796134125561 | epot = -37.4105935842029 | etot = -30.5322415064062 -290000 ekin = 3.45543672952173 | erot = 3.63587074171862 | epot = -37.5601919395408 | etot = -30.4688844683004 -291000 ekin = 3.52760878967904 | erot = 4.20430698093704 | epot = -37.7322836777774 | etot = -30.0003679071614 -292000 ekin = 3.68972381818918 | erot = 4.12076553978675 | epot = -37.9100323199299 | etot = -30.099542961954 -293000 ekin = 3.83177225674866 | erot = 4.37726484522711 | epot = -38.0821109906698 | etot = -29.873073888694 -294000 ekin = 4.06640459910184 | erot = 3.74462680595312 | epot = -38.1926156973086 | etot = -30.3815842922536 -295000 ekin = 4.21784736111051 | erot = 3.82616484716773 | epot = -38.2890286287626 | etot = -30.2450164204843 -296000 ekin = 4.26440738773642 | erot = 3.95694734709946 | epot = -38.3824567525617 | etot = -30.1611020177258 -297000 ekin = 4.04618321058694 | erot = 4.11344152769738 | epot = -38.4823151027029 | etot = -30.3226903644186 -298000 ekin = 4.04534420229638 | erot = 4.08413503201913 | epot = -38.5648464298593 | etot = -30.4353671955438 -299000 ekin = 4.05890996735844 | erot = 4.75454163668528 | epot = -38.6394632376441 | etot = -29.8260116336004 -300000 ekin = 4.0635552245577 | erot = 4.46292256841634 | epot = -38.7062117520834 | etot = -30.1797339591093 -301000 ekin = 4.01853385887666 | erot = 4.67242188374991 | epot = -38.7555551980346 | etot = -30.064599455408 -302000 ekin = 3.97170308302892 | erot = 4.62245717998414 | epot = -38.7884989680144 | etot = -30.1943387050014 -303000 ekin = 4.00670279913505 | erot = 4.89772983741924 | epot = -38.7992363136571 | etot = -29.8948036771028 -304000 ekin = 3.81374525151675 | erot = 4.65389365987343 | epot = -38.8327396351168 | etot = -30.3651007237266 -305000 ekin = 3.70792918499057 | erot = 4.53646691129898 | epot = -38.8671341843094 | etot = -30.6227380880198 -306000 ekin = 3.5851913585686 | erot = 4.40317156262038 | epot = -38.8961174826079 | etot = -30.9077545614189 -307000 ekin = 3.52830601019323 | erot = 4.12955816022915 | epot = -38.9381266871204 | etot = -31.280262516698 -308000 ekin = 3.37444573697906 | erot = 3.65266283146944 | epot = -38.9820449321947 | etot = -31.9549363637462 -309000 ekin = 3.29877896595899 | erot = 4.06788139443835 | epot = -39.036569619858 | etot = -31.6699092594607 -310000 ekin = 3.27216182566105 | erot = 3.86752279813193 | epot = -39.0649343092174 | etot = -31.9252496854244 -311000 ekin = 3.26050147382305 | erot = 3.90928978323582 | epot = -39.0580520931937 | etot = -31.8882608361348 -312000 ekin = 3.18483009089521 | erot = 3.90959546619214 | epot = -39.0257212693581 | etot = -31.9312957122708 -313000 ekin = 3.09609326591795 | erot = 3.75025646421262 | epot = -38.9535227577839 | etot = -32.1071730276533 -314000 ekin = 2.95184537018542 | erot = 4.07381717812341 | epot = -38.8888909934783 | etot = -31.8632284451695 -315000 ekin = 2.92238623527567 | erot = 3.96815066682739 | epot = -38.8370494801768 | etot = -31.9465125780737 -316000 ekin = 2.71301507861596 | erot = 3.80807978932931 | epot = -38.799834574398 | etot = -32.2787397064527 -317000 ekin = 2.71357150367647 | erot = 4.15190966526565 | epot = -38.7626719044115 | etot = -31.8971907354694 -318000 ekin = 2.62158267835359 | erot = 4.27134701113436 | epot = -38.7271070788676 | etot = -31.8341773893796 -319000 ekin = 2.55366548062862 | erot = 4.41350408683203 | epot = -38.7297464727616 | etot = -31.7625769053009 -320000 ekin = 2.43397240538545 | erot = 4.29070167476848 | epot = -38.7203908826319 | etot = -31.995716802478 -321000 ekin = 2.4091696193894 | erot = 4.08120981437134 | epot = -38.7041016741435 | etot = -32.2137222403828 -322000 ekin = 2.40921951438691 | erot = 3.84656254092884 | epot = -38.6896664254558 | etot = -32.4338843701401 -323000 ekin = 2.47763175846149 | erot = 3.74024157191534 | epot = -38.6582034756258 | etot = -32.440330145249 -324000 ekin = 2.50557286685258 | erot = 3.62726015904489 | epot = -38.6277589097223 | etot = -32.4949258838248 -325000 ekin = 2.46128003790469 | erot = 3.30955838055057 | epot = -38.6182210526501 | etot = -32.8473826341949 -326000 ekin = 2.5036042222413 | erot = 3.11309077075945 | epot = -38.6155228491478 | etot = -32.998827856147 -327000 ekin = 2.58559564340014 | erot = 3.03172964208485 | epot = -38.6235874334492 | etot = -33.0062621479642 -328000 ekin = 2.7498426607985 | erot = 3.02808338407904 | epot = -38.6550386035095 | etot = -32.8771125586319 -329000 ekin = 2.91966436364517 | erot = 2.97144348177553 | epot = -38.6820454853232 | etot = -32.7909376399025 -330000 ekin = 3.01494295487831 | erot = 3.44138384990523 | epot = -38.7383158304586 | etot = -32.2819890256751 -331000 ekin = 3.02442201542035 | erot = 3.78657407910216 | epot = -38.7939596216321 | etot = -31.9829635271096 -332000 ekin = 3.04445691127442 | erot = 3.8278890195312 | epot = -38.8517978078766 | etot = -31.979451877071 -333000 ekin = 3.03465557138406 | erot = 3.68623317701473 | epot = -38.9019287356726 | etot = -32.1810399872738 -334000 ekin = 2.98091475863421 | erot = 3.87909097065042 | epot = -38.9429458678105 | etot = -32.0829401385258 -335000 ekin = 3.18730692360931 | erot = 3.9229815323581 | epot = -38.9915367606724 | etot = -31.881248304705 -336000 ekin = 3.28082580011883 | erot = 4.25501923477972 | epot = -39.0382949038811 | etot = -31.5024498689825 -337000 ekin = 3.33075954016498 | erot = 4.58632261209064 | epot = -39.0662594017922 | etot = -31.1491772495366 -338000 ekin = 3.31328438683345 | erot = 4.17966745642974 | epot = -39.0415239975115 | etot = -31.5485721542483 -339000 ekin = 3.33917527804133 | erot = 4.28130062815462 | epot = -38.9842917012714 | etot = -31.3638157950755 -340000 ekin = 3.33492148280262 | erot = 4.35651035139101 | epot = -38.8943885223068 | etot = -31.2029566881131 -341000 ekin = 3.34614172096363 | erot = 4.05115720989153 | epot = -38.7823758155587 | etot = -31.3850768847036 -342000 ekin = 3.34251507796678 | erot = 4.42814474655728 | epot = -38.6331517957714 | etot = -30.8624919712473 -343000 ekin = 3.20631341754612 | erot = 3.78967989344564 | epot = -38.4960486393224 | etot = -31.5000553283306 -344000 ekin = 3.07148244251153 | erot = 3.87583965670226 | epot = -38.3948328820768 | etot = -31.447510782863 -345000 ekin = 3.09789874291703 | erot = 3.99460565240904 | epot = -38.3201974875894 | etot = -31.2276930922633 -346000 ekin = 3.02500081268322 | erot = 3.91508207831951 | epot = -38.27506306136 | etot = -31.3349801703573 -347000 ekin = 2.94406849477762 | erot = 3.8622967016244 | epot = -38.2289722622904 | etot = -31.4226070658884 -348000 ekin = 2.95641250006426 | erot = 3.72625853383772 | epot = -38.1919210104045 | etot = -31.5092499765026 -349000 ekin = 3.03918076184473 | erot = 3.94202050743586 | epot = -38.1810668298085 | etot = -31.1998655605279 -350000 ekin = 3.09062612520389 | erot = 3.91215331884812 | epot = -38.2023245264386 | etot = -31.1995450823866 -351000 ekin = 3.13831719496464 | erot = 3.99916602553218 | epot = -38.2111529945909 | etot = -31.0736697740941 -352000 ekin = 3.10196313130342 | erot = 3.92254342354138 | epot = -38.2543166357448 | etot = -31.2298100809 -353000 ekin = 3.17266611312433 | erot = 3.89473509639757 | epot = -38.3205511283306 | etot = -31.2531499188087 -354000 ekin = 3.20288707130886 | erot = 4.38957454856396 | epot = -38.3888699269268 | etot = -30.796408307054 -355000 ekin = 3.1596595759597 | erot = 4.27393537405652 | epot = -38.4369161779509 | etot = -31.0033212279347 -356000 ekin = 3.0196784402613 | erot = 4.46559381130417 | epot = -38.4622452099032 | etot = -30.9769729583378 -357000 ekin = 2.97836465744993 | erot = 4.24123654485003 | epot = -38.4340474220209 | etot = -31.214446219721 -358000 ekin = 2.90298621775703 | erot = 4.00214290087722 | epot = -38.3669225243923 | etot = -31.4617934057581 -359000 ekin = 2.89703951576627 | erot = 3.75540528896982 | epot = -38.2596281019022 | etot = -31.6071832971661 -360000 ekin = 2.89517468979402 | erot = 3.69844688179083 | epot = -38.1408983158931 | etot = -31.5472767443082 -361000 ekin = 2.80138616808295 | erot = 3.38323529451502 | epot = -38.0246589917391 | etot = -31.8400375291411 -362000 ekin = 2.77162168417612 | erot = 2.91331523066537 | epot = -37.9398868290149 | etot = -32.2549499141734 -363000 ekin = 2.78539815378433 | erot = 2.68460040337589 | epot = -37.8665635409938 | etot = -32.3965649838336 -364000 ekin = 2.6806781219229 | erot = 2.78677391239236 | epot = -37.7617899033784 | etot = -32.2943378690631 -365000 ekin = 2.54070043685876 | erot = 2.83653994835753 | epot = -37.6554311404474 | etot = -32.2781907552311 -366000 ekin = 2.41606481092138 | erot = 2.86609766611192 | epot = -37.5516282283376 | etot = -32.2694657513043 -367000 ekin = 2.46811866465482 | erot = 3.34221140329 | epot = -37.4475028758826 | etot = -31.6371728079378 -368000 ekin = 2.42926223365494 | erot = 3.33046663396725 | epot = -37.3674460967945 | etot = -31.6077172291723 -369000 ekin = 2.43816169312792 | erot = 3.26459431026916 | epot = -37.3019788371043 | etot = -31.5992228337072 -370000 ekin = 2.46038177337525 | erot = 3.10066469966251 | epot = -37.2626057339964 | etot = -31.7015592609586 -371000 ekin = 2.44062438526228 | erot = 2.87778487491551 | epot = -37.2539180634397 | etot = -31.9355088032619 -372000 ekin = 2.4119643832672 | erot = 3.07515188922145 | epot = -37.3089635753533 | etot = -31.8218473028647 -373000 ekin = 2.48050565170775 | erot = 3.18196875652298 | epot = -37.4397878357735 | etot = -31.7773134275428 -374000 ekin = 2.63530688061921 | erot = 3.59156982435214 | epot = -37.5884648424034 | etot = -31.3615881374321 -375000 ekin = 2.68283894448257 | erot = 3.3245108406823 | epot = -37.7715422578285 | etot = -31.7641924726636 -376000 ekin = 2.79488034579907 | erot = 3.22988532668875 | epot = -38.0009039102152 | etot = -31.9761382377273 -377000 ekin = 2.97793932778636 | erot = 3.1487944738539 | epot = -38.2360750185572 | etot = -32.1093412169169 -378000 ekin = 3.04959845592823 | erot = 3.49481966296083 | epot = -38.5013695235687 | etot = -31.9569514046797 -379000 ekin = 3.19106410727104 | erot = 3.36561045250103 | epot = -38.7688607813371 | etot = -32.2121862215651 -380000 ekin = 3.25183572215722 | erot = 3.58875776192795 | epot = -39.0288452181148 | etot = -32.1882517340297 -381000 ekin = 3.33794215221589 | erot = 3.69339177566719 | epot = -39.3017064605086 | etot = -32.2703725326255 -382000 ekin = 3.49270190624137 | erot = 3.86829998834039 | epot = -39.5268729273469 | etot = -32.1658710327651 -383000 ekin = 3.55662169084774 | erot = 3.53333329088007 | epot = -39.726779107516 | etot = -32.6368241257882 -384000 ekin = 3.69351012028544 | erot = 3.28268730044336 | epot = -39.8789874723582 | etot = -32.9027900516294 -385000 ekin = 3.68733706037504 | erot = 3.68055641648011 | epot = -39.999883925349 | etot = -32.6319904484938 -386000 ekin = 3.71694831249284 | erot = 3.79434784508062 | epot = -40.0869801892988 | etot = -32.5756840317253 -387000 ekin = 3.76861509268673 | erot = 3.88558369375086 | epot = -40.1715737743675 | etot = -32.5173749879299 -388000 ekin = 3.8301760688337 | erot = 4.20859412334347 | epot = -40.2007323597247 | etot = -32.1619621675475 -389000 ekin = 3.86768485031758 | erot = 3.99003783907099 | epot = -40.1899129305042 | etot = -32.3321902411156 -390000 ekin = 3.97485559059841 | erot = 3.73907035926306 | epot = -40.1534652302146 | etot = -32.4395392803531 -391000 ekin = 3.99255423920738 | erot = 3.459854141016 | epot = -40.0955220791989 | etot = -32.6431136989755 -392000 ekin = 4.01983776245668 | erot = 3.684257426475 | epot = -39.9999647918604 | etot = -32.2958696029287 -393000 ekin = 4.02356764424247 | erot = 3.83787437414721 | epot = -39.8549016020689 | etot = -31.9934595836793 -394000 ekin = 3.93980876114322 | erot = 3.99211744164119 | epot = -39.7011477670266 | etot = -31.7692215642422 -395000 ekin = 4.11174368478723 | erot = 3.75033473410246 | epot = -39.5451859148434 | etot = -31.6831074959538 -396000 ekin = 4.20376876107167 | erot = 3.67040632781357 | epot = -39.394880998087 | etot = -31.5207059092017 -397000 ekin = 4.13633572842997 | erot = 3.65151581957605 | epot = -39.2564297317577 | etot = -31.4685781837517 -398000 ekin = 4.13905245601627 | erot = 3.71620600673367 | epot = -39.093596770216 | etot = -31.2383383074661 -399000 ekin = 4.10332411545528 | erot = 3.71374971681591 | epot = -38.9205234935042 | etot = -31.103449661233 -400000 ekin = 4.06766016908479 | erot = 3.42139504654381 | epot = -38.7497473150009 | etot = -31.2606920993723 -401000 ekin = 3.97284164111999 | erot = 3.81120481171761 | epot = -38.6001977504163 | etot = -30.8161512975787 -402000 ekin = 3.90587383547465 | erot = 3.53418826218585 | epot = -38.4681757167877 | etot = -31.0281136191272 -403000 ekin = 3.91259869514561 | erot = 3.63738639184103 | epot = -38.3230308363684 | etot = -30.7730457493818 -404000 ekin = 3.79936006877832 | erot = 3.32641249272552 | epot = -38.2009092385689 | etot = -31.0751366770651 -405000 ekin = 3.8251759680116 | erot = 3.13064904024261 | epot = -38.1553776059004 | etot = -31.1995525976462 -406000 ekin = 3.73725599382609 | erot = 3.08306268157751 | epot = -38.1316917306566 | etot = -31.311373055253 -407000 ekin = 3.726517750459 | erot = 3.09861818078622 | epot = -38.1634910279953 | etot = -31.3383550967501 -408000 ekin = 3.79931976439459 | erot = 3.25718386016374 | epot = -38.2217683212397 | etot = -31.1652646966814 -409000 ekin = 3.95093187918724 | erot = 3.4395040977601 | epot = -38.2689453197333 | etot = -30.8785093427859 -410000 ekin = 4.07121708138889 | erot = 3.83760071106058 | epot = -38.3189798432044 | etot = -30.4101620507549 -411000 ekin = 4.23307978558165 | erot = 3.98162063698057 | epot = -38.3721329673504 | etot = -30.1574325447882 -412000 ekin = 4.241170808143 | erot = 3.99737193476948 | epot = -38.4124767699443 | etot = -30.1739340270318 -413000 ekin = 4.23580670923547 | erot = 3.8106439850279 | epot = -38.4212920990952 | etot = -30.3748414048318 -414000 ekin = 4.27445938143083 | erot = 3.9812454132049 | epot = -38.4106571527341 | etot = -30.1549523580983 -415000 ekin = 4.38899479005091 | erot = 3.80279226112388 | epot = -38.3596783722964 | etot = -30.1678913211216 -416000 ekin = 4.45628965411063 | erot = 3.63102956113277 | epot = -38.3042311126166 | etot = -30.2169118973732 -417000 ekin = 4.49028461121067 | erot = 3.62754419665983 | epot = -38.25831980893 | etot = -30.1404910010595 -418000 ekin = 4.45936601962003 | erot = 3.71144506663837 | epot = -38.1813464675297 | etot = -30.0105353812713 -419000 ekin = 4.38379837521008 | erot = 3.33513327030905 | epot = -38.0724868069419 | etot = -30.3535551614228 -420000 ekin = 4.283111933024 | erot = 3.09826419668605 | epot = -37.9370678690097 | etot = -30.5556917392996 -421000 ekin = 4.152480975106 | erot = 3.56237827808224 | epot = -37.7709210423883 | etot = -30.0560617892 -422000 ekin = 3.95490687211588 | erot = 3.47480957997332 | epot = -37.5854884820709 | etot = -30.1557720299817 -423000 ekin = 3.91714305790356 | erot = 3.4847628632339 | epot = -37.3949936437694 | etot = -29.9930877226319 -424000 ekin = 3.84213202460288 | erot = 3.52777059768033 | epot = -37.2158434462617 | etot = -29.8459408239785 -425000 ekin = 3.71924289661388 | erot = 3.33663609660611 | epot = -37.072252600123 | etot = -30.016373606903 -426000 ekin = 3.64441997260647 | erot = 3.36227935441014 | epot = -36.9667678357551 | etot = -29.9600685087385 -427000 ekin = 3.75655721345781 | erot = 3.37897054079373 | epot = -36.8611280898055 | etot = -29.7256003355539 -428000 ekin = 3.74409443646521 | erot = 3.1773287235424 | epot = -36.742715037602 | etot = -29.8212918775944 -429000 ekin = 3.6632902831786 | erot = 2.78764787478687 | epot = -36.6486255145436 | etot = -30.1976873565782 -430000 ekin = 3.62135290496445 | erot = 2.6733797516058 | epot = -36.560604151542 | etot = -30.2658714949717 -431000 ekin = 3.61616361793053 | erot = 2.69754710014203 | epot = -36.506732939117 | etot = -30.1930222210445 -432000 ekin = 3.49552617760825 | erot = 3.08491352170465 | epot = -36.485170074763 | etot = -29.9047303754501 -433000 ekin = 3.58020816083944 | erot = 2.88002256286314 | epot = -36.5217696117553 | etot = -30.0615388880528 -434000 ekin = 3.59867849318971 | erot = 3.0840797331355 | epot = -36.6202495320039 | etot = -29.9374913056787 -435000 ekin = 3.67331527289036 | erot = 3.42657552434419 | epot = -36.7488916307825 | etot = -29.6490008335479 -436000 ekin = 3.82088042289272 | erot = 3.65447442369897 | epot = -36.9085622220517 | etot = -29.43320737546 -437000 ekin = 3.86869421673766 | erot = 3.95470287079859 | epot = -37.0720316005957 | etot = -29.2486345130595 -438000 ekin = 4.11090595842083 | erot = 3.77540801446838 | epot = -37.2088542252226 | etot = -29.3225402523333 -439000 ekin = 4.12926159073602 | erot = 4.06917140325885 | epot = -37.351759051221 | etot = -29.1533260572261 -440000 ekin = 4.09029177261524 | erot = 4.14981299565281 | epot = -37.4912988817269 | etot = -29.2511941134588 -441000 ekin = 4.14485979348682 | erot = 4.37283240826395 | epot = -37.6181493098546 | etot = -29.1004571081038 -442000 ekin = 4.12304009572841 | erot = 4.39045893698217 | epot = -37.7155315750664 | etot = -29.2020325423558 -443000 ekin = 4.23471751438731 | erot = 4.14989601608928 | epot = -37.768614271265 | etot = -29.3840007407884 -444000 ekin = 4.35772646838224 | erot = 4.52232474512897 | epot = -37.7816885908053 | etot = -28.9016373772941 -445000 ekin = 4.39118784053262 | erot = 4.66570824296109 | epot = -37.7439950146598 | etot = -28.6870989311661 -446000 ekin = 4.39675921765031 | erot = 4.46936063153376 | epot = -37.6960851354907 | etot = -28.8299652863066 -447000 ekin = 4.35336664890442 | erot = 4.44173113672769 | epot = -37.6140263912413 | etot = -28.8189286056092 -448000 ekin = 4.28498441172979 | erot = 4.19781838322426 | epot = -37.5090341348627 | etot = -29.0262313399087 -449000 ekin = 4.31763982219652 | erot = 4.52832551746764 | epot = -37.4084017454329 | etot = -28.5624364057687 -450000 ekin = 4.34138928411261 | erot = 4.44258564037432 | epot = -37.3062489259438 | etot = -28.5222740014569 -451000 ekin = 4.30985185878605 | erot = 4.23825662962946 | epot = -37.1459619150061 | etot = -28.5978534265906 -452000 ekin = 4.32592045036098 | erot = 3.8660276663028 | epot = -36.9847035634508 | etot = -28.792755446787 -453000 ekin = 4.32845268851063 | erot = 3.54171363095618 | epot = -36.8340779762824 | etot = -28.9639116568156 -454000 ekin = 4.31011457813703 | erot = 3.79537837348597 | epot = -36.7199830616559 | etot = -28.6144901100328 -455000 ekin = 4.29550433639214 | erot = 3.85241036204668 | epot = -36.6489739160371 | etot = -28.5010592175982 -456000 ekin = 4.37032742709196 | erot = 4.00721124204773 | epot = -36.6190063800956 | etot = -28.2414677109559 -457000 ekin = 4.36426470286789 | erot = 3.85637152044941 | epot = -36.5969553476853 | etot = -28.376319124368 -458000 ekin = 4.32567014378617 | erot = 3.50123530464575 | epot = -36.5630453883135 | etot = -28.7361399398816 -459000 ekin = 4.3893381573867 | erot = 3.57401843708546 | epot = -36.5693343587042 | etot = -28.605977764232 -460000 ekin = 4.31317855607494 | erot = 4.09613513000612 | epot = -36.6229031356536 | etot = -28.2135894495725 -461000 ekin = 4.31811012640179 | erot = 4.38273826542215 | epot = -36.70247802377 | etot = -28.0016296319461 -462000 ekin = 4.3366863877001 | erot = 4.51374491218817 | epot = -36.8227361919449 | etot = -27.9723048920566 -463000 ekin = 4.27564269849664 | erot = 4.86202296781303 | epot = -36.9415310835084 | etot = -27.8038654171987 -464000 ekin = 4.25704856573543 | erot = 4.74085846897256 | epot = -37.0390079052471 | etot = -28.0411008705391 -465000 ekin = 4.27536374407092 | erot = 4.49932366093905 | epot = -37.1090432428533 | etot = -28.3343558378433 -466000 ekin = 4.30607368146068 | erot = 4.23786653917903 | epot = -37.1491605127936 | etot = -28.6052202921539 -467000 ekin = 4.2491978620046 | erot = 4.12771930877699 | epot = -37.1714598423964 | etot = -28.7945426716148 -468000 ekin = 4.39683218085591 | erot = 3.85228521386559 | epot = -37.2088712844973 | etot = -28.9597538897758 -469000 ekin = 4.64124419278982 | erot = 3.80754439193721 | epot = -37.276730222032 | etot = -28.8279416373049 -470000 ekin = 4.66178408905675 | erot = 3.92065938428513 | epot = -37.3876740781875 | etot = -28.8052306048457 -471000 ekin = 4.75392904131986 | erot = 4.24739494727095 | epot = -37.5007122646075 | etot = -28.4993882760167 -472000 ekin = 4.78287126449292 | erot = 4.29738258008793 | epot = -37.5977046601011 | etot = -28.5174508155202 -473000 ekin = 4.83746609770183 | erot = 4.38666527032485 | epot = -37.6671790710826 | etot = -28.4430477030559 -474000 ekin = 4.79054197671376 | erot = 4.34169424272138 | epot = -37.6856820094293 | etot = -28.5534457899942 -475000 ekin = 4.83235787688145 | erot = 4.21788406575012 | epot = -37.6508263787861 | etot = -28.6005844361546 -476000 ekin = 4.77650421806813 | erot = 4.23519664592598 | epot = -37.5559363402036 | etot = -28.5442354762095 -477000 ekin = 4.70149228687153 | erot = 3.94955206004049 | epot = -37.4316333722383 | etot = -28.7805890253263 -478000 ekin = 4.65828612344613 | erot = 3.52306589214554 | epot = -37.3056353897912 | etot = -29.1242833741995 -479000 ekin = 4.49034904671755 | erot = 3.69691237093679 | epot = -37.1645007343033 | etot = -28.977239316649 -480000 ekin = 4.42035953830873 | erot = 3.62614880736063 | epot = -36.9855336534948 | etot = -28.9390253078254 -481000 ekin = 4.29236052675552 | erot = 3.46283113670755 | epot = -36.778837676618 | etot = -29.0236460131549 -482000 ekin = 4.24695006747703 | erot = 3.64617122659715 | epot = -36.5783264764331 | etot = -28.685205182359 -483000 ekin = 4.27724439911399 | erot = 3.65906944039054 | epot = -36.4031794376627 | etot = -28.4668655981582 -484000 ekin = 4.2785974211617 | erot = 3.80998418987604 | epot = -36.2601336102694 | etot = -28.1715519992317 -485000 ekin = 4.21291837199932 | erot = 3.8427823044223 | epot = -36.141503315863 | etot = -28.0858026394413 -486000 ekin = 3.9839252640706 | erot = 3.69687119417294 | epot = -36.0420007851875 | etot = -28.3612043269439 -487000 ekin = 3.87685523954227 | erot = 3.52087214489094 | epot = -35.9790179936878 | etot = -28.5812906092545 -488000 ekin = 3.74675884240029 | erot = 3.80072807052997 | epot = -35.9652058586033 | etot = -28.417718945673 -489000 ekin = 3.61099051841834 | erot = 4.09702697313287 | epot = -35.9887686799326 | etot = -28.2807511883814 -490000 ekin = 3.72073699277815 | erot = 3.89157882585025 | epot = -36.0103724524783 | etot = -28.3980566338499 -491000 ekin = 3.72740917275115 | erot = 4.01795497893002 | epot = -36.0292354570353 | etot = -28.2838713053542 -492000 ekin = 3.67547789628858 | erot = 3.85969822517316 | epot = -36.0430681478948 | etot = -28.507892026433 -493000 ekin = 3.65198421841226 | erot = 3.75518718738361 | epot = -36.0824152706771 | etot = -28.6752438648813 -494000 ekin = 3.4852821998486 | erot = 3.8153550877854 | epot = -36.1423710455837 | etot = -28.8417337579497 -495000 ekin = 3.31359070882208 | erot = 4.11558724766118 | epot = -36.2268684383707 | etot = -28.7976904818874 -496000 ekin = 3.27798311005969 | erot = 3.88806115727323 | epot = -36.3363270902379 | etot = -29.170282822905 -497000 ekin = 3.23000081873816 | erot = 4.5315385178341 | epot = -36.481720183114 | etot = -28.7201808465418 -498000 ekin = 3.35490986062535 | erot = 4.76314991175258 | epot = -36.6514686581236 | etot = -28.5334088857457 -499000 ekin = 3.39102564180502 | erot = 4.99058516868934 | epot = -36.8025368986548 | etot = -28.4209260881604 -500000 ekin = 3.44319922277998 | erot = 4.29432196305736 | epot = -36.9177193599231 | etot = -29.1801981740858 -501000 ekin = 3.47746008955509 | erot = 4.289941738028 | epot = -37.0187053512324 | etot = -29.2513035236494 -502000 ekin = 3.58696948456752 | erot = 4.55410136617418 | epot = -37.1018103829437 | etot = -28.960739532202 -503000 ekin = 3.68317380855592 | erot = 4.60652443433648 | epot = -37.1620776601797 | etot = -28.8723794172873 -504000 ekin = 3.68852053014443 | erot = 4.67783023002264 | epot = -37.2052759454199 | etot = -28.8389251852528 -505000 ekin = 3.88723268453866 | erot = 4.53079850437663 | epot = -37.2950608294683 | etot = -28.877029640553 -506000 ekin = 3.80925396925163 | erot = 4.47086505886218 | epot = -37.3479933337838 | etot = -29.06787430567 -507000 ekin = 3.73248519551991 | erot = 4.21393839264144 | epot = -37.4256513139284 | etot = -29.4792277257671 -508000 ekin = 3.80672760184063 | erot = 3.93708079377005 | epot = -37.4951091449467 | etot = -29.751300749336 -509000 ekin = 3.80086991164608 | erot = 3.74333566662504 | epot = -37.5406480313395 | etot = -29.9964424530683 -510000 ekin = 3.89850649197978 | erot = 3.97775581109505 | epot = -37.5934385426631 | etot = -29.7171762395883 -511000 ekin = 3.81393185765464 | erot = 4.00469160928647 | epot = -37.6349932199755 | etot = -29.8163697530344 -512000 ekin = 3.7684396284637 | erot = 4.34524756747826 | epot = -37.6787808921542 | etot = -29.5650936962122 -513000 ekin = 3.70769437024747 | erot = 4.19222442242684 | epot = -37.7114576947707 | etot = -29.8115389020964 -514000 ekin = 3.65606306228176 | erot = 4.64296237641028 | epot = -37.7095823242883 | etot = -29.4105568855962 -515000 ekin = 3.5052281855745 | erot = 4.47916848114099 | epot = -37.6783049637298 | etot = -29.6939082970143 -516000 ekin = 3.59266443877101 | erot = 5.02978018029494 | epot = -37.6477009850688 | etot = -29.0252563660028 -517000 ekin = 3.53729866959058 | erot = 4.95641997732805 | epot = -37.644541266991 | etot = -29.1508226200724 -518000 ekin = 3.55341695305132 | erot = 4.57512459674255 | epot = -37.6532745224308 | etot = -29.5247329726369 -519000 ekin = 3.61605940841961 | erot = 4.59842321288953 | epot = -37.7181887221249 | etot = -29.5037061008158 -520000 ekin = 3.66003580736891 | erot = 4.52802897844102 | epot = -37.8184531846622 | etot = -29.6303883988522 -521000 ekin = 3.57990395101936 | erot = 4.58686564429493 | epot = -37.9529160430901 | etot = -29.7861464477758 -522000 ekin = 3.58721017350486 | erot = 4.78958389957763 | epot = -38.1056938634054 | etot = -29.7288997903229 -523000 ekin = 3.7455374895203 | erot = 4.82242710318161 | epot = -38.249659851946 | etot = -29.6816952592441 -524000 ekin = 3.8367296557297 | erot = 5.1780625575552 | epot = -38.3420385705452 | etot = -29.3272463572603 -525000 ekin = 3.97426514986068 | erot = 5.13820563111667 | epot = -38.4306455211977 | etot = -29.3181747402204 -526000 ekin = 4.03278131821146 | erot = 4.61480893928539 | epot = -38.4813375347266 | etot = -29.8337472772297 -527000 ekin = 4.15303805139338 | erot = 4.03339974605316 | epot = -38.4813261438674 | etot = -30.2948883464208 -528000 ekin = 4.34085606106391 | erot = 3.63416049936053 | epot = -38.4621670653444 | etot = -30.4871505049199 -529000 ekin = 4.53593485604709 | erot = 3.72087643644205 | epot = -38.417501648356 | etot = -30.1606903558668 -530000 ekin = 4.65836945322522 | erot = 3.5823370050418 | epot = -38.3861765288022 | etot = -30.1454700705352 -531000 ekin = 4.66519878740321 | erot = 3.41094947734083 | epot = -38.3363103504893 | etot = -30.2601620857452 -532000 ekin = 4.80041164317288 | erot = 3.07760528500134 | epot = -38.3151265786575 | etot = -30.4371096504833 -533000 ekin = 4.73180745168947 | erot = 3.06230961560373 | epot = -38.3468719461379 | etot = -30.5527548788447 -534000 ekin = 4.77276572097011 | erot = 3.01963113043202 | epot = -38.4024212860539 | etot = -30.6100244346518 -535000 ekin = 4.8569392849477 | erot = 2.8251632104728 | epot = -38.5360450508862 | etot = -30.8539425554657 -536000 ekin = 4.79265980947574 | erot = 2.9077544610961 | epot = -38.7196748122557 | etot = -31.0192605416839 -537000 ekin = 4.8694795576244 | erot = 3.00989555981224 | epot = -38.9076102830991 | etot = -31.0282351656625 -538000 ekin = 5.00269155741106 | erot = 2.68875189029915 | epot = -39.0473675460742 | etot = -31.355924098364 -539000 ekin = 4.98226102919721 | erot = 2.9218882996937 | epot = -39.1655668480607 | etot = -31.2614175191698 -540000 ekin = 4.99147016878216 | erot = 3.35574385805742 | epot = -39.2596960810253 | etot = -30.9124820541857 -541000 ekin = 4.92725844601428 | erot = 3.28345034188319 | epot = -39.3089899760125 | etot = -31.098281188115 -542000 ekin = 4.77242859226853 | erot = 3.31966912230266 | epot = -39.290238437105 | etot = -31.1981407225338 -543000 ekin = 4.65726157165086 | erot = 3.56099171692955 | epot = -39.1715392323124 | etot = -30.953285943732 -544000 ekin = 4.75158561074879 | erot = 2.98586301386342 | epot = -39.0000211966266 | etot = -31.2625725720144 -545000 ekin = 4.71389651780192 | erot = 3.29722166624284 | epot = -38.8124009343347 | etot = -30.8012827502899 -546000 ekin = 4.59452933616211 | erot = 3.65785900566388 | epot = -38.6597531372896 | etot = -30.4073647954636 -547000 ekin = 4.49485576841329 | erot = 3.52227156689634 | epot = -38.5261493757316 | etot = -30.509022040422 -548000 ekin = 4.49472654055115 | erot = 3.49603087938245 | epot = -38.3944216290951 | etot = -30.4036642091615 -549000 ekin = 4.39213180937533 | erot = 3.53228763855232 | epot = -38.2774675964384 | etot = -30.3530481485108 -550000 ekin = 4.36283999146784 | erot = 3.78776441036084 | epot = -38.2051317998107 | etot = -30.054527397982 -551000 ekin = 4.3226010693823 | erot = 4.01133252124201 | epot = -38.1611801425645 | etot = -29.8272465519402 -552000 ekin = 4.33183515664561 | erot = 3.98124414472576 | epot = -38.153772138803 | etot = -29.8406928374316 -553000 ekin = 4.30534974680474 | erot = 3.81209066755014 | epot = -38.1803693007097 | etot = -30.0629288863549 -554000 ekin = 4.29335219580314 | erot = 3.80213545963908 | epot = -38.2389597407399 | etot = -30.1434720852977 -555000 ekin = 4.45825549052385 | erot = 4.03672150414325 | epot = -38.3296083261046 | etot = -29.8346313314375 -556000 ekin = 4.63230188756517 | erot = 3.70797489704037 | epot = -38.4795834327921 | etot = -30.1393066481866 -557000 ekin = 4.7062229398582 | erot = 4.51036732636183 | epot = -38.6738842895281 | etot = -29.4572940233081 -558000 ekin = 4.70612532334176 | erot = 4.30314260207011 | epot = -38.9099036274272 | etot = -29.9006357020154 -559000 ekin = 4.85842132468142 | erot = 4.45569884582871 | epot = -39.1571701897087 | etot = -29.8430500191985 -560000 ekin = 4.84667483493842 | erot = 4.2909749826346 | epot = -39.3692871188964 | etot = -30.2316373013234 -561000 ekin = 4.93080663772512 | erot = 4.40964672372479 | epot = -39.5560309503474 | etot = -30.2155775888975 -562000 ekin = 5.02786763240469 | erot = 4.09895267825196 | epot = -39.6620959555469 | etot = -30.5352756448903 -563000 ekin = 4.99483060861824 | erot = 4.56393029644404 | epot = -39.7001867829015 | etot = -30.1414258778392 -564000 ekin = 5.01292656089529 | erot = 4.4655943412775 | epot = -39.6969046345991 | etot = -30.2183837324263 -565000 ekin = 4.97924499589803 | erot = 4.56764102867122 | epot = -39.6391307119519 | etot = -30.0922446873826 -566000 ekin = 4.80472039327358 | erot = 4.49618530358116 | epot = -39.532014253858 | etot = -30.2311085570032 -567000 ekin = 4.59721417192401 | erot = 4.44898156673777 | epot = -39.3835091139999 | etot = -30.3373133753381 -568000 ekin = 4.59948947791994 | erot = 4.21619266891999 | epot = -39.1697350851653 | etot = -30.3540529383253 -569000 ekin = 4.46814520025952 | erot = 4.13625120915546 | epot = -38.9496016480665 | etot = -30.3452052386516 -570000 ekin = 4.63380574109383 | erot = 3.97471689520422 | epot = -38.718728428018 | etot = -30.11020579172 -571000 ekin = 4.51646555902281 | erot = 3.77943581302556 | epot = -38.5103017941538 | etot = -30.2144004221055 -572000 ekin = 4.44329973394602 | erot = 3.7381898397106 | epot = -38.3513010282128 | etot = -30.1698114545561 -573000 ekin = 4.48138796166295 | erot = 3.67030746094246 | epot = -38.2531080005807 | etot = -30.1014125779753 -574000 ekin = 4.57372019352159 | erot = 3.64740839838101 | epot = -38.156347689767 | etot = -29.9352190978644 -575000 ekin = 4.81962720354415 | erot = 3.58128135189807 | epot = -38.0780197446127 | etot = -29.6771111891705 -576000 ekin = 4.78739960955874 | erot = 3.16941649568994 | epot = -38.0548669136925 | etot = -30.0980508084438 -577000 ekin = 4.89624137933428 | erot = 3.37301453509229 | epot = -38.0581159208699 | etot = -29.7888600064433 -578000 ekin = 4.89993171052244 | erot = 3.39468878464203 | epot = -38.0636938795354 | etot = -29.7690733843709 -579000 ekin = 4.83297661461352 | erot = 3.08572772864731 | epot = -38.0577731810634 | etot = -30.1390688378025 -580000 ekin = 4.77298411404082 | erot = 3.09603380464132 | epot = -38.0675771405193 | etot = -30.1985592218372 -581000 ekin = 4.96965435170517 | erot = 3.06610493080443 | epot = -38.0894896837321 | etot = -30.0537304012225 -582000 ekin = 4.84477580774046 | erot = 2.99273203470777 | epot = -38.1047755328766 | etot = -30.2672676904284 -583000 ekin = 4.80184612340906 | erot = 2.99121545039794 | epot = -38.0992283827671 | etot = -30.3061668089601 -584000 ekin = 4.73999729115027 | erot = 2.9582025614058 | epot = -38.1193022601923 | etot = -30.4211024076362 -585000 ekin = 4.62963491646133 | erot = 2.99096158598542 | epot = -38.1514766562945 | etot = -30.5308801538478 -586000 ekin = 4.66196804986657 | erot = 3.11428540249501 | epot = -38.1645218154685 | etot = -30.3882683631069 -587000 ekin = 4.58446438916316 | erot = 3.26198289890957 | epot = -38.1451310277746 | etot = -30.2986837397019 -588000 ekin = 4.59050554157097 | erot = 3.37267542289071 | epot = -38.0928945920966 | etot = -30.1297136276349 -589000 ekin = 4.52148456601106 | erot = 3.20426810396368 | epot = -38.0431145518049 | etot = -30.3173618818302 -590000 ekin = 4.54292012494665 | erot = 3.1746661588888 | epot = -37.9867331121618 | etot = -30.2691468283263 -591000 ekin = 4.4671534284139 | erot = 3.30654504351679 | epot = -37.9702893954325 | etot = -30.1965909235018 -592000 ekin = 4.47491098921977 | erot = 3.6999642514397 | epot = -37.96964005272 | etot = -29.7947648120605 -593000 ekin = 4.43506697623668 | erot = 3.70250326611378 | epot = -37.982672172325 | etot = -29.8451019299745 -594000 ekin = 4.36908136306916 | erot = 3.59308231950687 | epot = -38.0038521048194 | etot = -30.0416884222434 -595000 ekin = 4.30615021787055 | erot = 3.60547435881484 | epot = -38.0517692624258 | etot = -30.1401446857404 -596000 ekin = 4.27538703974133 | erot = 3.70718417029039 | epot = -38.1072020006231 | etot = -30.1246307905914 -597000 ekin = 4.09427835861054 | erot = 3.56040857145023 | epot = -38.1368054718234 | etot = -30.4821185417626 -598000 ekin = 4.06772969179115 | erot = 3.98852753231075 | epot = -38.1357675039156 | etot = -30.0795102798136 -599000 ekin = 4.05823661502991 | erot = 3.99204411848296 | epot = -38.094416622612 | etot = -30.0441358890991 -600000 ekin = 4.14000207696602 | erot = 3.69886036268676 | epot = -38.0126500071596 | etot = -30.1737875675068 -601000 ekin = 4.14331251606218 | erot = 4.02012885446818 | epot = -37.8931408419344 | etot = -29.729699471404 -602000 ekin = 4.19175322865721 | erot = 3.63789752518648 | epot = -37.7768382304761 | etot = -29.9471874766324 -603000 ekin = 4.17700109074315 | erot = 3.33190102346874 | epot = -37.6571796612342 | etot = -30.1482775470223 -604000 ekin = 4.32110078335241 | erot = 3.37359972635297 | epot = -37.5481087406157 | etot = -29.8534082309104 -605000 ekin = 4.40829637956699 | erot = 3.12232098209626 | epot = -37.4615593717344 | etot = -29.9309420100712 -606000 ekin = 4.50978571460473 | erot = 2.82903034171764 | epot = -37.4107566252709 | etot = -30.0719405689485 -607000 ekin = 4.64775510562435 | erot = 2.72855004395394 | epot = -37.3886864614939 | etot = -30.0123813119156 -608000 ekin = 4.62515883775204 | erot = 2.6927668656574 | epot = -37.3472679127842 | etot = -30.0293422093748 -609000 ekin = 4.58072072733859 | erot = 2.72618151323749 | epot = -37.3211555189931 | etot = -30.014253278417 -610000 ekin = 4.37064710749547 | erot = 2.94205446769451 | epot = -37.3313655411416 | etot = -30.0186639659516 -611000 ekin = 4.30243700562367 | erot = 2.94482669781559 | epot = -37.3282578261779 | etot = -30.0809941227387 -612000 ekin = 4.37982748485341 | erot = 2.81236690797527 | epot = -37.3366791579242 | etot = -30.1444847650955 -613000 ekin = 4.49298433908211 | erot = 2.94229499226113 | epot = -37.3617837170398 | etot = -29.9265043856965 -614000 ekin = 4.63192250195887 | erot = 2.81948937077722 | epot = -37.3623397651557 | etot = -29.9109278924196 -615000 ekin = 4.56431794922691 | erot = 3.0411203817408 | epot = -37.3360474756729 | etot = -29.7306091447052 -616000 ekin = 4.48538645093135 | erot = 2.98636794618235 | epot = -37.2843360454654 | etot = -29.8125816483517 -617000 ekin = 4.35777724185508 | erot = 3.27046740448594 | epot = -37.2149609045278 | etot = -29.5867162581867 -618000 ekin = 4.13929013645531 | erot = 3.31436963968888 | epot = -37.1380165806133 | etot = -29.6843568044691 -619000 ekin = 3.99812604761941 | erot = 3.8069721617963 | epot = -37.0480074184854 | etot = -29.2429092090697 -620000 ekin = 3.75775297824748 | erot = 3.88935078371488 | epot = -37.0016709350121 | etot = -29.3545671730497 -621000 ekin = 3.59837254942665 | erot = 3.36974253347194 | epot = -36.9571399968608 | etot = -29.9890249139622 -622000 ekin = 3.52853751549672 | erot = 3.57220920853455 | epot = -36.9826672270776 | etot = -29.8819205030464 -623000 ekin = 3.44776927445729 | erot = 3.68524482792421 | epot = -37.0520182183616 | etot = -29.9190041159801 -624000 ekin = 3.42459051153803 | erot = 4.10039189185604 | epot = -37.1561365046956 | etot = -29.6311541013015 -625000 ekin = 3.47427533928245 | erot = 4.19316198399255 | epot = -37.3128709391508 | etot = -29.6454336158758 -626000 ekin = 3.59243588690058 | erot = 4.25331544595912 | epot = -37.4538356021372 | etot = -29.6080842692775 -627000 ekin = 3.65834270574552 | erot = 3.84587709669878 | epot = -37.5560189371567 | etot = -30.0517991347124 -628000 ekin = 3.70047562334578 | erot = 3.68821102783487 | epot = -37.6346624168371 | etot = -30.2459757656565 -629000 ekin = 3.73516234913433 | erot = 3.92476956261683 | epot = -37.7008434862915 | etot = -30.0409115745404 -630000 ekin = 3.81181204861757 | erot = 3.95913149926755 | epot = -37.7335643601767 | etot = -29.9626208122916 -631000 ekin = 3.81645534702376 | erot = 3.13210702566919 | epot = -37.7706097068457 | etot = -30.8220473341528 -632000 ekin = 3.83367227377587 | erot = 3.16390787891897 | epot = -37.8179976528052 | etot = -30.8204175001103 -633000 ekin = 3.78875173101134 | erot = 3.28627876080406 | epot = -37.8551980571895 | etot = -30.7801675653741 -634000 ekin = 3.6443572434567 | erot = 3.54689069849334 | epot = -37.8771184407041 | etot = -30.685870498754 -635000 ekin = 3.74927918910692 | erot = 3.50067245026003 | epot = -37.9120332365851 | etot = -30.6620815972182 -636000 ekin = 3.89890106913058 | erot = 3.51590480850449 | epot = -37.9883703460315 | etot = -30.5735644683965 -637000 ekin = 3.98051852239103 | erot = 3.51683885701818 | epot = -38.1188954220066 | etot = -30.6215380425974 -638000 ekin = 4.18679252196735 | erot = 3.48363716100453 | epot = -38.3003898519918 | etot = -30.6299601690199 -639000 ekin = 4.29259370089823 | erot = 3.44532403016775 | epot = -38.5009165327291 | etot = -30.7629988016631 -640000 ekin = 4.33862023546748 | erot = 3.6140024868752 | epot = -38.6627935284696 | etot = -30.710170806127 -641000 ekin = 4.47895119284614 | erot = 3.60758277909088 | epot = -38.7986251266555 | etot = -30.7120911547185 -642000 ekin = 4.48471207018753 | erot = 3.75535910837188 | epot = -38.8636204148756 | etot = -30.6235492363162 -643000 ekin = 4.56445558617346 | erot = 3.81552004634158 | epot = -38.8645537025221 | etot = -30.4845780700071 -644000 ekin = 4.7332947847572 | erot = 3.55885168491642 | epot = -38.8054956282287 | etot = -30.5133491585551 -645000 ekin = 4.69129439625574 | erot = 3.28200064721723 | epot = -38.7015474297407 | etot = -30.7282523862678 -646000 ekin = 4.5858300200132 | erot = 3.40859569463286 | epot = -38.5478616511676 | etot = -30.5534359365215 -647000 ekin = 4.60741071742922 | erot = 3.38831322436686 | epot = -38.3932861693423 | etot = -30.3975622275462 -648000 ekin = 4.51463144345975 | erot = 3.24274100333129 | epot = -38.2758434893351 | etot = -30.518471042544 -649000 ekin = 4.55491099792928 | erot = 3.31738105307143 | epot = -38.2201110845426 | etot = -30.3478190335419 -650000 ekin = 4.67226589728797 | erot = 3.60950811156238 | epot = -38.2202225605506 | etot = -29.9384485517003 -651000 ekin = 4.60851815831642 | erot = 3.77278937705218 | epot = -38.253633099544 | etot = -29.8723255641754 -652000 ekin = 4.67845920019102 | erot = 3.39376240096224 | epot = -38.2868824175934 | etot = -30.2146608164401 -653000 ekin = 4.66844839257092 | erot = 3.83803199311147 | epot = -38.3235322989533 | etot = -29.8170519132709 -654000 ekin = 4.71048953319322 | erot = 3.48299287365118 | epot = -38.3580887397251 | etot = -30.1646063328807 -655000 ekin = 4.59645355598624 | erot = 3.74782025282036 | epot = -38.4145657066931 | etot = -30.0702918978865 -656000 ekin = 4.75902771581103 | erot = 3.81874385847387 | epot = -38.4693742928372 | etot = -29.8916027185523 -657000 ekin = 4.6466802059304 | erot = 3.66656001060126 | epot = -38.4843211797294 | etot = -30.1710809631977 -658000 ekin = 4.55836001875084 | erot = 3.93329833863017 | epot = -38.4803826070965 | etot = -29.9887242497155 -659000 ekin = 4.55537392119735 | erot = 3.62854716021115 | epot = -38.4363459414659 | etot = -30.2524248600574 -660000 ekin = 4.415513333681 | erot = 3.65395590072885 | epot = -38.3663969488347 | etot = -30.2969277144248 -661000 ekin = 4.32449081576482 | erot = 3.7409091571769 | epot = -38.2884247485437 | etot = -30.223024775602 -662000 ekin = 4.23823124010357 | erot = 3.58833666048794 | epot = -38.1946280661735 | etot = -30.368060165582 -663000 ekin = 4.32618520330365 | erot = 3.71369597709404 | epot = -38.0940311251123 | etot = -30.0541499447146 -664000 ekin = 4.30987713127752 | erot = 3.55193027406448 | epot = -38.0118003167728 | etot = -30.1499929114308 -665000 ekin = 4.32971268964141 | erot = 3.40416985470625 | epot = -37.9630121098135 | etot = -30.2291295654658 -666000 ekin = 4.30397058329246 | erot = 3.24563244836278 | epot = -37.9564459426243 | etot = -30.4068429109691 -667000 ekin = 4.23802718761169 | erot = 3.57923047722669 | epot = -37.9111709997968 | etot = -30.0939133349584 -668000 ekin = 4.17750835985179 | erot = 3.42921371885248 | epot = -37.8409684237743 | etot = -30.23424634507 -669000 ekin = 4.10123021238957 | erot = 3.38759831293404 | epot = -37.7732457913401 | etot = -30.2844172660165 -670000 ekin = 3.96563796265774 | erot = 3.59480187806746 | epot = -37.6965941156385 | etot = -30.1361542749133 -671000 ekin = 3.96406262528475 | erot = 3.64073126780244 | epot = -37.5753442355429 | etot = -29.9705503424557 -672000 ekin = 4.04265318678515 | erot = 3.67979591145804 | epot = -37.4296504342376 | etot = -29.7072013359944 -673000 ekin = 3.99224066234878 | erot = 3.52190422085284 | epot = -37.3047157518842 | etot = -29.7905708686826 -674000 ekin = 3.97681715793541 | erot = 3.75368024393795 | epot = -37.1885781675146 | etot = -29.4580807656412 -675000 ekin = 3.85833621087039 | erot = 3.97050815664598 | epot = -37.1417466549722 | etot = -29.3129022874559 -676000 ekin = 3.77676206895617 | erot = 3.79811590545672 | epot = -37.1253534099229 | etot = -29.55047543551 -677000 ekin = 3.78226586281959 | erot = 3.88942769355395 | epot = -37.138562963627 | etot = -29.4668694072535 -678000 ekin = 3.61579087416923 | erot = 3.83629032138265 | epot = -37.1880190743622 | etot = -29.7359378788103 -679000 ekin = 3.59940694058676 | erot = 3.92320694106409 | epot = -37.2411006365046 | etot = -29.7184867548538 -680000 ekin = 3.59936088858668 | erot = 3.59198808770724 | epot = -37.3103059663064 | etot = -30.1189569900125 -681000 ekin = 3.55068173353926 | erot = 3.62032338399716 | epot = -37.3978871586221 | etot = -30.2268820410857 -682000 ekin = 3.64312616149461 | erot = 3.63220095729225 | epot = -37.4824268307594 | etot = -30.2070997119725 -683000 ekin = 3.59147144886471 | erot = 4.00540882269656 | epot = -37.5784304648839 | etot = -29.9815501933227 -684000 ekin = 3.72558767154378 | erot = 4.43134049971583 | epot = -37.6663536443174 | etot = -29.5094254730578 -685000 ekin = 3.75700113340411 | erot = 4.4205179107468 | epot = -37.7011506850387 | etot = -29.5236316408878 -686000 ekin = 3.68716829673498 | erot = 4.29446170846275 | epot = -37.7134415714992 | etot = -29.7318115663015 -687000 ekin = 3.64818503755745 | erot = 4.53150873331275 | epot = -37.711537143075 | etot = -29.5318433722048 -688000 ekin = 3.65898677055768 | erot = 4.19517143645003 | epot = -37.717932414298 | etot = -29.8637742072903 -689000 ekin = 3.62053492938482 | erot = 4.90634872884688 | epot = -37.7254294906479 | etot = -29.1985458324162 -690000 ekin = 3.66313798116701 | erot = 4.56796147260999 | epot = -37.7316773182822 | etot = -29.5005778645052 -691000 ekin = 3.71240687811142 | erot = 4.32729443264309 | epot = -37.6986701891449 | etot = -29.6589688783904 -692000 ekin = 3.77937222983663 | erot = 4.25209713638369 | epot = -37.6463069321163 | etot = -29.614837565896 -693000 ekin = 3.82528389687004 | erot = 4.44391854020412 | epot = -37.5813521083395 | etot = -29.3121496712654 -694000 ekin = 3.77132757417721 | erot = 4.30342910423483 | epot = -37.529253149734 | etot = -29.4544964713219 -695000 ekin = 3.87816824099576 | erot = 3.61664690986643 | epot = -37.4977174174722 | etot = -30.00290226661 -696000 ekin = 4.03561630547949 | erot = 3.14881777436795 | epot = -37.5165237009965 | etot = -30.3320896211491 -697000 ekin = 4.10221303088943 | erot = 2.74688055821585 | epot = -37.6237315563432 | etot = -30.7746379672379 -698000 ekin = 4.33198843808374 | erot = 2.54448976763407 | epot = -37.8109238872742 | etot = -30.9344456815564 -699000 ekin = 4.45835519306672 | erot = 2.83727562812266 | epot = -38.0765099491825 | etot = -30.7808791279931 -700000 ekin = 4.62566765847138 | erot = 3.20413023616691 | epot = -38.366668680577 | etot = -30.5368707859387 -701000 ekin = 4.7119895804198 | erot = 3.20500762759523 | epot = -38.6531148244762 | etot = -30.7361176164611 -702000 ekin = 4.70320353975511 | erot = 3.49669921722524 | epot = -38.9020142648732 | etot = -30.7021115078929 -703000 ekin = 4.71666592176221 | erot = 3.4360587579244 | epot = -39.0983570180766 | etot = -30.94563233839 -704000 ekin = 4.81119997223628 | erot = 3.68842954975269 | epot = -39.2326154199854 | etot = -30.7329858979964 -705000 ekin = 4.76635995985857 | erot = 4.27225880905617 | epot = -39.3045830193539 | etot = -30.2659642504391 -706000 ekin = 4.61239689007865 | erot = 4.45743851438183 | epot = -39.3303553159894 | etot = -30.2605199115289 -707000 ekin = 4.4339240392442 | erot = 5.00090751066084 | epot = -39.3012148785927 | etot = -29.8663833286877 -708000 ekin = 4.49363980378809 | erot = 4.44827137132344 | epot = -39.185594508632 | etot = -30.2436833335204 -709000 ekin = 4.38087413515997 | erot = 4.33993340714001 | epot = -39.0225667156706 | etot = -30.3017591733706 -710000 ekin = 4.30084034805687 | erot = 4.18416076229502 | epot = -38.8018325665079 | etot = -30.3168314561561 -711000 ekin = 4.16061239283927 | erot = 3.75964607710248 | epot = -38.6119256895404 | etot = -30.6916672195987 -712000 ekin = 4.02785073941563 | erot = 3.9187380855626 | epot = -38.5032151267496 | etot = -30.5566263017714 -713000 ekin = 3.91042694307514 | erot = 4.02474708082432 | epot = -38.4555203424355 | etot = -30.5203463185361 -714000 ekin = 3.91972154955273 | erot = 3.86911398530045 | epot = -38.439191113934 | etot = -30.6503555790808 -715000 ekin = 3.7943288518239 | erot = 3.97493955426896 | epot = -38.464893488298 | etot = -30.6956250822051 -716000 ekin = 3.81379173421822 | erot = 4.12773796628725 | epot = -38.5344978321894 | etot = -30.592968131684 -717000 ekin = 3.81338083287865 | erot = 3.91040514076924 | epot = -38.6119475932714 | etot = -30.8881616196235 -718000 ekin = 3.98031853847212 | erot = 3.63481705596705 | epot = -38.678649410417 | etot = -31.0635138159778 -719000 ekin = 3.8566755406953 | erot = 3.54568346865612 | epot = -38.7335222105701 | etot = -31.3311632012187 -720000 ekin = 3.82130999837905 | erot = 3.12899985812948 | epot = -38.8000481793519 | etot = -31.8497383228434 -721000 ekin = 3.84625676410587 | erot = 3.33090070721984 | epot = -38.8362758074818 | etot = -31.6591183361561 -722000 ekin = 3.79224716661399 | erot = 3.20659617994805 | epot = -38.8301147634646 | etot = -31.8312714169026 -723000 ekin = 3.89270036914645 | erot = 3.09341373486911 | epot = -38.7612142662691 | etot = -31.7751001622535 -724000 ekin = 3.88950015267432 | erot = 3.37593260372107 | epot = -38.6472208331853 | etot = -31.3817880767899 -725000 ekin = 3.89253643906726 | erot = 3.36325650610821 | epot = -38.527809683643 | etot = -31.2720167384676 -726000 ekin = 3.77207579735124 | erot = 2.95762270097696 | epot = -38.4162496849588 | etot = -31.6865511866306 -727000 ekin = 3.85895083084016 | erot = 2.69741467226748 | epot = -38.3204112624909 | etot = -31.7640457593832 -728000 ekin = 3.95735248448051 | erot = 2.9120886214562 | epot = -38.2269317498774 | etot = -31.3574906439407 -729000 ekin = 3.90116579496187 | erot = 2.68023881807523 | epot = -38.1837112825913 | etot = -31.6023066695542 -730000 ekin = 3.96318220229617 | erot = 2.52640600275291 | epot = -38.1795006550048 | etot = -31.6899124499557 -731000 ekin = 4.07163559325283 | erot = 2.47524828245717 | epot = -38.2208467965997 | etot = -31.6739629208897 -732000 ekin = 4.1233129439478 | erot = 2.59059397612226 | epot = -38.2785246774241 | etot = -31.5646177573541 -733000 ekin = 4.18393032106832 | erot = 2.72580269413636 | epot = -38.392037043721 | etot = -31.4823040285164 -734000 ekin = 4.22490204001114 | erot = 2.94025387724302 | epot = -38.5577268408556 | etot = -31.3925709236014 -735000 ekin = 4.4163790638128 | erot = 3.39000978300276 | epot = -38.7520895879279 | etot = -30.9457007411124 -736000 ekin = 4.52682105512921 | erot = 3.59384799521515 | epot = -39.0007836443239 | etot = -30.8801145939796 -737000 ekin = 4.54518518822971 | erot = 3.67606395235669 | epot = -39.2431861398733 | etot = -31.0219369992869 -738000 ekin = 4.5411183131362 | erot = 3.87514152367616 | epot = -39.4689573474102 | etot = -31.0526975105979 -739000 ekin = 4.64515651334117 | erot = 3.86830954896682 | epot = -39.6580785017876 | etot = -31.1446124394797 -740000 ekin = 4.59721923359587 | erot = 3.83234514918728 | epot = -39.7800787241316 | etot = -31.3505143413485 -741000 ekin = 4.54920694202201 | erot = 4.22873772666809 | epot = -39.8001498706487 | etot = -31.0222052019586 -742000 ekin = 4.37775553859947 | erot = 4.07719515191239 | epot = -39.77291919362 | etot = -31.3179685031081 -743000 ekin = 4.3556617165814 | erot = 4.19296317409631 | epot = -39.6826493457459 | etot = -31.1340244550682 -744000 ekin = 4.35520781857197 | erot = 4.03027041959899 | epot = -39.5404877687078 | etot = -31.1550095305368 -745000 ekin = 4.22626887984311 | erot = 3.36034348052822 | epot = -39.3612863690873 | etot = -31.774674008716 -746000 ekin = 4.11995949308898 | erot = 3.27667360498754 | epot = -39.1619120183871 | etot = -31.7652789203105 -747000 ekin = 4.14400839200212 | erot = 3.30199438470027 | epot = -38.9827326721257 | etot = -31.5367298954233 -748000 ekin = 4.00468940718665 | erot = 3.14625781984354 | epot = -38.8044398216776 | etot = -31.6534925946474 -749000 ekin = 3.84115389861437 | erot = 2.95470003366606 | epot = -38.6687005011651 | etot = -31.8728465688847 -750000 ekin = 3.65410258827795 | erot = 3.15459365563751 | epot = -38.5278602215806 | etot = -31.7191639776652 -751000 ekin = 3.60281847230518 | erot = 3.24631581000329 | epot = -38.4153933025752 | etot = -31.5662590202667 -752000 ekin = 3.67731217795101 | erot = 3.63832283099237 | epot = -38.3028409880035 | etot = -30.9872059790601 -753000 ekin = 3.57605485188786 | erot = 3.26752665173283 | epot = -38.216520404161 | etot = -31.3729389005403 -754000 ekin = 3.69078656100566 | erot = 3.07077330953207 | epot = -38.2008529421059 | etot = -31.4392930715682 -755000 ekin = 3.70168225637966 | erot = 2.97263399944781 | epot = -38.2287093031121 | etot = -31.5543930472847 -756000 ekin = 3.82302121275981 | erot = 3.17826892909081 | epot = -38.3101319992817 | etot = -31.3088418574311 -757000 ekin = 3.92969183976116 | erot = 3.24398381681727 | epot = -38.4229976799529 | etot = -31.2493220233745 -758000 ekin = 4.01825553851179 | erot = 2.96087889455689 | epot = -38.5603809302419 | etot = -31.5812464971732 -759000 ekin = 4.1594567829226 | erot = 3.31368855914157 | epot = -38.7240687265499 | etot = -31.2509233844857 -760000 ekin = 4.08337495041284 | erot = 3.28527114059582 | epot = -38.8845645171708 | etot = -31.5159184261621 -761000 ekin = 4.14862342701 | erot = 3.30586771709934 | epot = -38.9896780479041 | etot = -31.5351869037948 -762000 ekin = 4.15291891523588 | erot = 3.21578962032623 | epot = -39.035237071941 | etot = -31.6665285363789 -763000 ekin = 4.13154828483799 | erot = 3.3900507889809 | epot = -39.064056495297 | etot = -31.5424574214781 -764000 ekin = 4.11445022984107 | erot = 3.78778087021378 | epot = -39.0692483990251 | etot = -31.1670172989703 -765000 ekin = 3.94937442988368 | erot = 3.99811330721235 | epot = -39.0421921917086 | etot = -31.0947044546125 -766000 ekin = 3.90772961551848 | erot = 4.01819621928476 | epot = -38.9772379154489 | etot = -31.0513120806457 -767000 ekin = 3.91865092379335 | erot = 3.66675942927309 | epot = -38.8570109636997 | etot = -31.2716006106333 -768000 ekin = 3.90455829915367 | erot = 3.57997769181359 | epot = -38.7106990781798 | etot = -31.2261630872126 -769000 ekin = 3.79614462627832 | erot = 3.72589479531036 | epot = -38.5987325117514 | etot = -31.0766930901627 -770000 ekin = 3.84943042371494 | erot = 3.41445940258821 | epot = -38.5242031402412 | etot = -31.260313313938 -771000 ekin = 3.93726861106208 | erot = 3.22573743650862 | epot = -38.4470290210347 | etot = -31.284022973464 -772000 ekin = 3.96999789478603 | erot = 3.15006319998271 | epot = -38.4433830504299 | etot = -31.3233219556611 -773000 ekin = 3.90264203603896 | erot = 3.08286085672449 | epot = -38.4596433115511 | etot = -31.4741404187877 -774000 ekin = 4.05136357587228 | erot = 3.17001936426352 | epot = -38.5137422973686 | etot = -31.2923593572328 -775000 ekin = 4.11418642080986 | erot = 3.81754399179959 | epot = -38.5927804349064 | etot = -30.661050022297 -776000 ekin = 4.11481050991311 | erot = 3.55328099460662 | epot = -38.6754580889835 | etot = -31.0073665844638 -777000 ekin = 4.23423405077874 | erot = 3.581082705526 | epot = -38.7616944176802 | etot = -30.9463776613754 -778000 ekin = 4.22244262963935 | erot = 3.64411855451435 | epot = -38.8420321429421 | etot = -30.9754709587884 -779000 ekin = 4.20492205038599 | erot = 3.89270804286641 | epot = -38.9009656289589 | etot = -30.8033355357065 -780000 ekin = 4.19457435208215 | erot = 3.98994130977104 | epot = -38.9050369874365 | etot = -30.7205213255833 -781000 ekin = 4.33837315790481 | erot = 3.45852422770952 | epot = -38.858660577552 | etot = -31.0617631919377 -782000 ekin = 4.36357496915256 | erot = 3.10010011432264 | epot = -38.7868584055569 | etot = -31.3231833220817 -783000 ekin = 4.42162598039043 | erot = 3.42028138737015 | epot = -38.7233668668894 | etot = -30.8814594991289 -784000 ekin = 4.52915280589042 | erot = 3.46746509226011 | epot = -38.6388342149203 | etot = -30.6422163167698 -785000 ekin = 4.55159402138248 | erot = 3.36141401661284 | epot = -38.5160993571772 | etot = -30.6030913191819 -786000 ekin = 4.4107707826177 | erot = 3.55728141641266 | epot = -38.3921286555455 | etot = -30.4240764565152 -787000 ekin = 4.54739828665105 | erot = 3.81681111076945 | epot = -38.2843232861691 | etot = -29.9201138887486 -788000 ekin = 4.51350891647147 | erot = 3.90594890385671 | epot = -38.2029645190102 | etot = -29.783506698682 -789000 ekin = 4.41183434492797 | erot = 4.01545730842708 | epot = -38.1545360413067 | etot = -29.7272443879517 -790000 ekin = 4.3621929679848 | erot = 4.38022337925409 | epot = -38.1642768248249 | etot = -29.4218604775861 -791000 ekin = 4.36856935453188 | erot = 4.10044084346352 | epot = -38.22190556061 | etot = -29.7528953626146 -792000 ekin = 4.15750522427246 | erot = 4.31220830506834 | epot = -38.3006248567473 | etot = -29.8309113274065 -793000 ekin = 4.04895474142999 | erot = 4.47406069249712 | epot = -38.4166817679431 | etot = -29.893666334016 -794000 ekin = 4.06782077729039 | erot = 4.5423761591342 | epot = -38.549740398153 | etot = -29.9395434617284 -795000 ekin = 4.13325369560992 | erot = 4.67664308533435 | epot = -38.7140310649861 | etot = -29.9041342840418 -796000 ekin = 4.24810673699366 | erot = 4.55090018691374 | epot = -38.8628377912584 | etot = -30.0638308673509 -797000 ekin = 4.47820483480062 | erot = 4.3710582070195 | epot = -39.0073103741375 | etot = -30.1580473323174 -798000 ekin = 4.41687882033674 | erot = 4.03192844801015 | epot = -39.1717655165837 | etot = -30.7229582482368 -799000 ekin = 4.51272621151671 | erot = 3.80275615695399 | epot = -39.326421036722 | etot = -31.0109386682513 -800000 ekin = 4.55406747540001 | erot = 3.86603589563195 | epot = -39.4550921156883 | etot = -31.0349887446563 -801000 ekin = 4.71425753043944 | erot = 4.19401636489447 | epot = -39.54550685129 | etot = -30.6372329559561 -802000 ekin = 4.73096724901053 | erot = 4.66018334519234 | epot = -39.5972922700863 | etot = -30.2061416758834 -803000 ekin = 4.62379738113316 | erot = 4.84687313016553 | epot = -39.6033097238912 | etot = -30.1326392125925 -804000 ekin = 4.73211781117971 | erot = 4.65405100631757 | epot = -39.5980929919843 | etot = -30.2119241744871 -805000 ekin = 4.74990370273775 | erot = 5.03061291222782 | epot = -39.5694988655322 | etot = -29.7889822505666 -806000 ekin = 4.71376969100982 | erot = 4.52737209746849 | epot = -39.5309941756429 | etot = -30.2898523871646 -807000 ekin = 4.86079475139436 | erot = 4.60056901312775 | epot = -39.4997078348835 | etot = -30.0383440703614 -808000 ekin = 4.80209833525355 | erot = 4.45818548395654 | epot = -39.4704788837952 | etot = -30.2101950645852 -809000 ekin = 4.63770011287829 | erot = 4.50410245159981 | epot = -39.4133092695816 | etot = -30.2715067051035 -810000 ekin = 4.5884562354768 | erot = 4.59839740206875 | epot = -39.3630399165046 | etot = -30.1761862789591 -811000 ekin = 4.49885529137743 | erot = 3.9887801293149 | epot = -39.2630135095319 | etot = -30.7753780888396 -812000 ekin = 4.26896362698773 | erot = 3.78568800845431 | epot = -39.1138584925267 | etot = -31.0592068570847 -813000 ekin = 4.13473287838125 | erot = 3.67097615600868 | epot = -38.9684769118809 | etot = -31.1627678774909 -814000 ekin = 3.94776533151707 | erot = 3.94579982777182 | epot = -38.8393181931019 | etot = -30.945753033813 -815000 ekin = 3.90824876714858 | erot = 4.04132924638676 | epot = -38.7551601823022 | etot = -30.8055821687669 -816000 ekin = 3.78701127768462 | erot = 3.90301930977965 | epot = -38.6978803550943 | etot = -31.00784976763 -817000 ekin = 3.66292511898638 | erot = 3.94682412287947 | epot = -38.6270985077426 | etot = -31.0173492658768 -818000 ekin = 3.57247131276286 | erot = 4.1784329766224 | epot = -38.5581000447573 | etot = -30.807195755372 -819000 ekin = 3.53877880324505 | erot = 4.11647252852256 | epot = -38.470998731369 | etot = -30.8157473996014 -820000 ekin = 3.50671598439872 | erot = 4.2563179936087 | epot = -38.3521077332955 | etot = -30.5890737552881 -821000 ekin = 3.53103431342872 | erot = 3.63219688182932 | epot = -38.2011634572155 | etot = -31.0379322619575 -822000 ekin = 3.51951391759943 | erot = 3.61259288561799 | epot = -38.0560993175181 | etot = -30.9239925143007 -823000 ekin = 3.57671320020567 | erot = 3.17979253207746 | epot = -37.8872361758758 | etot = -31.1307304435927 -824000 ekin = 3.52000952110933 | erot = 3.12347116703119 | epot = -37.7532307820924 | etot = -31.1097500939519 -825000 ekin = 3.58955759313317 | erot = 3.15061432333255 | epot = -37.6359982536735 | etot = -30.8958263372078 -826000 ekin = 3.67361585241127 | erot = 3.02327306669 | epot = -37.5692124634558 | etot = -30.8723235443545 -827000 ekin = 3.81109350736614 | erot = 2.85212407416514 | epot = -37.5611625241688 | etot = -30.8979449426375 -828000 ekin = 3.90531542763314 | erot = 2.81227386436725 | epot = -37.5694328663447 | etot = -30.8518435743443 -829000 ekin = 3.84587100054134 | erot = 2.81493449341339 | epot = -37.6070676030483 | etot = -30.9462621090935 -830000 ekin = 3.92673136944215 | erot = 3.15236191191148 | epot = -37.6537469157601 | etot = -30.5746536344065 -831000 ekin = 3.93921284330496 | erot = 3.06450076609936 | epot = -37.7261731649981 | etot = -30.7224595555938 -832000 ekin = 3.97197612374622 | erot = 3.05649894744995 | epot = -37.8221989970108 | etot = -30.7937239258147 -833000 ekin = 3.93725030890251 | erot = 3.02665836452882 | epot = -37.937171835506 | etot = -30.9732631620747 -834000 ekin = 3.98146697711155 | erot = 3.02136079279364 | epot = -38.0629385880238 | etot = -31.0601108181186 -835000 ekin = 4.05052897985959 | erot = 3.17273406713199 | epot = -38.1835463837721 | etot = -30.9602833367805 -836000 ekin = 4.19040397553803 | erot = 3.26946027032966 | epot = -38.300933644763 | etot = -30.8410693988953 -837000 ekin = 4.23633886579814 | erot = 3.17722972050009 | epot = -38.3895940577245 | etot = -30.9760254714262 -838000 ekin = 4.2979004072249 | erot = 3.15450479842831 | epot = -38.4727069904852 | etot = -31.020301784832 -839000 ekin = 4.1827320503791 | erot = 3.33215565016996 | epot = -38.5543306618494 | etot = -31.0394429613003 -840000 ekin = 4.10684077367706 | erot = 3.38230089969601 | epot = -38.6241675017604 | etot = -31.1350258283873 -841000 ekin = 4.23749853699732 | erot = 4.07451157411686 | epot = -38.6954306161323 | etot = -30.3834205050181 -842000 ekin = 4.21536707994271 | erot = 4.23835126074064 | epot = -38.7619078222529 | etot = -30.3081894815695 -843000 ekin = 4.22215504966707 | erot = 4.35771502414032 | epot = -38.8129398935363 | etot = -30.2330698197289 -844000 ekin = 4.30121627933579 | erot = 4.37450016715715 | epot = -38.8385476120778 | etot = -30.1628311655849 -845000 ekin = 4.21550077214613 | erot = 4.14378307005664 | epot = -38.8237568245828 | etot = -30.4644729823801 -846000 ekin = 4.02238016824688 | erot = 4.51654867802969 | epot = -38.7905889780242 | etot = -30.2516601317477 -847000 ekin = 4.01810256512938 | erot = 4.26125017170757 | epot = -38.7339575587521 | etot = -30.4546048219152 -848000 ekin = 3.96232133970733 | erot = 4.11983424179415 | epot = -38.6313622633388 | etot = -30.5492066818373 -849000 ekin = 3.80836560854392 | erot = 4.28564223418282 | epot = -38.48959631527 | etot = -30.3955884725433 -850000 ekin = 3.69578896780274 | erot = 4.39587758868534 | epot = -38.3525607889923 | etot = -30.2608942325043 -851000 ekin = 3.41959969074419 | erot = 4.26064520104068 | epot = -38.1456854690895 | etot = -30.4654405773046 -852000 ekin = 3.30829887930773 | erot = 3.71835542085462 | epot = -37.9409715149429 | etot = -30.9143172147806 -853000 ekin = 3.35508979255709 | erot = 3.37030184945615 | epot = -37.7900455534541 | etot = -31.0646539114409 -854000 ekin = 3.27022944339444 | erot = 3.34212111159848 | epot = -37.7131840806896 | etot = -31.1008335256967 -855000 ekin = 3.1986122719394 | erot = 3.88856216577092 | epot = -37.6928018165187 | etot = -30.6056273788084 -856000 ekin = 3.06768638261931 | erot = 3.9829801102148 | epot = -37.727010473156 | etot = -30.6763439803219 -857000 ekin = 3.0284945827112 | erot = 3.90128373509548 | epot = -37.7894644617561 | etot = -30.8596861439494 -858000 ekin = 3.01766394874129 | erot = 3.81481515545785 | epot = -37.864155422239 | etot = -31.0316763180398 -859000 ekin = 3.04279727315571 | erot = 3.58850792531729 | epot = -37.9147104139937 | etot = -31.2834052155206 -860000 ekin = 3.12250083122178 | erot = 3.47152341944192 | epot = -37.9805991878281 | etot = -31.3865749371644 -861000 ekin = 3.08661234486258 | erot = 3.19104504877415 | epot = -38.0455048743499 | etot = -31.7678474807132 -862000 ekin = 3.21284829409282 | erot = 3.29871938445951 | epot = -38.0992348440439 | etot = -31.5876671654916 -863000 ekin = 3.30782920492319 | erot = 3.18791577959006 | epot = -38.1747149198293 | etot = -31.6789699353161 -864000 ekin = 3.42420257195633 | erot = 2.92388402618492 | epot = -38.2365375033582 | etot = -31.8884509052169 -865000 ekin = 3.34466551527703 | erot = 3.0972998859353 | epot = -38.301208351407 | etot = -31.8592429501947 -866000 ekin = 3.36174635490682 | erot = 3.3198551234471 | epot = -38.3565233653476 | etot = -31.6749218869937 -867000 ekin = 3.421839196855 | erot = 2.79592217571863 | epot = -38.3877893327294 | etot = -32.1700279601558 -868000 ekin = 3.36274087144654 | erot = 2.53957841641307 | epot = -38.4029375195829 | etot = -32.5006182317233 -869000 ekin = 3.40964507660633 | erot = 2.56691032353925 | epot = -38.36070725069 | etot = -32.3841518505444 -870000 ekin = 3.53716918539255 | erot = 2.78671187381857 | epot = -38.3296120297664 | etot = -32.0057309705553 -871000 ekin = 3.59594316640844 | erot = 2.64188707611858 | epot = -38.2798157408161 | etot = -32.0419854982891 -872000 ekin = 3.50734679867103 | erot = 2.53533702817681 | epot = -38.2086073023315 | etot = -32.1659234754836 -873000 ekin = 3.4916725837923 | erot = 2.78144827221659 | epot = -38.1271407877643 | etot = -31.8540199317554 -874000 ekin = 3.51303146719815 | erot = 2.71312702979827 | epot = -38.0371921369836 | etot = -31.8110336399872 -875000 ekin = 3.48945347772522 | erot = 2.94850163157192 | epot = -37.9788388329101 | etot = -31.540883723613 -876000 ekin = 3.56075870692742 | erot = 3.00511197452216 | epot = -37.9138095080296 | etot = -31.34793882658 -877000 ekin = 3.47758786865161 | erot = 3.1639084633419 | epot = -37.8677942057125 | etot = -31.226297873719 -878000 ekin = 3.30311825505464 | erot = 3.03452838302456 | epot = -37.8643582436494 | etot = -31.5267116055702 -879000 ekin = 3.24374156245722 | erot = 3.40785973601244 | epot = -37.8934655456587 | etot = -31.241864247189 -880000 ekin = 3.37573093292728 | erot = 3.29280897525387 | epot = -37.94427513544 | etot = -31.2757352272588 -881000 ekin = 3.39840544569008 | erot = 3.5585281271734 | epot = -38.000888118187 | etot = -31.0439545453235 -882000 ekin = 3.58967670735277 | erot = 3.3599507497553 | epot = -38.026551897189 | etot = -31.0769244400809 -883000 ekin = 3.50982611331089 | erot = 2.96694324238043 | epot = -38.0094926569536 | etot = -31.5327233012623 -884000 ekin = 3.40446481075003 | erot = 3.29501620823909 | epot = -37.9974315131722 | etot = -31.2979504941831 -885000 ekin = 3.35965929451984 | erot = 3.11716654513079 | epot = -38.0104898466533 | etot = -31.5336640070026 -886000 ekin = 3.4398820879568 | erot = 3.03035945423277 | epot = -38.0693633346149 | etot = -31.5991217924253 -887000 ekin = 3.45628684947257 | erot = 3.13318789403751 | epot = -38.1677034351609 | etot = -31.5782286916509 -888000 ekin = 3.56219309594464 | erot = 3.51843891461384 | epot = -38.2809194479114 | etot = -31.2002874373529 -889000 ekin = 3.66415644518222 | erot = 4.27546474777851 | epot = -38.4171028829354 | etot = -30.4774816899746 -890000 ekin = 3.59199164776021 | erot = 4.54716655442229 | epot = -38.5531146541751 | etot = -30.4139564519926 -891000 ekin = 3.48698350789935 | erot = 4.75701182525661 | epot = -38.6580895919219 | etot = -30.414094258766 -892000 ekin = 3.5156285575795 | erot = 4.92508483334396 | epot = -38.7362622656564 | etot = -30.295548874733 -893000 ekin = 3.47661113338826 | erot = 5.21569244219348 | epot = -38.7939526432619 | etot = -30.1016490676802 -894000 ekin = 3.33377890272878 | erot = 5.32415823975917 | epot = -38.7809839614902 | etot = -30.1230468190022 -895000 ekin = 3.43478318369595 | erot = 5.41005154361594 | epot = -38.7354883491901 | etot = -29.8906536218782 -896000 ekin = 3.35681124753247 | erot = 5.27612600451783 | epot = -38.6441447733837 | etot = -30.0112075213334 -897000 ekin = 3.28668538949691 | erot = 5.17803324766006 | epot = -38.5248966927269 | etot = -30.0601780555699 -898000 ekin = 3.28286469703046 | erot = 5.1387437476849 | epot = -38.3749221439183 | etot = -29.9533136992029 -899000 ekin = 3.28106900834727 | erot = 5.02377463132161 | epot = -38.2159550339516 | etot = -29.9111113942827 -900000 ekin = 3.2375487758962 | erot = 4.74128859066627 | epot = -38.0678968923378 | etot = -30.0890595257754 -901000 ekin = 3.13978298302567 | erot = 4.32431292426646 | epot = -37.9137652588161 | etot = -30.449669351524 -902000 ekin = 3.14110495369396 | erot = 3.63711917032585 | epot = -37.7967183247471 | etot = -31.0184942007273 -903000 ekin = 3.11835106948985 | erot = 3.58358384011855 | epot = -37.7069569192994 | etot = -31.005022009691 -904000 ekin = 3.07376219479306 | erot = 3.52931006844845 | epot = -37.659746760624 | etot = -31.0566744973825 -905000 ekin = 3.06812362454382 | erot = 3.78913234205786 | epot = -37.6633180135035 | etot = -30.8060620469019 -906000 ekin = 3.16118254583051 | erot = 3.68210315785587 | epot = -37.7114125889236 | etot = -30.8681268852372 -907000 ekin = 3.05937736690029 | erot = 3.63166351278053 | epot = -37.8094278488434 | etot = -31.1183869691625 -908000 ekin = 3.20197665753497 | erot = 3.64411333350696 | epot = -37.8953945586469 | etot = -31.049304567605 -909000 ekin = 3.13419888287821 | erot = 3.44894287146556 | epot = -37.9553359165691 | etot = -31.3721941622254 -910000 ekin = 3.20114546563037 | erot = 3.42446813676887 | epot = -38.0249179476088 | etot = -31.3993043452096 -911000 ekin = 3.18332024249094 | erot = 3.30496399638702 | epot = -38.1090485606 | etot = -31.620764321722 -912000 ekin = 3.26276595850353 | erot = 3.24471741353574 | epot = -38.2096715613879 | etot = -31.7021881893487 -913000 ekin = 3.26815619138256 | erot = 3.26266624315757 | epot = -38.3821519588595 | etot = -31.8513295243194 -914000 ekin = 3.35412635067739 | erot = 3.33562334375849 | epot = -38.6092123987843 | etot = -31.9194627043485 -915000 ekin = 3.50776663391044 | erot = 3.60910336634357 | epot = -38.8009254120373 | etot = -31.6840554117832 -916000 ekin = 3.52773139010892 | erot = 3.4674530941274 | epot = -38.9707688836107 | etot = -31.9755843993744 -917000 ekin = 3.59076210165245 | erot = 3.4117857351299 | epot = -39.0925719913729 | etot = -32.0900241545906 -918000 ekin = 3.7045685353762 | erot = 3.18226166796498 | epot = -39.1781408185662 | etot = -32.291310615225 -919000 ekin = 3.7803778042616 | erot = 3.08638967761954 | epot = -39.2569196438482 | etot = -32.3901521619671 -920000 ekin = 3.91060781137672 | erot = 3.28711158692169 | epot = -39.3298863351684 | etot = -32.13216693687 -921000 ekin = 3.94747979949415 | erot = 3.453377720589 | epot = -39.3932618134519 | etot = -31.9924042933687 -922000 ekin = 3.94814734356937 | erot = 3.67117615571543 | epot = -39.442934644951 | etot = -31.8236111456662 -923000 ekin = 3.96148195878582 | erot = 4.16418425189008 | epot = -39.4697891977422 | etot = -31.3441229870663 -924000 ekin = 3.93156231463918 | erot = 4.23364521862781 | epot = -39.4747062603531 | etot = -31.3094987270862 -925000 ekin = 3.98364691406514 | erot = 4.37102519058194 | epot = -39.455954311955 | etot = -31.1012822073079 -926000 ekin = 3.9016583484788 | erot = 4.53983917650241 | epot = -39.3838686479858 | etot = -30.9423711230046 -927000 ekin = 3.86159556963871 | erot = 4.93409467569021 | epot = -39.300982283531 | etot = -30.505292038202 -928000 ekin = 3.88113409255633 | erot = 4.54344659797527 | epot = -39.2237313850885 | etot = -30.7991506945569 -929000 ekin = 3.73601262143401 | erot = 4.54159517313976 | epot = -39.0907845737874 | etot = -30.8131767792137 -930000 ekin = 3.62890283946134 | erot = 4.23223960576951 | epot = -38.9310668930158 | etot = -31.0699244477849 -931000 ekin = 3.51130978751943 | erot = 3.75580234575066 | epot = -38.7496742883208 | etot = -31.4825621550507 -932000 ekin = 3.4360478582471 | erot = 3.85916877458121 | epot = -38.6047820584061 | etot = -31.3095654255778 -933000 ekin = 3.34945134482961 | erot = 4.10711762351075 | epot = -38.510851150919 | etot = -31.0542821825786 -934000 ekin = 3.25407370525944 | erot = 4.02198516513935 | epot = -38.4343657155247 | etot = -31.1583068451259 -935000 ekin = 3.15706754617314 | erot = 3.94213624960975 | epot = -38.3842418910869 | etot = -31.285038095304 -936000 ekin = 3.00555649828169 | erot = 4.41385590541793 | epot = -38.3669049397814 | etot = -30.9474925360818 -937000 ekin = 2.92065396617303 | erot = 4.74523400801327 | epot = -38.3453538388337 | etot = -30.6794658646474 -938000 ekin = 2.97141948473083 | erot = 4.76974809222715 | epot = -38.3344331957964 | etot = -30.5932656188384 -939000 ekin = 2.94512706992735 | erot = 4.54496818954263 | epot = -38.3244620131105 | etot = -30.8343667536406 -940000 ekin = 2.88288211336416 | erot = 4.33037795313973 | epot = -38.3226244406597 | etot = -31.1093643741558 -941000 ekin = 3.07298949733874 | erot = 4.38312166999019 | epot = -38.3472582821343 | etot = -30.8911471148054 -942000 ekin = 3.09399973822823 | erot = 4.23262521183808 | epot = -38.3627707290365 | etot = -31.0361457789702 -943000 ekin = 3.06928348074207 | erot = 4.29810120769338 | epot = -38.3654861580835 | etot = -30.998101469648 -944000 ekin = 3.05361136554805 | erot = 4.57752136432057 | epot = -38.3891229370224 | etot = -30.7579902071538 -945000 ekin = 3.10532952733951 | erot = 4.63116672909514 | epot = -38.4481824906829 | etot = -30.7116862342482 -946000 ekin = 3.22536073155712 | erot = 4.97756078019748 | epot = -38.5304457687249 | etot = -30.3275242569703 -947000 ekin = 3.22481791886517 | erot = 4.85505897631128 | epot = -38.6306947506546 | etot = -30.5508178554781 -948000 ekin = 3.31258286730503 | erot = 4.40885070504342 | epot = -38.7111926164559 | etot = -30.9897590441074 -949000 ekin = 3.26341750645552 | erot = 4.50805562556237 | epot = -38.7582101439125 | etot = -30.9867370118946 -950000 ekin = 3.38312193033102 | erot = 4.30600402576272 | epot = -38.7909813747401 | etot = -31.1018554186463 -951000 ekin = 3.45878288324884 | erot = 3.92069079490449 | epot = -38.8089483233273 | etot = -31.429474645174 -952000 ekin = 3.42224118561199 | erot = 3.67807790241712 | epot = -38.8172186174577 | etot = -31.7168995294286 -953000 ekin = 3.53558981303889 | erot = 3.54582501818219 | epot = -38.8376037887753 | etot = -31.7561889575542 -954000 ekin = 3.74081536790968 | erot = 3.65672942044178 | epot = -38.8501623721149 | etot = -31.4526175837635 -955000 ekin = 3.7110092436565 | erot = 3.89616377536048 | epot = -38.8864415175109 | etot = -31.279268498494 -956000 ekin = 3.60593207480456 | erot = 3.60411690044688 | epot = -38.9258365620746 | etot = -31.7157875868231 -957000 ekin = 3.49530434439501 | erot = 3.8241034771156 | epot = -38.9468561104726 | etot = -31.627448288962 -958000 ekin = 3.33025913134867 | erot = 4.09361696296971 | epot = -38.956606995368 | etot = -31.5327309010496 -959000 ekin = 3.2325863398297 | erot = 4.27749630513801 | epot = -38.9400855462526 | etot = -31.4300029012849 -960000 ekin = 3.31834124707632 | erot = 4.19167538415384 | epot = -38.9006120641382 | etot = -31.3905954329081 -961000 ekin = 3.23354004257456 | erot = 4.33974592386025 | epot = -38.8709462828606 | etot = -31.2976603164258 -962000 ekin = 3.27687420354399 | erot = 4.18251799625541 | epot = -38.8399997192037 | etot = -31.3806075194043 -963000 ekin = 3.18724078299274 | erot = 4.29559449615356 | epot = -38.8215635568142 | etot = -31.3387282776679 -964000 ekin = 3.16628639784324 | erot = 4.17929146419551 | epot = -38.8033314242486 | etot = -31.4577535622098 -965000 ekin = 3.23601563824504 | erot = 4.51599223822389 | epot = -38.7801591620084 | etot = -31.0281512855395 -966000 ekin = 3.35348380272829 | erot = 3.96490873951942 | epot = -38.7593006562386 | etot = -31.4409081139909 -967000 ekin = 3.47301428118912 | erot = 3.78771221675284 | epot = -38.7263415939782 | etot = -31.4656150960363 -968000 ekin = 3.51493406845154 | erot = 3.36657292776078 | epot = -38.7364041234232 | etot = -31.8548971272109 -969000 ekin = 3.55243037222546 | erot = 3.66068265314136 | epot = -38.7529284526025 | etot = -31.5398154272357 -970000 ekin = 3.63553363347268 | erot = 3.13050605621035 | epot = -38.8016144947089 | etot = -32.0355748050258 -971000 ekin = 3.62760421034414 | erot = 3.43775684259619 | epot = -38.870763787289 | etot = -31.8054027343487 -972000 ekin = 3.66143241862989 | erot = 4.04556663388647 | epot = -38.9794799026743 | etot = -31.2724808501579 -973000 ekin = 3.7246589822928 | erot = 3.97416581320673 | epot = -39.0667487302084 | etot = -31.3679239347088 -974000 ekin = 3.99953950913791 | erot = 4.13912764019193 | epot = -39.1431741069697 | etot = -31.0045069576398 -975000 ekin = 4.00465817345131 | erot = 3.99525896460893 | epot = -39.1948973492942 | etot = -31.194980211234 -976000 ekin = 4.16803719317624 | erot = 4.27607609453618 | epot = -39.2042146461381 | etot = -30.7601013584257 -977000 ekin = 4.27763535208348 | erot = 4.3578537464676 | epot = -39.1647674598218 | etot = -30.5292783612708 -978000 ekin = 4.21509832146809 | erot = 3.96978575035229 | epot = -39.0661575270878 | etot = -30.8812734552674 -979000 ekin = 4.1121993977163 | erot = 3.86340161937279 | epot = -38.9126163242263 | etot = -30.9370153071372 -980000 ekin = 4.08548639230676 | erot = 3.71918260809163 | epot = -38.7460650378699 | etot = -30.9413960374715 -981000 ekin = 4.02033461236246 | erot = 3.54042819636898 | epot = -38.597187758635 | etot = -31.0364249499036 -982000 ekin = 4.05981657544079 | erot = 3.65178477672055 | epot = -38.4729888125583 | etot = -30.761387460397 -983000 ekin = 4.15649242216497 | erot = 3.62195027480226 | epot = -38.3342599610661 | etot = -30.5558172640988 -984000 ekin = 4.15445943144041 | erot = 3.41256983843898 | epot = -38.1946691276127 | etot = -30.6276398577333 -985000 ekin = 3.8765990108719 | erot = 3.43767805044635 | epot = -38.0505436384558 | etot = -30.7362665771376 -986000 ekin = 3.85786856381243 | erot = 3.30334700587336 | epot = -37.8996934133204 | etot = -30.7384778436346 -987000 ekin = 3.87294863787324 | erot = 3.15398232754985 | epot = -37.7929706719646 | etot = -30.7660397065415 -988000 ekin = 3.93790531951922 | erot = 3.08701498108577 | epot = -37.6532967522442 | etot = -30.6283764516392 -989000 ekin = 3.83115351568816 | erot = 3.07802242316593 | epot = -37.5101193189106 | etot = -30.6009433800565 -990000 ekin = 3.81048959043177 | erot = 3.11196082795564 | epot = -37.3832609771668 | etot = -30.4608105587794 -991000 ekin = 3.71517412131507 | erot = 3.09240412040415 | epot = -37.2833659467137 | etot = -30.4757877049945 -992000 ekin = 3.63849701384077 | erot = 2.99887074192575 | epot = -37.1786754428024 | etot = -30.5413076870359 -993000 ekin = 3.63209056043319 | erot = 3.27649085900159 | epot = -37.0906927302528 | etot = -30.182111310818 -994000 ekin = 3.59828390693157 | erot = 3.83169777268287 | epot = -37.0255816353103 | etot = -29.5955999556959 -995000 ekin = 3.75927077522085 | erot = 3.45385861701398 | epot = -36.9690811728773 | etot = -29.7559517806424 -996000 ekin = 3.7162823443018 | erot = 3.37243499359149 | epot = -36.9421300931431 | etot = -29.8534127552498 -997000 ekin = 3.60416089411945 | erot = 3.31461433836006 | epot = -36.952810875641 | etot = -30.0340356431615 -998000 ekin = 3.71457183702559 | erot = 3.42780251384754 | epot = -37.0325234658195 | etot = -29.8901491149464 -999000 ekin = 3.78703773886275 | erot = 3.63993408891199 | epot = -37.154809159371 | etot = -29.7278373315963 -1000000 ekin = 3.83883486112593 | erot = 3.47192929391939 | epot = -37.2430911050886 | etot = -29.9323269500432 - 1000000 0.10236893 -1.4701186 0.037692055 -1.2847791 5.0290761e-05 64000 -Loop time of 83.1091 on 1 procs for 1000000 steps with 26 atoms - -Performance: 10395.973 tau/day, 12032.377 timesteps/s -99.8% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 74.406 | 74.406 | 74.406 | 0.0 | 89.53 -Bond | 1.6522 | 1.6522 | 1.6522 | 0.0 | 1.99 -Neigh | 0.020569 | 0.020569 | 0.020569 | 0.0 | 0.02 -Comm | 0.20204 | 0.20204 | 0.20204 | 0.0 | 0.24 -Output | 0.23125 | 0.23125 | 0.23125 | 0.0 | 0.28 -Modify | 6.3912 | 6.3912 | 6.3912 | 0.0 | 7.69 -Other | | 0.2061 | | | 0.25 - -Nlocal: 26.0000 ave 26 max 26 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 0.00000 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 301.000 ave 301 max 301 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 301 -Ave neighs/atom = 11.576923 -Ave special neighs/atom = 5.0769231 -Neighbor list builds = 1000 -Dangerous builds = 0 - -write_data last_config.${number}.* nocoeff -write_data last_config.8.* nocoeff -System init for write_data ... -Total wall time: 0:01:23 diff --git a/examples/PACKAGES/cgdna/examples/oxDNA2/unique_bp/log.27May21.duplex4.8type.g++4 b/examples/PACKAGES/cgdna/examples/oxDNA2/unique_bp/log.27May21.duplex4.8type.g++4 deleted file mode 100644 index 2a7b689c6c..0000000000 --- a/examples/PACKAGES/cgdna/examples/oxDNA2/unique_bp/log.27May21.duplex4.8type.g++4 +++ /dev/null @@ -1,1271 +0,0 @@ -LAMMPS (27 May 2021) -variable number equal 8 -variable ofreq equal 1000 -variable efreq equal 1000 - -variable ntype equal 8 - -variable T equal 0.1 -variable rhos equal 0.2 - -units lj - -dimension 3 - -newton off - -boundary p p p - -atom_style hybrid bond ellipsoid oxdna -WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (../atom_vec_hybrid.cpp:157) -atom_modify sort 0 1.0 - -# Pair interactions require lists of neighbours to be calculated -neighbor 2.0 bin -neigh_modify every 10 delay 0 check yes - -read_data data.duplex4.8type -Reading data file ... - orthogonal box = (-20.000000 -20.000000 -20.000000) to (20.000000 20.000000 20.000000) - 1 by 2 by 2 MPI processor grid - reading atoms ... - 26 atoms - reading velocities ... - 26 velocities - scanning bonds ... - 2 = max bonds/atom - 26 ellipsoids - reading bonds ... - 24 bonds -Finding 1-2 1-3 1-4 neighbors ... - special bond factors lj: 0 0 0 - special bond factors coul: 0 0 0 - 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 = 0.001 seconds - read_data CPU = 0.005 seconds - -mass * 3.1575 # sets per-type mass if not in data file -set atom * mass 3.1575 # sets per-atom mass -Setting atom values ... - 26 settings made for mass - -group all type 1 8 -26 atoms in group all - -# oxDNA2 bond interactions - FENE backbone -bond_style oxdna2/fene -bond_coeff * 2.0 0.25 0.7564 -special_bonds lj 0 1 1 -Finding 1-2 1-3 1-4 neighbors ... - special bond factors lj: 0 1 1 - special bond factors coul: 0 0 0 - 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 = 0.000 seconds - -# 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 0.75 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 0.75 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 - -label loop -variable base loop ${ntype} -variable base loop 8 - variable basemod equal ${base}%4 - variable basemod equal 1%4 - if "${basemod} == 1" then "variable comp equal ${base}+3" "pair_coeff ${base} ${comp} 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" -variable comp equal ${base}+3 -variable comp equal 1+3 -pair_coeff ${base} ${comp} 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 1 ${comp} oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 -pair_coeff 1 4 oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 - if "${basemod} == 2" then "variable comp equal ${base}+1" "pair_coeff ${base} ${comp} 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" -next base -jump in.duplex4.8type loop -variable base loop ${ntype} -variable base loop 8 - variable basemod equal ${base}%4 - variable basemod equal 2%4 - if "${basemod} == 1" then "variable comp equal ${base}+3" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45" - if "${basemod} == 2" then "variable comp equal ${base}+1" "pair_coeff ${base} ${comp} 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" -variable comp equal ${base}+1 -variable comp equal 2+1 -pair_coeff ${base} ${comp} 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 ${comp} 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 -next base -jump in.duplex4.8type loop -variable base loop ${ntype} -variable base loop 8 - variable basemod equal ${base}%4 - variable basemod equal 3%4 - if "${basemod} == 1" then "variable comp equal ${base}+3" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45" - if "${basemod} == 2" then "variable comp equal ${base}+1" "pair_coeff ${base} ${comp} 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" -next base -jump in.duplex4.8type loop -variable base loop ${ntype} -variable base loop 8 - variable basemod equal ${base}%4 - variable basemod equal 4%4 - if "${basemod} == 1" then "variable comp equal ${base}+3" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45" - if "${basemod} == 2" then "variable comp equal ${base}+1" "pair_coeff ${base} ${comp} 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" -next base -jump in.duplex4.8type loop -variable base loop ${ntype} -variable base loop 8 - variable basemod equal ${base}%4 - variable basemod equal 5%4 - if "${basemod} == 1" then "variable comp equal ${base}+3" "pair_coeff ${base} ${comp} 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" -variable comp equal ${base}+3 -variable comp equal 5+3 -pair_coeff ${base} ${comp} 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 5 ${comp} oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 -pair_coeff 5 8 oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 - if "${basemod} == 2" then "variable comp equal ${base}+1" "pair_coeff ${base} ${comp} 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" -next base -jump in.duplex4.8type loop -variable base loop ${ntype} -variable base loop 8 - variable basemod equal ${base}%4 - variable basemod equal 6%4 - if "${basemod} == 1" then "variable comp equal ${base}+3" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45" - if "${basemod} == 2" then "variable comp equal ${base}+1" "pair_coeff ${base} ${comp} 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" -variable comp equal ${base}+1 -variable comp equal 6+1 -pair_coeff ${base} ${comp} 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 6 ${comp} 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 6 7 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 -next base -jump in.duplex4.8type loop -variable base loop ${ntype} -variable base loop 8 - variable basemod equal ${base}%4 - variable basemod equal 7%4 - if "${basemod} == 1" then "variable comp equal ${base}+3" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45" - if "${basemod} == 2" then "variable comp equal ${base}+1" "pair_coeff ${base} ${comp} 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" -next base -jump in.duplex4.8type loop -variable base loop ${ntype} -variable base loop 8 - variable basemod equal ${base}%4 - variable basemod equal 8%4 - if "${basemod} == 1" then "variable comp equal ${base}+3" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45" - if "${basemod} == 2" then "variable comp equal ${base}+1" "pair_coeff ${base} ${comp} 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" -next base -jump in.duplex4.8type loop - -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} ${rhos} 0.815 -pair_coeff * * oxdna2/dh 0.1 ${rhos} 0.815 -pair_coeff * * oxdna2/dh 0.1 0.2 0.815 - -# Langevin dynamics -fix 1 all nve/asphere -fix 2 all langevin ${T} ${T} 2.5 457145 angmom 10 -fix 2 all langevin 0.1 ${T} 2.5 457145 angmom 10 -fix 2 all langevin 0.1 0.1 2.5 457145 angmom 10 - -timestep 1e-5 - -#comm_style tiled -fix 3 all balance 1000 1.03 shift xyz 10 1.03 -comm_modify cutoff 3.8 - -compute quat all property/atom quatw quati quatj quatk - -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}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz -dump out all custom 1000 out.${number}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz -dump out all custom 1000 out.8.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz -dump_modify out sort id -dump_modify out format line "%d %d %d %22.15le %22.15le %22.15le %d %d %d %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le" - -run 1000000 -Neighbor list info ... - update every 10 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 5.6389877 - ghost atom cutoff = 5.6389877 - binsize = 2.8194939, bins = 15 15 15 - 5 neighbor lists, perpetual/occasional/extra = 5 0 0 - (1) pair oxdna2/excv, perpetual - attributes: half, newton off - pair build: half/bin/newtoff - stencil: full/bin/3d - bin: standard - (2) pair oxdna2/hbond, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (3) pair oxdna2/xstk, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (4) pair oxdna2/coaxstk, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (5) pair oxdna2/dh, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none -WARNING: Communication cutoff adjusted to 5.638987723814632 (../comm.cpp:739) -0 ekin = 3.74991604702378 | erot = 3.45272678980464 | epot = -37.3742009011421 | etot = -30.1715580643137 -Per MPI rank memory allocation (min/avg/max) = 9.571 | 9.572 | 9.573 Mbytes -Step Temp E_pair E_mol TotEng Press Volume - 0 0.099997761 -1.4717559 0.03428661 -1.2932417 5.6146609e-05 64000 -1000 ekin = 3.92430268570824 | erot = 3.29540971313705 | epot = -37.4816670091169 | etot = -30.2619546102716 -2000 ekin = 3.88644825046428 | erot = 3.58410925014822 | epot = -37.5871874286304 | etot = -30.1166299280179 -3000 ekin = 3.90603224055461 | erot = 3.78206057452861 | epot = -37.7021302921285 | etot = -30.0140374770453 -4000 ekin = 4.02636555552402 | erot = 3.91677901140303 | epot = -37.8027608694504 | etot = -29.8596163025233 -5000 ekin = 4.05442725401043 | erot = 4.07817807460239 | epot = -37.8494362833427 | etot = -29.7168309547299 -6000 ekin = 4.13499768127483 | erot = 4.03873475277247 | epot = -37.8257365098367 | etot = -29.6520040757894 -7000 ekin = 4.08584129662811 | erot = 3.98502892930338 | epot = -37.744776171106 | etot = -29.6739059451746 -8000 ekin = 4.04473728341539 | erot = 3.70461133282256 | epot = -37.6185211079512 | etot = -29.8691724917132 -9000 ekin = 3.97040375513034 | erot = 3.89171847539017 | epot = -37.4779912856655 | etot = -29.615869055145 -10000 ekin = 4.08064552796877 | erot = 4.10399273710613 | epot = -37.3378150214196 | etot = -29.1531767563447 -11000 ekin = 3.94505548567029 | erot = 4.14758664614567 | epot = -37.2085796341436 | etot = -29.1159375023277 -12000 ekin = 3.88687763742867 | erot = 4.11256727293728 | epot = -37.1168918341093 | etot = -29.1174469237433 -13000 ekin = 3.78376547312035 | erot = 3.94997258779545 | epot = -37.0636475805867 | etot = -29.3299095196709 -14000 ekin = 3.72114827358809 | erot = 3.83862755313067 | epot = -37.0539326083543 | etot = -29.4941567816355 -15000 ekin = 3.63885725366144 | erot = 3.37568559083325 | epot = -37.0775134892158 | etot = -30.0629706447211 -16000 ekin = 3.75926862366823 | erot = 3.47832285528771 | epot = -37.1763229835919 | etot = -29.938731504636 -17000 ekin = 3.80458992549718 | erot = 3.37818714949378 | epot = -37.3270848276044 | etot = -30.1443077526134 -18000 ekin = 3.81685915102048 | erot = 3.82235577807969 | epot = -37.4876996492705 | etot = -29.8484847201703 -19000 ekin = 3.80633274630077 | erot = 3.8039328333736 | epot = -37.6386270441084 | etot = -30.028361464434 -20000 ekin = 3.77027693322165 | erot = 3.97848447130841 | epot = -37.7861726918926 | etot = -30.0374112873625 -21000 ekin = 3.75594248876352 | erot = 3.90400523936658 | epot = -37.9165000666024 | etot = -30.2565523384723 -22000 ekin = 3.81729390633802 | erot = 3.70298358069274 | epot = -38.0211478246462 | etot = -30.5008703376154 -23000 ekin = 3.86462773298721 | erot = 3.52903064555341 | epot = -38.0539868057477 | etot = -30.6603284272071 -24000 ekin = 3.84611190496181 | erot = 3.47876891204866 | epot = -38.0524942369904 | etot = -30.7276134199799 -25000 ekin = 3.88431543220182 | erot = 3.80956733596667 | epot = -38.0090041212112 | etot = -30.3151213530427 -26000 ekin = 3.88520717073552 | erot = 4.04667753560866 | epot = -37.9336134642013 | etot = -30.0017287578571 -27000 ekin = 3.83553778749005 | erot = 4.18222306888362 | epot = -37.8633670830474 | etot = -29.8456062266737 -28000 ekin = 3.83638307293673 | erot = 4.13838046178307 | epot = -37.8079901228044 | etot = -29.8332265880846 -29000 ekin = 3.81360349447094 | erot = 4.16358811310864 | epot = -37.7885827024555 | etot = -29.8113910948759 -30000 ekin = 3.89572360919441 | erot = 4.04566996469674 | epot = -37.7874054211311 | etot = -29.84601184724 -31000 ekin = 3.89393888302718 | erot = 3.55790326104627 | epot = -37.8038131932178 | etot = -30.3519710491444 -32000 ekin = 3.80317271692918 | erot = 3.54273524643272 | epot = -37.8451815180301 | etot = -30.4992735546682 -33000 ekin = 3.78703980355191 | erot = 3.99364624500488 | epot = -37.9406281896734 | etot = -30.1599421411166 -34000 ekin = 3.77142087668807 | erot = 3.88594611308813 | epot = -38.097584352555 | etot = -30.4402173627788 -35000 ekin = 3.71264930628466 | erot = 3.65225843687418 | epot = -38.2835289304067 | etot = -30.9186211872479 -36000 ekin = 3.74220790707641 | erot = 3.95952222810293 | epot = -38.4596915935922 | etot = -30.7579614584129 -37000 ekin = 3.82423101226177 | erot = 4.44859396622365 | epot = -38.6538277887212 | etot = -30.3810028102358 -38000 ekin = 3.69455547696862 | erot = 4.82722829899228 | epot = -38.8348230288023 | etot = -30.3130392528414 -39000 ekin = 3.5954890965849 | erot = 5.03318978839678 | epot = -38.9632877762132 | etot = -30.3346088912316 -40000 ekin = 3.7239082672625 | erot = 4.77008246177599 | epot = -39.0432740898072 | etot = -30.5492833607687 -41000 ekin = 3.71845130286974 | erot = 4.66721188475359 | epot = -39.0678678855713 | etot = -30.6822046979479 -42000 ekin = 3.5469605515821 | erot = 4.50731751167304 | epot = -39.0616854007739 | etot = -31.0074073375187 -43000 ekin = 3.57495163768248 | erot = 4.94852093613523 | epot = -39.0169365666547 | etot = -30.493463992837 -44000 ekin = 3.52915394890506 | erot = 5.14481752350032 | epot = -38.9320102816114 | etot = -30.258038809206 -45000 ekin = 3.36103362047063 | erot = 5.30737062665206 | epot = -38.8074049309155 | etot = -30.1390006837928 -46000 ekin = 3.33204426677158 | erot = 4.63880623753679 | epot = -38.6602813061652 | etot = -30.6894308018569 -47000 ekin = 3.34546960167669 | erot = 4.072379763769 | epot = -38.5241501078281 | etot = -31.1063007423824 -48000 ekin = 3.40049787952112 | erot = 4.05251615432405 | epot = -38.3938498073687 | etot = -30.9408357735235 -49000 ekin = 3.31008896923648 | erot = 4.20737258711336 | epot = -38.2514760468933 | etot = -30.7340144905435 -50000 ekin = 3.27384446847297 | erot = 3.84861240213718 | epot = -38.0781706006623 | etot = -30.9557137300522 -51000 ekin = 3.28837845708164 | erot = 4.03176750511309 | epot = -37.9124524403703 | etot = -30.5923064781756 -52000 ekin = 3.3261261077424 | erot = 3.69449114481263 | epot = -37.7461543084426 | etot = -30.7255370558875 -53000 ekin = 3.24704253260756 | erot = 3.82351300738067 | epot = -37.5996085904181 | etot = -30.5290530504299 -54000 ekin = 3.28722266262306 | erot = 3.86366065026156 | epot = -37.4297798097104 | etot = -30.2788964968257 -55000 ekin = 3.24079189906262 | erot = 3.69908024112639 | epot = -37.2469422361789 | etot = -30.3070700959899 -56000 ekin = 3.183124569803 | erot = 3.47133297155146 | epot = -37.0860684089791 | etot = -30.4316108676246 -57000 ekin = 3.22541795737962 | erot = 3.05594699251087 | epot = -36.9568071104528 | etot = -30.6754421605623 -58000 ekin = 3.32107899021702 | erot = 2.99608132055983 | epot = -36.8451019319952 | etot = -30.5279416212183 -59000 ekin = 3.3775603338752 | erot = 3.02468556348897 | epot = -36.7527120143507 | etot = -30.3504661169865 -60000 ekin = 3.3783851820659 | erot = 2.80486585978131 | epot = -36.6500489307871 | etot = -30.4667978889399 -61000 ekin = 3.4259305825981 | erot = 2.57336693961335 | epot = -36.5598996921942 | etot = -30.5606021699827 -62000 ekin = 3.38330194206295 | erot = 2.48716523240079 | epot = -36.4917506706078 | etot = -30.6212834961441 -63000 ekin = 3.23944564751902 | erot = 2.68514269262901 | epot = -36.4581690118127 | etot = -30.5335806716646 -64000 ekin = 3.12857340842367 | erot = 2.81379000215884 | epot = -36.4694531808169 | etot = -30.5270897702344 -65000 ekin = 3.0972900172278 | erot = 2.97796742393482 | epot = -36.4999099304858 | etot = -30.4246524893232 -66000 ekin = 3.02532625214509 | erot = 2.98352661182224 | epot = -36.5477137384001 | etot = -30.5388608744328 -67000 ekin = 3.14798260660729 | erot = 3.20065089850768 | epot = -36.6320762786642 | etot = -30.2834427735492 -68000 ekin = 3.28121216444371 | erot = 3.27703862715896 | epot = -36.7797333797323 | etot = -30.2214825881296 -69000 ekin = 3.39109863872899 | erot = 3.49453676740748 | epot = -36.9477169900692 | etot = -30.0620815839328 -70000 ekin = 3.52145416968701 | erot = 3.19663795891378 | epot = -37.1459833247571 | etot = -30.4278911961563 -71000 ekin = 3.72588366820837 | erot = 3.11523594110614 | epot = -37.3394708863316 | etot = -30.4983512770171 -72000 ekin = 3.87053189634972 | erot = 3.51504753627359 | epot = -37.5837173340768 | etot = -30.1981379014535 -73000 ekin = 4.043534645073 | erot = 3.57819581965021 | epot = -37.8491002809696 | etot = -30.2273698162464 -74000 ekin = 4.21655599164747 | erot = 3.67972843708688 | epot = -38.0370200626724 | etot = -30.1407356339381 -75000 ekin = 4.2751803734558 | erot = 3.50148075250732 | epot = -38.1503543696657 | etot = -30.3736932437026 -76000 ekin = 4.39260378383777 | erot = 3.17711135808546 | epot = -38.2269779234848 | etot = -30.6572627815615 -77000 ekin = 4.46694156592454 | erot = 3.28356630286401 | epot = -38.2567512319265 | etot = -30.506243363138 -78000 ekin = 4.58031785764229 | erot = 3.27581240698066 | epot = -38.2501645622451 | etot = -30.3940342976221 -79000 ekin = 4.74132912230535 | erot = 3.40062659497661 | epot = -38.2259226034585 | etot = -30.0839668861766 -80000 ekin = 4.84478519554072 | erot = 3.56980153308286 | epot = -38.14766861013 | etot = -29.7330818815064 -81000 ekin = 4.71163727717015 | erot = 3.65201658810459 | epot = -38.0489180007765 | etot = -29.6852641355017 -82000 ekin = 4.62310894573492 | erot = 3.61128178949357 | epot = -37.9515873690417 | etot = -29.7171966338132 -83000 ekin = 4.53890753637813 | erot = 3.79707688079936 | epot = -37.8589639327863 | etot = -29.5229795156088 -84000 ekin = 4.51952558800272 | erot = 3.75897913437636 | epot = -37.8043394039473 | etot = -29.5258346815682 -85000 ekin = 4.44986224636044 | erot = 4.10169839029415 | epot = -37.7952059629819 | etot = -29.2436453263273 -86000 ekin = 4.40335859262171 | erot = 4.18303158637893 | epot = -37.840594671262 | etot = -29.2542044922614 -87000 ekin = 4.34352629789854 | erot = 4.00093225674539 | epot = -37.8981775676818 | etot = -29.5537190130379 -88000 ekin = 4.39692532206221 | erot = 3.88765396717304 | epot = -37.9120170018269 | etot = -29.6274377125917 -89000 ekin = 4.3589540780767 | erot = 4.0687705270632 | epot = -37.8812041939536 | etot = -29.4534795888137 -90000 ekin = 4.20715511673659 | erot = 3.96880041117212 | epot = -37.8268382933969 | etot = -29.6508827654882 -91000 ekin = 4.2202199323169 | erot = 4.12841045745315 | epot = -37.7475084891388 | etot = -29.3988780993687 -92000 ekin = 4.1326498688273 | erot = 3.86635436032376 | epot = -37.6428932571545 | etot = -29.6438890280035 -93000 ekin = 4.05697056146658 | erot = 3.48249980793546 | epot = -37.5034004108467 | etot = -29.9639300414447 -94000 ekin = 3.85560920909744 | erot = 3.51617278195642 | epot = -37.371684822218 | etot = -29.9999028311642 -95000 ekin = 3.7069616782419 | erot = 3.7453999268692 | epot = -37.2425364302767 | etot = -29.7901748251656 -96000 ekin = 3.64541489153227 | erot = 3.55177042583784 | epot = -37.1071295289257 | etot = -29.9099442115556 -97000 ekin = 3.59427366044239 | erot = 3.58237376190961 | epot = -36.9903312497973 | etot = -29.8136838274453 -98000 ekin = 3.36609732779817 | erot = 3.78920076230078 | epot = -36.8893462899042 | etot = -29.7340481998052 -99000 ekin = 3.24308716626432 | erot = 3.98439513504784 | epot = -36.7958275145326 | etot = -29.5683452132204 -100000 ekin = 3.10105716620438 | erot = 3.88380514198999 | epot = -36.7237148853879 | etot = -29.7388525771935 -101000 ekin = 3.05392814208233 | erot = 3.92712981026601 | epot = -36.701962452506 | etot = -29.7209045001576 -102000 ekin = 3.21793305977178 | erot = 4.11601242104532 | epot = -36.7682713932638 | etot = -29.4343259124467 -103000 ekin = 3.29518049820435 | erot = 4.13622147772539 | epot = -36.8839850328129 | etot = -29.4525830568832 -104000 ekin = 3.38349143563889 | erot = 4.1183455666037 | epot = -37.0170458924454 | etot = -29.5152088902028 -105000 ekin = 3.43063719220638 | erot = 4.19281995644327 | epot = -37.150125503217 | etot = -29.5266683545673 -106000 ekin = 3.3930587869785 | erot = 4.59139499879992 | epot = -37.2962927182996 | etot = -29.3118389325211 -107000 ekin = 3.49611625167344 | erot = 4.42190170056941 | epot = -37.4298253792172 | etot = -29.5118074269743 -108000 ekin = 3.59165643487494 | erot = 4.73333858652918 | epot = -37.482137044902 | etot = -29.1571420234978 -109000 ekin = 3.59878557010229 | erot = 5.08720641062802 | epot = -37.4454225962908 | etot = -28.7594306155605 -110000 ekin = 3.52607850054465 | erot = 4.92743402067557 | epot = -37.33464551381 | etot = -28.8811329925897 -111000 ekin = 3.52196404281882 | erot = 4.48970120472559 | epot = -37.2166378630308 | etot = -29.2049726154863 -112000 ekin = 3.64094551226758 | erot = 4.18578082474331 | epot = -37.1356107687899 | etot = -29.3088844317791 -113000 ekin = 3.59908785035488 | erot = 3.81929848767613 | epot = -37.1563156196511 | etot = -29.7379292816201 -114000 ekin = 3.73247165614552 | erot = 3.7191219132616 | epot = -37.1841072802386 | etot = -29.7325137108315 -115000 ekin = 3.81386546938849 | erot = 3.49889872890822 | epot = -37.2616543115737 | etot = -29.948890113277 -116000 ekin = 4.05829999340919 | erot = 3.58390665501405 | epot = -37.4003005682591 | etot = -29.7580939198359 -117000 ekin = 4.27550110925089 | erot = 3.79076820440125 | epot = -37.5923004712666 | etot = -29.5260311576145 -118000 ekin = 4.45490103530269 | erot = 3.77915185795812 | epot = -37.7846946186124 | etot = -29.5506417253515 -119000 ekin = 4.58790399115696 | erot = 3.86870152715706 | epot = -37.9811558924431 | etot = -29.5245503741291 -120000 ekin = 4.92259141545412 | erot = 3.84940365834982 | epot = -38.1382043293411 | etot = -29.3662092555371 -121000 ekin = 5.13183269148667 | erot = 4.03705087488496 | epot = -38.2560800244005 | etot = -29.0871964580288 -122000 ekin = 5.17140868558226 | erot = 3.61810962674133 | epot = -38.3381390234359 | etot = -29.5486207111123 -123000 ekin = 5.28384467069957 | erot = 4.14897954513993 | epot = -38.3803925391061 | etot = -28.9475683232666 -124000 ekin = 5.45144965935832 | erot = 3.74948516195925 | epot = -38.4152715166921 | etot = -29.2143366953745 -125000 ekin = 5.49907232704504 | erot = 3.62957174075197 | epot = -38.4698081948487 | etot = -29.3411641270517 -126000 ekin = 5.81275552922944 | erot = 3.50370762045612 | epot = -38.5369283444346 | etot = -29.2204651947491 -127000 ekin = 5.71810535961462 | erot = 3.50153411217264 | epot = -38.6097648991183 | etot = -29.390125427331 -128000 ekin = 5.59769610955185 | erot = 2.99726680348478 | epot = -38.6545287261786 | etot = -30.059565813142 -129000 ekin = 5.51657182067137 | erot = 3.37515224045319 | epot = -38.6909141535699 | etot = -29.7991900924454 -130000 ekin = 5.46626997343554 | erot = 3.77525421867741 | epot = -38.7059148210791 | etot = -29.4643906289662 -131000 ekin = 5.369877414402 | erot = 3.92459463488634 | epot = -38.6781199948582 | etot = -29.3836479455698 -132000 ekin = 5.13704854270014 | erot = 3.89365302265538 | epot = -38.6113331110915 | etot = -29.580631545736 -133000 ekin = 5.04851208372184 | erot = 4.17613618410306 | epot = -38.4969113589734 | etot = -29.2722630911485 -134000 ekin = 4.96335667475941 | erot = 4.28428652813741 | epot = -38.308416110038 | etot = -29.0607729071412 -135000 ekin = 4.67485522816795 | erot = 3.71485446937039 | epot = -38.0437601659662 | etot = -29.6540504684278 -136000 ekin = 4.4890629916043 | erot = 4.19015103736215 | epot = -37.7533241067258 | etot = -29.0741100777593 -137000 ekin = 4.31371561077616 | erot = 3.47925724303299 | epot = -37.4739407743081 | etot = -29.6809679204989 -138000 ekin = 3.96696543473023 | erot = 3.71675428283175 | epot = -37.2042587721437 | etot = -29.5205390545817 -139000 ekin = 3.59101315513219 | erot = 3.64278698721068 | epot = -36.9457852108051 | etot = -29.7119850684622 -140000 ekin = 3.44095423425017 | erot = 3.49830537198652 | epot = -36.7203613080872 | etot = -29.7811017018505 -141000 ekin = 3.36296546737369 | erot = 3.56983741924066 | epot = -36.4964767451357 | etot = -29.5636738585213 -142000 ekin = 3.18252441669259 | erot = 3.32935464682758 | epot = -36.3244758925308 | etot = -29.8125968290106 -143000 ekin = 3.18465930443846 | erot = 3.56170045589814 | epot = -36.2215210957505 | etot = -29.4751613354139 -144000 ekin = 3.08106725409747 | erot = 3.50261030291633 | epot = -36.1512447258049 | etot = -29.5675671687911 -145000 ekin = 3.08093776365794 | erot = 3.51948185643724 | epot = -36.0863085456317 | etot = -29.4858889255365 -146000 ekin = 3.02030159479387 | erot = 3.3739730546246 | epot = -36.0845314152703 | etot = -29.6902567658518 -147000 ekin = 3.0413907298566 | erot = 3.36603954258596 | epot = -36.1557232229402 | etot = -29.7482929504977 -148000 ekin = 3.14853067203595 | erot = 3.14562859809704 | epot = -36.2494960139439 | etot = -29.9553367438109 -149000 ekin = 3.18195150813314 | erot = 3.58071760906443 | epot = -36.3477640598882 | etot = -29.5850949426907 -150000 ekin = 3.21133048800031 | erot = 3.85389957660328 | epot = -36.4132627454733 | etot = -29.3480326808697 -151000 ekin = 3.3414410423208 | erot = 3.49391537632178 | epot = -36.47829445309 | etot = -29.6429380344474 -152000 ekin = 3.38469121090166 | erot = 3.35926284582918 | epot = -36.5578474424856 | etot = -29.8138933857547 -153000 ekin = 3.52527639525701 | erot = 3.56811727016358 | epot = -36.6674257186129 | etot = -29.5740320531923 -154000 ekin = 3.77924799771095 | erot = 3.5214579525681 | epot = -36.7622601921048 | etot = -29.4615542418258 -155000 ekin = 3.83418008764662 | erot = 3.28305394597573 | epot = -36.8282659682374 | etot = -29.7110319346151 -156000 ekin = 3.87517167307552 | erot = 2.7562101543893 | epot = -36.8507311290664 | etot = -30.2193493016016 -157000 ekin = 3.89846784481937 | erot = 3.03513966490494 | epot = -36.8490467787069 | etot = -29.9154392689826 -158000 ekin = 3.86372390524165 | erot = 3.0673314083842 | epot = -36.8143502444316 | etot = -29.8832949308058 -159000 ekin = 3.87560822586875 | erot = 2.72238394226955 | epot = -36.7720066653759 | etot = -30.1740144972376 -160000 ekin = 3.81659540649487 | erot = 2.79162883042019 | epot = -36.745609213871 | etot = -30.137384976956 -161000 ekin = 3.90364665450438 | erot = 2.85891130626961 | epot = -36.6767188031099 | etot = -29.9141608423359 -162000 ekin = 3.93432840871727 | erot = 3.23277686088047 | epot = -36.60685028113 | etot = -29.4397450115322 -163000 ekin = 3.97425577903338 | erot = 2.70754263327096 | epot = -36.5720643915924 | etot = -29.890265979288 -164000 ekin = 3.91949827572788 | erot = 3.05668804181471 | epot = -36.5812838593575 | etot = -29.6050975418149 -165000 ekin = 3.99425179561608 | erot = 3.29785069907607 | epot = -36.6379374004751 | etot = -29.345834905783 -166000 ekin = 4.02904533815474 | erot = 3.36634066781855 | epot = -36.7340868254029 | etot = -29.3387008194296 -167000 ekin = 4.03733260336922 | erot = 3.51733984448521 | epot = -36.8476519248263 | etot = -29.2929794769719 -168000 ekin = 4.01641387278262 | erot = 3.37538682559192 | epot = -36.9710980220148 | etot = -29.5792973236403 -169000 ekin = 3.94799788749928 | erot = 3.38842418926867 | epot = -37.1207420196424 | etot = -29.7843199428744 -170000 ekin = 3.98944239104452 | erot = 3.56779767670648 | epot = -37.2922600249326 | etot = -29.7350199571816 -171000 ekin = 4.04980262307219 | erot = 3.87308310464248 | epot = -37.4956434312003 | etot = -29.5727577034856 -172000 ekin = 4.10498686244998 | erot = 4.24595756362569 | epot = -37.6879527015205 | etot = -29.3370082754448 -173000 ekin = 4.12919710204796 | erot = 4.28575123018842 | epot = -37.8940672883479 | etot = -29.4791189561115 -174000 ekin = 4.04607401980617 | erot = 4.41784593637473 | epot = -38.1063274639924 | etot = -29.6424075078115 -175000 ekin = 4.13007220306847 | erot = 4.39679134693123 | epot = -38.3139522350302 | etot = -29.7870886850305 -176000 ekin = 4.14146369640392 | erot = 4.2556500250018 | epot = -38.5085743578719 | etot = -30.1114606364662 -177000 ekin = 4.33605278083781 | erot = 4.58687123058824 | epot = -38.6633454116433 | etot = -29.7404214002173 -178000 ekin = 4.32688916484258 | erot = 4.50454813785642 | epot = -38.7700089206445 | etot = -29.9385716179455 -179000 ekin = 4.39331384776139 | erot = 4.88121292734146 | epot = -38.8147888868654 | etot = -29.5402621117625 -180000 ekin = 4.36409495919737 | erot = 4.62653667682629 | epot = -38.7920356589672 | etot = -29.8014040229435 -181000 ekin = 4.40002739116585 | erot = 4.26572305349584 | epot = -38.7320900980018 | etot = -30.0663396533401 -182000 ekin = 4.38584471768771 | erot = 4.03958660380969 | epot = -38.6652721860916 | etot = -30.2398408645942 -183000 ekin = 4.38872118980224 | erot = 4.03920994265183 | epot = -38.5494953603397 | etot = -30.1215642278857 -184000 ekin = 4.58261674670921 | erot = 4.09854761999454 | epot = -38.3858248419668 | etot = -29.7046604752631 -185000 ekin = 4.61324410405521 | erot = 4.15998485211173 | epot = -38.1895073749226 | etot = -29.4162784187557 -186000 ekin = 4.58712030480558 | erot = 3.80292929559519 | epot = -37.9691363595879 | etot = -29.5790867591871 -187000 ekin = 4.49704057160045 | erot = 3.79953063209059 | epot = -37.7563677349904 | etot = -29.4597965312994 -188000 ekin = 4.67801335458777 | erot = 3.94614018085653 | epot = -37.5596730791519 | etot = -28.9355195437076 -189000 ekin = 4.7263502885126 | erot = 3.9798634268042 | epot = -37.3737961852728 | etot = -28.667582469956 -190000 ekin = 4.70422886783179 | erot = 3.76567525080944 | epot = -37.1968328742627 | etot = -28.7269287556214 -191000 ekin = 4.76615905270464 | erot = 4.11771710042017 | epot = -37.0524866708235 | etot = -28.1686105176987 -192000 ekin = 4.66334615993974 | erot = 4.32180108624847 | epot = -36.9281089002544 | etot = -27.9429616540662 -193000 ekin = 4.5422727261274 | erot = 4.37403333624765 | epot = -36.8106507982273 | etot = -27.8943447358523 -194000 ekin = 4.46258388626876 | erot = 4.57094153868298 | epot = -36.7126835627949 | etot = -27.6791581378432 -195000 ekin = 4.26009039309735 | erot = 5.10893274622639 | epot = -36.6717506302945 | etot = -27.3027274909708 -196000 ekin = 4.24016895096483 | erot = 4.95101320260763 | epot = -36.6607739952161 | etot = -27.4695918416436 -197000 ekin = 4.0755550793312 | erot = 5.33731157611758 | epot = -36.6886082622524 | etot = -27.2757416068037 -198000 ekin = 3.9809171395143 | erot = 5.37374733968369 | epot = -36.7238260637154 | etot = -27.3691615845174 -199000 ekin = 4.00067330792124 | erot = 5.3603518042305 | epot = -36.764372481588 | etot = -27.4033473694362 -200000 ekin = 3.91652525768025 | erot = 4.88675678602841 | epot = -36.7730308398536 | etot = -27.969748796145 -201000 ekin = 3.81609915882248 | erot = 4.31400854830177 | epot = -36.7481890160659 | etot = -28.6180813089416 -202000 ekin = 3.71932569397631 | erot = 4.38569878861448 | epot = -36.6956778034213 | etot = -28.5906533208305 -203000 ekin = 3.64290623072102 | erot = 4.37503789459276 | epot = -36.6304609598591 | etot = -28.6125168345453 -204000 ekin = 3.52854777039998 | erot = 4.29732321046279 | epot = -36.5744389849194 | etot = -28.7485680040566 -205000 ekin = 3.4768831982614 | erot = 4.0520539676819 | epot = -36.5314565547125 | etot = -29.0025193887692 -206000 ekin = 3.57867350058535 | erot = 4.28681914674893 | epot = -36.5152410045854 | etot = -28.6497483572511 -207000 ekin = 3.67789472949151 | erot = 4.07649115773262 | epot = -36.4807964879222 | etot = -28.7264106006981 -208000 ekin = 3.75162300302661 | erot = 3.99412890438543 | epot = -36.4719013777701 | etot = -28.7261494703581 -209000 ekin = 3.82882555477005 | erot = 4.07806686544371 | epot = -36.5274965379161 | etot = -28.6206041177023 -210000 ekin = 3.94589957381378 | erot = 4.05524037388615 | epot = -36.6356567037895 | etot = -28.6345167560895 -211000 ekin = 4.07654365300279 | erot = 3.99406586158679 | epot = -36.7715123193752 | etot = -28.7009028047856 -212000 ekin = 4.2840931333187 | erot = 4.41351434873049 | epot = -36.9240266223073 | etot = -28.2264191402581 -213000 ekin = 4.49200123946036 | erot = 4.57752549048046 | epot = -37.0744914076603 | etot = -28.0049646777194 -214000 ekin = 4.68170470060604 | erot = 4.83486386570169 | epot = -37.2372407583261 | etot = -27.7206721920184 -215000 ekin = 4.98081379617958 | erot = 4.46606343482534 | epot = -37.4068324828889 | etot = -27.959955251884 -216000 ekin = 5.16729766417706 | erot = 4.60318830168444 | epot = -37.5464555705166 | etot = -27.7759696046551 -217000 ekin = 5.38386929678608 | erot = 4.7775249437354 | epot = -37.6405601527452 | etot = -27.4791659122238 -218000 ekin = 5.7058164504659 | erot = 4.70370884810713 | epot = -37.6984019699825 | etot = -27.2888766714095 -219000 ekin = 5.88600523163654 | erot = 4.58694924042796 | epot = -37.7125786046508 | etot = -27.2396241325863 -220000 ekin = 6.15427965489048 | erot = 4.4293131697244 | epot = -37.684602076139 | etot = -27.1010092515241 -221000 ekin = 6.20955938016028 | erot = 4.5400172518757 | epot = -37.6213945439902 | etot = -26.8718179119542 -222000 ekin = 6.245684726226 | erot = 4.97311797105747 | epot = -37.5132484834202 | etot = -26.2944457861367 -223000 ekin = 6.23087495739563 | erot = 4.87026240860726 | epot = -37.4093126450279 | etot = -26.308175279025 -224000 ekin = 6.34215727178204 | erot = 4.95416073100327 | epot = -37.3138628835634 | etot = -26.0175448807781 -225000 ekin = 6.34418551658382 | erot = 4.97197547495996 | epot = -37.2296241301022 | etot = -25.9134631385584 -226000 ekin = 6.27234146176852 | erot = 4.71232076169797 | epot = -37.1649091144301 | etot = -26.1802468909636 -227000 ekin = 6.2978205054749 | erot = 4.6427999636898 | epot = -37.1521034204924 | etot = -26.2114829513277 -228000 ekin = 6.45215375342435 | erot = 4.66543105642573 | epot = -37.1176036705896 | etot = -26.0000188607395 -229000 ekin = 6.57609932445515 | erot = 4.31104294387344 | epot = -37.0319087568372 | etot = -26.1447664885086 -230000 ekin = 6.39415967649336 | erot = 4.16613500609569 | epot = -36.9020701489008 | etot = -26.3417754663118 -231000 ekin = 6.06981997767599 | erot = 4.16164382029996 | epot = -36.7672531588273 | etot = -26.5357893608513 -232000 ekin = 6.07851417086657 | erot = 3.9261416963498 | epot = -36.6287349588698 | etot = -26.6240790916534 -233000 ekin = 5.86578448983439 | erot = 3.89415959164456 | epot = -36.4650343354141 | etot = -26.7050902539352 -234000 ekin = 5.66525736866315 | erot = 3.89419060194094 | epot = -36.3317105619271 | etot = -26.772262591323 -235000 ekin = 5.45947253618461 | erot = 3.51915643493529 | epot = -36.187740376365 | etot = -27.2091114052451 -236000 ekin = 5.23839596197821 | erot = 3.35080370425694 | epot = -36.0601413821494 | etot = -27.4709417159143 -237000 ekin = 5.1101503869311 | erot = 3.41418634041018 | epot = -35.9797234474537 | etot = -27.4553867201124 -238000 ekin = 5.07705507560338 | erot = 3.55422258848856 | epot = -35.9558941013151 | etot = -27.3246164372232 -239000 ekin = 5.11036683512679 | erot = 3.60903830571299 | epot = -35.9686036709473 | etot = -27.2491985301075 -240000 ekin = 5.05273101840571 | erot = 3.85355249273444 | epot = -36.0380166955235 | etot = -27.1317331843833 -241000 ekin = 5.09369536459432 | erot = 3.64338000437258 | epot = -36.1343234897528 | etot = -27.3972481207859 -242000 ekin = 5.26488817621371 | erot = 4.01055195692819 | epot = -36.2412063129132 | etot = -26.9657661797713 -243000 ekin = 5.23195261673081 | erot = 4.46546566729792 | epot = -36.3456054296423 | etot = -26.6481871456136 -244000 ekin = 5.2263873943456 | erot = 4.31088904489877 | epot = -36.4415840114132 | etot = -26.9043075721688 -245000 ekin = 5.4485313703965 | erot = 4.1760797727831 | epot = -36.5182986507186 | etot = -26.893687507539 -246000 ekin = 5.514569703999 | erot = 3.74595442038546 | epot = -36.5760003166759 | etot = -27.3154761922915 -247000 ekin = 5.60809096900033 | erot = 4.1530771765417 | epot = -36.6102851986095 | etot = -26.8491170530675 -248000 ekin = 5.44607700345191 | erot = 4.00137483235474 | epot = -36.6173189081378 | etot = -27.1698670723311 -249000 ekin = 5.39824066997525 | erot = 4.00527284085329 | epot = -36.6178595818605 | etot = -27.214346071032 -250000 ekin = 5.40591864200742 | erot = 3.83152692098416 | epot = -36.5913298844141 | etot = -27.3538843214225 -251000 ekin = 5.42515843147862 | erot = 3.74120297831913 | epot = -36.5372880481642 | etot = -27.3709266383664 -252000 ekin = 5.47125756589202 | erot = 3.93923600749381 | epot = -36.471810314552 | etot = -27.0613167411661 -253000 ekin = 5.45280164405867 | erot = 4.07788577485892 | epot = -36.3971958399348 | etot = -26.8665084210172 -254000 ekin = 5.3513601049315 | erot = 4.05065697891602 | epot = -36.3208515747322 | etot = -26.9188344908847 -255000 ekin = 5.26929844479146 | erot = 3.99546469631083 | epot = -36.2503502909161 | etot = -26.9855871498138 -256000 ekin = 5.28023678974977 | erot = 4.22040986008186 | epot = -36.1946445254543 | etot = -26.6939978756227 -257000 ekin = 5.06048081748216 | erot = 4.23177072888008 | epot = -36.1310700373968 | etot = -26.8388184910345 -258000 ekin = 5.04266904507247 | erot = 4.32321520328045 | epot = -36.0647093578741 | etot = -26.6988251095212 -259000 ekin = 4.83091830266297 | erot = 4.34656742782648 | epot = -36.0089991272053 | etot = -26.8315133967159 -260000 ekin = 4.8366999116753 | erot = 4.25709648660373 | epot = -35.9697036974581 | etot = -26.8759072991791 -261000 ekin = 4.77396719262911 | erot = 4.09292214976309 | epot = -35.9054139064698 | etot = -27.0385245640776 -262000 ekin = 4.66601270858316 | erot = 3.73102576614686 | epot = -35.8157479345083 | etot = -27.4187094597782 -263000 ekin = 4.5802706196014 | erot = 3.74679758350907 | epot = -35.763125473781 | etot = -27.4360572706705 -264000 ekin = 4.65921569864806 | erot = 3.90501973344001 | epot = -35.7356757776833 | etot = -27.1714403455952 -265000 ekin = 4.67586149937246 | erot = 3.94654925905539 | epot = -35.7049387943745 | etot = -27.0825280359466 -266000 ekin = 4.69584694538507 | erot = 3.98055672084537 | epot = -35.6673176149256 | etot = -26.9909139486952 -267000 ekin = 4.78499421532903 | erot = 4.03648169158355 | epot = -35.6392507408887 | etot = -26.8177748339762 -268000 ekin = 4.84316914009027 | erot = 3.99860778002458 | epot = -35.6448334716846 | etot = -26.8030565515698 -269000 ekin = 4.90837806472302 | erot = 4.04652570535924 | epot = -35.649642070165 | etot = -26.6947383000828 -270000 ekin = 4.78579400655265 | erot = 4.34179455226949 | epot = -35.6115561484003 | etot = -26.4839675895782 -271000 ekin = 4.85153732395756 | erot = 3.76641259729531 | epot = -35.6137753066569 | etot = -26.9958253854041 -272000 ekin = 4.97803664593748 | erot = 4.19853764559909 | epot = -35.6642256780782 | etot = -26.4876513865416 -273000 ekin = 4.99431287425834 | erot = 4.16775756950281 | epot = -35.7125500141222 | etot = -26.550479570361 -274000 ekin = 5.02755533075287 | erot = 4.06015777810463 | epot = -35.7335253506929 | etot = -26.6458122418354 -275000 ekin = 4.96372481963251 | erot = 4.27522667590908 | epot = -35.7375976828855 | etot = -26.4986461873439 -276000 ekin = 5.07934127118672 | erot = 4.03884457577096 | epot = -35.7684807851678 | etot = -26.6502949382101 -277000 ekin = 5.11065676525152 | erot = 3.89593355388432 | epot = -35.8299825238661 | etot = -26.8233922047303 -278000 ekin = 5.1443449346496 | erot = 4.10431801630134 | epot = -35.9156424264972 | etot = -26.6669794755462 -279000 ekin = 5.13854043459778 | erot = 3.33687958464079 | epot = -35.956728093981 | etot = -27.4813080747424 -280000 ekin = 5.13698711985589 | erot = 3.1321095347808 | epot = -35.9663254349012 | etot = -27.6972287802645 -281000 ekin = 5.12014323326413 | erot = 3.01072130069925 | epot = -35.9687821467587 | etot = -27.8379176127953 -282000 ekin = 5.07487298196239 | erot = 2.78222371236679 | epot = -35.9666224009215 | etot = -28.1095257065923 -283000 ekin = 4.93728532174466 | erot = 2.51682526487924 | epot = -36.0092096947436 | etot = -28.5550991081197 -284000 ekin = 5.10799487537405 | erot = 2.3440616424374 | epot = -36.0766867016227 | etot = -28.6246301838113 -285000 ekin = 5.21438921803052 | erot = 2.42355410917329 | epot = -36.1686025783616 | etot = -28.5306592511578 -286000 ekin = 5.22674428893651 | erot = 2.43127546535983 | epot = -36.2811716154221 | etot = -28.6231518611258 -287000 ekin = 5.42842235635998 | erot = 2.80110266939557 | epot = -36.3926299688273 | etot = -28.1631049430717 -288000 ekin = 5.53841609379908 | erot = 3.04198571498586 | epot = -36.5118610231699 | etot = -27.9314592143849 -289000 ekin = 5.34670403011154 | erot = 3.09938875481729 | epot = -36.6304827875401 | etot = -28.1843900026112 -290000 ekin = 5.34231674745526 | erot = 3.31160144161424 | epot = -36.7456392368764 | etot = -28.0917210478069 -291000 ekin = 5.36188526202275 | erot = 3.45917476353447 | epot = -36.830253723617 | etot = -28.0091936980598 -292000 ekin = 5.47780509141236 | erot = 3.77906726321862 | epot = -36.8842491471661 | etot = -27.6273767925352 -293000 ekin = 5.28302000096918 | erot = 3.57818629599089 | epot = -36.8949841799428 | etot = -28.0337778829827 -294000 ekin = 5.30853543438887 | erot = 3.56263204697633 | epot = -36.882573669786 | etot = -28.0114061884208 -295000 ekin = 5.20536069491219 | erot = 3.77206495855704 | epot = -36.8703913967999 | etot = -27.8929657433306 -296000 ekin = 5.16948391824644 | erot = 3.64242202500146 | epot = -36.8524591521913 | etot = -28.0405532089434 -297000 ekin = 5.1494869829345 | erot = 3.56300071318446 | epot = -36.8077681088429 | etot = -28.0952804127239 -298000 ekin = 5.07831718808035 | erot = 3.56647326916626 | epot = -36.744195155603 | etot = -28.0994046983564 -299000 ekin = 5.07638833142117 | erot = 3.33911289208767 | epot = -36.7050879472256 | etot = -28.2895867237168 -300000 ekin = 5.03413727775456 | erot = 3.74853034027389 | epot = -36.6636621891816 | etot = -27.8809945711531 -301000 ekin = 4.97235848835814 | erot = 3.32835758650091 | epot = -36.6711630757892 | etot = -28.3704470009301 -302000 ekin = 5.00968958710056 | erot = 3.04854259478488 | epot = -36.7093256921451 | etot = -28.6510935102597 -303000 ekin = 5.1292911047111 | erot = 3.0802372254873 | epot = -36.795184172806 | etot = -28.5856558426076 -304000 ekin = 5.16690416140478 | erot = 3.34049274709003 | epot = -36.9126194047394 | etot = -28.4052224962446 -305000 ekin = 5.23349789631498 | erot = 3.46551744359711 | epot = -37.0448370009157 | etot = -28.3458216610036 -306000 ekin = 5.28860974527375 | erot = 3.56105103024499 | epot = -37.1811985422458 | etot = -28.331537766727 -307000 ekin = 5.40125295123197 | erot = 3.87520415097952 | epot = -37.305532344159 | etot = -28.0290752419475 -308000 ekin = 5.46740727789042 | erot = 3.91865002312578 | epot = -37.3892778155261 | etot = -28.0032205145099 -309000 ekin = 5.43990046762827 | erot = 4.00265425349897 | epot = -37.4336308324244 | etot = -27.9910761112972 -310000 ekin = 5.38744019614258 | erot = 3.91760045067575 | epot = -37.4766997166651 | etot = -28.1716590698468 -311000 ekin = 5.54869794564892 | erot = 3.97913763348738 | epot = -37.5380640420292 | etot = -28.0102284628929 -312000 ekin = 5.71519006739901 | erot = 4.09263126769853 | epot = -37.5745318459447 | etot = -27.7667105108472 -313000 ekin = 5.6033160766113 | erot = 3.83543196463871 | epot = -37.6101139619699 | etot = -28.1713659207199 -314000 ekin = 5.51800417081449 | erot = 3.7494474523441 | epot = -37.6279066647947 | etot = -28.3604550416361 -315000 ekin = 5.47833005901023 | erot = 4.08581993263846 | epot = -37.640612435341 | etot = -28.0764624436923 -316000 ekin = 5.33860837296314 | erot = 4.51116644302074 | epot = -37.6217312448188 | etot = -27.7719564288349 -317000 ekin = 5.23941916557637 | erot = 4.78689518832666 | epot = -37.5731600528526 | etot = -27.5468456989496 -318000 ekin = 5.11187775633096 | erot = 4.82958812680045 | epot = -37.5155006216097 | etot = -27.5740347384783 -319000 ekin = 5.22954347525673 | erot = 4.49457407004902 | epot = -37.4371163833057 | etot = -27.7129988379999 -320000 ekin = 5.30878948863381 | erot = 4.92186054084637 | epot = -37.3586788029377 | etot = -27.1280287734575 -321000 ekin = 5.25051542685381 | erot = 4.81963950413314 | epot = -37.312294527991 | etot = -27.242139597004 -322000 ekin = 5.07574443571145 | erot = 4.74007360204254 | epot = -37.2420599117425 | etot = -27.4262418739885 -323000 ekin = 5.02653253509398 | erot = 4.66604787555051 | epot = -37.1620424354781 | etot = -27.4694620248336 -324000 ekin = 5.12999279273078 | erot = 4.55456244400836 | epot = -37.1081993843437 | etot = -27.4236441476046 -325000 ekin = 5.01484863365284 | erot = 5.03270116093522 | epot = -37.0549970668846 | etot = -27.0074472722965 -326000 ekin = 5.15105125743379 | erot = 4.77726330645663 | epot = -37.0062804471441 | etot = -27.0779658832536 -327000 ekin = 5.17373663939365 | erot = 4.75720955177068 | epot = -36.9735735310227 | etot = -27.0426273398583 -328000 ekin = 5.3265809986393 | erot = 4.45847251670642 | epot = -36.9463177254327 | etot = -27.161264210087 -329000 ekin = 5.28491385975242 | erot = 4.2365002087062 | epot = -36.9151642788529 | etot = -27.3937502103943 -330000 ekin = 5.12552135481241 | erot = 4.79027984581669 | epot = -36.8863179466156 | etot = -26.9705167459865 -331000 ekin = 5.12103290586646 | erot = 5.03778117543897 | epot = -36.8413630474537 | etot = -26.6825489661482 -332000 ekin = 5.06929714597599 | erot = 4.90820597157558 | epot = -36.7488012231943 | etot = -26.7712981056427 -333000 ekin = 4.96505468499544 | erot = 5.01335794632771 | epot = -36.6271163009906 | etot = -26.6487036696675 -334000 ekin = 4.99343125906637 | erot = 5.01439694959174 | epot = -36.5036049758879 | etot = -26.4957767672298 -335000 ekin = 4.90069371729849 | erot = 4.54385275511644 | epot = -36.377759964637 | etot = -26.9332134922221 -336000 ekin = 5.07863725672843 | erot = 4.69305135725114 | epot = -36.2629152842743 | etot = -26.4912266702948 -337000 ekin = 4.94799955754099 | erot = 4.52583833193054 | epot = -36.1612360033446 | etot = -26.6873981138731 -338000 ekin = 4.85224868200247 | erot = 4.50041298245536 | epot = -36.0752991866368 | etot = -26.7226375221789 -339000 ekin = 4.72144640536392 | erot = 4.54752039051201 | epot = -35.9970632546959 | etot = -26.7280964588199 -340000 ekin = 4.80943098922142 | erot = 4.34708343509477 | epot = -35.9687361528339 | etot = -26.8122217285177 -341000 ekin = 4.70361214653912 | erot = 4.47793300498467 | epot = -35.9999322617892 | etot = -26.8183871102654 -342000 ekin = 4.760647614817 | erot = 4.66605256976235 | epot = -36.043378412271 | etot = -26.6166782276917 -343000 ekin = 4.67728032528815 | erot = 4.66100839176406 | epot = -35.9211632159817 | etot = -26.5828744989295 -344000 ekin = 4.96339724601292 | erot = 4.93823124551203 | epot = -36.221225061482 | etot = -26.3195965699571 -345000 ekin = 4.92216540601213 | erot = 5.1046016577438 | epot = -36.3841924486031 | etot = -26.3574253848472 -346000 ekin = 4.99792813974919 | erot = 4.77882820289924 | epot = -36.4406602112532 | etot = -26.6639038686048 -347000 ekin = 4.97738387739169 | erot = 4.57238123569558 | epot = -36.4353446283207 | etot = -26.8855795152334 -348000 ekin = 4.92451917191373 | erot = 4.32330547944782 | epot = -36.3741726686484 | etot = -27.1263480172868 -349000 ekin = 4.79018344488603 | erot = 4.64955099606439 | epot = -36.223205179622 | etot = -26.7834707386715 -350000 ekin = 4.74997485376182 | erot = 4.41441619332993 | epot = -36.0086530481282 | etot = -26.8442620010365 -351000 ekin = 4.65861306362181 | erot = 4.54712008187925 | epot = -35.7312651155864 | etot = -26.5255319700854 -352000 ekin = 4.64876538273227 | erot = 4.76138349321479 | epot = -35.450636936112 | etot = -26.0404880601649 -353000 ekin = 4.59253342081085 | erot = 4.29456686626191 | epot = -35.1553683981329 | etot = -26.2682681110601 -354000 ekin = 4.5381016314927 | erot = 4.43945254667789 | epot = -34.9111484982536 | etot = -25.933594320083 -355000 ekin = 4.47391617267677 | erot = 4.20275229581173 | epot = -34.7382448152821 | etot = -26.0615763467936 -356000 ekin = 4.33084740359937 | erot = 4.16589789857719 | epot = -34.645946257664 | etot = -26.1492009554875 -357000 ekin = 4.27639689643637 | erot = 4.49834201135572 | epot = -34.623409347858 | etot = -25.848670440066 -358000 ekin = 4.37058163127658 | erot = 4.62827517810171 | epot = -34.660122927085 | etot = -25.6612661177067 -359000 ekin = 4.33282658147941 | erot = 4.3585277169614 | epot = -34.7355034140379 | etot = -26.0441491155971 -360000 ekin = 4.2302574599471 | erot = 3.73692187296606 | epot = -34.8272714416459 | etot = -26.8600921087327 -361000 ekin = 4.32772510308598 | erot = 3.40799158120822 | epot = -34.9260321184263 | etot = -27.1903154341322 -362000 ekin = 4.43772207587162 | erot = 3.9282425665155 | epot = -35.0362517129443 | etot = -26.6702870705572 -363000 ekin = 4.60059512711759 | erot = 3.7852782080073 | epot = -35.1492303885082 | etot = -26.7633570533833 -364000 ekin = 4.67620778921833 | erot = 3.65656363115961 | epot = -35.2108467629343 | etot = -26.8780753425564 -365000 ekin = 4.68744796027403 | erot = 3.48647035761076 | epot = -35.2579291425392 | etot = -27.0840108246544 -366000 ekin = 4.63171694657446 | erot = 3.80732263161716 | epot = -35.3317328424945 | etot = -26.8926932643029 -367000 ekin = 4.58794520776148 | erot = 4.31664541166342 | epot = -35.411407687399 | etot = -26.5068170679741 -368000 ekin = 4.53697760644357 | erot = 4.37812449310863 | epot = -35.4654560531489 | etot = -26.5503539535967 -369000 ekin = 4.50593348762471 | erot = 4.09682529638636 | epot = -35.502904475486 | etot = -26.9001456914749 -370000 ekin = 4.51011536275126 | erot = 4.41695795738184 | epot = -35.5220659543718 | etot = -26.5949926342387 -371000 ekin = 4.53049860135433 | erot = 4.68112317413008 | epot = -35.5213297387008 | etot = -26.3097079632164 -372000 ekin = 4.42660066351885 | erot = 4.78148611859358 | epot = -35.5227844835439 | etot = -26.3146977014315 -373000 ekin = 4.28146792836402 | erot = 4.87997662616423 | epot = -35.4825501780567 | etot = -26.3211056235285 -374000 ekin = 4.13287464156697 | erot = 4.84001159820239 | epot = -35.4523011025149 | etot = -26.4794148627455 -375000 ekin = 4.1254545194713 | erot = 4.8180743382467 | epot = -35.4637375699461 | etot = -26.5202087122281 -376000 ekin = 3.87506271806603 | erot = 5.35141111797724 | epot = -35.4720072259952 | etot = -26.2455333899519 -377000 ekin = 3.7977056590801 | erot = 5.28013401771242 | epot = -35.5177354201969 | etot = -26.4398957434044 -378000 ekin = 3.64048261255653 | erot = 5.42072423796152 | epot = -35.5808236384767 | etot = -26.5196167879587 -379000 ekin = 3.52386111576647 | erot = 5.97567004606738 | epot = -35.6532146067625 | etot = -26.1536834449286 -380000 ekin = 3.32387900413189 | erot = 6.59135162244889 | epot = -35.7551331169142 | etot = -25.8399024903334 -381000 ekin = 3.31695717077463 | erot = 6.10983514346576 | epot = -35.8815158952862 | etot = -26.4547235810458 -382000 ekin = 3.19546651526133 | erot = 6.36489840256999 | epot = -35.9926058393689 | etot = -26.4322409215376 -383000 ekin = 3.24368169764623 | erot = 6.33114976953635 | epot = -36.0664601033037 | etot = -26.4916286361211 -384000 ekin = 3.20726412806439 | erot = 6.19392941274155 | epot = -36.13258109202 | etot = -26.7313875512141 -385000 ekin = 3.23885859839814 | erot = 6.31552666314694 | epot = -36.1503271354803 | etot = -26.5959418739352 -386000 ekin = 3.16874411708083 | erot = 5.94413881699879 | epot = -36.1310192334958 | etot = -27.0181362994162 -387000 ekin = 3.1549970524927 | erot = 5.48308596050834 | epot = -36.0714221491829 | etot = -27.4333391361819 -388000 ekin = 3.24907989403076 | erot = 5.58200944567837 | epot = -35.9925882356966 | etot = -27.1614988959874 -389000 ekin = 3.39871525437769 | erot = 5.14342534967113 | epot = -35.9262739307719 | etot = -27.384133326723 -390000 ekin = 3.53157771561222 | erot = 5.0660110699086 | epot = -35.908983793516 | etot = -27.3113950079952 -391000 ekin = 3.64602168736988 | erot = 4.88661504875141 | epot = -35.885482230409 | etot = -27.3528454942877 -392000 ekin = 3.79325143536366 | erot = 5.07292816992986 | epot = -35.8524207546015 | etot = -26.986241149308 -393000 ekin = 3.89148460233114 | erot = 5.02930522203665 | epot = -35.795122258631 | etot = -26.8743324342632 -394000 ekin = 3.96458882833181 | erot = 4.47630346760488 | epot = -35.7247928997471 | etot = -27.2839006038104 -395000 ekin = 4.03856036181308 | erot = 4.53784941780792 | epot = -35.6586367417738 | etot = -27.0822269621528 -396000 ekin = 3.99683646706711 | erot = 4.49727898211262 | epot = -35.5718421340357 | etot = -27.077726684856 -397000 ekin = 4.03872005304138 | erot = 4.03153022392527 | epot = -35.5101946272741 | etot = -27.4399443503075 -398000 ekin = 4.01516330520003 | erot = 4.23226303701241 | epot = -35.4578715559685 | etot = -27.2104452137561 -399000 ekin = 4.01922616565289 | erot = 3.71642260619024 | epot = -35.3548490578807 | etot = -27.6192002860376 -400000 ekin = 4.17225085372102 | erot = 4.04093039429602 | epot = -35.2265510847563 | etot = -27.0133698367392 -401000 ekin = 4.1531499643259 | erot = 3.64804961209453 | epot = -35.0943512868027 | etot = -27.2931517103823 -402000 ekin = 4.20245298417996 | erot = 3.70137380667448 | epot = -34.9745627237163 | etot = -27.0707359328619 -403000 ekin = 4.34132456228991 | erot = 3.62891618665791 | epot = -34.8718657472304 | etot = -26.9016249982826 -404000 ekin = 4.42465890243367 | erot = 3.38938035287143 | epot = -34.7967250831428 | etot = -26.9826858278377 -405000 ekin = 4.60663041953486 | erot = 3.44054758174463 | epot = -34.7925257887161 | etot = -26.7453477874366 -406000 ekin = 4.73346375173126 | erot = 3.27915256113194 | epot = -34.8343083282573 | etot = -26.8216920153941 -407000 ekin = 4.82559135473415 | erot = 3.35253133282322 | epot = -34.9059066553788 | etot = -26.7277839678214 -408000 ekin = 4.89298564336964 | erot = 3.47339817729183 | epot = -34.9848536782083 | etot = -26.6184698575468 -409000 ekin = 4.94069048180851 | erot = 3.76649967413607 | epot = -35.0728065521172 | etot = -26.3656163961726 -410000 ekin = 5.0837627829781 | erot = 3.48855890171053 | epot = -35.187607935011 | etot = -26.6152862503224 -411000 ekin = 5.10492342399056 | erot = 3.39152717909369 | epot = -35.2939784996981 | etot = -26.7975278966138 -412000 ekin = 5.2111592148929 | erot = 3.62435455589215 | epot = -35.3853247581651 | etot = -26.54981098738 -413000 ekin = 5.25687541732572 | erot = 3.76308251202569 | epot = -35.4593584594661 | etot = -26.4394005301146 -414000 ekin = 5.1324847249699 | erot = 3.31025282824723 | epot = -35.5393093363061 | etot = -27.0965717830889 -415000 ekin = 5.09217261574528 | erot = 3.59401320391361 | epot = -35.6051617924017 | etot = -26.9189759727428 -416000 ekin = 5.04807348985225 | erot = 3.48392073248423 | epot = -35.6748296719198 | etot = -27.1428354495833 -417000 ekin = 4.99138526936748 | erot = 3.46255923404135 | epot = -35.7531502554471 | etot = -27.2992057520383 -418000 ekin = 5.08999508315138 | erot = 3.44390708246943 | epot = -35.8333696081094 | etot = -27.2994674424886 -419000 ekin = 5.21842750435985 | erot = 3.38325168590963 | epot = -35.8593643490784 | etot = -27.2576851588089 -420000 ekin = 5.28947719533168 | erot = 3.50797044377656 | epot = -35.8848039905133 | etot = -27.0873563514051 -421000 ekin = 5.35268927232197 | erot = 3.36603650801233 | epot = -35.8749221051677 | etot = -27.1561963248334 -422000 ekin = 5.23695191026875 | erot = 3.5384192070691 | epot = -35.889640869454 | etot = -27.1142697521161 -423000 ekin = 5.09577504756812 | erot = 3.67923583037239 | epot = -35.9137595336543 | etot = -27.1387486557138 -424000 ekin = 5.01335188113047 | erot = 3.70110718137013 | epot = -35.9185617531989 | etot = -27.2041026906983 -425000 ekin = 5.05206155589306 | erot = 3.57652002072429 | epot = -35.9081181462489 | etot = -27.2795365696316 -426000 ekin = 4.96532396129214 | erot = 3.38938274590534 | epot = -35.8769982527922 | etot = -27.5222915455948 -427000 ekin = 4.77195218714309 | erot = 3.50252627514185 | epot = -35.7935414010628 | etot = -27.5190629387779 -428000 ekin = 4.81068646615448 | erot = 3.51825958765431 | epot = -35.6664317412178 | etot = -27.337485687409 -429000 ekin = 4.73870321335492 | erot = 3.84986931063852 | epot = -35.48737645591 | etot = -26.8988039319166 -430000 ekin = 4.60213714825158 | erot = 3.45284870606443 | epot = -35.3073410925574 | etot = -27.2523552382414 -431000 ekin = 4.57358006593925 | erot = 3.25422348182535 | epot = -35.1367594918962 | etot = -27.3089559441316 -432000 ekin = 4.5072400368044 | erot = 3.29998192315337 | epot = -35.0290425710883 | etot = -27.2218206111306 -433000 ekin = 4.30860495703181 | erot = 3.42741416873389 | epot = -34.9513402987262 | etot = -27.2153211729605 -434000 ekin = 4.18610269286835 | erot = 3.55059973000668 | epot = -34.9144648758603 | etot = -27.1777624529852 -435000 ekin = 4.12003359590273 | erot = 3.78033374370969 | epot = -34.8780591099565 | etot = -26.9776917703441 -436000 ekin = 3.97313974106111 | erot = 4.05117020636312 | epot = -34.8427841720093 | etot = -26.8184742245851 -437000 ekin = 3.88596008320741 | erot = 4.32902730056047 | epot = -34.8121331683379 | etot = -26.59714578457 -438000 ekin = 4.0300322104638 | erot = 4.35508047283467 | epot = -34.7917492531093 | etot = -26.4066365698108 -439000 ekin = 4.04655148511089 | erot = 4.17322604141044 | epot = -34.7786348227552 | etot = -26.5588572962338 -440000 ekin = 4.02801522674428 | erot = 4.13470601724877 | epot = -34.783993085415 | etot = -26.621271841422 -441000 ekin = 3.9407814794189 | erot = 4.22144190117305 | epot = -34.8185771480924 | etot = -26.6563537675004 -442000 ekin = 3.97730990695624 | erot = 4.24233406975314 | epot = -34.8718962191131 | etot = -26.6522522424037 -443000 ekin = 3.98508138243203 | erot = 4.16122580291752 | epot = -34.9266782585657 | etot = -26.7803710732162 -444000 ekin = 4.00042709081881 | erot = 4.50741850480051 | epot = -34.9630696153483 | etot = -26.455224019729 -445000 ekin = 4.02620459576009 | erot = 4.64580325300967 | epot = -34.9893039643633 | etot = -26.3172961155935 -446000 ekin = 4.01454608720561 | erot = 4.89747165518573 | epot = -34.9969089036747 | etot = -26.0848911612834 -447000 ekin = 3.9634269487331 | erot = 4.85867800390581 | epot = -34.9830933662453 | etot = -26.1609884136064 -448000 ekin = 3.74592315828131 | erot = 5.17578433357899 | epot = -34.9638816619607 | etot = -26.0421741701004 -449000 ekin = 3.73316291077397 | erot = 5.18498661281911 | epot = -34.928043894125 | etot = -26.0098943705319 -450000 ekin = 3.85313039093471 | erot = 4.86926583888851 | epot = -34.871696979835 | etot = -26.1493007500118 -451000 ekin = 4.0635928053116 | erot = 4.99817049859077 | epot = -34.8377147695102 | etot = -25.7759514656078 -452000 ekin = 4.12215980217323 | erot = 4.58488292412152 | epot = -34.8398353293668 | etot = -26.132792603072 -453000 ekin = 4.16332842884585 | erot = 4.32671008371169 | epot = -34.8570499988891 | etot = -26.3670114863315 -454000 ekin = 4.11754892618458 | erot = 4.47415692336241 | epot = -34.8913194738516 | etot = -26.2996136243046 -455000 ekin = 4.22185774995392 | erot = 4.65517828169302 | epot = -34.9334347985056 | etot = -26.0563987668587 -456000 ekin = 4.30177202276186 | erot = 4.77747798616555 | epot = -35.0188770940117 | etot = -25.9396270850843 -457000 ekin = 4.26451460758692 | erot = 4.69009499467403 | epot = -35.1021143238335 | etot = -26.1475047215725 -458000 ekin = 4.31289289804826 | erot = 4.48148846421096 | epot = -35.1135359976452 | etot = -26.319154635386 -459000 ekin = 4.40924309472913 | erot = 4.70052929057904 | epot = -35.3709113999322 | etot = -26.261139014624 -460000 ekin = 4.47691183250362 | erot = 4.50574141189091 | epot = -35.566195356935 | etot = -26.5835421125405 -461000 ekin = 4.43873436995047 | erot = 4.99077626254052 | epot = -35.6310455171601 | etot = -26.2015348846691 -462000 ekin = 4.38932525316334 | erot = 4.94989100042744 | epot = -35.7174404682251 | etot = -26.3782242146343 -463000 ekin = 4.36115268480756 | erot = 5.66229263914062 | epot = -35.7828736923833 | etot = -25.7594283684351 -464000 ekin = 4.32411863133059 | erot = 5.21874712373015 | epot = -35.831817418358 | etot = -26.2889516632972 -465000 ekin = 4.25283049437785 | erot = 4.89311928407883 | epot = -35.8307748329822 | etot = -26.6848250545255 -466000 ekin = 3.97961054012127 | erot = 4.30523919521546 | epot = -35.8019205162795 | etot = -27.5170707809428 -467000 ekin = 3.96957942645049 | erot = 4.02414635207156 | epot = -35.7935881476328 | etot = -27.7998623691107 -468000 ekin = 3.81067149059023 | erot = 3.91311573890038 | epot = -35.8192046044613 | etot = -28.0954173749707 -469000 ekin = 3.82956653035844 | erot = 3.76358708523021 | epot = -35.8554657317423 | etot = -28.2623121161536 -470000 ekin = 3.84315155222981 | erot = 3.46319185355953 | epot = -35.9283028420635 | etot = -28.6219594362741 -471000 ekin = 3.84189885920186 | erot = 3.51787257644774 | epot = -36.0370536568174 | etot = -28.6772822211678 -472000 ekin = 3.86861114122289 | erot = 3.36458500068021 | epot = -36.136832298983 | etot = -28.9036361570799 -473000 ekin = 3.73700168734163 | erot = 3.58329228877658 | epot = -36.2233655143198 | etot = -28.9030715382016 -474000 ekin = 3.82928273613466 | erot = 3.70070391401449 | epot = -36.2919855352817 | etot = -28.7619988851326 -475000 ekin = 3.89544030959981 | erot = 3.76401640046676 | epot = -36.368430738898 | etot = -28.7089740288314 -476000 ekin = 4.08932767113311 | erot = 3.7090790175484 | epot = -36.4684310716285 | etot = -28.670024382947 -477000 ekin = 4.15334136664067 | erot = 3.70899967496142 | epot = -36.5311600367317 | etot = -28.6688189951296 -478000 ekin = 4.07512882728801 | erot = 3.80913887771278 | epot = -36.5715417700018 | etot = -28.687274065001 -479000 ekin = 3.96184225144662 | erot = 3.67584263229307 | epot = -36.6049454628497 | etot = -28.96726057911 -480000 ekin = 3.86072911979592 | erot = 3.85211085064263 | epot = -36.6106292252495 | etot = -28.897789254811 -481000 ekin = 3.78563823255482 | erot = 4.02431409923187 | epot = -36.604468258428 | etot = -28.7945159266413 -482000 ekin = 3.81986353724767 | erot = 3.94457553240232 | epot = -36.555624249585 | etot = -28.791185179935 -483000 ekin = 3.91937069686989 | erot = 3.97985471481289 | epot = -36.4953515335722 | etot = -28.5961261218894 -484000 ekin = 3.90565472316258 | erot = 3.68508276016124 | epot = -36.4265142327187 | etot = -28.8357767493949 -485000 ekin = 3.97067640669119 | erot = 3.52818833629898 | epot = -36.3385351029671 | etot = -28.8396703599769 -486000 ekin = 4.08924338068637 | erot = 3.45150371793016 | epot = -36.2407040808275 | etot = -28.699956982211 -487000 ekin = 4.0776172953027 | erot = 3.69577064303949 | epot = -36.1174543397059 | etot = -28.3440664013637 -488000 ekin = 3.98120330041654 | erot = 4.01179749212316 | epot = -35.9662140009108 | etot = -27.9732132083711 -489000 ekin = 3.94304108511277 | erot = 4.09948585344473 | epot = -35.8365811443669 | etot = -27.7940542058094 -490000 ekin = 3.98200750178095 | erot = 4.1933065556559 | epot = -35.7436522395692 | etot = -27.5683381821323 -491000 ekin = 4.04453601319225 | erot = 4.06864604679556 | epot = -35.6813038605047 | etot = -27.5681218005169 -492000 ekin = 4.10478194610714 | erot = 4.27931273272371 | epot = -35.6201850620968 | etot = -27.2360903832659 -493000 ekin = 4.14218811078641 | erot = 4.30328516242947 | epot = -35.552932172172 | etot = -27.1074588989561 -494000 ekin = 4.15483197917405 | erot = 4.22087230768693 | epot = -35.5007035923698 | etot = -27.1249993055088 -495000 ekin = 4.26671892357318 | erot = 4.21745137304138 | epot = -35.4450128389798 | etot = -26.9608425423653 -496000 ekin = 4.42373869014847 | erot = 3.65535322096903 | epot = -35.3933064942827 | etot = -27.3142145831652 -497000 ekin = 4.57363309591063 | erot = 3.63766344362447 | epot = -35.3630685420949 | etot = -27.1517720025598 -498000 ekin = 4.7241733979428 | erot = 3.40665904233516 | epot = -35.3570714026385 | etot = -27.2262389623605 -499000 ekin = 4.76806375994875 | erot = 3.58204839805272 | epot = -35.3646341268585 | etot = -27.014521968857 -500000 ekin = 4.86803273232483 | erot = 3.40069391727023 | epot = -35.4199817543268 | etot = -27.1512551047318 -501000 ekin = 4.96743307602627 | erot = 3.46724128896305 | epot = -35.4970649677118 | etot = -27.0623906027225 -502000 ekin = 4.91929166862615 | erot = 3.57165212036678 | epot = -35.5889625489512 | etot = -27.0980187599583 -503000 ekin = 4.90703913138678 | erot = 3.86458875313933 | epot = -35.6771862828227 | etot = -26.9055583982966 -504000 ekin = 5.1370533506199 | erot = 3.5369546296831 | epot = -35.7347477259461 | etot = -27.0607397456431 -505000 ekin = 5.23249143944225 | erot = 3.46343104093314 | epot = -35.7820571844966 | etot = -27.0861347041212 -506000 ekin = 5.11675278315717 | erot = 3.7206718650993 | epot = -35.8198968197658 | etot = -26.9824721715093 -507000 ekin = 5.1899390138749 | erot = 4.15215085847695 | epot = -35.8269271672396 | etot = -26.4848372948877 -508000 ekin = 4.9859787822663 | erot = 4.11598571893968 | epot = -35.7826195676286 | etot = -26.6806550664226 -509000 ekin = 4.8941242567771 | erot = 4.30807642739895 | epot = -35.6890852058564 | etot = -26.4868845216804 -510000 ekin = 4.89504815269032 | erot = 4.46013837584195 | epot = -35.5893215666418 | etot = -26.2341350381096 -511000 ekin = 4.85835750083421 | erot = 4.41721118692693 | epot = -35.4748886415727 | etot = -26.1993199538116 -512000 ekin = 4.85632567302005 | erot = 4.58501467870099 | epot = -35.3170557845382 | etot = -25.8757154328171 -513000 ekin = 4.79088228903437 | erot = 4.4189824922301 | epot = -35.1398620511889 | etot = -25.9299972699244 -514000 ekin = 4.84082723167344 | erot = 4.10048582144436 | epot = -34.952894027941 | etot = -26.0115809748232 -515000 ekin = 4.66396867258937 | erot = 3.7079532547263 | epot = -34.8081323279133 | etot = -26.4362104005976 -516000 ekin = 4.4520372226043 | erot = 3.7424161749218 | epot = -34.7399422586774 | etot = -26.5454888611513 -517000 ekin = 4.39320763550332 | erot = 3.61293763489243 | epot = -34.7115969229745 | etot = -26.7054516525788 -518000 ekin = 4.3351626742312 | erot = 3.46685163663689 | epot = -34.7205591716219 | etot = -26.9185448607538 -519000 ekin = 4.32678001120832 | erot = 3.8333130859946 | epot = -34.7543932584755 | etot = -26.5943001612725 -520000 ekin = 4.16017569753314 | erot = 3.99442103376417 | epot = -34.7797387277815 | etot = -26.6251419964842 -521000 ekin = 4.01091284601602 | erot = 4.71227661622732 | epot = -34.8119764016188 | etot = -26.0887869393754 -522000 ekin = 3.9255586814989 | erot = 4.67306017627962 | epot = -34.8638412525408 | etot = -26.2652223947623 -523000 ekin = 4.10629342994203 | erot = 4.236908212199 | epot = -34.9392637364661 | etot = -26.5960620943251 -524000 ekin = 4.16964406138591 | erot = 4.51539305326744 | epot = -35.0302476439308 | etot = -26.3452105292774 -525000 ekin = 4.14574067413465 | erot = 4.59255192964589 | epot = -35.1665459803983 | etot = -26.4282533766178 -526000 ekin = 4.296358047754 | erot = 5.381812036993 | epot = -35.3702076593238 | etot = -25.6920375745768 -527000 ekin = 4.43341423246361 | erot = 5.4208701656542 | epot = -35.5881352754177 | etot = -25.7338508772999 -528000 ekin = 4.65221997264072 | erot = 5.64432261927517 | epot = -35.7907306535609 | etot = -25.494188061645 -529000 ekin = 4.75833001518924 | erot = 6.22279494556947 | epot = -35.9649272181716 | etot = -24.9838022574129 -530000 ekin = 4.85254900576415 | erot = 6.26630645813046 | epot = -36.1175112827238 | etot = -24.9986558188292 -531000 ekin = 4.88314038497982 | erot = 6.22256761998238 | epot = -36.2218727030894 | etot = -25.1161646981272 -532000 ekin = 4.89429192132463 | erot = 6.19376619305432 | epot = -36.2791850407375 | etot = -25.1911269263585 -533000 ekin = 4.98074956905521 | erot = 6.71246035574362 | epot = -36.2873072492241 | etot = -24.5940973244253 -534000 ekin = 5.05914514163862 | erot = 6.72049132345808 | epot = -36.2541186702089 | etot = -24.4744822051122 -535000 ekin = 4.98307281629264 | erot = 6.60876507020625 | epot = -36.1722591997817 | etot = -24.5804213132828 -536000 ekin = 4.92092214615494 | erot = 6.71824597922688 | epot = -36.0492643890656 | etot = -24.4100962636838 -537000 ekin = 4.73594122849286 | erot = 6.46069540815352 | epot = -35.9116294607651 | etot = -24.7149928241187 -538000 ekin = 4.79280389212849 | erot = 6.10794151385203 | epot = -35.7423046160126 | etot = -24.8415592100321 -539000 ekin = 4.77579753855575 | erot = 5.97217188520334 | epot = -35.5336009816514 | etot = -24.7856315578923 -540000 ekin = 4.5934335322059 | erot = 6.0288231594335 | epot = -35.2969540919917 | etot = -24.6746974003523 -541000 ekin = 4.56261508857232 | erot = 5.60884609986387 | epot = -35.074241498478 | etot = -24.9027803100418 -542000 ekin = 4.4230407907828 | erot = 5.24180126466482 | epot = -34.8728664426871 | etot = -25.2080243872395 -543000 ekin = 4.31458565966237 | erot = 5.3064811880571 | epot = -34.6809264080031 | etot = -25.0598595602836 -544000 ekin = 4.16990383767255 | erot = 5.09480741715239 | epot = -34.5077033118771 | etot = -25.2429920570521 -545000 ekin = 4.03506404145806 | erot = 4.95913193735205 | epot = -34.3738505570893 | etot = -25.3796545782792 -546000 ekin = 4.05283758597002 | erot = 4.62357416672456 | epot = -34.2732549004477 | etot = -25.5968431477531 -547000 ekin = 3.91892476341072 | erot = 4.42471065792704 | epot = -34.1888485564159 | etot = -25.8452131350781 -548000 ekin = 3.85923648383023 | erot = 4.18493881932583 | epot = -34.1251823218203 | etot = -26.0810070186642 -549000 ekin = 3.89277095561291 | erot = 4.20183962759824 | epot = -34.0968256559695 | etot = -26.0022150727584 -550000 ekin = 3.88489313663741 | erot = 4.0698735084027 | epot = -34.083498992554 | etot = -26.1287323475139 -551000 ekin = 3.87639970039824 | erot = 4.25043058335786 | epot = -34.0931086790785 | etot = -25.9662783953224 -552000 ekin = 3.88627319211738 | erot = 4.0010203354773 | epot = -34.163860291438 | etot = -26.2765667638433 -553000 ekin = 4.05569156373835 | erot = 3.56403629580258 | epot = -34.2474834864243 | etot = -26.6277556268834 -554000 ekin = 4.25626838001505 | erot = 3.70804766862573 | epot = -34.2954308218042 | etot = -26.3311147731634 -555000 ekin = 4.26487407035246 | erot = 3.78496110408411 | epot = -34.3412268896546 | etot = -26.291391715218 -556000 ekin = 4.24622902964942 | erot = 4.03454820388574 | epot = -34.3344093396383 | etot = -26.0536321061031 -557000 ekin = 4.0731966983783 | erot = 3.86372668854402 | epot = -34.2640157691765 | etot = -26.3270923822542 -558000 ekin = 3.9948930644697 | erot = 3.82027814531928 | epot = -34.1455461859523 | etot = -26.3303749761633 -559000 ekin = 4.00179663426005 | erot = 3.82651776959161 | epot = -33.9924674804782 | etot = -26.1641530766265 -560000 ekin = 3.90938418270034 | erot = 3.49539199637402 | epot = -33.8018928207131 | etot = -26.3971166416387 -561000 ekin = 3.70375196060258 | erot = 3.38165869548275 | epot = -33.615733164291 | etot = -26.5303225082057 -562000 ekin = 3.64392595608231 | erot = 3.67997084627181 | epot = -33.4612560313007 | etot = -26.1373592289466 -563000 ekin = 3.59769761679705 | erot = 3.74125845764523 | epot = -33.3480734777517 | etot = -26.0091174033094 -564000 ekin = 3.58725325354742 | erot = 3.35524020938125 | epot = -33.267517196837 | etot = -26.3250237339083 -565000 ekin = 3.63835964444106 | erot = 3.77402574563878 | epot = -33.240901552366 | etot = -25.8285161622862 -566000 ekin = 3.64384501808566 | erot = 3.77515123487333 | epot = -33.2503593116368 | etot = -25.8313630586779 -567000 ekin = 3.63214417671457 | erot = 3.86854489788161 | epot = -33.2603190278794 | etot = -25.7596299532833 -568000 ekin = 3.76759211619052 | erot = 3.9732101485638 | epot = -33.2947231384409 | etot = -25.5539208736866 -569000 ekin = 3.75607920629751 | erot = 3.91893504114413 | epot = -33.3766443391901 | etot = -25.7016300917484 -570000 ekin = 3.88570178164854 | erot = 3.8701337006161 | epot = -33.4676246266793 | etot = -25.7117891444146 -571000 ekin = 3.91109063039706 | erot = 4.38873366379694 | epot = -33.5301619269313 | etot = -25.2303376327373 -572000 ekin = 3.9135736753704 | erot = 4.54669425634133 | epot = -33.5613071721044 | etot = -25.1010392403927 -573000 ekin = 4.00256460246037 | erot = 4.69928602914644 | epot = -33.547965409059 | etot = -24.8461147774522 -574000 ekin = 4.04557469411573 | erot = 4.85104808888591 | epot = -33.4823141367226 | etot = -24.5856913537209 -575000 ekin = 4.01990448331334 | erot = 4.48360936846642 | epot = -33.4090682352895 | etot = -24.9055543835097 -576000 ekin = 3.8077042063495 | erot = 4.4090298473991 | epot = -33.3559765416156 | etot = -25.139242487867 -577000 ekin = 3.65176770723656 | erot = 4.69770290650885 | epot = -33.3414847753624 | etot = -24.992014161617 -578000 ekin = 3.65416507269697 | erot = 5.09984939028917 | epot = -33.3628873386868 | etot = -24.6088728757007 -579000 ekin = 3.65457514215401 | erot = 4.83085466504536 | epot = -33.4229058723706 | etot = -24.9374760651712 -580000 ekin = 3.61022362260401 | erot = 5.21507039569716 | epot = -33.5257015423967 | etot = -24.7004075240955 -581000 ekin = 3.494914275922 | erot = 5.80898315058267 | epot = -33.6374701054948 | etot = -24.3335726789901 -582000 ekin = 3.45150652331189 | erot = 5.20797294729429 | epot = -33.7413132898266 | etot = -25.0818338192204 -583000 ekin = 3.43883253778127 | erot = 4.99240818298312 | epot = -33.7992206024418 | etot = -25.3679798816774 -584000 ekin = 3.41950743993982 | erot = 5.30429667829813 | epot = -33.8273198616872 | etot = -25.1035157434492 -585000 ekin = 3.52988736379251 | erot = 5.26888625710182 | epot = -33.8562169326841 | etot = -25.0574433117897 -586000 ekin = 3.54522421505632 | erot = 5.15182886320336 | epot = -33.8748034063857 | etot = -25.177750328126 -587000 ekin = 3.64975640444305 | erot = 4.43116878398965 | epot = -33.8790223191809 | etot = -25.7980971307482 -588000 ekin = 3.85787406303013 | erot = 4.33848995606292 | epot = -33.9012642894901 | etot = -25.704900270397 -589000 ekin = 3.94871508842027 | erot = 4.36958758855398 | epot = -33.9512157067312 | etot = -25.632913029757 -590000 ekin = 4.04576150007614 | erot = 4.34777620153041 | epot = -33.9849374243125 | etot = -25.5913997227059 -591000 ekin = 4.13483818439864 | erot = 4.2847530812366 | epot = -33.997537224377 | etot = -25.5779459587418 -592000 ekin = 4.25566804148588 | erot = 4.00241438742632 | epot = -33.9905173022463 | etot = -25.7324348733341 -593000 ekin = 4.26695504286498 | erot = 3.75133860519142 | epot = -33.9824243028368 | etot = -25.9641306547804 -594000 ekin = 4.24513038558001 | erot = 3.88826331815687 | epot = -33.9597952629285 | etot = -25.8264015591916 -595000 ekin = 4.33307108334578 | erot = 3.92609577318101 | epot = -33.9197199407769 | etot = -25.6605530842501 -596000 ekin = 4.23611726585083 | erot = 3.89070717461436 | epot = -33.8740124837555 | etot = -25.7471880432903 -597000 ekin = 4.40233879096545 | erot = 3.99738130824423 | epot = -33.8902431987863 | etot = -25.4905230995766 -598000 ekin = 4.23795477390283 | erot = 4.04526003587962 | epot = -33.9155939268415 | etot = -25.632379117059 -599000 ekin = 4.13745802988963 | erot = 3.88641709707891 | epot = -33.9296772436184 | etot = -25.9058021166499 -600000 ekin = 4.21239990479373 | erot = 3.82373814742806 | epot = -33.9651236246002 | etot = -25.9289855723784 -601000 ekin = 4.31969973340156 | erot = 3.98399943561206 | epot = -34.0172721411617 | etot = -25.7135729721481 -602000 ekin = 4.27803621196591 | erot = 4.02063732656592 | epot = -34.1006984229854 | etot = -25.8020248844535 -603000 ekin = 4.31016670434105 | erot = 4.06109056998793 | epot = -34.2290225355025 | etot = -25.8577652611735 -604000 ekin = 4.35436231281015 | erot = 4.27081433433638 | epot = -34.3693989473761 | etot = -25.7442223002295 -605000 ekin = 4.29263786573535 | erot = 4.35816455016065 | epot = -34.5293522620236 | etot = -25.8785498461276 -606000 ekin = 4.23493766333219 | erot = 4.45889694601915 | epot = -34.6959569640143 | etot = -26.002122354663 -607000 ekin = 4.21589668454704 | erot = 4.35851580050846 | epot = -34.8643734064671 | etot = -26.2899609214116 -608000 ekin = 4.31617609118148 | erot = 4.37118434041818 | epot = -35.0106665625387 | etot = -26.323306130939 -609000 ekin = 4.40054829762706 | erot = 4.09556922746415 | epot = -35.1090427558584 | etot = -26.6129252307672 -610000 ekin = 4.38360179734749 | erot = 4.43080811091103 | epot = -35.1590130940805 | etot = -26.344603185822 -611000 ekin = 4.30911071720803 | erot = 4.66858603342419 | epot = -35.199774136202 | etot = -26.2220773855698 -612000 ekin = 4.38115044343898 | erot = 4.62952065066672 | epot = -35.2189008927589 | etot = -26.2082297986532 -613000 ekin = 4.49640333428286 | erot = 4.73033949191667 | epot = -35.2311946320123 | etot = -26.0044518058127 -614000 ekin = 4.42698019674728 | erot = 4.54387450238911 | epot = -35.2270245654641 | etot = -26.2561698663278 -615000 ekin = 4.3629388204899 | erot = 4.65167437175519 | epot = -35.2500098144353 | etot = -26.2353966221903 -616000 ekin = 4.25552094369014 | erot = 3.96773357990598 | epot = -35.2626465654004 | etot = -27.0393920418043 -617000 ekin = 4.02844203107081 | erot = 3.93306028038353 | epot = -35.3085438772357 | etot = -27.3470415657814 -618000 ekin = 3.91410624199523 | erot = 3.99915504239056 | epot = -35.3773572154983 | etot = -27.4640959311125 -619000 ekin = 3.9294433404095 | erot = 3.65858234543169 | epot = -35.4549579850513 | etot = -27.8669322992101 -620000 ekin = 3.94632769198393 | erot = 4.05357915876527 | epot = -35.5452298743849 | etot = -27.5453230236357 -621000 ekin = 4.00876452457071 | erot = 4.18557952361359 | epot = -35.6568787558286 | etot = -27.4625347076443 -622000 ekin = 3.97770547832547 | erot = 4.20428409244749 | epot = -35.7853832130651 | etot = -27.6033936422921 -623000 ekin = 3.87623409179537 | erot = 4.44200976918119 | epot = -35.9345595163542 | etot = -27.6163156553776 -624000 ekin = 3.81461749379546 | erot = 4.73413928443235 | epot = -36.0610458736418 | etot = -27.512289095414 -625000 ekin = 3.89702417514946 | erot = 4.5196799549034 | epot = -36.1593702506668 | etot = -27.7426661206139 -626000 ekin = 4.0528518195111 | erot = 5.12209714551147 | epot = -36.237370947802 | etot = -27.0624219827794 -627000 ekin = 4.06919694856893 | erot = 5.16853241383708 | epot = -36.2459696084307 | etot = -27.0082402460247 -628000 ekin = 3.97574634490031 | erot = 5.15377915037523 | epot = -36.1860007276678 | etot = -27.0564752323922 -629000 ekin = 3.97847076093763 | erot = 4.98743417354921 | epot = -36.084160296335 | etot = -27.1182553618481 -630000 ekin = 3.82117049554653 | erot = 4.72915936447952 | epot = -35.9627884752431 | etot = -27.4124586152171 -631000 ekin = 3.8646114143111 | erot = 4.86154549635015 | epot = -35.8061457051951 | etot = -27.0799887945339 -632000 ekin = 3.74664734149751 | erot = 4.54810894057716 | epot = -35.6214135997292 | etot = -27.3266573176545 -633000 ekin = 3.70561564688156 | erot = 3.84492477779505 | epot = -35.4366028892496 | etot = -27.886062464573 -634000 ekin = 3.59215409071566 | erot = 3.93871515972519 | epot = -35.2896538627894 | etot = -27.7587846123485 -635000 ekin = 3.50545587494281 | erot = 4.06717110382225 | epot = -35.1730596180138 | etot = -27.6004326392487 -636000 ekin = 3.33094541502758 | erot = 4.07821458070319 | epot = -35.1077038533339 | etot = -27.6985438576031 -637000 ekin = 3.1450521799885 | erot = 4.05756077132578 | epot = -35.1055524080602 | etot = -27.9029394567459 -638000 ekin = 3.09050584392124 | erot = 4.40258652090801 | epot = -35.1570633539873 | etot = -27.6639709891581 -639000 ekin = 3.07687333216972 | erot = 4.16491810908533 | epot = -35.2467836386701 | etot = -28.0049921974151 -640000 ekin = 3.00973730804964 | erot = 4.26924181333289 | epot = -35.3354522376063 | etot = -28.0564731162238 -641000 ekin = 2.94445196408731 | erot = 4.64391413205011 | epot = -35.4644644387943 | etot = -27.8760983426569 -642000 ekin = 2.98442414954527 | erot = 4.99747556124224 | epot = -35.629005703419 | etot = -27.6471059926314 -643000 ekin = 3.20556469531983 | erot = 4.80255317913171 | epot = -35.7795885297912 | etot = -27.7714706553396 -644000 ekin = 3.27488214023669 | erot = 4.64957731616528 | epot = -35.9161733239232 | etot = -27.9917138675212 -645000 ekin = 3.41323831994906 | erot = 4.71321420527498 | epot = -36.0213663956136 | etot = -27.8949138703896 -646000 ekin = 3.56963422518063 | erot = 4.46391006184168 | epot = -36.0597764611991 | etot = -28.0262321741768 -647000 ekin = 3.65146108953654 | erot = 4.34882885781815 | epot = -36.0539738525772 | etot = -28.0536839052225 -648000 ekin = 3.80589253043734 | erot = 4.22505125234539 | epot = -35.9957895068619 | etot = -27.9648457240791 -649000 ekin = 4.01844415748726 | erot = 4.19109412255692 | epot = -35.918006133173 | etot = -27.7084678531288 -650000 ekin = 4.03810277748455 | erot = 3.86362623058827 | epot = -35.8260490160414 | etot = -27.9243200079685 -651000 ekin = 4.1420394457061 | erot = 3.56888807374624 | epot = -35.7087423281368 | etot = -27.9978148086844 -652000 ekin = 4.23250261214613 | erot = 3.18710224409333 | epot = -35.6367851174003 | etot = -28.2171802611608 -653000 ekin = 4.36352642925903 | erot = 3.20148998565931 | epot = -35.6464209942524 | etot = -28.0814045793341 -654000 ekin = 4.52792032439863 | erot = 3.02237039454649 | epot = -35.6995719521279 | etot = -28.1492812331828 -655000 ekin = 4.60546960877418 | erot = 2.96007185178607 | epot = -35.8223013228776 | etot = -28.2567598623174 -656000 ekin = 4.78956137675958 | erot = 3.38896158834532 | epot = -35.9826527468522 | etot = -27.8041297817474 -657000 ekin = 4.78481247088143 | erot = 3.67040934516362 | epot = -36.1522101931014 | etot = -27.6969883770563 -658000 ekin = 4.68735602442142 | erot = 4.10635530609203 | epot = -36.3122539915035 | etot = -27.5185426609901 -659000 ekin = 4.79643464434846 | erot = 4.31091667955153 | epot = -36.4198222001284 | etot = -27.3124708762284 -660000 ekin = 4.65613606555458 | erot = 4.00182169137101 | epot = -36.5017357753368 | etot = -27.8437780184112 -661000 ekin = 4.53939481189358 | erot = 4.39327864100421 | epot = -36.552237956014 | etot = -27.6195645031162 -662000 ekin = 4.62075189021939 | erot = 4.64171304234462 | epot = -36.545875274844 | etot = -27.28341034228 -663000 ekin = 4.60627251324175 | erot = 4.44191382325611 | epot = -36.5358428119652 | etot = -27.4876564754673 -664000 ekin = 4.5322487745738 | erot = 4.69535654969877 | epot = -36.5440045788996 | etot = -27.3163992546271 -665000 ekin = 4.33791904760918 | erot = 4.79511074251709 | epot = -36.5712979957051 | etot = -27.4382682055788 -666000 ekin = 4.01034004769755 | erot = 5.144756302773 | epot = -36.6275167021822 | etot = -27.4724203517116 -667000 ekin = 3.92791037721526 | erot = 5.1180589475915 | epot = -36.7022697315157 | etot = -27.656300406709 -668000 ekin = 3.69207242860475 | erot = 4.95115852091633 | epot = -36.77482844315 | etot = -28.1315974936289 -669000 ekin = 3.52850414694741 | erot = 5.30513713121027 | epot = -36.8468924103787 | etot = -28.013251132221 -670000 ekin = 3.43685158392318 | erot = 5.67353767341462 | epot = -36.8571678878536 | etot = -27.7467786305158 -671000 ekin = 3.37237891900108 | erot = 4.81383151363229 | epot = -36.789877261468 | etot = -28.6036668288346 -672000 ekin = 3.42142864489494 | erot = 4.47410705082113 | epot = -36.6509805759882 | etot = -28.7554448802721 -673000 ekin = 3.47620696197669 | erot = 4.5346881275349 | epot = -36.4695914666357 | etot = -28.4586963771241 -674000 ekin = 3.34015467342445 | erot = 4.56003540036683 | epot = -36.2728042739957 | etot = -28.3726142002044 -675000 ekin = 3.26558121431912 | erot = 4.75716318196968 | epot = -36.081244882487 | etot = -28.0585004861982 -676000 ekin = 3.30557173090105 | erot = 4.66626180335483 | epot = -35.8858133485329 | etot = -27.9139798142771 -677000 ekin = 3.38252137148696 | erot = 4.68979222844271 | epot = -35.7238379181649 | etot = -27.6515243182352 -678000 ekin = 3.33430766992679 | erot = 4.45636421682296 | epot = -35.5898515746292 | etot = -27.7991796878794 -679000 ekin = 3.26716522041086 | erot = 4.1364314169021 | epot = -35.5282160560392 | etot = -28.1246194187263 -680000 ekin = 3.22330491222295 | erot = 4.11355311991395 | epot = -35.5522418172891 | etot = -28.2153837851522 -681000 ekin = 3.27654998707864 | erot = 4.40088508884101 | epot = -35.6343431031162 | etot = -27.9569080271965 -682000 ekin = 3.38403402083093 | erot = 4.64957783602951 | epot = -35.7255960652544 | etot = -27.6919842083939 -683000 ekin = 3.58392532059595 | erot = 4.15499488835509 | epot = -35.8541956283799 | etot = -28.1152754194289 -684000 ekin = 3.63284008875844 | erot = 4.14497212696412 | epot = -36.0448350473468 | etot = -28.2670228316243 -685000 ekin = 3.75538152185827 | erot = 3.95609692494467 | epot = -36.2462524041805 | etot = -28.5347739573775 -686000 ekin = 3.91883145536903 | erot = 3.95298902028762 | epot = -36.4771155861876 | etot = -28.605295110531 -687000 ekin = 4.05299881159346 | erot = 4.06027810523509 | epot = -36.7169526369106 | etot = -28.6036757200821 -688000 ekin = 4.13599667613487 | erot = 4.10331489254492 | epot = -36.9524101670374 | etot = -28.7130985983576 -689000 ekin = 4.25987754434331 | erot = 4.14481492316617 | epot = -37.1900775910787 | etot = -28.7853851235692 -690000 ekin = 4.43074027682691 | erot = 4.04380513304471 | epot = -37.3931354089472 | etot = -28.9185899990756 -691000 ekin = 4.53821721573907 | erot = 3.8050334589901 | epot = -37.5576014163145 | etot = -29.2143507415853 -692000 ekin = 4.64150042779563 | erot = 3.59872997928139 | epot = -37.6895260553266 | etot = -29.4492956482496 -693000 ekin = 4.69075885893268 | erot = 3.47578918601684 | epot = -37.8114874122412 | etot = -29.6449393672917 -694000 ekin = 4.7382251866288 | erot = 3.84263750148522 | epot = -37.9027003996521 | etot = -29.3218377115381 -695000 ekin = 4.75494194628237 | erot = 3.78113333862439 | epot = -37.9681336831645 | etot = -29.4320583982578 -696000 ekin = 4.697866081995 | erot = 3.78526821175916 | epot = -38.0084908312995 | etot = -29.5253565375453 -697000 ekin = 4.69854328160722 | erot = 3.62432955932709 | epot = -38.0258612384494 | etot = -29.7029883975151 -698000 ekin = 4.71023285873083 | erot = 3.64111389234168 | epot = -38.0301547340748 | etot = -29.6788079830023 -699000 ekin = 4.56773244344101 | erot = 3.71983710702471 | epot = -38.0529467082179 | etot = -29.7653771577522 -700000 ekin = 4.43155866208815 | erot = 3.5335546196022 | epot = -38.068583492112 | etot = -30.1034702104217 -701000 ekin = 4.47548631411863 | erot = 3.38963138436185 | epot = -38.0500116139802 | etot = -30.1848939154997 -702000 ekin = 4.46550513017092 | erot = 3.66852889097233 | epot = -38.0164512923389 | etot = -29.8824172711957 -703000 ekin = 4.38742906998922 | erot = 3.97599599383663 | epot = -37.9817705180933 | etot = -29.6183454542675 -704000 ekin = 4.41020682713785 | erot = 3.83147838533244 | epot = -37.9674346241353 | etot = -29.725749411665 -705000 ekin = 4.39308990786526 | erot = 3.75664217186731 | epot = -37.9282520396859 | etot = -29.7785199599533 -706000 ekin = 4.43040906703226 | erot = 4.12756254176834 | epot = -37.8939279543814 | etot = -29.3359563455808 -707000 ekin = 4.51700671633719 | erot = 3.77573523129425 | epot = -37.8444471024425 | etot = -29.5517051548111 -708000 ekin = 4.49065124304644 | erot = 3.88552877103945 | epot = -37.7744800646496 | etot = -29.3983000505637 -709000 ekin = 4.41855498291582 | erot = 3.53582586052254 | epot = -37.6656825257606 | etot = -29.7113016823223 -710000 ekin = 4.40535258977441 | erot = 3.39649502688896 | epot = -37.546693994465 | etot = -29.7448463778016 -711000 ekin = 4.32709544005412 | erot = 3.54995473847997 | epot = -37.3866324258477 | etot = -29.5095822473136 -712000 ekin = 4.40620309391045 | erot = 3.7155744253842 | epot = -37.1793914331046 | etot = -29.05761391381 -713000 ekin = 4.39226105260381 | erot = 3.64956114520254 | epot = -36.9592491146155 | etot = -28.9174269168092 -714000 ekin = 4.3945904765123 | erot = 3.58799428596503 | epot = -36.7844109062829 | etot = -28.8018261438055 -715000 ekin = 4.41458674942753 | erot = 4.01850565037344 | epot = -36.5924446920391 | etot = -28.1593522922382 -716000 ekin = 4.33665938530876 | erot = 3.50452219695681 | epot = -36.4143425377369 | etot = -28.5731609554713 -717000 ekin = 4.18088462864216 | erot = 3.21190204009032 | epot = -36.2481677379304 | etot = -28.8553810691979 -718000 ekin = 4.03231025467992 | erot = 2.91104295996765 | epot = -36.1402693367145 | etot = -29.196916122067 -719000 ekin = 3.97260579411936 | erot = 3.29783620298701 | epot = -36.0849771003507 | etot = -28.8145351032443 -720000 ekin = 3.82567789821418 | erot = 3.46218504309359 | epot = -36.1068353452668 | etot = -28.818972403959 -721000 ekin = 3.83433718059127 | erot = 4.03084036947922 | epot = -36.1868958046435 | etot = -28.321718254573 -722000 ekin = 3.7130087276568 | erot = 3.84736896155859 | epot = -36.2838656104841 | etot = -28.7234879212687 -723000 ekin = 3.74703466957696 | erot = 3.71040850656983 | epot = -36.3812410760553 | etot = -28.9237978999085 -724000 ekin = 3.75607081603443 | erot = 4.02813532874788 | epot = -36.4992818358981 | etot = -28.7150756911158 -725000 ekin = 3.77808990085885 | erot = 4.20966764087265 | epot = -36.6263500488386 | etot = -28.6385925071071 -726000 ekin = 3.99703012102755 | erot = 3.67945861038478 | epot = -36.7651398392487 | etot = -29.0886511078363 -727000 ekin = 4.01741049095273 | erot = 3.72684228835856 | epot = -36.8887239674894 | etot = -29.1444711881781 -728000 ekin = 4.05655244457389 | erot = 3.64411335656528 | epot = -36.9831032192825 | etot = -29.2824374181433 -729000 ekin = 4.15914112670555 | erot = 3.22368867517415 | epot = -37.0758214193937 | etot = -29.692991617514 -730000 ekin = 4.27496625989352 | erot = 3.03434396509935 | epot = -37.1060663359384 | etot = -29.7967561109456 -731000 ekin = 4.35621946146742 | erot = 3.31453862248463 | epot = -37.0811379025023 | etot = -29.4103798185503 -732000 ekin = 4.31460322853858 | erot = 3.19560214587386 | epot = -37.0358028654693 | etot = -29.5255974910568 -733000 ekin = 4.2295226795695 | erot = 3.20037871937962 | epot = -36.9673423522061 | etot = -29.537440953257 -734000 ekin = 4.24709820971147 | erot = 3.10598269123683 | epot = -36.8800091287772 | etot = -29.5269282278289 -735000 ekin = 4.14981162925897 | erot = 3.12549638567468 | epot = -36.7838119752116 | etot = -29.508503960278 -736000 ekin = 4.20814181481824 | erot = 2.91522500178861 | epot = -36.7063833852233 | etot = -29.5830165686164 -737000 ekin = 4.01828120268193 | erot = 2.40495812578651 | epot = -36.6589611248533 | etot = -30.2357217963848 -738000 ekin = 4.01094036028549 | erot = 2.68632566149055 | epot = -36.6548343802808 | etot = -29.9575683585048 -739000 ekin = 4.14661584174142 | erot = 2.59506078530577 | epot = -36.6780631105738 | etot = -29.9363864835266 -740000 ekin = 4.08413039710925 | erot = 2.57365823993747 | epot = -36.7021237291546 | etot = -30.0443350921079 -741000 ekin = 4.10845660619181 | erot = 2.78416335535206 | epot = -36.7754492326706 | etot = -29.8828292711267 -742000 ekin = 4.09068760907163 | erot = 3.09866824560576 | epot = -36.8187451874485 | etot = -29.6293893327711 -743000 ekin = 3.96610963094402 | erot = 3.04878673776408 | epot = -36.8535622197241 | etot = -29.838665851016 -744000 ekin = 3.97087885402719 | erot = 3.04950786237685 | epot = -36.8512621314634 | etot = -29.8308754150594 -745000 ekin = 3.78295099566376 | erot = 3.09154774657146 | epot = -36.8410165021252 | etot = -29.96651775989 -746000 ekin = 3.88442560568396 | erot = 3.15773579416763 | epot = -36.8645704531019 | etot = -29.8224090532503 -747000 ekin = 3.94794600572092 | erot = 3.04363515896551 | epot = -36.9228275975776 | etot = -29.9312464328912 -748000 ekin = 3.94186404778235 | erot = 3.24130800398347 | epot = -37.0438118681966 | etot = -29.8606398164308 -749000 ekin = 3.93262026571516 | erot = 3.71710044171151 | epot = -37.210963278996 | etot = -29.5612425715694 -750000 ekin = 3.82713052636346 | erot = 4.02486049381691 | epot = -37.385471620714 | etot = -29.5334806005336 -751000 ekin = 4.02336237199802 | erot = 4.23099342037285 | epot = -37.5518597142007 | etot = -29.2975039218298 -752000 ekin = 4.06152925020837 | erot = 3.76231639564619 | epot = -37.6809132611595 | etot = -29.8570676153049 -753000 ekin = 4.07859449790949 | erot = 3.97018598947847 | epot = -37.7593004103674 | etot = -29.7105199229794 -754000 ekin = 4.26771269586214 | erot = 4.64006960442373 | epot = -37.8141557249888 | etot = -28.9063734247029 -755000 ekin = 4.26666906965093 | erot = 4.77784474773889 | epot = -37.8576299963078 | etot = -28.8131161789179 -756000 ekin = 4.2913114700946 | erot = 5.38525988164132 | epot = -37.8917845570772 | etot = -28.2152132053412 -757000 ekin = 4.35562563894453 | erot = 5.14819699923274 | epot = -37.8935376948375 | etot = -28.3897150566602 -758000 ekin = 4.22616249374932 | erot = 5.19713356473755 | epot = -37.890171313439 | etot = -28.4668752549521 -759000 ekin = 4.24184449956944 | erot = 5.16496183591484 | epot = -37.8881235068873 | etot = -28.481317171403 -760000 ekin = 4.23424644958301 | erot = 5.47628298706072 | epot = -37.9000330984149 | etot = -28.1895036617712 -761000 ekin = 4.26448749341469 | erot = 5.45907771030503 | epot = -37.9055730645743 | etot = -28.1820078608546 -762000 ekin = 4.22061932798692 | erot = 5.04369074313446 | epot = -37.9108772679031 | etot = -28.6465671967817 -763000 ekin = 4.09989014592102 | erot = 5.10778066514902 | epot = -37.9045250455542 | etot = -28.6968542344841 -764000 ekin = 4.18374834614763 | erot = 5.46818179899514 | epot = -37.8676566747109 | etot = -28.2157265295681 -765000 ekin = 4.08761418374972 | erot = 5.8085838804908 | epot = -37.8033181876409 | etot = -27.9071201234004 -766000 ekin = 4.0399954168056 | erot = 5.48136006660783 | epot = -37.7411893537017 | etot = -28.2198338702883 -767000 ekin = 4.01701285460552 | erot = 5.31665044278829 | epot = -37.6438611160235 | etot = -28.3101978186297 -768000 ekin = 3.97951625206149 | erot = 5.25792422549898 | epot = -37.5214426737382 | etot = -28.2840021961778 -769000 ekin = 3.9904400552595 | erot = 5.21175341266091 | epot = -37.3810973556055 | etot = -28.1789038876851 -770000 ekin = 3.99199742512277 | erot = 5.21810902470249 | epot = -37.1986211065242 | etot = -27.9885146566989 -771000 ekin = 3.82567851870305 | erot = 4.95130845103932 | epot = -36.9906650314374 | etot = -28.213678061695 -772000 ekin = 3.72123202682396 | erot = 4.74084322348116 | epot = -36.7445513213713 | etot = -28.2824760710662 -773000 ekin = 3.61186619870637 | erot = 4.48764169415196 | epot = -36.4404296879 | etot = -28.3409217950417 -774000 ekin = 3.5323856332149 | erot = 4.0851560641829 | epot = -36.1430482929722 | etot = -28.5255065955744 -775000 ekin = 3.61960121968643 | erot = 4.03007080844262 | epot = -35.8636424209038 | etot = -28.2139703927748 -776000 ekin = 3.50131397859944 | erot = 3.82783005287474 | epot = -35.5938202085534 | etot = -28.2646761770792 -777000 ekin = 3.4086720204846 | erot = 3.85221546935551 | epot = -35.4006619567329 | etot = -28.1397744668928 -778000 ekin = 3.45838031028943 | erot = 3.51853820068418 | epot = -35.2979750992092 | etot = -28.3210565882356 -779000 ekin = 3.42307480042057 | erot = 3.59321040457246 | epot = -35.2809430031764 | etot = -28.2646577981833 -780000 ekin = 3.42440692402825 | erot = 3.60521054559613 | epot = -35.3411249792481 | etot = -28.3115075096237 -781000 ekin = 3.46934151467246 | erot = 3.84731508491177 | epot = -35.4518670976751 | etot = -28.1352104980909 -782000 ekin = 3.5271040668097 | erot = 4.28376670942143 | epot = -35.595026056589 | etot = -27.7841552803579 -783000 ekin = 3.61729821661169 | erot = 4.75537078140916 | epot = -35.7562125383807 | etot = -27.3835435403599 -784000 ekin = 3.5836655359854 | erot = 4.1138012313496 | epot = -35.8708728516423 | etot = -28.1734060843073 -785000 ekin = 3.63226984987313 | erot = 4.14613629449608 | epot = -35.9549809353083 | etot = -28.1765747909391 -786000 ekin = 3.55353155352361 | erot = 3.96170523540214 | epot = -36.0104316125812 | etot = -28.4951948236555 -787000 ekin = 3.65679390509628 | erot = 4.13482060006033 | epot = -36.0644977241106 | etot = -28.272883218954 -788000 ekin = 3.86757699285448 | erot = 4.10779053552829 | epot = -36.0997261456416 | etot = -28.1243586172588 -789000 ekin = 3.93645468275084 | erot = 4.27766163431728 | epot = -36.1406694170053 | etot = -27.9265530999371 -790000 ekin = 3.99051031327637 | erot = 3.95340487784933 | epot = -36.2018617372706 | etot = -28.257946546145 -791000 ekin = 4.10452718423621 | erot = 3.99235351847229 | epot = -36.2624115283487 | etot = -28.1655308256402 -792000 ekin = 4.33302884516885 | erot = 3.8304429162738 | epot = -36.335701261074 | etot = -28.1722294996313 -793000 ekin = 4.59966330091451 | erot = 3.74212535974463 | epot = -36.4314410279318 | etot = -28.0896523672727 -794000 ekin = 4.70509453522008 | erot = 3.7325457155236 | epot = -36.5039677226926 | etot = -28.0663274719489 -795000 ekin = 4.8237350135353 | erot = 3.69936645898633 | epot = -36.5467302591204 | etot = -28.0236287865987 -796000 ekin = 5.02825099690258 | erot = 3.65845895224835 | epot = -36.5441938749373 | etot = -27.8574839257863 -797000 ekin = 4.98369350470464 | erot = 3.33483563015714 | epot = -36.5302539300605 | etot = -28.2117247951988 -798000 ekin = 5.04627515833455 | erot = 3.251844315584 | epot = -36.5269098314607 | etot = -28.2287903575422 -799000 ekin = 4.96165968599494 | erot = 3.39539196017299 | epot = -36.5580084896278 | etot = -28.2009568434598 -800000 ekin = 4.96087289523802 | erot = 3.54932033291718 | epot = -36.6052154994154 | etot = -28.0950222712602 -801000 ekin = 4.96148873220024 | erot = 3.39995120227887 | epot = -36.6619752973816 | etot = -28.3005353629025 -802000 ekin = 4.86744715226323 | erot = 3.35338258088299 | epot = -36.6942224647938 | etot = -28.4733927316476 -803000 ekin = 4.75056128639553 | erot = 3.25410486957708 | epot = -36.7045390401517 | etot = -28.6998728841791 -804000 ekin = 4.78109129200108 | erot = 3.0776597288298 | epot = -36.698526519421 | etot = -28.8397754985901 -805000 ekin = 4.82892493818665 | erot = 3.27499533781798 | epot = -36.6737874267413 | etot = -28.5698671507367 -806000 ekin = 4.74542372520114 | erot = 3.18323237798552 | epot = -36.6406513076392 | etot = -28.7119952044525 -807000 ekin = 4.64766139287985 | erot = 3.38424960796022 | epot = -36.6476730883982 | etot = -28.6157620875581 -808000 ekin = 4.45707835864346 | erot = 3.35175675914227 | epot = -36.7022500935515 | etot = -28.8934149757658 -809000 ekin = 4.32670887591497 | erot = 3.3204635551547 | epot = -36.7741824114222 | etot = -29.1270099803525 -810000 ekin = 4.19642960492062 | erot = 3.20396083815671 | epot = -36.8832195227742 | etot = -29.4828290796969 -811000 ekin = 4.18603442116872 | erot = 3.54097838794675 | epot = -37.0402774324897 | etot = -29.3132646233742 -812000 ekin = 4.3319099162396 | erot = 3.67977508148913 | epot = -37.2334955671967 | etot = -29.221810569468 -813000 ekin = 4.46701990899706 | erot = 3.84749046887719 | epot = -37.4770063129616 | etot = -29.1624959350873 -814000 ekin = 4.70593563863212 | erot = 4.02074050200669 | epot = -37.7739765579907 | etot = -29.0473004173519 -815000 ekin = 4.61635561952459 | erot = 4.30893882425418 | epot = -38.0622407069025 | etot = -29.1369462631237 -816000 ekin = 4.66419241223221 | erot = 4.43348416466983 | epot = -38.3533945439932 | etot = -29.2557179670912 -817000 ekin = 4.61492034782011 | erot = 4.8589683614048 | epot = -38.6054729848476 | etot = -29.1315842756226 -818000 ekin = 4.69361355558547 | erot = 4.57560992803662 | epot = -38.8141140205618 | etot = -29.5448905369397 -819000 ekin = 4.99561997491401 | erot = 4.59057590873866 | epot = -38.986131465386 | etot = -29.3999355817333 -820000 ekin = 5.14251771001076 | erot = 4.38257454602465 | epot = -39.1119793527868 | etot = -29.5868870967514 -821000 ekin = 5.21211790510897 | erot = 3.7649363964534 | epot = -39.1791873910089 | etot = -30.2021330894465 -822000 ekin = 5.2276374734314 | erot = 3.8199393472184 | epot = -39.2257832500633 | etot = -30.1782064294135 -823000 ekin = 5.20824824630017 | erot = 3.61818509207455 | epot = -39.2577442235125 | etot = -30.4313108851377 -824000 ekin = 5.29481176258827 | erot = 3.61607107182776 | epot = -39.2930045776047 | etot = -30.3821217431886 -825000 ekin = 5.34590564278664 | erot = 3.4760580167516 | epot = -39.3020776711423 | etot = -30.4801140116041 -826000 ekin = 5.38005087585455 | erot = 3.56002985231027 | epot = -39.2878928900547 | etot = -30.3478121618899 -827000 ekin = 5.38251681844102 | erot = 3.31581026558379 | epot = -39.283897328375 | etot = -30.5855702443502 -828000 ekin = 5.30162295798549 | erot = 2.79999506814083 | epot = -39.2990437954937 | etot = -31.1974257693674 -829000 ekin = 5.34935471298301 | erot = 2.6338075385136 | epot = -39.3079384502704 | etot = -31.3247761987738 -830000 ekin = 5.15642397228145 | erot = 2.78944963382923 | epot = -39.3294203636002 | etot = -31.3835467574896 -831000 ekin = 5.04271329110473 | erot = 3.07984504895606 | epot = -39.3562191308944 | etot = -31.2336607908336 -832000 ekin = 5.04415123872855 | erot = 3.36917057661115 | epot = -39.3458026730645 | etot = -30.9324808577248 -833000 ekin = 4.97652700754261 | erot = 3.11016826810616 | epot = -39.3003589046717 | etot = -31.2136636290229 -834000 ekin = 4.66785324148471 | erot = 2.98799062968103 | epot = -39.2007615011679 | etot = -31.5449176300022 -835000 ekin = 4.4196794841071 | erot = 3.24754240638097 | epot = -39.0370935965117 | etot = -31.3698717060237 -836000 ekin = 4.1939950117267 | erot = 3.40709899396284 | epot = -38.8824429433984 | etot = -31.2813489377089 -837000 ekin = 4.05102708476636 | erot = 3.50403284169154 | epot = -38.7291298465769 | etot = -31.174069920119 -838000 ekin = 3.94991363719784 | erot = 3.82377156946596 | epot = -38.5557937558062 | etot = -30.7821085491424 -839000 ekin = 3.74326665318806 | erot = 3.97324655976055 | epot = -38.364381604374 | etot = -30.6478683914254 -840000 ekin = 3.7035157452831 | erot = 3.5124488621716 | epot = -38.1559200259235 | etot = -30.9399554184688 -841000 ekin = 3.60547887438446 | erot = 3.69151206404978 | epot = -37.9552189953856 | etot = -30.6582280569514 -842000 ekin = 3.38591284746056 | erot = 3.48115901302566 | epot = -37.7647482919521 | etot = -30.8976764314659 -843000 ekin = 3.11807787995921 | erot = 3.24962582172021 | epot = -37.5931200484574 | etot = -31.225416346778 -844000 ekin = 3.03125896851729 | erot = 3.10915311466668 | epot = -37.4053554848136 | etot = -31.2649434016296 -845000 ekin = 2.84759324027404 | erot = 3.53115382226703 | epot = -37.2260086331777 | etot = -30.8472615706367 -846000 ekin = 2.83613069836942 | erot = 3.41497522988127 | epot = -37.085320604792 | etot = -30.8342146765413 -847000 ekin = 2.82518542790909 | erot = 3.92646137605455 | epot = -36.9740965925522 | etot = -30.2224497885886 -848000 ekin = 2.8035610196741 | erot = 3.75897131812056 | epot = -36.8749675315763 | etot = -30.3124351937817 -849000 ekin = 2.84159199816875 | erot = 3.65493979263097 | epot = -36.7798908055852 | etot = -30.2833590147855 -850000 ekin = 2.91517374365839 | erot = 3.25543936029153 | epot = -36.7388454898332 | etot = -30.5682323858832 -851000 ekin = 3.08764953673805 | erot = 3.74455145978084 | epot = -36.722364218189 | etot = -29.8901632216702 -852000 ekin = 3.20356705871957 | erot = 3.86422941824788 | epot = -36.7413165099185 | etot = -29.6735200329511 -853000 ekin = 3.25796036952423 | erot = 4.25509323905633 | epot = -36.7658517979734 | etot = -29.2527981893928 -854000 ekin = 3.57244822927295 | erot = 4.1896974412388 | epot = -36.8021340521276 | etot = -29.0399883816159 -855000 ekin = 3.61706783412956 | erot = 4.16292249791868 | epot = -36.8626923862697 | etot = -29.0827020542215 -856000 ekin = 3.78538239756072 | erot = 4.11253551603666 | epot = -36.9244661414333 | etot = -29.0265482278359 -857000 ekin = 3.7817884765619 | erot = 4.13628071929874 | epot = -37.0292483027729 | etot = -29.1111791069122 -858000 ekin = 3.79767899411331 | erot = 4.25390024597203 | epot = -37.1883443366328 | etot = -29.1367650965475 -859000 ekin = 3.79646558910377 | erot = 4.39490149089977 | epot = -37.3423128301967 | etot = -29.1509457501932 -860000 ekin = 3.86711139340926 | erot = 4.91957560544857 | epot = -37.4915022932785 | etot = -28.7048152944207 -861000 ekin = 3.99177075241504 | erot = 4.92589410247942 | epot = -37.5868681074784 | etot = -28.6692032525839 -862000 ekin = 4.0977748877086 | erot = 4.85487231115065 | epot = -37.6175250863704 | etot = -28.6648778875111 -863000 ekin = 4.13925231113692 | erot = 4.50896117392355 | epot = -37.5986086016775 | etot = -28.950395116617 -864000 ekin = 4.14764866587724 | erot = 4.42487018235684 | epot = -37.5204132439163 | etot = -28.9478943956823 -865000 ekin = 4.14664914911426 | erot = 4.25648196395736 | epot = -37.3939280409738 | etot = -28.9907969279022 -866000 ekin = 4.14214320133934 | erot = 4.18089045470177 | epot = -37.217946082973 | etot = -28.8949124269318 -867000 ekin = 4.2533355578306 | erot = 3.91180056252889 | epot = -37.0368358637666 | etot = -28.8716997434071 -868000 ekin = 4.25544635673827 | erot = 4.03934502097174 | epot = -36.892523740773 | etot = -28.597732363063 -869000 ekin = 4.24112681076909 | erot = 4.01454747654454 | epot = -36.8084367274645 | etot = -28.5527624401508 -870000 ekin = 4.33478513328131 | erot = 3.78349131069572 | epot = -36.7681636745504 | etot = -28.6498872305733 -871000 ekin = 4.17502061004023 | erot = 3.95421063049773 | epot = -36.7899780247081 | etot = -28.6607467841701 -872000 ekin = 4.17603847735526 | erot = 3.83768938083062 | epot = -36.8688005631066 | etot = -28.8550727049207 -873000 ekin = 4.41693719639203 | erot = 4.07505566261082 | epot = -36.9767379853334 | etot = -28.4847451263305 -874000 ekin = 4.41295334009184 | erot = 4.18394759912804 | epot = -37.1369142438381 | etot = -28.5400133046182 -875000 ekin = 4.52955334955961 | erot = 4.19580464694757 | epot = -37.3370998777392 | etot = -28.611741881232 -876000 ekin = 4.61247068682171 | erot = 4.50897081856651 | epot = -37.5248349335733 | etot = -28.4033934281851 -877000 ekin = 4.76533246609024 | erot = 4.08201826718837 | epot = -37.6873606048119 | etot = -28.8400098715333 -878000 ekin = 4.8610970109619 | erot = 4.033155729642 | epot = -37.8092910984767 | etot = -28.9150383578728 -879000 ekin = 4.93322526419523 | erot = 3.94479688455364 | epot = -37.8433128250758 | etot = -28.965290676327 -880000 ekin = 4.91177719282767 | erot = 3.90966953329197 | epot = -37.7988935874806 | etot = -28.9774468613609 -881000 ekin = 4.87595051611486 | erot = 3.76638474532604 | epot = -37.6791282073033 | etot = -29.0367929458624 -882000 ekin = 4.80398792776863 | erot = 3.52725045146498 | epot = -37.4958553191656 | etot = -29.164616939932 -883000 ekin = 4.56372183806134 | erot = 3.17268134770781 | epot = -37.3026048485108 | etot = -29.5662016627417 -884000 ekin = 4.38408070690848 | erot = 2.95287988074379 | epot = -37.1164899885588 | etot = -29.7795294009065 -885000 ekin = 4.2140126763182 | erot = 3.28627816383894 | epot = -36.942394624606 | etot = -29.4421037844489 -886000 ekin = 3.94208450896381 | erot = 3.61827008671528 | epot = -36.8244889717495 | etot = -29.2641343760704 -887000 ekin = 3.76025689669878 | erot = 3.89282193563174 | epot = -36.7542446517018 | etot = -29.1011658193713 -888000 ekin = 3.58518173626509 | erot = 4.10918051627072 | epot = -36.7235080282654 | etot = -29.0291457757296 -889000 ekin = 3.52227905599303 | erot = 4.53948895643315 | epot = -36.7423345916829 | etot = -28.6805665792567 -890000 ekin = 3.48725850687851 | erot = 4.9165184567076 | epot = -36.8110749451072 | etot = -28.4072979815211 -891000 ekin = 3.51807183016932 | erot = 5.36785996032727 | epot = -36.9187079043847 | etot = -28.0327761138882 -892000 ekin = 3.486514414829 | erot = 5.25687644163098 | epot = -37.0005216584193 | etot = -28.2571308019593 -893000 ekin = 3.51467838155448 | erot = 5.65149044087548 | epot = -37.0594453420589 | etot = -27.8932765196289 -894000 ekin = 3.45974654612958 | erot = 5.22169711042558 | epot = -37.102064267985 | etot = -28.4206206114299 -895000 ekin = 3.57216437063937 | erot = 5.40895067977451 | epot = -37.1028729086238 | etot = -28.1217578582099 -896000 ekin = 3.56655921068659 | erot = 5.69090228219611 | epot = -37.0708217415226 | etot = -27.8133602486399 -897000 ekin = 3.57757547803441 | erot = 5.90228049359103 | epot = -36.985951453297 | etot = -27.5060954816716 -898000 ekin = 3.52295514054554 | erot = 5.8453836024045 | epot = -36.8484715408739 | etot = -27.4801327979239 -899000 ekin = 3.42191869064122 | erot = 5.47174915922149 | epot = -36.6856616378138 | etot = -27.7919937879511 -900000 ekin = 3.45720121517251 | erot = 5.5997377251197 | epot = -36.5148133918243 | etot = -27.4578744515321 -901000 ekin = 3.51607619901873 | erot = 5.88763510779633 | epot = -36.2859464010554 | etot = -26.8822350942404 -902000 ekin = 3.56087621117599 | erot = 5.17399063106631 | epot = -36.0621785767821 | etot = -27.3273117345398 -903000 ekin = 3.56470936099584 | erot = 5.07361698005476 | epot = -35.8794588183591 | etot = -27.2411324773085 -904000 ekin = 3.64294879518974 | erot = 5.28022715353087 | epot = -35.7543216612797 | etot = -26.8311457125591 -905000 ekin = 3.72447152602649 | erot = 5.02657007424407 | epot = -35.658280490972 | etot = -26.9072388907014 -906000 ekin = 3.7591413367746 | erot = 4.63070748715657 | epot = -35.6129995043961 | etot = -27.2231506804649 -907000 ekin = 4.00046169414905 | erot = 4.63743176602948 | epot = -35.6087015116484 | etot = -26.9708080514698 -908000 ekin = 3.98050966425778 | erot = 4.23795607914778 | epot = -35.6020003534093 | etot = -27.3835346100038 -909000 ekin = 4.14488755713113 | erot = 3.77771446920632 | epot = -35.5819012555779 | etot = -27.6592992292404 -910000 ekin = 4.18878899263847 | erot = 3.85878998652442 | epot = -35.5853308204837 | etot = -27.5377518413208 -911000 ekin = 4.15448454865027 | erot = 3.93063753948133 | epot = -35.6075046071671 | etot = -27.5223825190355 -912000 ekin = 4.30922033403085 | erot = 4.53644215925813 | epot = -35.6368602869792 | etot = -26.7911977936902 -913000 ekin = 4.42050627097881 | erot = 4.36559538893036 | epot = -35.6635505470016 | etot = -26.8774488870924 -914000 ekin = 4.640384167071 | erot = 4.57708989772434 | epot = -35.6621612967503 | etot = -26.4446872319549 -915000 ekin = 4.71121950508134 | erot = 4.34018648406978 | epot = -35.6015140360078 | etot = -26.5501080468567 -916000 ekin = 4.67735943326423 | erot = 4.0723772918907 | epot = -35.4903050476411 | etot = -26.7405683224862 -917000 ekin = 4.78142703706188 | erot = 4.20198791892984 | epot = -35.3917685265255 | etot = -26.4083535705337 -918000 ekin = 4.77421198697552 | erot = 4.42971373988936 | epot = -35.2582637676415 | etot = -26.0543380407766 -919000 ekin = 4.73422216253545 | erot = 4.77044814340035 | epot = -35.0931913565727 | etot = -25.5885210506369 -920000 ekin = 4.64583700130455 | erot = 4.69774436792038 | epot = -34.9395895324828 | etot = -25.5960081632579 -921000 ekin = 4.61516328270518 | erot = 4.43350879426847 | epot = -34.8128426462836 | etot = -25.7641705693099 -922000 ekin = 4.55621337364702 | erot = 4.21768777753359 | epot = -34.7312720351653 | etot = -25.9573708839847 -923000 ekin = 4.59034826680647 | erot = 4.50920703076125 | epot = -34.7044992141191 | etot = -25.6049439165514 -924000 ekin = 4.58356240196665 | erot = 4.62074320796166 | epot = -34.7126986327387 | etot = -25.5083930228104 -925000 ekin = 4.53220072801023 | erot = 4.79254817721209 | epot = -34.7588998026814 | etot = -25.4341508974591 -926000 ekin = 4.55832715206815 | erot = 5.00471911281168 | epot = -34.8080246038137 | etot = -25.2449783389339 -927000 ekin = 4.62575171089295 | erot = 4.71181044830442 | epot = -34.8667293476304 | etot = -25.529167188433 -928000 ekin = 4.68657375207003 | erot = 4.76234601746771 | epot = -34.915949836791 | etot = -25.4670300672533 -929000 ekin = 4.7061028915664 | erot = 5.07097104655604 | epot = -34.9791697926744 | etot = -25.202095854552 -930000 ekin = 4.79474071813729 | erot = 5.21915381885274 | epot = -35.0589708185177 | etot = -25.0450762815277 -931000 ekin = 4.69039359230418 | erot = 5.48593447848777 | epot = -35.1099047138343 | etot = -24.9335766430423 -932000 ekin = 4.71110094603637 | erot = 5.47204685356053 | epot = -35.1612846037812 | etot = -24.9781368041843 -933000 ekin = 4.7636965267817 | erot = 5.41370570081805 | epot = -35.2317575147297 | etot = -25.05435528713 -934000 ekin = 4.8364389439216 | erot = 5.2350863141415 | epot = -35.3109086743972 | etot = -25.2393834163341 -935000 ekin = 4.76586014730834 | erot = 5.228655408338 | epot = -35.3670038676022 | etot = -25.3724883119559 -936000 ekin = 4.7459923218976 | erot = 5.40903849081579 | epot = -35.4141584031058 | etot = -25.2591275903924 -937000 ekin = 4.7066536683933 | erot = 5.90535300927756 | epot = -35.4573569432673 | etot = -24.8453502655964 -938000 ekin = 4.73520980049429 | erot = 5.48994015212968 | epot = -35.4717259493542 | etot = -25.2465759967302 -939000 ekin = 4.66471904112943 | erot = 5.58667162801301 | epot = -35.4363389851247 | etot = -25.1849483159823 -940000 ekin = 4.73670308439586 | erot = 5.59502045341196 | epot = -35.3410735898338 | etot = -25.0093500520259 -941000 ekin = 4.56546752366747 | erot = 5.16939612930364 | epot = -35.2196425314888 | etot = -25.4847788785177 -942000 ekin = 4.36600564083038 | erot = 4.55609433699296 | epot = -35.0782455188793 | etot = -26.156145541056 -943000 ekin = 4.27680501591152 | erot = 4.77186490926151 | epot = -34.9346146494734 | etot = -25.8859447243004 -944000 ekin = 4.17576408255027 | erot = 4.64476704064174 | epot = -34.7936442239037 | etot = -25.9731131007117 -945000 ekin = 4.08165692512656 | erot = 4.64307958397957 | epot = -34.7241648822034 | etot = -25.9994283730973 -946000 ekin = 3.9823833768563 | erot = 4.33903183997624 | epot = -34.720898188062 | etot = -26.3994829712295 -947000 ekin = 4.11312487406737 | erot = 4.25698162025429 | epot = -34.8023164533845 | etot = -26.4322099590628 -948000 ekin = 4.03905965505087 | erot = 4.28038925265714 | epot = -34.928198667426 | etot = -26.608749759718 -949000 ekin = 4.12081251669323 | erot = 4.40083354096753 | epot = -35.1348098866843 | etot = -26.6131638290236 -950000 ekin = 4.19947300195308 | erot = 4.46892156641812 | epot = -35.3299547862415 | etot = -26.6615602178703 -951000 ekin = 4.28802819219167 | erot = 4.3680742443603 | epot = -35.5595339264167 | etot = -26.9034314898647 -952000 ekin = 4.44618066979822 | erot = 4.88998578447886 | epot = -35.776264591199 | etot = -26.4400981369219 -953000 ekin = 4.53022835549443 | erot = 4.90684636989333 | epot = -35.9402525430781 | etot = -26.5031778176903 -954000 ekin = 4.65793433636178 | erot = 4.95789701943152 | epot = -36.1007223995856 | etot = -26.4848910437923 -955000 ekin = 4.68472849923193 | erot = 4.84778271057121 | epot = -36.2250094081872 | etot = -26.692498198384 -956000 ekin = 4.83489144923702 | erot = 4.61252423076074 | epot = -36.2912267944626 | etot = -26.8438111144649 -957000 ekin = 4.83158754758543 | erot = 4.06427874835662 | epot = -36.3314048744461 | etot = -27.4355385785041 -958000 ekin = 4.95872508890491 | erot = 3.86764289322934 | epot = -36.3554965538449 | etot = -27.5291285717106 -959000 ekin = 4.88220034385557 | erot = 3.76501141985199 | epot = -36.3703754351835 | etot = -27.7231636714759 -960000 ekin = 4.96739750076083 | erot = 3.70143986321351 | epot = -36.3537104260526 | etot = -27.6848730620782 -961000 ekin = 5.05073619223015 | erot = 3.58723306284219 | epot = -36.3292284086185 | etot = -27.6912591535462 -962000 ekin = 5.10220917296402 | erot = 3.43365806618123 | epot = -36.292660732266 | etot = -27.7567934931207 -963000 ekin = 5.25727455724231 | erot = 3.39047088285751 | epot = -36.2233249912108 | etot = -27.5755795511109 -964000 ekin = 5.33892942752122 | erot = 3.38850636488222 | epot = -36.1631800361608 | etot = -27.4357442437574 -965000 ekin = 5.29707309584692 | erot = 3.40709075904033 | epot = -36.114647791191 | etot = -27.4104839363038 -966000 ekin = 5.27380254283779 | erot = 3.34984185029608 | epot = -36.0934598827398 | etot = -27.4698154896059 -967000 ekin = 5.19975037009087 | erot = 3.54967607074493 | epot = -36.1222651146705 | etot = -27.3728386738347 -968000 ekin = 5.22098509097161 | erot = 3.38920040678115 | epot = -36.1570868906189 | etot = -27.5469013928661 -969000 ekin = 5.01248198517091 | erot = 3.26201512253216 | epot = -36.2130447987696 | etot = -27.9385476910665 -970000 ekin = 4.97914863237121 | erot = 3.76343819077309 | epot = -36.2895058744048 | etot = -27.5469190512605 -971000 ekin = 5.04224300192755 | erot = 3.59024832311355 | epot = -36.3590409977773 | etot = -27.7265496727362 -972000 ekin = 5.05787332232144 | erot = 3.83558558676212 | epot = -36.3997125264357 | etot = -27.5062536173522 -973000 ekin = 5.01777031588903 | erot = 3.27986497682672 | epot = -36.416683733591 | etot = -28.1190484408752 -974000 ekin = 4.96186842907965 | erot = 3.23479851019082 | epot = -36.4352005399287 | etot = -28.2385336006583 -975000 ekin = 4.97224363278484 | erot = 3.35077904927885 | epot = -36.455709806026 | etot = -28.1326871239623 -976000 ekin = 5.01625531380467 | erot = 3.41837200675027 | epot = -36.4643526378165 | etot = -28.0297253172615 -977000 ekin = 5.04359880486621 | erot = 3.40669885598948 | epot = -36.4673967616861 | etot = -28.0170991008304 -978000 ekin = 4.96814116021997 | erot = 3.3988542289389 | epot = -36.4671439769023 | etot = -28.1001485877434 -979000 ekin = 4.68494120169423 | erot = 3.87226166481182 | epot = -36.4696261904956 | etot = -27.9124233239896 -980000 ekin = 4.80514576213004 | erot = 3.73614562894118 | epot = -36.4753768381447 | etot = -27.9340854470735 -981000 ekin = 4.85375109376568 | erot = 4.35522911700057 | epot = -36.4902775794649 | etot = -27.2812973686986 -982000 ekin = 4.79648806853534 | erot = 4.15595945903824 | epot = -36.5084812040043 | etot = -27.5560336764307 -983000 ekin = 4.75907969484559 | erot = 4.43556787871588 | epot = -36.5083539693089 | etot = -27.3137063957474 -984000 ekin = 4.81598118844461 | erot = 4.52957555705406 | epot = -36.5383410952792 | etot = -27.1927843497806 -985000 ekin = 4.87924474651563 | erot = 4.3163097901408 | epot = -36.5777006480737 | etot = -27.3821461114172 -986000 ekin = 4.77128314225264 | erot = 4.12408981491538 | epot = -36.5819281400493 | etot = -27.6865551828813 -987000 ekin = 4.70900566206954 | erot = 4.08922713836853 | epot = -36.5892891612702 | etot = -27.7910563608322 -988000 ekin = 4.69685644927805 | erot = 4.03217145235649 | epot = -36.6289948782911 | etot = -27.8999669766566 -989000 ekin = 4.56955203825868 | erot = 4.16364650343098 | epot = -36.6885496975511 | etot = -27.9553511558614 -990000 ekin = 4.56207337975407 | erot = 3.92865148644803 | epot = -36.7375440238769 | etot = -28.2468191576748 -991000 ekin = 4.45863269474038 | erot = 3.99370804360135 | epot = -36.8046932644695 | etot = -28.3523525261278 -992000 ekin = 4.52516169638379 | erot = 4.19036473784521 | epot = -36.90459516699 | etot = -28.189068732761 -993000 ekin = 4.26593637771868 | erot = 4.55899726308546 | epot = -37.028392229238 | etot = -28.2034585884339 -994000 ekin = 4.14968593988764 | erot = 4.67871188882305 | epot = -37.1561829580787 | etot = -28.327785129368 -995000 ekin = 4.20875361665793 | erot = 4.51127733270572 | epot = -37.2858931380942 | etot = -28.5658621887305 -996000 ekin = 4.10968366764503 | erot = 4.2587192792391 | epot = -37.3745810703572 | etot = -29.006178123473 -997000 ekin = 4.00616178452013 | erot = 4.48911641516102 | epot = -37.4314666701193 | etot = -28.9361884704382 -998000 ekin = 4.02180091280217 | erot = 4.35841167717868 | epot = -37.4443636100146 | etot = -29.0641510200337 -999000 ekin = 4.07504562976173 | erot = 4.26230873450589 | epot = -37.4098012996895 | etot = -29.0724469354219 -1000000 ekin = 3.90433765201102 | erot = 4.668818882285 | epot = -37.3063332342176 | etot = -28.7331766999216 - 1000000 0.10411567 -1.4674304 0.032571422 -1.2846921 -6.6175275e-05 64000 -Loop time of 50.1084 on 4 procs for 1000000 steps with 26 atoms - -Performance: 17242.621 tau/day, 19956.737 timesteps/s -99.6% CPU use with 4 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 23.546 | 32.709 | 41.497 | 153.6 | 65.28 -Bond | 0.51019 | 0.67522 | 0.82925 | 17.7 | 1.35 -Neigh | 0.014865 | 0.014889 | 0.014927 | 0.0 | 0.03 -Comm | 4.26 | 12.866 | 21.787 | 239.8 | 25.68 -Output | 0.13375 | 0.1515 | 0.15811 | 2.6 | 0.30 -Modify | 1.6128 | 2.2213 | 2.8367 | 40.6 | 4.43 -Other | | 1.47 | | | 2.93 - -Nlocal: 6.50000 ave 10 max 3 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Nghost: 19.5000 ave 23 max 16 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Neighs: 131.000 ave 195 max 67 min -Histogram: 2 0 0 0 0 0 0 0 0 2 - -Total # of neighbors = 524 -Ave neighs/atom = 20.153846 -Ave special neighs/atom = 5.0769231 -Neighbor list builds = 1000 -Dangerous builds = 0 - -write_data last_config.${number}.* nocoeff -write_data last_config.8.* nocoeff -System init for write_data ... -Total wall time: 0:00:50 diff --git a/examples/PACKAGES/cgdna/examples/oxDNA2/unique_bp/log.2Jul21.duplex4.4type.g++.1 b/examples/PACKAGES/cgdna/examples/oxDNA2/unique_bp/log.2Jul21.duplex4.4type.g++.1 new file mode 100644 index 0000000000..d91037ccc8 --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/oxDNA2/unique_bp/log.2Jul21.duplex4.4type.g++.1 @@ -0,0 +1,1230 @@ +LAMMPS (2 Jul 2021) +variable number equal 4 +variable ofreq equal 1000 +variable efreq equal 1000 + +variable ntype equal 4 + +variable T equal 0.1 +variable rhos equal 0.2 + +units lj + +dimension 3 + +newton on + +boundary p p p + +atom_style hybrid bond ellipsoid oxdna +WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (../atom_vec_hybrid.cpp:157) +atom_modify sort 0 1.0 + +# Pair interactions require lists of neighbours to be calculated +neighbor 2.0 bin +neigh_modify every 10 delay 0 check yes + +read_data data.duplex4.4type +Reading data file ... + orthogonal box = (-20.000000 -20.000000 -20.000000) to (20.000000 20.000000 20.000000) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 26 atoms + reading velocities ... + 26 velocities + scanning bonds ... + 1 = max bonds/atom + 26 ellipsoids + reading bonds ... + 24 bonds +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 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 = 0.000 seconds + read_data CPU = 0.003 seconds + +mass * 3.1575 # sets per-type mass if not in data file +set atom * mass 3.1575 # sets per-atom mass +Setting atom values ... + 26 settings made for mass + +group all type 1 4 +26 atoms in group all + +# oxDNA2 bond interactions - FENE backbone +bond_style oxdna2/fene +bond_coeff * 2.0 0.25 0.7564 +special_bonds lj 0 1 1 +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 1 1 + special bond factors coul: 0 0 0 + 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 = 0.000 seconds + +# 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 0.75 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 0.75 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 + +label loop +variable base loop ${ntype} +variable base loop 4 + variable basemod equal ${base}%4 + variable basemod equal 1%4 + if "${basemod} == 1" then "variable comp equal ${base}+3" "pair_coeff ${base} ${comp} 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" +variable comp equal ${base}+3 +variable comp equal 1+3 +pair_coeff ${base} ${comp} 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 1 ${comp} oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 1 4 oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 + if "${basemod} == 2" then "variable comp equal ${base}+1" "pair_coeff ${base} ${comp} 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" +next base +jump in.duplex4.4type loop +variable base loop ${ntype} +variable base loop 4 + variable basemod equal ${base}%4 + variable basemod equal 2%4 + if "${basemod} == 1" then "variable comp equal ${base}+3" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45" + if "${basemod} == 2" then "variable comp equal ${base}+1" "pair_coeff ${base} ${comp} 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" +variable comp equal ${base}+1 +variable comp equal 2+1 +pair_coeff ${base} ${comp} 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 ${comp} 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 +next base +jump in.duplex4.4type loop +variable base loop ${ntype} +variable base loop 4 + variable basemod equal ${base}%4 + variable basemod equal 3%4 + if "${basemod} == 1" then "variable comp equal ${base}+3" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45" + if "${basemod} == 2" then "variable comp equal ${base}+1" "pair_coeff ${base} ${comp} 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" +next base +jump in.duplex4.4type loop +variable base loop ${ntype} +variable base loop 4 + variable basemod equal ${base}%4 + variable basemod equal 4%4 + if "${basemod} == 1" then "variable comp equal ${base}+3" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45" + if "${basemod} == 2" then "variable comp equal ${base}+1" "pair_coeff ${base} ${comp} 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" +next base +jump in.duplex4.4type loop + +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} ${rhos} 0.815 +pair_coeff * * oxdna2/dh 0.1 ${rhos} 0.815 +pair_coeff * * oxdna2/dh 0.1 0.2 0.815 + +# Langevin dynamics +fix 1 all nve/asphere +fix 2 all langevin ${T} ${T} 2.5 457145 angmom 10 +fix 2 all langevin 0.1 ${T} 2.5 457145 angmom 10 +fix 2 all langevin 0.1 0.1 2.5 457145 angmom 10 + +timestep 1e-5 + +#comm_style tiled +fix 3 all balance 1000 1.03 shift xyz 10 1.03 +comm_modify cutoff 3.8 + +compute quat all property/atom quatw quati quatj quatk + +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}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump out all custom 1000 out.${number}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump out all custom 1000 out.4.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump_modify out sort id +dump_modify out format line "%d %d %d %22.15le %22.15le %22.15le %d %d %d %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le" + +run 1000000 +Neighbor list info ... + update every 10 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 5.6389877 + ghost atom cutoff = 5.6389877 + binsize = 2.8194939, bins = 15 15 15 + 5 neighbor lists, perpetual/occasional/extra = 5 0 0 + (1) pair oxdna2/excv, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard + (2) pair oxdna2/hbond, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (3) pair oxdna2/xstk, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (4) pair oxdna2/coaxstk, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (5) pair oxdna2/dh, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +WARNING: Communication cutoff adjusted to 5.638987723814632 (../comm.cpp:739) +0 ekin = 3.74991604702378 | erot = 3.45272678980464 | epot = -37.374200901142 | etot = -30.1715580643136 +Per MPI rank memory allocation (min/avg/max) = 9.328 | 9.328 | 9.328 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 0 0.099997761 -1.4717559 0.03428661 -1.2932417 5.6146609e-05 64000 +1000 ekin = 3.83184879800819 | erot = 3.50203401022062 | epot = -37.4730508915114 | etot = -30.1391680832826 +2000 ekin = 3.82227374831519 | erot = 3.79878100905234 | epot = -37.616191007464 | etot = -29.9951362500965 +3000 ekin = 3.90938932030971 | erot = 4.1584025695072 | epot = -37.7430329723255 | etot = -29.6752410825086 +4000 ekin = 3.82373321902577 | erot = 4.12183047279799 | epot = -37.8313543569025 | etot = -29.8857906650787 +5000 ekin = 3.7245469506492 | erot = 4.29953523687407 | epot = -37.8617217220934 | etot = -29.8376395345701 +6000 ekin = 3.75585156536887 | erot = 4.31270713695362 | epot = -37.8280629310505 | etot = -29.759504228728 +7000 ekin = 3.7932674084105 | erot = 4.16508360466875 | epot = -37.7640947397913 | etot = -29.8057437267121 +8000 ekin = 3.74746489835263 | erot = 4.25243425677967 | epot = -37.6835135449588 | etot = -29.6836143898265 +9000 ekin = 3.70802697723781 | erot = 4.00193184819411 | epot = -37.5899388200959 | etot = -29.879979994664 +10000 ekin = 3.58135597641079 | erot = 3.86411518632772 | epot = -37.5041732418663 | etot = -30.0587020791278 +11000 ekin = 3.45122934445655 | erot = 4.1703535299311 | epot = -37.4859882561369 | etot = -29.8644053817493 +12000 ekin = 3.42435863038453 | erot = 4.21487472538924 | epot = -37.5307136425246 | etot = -29.8914802867508 +13000 ekin = 3.40216979362993 | erot = 4.07292918248782 | epot = -37.6378499557145 | etot = -30.1627509795968 +14000 ekin = 3.2921331552169 | erot = 4.50441987673251 | epot = -37.7761364031321 | etot = -29.9795833711827 +15000 ekin = 3.36883179726036 | erot = 4.91359031415192 | epot = -37.9357367952089 | etot = -29.6533146837966 +16000 ekin = 3.30177911852248 | erot = 5.09593415997444 | epot = -38.143737189117 | etot = -29.7460239106201 +17000 ekin = 3.27867865291038 | erot = 5.45789581601551 | epot = -38.3785999463332 | etot = -29.6420254774073 +18000 ekin = 3.36770908750654 | erot = 5.63036493519878 | epot = -38.5970397067551 | etot = -29.5989656840498 +19000 ekin = 3.29802639540141 | erot = 5.4561639608394 | epot = -38.7810833463914 | etot = -30.0268929901506 +20000 ekin = 3.28760849058064 | erot = 5.26031945979083 | epot = -38.9429500949467 | etot = -30.3950221445752 +21000 ekin = 3.32772748450133 | erot = 5.34990394778077 | epot = -39.0618181252056 | etot = -30.3841866929235 +22000 ekin = 3.34298346296243 | erot = 5.12273250375884 | epot = -39.1360899153793 | etot = -30.670373948658 +23000 ekin = 3.38280280428755 | erot = 5.14933572496698 | epot = -39.1974651493046 | etot = -30.6653266200501 +24000 ekin = 3.43991273776911 | erot = 5.03737353653099 | epot = -39.2427818934622 | etot = -30.7654956191621 +25000 ekin = 3.44382800915666 | erot = 4.56194227438362 | epot = -39.2491545805195 | etot = -31.2433842969792 +26000 ekin = 3.47220361933921 | erot = 4.88028216050135 | epot = -39.2033487475128 | etot = -30.8508629676722 +27000 ekin = 3.47824341108214 | erot = 4.7971367004181 | epot = -39.1340731989048 | etot = -30.8586930874046 +28000 ekin = 3.54835351423501 | erot = 4.65494607739445 | epot = -39.0768463918722 | etot = -30.8735468002427 +29000 ekin = 3.57491058588778 | erot = 4.31737192689192 | epot = -39.0420895500443 | etot = -31.1498070372646 +30000 ekin = 3.51438036654861 | erot = 4.50861299911584 | epot = -39.0276136699747 | etot = -31.0046203043103 +31000 ekin = 3.57650331888545 | erot = 4.40811531091204 | epot = -39.0168289246978 | etot = -31.0322102949003 +32000 ekin = 3.70658082522071 | erot = 4.15949186201363 | epot = -39.017410963825 | etot = -31.1513382765907 +33000 ekin = 3.83721022662003 | erot = 4.05055961618762 | epot = -39.0303039022729 | etot = -31.1425340594653 +34000 ekin = 3.94885880665681 | erot = 3.81495459058985 | epot = -39.0180833389347 | etot = -31.2542699416881 +35000 ekin = 3.97994525138323 | erot = 4.49904715736234 | epot = -38.9543629321032 | etot = -30.4753705233577 +36000 ekin = 3.90049506438266 | erot = 3.99723351860168 | epot = -38.8736492127444 | etot = -30.97592062976 +37000 ekin = 4.00119032736887 | erot = 4.30070706410093 | epot = -38.7576942972653 | etot = -30.4557969057955 +38000 ekin = 4.00581796835647 | erot = 3.82064458204034 | epot = -38.6053485149963 | etot = -30.7788859645995 +39000 ekin = 3.92374370666492 | erot = 3.80679256085696 | epot = -38.4357174066365 | etot = -30.7051811391146 +40000 ekin = 3.81525591020245 | erot = 3.60218215391061 | epot = -38.2889289083718 | etot = -30.8714908442587 +41000 ekin = 3.89801377589297 | erot = 3.52447171643241 | epot = -38.2033074629501 | etot = -30.7808219706247 +42000 ekin = 3.92469802136766 | erot = 3.72207083090906 | epot = -38.1843497161945 | etot = -30.5375808639177 +43000 ekin = 3.90355819056277 | erot = 3.6537526927489 | epot = -38.2197716832792 | etot = -30.6624607999675 +44000 ekin = 3.94906849382533 | erot = 3.48405507068376 | epot = -38.2852323155717 | etot = -30.8521087510626 +45000 ekin = 4.04988136986449 | erot = 3.38338492043337 | epot = -38.379217839749 | etot = -30.9459515494512 +46000 ekin = 4.12456204511554 | erot = 3.52614566674475 | epot = -38.4473213411912 | etot = -30.7966136293309 +47000 ekin = 4.05260082430177 | erot = 3.30110271195184 | epot = -38.4808326895795 | etot = -31.1271291533259 +48000 ekin = 3.94672633965036 | erot = 3.30790944660349 | epot = -38.4845357728861 | etot = -31.2298999866322 +49000 ekin = 3.88681575217735 | erot = 3.78262203823329 | epot = -38.4415128535038 | etot = -30.7720750630932 +50000 ekin = 3.8289998539571 | erot = 3.78573156370326 | epot = -38.3450518110649 | etot = -30.7303203934046 +51000 ekin = 3.84405747033417 | erot = 3.53181676479775 | epot = -38.2059734024445 | etot = -30.8300991673126 +52000 ekin = 3.72257170524986 | erot = 3.44233441463346 | epot = -38.0493176755067 | etot = -30.8844115556233 +53000 ekin = 3.58458805955587 | erot = 3.40175184254418 | epot = -37.8770316144346 | etot = -30.8906917123346 +54000 ekin = 3.42774104644866 | erot = 3.01933445329398 | epot = -37.7242775274776 | etot = -31.277202027735 +55000 ekin = 3.30773758120276 | erot = 3.11354928843072 | epot = -37.584427789289 | etot = -31.1631409196555 +56000 ekin = 3.30267684217518 | erot = 3.36746893036055 | epot = -37.4528615341919 | etot = -30.7827157616562 +57000 ekin = 3.19775481140565 | erot = 3.06235541109217 | epot = -37.3795633131473 | etot = -31.1194530906495 +58000 ekin = 3.11776701522974 | erot = 3.21225050262705 | epot = -37.3545495658646 | etot = -31.0245320480078 +59000 ekin = 3.02660076850687 | erot = 3.05700513362467 | epot = -37.3753385948441 | etot = -31.2917326927126 +60000 ekin = 3.05479252149938 | erot = 3.09854486170695 | epot = -37.4441725320783 | etot = -31.2908351488719 +61000 ekin = 3.01704476791617 | erot = 3.76451997765652 | epot = -37.5384296958521 | etot = -30.7568649502794 +62000 ekin = 3.04313706615776 | erot = 3.65046217125996 | epot = -37.6255736746588 | etot = -30.931974437241 +63000 ekin = 3.01457068009169 | erot = 3.63417424777149 | epot = -37.6954625017369 | etot = -31.0467175738737 +64000 ekin = 2.98716002899804 | erot = 3.66823413077172 | epot = -37.7940816265089 | etot = -31.1386874667392 +65000 ekin = 3.02462936411627 | erot = 3.70957377344584 | epot = -37.8868266007907 | etot = -31.1526234632286 +66000 ekin = 3.04943307417979 | erot = 3.64749592963955 | epot = -37.9385532609816 | etot = -31.2416242571623 +67000 ekin = 3.10664998766834 | erot = 3.9244199235005 | epot = -37.9686488739492 | etot = -30.9375789627803 +68000 ekin = 3.1050854233858 | erot = 3.5178167489996 | epot = -37.983113244155 | etot = -31.3602110717696 +69000 ekin = 3.12460161346418 | erot = 3.45336993587921 | epot = -38.016048039057 | etot = -31.4380764897136 +70000 ekin = 3.27586566025794 | erot = 2.94330488125488 | epot = -38.0712687269606 | etot = -31.8520981854478 +71000 ekin = 3.39211310061258 | erot = 2.74512861011504 | epot = -38.1409313278077 | etot = -32.0036896170801 +72000 ekin = 3.40645093836728 | erot = 2.75927481548157 | epot = -38.2448895790434 | etot = -32.0791638251946 +73000 ekin = 3.52971008848823 | erot = 2.59006671029947 | epot = -38.3559671032089 | etot = -32.2361903044212 +74000 ekin = 3.64539698532476 | erot = 2.94116909218575 | epot = -38.4934235930849 | etot = -31.9068575155744 +75000 ekin = 3.80169679560814 | erot = 3.11004664709647 | epot = -38.6561648833572 | etot = -31.7444214406526 +76000 ekin = 3.86343004207989 | erot = 3.33165114941789 | epot = -38.7892518002904 | etot = -31.5941706087926 +77000 ekin = 3.90472352035116 | erot = 3.31177401193377 | epot = -38.8678679983232 | etot = -31.6513704660382 +78000 ekin = 3.92691530468171 | erot = 3.25784074314341 | epot = -38.8969605625462 | etot = -31.7122045147211 +79000 ekin = 3.93607959529918 | erot = 3.16472395725656 | epot = -38.8636036578363 | etot = -31.7628001052805 +80000 ekin = 3.92375596570385 | erot = 3.03932991445865 | epot = -38.7678348516126 | etot = -31.8047489714501 +81000 ekin = 3.9430777715335 | erot = 2.88134017144298 | epot = -38.6473318824763 | etot = -31.8229139394998 +82000 ekin = 3.86696228915965 | erot = 2.89149309255461 | epot = -38.519943391552 | etot = -31.7614880098377 +83000 ekin = 3.60814275609262 | erot = 2.81572010912293 | epot = -38.3996592376438 | etot = -31.9757963724282 +84000 ekin = 3.71373301448702 | erot = 2.72793818704547 | epot = -38.3011883980015 | etot = -31.859517196469 +85000 ekin = 3.50951070251157 | erot = 2.79348490714939 | epot = -38.2117363909514 | etot = -31.9087407812904 +86000 ekin = 3.47308524750449 | erot = 3.12141964520655 | epot = -38.1244236248806 | etot = -31.5299187321696 +87000 ekin = 3.47440394227043 | erot = 3.04160702571504 | epot = -38.0440539828499 | etot = -31.5280430148644 +88000 ekin = 3.44172477689071 | erot = 2.99907227171085 | epot = -37.9859332104928 | etot = -31.5451361618913 +89000 ekin = 3.46547245050649 | erot = 3.42367325086164 | epot = -37.9432140623315 | etot = -31.0540683609633 +90000 ekin = 3.47276106924413 | erot = 3.41105238494334 | epot = -37.9009776655538 | etot = -31.0171642113663 +91000 ekin = 3.31717291023277 | erot = 4.00503611404981 | epot = -37.8509086765271 | etot = -30.5286996522445 +92000 ekin = 3.30281925189455 | erot = 3.78657692130476 | epot = -37.8308149894367 | etot = -30.7414188162374 +93000 ekin = 3.23932364656722 | erot = 3.46021357148725 | epot = -37.8328101558439 | etot = -31.1332729377895 +94000 ekin = 3.19291152023924 | erot = 3.36401906457231 | epot = -37.8297890174383 | etot = -31.2728584326267 +95000 ekin = 3.11174095364037 | erot = 3.84559531996404 | epot = -37.8285495206063 | etot = -30.8712132470019 +96000 ekin = 3.08253957616709 | erot = 4.19970849347964 | epot = -37.8307056468836 | etot = -30.5484575772369 +97000 ekin = 3.01019162595084 | erot = 4.79435511235213 | epot = -37.8474383063022 | etot = -30.0428915679992 +98000 ekin = 2.95004498340948 | erot = 4.45721895779631 | epot = -37.8489202082855 | etot = -30.4416562670797 +99000 ekin = 2.91563074020306 | erot = 4.14781823161589 | epot = -37.8396252499933 | etot = -30.7761762781743 +100000 ekin = 2.90648603235873 | erot = 3.81215086067838 | epot = -37.7900595351461 | etot = -31.071422642109 +101000 ekin = 2.85218071196321 | erot = 3.48991910340789 | epot = -37.7570245236792 | etot = -31.4149247083081 +102000 ekin = 2.86052427330307 | erot = 3.57587365782269 | epot = -37.7214005697291 | etot = -31.2850026386034 +103000 ekin = 2.88913271922391 | erot = 3.41748118405764 | epot = -37.6983180369495 | etot = -31.3917041336679 +104000 ekin = 2.81650081212179 | erot = 3.64361039549583 | epot = -37.6651320682074 | etot = -31.2050208605898 +105000 ekin = 2.79823699847461 | erot = 3.35865525277725 | epot = -37.6511913094721 | etot = -31.4942990582202 +106000 ekin = 2.78255015161702 | erot = 3.64122601097049 | epot = -37.6357012767034 | etot = -31.2119251141159 +107000 ekin = 2.8853059029881 | erot = 3.80038887689828 | epot = -37.6526611371135 | etot = -30.9669663572271 +108000 ekin = 2.83844762508156 | erot = 3.95272494897009 | epot = -37.7224292501163 | etot = -30.9312566760646 +109000 ekin = 2.91484982662488 | erot = 4.34544884566561 | epot = -37.8436434051328 | etot = -30.5833447328423 +110000 ekin = 2.93667443132402 | erot = 4.67698362049705 | epot = -37.9759529936705 | etot = -30.3622949418494 +111000 ekin = 3.11047864616463 | erot = 4.30694673133228 | epot = -38.1028692919235 | etot = -30.6854439144266 +112000 ekin = 3.32630420939175 | erot = 4.07222830175934 | epot = -38.2330557688864 | etot = -30.8345232577353 +113000 ekin = 3.38238157246173 | erot = 4.25399862575981 | epot = -38.4031841501303 | etot = -30.7668039519087 +114000 ekin = 3.40165200205494 | erot = 4.30744946748772 | epot = -38.6070332241657 | etot = -30.897931754623 +115000 ekin = 3.57685598139985 | erot = 4.55740206723813 | epot = -38.8200433287836 | etot = -30.6857852801457 +116000 ekin = 3.75973031177341 | erot = 4.3615765459289 | epot = -39.0323085624545 | etot = -30.9110017047522 +117000 ekin = 4.08170792820106 | erot = 4.22817627756988 | epot = -39.2374888319016 | etot = -30.9276046261307 +118000 ekin = 4.20730049786356 | erot = 4.45363628574744 | epot = -39.4247594107616 | etot = -30.7638226271506 +119000 ekin = 4.26502745539807 | erot = 4.38707691524353 | epot = -39.5609276649305 | etot = -30.9088232942889 +120000 ekin = 4.18668022830479 | erot = 4.24219249569072 | epot = -39.6276325806844 | etot = -31.1987598566889 +121000 ekin = 4.37673633947889 | erot = 4.44899930150549 | epot = -39.5989335189462 | etot = -30.7731978779619 +122000 ekin = 4.38970640566177 | erot = 4.08524736298491 | epot = -39.5011631447288 | etot = -31.0262093760821 +123000 ekin = 4.42858502015389 | erot = 3.38666748651706 | epot = -39.3700347945817 | etot = -31.5547822879107 +124000 ekin = 4.41843242629728 | erot = 3.29902599884916 | epot = -39.2496495732995 | etot = -31.532191148153 +125000 ekin = 4.2617494523508 | erot = 3.29673673713413 | epot = -39.1012418833314 | etot = -31.5427556938464 +126000 ekin = 4.24892047563245 | erot = 3.36728042977249 | epot = -38.9439369649168 | etot = -31.3277360595119 +127000 ekin = 4.20697642244211 | erot = 3.24776092764451 | epot = -38.7860930134988 | etot = -31.3313556634121 +128000 ekin = 4.051155507125 | erot = 3.47679598409534 | epot = -38.6330582994878 | etot = -31.1051068082675 +129000 ekin = 4.05771564566355 | erot = 3.55109790126639 | epot = -38.5073350485463 | etot = -30.8985215016164 +130000 ekin = 3.96453894213021 | erot = 3.5331352226628 | epot = -38.3915659508259 | etot = -30.8938917860329 +131000 ekin = 3.98900505769183 | erot = 3.64077310067997 | epot = -38.2786451293432 | etot = -30.6488669709714 +132000 ekin = 3.73079609117296 | erot = 3.73126171283414 | epot = -38.1409399456635 | etot = -30.6788821416564 +133000 ekin = 3.65247250435603 | erot = 3.53430985836843 | epot = -38.0235035134258 | etot = -30.8367211507014 +134000 ekin = 3.69649402588234 | erot = 3.97356364722737 | epot = -37.9278485959382 | etot = -30.2577909228285 +135000 ekin = 3.57147615494152 | erot = 4.00472599145964 | epot = -37.8397002442413 | etot = -30.2634980978401 +136000 ekin = 3.54164301577371 | erot = 3.88237062104624 | epot = -37.7460882463413 | etot = -30.3220746095214 +137000 ekin = 3.41247180964224 | erot = 3.32750587829717 | epot = -37.6246112923031 | etot = -30.8846336043637 +138000 ekin = 3.46206567288776 | erot = 3.47277237990382 | epot = -37.562116148782 | etot = -30.6272780959905 +139000 ekin = 3.46179863350053 | erot = 3.29345554522865 | epot = -37.5218039357363 | etot = -30.7665497570071 +140000 ekin = 3.57268233853842 | erot = 3.5202154657235 | epot = -37.4799882832129 | etot = -30.387090478951 +141000 ekin = 3.48030321137913 | erot = 3.69147952189496 | epot = -37.4842309048152 | etot = -30.3124481715411 +142000 ekin = 3.63349703801683 | erot = 3.72222694231707 | epot = -37.5326170636814 | etot = -30.1768930833475 +143000 ekin = 3.71391772492719 | erot = 3.32855653910457 | epot = -37.5715573506384 | etot = -30.5290830866066 +144000 ekin = 3.59876610372647 | erot = 3.57133292531736 | epot = -37.6083426167156 | etot = -30.4382435876717 +145000 ekin = 3.55129898738003 | erot = 3.38442665443505 | epot = -37.645703742064 | etot = -30.7099781002489 +146000 ekin = 3.57274630492872 | erot = 3.74306660671665 | epot = -37.6918399298831 | etot = -30.3760270182377 +147000 ekin = 3.51175180004563 | erot = 4.07506203504851 | epot = -37.7115891932223 | etot = -30.1247753581282 +148000 ekin = 3.52194530375129 | erot = 4.22438638639855 | epot = -37.7453589028593 | etot = -29.9990272127094 +149000 ekin = 3.43829227837986 | erot = 4.25032155928043 | epot = -37.7800675049656 | etot = -30.0914536673053 +150000 ekin = 3.3957375930512 | erot = 4.12519198982275 | epot = -37.7779101405858 | etot = -30.2569805577118 +151000 ekin = 3.38494817974845 | erot = 3.91154836764821 | epot = -37.7346130185547 | etot = -30.4381164711581 +152000 ekin = 3.33928233486053 | erot = 3.82420376901224 | epot = -37.6923063731278 | etot = -30.5288202692551 +153000 ekin = 3.38955645731944 | erot = 3.72251905459199 | epot = -37.6703717263952 | etot = -30.5582962144838 +154000 ekin = 3.4017017115168 | erot = 3.95270448125707 | epot = -37.6783897084388 | etot = -30.3239835156649 +155000 ekin = 3.44581188687106 | erot = 3.52528589615972 | epot = -37.7593041359923 | etot = -30.7882063529615 +156000 ekin = 3.55410349285979 | erot = 3.68359553101924 | epot = -37.8946612865555 | etot = -30.6569622626765 +157000 ekin = 3.67740663285561 | erot = 3.73708949692857 | epot = -38.0406477694046 | etot = -30.6261516396204 +158000 ekin = 3.70912292320982 | erot = 3.62418205239286 | epot = -38.1900046609469 | etot = -30.8566996853442 +159000 ekin = 3.6853282619123 | erot = 3.87298071798083 | epot = -38.2928836797072 | etot = -30.7345746998141 +160000 ekin = 3.72002440516723 | erot = 4.11592492943216 | epot = -38.3652902740973 | etot = -30.5293409394979 +161000 ekin = 3.73388863499069 | erot = 4.42836121024183 | epot = -38.4373191354183 | etot = -30.2750692901858 +162000 ekin = 4.02523829931076 | erot = 4.8680769419056 | epot = -38.4975346699525 | etot = -29.6042194287362 +163000 ekin = 4.03311015138323 | erot = 4.78291233450122 | epot = -38.5597523007635 | etot = -29.7437298148791 +164000 ekin = 4.1335004223363 | erot = 5.01454292769812 | epot = -38.5888368946085 | etot = -29.4407935445741 +165000 ekin = 4.2571846721418 | erot = 4.92225725319176 | epot = -38.5829201612759 | etot = -29.4034782359424 +166000 ekin = 4.11013815046505 | erot = 4.5380600083009 | epot = -38.5467907483033 | etot = -29.8985925895373 +167000 ekin = 4.08710467384593 | erot = 4.20997030650446 | epot = -38.4814936158366 | etot = -30.1844186354862 +168000 ekin = 4.03924000036858 | erot = 3.95993274976396 | epot = -38.3759188508994 | etot = -30.3767461007668 +169000 ekin = 3.94917218886656 | erot = 3.65240127094122 | epot = -38.2594355677076 | etot = -30.6578621078998 +170000 ekin = 3.90935554205321 | erot = 3.78797512477889 | epot = -38.1835201359157 | etot = -30.4861894690836 +171000 ekin = 3.8773250489546 | erot = 4.28652570004448 | epot = -38.1402484566641 | etot = -29.976397707665 +172000 ekin = 3.75957929171828 | erot = 4.02272820820138 | epot = -38.1557340618708 | etot = -30.3734265619512 +173000 ekin = 3.55030915229003 | erot = 4.03115995993296 | epot = -38.2480280629192 | etot = -30.6665589506962 +174000 ekin = 3.61281225750312 | erot = 4.30402685904744 | epot = -38.379508028535 | etot = -30.4626689119845 +175000 ekin = 3.56741376549371 | erot = 4.24945045724339 | epot = -38.5125929458379 | etot = -30.6957287231008 +176000 ekin = 3.69966296688439 | erot = 4.22673264606634 | epot = -38.6131459163278 | etot = -30.6867503033771 +177000 ekin = 3.7232933477479 | erot = 4.39637021744871 | epot = -38.6555013846403 | etot = -30.5358378194437 +178000 ekin = 3.7991935766677 | erot = 4.00194735045329 | epot = -38.6620582075599 | etot = -30.8609172804389 +179000 ekin = 3.78008346787859 | erot = 4.05267692212526 | epot = -38.6224110467893 | etot = -30.7896506567854 +180000 ekin = 3.84388711467645 | erot = 3.70916125532564 | epot = -38.5399848480517 | etot = -30.9869364780496 +181000 ekin = 3.78854199589317 | erot = 3.43025530256468 | epot = -38.4472679874805 | etot = -31.2284706890226 +182000 ekin = 3.65298336461982 | erot = 3.4144670384005 | epot = -38.3421256904839 | etot = -31.2746752874636 +183000 ekin = 3.57592466495272 | erot = 3.54000226366918 | epot = -38.2342661287443 | etot = -31.1183392001224 +184000 ekin = 3.59097293869161 | erot = 3.49764131752706 | epot = -38.1237685559035 | etot = -31.0351542996848 +185000 ekin = 3.59874593561892 | erot = 3.34180949424631 | epot = -38.0345613955437 | etot = -31.0940059656785 +186000 ekin = 3.55637392703387 | erot = 3.60010534755636 | epot = -37.9685691221056 | etot = -30.8120898475154 +187000 ekin = 3.30341471869181 | erot = 3.63282669533297 | epot = -37.9082034969871 | etot = -30.9719620829623 +188000 ekin = 3.25151380843728 | erot = 3.4158708150676 | epot = -37.8374520507023 | etot = -31.1700674271975 +189000 ekin = 3.09888859581603 | erot = 3.51324139411299 | epot = -37.7831379378025 | etot = -31.1710079478735 +190000 ekin = 2.9309664789049 | erot = 3.73100049541724 | epot = -37.7090579094215 | etot = -31.0470909350994 +191000 ekin = 2.7884578953631 | erot = 3.59181404756254 | epot = -37.6234731970084 | etot = -31.2432012540828 +192000 ekin = 2.68708504006426 | erot = 3.91911783313626 | epot = -37.526883385388 | etot = -30.9206805121875 +193000 ekin = 2.65091164661301 | erot = 3.82754219131902 | epot = -37.4213833049326 | etot = -30.9429294670006 +194000 ekin = 2.55372434146215 | erot = 3.81228833556049 | epot = -37.3433541779816 | etot = -30.977341500959 +195000 ekin = 2.54515296633922 | erot = 3.77157425987472 | epot = -37.2550689450336 | etot = -30.9383417188196 +196000 ekin = 2.57228739351393 | erot = 3.48448370430655 | epot = -37.1707275909677 | etot = -31.1139564931472 +197000 ekin = 2.47659034250743 | erot = 3.31788075232347 | epot = -37.1125490303323 | etot = -31.3180779355014 +198000 ekin = 2.47817611131623 | erot = 3.41593598489791 | epot = -37.0628542395745 | etot = -31.1687421433604 +199000 ekin = 2.46398696321861 | erot = 3.79330738397083 | epot = -37.0410272717131 | etot = -30.7837329245237 +200000 ekin = 2.66032750534619 | erot = 3.50045834258033 | epot = -37.0560186461538 | etot = -30.8952327982273 +201000 ekin = 2.82925423269724 | erot = 3.87280363693036 | epot = -37.1094527749141 | etot = -30.4073949052865 +202000 ekin = 2.87690134773435 | erot = 3.73724666810631 | epot = -37.1548849140444 | etot = -30.5407368982037 +203000 ekin = 3.09789929071291 | erot = 3.54687635269494 | epot = -37.1913390618662 | etot = -30.5465634184584 +204000 ekin = 3.2249783082041 | erot = 3.52082166300909 | epot = -37.2064645595876 | etot = -30.4606645883744 +205000 ekin = 3.08968228459873 | erot = 3.62768693137654 | epot = -37.2539593887052 | etot = -30.5365901727299 +206000 ekin = 3.1101415017481 | erot = 3.73856786590981 | epot = -37.3166778706669 | etot = -30.467968503009 +207000 ekin = 3.1829453735338 | erot = 4.25652712659376 | epot = -37.3463184168161 | etot = -29.9068459166886 +208000 ekin = 3.18396090757444 | erot = 4.43896014450663 | epot = -37.3566061410102 | etot = -29.7336850889291 +209000 ekin = 3.31348354672045 | erot = 3.97662877739679 | epot = -37.3764215045056 | etot = -30.0863091803884 +210000 ekin = 3.17486958285119 | erot = 3.68714944924489 | epot = -37.3622513109274 | etot = -30.5002322788313 +211000 ekin = 3.2477738173839 | erot = 3.39112189744197 | epot = -37.3847088569504 | etot = -30.7458131421245 +212000 ekin = 3.12182354729226 | erot = 3.15133571404853 | epot = -37.4262282165348 | etot = -31.153068955194 +213000 ekin = 3.1232309019731 | erot = 3.03298058440268 | epot = -37.4993866522035 | etot = -31.3431751658277 +214000 ekin = 3.02782055391866 | erot = 3.5189307426383 | epot = -37.618739888869 | etot = -31.071988592312 +215000 ekin = 3.08902625374254 | erot = 3.62054952513122 | epot = -37.8003692924875 | etot = -31.0907935136138 +216000 ekin = 3.0402918166672 | erot = 4.36545701920737 | epot = -38.0086846511918 | etot = -30.6029358153172 +217000 ekin = 3.11869416684308 | erot = 4.23835788568589 | epot = -38.1755180741878 | etot = -30.8184660216589 +218000 ekin = 3.12136726795473 | erot = 3.99627368131625 | epot = -38.3382201370155 | etot = -31.2205791877445 +219000 ekin = 3.2474996523994 | erot = 4.03289859762084 | epot = -38.4910930976405 | etot = -31.2106948476203 +220000 ekin = 3.1973165065664 | erot = 4.16726840142166 | epot = -38.6410163306451 | etot = -31.276431422657 +221000 ekin = 3.14591003185424 | erot = 4.4764367328117 | epot = -38.780722121156 | etot = -31.15837535649 +222000 ekin = 3.06194834255767 | erot = 4.40957176775797 | epot = -38.8960295960944 | etot = -31.4245094857787 +223000 ekin = 3.09392792198335 | erot = 4.36929377800867 | epot = -38.9696160320109 | etot = -31.5063943320188 +224000 ekin = 3.18434099924865 | erot = 4.674141260581 | epot = -39.0019773177328 | etot = -31.1434950579031 +225000 ekin = 3.26887097312573 | erot = 4.32849031089069 | epot = -39.0446790784002 | etot = -31.4473177943838 +226000 ekin = 3.21195731331512 | erot = 5.11387401999741 | epot = -39.0947841174991 | etot = -30.7689527841866 +227000 ekin = 3.12036258026498 | erot = 5.06347912205044 | epot = -39.0762383614625 | etot = -30.8923966591471 +228000 ekin = 3.09996729726213 | erot = 5.29564700287486 | epot = -39.0208988713251 | etot = -30.6252845711881 +229000 ekin = 3.03897933795902 | erot = 5.24780237112332 | epot = -38.9575212211327 | etot = -30.6707395120503 +230000 ekin = 3.00051887289146 | erot = 4.62162674048183 | epot = -38.9098464143818 | etot = -31.2877008010086 +231000 ekin = 2.91912781370872 | erot = 4.16321547565937 | epot = -38.8503568044396 | etot = -31.7680135150715 +232000 ekin = 2.80548407611275 | erot = 4.26963451717891 | epot = -38.7971045932123 | etot = -31.7219859999206 +233000 ekin = 2.921352071703 | erot = 4.30663886521625 | epot = -38.7943069633021 | etot = -31.5663160263829 +234000 ekin = 2.8987567571007 | erot = 4.15218445741161 | epot = -38.7953536145697 | etot = -31.7444124000574 +235000 ekin = 2.99243729544443 | erot = 3.66858116296993 | epot = -38.7881689836612 | etot = -32.1271505252468 +236000 ekin = 3.05722012426337 | erot = 3.77007572255967 | epot = -38.8307946718328 | etot = -32.0034988250098 +237000 ekin = 2.93797686036748 | erot = 4.00589644921927 | epot = -38.929946515337 | etot = -31.9860732057502 +238000 ekin = 2.9414435200925 | erot = 3.88111097233617 | epot = -39.0498657472631 | etot = -32.2273112548344 +239000 ekin = 3.10382951223872 | erot = 3.96380163382871 | epot = -39.1526703213401 | etot = -32.0850391752727 +240000 ekin = 3.05998182778604 | erot = 4.32395093282883 | epot = -39.2052189603879 | etot = -31.821286199773 +241000 ekin = 3.07091800265519 | erot = 4.10063821004074 | epot = -39.2356744872187 | etot = -32.0641182745228 +242000 ekin = 2.97211136503677 | erot = 4.19271702506013 | epot = -39.2591861941867 | etot = -32.0943578040898 +243000 ekin = 2.88784895332253 | erot = 4.01063377556442 | epot = -39.2721844581366 | etot = -32.3737017292496 +244000 ekin = 2.72034159299267 | erot = 3.9497078953668 | epot = -39.2969463203695 | etot = -32.62689683201 +245000 ekin = 2.73288139378783 | erot = 4.29552525608627 | epot = -39.3467303394195 | etot = -32.3183236895454 +246000 ekin = 2.68282749729218 | erot = 4.43958709181175 | epot = -39.4036850899301 | etot = -32.2812705008262 +247000 ekin = 2.73156079717717 | erot = 4.29997633507683 | epot = -39.4831744493476 | etot = -32.4516373170936 +248000 ekin = 2.71615239962776 | erot = 4.48384110145867 | epot = -39.5625690361122 | etot = -32.3625755350257 +249000 ekin = 2.72571373834881 | erot = 4.5335019483569 | epot = -39.6161562336935 | etot = -32.3569405469878 +250000 ekin = 2.67302825179683 | erot = 5.17929377782009 | epot = -39.6758534551748 | etot = -31.8235314255579 +251000 ekin = 2.6507365898703 | erot = 5.39364408144172 | epot = -39.7013652486056 | etot = -31.6569845772935 +252000 ekin = 2.81604561937354 | erot = 5.50799647083842 | epot = -39.6939189845586 | etot = -31.3698768943466 +253000 ekin = 2.83629985586585 | erot = 4.91166111825379 | epot = -39.6825773475315 | etot = -31.9346163734119 +254000 ekin = 2.79908189634044 | erot = 4.88281944777383 | epot = -39.6620010988144 | etot = -31.9800997547001 +255000 ekin = 2.84238496514409 | erot = 4.79166487708097 | epot = -39.6680683880925 | etot = -32.0340185458674 +256000 ekin = 2.82611571908347 | erot = 4.38756969310712 | epot = -39.7220228798985 | etot = -32.5083374677079 +257000 ekin = 2.78077325096871 | erot = 4.5642639453855 | epot = -39.7657957602323 | etot = -32.420758563878 +258000 ekin = 2.84466353932841 | erot = 4.94939241805645 | epot = -39.7743058264474 | etot = -31.9802498690625 +259000 ekin = 2.82994372921754 | erot = 4.84156348043289 | epot = -39.7845084321782 | etot = -32.1130012225278 +260000 ekin = 2.84769599243485 | erot = 4.63369709433921 | epot = -39.8060470464454 | etot = -32.3246539596713 +261000 ekin = 2.87237157835352 | erot = 4.51865061212279 | epot = -39.7979847736537 | etot = -32.4069625831774 +262000 ekin = 2.96750612225965 | erot = 4.57561390426948 | epot = -39.7782660470083 | etot = -32.2351460204792 +263000 ekin = 2.9928936584238 | erot = 4.20953311292943 | epot = -39.7453211677642 | etot = -32.542894396411 +264000 ekin = 3.02610258005868 | erot = 4.41804994162532 | epot = -39.7005266944526 | etot = -32.2563741727686 +265000 ekin = 3.02210011112739 | erot = 4.29011549844082 | epot = -39.6578667285885 | etot = -32.3456511190202 +266000 ekin = 2.9552602997359 | erot = 3.9722013360736 | epot = -39.586314373395 | etot = -32.6588527375855 +267000 ekin = 2.96306286479368 | erot = 4.39982365552042 | epot = -39.5117362736935 | etot = -32.1488497533794 +268000 ekin = 2.98837918599768 | erot = 4.59043107838106 | epot = -39.4346030266013 | etot = -31.8557927622225 +269000 ekin = 2.92733730866694 | erot = 4.81492520489307 | epot = -39.3017884762547 | etot = -31.5595259626947 +270000 ekin = 2.90335610024247 | erot = 4.98515255872076 | epot = -39.1437745457484 | etot = -31.2552658867851 +271000 ekin = 2.87611923369216 | erot = 5.02631285080427 | epot = -38.9919498909516 | etot = -31.0895178064552 +272000 ekin = 2.8777026077458 | erot = 4.83651556609768 | epot = -38.8408093950138 | etot = -31.1265912211703 +273000 ekin = 2.77329089721161 | erot = 4.69693225863749 | epot = -38.6610493537941 | etot = -31.190826197945 +274000 ekin = 2.68625637002646 | erot = 4.51669986790578 | epot = -38.450972898294 | etot = -31.2480166603618 +275000 ekin = 2.6033032445429 | erot = 4.20171703621303 | epot = -38.2182499356279 | etot = -31.413229654872 +276000 ekin = 2.57183076311405 | erot = 3.79152446287658 | epot = -38.0174336495132 | etot = -31.6540784235226 +277000 ekin = 2.49975386368552 | erot = 3.59614150828643 | epot = -37.8474968832234 | etot = -31.7516015112514 +278000 ekin = 2.46398069339692 | erot = 3.65098267442651 | epot = -37.6582057642292 | etot = -31.5432423964058 +279000 ekin = 2.48339824565301 | erot = 3.67548575635043 | epot = -37.5048702413578 | etot = -31.3459862393543 +280000 ekin = 2.53376634761115 | erot = 3.55656380463993 | epot = -37.3937621487775 | etot = -31.3034319965264 +281000 ekin = 2.67002406168555 | erot = 3.81689537677439 | epot = -37.3207483356567 | etot = -30.8338288971967 +282000 ekin = 2.63534042744469 | erot = 3.62617225051201 | epot = -37.2561498174831 | etot = -30.9946371395264 +283000 ekin = 2.6220496059321 | erot = 3.60063437351299 | epot = -37.1865464899412 | etot = -30.9638625104961 +284000 ekin = 2.67681575008794 | erot = 3.61566503901023 | epot = -37.1459845078296 | etot = -30.8535037187314 +285000 ekin = 2.71360352201128 | erot = 3.48822466196441 | epot = -37.1436040722677 | etot = -30.941775888292 +286000 ekin = 2.72409949367879 | erot = 3.69046973300079 | epot = -37.1515114688671 | etot = -30.7369422421875 +287000 ekin = 2.78141221541732 | erot = 3.56169254019539 | epot = -37.1836412585713 | etot = -30.8405365029586 +288000 ekin = 2.93111949257226 | erot = 3.8525227571685 | epot = -37.2722312757955 | etot = -30.4885890260548 +289000 ekin = 3.22039073654125 | erot = 3.65796134125549 | epot = -37.4105935842029 | etot = -30.5322415064062 +290000 ekin = 3.45543672952192 | erot = 3.63587074171854 | epot = -37.5601919395408 | etot = -30.4688844683004 +291000 ekin = 3.52760878967926 | erot = 4.20430698093698 | epot = -37.7322836777775 | etot = -30.0003679071612 +292000 ekin = 3.68972381818942 | erot = 4.12076553978665 | epot = -37.9100323199299 | etot = -30.0995429619539 +293000 ekin = 3.83177225674892 | erot = 4.37726484522697 | epot = -38.0821109906697 | etot = -29.8730738886939 +294000 ekin = 4.06640459910211 | erot = 3.74462680595297 | epot = -38.1926156973085 | etot = -30.3815842922535 +295000 ekin = 4.21784736111078 | erot = 3.82616484716752 | epot = -38.2890286287625 | etot = -30.2450164204842 +296000 ekin = 4.26440738773668 | erot = 3.95694734709923 | epot = -38.3824567525616 | etot = -30.1611020177257 +297000 ekin = 4.04618321058719 | erot = 4.11344152769709 | epot = -38.4823151027027 | etot = -30.3226903644185 +298000 ekin = 4.04534420229663 | erot = 4.08413503201891 | epot = -38.5648464298591 | etot = -30.4353671955436 +299000 ekin = 4.0589099673587 | erot = 4.75454163668515 | epot = -38.639463237644 | etot = -29.8260116336001 +300000 ekin = 4.06355522455796 | erot = 4.46292256841625 | epot = -38.7062117520832 | etot = -30.179733959109 +301000 ekin = 4.01853385887688 | erot = 4.67242188374982 | epot = -38.7555551980343 | etot = -30.0645994554076 +302000 ekin = 3.97170308302913 | erot = 4.62245717998414 | epot = -38.7884989680142 | etot = -30.194338705001 +303000 ekin = 4.00670279913523 | erot = 4.89772983741929 | epot = -38.799236313657 | etot = -29.8948036771024 +304000 ekin = 3.81374525151692 | erot = 4.6538936598735 | epot = -38.8327396351166 | etot = -30.3651007237262 +305000 ekin = 3.70792918499072 | erot = 4.53646691129901 | epot = -38.8671341843092 | etot = -30.6227380880195 +306000 ekin = 3.58519135856873 | erot = 4.40317156262038 | epot = -38.8961174826077 | etot = -30.9077545614186 +307000 ekin = 3.52830601019332 | erot = 4.12955816022909 | epot = -38.9381266871201 | etot = -31.2802625166977 +308000 ekin = 3.37444573697916 | erot = 3.65266283146942 | epot = -38.9820449321945 | etot = -31.9549363637459 +309000 ekin = 3.29877896595905 | erot = 4.06788139443827 | epot = -39.0365696198577 | etot = -31.6699092594604 +310000 ekin = 3.27216182566108 | erot = 3.86752279813189 | epot = -39.0649343092171 | etot = -31.9252496854241 +311000 ekin = 3.26050147382307 | erot = 3.90928978323579 | epot = -39.0580520931933 | etot = -31.8882608361345 +312000 ekin = 3.1848300908952 | erot = 3.90959546619215 | epot = -39.0257212693578 | etot = -31.9312957122705 +313000 ekin = 3.09609326591794 | erot = 3.75025646421268 | epot = -38.9535227577836 | etot = -32.107173027653 +314000 ekin = 2.95184537018541 | erot = 4.07381717812352 | epot = -38.8888909934781 | etot = -31.8632284451692 +315000 ekin = 2.92238623527564 | erot = 3.96815066682756 | epot = -38.8370494801766 | etot = -31.9465125780734 +316000 ekin = 2.71301507861594 | erot = 3.8080797893295 | epot = -38.7998345743978 | etot = -32.2787397064523 +317000 ekin = 2.71357150367643 | erot = 4.15190966526588 | epot = -38.7626719044114 | etot = -31.8971907354691 +318000 ekin = 2.62158267835355 | erot = 4.27134701113463 | epot = -38.7271070788674 | etot = -31.8341773893792 +319000 ekin = 2.55366548062856 | erot = 4.41350408683224 | epot = -38.7297464727615 | etot = -31.7625769053007 +320000 ekin = 2.4339724053854 | erot = 4.29070167476865 | epot = -38.7203908826319 | etot = -31.9957168024778 +321000 ekin = 2.40916961938935 | erot = 4.08120981437149 | epot = -38.7041016741434 | etot = -32.2137222403825 +322000 ekin = 2.40921951438688 | erot = 3.84656254092896 | epot = -38.6896664254557 | etot = -32.4338843701398 +323000 ekin = 2.47763175846145 | erot = 3.74024157191546 | epot = -38.6582034756257 | etot = -32.4403301452488 +324000 ekin = 2.50557286685252 | erot = 3.62726015904503 | epot = -38.6277589097221 | etot = -32.4949258838246 +325000 ekin = 2.46128003790462 | erot = 3.30955838055067 | epot = -38.61822105265 | etot = -32.8473826341947 +326000 ekin = 2.50360422224121 | erot = 3.11309077075955 | epot = -38.6155228491476 | etot = -32.9988278561469 +327000 ekin = 2.58559564340003 | erot = 3.03172964208493 | epot = -38.6235874334491 | etot = -33.0062621479641 +328000 ekin = 2.74984266079838 | erot = 3.02808338407911 | epot = -38.6550386035093 | etot = -32.8771125586319 +329000 ekin = 2.91966436364505 | erot = 2.9714434817756 | epot = -38.682045485323 | etot = -32.7909376399024 +330000 ekin = 3.01494295487819 | erot = 3.4413838499053 | epot = -38.7383158304585 | etot = -32.281989025675 +331000 ekin = 3.02442201542022 | erot = 3.78657407910222 | epot = -38.7939596216319 | etot = -31.9829635271095 +332000 ekin = 3.04445691127431 | erot = 3.82788901953126 | epot = -38.8517978078765 | etot = -31.9794518770709 +333000 ekin = 3.03465557138393 | erot = 3.68623317701479 | epot = -38.9019287356725 | etot = -32.1810399872737 +334000 ekin = 2.9809147586341 | erot = 3.87909097065051 | epot = -38.9429458678103 | etot = -32.0829401385257 +335000 ekin = 3.18730692360922 | erot = 3.92298153235814 | epot = -38.9915367606723 | etot = -31.8812483047049 +336000 ekin = 3.28082580011875 | erot = 4.25501923477967 | epot = -39.038294903881 | etot = -31.5024498689825 +337000 ekin = 3.33075954016491 | erot = 4.58632261209059 | epot = -39.0662594017921 | etot = -31.1491772495366 +338000 ekin = 3.31328438683341 | erot = 4.17966745642972 | epot = -39.0415239975115 | etot = -31.5485721542484 +339000 ekin = 3.33917527804132 | erot = 4.28130062815465 | epot = -38.9842917012714 | etot = -31.3638157950754 +340000 ekin = 3.33492148280264 | erot = 4.35651035139105 | epot = -38.8943885223068 | etot = -31.2029566881131 +341000 ekin = 3.3461417209637 | erot = 4.05115720989158 | epot = -38.7823758155587 | etot = -31.3850768847035 +342000 ekin = 3.34251507796689 | erot = 4.42814474655732 | epot = -38.6331517957714 | etot = -30.8624919712472 +343000 ekin = 3.20631341754623 | erot = 3.78967989344565 | epot = -38.4960486393224 | etot = -31.5000553283305 +344000 ekin = 3.07148244251166 | erot = 3.87583965670226 | epot = -38.3948328820768 | etot = -31.4475107828629 +345000 ekin = 3.09789874291718 | erot = 3.9946056524089 | epot = -38.3201974875894 | etot = -31.2276930922633 +346000 ekin = 3.0250008126834 | erot = 3.91508207831934 | epot = -38.2750630613601 | etot = -31.3349801703574 +347000 ekin = 2.94406849477781 | erot = 3.86229670162422 | epot = -38.2289722622904 | etot = -31.4226070658884 +348000 ekin = 2.95641250006446 | erot = 3.72625853383758 | epot = -38.1919210104045 | etot = -31.5092499765025 +349000 ekin = 3.03918076184492 | erot = 3.94202050743572 | epot = -38.1810668298085 | etot = -31.1998655605279 +350000 ekin = 3.09062612520409 | erot = 3.91215331884796 | epot = -38.2023245264387 | etot = -31.1995450823866 +351000 ekin = 3.13831719496483 | erot = 3.99916602553205 | epot = -38.2111529945909 | etot = -31.073669774094 +352000 ekin = 3.10196313130359 | erot = 3.92254342354132 | epot = -38.2543166357449 | etot = -31.2298100809 +353000 ekin = 3.17266611312447 | erot = 3.8947350963975 | epot = -38.3205511283306 | etot = -31.2531499188087 +354000 ekin = 3.20288707130899 | erot = 4.38957454856388 | epot = -38.3888699269269 | etot = -30.7964083070541 +355000 ekin = 3.15965957595978 | erot = 4.27393537405648 | epot = -38.4369161779509 | etot = -31.0033212279347 +356000 ekin = 3.01967844026133 | erot = 4.46559381130412 | epot = -38.4622452099032 | etot = -30.9769729583378 +357000 ekin = 2.97836465744991 | erot = 4.24123654484996 | epot = -38.4340474220208 | etot = -31.214446219721 +358000 ekin = 2.90298621775697 | erot = 4.00214290087714 | epot = -38.3669225243922 | etot = -31.4617934057581 +359000 ekin = 2.89703951576617 | erot = 3.75540528896971 | epot = -38.2596281019021 | etot = -31.6071832971662 +360000 ekin = 2.8951746897939 | erot = 3.69844688179068 | epot = -38.1408983158929 | etot = -31.5472767443083 +361000 ekin = 2.80138616808281 | erot = 3.38323529451493 | epot = -38.0246589917389 | etot = -31.8400375291412 +362000 ekin = 2.77162168417597 | erot = 2.91331523066534 | epot = -37.9398868290147 | etot = -32.2549499141734 +363000 ekin = 2.78539815378419 | erot = 2.68460040337592 | epot = -37.8665635409936 | etot = -32.3965649838335 +364000 ekin = 2.68067812192279 | erot = 2.78677391239245 | epot = -37.7617899033782 | etot = -32.2943378690629 +365000 ekin = 2.54070043685867 | erot = 2.83653994835764 | epot = -37.6554311404473 | etot = -32.278190755231 +366000 ekin = 2.41606481092133 | erot = 2.86609766611194 | epot = -37.5516282283376 | etot = -32.2694657513043 +367000 ekin = 2.46811866465482 | erot = 3.34221140329001 | epot = -37.4475028758825 | etot = -31.6371728079377 +368000 ekin = 2.42926223365496 | erot = 3.33046663396731 | epot = -37.3674460967944 | etot = -31.6077172291721 +369000 ekin = 2.43816169312797 | erot = 3.26459431026922 | epot = -37.3019788371043 | etot = -31.5992228337071 +370000 ekin = 2.46038177337534 | erot = 3.10066469966258 | epot = -37.2626057339964 | etot = -31.7015592609585 +371000 ekin = 2.4406243852624 | erot = 2.87778487491552 | epot = -37.2539180634396 | etot = -31.9355088032617 +372000 ekin = 2.41196438326736 | erot = 3.07515188922142 | epot = -37.3089635753533 | etot = -31.8218473028645 +373000 ekin = 2.48050565170792 | erot = 3.18196875652289 | epot = -37.4397878357734 | etot = -31.7773134275426 +374000 ekin = 2.6353068806194 | erot = 3.59156982435214 | epot = -37.5884648424034 | etot = -31.3615881374319 +375000 ekin = 2.68283894448276 | erot = 3.32451084068228 | epot = -37.7715422578283 | etot = -31.7641924726633 +376000 ekin = 2.79488034579927 | erot = 3.22988532668866 | epot = -38.000903910215 | etot = -31.976138237727 +377000 ekin = 2.97793932778653 | erot = 3.14879447385383 | epot = -38.2360750185569 | etot = -32.1093412169166 +378000 ekin = 3.04959845592839 | erot = 3.49481966296078 | epot = -38.5013695235685 | etot = -31.9569514046793 +379000 ekin = 3.1910641072712 | erot = 3.36561045250094 | epot = -38.7688607813369 | etot = -32.2121862215648 +380000 ekin = 3.25183572215737 | erot = 3.58875776192786 | epot = -39.0288452181145 | etot = -32.1882517340293 +381000 ekin = 3.33794215221605 | erot = 3.6933917756671 | epot = -39.3017064605084 | etot = -32.2703725326252 +382000 ekin = 3.49270190624151 | erot = 3.86829998834037 | epot = -39.5268729273467 | etot = -32.1658710327648 +383000 ekin = 3.55662169084786 | erot = 3.53333329088014 | epot = -39.7267791075158 | etot = -32.6368241257878 +384000 ekin = 3.69351012028553 | erot = 3.28268730044342 | epot = -39.878987472358 | etot = -32.9027900516291 +385000 ekin = 3.6873370603751 | erot = 3.68055641648018 | epot = -39.9998839253488 | etot = -32.6319904484935 +386000 ekin = 3.71694831249288 | erot = 3.79434784508072 | epot = -40.0869801892987 | etot = -32.5756840317251 +387000 ekin = 3.76861509268675 | erot = 3.88558369375098 | epot = -40.1715737743674 | etot = -32.5173749879297 +388000 ekin = 3.83017606883369 | erot = 4.20859412334364 | epot = -40.2007323597246 | etot = -32.1619621675473 +389000 ekin = 3.86768485031755 | erot = 3.99003783907115 | epot = -40.1899129305041 | etot = -32.3321902411154 +390000 ekin = 3.97485559059836 | erot = 3.73907035926323 | epot = -40.1534652302145 | etot = -32.4395392803529 +391000 ekin = 3.99255423920733 | erot = 3.4598541410162 | epot = -40.0955220791988 | etot = -32.6431136989752 +392000 ekin = 4.01983776245659 | erot = 3.68425742647522 | epot = -39.9999647918603 | etot = -32.2958696029285 +393000 ekin = 4.02356764424238 | erot = 3.83787437414739 | epot = -39.8549016020689 | etot = -31.9934595836791 +394000 ekin = 3.93980876114311 | erot = 3.99211744164141 | epot = -39.7011477670265 | etot = -31.769221564242 +395000 ekin = 4.11174368478708 | erot = 3.75033473410268 | epot = -39.5451859148434 | etot = -31.6831074959536 +396000 ekin = 4.20376876107151 | erot = 3.67040632781378 | epot = -39.3948809980869 | etot = -31.5207059092016 +397000 ekin = 4.1363357284298 | erot = 3.65151581957621 | epot = -39.2564297317577 | etot = -31.4685781837517 +398000 ekin = 4.13905245601608 | erot = 3.71620600673377 | epot = -39.093596770216 | etot = -31.2383383074661 +399000 ekin = 4.10332411545508 | erot = 3.71374971681594 | epot = -38.9205234935041 | etot = -31.1034496612331 +400000 ekin = 4.0676601690846 | erot = 3.4213950465438 | epot = -38.7497473150008 | etot = -31.2606920993724 +401000 ekin = 3.9728416411198 | erot = 3.81120481171758 | epot = -38.6001977504162 | etot = -30.8161512975788 +402000 ekin = 3.90587383547448 | erot = 3.5341882621858 | epot = -38.4681757167875 | etot = -31.0281136191273 +403000 ekin = 3.91259869514543 | erot = 3.637386391841 | epot = -38.3230308363683 | etot = -30.7730457493819 +404000 ekin = 3.79936006877817 | erot = 3.32641249272551 | epot = -38.2009092385688 | etot = -31.0751366770651 +405000 ekin = 3.82517596801147 | erot = 3.13064904024263 | epot = -38.1553776059003 | etot = -31.1995525976462 +406000 ekin = 3.73725599382596 | erot = 3.08306268157758 | epot = -38.1316917306566 | etot = -31.3113730552531 +407000 ekin = 3.72651775045891 | erot = 3.09861818078628 | epot = -38.1634910279952 | etot = -31.33835509675 +408000 ekin = 3.79931976439455 | erot = 3.25718386016379 | epot = -38.2217683212397 | etot = -31.1652646966813 +409000 ekin = 3.95093187918723 | erot = 3.43950409776017 | epot = -38.2689453197332 | etot = -30.8785093427858 +410000 ekin = 4.07121708138893 | erot = 3.83760071106065 | epot = -38.3189798432044 | etot = -30.4101620507548 +411000 ekin = 4.2330797855817 | erot = 3.98162063698068 | epot = -38.3721329673505 | etot = -30.1574325447882 +412000 ekin = 4.24117080814308 | erot = 3.9973719347696 | epot = -38.4124767699444 | etot = -30.1739340270317 +413000 ekin = 4.23580670923557 | erot = 3.81064398502802 | epot = -38.4212920990953 | etot = -30.3748414048317 +414000 ekin = 4.27445938143094 | erot = 3.98124541320507 | epot = -38.4106571527343 | etot = -30.1549523580983 +415000 ekin = 4.388994790051 | erot = 3.80279226112407 | epot = -38.3596783722966 | etot = -30.1678913211216 +416000 ekin = 4.45628965411069 | erot = 3.63102956113301 | epot = -38.3042311126169 | etot = -30.2169118973732 +417000 ekin = 4.49028461121071 | erot = 3.62754419666011 | epot = -38.2583198089302 | etot = -30.1404910010594 +418000 ekin = 4.45936601962006 | erot = 3.71144506663867 | epot = -38.1813464675299 | etot = -30.0105353812712 +419000 ekin = 4.38379837521009 | erot = 3.33513327030929 | epot = -38.0724868069421 | etot = -30.3535551614227 +420000 ekin = 4.283111933024 | erot = 3.09826419668627 | epot = -37.9370678690099 | etot = -30.5556917392996 +421000 ekin = 4.15248097510599 | erot = 3.56237827808249 | epot = -37.7709210423884 | etot = -30.0560617891999 +422000 ekin = 3.95490687211586 | erot = 3.47480957997355 | epot = -37.5854884820711 | etot = -30.1557720299817 +423000 ekin = 3.91714305790352 | erot = 3.48476286323411 | epot = -37.3949936437695 | etot = -29.9930877226319 +424000 ekin = 3.84213202460282 | erot = 3.52777059768047 | epot = -37.2158434462619 | etot = -29.8459408239786 +425000 ekin = 3.71924289661379 | erot = 3.3366360966062 | epot = -37.0722526001231 | etot = -30.0163736069031 +426000 ekin = 3.64441997260638 | erot = 3.3622793544102 | epot = -36.9667678357552 | etot = -29.9600685087386 +427000 ekin = 3.75655721345773 | erot = 3.37897054079372 | epot = -36.8611280898054 | etot = -29.725600335554 +428000 ekin = 3.74409443646511 | erot = 3.17732872354239 | epot = -36.742715037602 | etot = -29.8212918775945 +429000 ekin = 3.66329028317848 | erot = 2.78764787478689 | epot = -36.6486255145436 | etot = -30.1976873565782 +430000 ekin = 3.62135290496431 | erot = 2.67337975160585 | epot = -36.5606041515419 | etot = -30.2658714949718 +431000 ekin = 3.61616361793039 | erot = 2.69754710014207 | epot = -36.506732939117 | etot = -30.1930222210445 +432000 ekin = 3.49552617760814 | erot = 3.08491352170466 | epot = -36.485170074763 | etot = -29.9047303754502 +433000 ekin = 3.58020816083934 | erot = 2.88002256286323 | epot = -36.5217696117553 | etot = -30.0615388880528 +434000 ekin = 3.59867849318961 | erot = 3.08407973313556 | epot = -36.6202495320039 | etot = -29.9374913056787 +435000 ekin = 3.67331527289028 | erot = 3.42657552434431 | epot = -36.7488916307825 | etot = -29.6490008335479 +436000 ekin = 3.82088042289265 | erot = 3.6544744236991 | epot = -36.9085622220518 | etot = -29.4332073754601 +437000 ekin = 3.8686942167376 | erot = 3.9547028707988 | epot = -37.0720316005958 | etot = -29.2486345130594 +438000 ekin = 4.11090595842079 | erot = 3.77540801446856 | epot = -37.2088542252226 | etot = -29.3225402523332 +439000 ekin = 4.12926159073598 | erot = 4.06917140325898 | epot = -37.3517590512211 | etot = -29.1533260572261 +440000 ekin = 4.09029177261519 | erot = 4.1498129956529 | epot = -37.4912988817269 | etot = -29.2511941134589 +441000 ekin = 4.14485979348676 | erot = 4.37283240826401 | epot = -37.6181493098546 | etot = -29.1004571081038 +442000 ekin = 4.12304009572835 | erot = 4.39045893698218 | epot = -37.7155315750663 | etot = -29.2020325423558 +443000 ekin = 4.23471751438722 | erot = 4.14989601608929 | epot = -37.768614271265 | etot = -29.3840007407884 +444000 ekin = 4.35772646838213 | erot = 4.52232474512896 | epot = -37.7816885908051 | etot = -28.901637377294 +445000 ekin = 4.39118784053251 | erot = 4.66570824296103 | epot = -37.7439950146597 | etot = -28.6870989311661 +446000 ekin = 4.3967592176502 | erot = 4.46936063153373 | epot = -37.6960851354907 | etot = -28.8299652863068 +447000 ekin = 4.35336664890431 | erot = 4.44173113672768 | epot = -37.6140263912413 | etot = -28.8189286056093 +448000 ekin = 4.28498441172967 | erot = 4.19781838322426 | epot = -37.5090341348628 | etot = -29.0262313399088 +449000 ekin = 4.31763982219639 | erot = 4.52832551746767 | epot = -37.408401745433 | etot = -28.562436405769 +450000 ekin = 4.34138928411246 | erot = 4.4425856403743 | epot = -37.3062489259439 | etot = -28.5222740014571 +451000 ekin = 4.30985185878589 | erot = 4.23825662962939 | epot = -37.1459619150062 | etot = -28.5978534265909 +452000 ekin = 4.32592045036082 | erot = 3.86602766630272 | epot = -36.9847035634509 | etot = -28.7927554467874 +453000 ekin = 4.32845268851047 | erot = 3.54171363095611 | epot = -36.8340779762826 | etot = -28.963911656816 +454000 ekin = 4.31011457813686 | erot = 3.79537837348586 | epot = -36.7199830616561 | etot = -28.6144901100334 +455000 ekin = 4.29550433639196 | erot = 3.85241036204662 | epot = -36.6489739160373 | etot = -28.5010592175987 +456000 ekin = 4.37032742709179 | erot = 4.00721124204766 | epot = -36.6190063800959 | etot = -28.2414677109564 +457000 ekin = 4.3642647028677 | erot = 3.8563715204494 | epot = -36.5969553476855 | etot = -28.3763191243684 +458000 ekin = 4.32567014378598 | erot = 3.50123530464571 | epot = -36.5630453883139 | etot = -28.7361399398822 +459000 ekin = 4.38933815738648 | erot = 3.57401843708542 | epot = -36.5693343587045 | etot = -28.6059777642326 +460000 ekin = 4.31317855607471 | erot = 4.09613513000604 | epot = -36.622903135654 | etot = -28.2135894495732 +461000 ekin = 4.31811012640158 | erot = 4.38273826542212 | epot = -36.7024780237704 | etot = -28.0016296319467 +462000 ekin = 4.3366863876999 | erot = 4.51374491218818 | epot = -36.8227361919452 | etot = -27.9723048920571 +463000 ekin = 4.27564269849647 | erot = 4.86202296781308 | epot = -36.9415310835087 | etot = -27.8038654171991 +464000 ekin = 4.2570485657353 | erot = 4.74085846897254 | epot = -37.0390079052473 | etot = -28.0411008705395 +465000 ekin = 4.27536374407081 | erot = 4.49932366093901 | epot = -37.1090432428535 | etot = -28.3343558378437 +466000 ekin = 4.30607368146059 | erot = 4.23786653917903 | epot = -37.1491605127939 | etot = -28.6052202921542 +467000 ekin = 4.24919786200451 | erot = 4.12771930877703 | epot = -37.1714598423966 | etot = -28.7945426716151 +468000 ekin = 4.39683218085583 | erot = 3.85228521386554 | epot = -37.2088712844975 | etot = -28.9597538897762 +469000 ekin = 4.64124419278975 | erot = 3.80754439193715 | epot = -37.2767302220321 | etot = -28.8279416373053 +470000 ekin = 4.66178408905666 | erot = 3.92065938428506 | epot = -37.3876740781877 | etot = -28.805230604846 +471000 ekin = 4.75392904131979 | erot = 4.24739494727089 | epot = -37.5007122646076 | etot = -28.499388276017 +472000 ekin = 4.78287126449286 | erot = 4.29738258008787 | epot = -37.5977046601012 | etot = -28.5174508155204 +473000 ekin = 4.83746609770177 | erot = 4.38666527032479 | epot = -37.6671790710827 | etot = -28.4430477030562 +474000 ekin = 4.79054197671375 | erot = 4.34169424272135 | epot = -37.6856820094294 | etot = -28.5534457899944 +475000 ekin = 4.83235787688145 | erot = 4.2178840657501 | epot = -37.6508263787863 | etot = -28.6005844361548 +476000 ekin = 4.77650421806816 | erot = 4.23519664592594 | epot = -37.5559363402038 | etot = -28.5442354762097 +477000 ekin = 4.70149228687156 | erot = 3.9495520600404 | epot = -37.4316333722385 | etot = -28.7805890253266 +478000 ekin = 4.6582861234462 | erot = 3.52306589214545 | epot = -37.3056353897914 | etot = -29.1242833741998 +479000 ekin = 4.49034904671764 | erot = 3.69691237093671 | epot = -37.1645007343035 | etot = -28.9772393166492 +480000 ekin = 4.42035953830882 | erot = 3.62614880736061 | epot = -36.985533653495 | etot = -28.9390253078256 +481000 ekin = 4.29236052675561 | erot = 3.46283113670748 | epot = -36.7788376766182 | etot = -29.0236460131551 +482000 ekin = 4.24695006747712 | erot = 3.64617122659712 | epot = -36.5783264764334 | etot = -28.6852051823592 +483000 ekin = 4.27724439911408 | erot = 3.65906944039053 | epot = -36.4031794376631 | etot = -28.4668655981585 +484000 ekin = 4.2785974211618 | erot = 3.80998418987602 | epot = -36.2601336102697 | etot = -28.1715519992319 +485000 ekin = 4.2129183719994 | erot = 3.84278230442229 | epot = -36.1415033158633 | etot = -28.0858026394416 +486000 ekin = 3.98392526407069 | erot = 3.69687119417301 | epot = -36.0420007851878 | etot = -28.3612043269441 +487000 ekin = 3.87685523954233 | erot = 3.52087214489101 | epot = -35.979017993688 | etot = -28.5812906092547 +488000 ekin = 3.74675884240033 | erot = 3.80072807053011 | epot = -35.9652058586036 | etot = -28.4177189456731 +489000 ekin = 3.61099051841836 | erot = 4.09702697313296 | epot = -35.988768679933 | etot = -28.2807511883817 +490000 ekin = 3.72073699277812 | erot = 3.89157882585036 | epot = -36.0103724524786 | etot = -28.3980566338501 +491000 ekin = 3.72740917275109 | erot = 4.01795497893011 | epot = -36.0292354570355 | etot = -28.2838713053543 +492000 ekin = 3.67547789628851 | erot = 3.85969822517323 | epot = -36.0430681478951 | etot = -28.5078920264333 +493000 ekin = 3.65198421841216 | erot = 3.75518718738367 | epot = -36.0824152706774 | etot = -28.6752438648816 +494000 ekin = 3.48528219984848 | erot = 3.81535508778541 | epot = -36.142371045584 | etot = -28.8417337579501 +495000 ekin = 3.31359070882194 | erot = 4.11558724766118 | epot = -36.226868438371 | etot = -28.7976904818878 +496000 ekin = 3.27798311005954 | erot = 3.88806115727325 | epot = -36.3363270902382 | etot = -29.1702828229054 +497000 ekin = 3.23000081873801 | erot = 4.53153851783412 | epot = -36.4817201831143 | etot = -28.7201808465422 +498000 ekin = 3.35490986062519 | erot = 4.76314991175258 | epot = -36.6514686581239 | etot = -28.5334088857461 +499000 ekin = 3.39102564180484 | erot = 4.99058516868931 | epot = -36.8025368986549 | etot = -28.4209260881608 +500000 ekin = 3.44319922277983 | erot = 4.29432196305735 | epot = -36.9177193599233 | etot = -29.1801981740861 +501000 ekin = 3.47746008955494 | erot = 4.28994173802794 | epot = -37.0187053512326 | etot = -29.2513035236497 +502000 ekin = 3.58696948456737 | erot = 4.55410136617397 | epot = -37.1018103829438 | etot = -28.9607395322024 +503000 ekin = 3.68317380855577 | erot = 4.60652443433627 | epot = -37.1620776601797 | etot = -28.8723794172877 +504000 ekin = 3.6885205301443 | erot = 4.67783023002248 | epot = -37.2052759454199 | etot = -28.8389251852531 +505000 ekin = 3.88723268453857 | erot = 4.53079850437648 | epot = -37.2950608294682 | etot = -28.8770296405532 +506000 ekin = 3.80925396925157 | erot = 4.47086505886196 | epot = -37.3479933337837 | etot = -29.0678743056702 +507000 ekin = 3.73248519551987 | erot = 4.21393839264126 | epot = -37.4256513139283 | etot = -29.4792277257672 +508000 ekin = 3.8067276018406 | erot = 3.9370807937698 | epot = -37.4951091449467 | etot = -29.7513007493363 +509000 ekin = 3.8008699116461 | erot = 3.74333566662482 | epot = -37.5406480313394 | etot = -29.9964424530685 +510000 ekin = 3.89850649197984 | erot = 3.97775581109479 | epot = -37.5934385426631 | etot = -29.7171762395885 +511000 ekin = 3.81393185765474 | erot = 4.00469160928629 | epot = -37.6349932199755 | etot = -29.8163697530345 +512000 ekin = 3.76843962846378 | erot = 4.34524756747803 | epot = -37.6787808921542 | etot = -29.5650936962124 +513000 ekin = 3.70769437024756 | erot = 4.19222442242662 | epot = -37.7114576947708 | etot = -29.8115389020966 +514000 ekin = 3.65606306228185 | erot = 4.64296237641009 | epot = -37.7095823242884 | etot = -29.4105568855964 +515000 ekin = 3.50522818557459 | erot = 4.47916848114082 | epot = -37.6783049637299 | etot = -29.6939082970145 +516000 ekin = 3.59266443877116 | erot = 5.02978018029486 | epot = -37.647700985069 | etot = -29.0252563660029 +517000 ekin = 3.53729866959076 | erot = 4.95641997732809 | epot = -37.6445412669913 | etot = -29.1508226200724 +518000 ekin = 3.5534169530515 | erot = 4.5751245967427 | epot = -37.6532745224311 | etot = -29.5247329726369 +519000 ekin = 3.61605940841979 | erot = 4.59842321288977 | epot = -37.7181887221252 | etot = -29.5037061008156 +520000 ekin = 3.6600358073691 | erot = 4.52802897844129 | epot = -37.8184531846625 | etot = -29.6303883988521 +521000 ekin = 3.57990395101953 | erot = 4.58686564429516 | epot = -37.9529160430904 | etot = -29.7861464477757 +522000 ekin = 3.587210173505 | erot = 4.78958389957781 | epot = -38.1056938634056 | etot = -29.7288997903228 +523000 ekin = 3.74553748952041 | erot = 4.82242710318173 | epot = -38.2496598519462 | etot = -29.6816952592441 +524000 ekin = 3.83672965572981 | erot = 5.17806255755526 | epot = -38.3420385705453 | etot = -29.3272463572603 +525000 ekin = 3.97426514986081 | erot = 5.13820563111665 | epot = -38.4306455211978 | etot = -29.3181747402203 +526000 ekin = 4.03278131821155 | erot = 4.61480893928533 | epot = -38.4813375347265 | etot = -29.8337472772296 +527000 ekin = 4.15303805139346 | erot = 4.03339974605304 | epot = -38.4813261438673 | etot = -30.2948883464208 +528000 ekin = 4.34085606106398 | erot = 3.6341604993604 | epot = -38.4621670653442 | etot = -30.4871505049199 +529000 ekin = 4.53593485604716 | erot = 3.72087643644196 | epot = -38.4175016483558 | etot = -30.1606903558667 +530000 ekin = 4.6583694532253 | erot = 3.58233700504177 | epot = -38.3861765288021 | etot = -30.145470070535 +531000 ekin = 4.66519878740331 | erot = 3.4109494773408 | epot = -38.3363103504892 | etot = -30.2601620857451 +532000 ekin = 4.80041164317301 | erot = 3.07760528500131 | epot = -38.3151265786574 | etot = -30.4371096504831 +533000 ekin = 4.73180745168962 | erot = 3.06230961560369 | epot = -38.3468719461379 | etot = -30.5527548788445 +534000 ekin = 4.77276572097031 | erot = 3.01963113043194 | epot = -38.4024212860539 | etot = -30.6100244346517 +535000 ekin = 4.85693928494795 | erot = 2.82516321047269 | epot = -38.5360450508863 | etot = -30.8539425554656 +536000 ekin = 4.79265980947601 | erot = 2.9077544610961 | epot = -38.7196748122559 | etot = -31.0192605416837 +537000 ekin = 4.86947955762472 | erot = 3.00989555981226 | epot = -38.9076102830992 | etot = -31.0282351656622 +538000 ekin = 5.00269155741137 | erot = 2.68875189029913 | epot = -39.0473675460743 | etot = -31.3559240983638 +539000 ekin = 4.98226102919755 | erot = 2.92188829969373 | epot = -39.1655668480607 | etot = -31.2614175191695 +540000 ekin = 4.99147016878249 | erot = 3.35574385805744 | epot = -39.2596960810254 | etot = -30.9124820541854 +541000 ekin = 4.92725844601457 | erot = 3.28345034188324 | epot = -39.3089899760125 | etot = -31.0982811881147 +542000 ekin = 4.77242859226878 | erot = 3.31966912230265 | epot = -39.2902384371049 | etot = -31.1981407225335 +543000 ekin = 4.65726157165108 | erot = 3.56099171692951 | epot = -39.1715392323122 | etot = -30.9532859437317 +544000 ekin = 4.75158561074898 | erot = 2.98586301386343 | epot = -39.0000211966265 | etot = -31.2625725720141 +545000 ekin = 4.71389651780209 | erot = 3.29722166624287 | epot = -38.8124009343345 | etot = -30.8012827502895 +546000 ekin = 4.59452933616222 | erot = 3.65785900566392 | epot = -38.6597531372893 | etot = -30.4073647954631 +547000 ekin = 4.49485576841334 | erot = 3.5222715668964 | epot = -38.5261493757312 | etot = -30.5090220404215 +548000 ekin = 4.49472654055116 | erot = 3.49603087938253 | epot = -38.3944216290947 | etot = -30.403664209161 +549000 ekin = 4.39213180937528 | erot = 3.5322876385525 | epot = -38.2774675964381 | etot = -30.3530481485103 +550000 ekin = 4.36283999146778 | erot = 3.787764410361 | epot = -38.2051317998102 | etot = -30.0545273979814 +551000 ekin = 4.3226010693822 | erot = 4.01133252124214 | epot = -38.1611801425639 | etot = -29.8272465519396 +552000 ekin = 4.3318351566455 | erot = 3.98124414472587 | epot = -38.1537721388025 | etot = -29.8406928374311 +553000 ekin = 4.30534974680463 | erot = 3.81209066755031 | epot = -38.1803693007093 | etot = -30.0629288863544 +554000 ekin = 4.29335219580303 | erot = 3.8021354596393 | epot = -38.2389597407396 | etot = -30.1434720852972 +555000 ekin = 4.45825549052375 | erot = 4.03672150414351 | epot = -38.3296083261043 | etot = -29.834631331437 +556000 ekin = 4.63230188756508 | erot = 3.70797489704063 | epot = -38.4795834327919 | etot = -30.1393066481862 +557000 ekin = 4.70622293985813 | erot = 4.51036732636205 | epot = -38.673884289528 | etot = -29.4572940233078 +558000 ekin = 4.70612532334171 | erot = 4.30314260207033 | epot = -38.9099036274271 | etot = -29.9006357020151 +559000 ekin = 4.85842132468142 | erot = 4.45569884582891 | epot = -39.1571701897086 | etot = -29.8430500191982 +560000 ekin = 4.84667483493845 | erot = 4.2909749826348 | epot = -39.3692871188963 | etot = -30.2316373013231 +561000 ekin = 4.93080663772518 | erot = 4.40964672372494 | epot = -39.5560309503474 | etot = -30.2155775888973 +562000 ekin = 5.02786763240476 | erot = 4.09895267825206 | epot = -39.6620959555469 | etot = -30.53527564489 +563000 ekin = 4.99483060861833 | erot = 4.56393029644419 | epot = -39.7001867829014 | etot = -30.1414258778389 +564000 ekin = 5.01292656089539 | erot = 4.46559434127762 | epot = -39.6969046345991 | etot = -30.2183837324261 +565000 ekin = 4.97924499589812 | erot = 4.5676410286713 | epot = -39.6391307119518 | etot = -30.0922446873824 +566000 ekin = 4.80472039327365 | erot = 4.49618530358125 | epot = -39.5320142538579 | etot = -30.231108557003 +567000 ekin = 4.59721417192406 | erot = 4.44898156673779 | epot = -39.3835091139998 | etot = -30.337313375338 +568000 ekin = 4.59948947791999 | erot = 4.21619266891997 | epot = -39.1697350851652 | etot = -30.3540529383253 +569000 ekin = 4.46814520025957 | erot = 4.13625120915532 | epot = -38.9496016480665 | etot = -30.3452052386516 +570000 ekin = 4.6338057410939 | erot = 3.97471689520409 | epot = -38.718728428018 | etot = -30.11020579172 +571000 ekin = 4.51646555902291 | erot = 3.77943581302538 | epot = -38.5103017941539 | etot = -30.2144004221056 +572000 ekin = 4.44329973394615 | erot = 3.73818983971042 | epot = -38.3513010282128 | etot = -30.1698114545562 +573000 ekin = 4.48138796166313 | erot = 3.67030746094229 | epot = -38.2531080005807 | etot = -30.1014125779753 +574000 ekin = 4.57372019352182 | erot = 3.64740839838085 | epot = -38.1563476897671 | etot = -29.9352190978644 +575000 ekin = 4.81962720354443 | erot = 3.58128135189792 | epot = -38.0780197446128 | etot = -29.6771111891705 +576000 ekin = 4.78739960955902 | erot = 3.1694164956898 | epot = -38.0548669136926 | etot = -30.0980508084438 +577000 ekin = 4.89624137933457 | erot = 3.37301453509222 | epot = -38.0581159208701 | etot = -29.7888600064433 +578000 ekin = 4.89993171052275 | erot = 3.39468878464195 | epot = -38.0636938795356 | etot = -29.7690733843709 +579000 ekin = 4.83297661461382 | erot = 3.08572772864728 | epot = -38.0577731810635 | etot = -30.1390688378024 +580000 ekin = 4.77298411404112 | erot = 3.09603380464131 | epot = -38.0675771405195 | etot = -30.198559221837 +581000 ekin = 4.96965435170546 | erot = 3.06610493080439 | epot = -38.0894896837322 | etot = -30.0537304012223 +582000 ekin = 4.84477580774073 | erot = 2.9927320347077 | epot = -38.1047755328767 | etot = -30.2672676904283 +583000 ekin = 4.80184612340932 | erot = 2.99121545039786 | epot = -38.0992283827672 | etot = -30.30616680896 +584000 ekin = 4.73999729115049 | erot = 2.95820256140574 | epot = -38.1193022601922 | etot = -30.421102407636 +585000 ekin = 4.62963491646152 | erot = 2.99096158598537 | epot = -38.1514766562945 | etot = -30.5308801538476 +586000 ekin = 4.66196804986673 | erot = 3.11428540249498 | epot = -38.1645218154685 | etot = -30.3882683631068 +587000 ekin = 4.58446438916328 | erot = 3.26198289890953 | epot = -38.1451310277745 | etot = -30.2986837397017 +588000 ekin = 4.59050554157104 | erot = 3.3726754228907 | epot = -38.0928945920965 | etot = -30.1297136276347 +589000 ekin = 4.52148456601111 | erot = 3.20426810396365 | epot = -38.0431145518048 | etot = -30.31736188183 +590000 ekin = 4.54292012494668 | erot = 3.17466615888884 | epot = -37.9867331121616 | etot = -30.2691468283261 +591000 ekin = 4.4671534284139 | erot = 3.30654504351686 | epot = -37.9702893954324 | etot = -30.1965909235016 +592000 ekin = 4.47491098921977 | erot = 3.6999642514398 | epot = -37.9696400527198 | etot = -29.7947648120603 +593000 ekin = 4.43506697623667 | erot = 3.70250326611386 | epot = -37.982672172325 | etot = -29.8451019299745 +594000 ekin = 4.36908136306914 | erot = 3.59308231950695 | epot = -38.0038521048194 | etot = -30.0416884222434 +595000 ekin = 4.30615021787055 | erot = 3.60547435881493 | epot = -38.0517692624258 | etot = -30.1401446857403 +596000 ekin = 4.27538703974133 | erot = 3.70718417029047 | epot = -38.1072020006232 | etot = -30.1246307905914 +597000 ekin = 4.09427835861052 | erot = 3.56040857145023 | epot = -38.1368054718235 | etot = -30.4821185417627 +598000 ekin = 4.06772969179112 | erot = 3.98852753231066 | epot = -38.1357675039157 | etot = -30.0795102798139 +599000 ekin = 4.05823661502987 | erot = 3.99204411848289 | epot = -38.094416622612 | etot = -30.0441358890992 +600000 ekin = 4.14000207696597 | erot = 3.69886036268669 | epot = -38.0126500071595 | etot = -30.1737875675069 +601000 ekin = 4.14331251606211 | erot = 4.02012885446817 | epot = -37.8931408419344 | etot = -29.7296994714041 +602000 ekin = 4.19175322865712 | erot = 3.63789752518651 | epot = -37.776838230476 | etot = -29.9471874766323 +603000 ekin = 4.17700109074307 | erot = 3.33190102346871 | epot = -37.6571796612341 | etot = -30.1482775470223 +604000 ekin = 4.32110078335233 | erot = 3.37359972635292 | epot = -37.5481087406156 | etot = -29.8534082309104 +605000 ekin = 4.40829637956691 | erot = 3.12232098209617 | epot = -37.4615593717342 | etot = -29.9309420100711 +606000 ekin = 4.50978571460466 | erot = 2.82903034171751 | epot = -37.4107566252708 | etot = -30.0719405689486 +607000 ekin = 4.64775510562427 | erot = 2.72855004395386 | epot = -37.3886864614938 | etot = -30.0123813119157 +608000 ekin = 4.62515883775198 | erot = 2.69276686565725 | epot = -37.3472679127841 | etot = -30.0293422093749 +609000 ekin = 4.58072072733855 | erot = 2.72618151323734 | epot = -37.321155518993 | etot = -30.0142532784171 +610000 ekin = 4.37064710749545 | erot = 2.94205446769438 | epot = -37.3313655411415 | etot = -30.0186639659516 +611000 ekin = 4.30243700562366 | erot = 2.94482669781544 | epot = -37.3282578261779 | etot = -30.0809941227388 +612000 ekin = 4.37982748485343 | erot = 2.81236690797516 | epot = -37.3366791579241 | etot = -30.1444847650955 +613000 ekin = 4.49298433908216 | erot = 2.9422949922611 | epot = -37.3617837170398 | etot = -29.9265043856965 +614000 ekin = 4.63192250195893 | erot = 2.81948937077719 | epot = -37.3623397651558 | etot = -29.9109278924196 +615000 ekin = 4.56431794922697 | erot = 3.04112038174076 | epot = -37.336047475673 | etot = -29.7306091447052 +616000 ekin = 4.48538645093142 | erot = 2.9863679461823 | epot = -37.2843360454655 | etot = -29.8125816483518 +617000 ekin = 4.35777724185516 | erot = 3.27046740448593 | epot = -37.2149609045279 | etot = -29.5867162581868 +618000 ekin = 4.13929013645538 | erot = 3.31436963968885 | epot = -37.1380165806135 | etot = -29.6843568044692 +619000 ekin = 3.99812604761947 | erot = 3.80697216179629 | epot = -37.0480074184855 | etot = -29.2429092090698 +620000 ekin = 3.75775297824752 | erot = 3.88935078371487 | epot = -37.0016709350122 | etot = -29.3545671730499 +621000 ekin = 3.59837254942666 | erot = 3.36974253347195 | epot = -36.957139996861 | etot = -29.9890249139623 +622000 ekin = 3.52853751549673 | erot = 3.57220920853453 | epot = -36.9826672270778 | etot = -29.8819205030465 +623000 ekin = 3.44776927445729 | erot = 3.68524482792415 | epot = -37.0520182183617 | etot = -29.9190041159803 +624000 ekin = 3.42459051153801 | erot = 4.10039189185601 | epot = -37.1561365046956 | etot = -29.6311541013016 +625000 ekin = 3.47427533928241 | erot = 4.19316198399256 | epot = -37.3128709391509 | etot = -29.6454336158759 +626000 ekin = 3.59243588690051 | erot = 4.25331544595908 | epot = -37.4538356021372 | etot = -29.6080842692777 +627000 ekin = 3.65834270574544 | erot = 3.84587709669875 | epot = -37.5560189371568 | etot = -30.0517991347126 +628000 ekin = 3.70047562334568 | erot = 3.6882110278348 | epot = -37.6346624168372 | etot = -30.2459757656567 +629000 ekin = 3.73516234913422 | erot = 3.92476956261677 | epot = -37.7008434862915 | etot = -30.0409115745406 +630000 ekin = 3.81181204861746 | erot = 3.95913149926753 | epot = -37.7335643601767 | etot = -29.9626208122917 +631000 ekin = 3.81645534702365 | erot = 3.13210702566911 | epot = -37.7706097068458 | etot = -30.822047334153 +632000 ekin = 3.83367227377576 | erot = 3.16390787891888 | epot = -37.8179976528052 | etot = -30.8204175001106 +633000 ekin = 3.78875173101125 | erot = 3.28627876080398 | epot = -37.8551980571897 | etot = -30.7801675653744 +634000 ekin = 3.64435724345663 | erot = 3.54689069849326 | epot = -37.8771184407042 | etot = -30.6858704987543 +635000 ekin = 3.74927918910687 | erot = 3.50067245026001 | epot = -37.9120332365853 | etot = -30.6620815972185 +636000 ekin = 3.89890106913056 | erot = 3.51590480850453 | epot = -37.9883703460318 | etot = -30.5735644683968 +637000 ekin = 3.98051852239104 | erot = 3.51683885701821 | epot = -38.1188954220068 | etot = -30.6215380425976 +638000 ekin = 4.1867925219674 | erot = 3.48363716100457 | epot = -38.3003898519922 | etot = -30.6299601690202 +639000 ekin = 4.29259370089831 | erot = 3.44532403016783 | epot = -38.5009165327295 | etot = -30.7629988016634 +640000 ekin = 4.33862023546758 | erot = 3.61400248687526 | epot = -38.6627935284701 | etot = -30.7101708061272 +641000 ekin = 4.47895119284624 | erot = 3.60758277909094 | epot = -38.7986251266558 | etot = -30.7120911547187 +642000 ekin = 4.48471207018763 | erot = 3.75535910837196 | epot = -38.863620414876 | etot = -30.6235492363164 +643000 ekin = 4.56445558617355 | erot = 3.81552004634157 | epot = -38.8645537025225 | etot = -30.4845780700074 +644000 ekin = 4.73329478475728 | erot = 3.55885168491639 | epot = -38.8054956282291 | etot = -30.5133491585554 +645000 ekin = 4.6912943962558 | erot = 3.28200064721723 | epot = -38.701547429741 | etot = -30.7282523862679 +646000 ekin = 4.58583002001323 | erot = 3.4085956946329 | epot = -38.5478616511678 | etot = -30.5534359365217 +647000 ekin = 4.60741071742923 | erot = 3.38831322436691 | epot = -38.3932861693425 | etot = -30.3975622275464 +648000 ekin = 4.51463144345976 | erot = 3.2427410033314 | epot = -38.2758434893353 | etot = -30.5184710425442 +649000 ekin = 4.55491099792929 | erot = 3.3173810530716 | epot = -38.2201110845429 | etot = -30.347819033542 +650000 ekin = 4.67226589728798 | erot = 3.60950811156257 | epot = -38.2202225605509 | etot = -29.9384485517004 +651000 ekin = 4.60851815831642 | erot = 3.77278937705233 | epot = -38.2536330995444 | etot = -29.8723255641757 +652000 ekin = 4.678459200191 | erot = 3.3937624009624 | epot = -38.2868824175937 | etot = -30.2146608164403 +653000 ekin = 4.66844839257089 | erot = 3.83803199311166 | epot = -38.3235322989536 | etot = -29.817051913271 +654000 ekin = 4.7104895331932 | erot = 3.48299287365129 | epot = -38.3580887397253 | etot = -30.1646063328808 +655000 ekin = 4.59645355598621 | erot = 3.7478202528204 | epot = -38.4145657066933 | etot = -30.0702918978867 +656000 ekin = 4.75902771581097 | erot = 3.81874385847384 | epot = -38.4693742928374 | etot = -29.8916027185526 +657000 ekin = 4.64668020593031 | erot = 3.6665600106013 | epot = -38.4843211797294 | etot = -30.1710809631978 +658000 ekin = 4.5583600187507 | erot = 3.93329833863019 | epot = -38.4803826070965 | etot = -29.9887242497156 +659000 ekin = 4.55537392119719 | erot = 3.6285471602112 | epot = -38.4363459414659 | etot = -30.2524248600575 +660000 ekin = 4.41551333368083 | erot = 3.6539559007289 | epot = -38.3663969488346 | etot = -30.2969277144249 +661000 ekin = 4.32449081576465 | erot = 3.74090915717697 | epot = -38.2884247485437 | etot = -30.2230247756021 +662000 ekin = 4.2382312401034 | erot = 3.58833666048796 | epot = -38.1946280661735 | etot = -30.3680601655822 +663000 ekin = 4.32618520330348 | erot = 3.71369597709409 | epot = -38.0940311251124 | etot = -30.0541499447149 +664000 ekin = 4.30987713127737 | erot = 3.55193027406456 | epot = -38.0118003167729 | etot = -30.149992911431 +665000 ekin = 4.32971268964125 | erot = 3.40416985470638 | epot = -37.9630121098137 | etot = -30.229129565466 +666000 ekin = 4.30397058329232 | erot = 3.24563244836293 | epot = -37.9564459426245 | etot = -30.4068429109692 +667000 ekin = 4.23802718761159 | erot = 3.57923047722682 | epot = -37.911170999797 | etot = -30.0939133349586 +668000 ekin = 4.17750835985169 | erot = 3.42921371885257 | epot = -37.8409684237745 | etot = -30.2342463450703 +669000 ekin = 4.10123021238948 | erot = 3.38759831293412 | epot = -37.7732457913403 | etot = -30.2844172660167 +670000 ekin = 3.96563796265766 | erot = 3.59480187806753 | epot = -37.6965941156386 | etot = -30.1361542749134 +671000 ekin = 3.96406262528469 | erot = 3.64073126780246 | epot = -37.5753442355431 | etot = -29.9705503424559 +672000 ekin = 4.04265318678508 | erot = 3.67979591145804 | epot = -37.4296504342378 | etot = -29.7072013359947 +673000 ekin = 3.99224066234871 | erot = 3.52190422085278 | epot = -37.3047157518844 | etot = -29.7905708686829 +674000 ekin = 3.97681715793532 | erot = 3.75368024393782 | epot = -37.1885781675148 | etot = -29.4580807656416 +675000 ekin = 3.85833621087031 | erot = 3.97050815664581 | epot = -37.1417466549724 | etot = -29.3129022874562 +676000 ekin = 3.77676206895609 | erot = 3.79811590545655 | epot = -37.1253534099231 | etot = -29.5504754355104 +677000 ekin = 3.78226586281953 | erot = 3.88942769355379 | epot = -37.1385629636271 | etot = -29.4668694072538 +678000 ekin = 3.61579087416917 | erot = 3.83629032138248 | epot = -37.1880190743623 | etot = -29.7359378788106 +679000 ekin = 3.59940694058669 | erot = 3.92320694106388 | epot = -37.2411006365046 | etot = -29.7184867548541 +680000 ekin = 3.59936088858661 | erot = 3.59198808770705 | epot = -37.3103059663064 | etot = -30.1189569900128 +681000 ekin = 3.5506817335392 | erot = 3.62032338399699 | epot = -37.397887158622 | etot = -30.2268820410859 +682000 ekin = 3.64312616149454 | erot = 3.63220095729207 | epot = -37.4824268307592 | etot = -30.2070997119726 +683000 ekin = 3.59147144886464 | erot = 4.0054088226964 | epot = -37.5784304648838 | etot = -29.9815501933228 +684000 ekin = 3.72558767154372 | erot = 4.43134049971566 | epot = -37.6663536443173 | etot = -29.5094254730579 +685000 ekin = 3.75700113340408 | erot = 4.42051791074664 | epot = -37.7011506850387 | etot = -29.523631640888 +686000 ekin = 3.68716829673499 | erot = 4.29446170846264 | epot = -37.7134415714993 | etot = -29.7318115663016 +687000 ekin = 3.64818503755748 | erot = 4.53150873331274 | epot = -37.711537143075 | etot = -29.5318433722048 +688000 ekin = 3.65898677055773 | erot = 4.19517143645001 | epot = -37.7179324142981 | etot = -29.8637742072904 +689000 ekin = 3.6205349293849 | erot = 4.90634872884686 | epot = -37.7254294906481 | etot = -29.1985458324163 +690000 ekin = 3.66313798116712 | erot = 4.56796147261006 | epot = -37.7316773182824 | etot = -29.5005778645052 +691000 ekin = 3.71240687811154 | erot = 4.32729443264317 | epot = -37.6986701891451 | etot = -29.6589688783904 +692000 ekin = 3.77937222983674 | erot = 4.25209713638378 | epot = -37.6463069321166 | etot = -29.6148375658961 +693000 ekin = 3.82528389687013 | erot = 4.44391854020428 | epot = -37.5813521083399 | etot = -29.3121496712654 +694000 ekin = 3.77132757417731 | erot = 4.30342910423497 | epot = -37.5292531497342 | etot = -29.454496471322 +695000 ekin = 3.87816824099586 | erot = 3.61664690986648 | epot = -37.4977174174724 | etot = -30.0029022666101 +696000 ekin = 4.03561630547957 | erot = 3.14881777436793 | epot = -37.5165237009968 | etot = -30.3320896211493 +697000 ekin = 4.10221303088947 | erot = 2.74688055821586 | epot = -37.6237315563435 | etot = -30.7746379672381 +698000 ekin = 4.33198843808379 | erot = 2.54448976763408 | epot = -37.8109238872746 | etot = -30.9344456815567 +699000 ekin = 4.45835519306674 | erot = 2.8372756281226 | epot = -38.0765099491828 | etot = -30.7808791279934 +700000 ekin = 4.62566765847138 | erot = 3.20413023616686 | epot = -38.3666686805772 | etot = -30.536870785939 +701000 ekin = 4.71198958041981 | erot = 3.20500762759515 | epot = -38.6531148244764 | etot = -30.7361176164614 +702000 ekin = 4.70320353975512 | erot = 3.49669921722509 | epot = -38.9020142648734 | etot = -30.7021115078932 +703000 ekin = 4.7166659217622 | erot = 3.43605875792423 | epot = -39.0983570180767 | etot = -30.9456323383903 +704000 ekin = 4.81119997223625 | erot = 3.68842954975253 | epot = -39.2326154199855 | etot = -30.7329858979967 +705000 ekin = 4.76635995985854 | erot = 4.27225880905604 | epot = -39.304583019354 | etot = -30.2659642504394 +706000 ekin = 4.6123968900786 | erot = 4.45743851438174 | epot = -39.3303553159895 | etot = -30.2605199115291 +707000 ekin = 4.43392403924413 | erot = 5.00090751066076 | epot = -39.3012148785927 | etot = -29.8663833286878 +708000 ekin = 4.493639803788 | erot = 4.44827137132337 | epot = -39.1855945086319 | etot = -30.2436833335206 +709000 ekin = 4.38087413515987 | erot = 4.33993340713996 | epot = -39.0225667156706 | etot = -30.3017591733707 +710000 ekin = 4.30084034805674 | erot = 4.18416076229495 | epot = -38.8018325665079 | etot = -30.3168314561562 +711000 ekin = 4.16061239283914 | erot = 3.7596460771024 | epot = -38.6119256895403 | etot = -30.6916672195988 +712000 ekin = 4.02785073941548 | erot = 3.91873808556251 | epot = -38.5032151267495 | etot = -30.5566263017715 +713000 ekin = 3.91042694307498 | erot = 4.02474708082426 | epot = -38.4555203424355 | etot = -30.5203463185362 +714000 ekin = 3.91972154955257 | erot = 3.86911398530038 | epot = -38.4391911139339 | etot = -30.650355579081 +715000 ekin = 3.79432885182375 | erot = 3.97493955426887 | epot = -38.4648934882979 | etot = -30.6956250822053 +716000 ekin = 3.81379173421808 | erot = 4.12773796628716 | epot = -38.5344978321895 | etot = -30.5929681316842 +717000 ekin = 3.81338083287853 | erot = 3.91040514076917 | epot = -38.6119475932714 | etot = -30.8881616196237 +718000 ekin = 3.98031853847202 | erot = 3.63481705596704 | epot = -38.678649410417 | etot = -31.0635138159779 +719000 ekin = 3.85667554069524 | erot = 3.54568346865617 | epot = -38.7335222105702 | etot = -31.3311632012187 +720000 ekin = 3.82130999837899 | erot = 3.12899985812958 | epot = -38.800048179352 | etot = -31.8497383228434 +721000 ekin = 3.84625676410583 | erot = 3.33090070721994 | epot = -38.8362758074818 | etot = -31.659118336156 +722000 ekin = 3.79224716661396 | erot = 3.20659617994807 | epot = -38.8301147634646 | etot = -31.8312714169026 +723000 ekin = 3.89270036914644 | erot = 3.09341373486916 | epot = -38.7612142662691 | etot = -31.7751001622535 +724000 ekin = 3.88950015267433 | erot = 3.37593260372111 | epot = -38.6472208331853 | etot = -31.3817880767899 +725000 ekin = 3.89253643906727 | erot = 3.3632565061082 | epot = -38.5278096836431 | etot = -31.2720167384676 +726000 ekin = 3.77207579735126 | erot = 2.95762270097697 | epot = -38.4162496849588 | etot = -31.6865511866306 +727000 ekin = 3.8589508308402 | erot = 2.69741467226751 | epot = -38.3204112624909 | etot = -31.7640457593832 +728000 ekin = 3.95735248448056 | erot = 2.91208862145619 | epot = -38.2269317498774 | etot = -31.3574906439407 +729000 ekin = 3.90116579496193 | erot = 2.68023881807524 | epot = -38.1837112825913 | etot = -31.6023066695542 +730000 ekin = 3.96318220229622 | erot = 2.52640600275291 | epot = -38.1795006550048 | etot = -31.6899124499557 +731000 ekin = 4.07163559325289 | erot = 2.47524828245716 | epot = -38.2208467965997 | etot = -31.6739629208896 +732000 ekin = 4.12331294394785 | erot = 2.59059397612219 | epot = -38.2785246774242 | etot = -31.5646177573541 +733000 ekin = 4.18393032106836 | erot = 2.72580269413632 | epot = -38.3920370437211 | etot = -31.4823040285164 +734000 ekin = 4.22490204001118 | erot = 2.94025387724297 | epot = -38.5577268408556 | etot = -31.3925709236014 +735000 ekin = 4.41637906381283 | erot = 3.39000978300269 | epot = -38.7520895879279 | etot = -30.9457007411124 +736000 ekin = 4.52682105512923 | erot = 3.59384799521502 | epot = -39.0007836443238 | etot = -30.8801145939796 +737000 ekin = 4.54518518822972 | erot = 3.67606395235652 | epot = -39.2431861398732 | etot = -31.021936999287 +738000 ekin = 4.54111831313617 | erot = 3.87514152367601 | epot = -39.4689573474101 | etot = -31.0526975105979 +739000 ekin = 4.64515651334113 | erot = 3.86830954896661 | epot = -39.6580785017875 | etot = -31.1446124394798 +740000 ekin = 4.59721923359584 | erot = 3.83234514918706 | epot = -39.7800787241315 | etot = -31.3505143413486 +741000 ekin = 4.54920694202201 | erot = 4.22873772666781 | epot = -39.8001498706485 | etot = -31.0222052019586 +742000 ekin = 4.37775553859951 | erot = 4.07719515191216 | epot = -39.7729191936198 | etot = -31.3179685031081 +743000 ekin = 4.3556617165815 | erot = 4.19296317409613 | epot = -39.6826493457458 | etot = -31.1340244550682 +744000 ekin = 4.35520781857212 | erot = 4.03027041959878 | epot = -39.5404877687077 | etot = -31.1550095305368 +745000 ekin = 4.22626887984331 | erot = 3.36034348052808 | epot = -39.3612863690872 | etot = -31.7746740087159 +746000 ekin = 4.11995949308923 | erot = 3.27667360498748 | epot = -39.1619120183871 | etot = -31.7652789203104 +747000 ekin = 4.14400839200239 | erot = 3.30199438470026 | epot = -38.9827326721258 | etot = -31.5367298954232 +748000 ekin = 4.00468940718693 | erot = 3.14625781984354 | epot = -38.8044398216778 | etot = -31.6534925946474 +749000 ekin = 3.84115389861465 | erot = 2.95470003366609 | epot = -38.6687005011654 | etot = -31.8728465688846 +750000 ekin = 3.65410258827823 | erot = 3.15459365563754 | epot = -38.5278602215809 | etot = -31.7191639776651 +751000 ekin = 3.60281847230545 | erot = 3.24631581000339 | epot = -38.4153933025755 | etot = -31.5662590202667 +752000 ekin = 3.67731217795128 | erot = 3.63832283099251 | epot = -38.3028409880039 | etot = -30.9872059790601 +753000 ekin = 3.57605485188811 | erot = 3.26752665173291 | epot = -38.2165204041613 | etot = -31.3729389005403 +754000 ekin = 3.69078656100588 | erot = 3.07077330953217 | epot = -38.2008529421062 | etot = -31.4392930715682 +755000 ekin = 3.70168225637986 | erot = 2.97263399944788 | epot = -38.2287093031125 | etot = -31.5543930472847 +756000 ekin = 3.82302121276 | erot = 3.1782689290909 | epot = -38.310131999282 | etot = -31.3088418574311 +757000 ekin = 3.92969183976134 | erot = 3.24398381681734 | epot = -38.4229976799532 | etot = -31.2493220233745 +758000 ekin = 4.01825553851191 | erot = 2.96087889455693 | epot = -38.5603809302421 | etot = -31.5812464971732 +759000 ekin = 4.15945678292269 | erot = 3.31368855914151 | epot = -38.7240687265501 | etot = -31.2509233844859 +760000 ekin = 4.08337495041291 | erot = 3.28527114059579 | epot = -38.8845645171709 | etot = -31.5159184261622 +761000 ekin = 4.14862342701004 | erot = 3.30586771709929 | epot = -38.9896780479041 | etot = -31.5351869037947 +762000 ekin = 4.15291891523591 | erot = 3.21578962032615 | epot = -39.035237071941 | etot = -31.6665285363789 +763000 ekin = 4.13154828483801 | erot = 3.3900507889808 | epot = -39.0640564952969 | etot = -31.5424574214781 +764000 ekin = 4.11445022984107 | erot = 3.78778087021365 | epot = -39.069248399025 | etot = -31.1670172989702 +765000 ekin = 3.94937442988367 | erot = 3.99811330721222 | epot = -39.0421921917084 | etot = -31.0947044546125 +766000 ekin = 3.90772961551845 | erot = 4.0181962192846 | epot = -38.9772379154488 | etot = -31.0513120806457 +767000 ekin = 3.91865092379332 | erot = 3.66675942927299 | epot = -38.8570109636996 | etot = -31.2716006106332 +768000 ekin = 3.90455829915362 | erot = 3.57997769181348 | epot = -38.7106990781797 | etot = -31.2261630872126 +769000 ekin = 3.79614462627826 | erot = 3.72589479531031 | epot = -38.5987325117513 | etot = -31.0766930901627 +770000 ekin = 3.84943042371488 | erot = 3.41445940258812 | epot = -38.524203140241 | etot = -31.260313313938 +771000 ekin = 3.93726861106201 | erot = 3.22573743650855 | epot = -38.4470290210344 | etot = -31.2840229734638 +772000 ekin = 3.96999789478599 | erot = 3.15006319998264 | epot = -38.4433830504296 | etot = -31.3233219556609 +773000 ekin = 3.90264203603893 | erot = 3.08286085672441 | epot = -38.4596433115508 | etot = -31.4741404187875 +774000 ekin = 4.05136357587227 | erot = 3.17001936426344 | epot = -38.5137422973683 | etot = -31.2923593572326 +775000 ekin = 4.11418642080987 | erot = 3.81754399179953 | epot = -38.5927804349062 | etot = -30.6610500222968 +776000 ekin = 4.11481050991315 | erot = 3.55328099460652 | epot = -38.6754580889833 | etot = -31.0073665844636 +777000 ekin = 4.23423405077881 | erot = 3.58108270552595 | epot = -38.76169441768 | etot = -30.9463776613752 +778000 ekin = 4.22244262963946 | erot = 3.64411855451438 | epot = -38.842032142942 | etot = -30.9754709587882 +779000 ekin = 4.20492205038613 | erot = 3.89270804286644 | epot = -38.9009656289588 | etot = -30.8033355357062 +780000 ekin = 4.19457435208234 | erot = 3.98994130977106 | epot = -38.9050369874364 | etot = -30.720521325583 +781000 ekin = 4.33837315790505 | erot = 3.45852422770954 | epot = -38.858660577552 | etot = -31.0617631919374 +782000 ekin = 4.36357496915283 | erot = 3.10010011432268 | epot = -38.7868584055569 | etot = -31.3231833220814 +783000 ekin = 4.42162598039069 | erot = 3.42028138737023 | epot = -38.7233668668895 | etot = -30.8814594991286 +784000 ekin = 4.52915280589068 | erot = 3.46746509226016 | epot = -38.6388342149203 | etot = -30.6422163167695 +785000 ekin = 4.5515940213827 | erot = 3.36141401661281 | epot = -38.5160993571772 | etot = -30.6030913191817 +786000 ekin = 4.4107707826179 | erot = 3.55728141641263 | epot = -38.3921286555455 | etot = -30.424076456515 +787000 ekin = 4.5473982866512 | erot = 3.81681111076943 | epot = -38.2843232861691 | etot = -29.9201138887484 +788000 ekin = 4.51350891647158 | erot = 3.90594890385667 | epot = -38.2029645190101 | etot = -29.7835066986818 +789000 ekin = 4.41183434492804 | erot = 4.01545730842702 | epot = -38.1545360413066 | etot = -29.7272443879516 +790000 ekin = 4.36219296798482 | erot = 4.38022337925401 | epot = -38.1642768248248 | etot = -29.421860477586 +791000 ekin = 4.36856935453186 | erot = 4.10044084346348 | epot = -38.2219055606099 | etot = -29.7528953626145 +792000 ekin = 4.15750522427241 | erot = 4.31220830506829 | epot = -38.3006248567473 | etot = -29.8309113274066 +793000 ekin = 4.04895474142992 | erot = 4.47406069249712 | epot = -38.4166817679429 | etot = -29.8936663340158 +794000 ekin = 4.06782077729031 | erot = 4.54237615913424 | epot = -38.5497403981529 | etot = -29.9395434617283 +795000 ekin = 4.13325369560983 | erot = 4.6766430853343 | epot = -38.7140310649859 | etot = -29.9041342840418 +796000 ekin = 4.24810673699357 | erot = 4.55090018691371 | epot = -38.8628377912581 | etot = -30.0638308673508 +797000 ekin = 4.47820483480053 | erot = 4.37105820701948 | epot = -39.0073103741372 | etot = -30.1580473323172 +798000 ekin = 4.41687882033665 | erot = 4.0319284480101 | epot = -39.1717655165835 | etot = -30.7229582482367 +799000 ekin = 4.51272621151664 | erot = 3.80275615695394 | epot = -39.3264210367218 | etot = -31.0109386682512 +800000 ekin = 4.55406747539997 | erot = 3.86603589563191 | epot = -39.455092115688 | etot = -31.0349887446561 +801000 ekin = 4.71425753043942 | erot = 4.19401636489441 | epot = -39.5455068512898 | etot = -30.637232955956 +802000 ekin = 4.73096724901056 | erot = 4.66018334519229 | epot = -39.597292270086 | etot = -30.2061416758832 +803000 ekin = 4.62379738113321 | erot = 4.84687313016545 | epot = -39.6033097238909 | etot = -30.1326392125923 +804000 ekin = 4.73211781117979 | erot = 4.65405100631752 | epot = -39.5980929919841 | etot = -30.2119241744868 +805000 ekin = 4.74990370273786 | erot = 5.03061291222775 | epot = -39.569498865532 | etot = -29.7889822505664 +806000 ekin = 4.71376969100994 | erot = 4.52737209746845 | epot = -39.5309941756428 | etot = -30.2898523871644 +807000 ekin = 4.86079475139447 | erot = 4.60056901312774 | epot = -39.4997078348834 | etot = -30.0383440703612 +808000 ekin = 4.80209833525365 | erot = 4.45818548395654 | epot = -39.4704788837951 | etot = -30.2101950645849 +809000 ekin = 4.6377001128784 | erot = 4.50410245159993 | epot = -39.4133092695815 | etot = -30.2715067051032 +810000 ekin = 4.58845623547692 | erot = 4.59839740206889 | epot = -39.3630399165046 | etot = -30.1761862789588 +811000 ekin = 4.49885529137753 | erot = 3.98878012931503 | epot = -39.2630135095319 | etot = -30.7753780888393 +812000 ekin = 4.26896362698783 | erot = 3.78568800845445 | epot = -39.1138584925267 | etot = -31.0592068570844 +813000 ekin = 4.13473287838133 | erot = 3.6709761560088 | epot = -38.9684769118808 | etot = -31.1627678774907 +814000 ekin = 3.94776533151714 | erot = 3.9457998277719 | epot = -38.8393181931019 | etot = -30.9457530338129 +815000 ekin = 3.90824876714862 | erot = 4.04132924638677 | epot = -38.7551601823022 | etot = -30.8055821687668 +816000 ekin = 3.78701127768462 | erot = 3.90301930977968 | epot = -38.6978803550943 | etot = -31.00784976763 +817000 ekin = 3.66292511898636 | erot = 3.94682412287945 | epot = -38.6270985077425 | etot = -31.0173492658767 +818000 ekin = 3.57247131276281 | erot = 4.1784329766224 | epot = -38.5581000447571 | etot = -30.8071957553719 +819000 ekin = 3.53877880324498 | erot = 4.11647252852254 | epot = -38.4709987313688 | etot = -30.8157473996013 +820000 ekin = 3.50671598439864 | erot = 4.25631799360866 | epot = -38.3521077332953 | etot = -30.589073755288 +821000 ekin = 3.53103431342861 | erot = 3.63219688182926 | epot = -38.2011634572152 | etot = -31.0379322619573 +822000 ekin = 3.51951391759931 | erot = 3.61259288561798 | epot = -38.0560993175178 | etot = -30.9239925143005 +823000 ekin = 3.57671320020554 | erot = 3.17979253207743 | epot = -37.8872361758755 | etot = -31.1307304435925 +824000 ekin = 3.52000952110921 | erot = 3.12347116703116 | epot = -37.7532307820921 | etot = -31.1097500939517 +825000 ekin = 3.58955759313305 | erot = 3.15061432333252 | epot = -37.6359982536732 | etot = -30.8958263372076 +826000 ekin = 3.67361585241115 | erot = 3.02327306668993 | epot = -37.5692124634555 | etot = -30.8723235443545 +827000 ekin = 3.81109350736604 | erot = 2.85212407416508 | epot = -37.5611625241685 | etot = -30.8979449426374 +828000 ekin = 3.90531542763306 | erot = 2.81227386436724 | epot = -37.5694328663444 | etot = -30.8518435743441 +829000 ekin = 3.84587100054128 | erot = 2.81493449341339 | epot = -37.6070676030481 | etot = -30.9462621090934 +830000 ekin = 3.92673136944209 | erot = 3.15236191191157 | epot = -37.65374691576 | etot = -30.5746536344063 +831000 ekin = 3.93921284330491 | erot = 3.06450076609943 | epot = -37.726173164998 | etot = -30.7224595555937 +832000 ekin = 3.97197612374618 | erot = 3.05649894745004 | epot = -37.8221989970108 | etot = -30.7937239258146 +833000 ekin = 3.93725030890245 | erot = 3.02665836452891 | epot = -37.937171835506 | etot = -30.9732631620746 +834000 ekin = 3.98146697711148 | erot = 3.02136079279377 | epot = -38.0629385880238 | etot = -31.0601108181185 +835000 ekin = 4.05052897985953 | erot = 3.17273406713208 | epot = -38.1835463837721 | etot = -30.9602833367805 +836000 ekin = 4.19040397553796 | erot = 3.26946027032974 | epot = -38.300933644763 | etot = -30.8410693988953 +837000 ekin = 4.23633886579806 | erot = 3.17722972050019 | epot = -38.3895940577245 | etot = -30.9760254714263 +838000 ekin = 4.29790040722482 | erot = 3.15450479842838 | epot = -38.4727069904853 | etot = -31.0203017848321 +839000 ekin = 4.182732050379 | erot = 3.33215565017002 | epot = -38.5543306618494 | etot = -31.0394429613004 +840000 ekin = 4.10684077367696 | erot = 3.38230089969601 | epot = -38.6241675017603 | etot = -31.1350258283873 +841000 ekin = 4.23749853699722 | erot = 4.07451157411683 | epot = -38.6954306161322 | etot = -30.3834205050181 +842000 ekin = 4.2153670799426 | erot = 4.23835126074053 | epot = -38.7619078222528 | etot = -30.3081894815696 +843000 ekin = 4.22215504966699 | erot = 4.35771502414021 | epot = -38.8129398935362 | etot = -30.233069819729 +844000 ekin = 4.30121627933573 | erot = 4.37450016715701 | epot = -38.8385476120776 | etot = -30.1628311655849 +845000 ekin = 4.21550077214609 | erot = 4.14378307005649 | epot = -38.8237568245827 | etot = -30.4644729823801 +846000 ekin = 4.02238016824686 | erot = 4.51654867802952 | epot = -38.7905889780241 | etot = -30.2516601317477 +847000 ekin = 4.01810256512937 | erot = 4.26125017170745 | epot = -38.733957558752 | etot = -30.4546048219152 +848000 ekin = 3.96232133970732 | erot = 4.11983424179405 | epot = -38.6313622633386 | etot = -30.5492066818373 +849000 ekin = 3.80836560854392 | erot = 4.28564223418274 | epot = -38.4895963152699 | etot = -30.3955884725433 +850000 ekin = 3.69578896780274 | erot = 4.39587758868528 | epot = -38.3525607889922 | etot = -30.2608942325042 +851000 ekin = 3.41959969074421 | erot = 4.26064520104062 | epot = -38.1456854690894 | etot = -30.4654405773046 +852000 ekin = 3.30829887930776 | erot = 3.71835542085465 | epot = -37.9409715149428 | etot = -30.9143172147804 +853000 ekin = 3.35508979255713 | erot = 3.37030184945621 | epot = -37.7900455534541 | etot = -31.0646539114407 +854000 ekin = 3.27022944339449 | erot = 3.34212111159852 | epot = -37.7131840806896 | etot = -31.1008335256966 +855000 ekin = 3.19861227193943 | erot = 3.88856216577093 | epot = -37.6928018165187 | etot = -30.6056273788083 +856000 ekin = 3.06768638261934 | erot = 3.98298011021487 | epot = -37.727010473156 | etot = -30.6763439803218 +857000 ekin = 3.02849458271124 | erot = 3.90128373509556 | epot = -37.7894644617561 | etot = -30.8596861439493 +858000 ekin = 3.01766394874133 | erot = 3.81481515545799 | epot = -37.864155422239 | etot = -31.0316763180397 +859000 ekin = 3.04279727315576 | erot = 3.58850792531743 | epot = -37.9147104139937 | etot = -31.2834052155205 +860000 ekin = 3.12250083122182 | erot = 3.47152341944205 | epot = -37.9805991878282 | etot = -31.3865749371643 +861000 ekin = 3.08661234486262 | erot = 3.19104504877429 | epot = -38.04550487435 | etot = -31.7678474807131 +862000 ekin = 3.21284829409286 | erot = 3.29871938445959 | epot = -38.099234844044 | etot = -31.5876671654915 +863000 ekin = 3.30782920492323 | erot = 3.18791577959012 | epot = -38.1747149198294 | etot = -31.678969935316 +864000 ekin = 3.42420257195635 | erot = 2.92388402618494 | epot = -38.2365375033583 | etot = -31.888450905217 +865000 ekin = 3.34466551527704 | erot = 3.0972998859353 | epot = -38.3012083514071 | etot = -31.8592429501948 +866000 ekin = 3.36174635490684 | erot = 3.3198551234471 | epot = -38.3565233653478 | etot = -31.6749218869938 +867000 ekin = 3.42183919685502 | erot = 2.79592217571871 | epot = -38.3877893327297 | etot = -32.1700279601559 +868000 ekin = 3.36274087144656 | erot = 2.53957841641322 | epot = -38.4029375195831 | etot = -32.5006182317234 +869000 ekin = 3.40964507660634 | erot = 2.56691032353942 | epot = -38.3607072506902 | etot = -32.3841518505445 +870000 ekin = 3.53716918539254 | erot = 2.78671187381873 | epot = -38.3296120297666 | etot = -32.0057309705553 +871000 ekin = 3.59594316640842 | erot = 2.64188707611872 | epot = -38.2798157408163 | etot = -32.0419854982892 +872000 ekin = 3.50734679867101 | erot = 2.53533702817691 | epot = -38.2086073023317 | etot = -32.1659234754837 +873000 ekin = 3.49167258379229 | erot = 2.78144827221661 | epot = -38.1271407877645 | etot = -31.8540199317556 +874000 ekin = 3.51303146719815 | erot = 2.71312702979824 | epot = -38.0371921369838 | etot = -31.8110336399874 +875000 ekin = 3.48945347772523 | erot = 2.94850163157185 | epot = -37.9788388329103 | etot = -31.5408837236132 +876000 ekin = 3.56075870692743 | erot = 3.00511197452205 | epot = -37.9138095080298 | etot = -31.3479388265803 +877000 ekin = 3.47758786865167 | erot = 3.16390846334178 | epot = -37.8677942057126 | etot = -31.2262978737192 +878000 ekin = 3.30311825505467 | erot = 3.03452838302444 | epot = -37.8643582436496 | etot = -31.5267116055705 +879000 ekin = 3.24374156245722 | erot = 3.40785973601232 | epot = -37.8934655456588 | etot = -31.2418642471892 +880000 ekin = 3.37573093292725 | erot = 3.29280897525375 | epot = -37.94427513544 | etot = -31.275735227259 +881000 ekin = 3.39840544569004 | erot = 3.55852812717334 | epot = -38.000888118187 | etot = -31.0439545453236 +882000 ekin = 3.5896767073527 | erot = 3.35995074975521 | epot = -38.026551897189 | etot = -31.0769244400811 +883000 ekin = 3.50982611331082 | erot = 2.96694324238039 | epot = -38.0094926569537 | etot = -31.5327233012624 +884000 ekin = 3.40446481074992 | erot = 3.29501620823905 | epot = -37.9974315131722 | etot = -31.2979504941832 +885000 ekin = 3.35965929451973 | erot = 3.11716654513077 | epot = -38.0104898466533 | etot = -31.5336640070028 +886000 ekin = 3.43988208795668 | erot = 3.03035945423276 | epot = -38.069363334615 | etot = -31.5991217924255 +887000 ekin = 3.45628684947244 | erot = 3.13318789403753 | epot = -38.167703435161 | etot = -31.5782286916511 +888000 ekin = 3.56219309594448 | erot = 3.51843891461388 | epot = -38.2809194479115 | etot = -31.2002874373531 +889000 ekin = 3.66415644518205 | erot = 4.27546474777864 | epot = -38.4171028829355 | etot = -30.4774816899748 +890000 ekin = 3.59199164776004 | erot = 4.54716655442247 | epot = -38.5531146541753 | etot = -30.4139564519928 +891000 ekin = 3.4869835078992 | erot = 4.75701182525676 | epot = -38.6580895919222 | etot = -30.4140942587662 +892000 ekin = 3.51562855757933 | erot = 4.92508483334413 | epot = -38.7362622656568 | etot = -30.2955488747333 +893000 ekin = 3.4766111333881 | erot = 5.21569244219365 | epot = -38.7939526432623 | etot = -30.1016490676805 +894000 ekin = 3.33377890272863 | erot = 5.32415823975928 | epot = -38.7809839614906 | etot = -30.1230468190027 +895000 ekin = 3.43478318369578 | erot = 5.410051543616 | epot = -38.7354883491905 | etot = -29.8906536218787 +896000 ekin = 3.35681124753231 | erot = 5.27612600451789 | epot = -38.644144773384 | etot = -30.0112075213338 +897000 ekin = 3.28668538949675 | erot = 5.17803324766013 | epot = -38.5248966927272 | etot = -30.0601780555704 +898000 ekin = 3.28286469703029 | erot = 5.13874374768494 | epot = -38.3749221439187 | etot = -29.9533136992034 +899000 ekin = 3.28106900834711 | erot = 5.02377463132162 | epot = -38.2159550339518 | etot = -29.9111113942831 +900000 ekin = 3.23754877589606 | erot = 4.74128859066625 | epot = -38.0678968923381 | etot = -30.0890595257758 +901000 ekin = 3.13978298302555 | erot = 4.3243129242664 | epot = -37.9137652588163 | etot = -30.4496693515243 +902000 ekin = 3.14110495369385 | erot = 3.63711917032573 | epot = -37.7967183247472 | etot = -31.0184942007276 +903000 ekin = 3.11835106948976 | erot = 3.5835838401184 | epot = -37.7069569192995 | etot = -31.0050220096914 +904000 ekin = 3.07376219479296 | erot = 3.52931006844825 | epot = -37.6597467606241 | etot = -31.0566744973829 +905000 ekin = 3.06812362454372 | erot = 3.78913234205767 | epot = -37.6633180135037 | etot = -30.8060620469023 +906000 ekin = 3.16118254583043 | erot = 3.68210315785564 | epot = -37.7114125889238 | etot = -30.8681268852377 +907000 ekin = 3.05937736690025 | erot = 3.63166351278032 | epot = -37.8094278488435 | etot = -31.118386969163 +908000 ekin = 3.20197665753494 | erot = 3.6441133335068 | epot = -37.8953945586471 | etot = -31.0493045676053 +909000 ekin = 3.13419888287822 | erot = 3.44894287146547 | epot = -37.9553359165693 | etot = -31.3721941622256 +910000 ekin = 3.2011454656304 | erot = 3.42446813676882 | epot = -38.024917947609 | etot = -31.3993043452098 +911000 ekin = 3.183320242491 | erot = 3.30496399638698 | epot = -38.1090485606002 | etot = -31.6207643217223 +912000 ekin = 3.26276595850364 | erot = 3.24471741353574 | epot = -38.2096715613882 | etot = -31.7021881893489 +913000 ekin = 3.2681561913827 | erot = 3.26266624315759 | epot = -38.3821519588598 | etot = -31.8513295243196 +914000 ekin = 3.35412635067755 | erot = 3.33562334375845 | epot = -38.6092123987847 | etot = -31.9194627043487 +915000 ekin = 3.50776663391062 | erot = 3.6091033663435 | epot = -38.8009254120376 | etot = -31.6840554117835 +916000 ekin = 3.5277313901091 | erot = 3.46745309412736 | epot = -38.9707688836112 | etot = -31.9755843993747 +917000 ekin = 3.59076210165264 | erot = 3.41178573512987 | epot = -39.0925719913734 | etot = -32.0900241545909 +918000 ekin = 3.70456853537637 | erot = 3.18226166796491 | epot = -39.1781408185665 | etot = -32.2913106152253 +919000 ekin = 3.78037780426176 | erot = 3.08638967761944 | epot = -39.2569196438486 | etot = -32.3901521619674 +920000 ekin = 3.91060781137684 | erot = 3.28711158692157 | epot = -39.3298863351688 | etot = -32.1321669368704 +921000 ekin = 3.94747979949424 | erot = 3.45337772058887 | epot = -39.3932618134522 | etot = -31.9924042933691 +922000 ekin = 3.94814734356941 | erot = 3.67117615571532 | epot = -39.4429346449514 | etot = -31.8236111456667 +923000 ekin = 3.96148195878582 | erot = 4.16418425189001 | epot = -39.4697891977426 | etot = -31.3441229870668 +924000 ekin = 3.93156231463912 | erot = 4.23364521862771 | epot = -39.4747062603535 | etot = -31.3094987270866 +925000 ekin = 3.98364691406504 | erot = 4.37102519058181 | epot = -39.4559543119553 | etot = -31.1012822073085 +926000 ekin = 3.90165834847865 | erot = 4.5398391765023 | epot = -39.3838686479861 | etot = -30.9423711230052 +927000 ekin = 3.86159556963851 | erot = 4.93409467569006 | epot = -39.3009822835311 | etot = -30.5052920382026 +928000 ekin = 3.88113409255608 | erot = 4.54344659797514 | epot = -39.2237313850886 | etot = -30.7991506945573 +929000 ekin = 3.73601262143371 | erot = 4.54159517313964 | epot = -39.0907845737875 | etot = -30.8131767792141 +930000 ekin = 3.62890283946098 | erot = 4.23223960576937 | epot = -38.9310668930158 | etot = -31.0699244477855 +931000 ekin = 3.51130978751904 | erot = 3.75580234575059 | epot = -38.7496742883208 | etot = -31.4825621550511 +932000 ekin = 3.4360478582467 | erot = 3.85916877458119 | epot = -38.6047820584061 | etot = -31.3095654255782 +933000 ekin = 3.34945134482918 | erot = 4.10711762351073 | epot = -38.510851150919 | etot = -31.0542821825791 +934000 ekin = 3.25407370525901 | erot = 4.02198516513931 | epot = -38.4343657155247 | etot = -31.1583068451264 +935000 ekin = 3.15706754617272 | erot = 3.94213624960972 | epot = -38.3842418910869 | etot = -31.2850380953045 +936000 ekin = 3.00555649828127 | erot = 4.41385590541793 | epot = -38.3669049397814 | etot = -30.9474925360822 +937000 ekin = 2.92065396617262 | erot = 4.74523400801332 | epot = -38.3453538388338 | etot = -30.6794658646479 +938000 ekin = 2.97141948473043 | erot = 4.76974809222722 | epot = -38.3344331957966 | etot = -30.5932656188389 +939000 ekin = 2.94512706992696 | erot = 4.54496818954274 | epot = -38.3244620131108 | etot = -30.8343667536411 +940000 ekin = 2.88288211336379 | erot = 4.33037795313988 | epot = -38.32262444066 | etot = -31.1093643741563 +941000 ekin = 3.0729894973384 | erot = 4.38312166999032 | epot = -38.3472582821346 | etot = -30.8911471148058 +942000 ekin = 3.09399973822793 | erot = 4.23262521183818 | epot = -38.3627707290367 | etot = -31.0361457789706 +943000 ekin = 3.0692834807418 | erot = 4.29810120769341 | epot = -38.3654861580836 | etot = -30.9981014696484 +944000 ekin = 3.05361136554782 | erot = 4.57752136432056 | epot = -38.3891229370226 | etot = -30.7579902071542 +945000 ekin = 3.1053295273393 | erot = 4.63116672909507 | epot = -38.4481824906831 | etot = -30.7116862342487 +946000 ekin = 3.22536073155692 | erot = 4.9775607801974 | epot = -38.5304457687251 | etot = -30.3275242569708 +947000 ekin = 3.22481791886501 | erot = 4.85505897631116 | epot = -38.6306947506549 | etot = -30.5508178554787 +948000 ekin = 3.31258286730489 | erot = 4.40885070504324 | epot = -38.7111926164561 | etot = -30.9897590441079 +949000 ekin = 3.2634175064554 | erot = 4.5080556255622 | epot = -38.7582101439127 | etot = -30.9867370118951 +950000 ekin = 3.38312193033095 | erot = 4.30600402576254 | epot = -38.7909813747404 | etot = -31.1018554186469 +951000 ekin = 3.4587828832488 | erot = 3.92069079490435 | epot = -38.8089483233276 | etot = -31.4294746451744 +952000 ekin = 3.42224118561198 | erot = 3.67807790241698 | epot = -38.8172186174579 | etot = -31.7168995294289 +953000 ekin = 3.5355898130389 | erot = 3.54582501818208 | epot = -38.8376037887756 | etot = -31.7561889575546 +954000 ekin = 3.7408153679097 | erot = 3.65672942044163 | epot = -38.8501623721153 | etot = -31.452617583764 +955000 ekin = 3.71100924365654 | erot = 3.89616377536035 | epot = -38.8864415175113 | etot = -31.2792684984944 +956000 ekin = 3.60593207480462 | erot = 3.6041169004468 | epot = -38.9258365620749 | etot = -31.7157875868235 +957000 ekin = 3.49530434439509 | erot = 3.82410347711554 | epot = -38.946856110473 | etot = -31.6274482889624 +958000 ekin = 3.33025913134877 | erot = 4.09361696296967 | epot = -38.9566069953684 | etot = -31.5327309010499 +959000 ekin = 3.23258633982982 | erot = 4.27749630513793 | epot = -38.9400855462529 | etot = -31.4300029012852 +960000 ekin = 3.31834124707646 | erot = 4.19167538415381 | epot = -38.9006120641386 | etot = -31.3905954329083 +961000 ekin = 3.23354004257472 | erot = 4.33974592386021 | epot = -38.8709462828611 | etot = -31.2976603164261 +962000 ekin = 3.27687420354416 | erot = 4.18251799625536 | epot = -38.8399997192042 | etot = -31.3806075194046 +963000 ekin = 3.18724078299293 | erot = 4.29559449615361 | epot = -38.8215635568147 | etot = -31.3387282776681 +964000 ekin = 3.16628639784342 | erot = 4.17929146419561 | epot = -38.8033314242491 | etot = -31.45775356221 +965000 ekin = 3.23601563824522 | erot = 4.51599223822397 | epot = -38.7801591620089 | etot = -31.0281512855397 +966000 ekin = 3.35348380272848 | erot = 3.96490873951949 | epot = -38.7593006562391 | etot = -31.4409081139911 +967000 ekin = 3.47301428118931 | erot = 3.78771221675296 | epot = -38.7263415939787 | etot = -31.4656150960365 +968000 ekin = 3.5149340684517 | erot = 3.36657292776092 | epot = -38.7364041234236 | etot = -31.854897127211 +969000 ekin = 3.55243037222559 | erot = 3.66068265314151 | epot = -38.7529284526029 | etot = -31.5398154272358 +970000 ekin = 3.63553363347277 | erot = 3.13050605621043 | epot = -38.8016144947092 | etot = -32.035574805026 +971000 ekin = 3.62760421034422 | erot = 3.43775684259623 | epot = -38.8707637872892 | etot = -31.8054027343488 +972000 ekin = 3.66143241862992 | erot = 4.04556663388657 | epot = -38.9794799026745 | etot = -31.272480850158 +973000 ekin = 3.72465898229281 | erot = 3.97416581320678 | epot = -39.0667487302085 | etot = -31.3679239347089 +974000 ekin = 3.99953950913788 | erot = 4.13912764019187 | epot = -39.1431741069699 | etot = -31.0045069576401 +975000 ekin = 4.00465817345125 | erot = 3.9952589646089 | epot = -39.1948973492943 | etot = -31.1949802112341 +976000 ekin = 4.16803719317614 | erot = 4.27607609453617 | epot = -39.2042146461383 | etot = -30.7601013584259 +977000 ekin = 4.27763535208335 | erot = 4.35785374646763 | epot = -39.1647674598219 | etot = -30.529278361271 +978000 ekin = 4.21509832146794 | erot = 3.96978575035236 | epot = -39.0661575270878 | etot = -30.8812734552675 +979000 ekin = 4.11219939771613 | erot = 3.86340161937286 | epot = -38.9126163242263 | etot = -30.9370153071373 +980000 ekin = 4.08548639230655 | erot = 3.71918260809169 | epot = -38.74606503787 | etot = -30.9413960374717 +981000 ekin = 4.02033461236225 | erot = 3.54042819636901 | epot = -38.597187758635 | etot = -31.0364249499038 +982000 ekin = 4.05981657544056 | erot = 3.65178477672051 | epot = -38.4729888125583 | etot = -30.7613874603972 +983000 ekin = 4.15649242216475 | erot = 3.62195027480219 | epot = -38.334259961066 | etot = -30.555817264099 +984000 ekin = 4.1544594314402 | erot = 3.41256983843883 | epot = -38.1946691276125 | etot = -30.6276398577335 +985000 ekin = 3.87659901087172 | erot = 3.4376780504462 | epot = -38.0505436384557 | etot = -30.7362665771378 +986000 ekin = 3.85786856381229 | erot = 3.30334700587324 | epot = -37.8996934133203 | etot = -30.7384778436347 +987000 ekin = 3.87294863787314 | erot = 3.15398232754981 | epot = -37.7929706719646 | etot = -30.7660397065416 +988000 ekin = 3.93790531951915 | erot = 3.08701498108581 | epot = -37.6532967522443 | etot = -30.6283764516394 +989000 ekin = 3.83115351568813 | erot = 3.07802242316603 | epot = -37.5101193189107 | etot = -30.6009433800565 +990000 ekin = 3.81048959043177 | erot = 3.11196082795583 | epot = -37.3832609771669 | etot = -30.4608105587793 +991000 ekin = 3.71517412131507 | erot = 3.09240412040435 | epot = -37.2833659467139 | etot = -30.4757877049945 +992000 ekin = 3.63849701384075 | erot = 2.99887074192591 | epot = -37.1786754428025 | etot = -30.5413076870358 +993000 ekin = 3.63209056043317 | erot = 3.27649085900172 | epot = -37.0906927302529 | etot = -30.182111310818 +994000 ekin = 3.5982839069315 | erot = 3.831697772683 | epot = -37.0255816353104 | etot = -29.5955999556959 +995000 ekin = 3.75927077522078 | erot = 3.45385861701412 | epot = -36.9690811728774 | etot = -29.7559517806425 +996000 ekin = 3.7162823443017 | erot = 3.37243499359166 | epot = -36.9421300931431 | etot = -29.8534127552498 +997000 ekin = 3.60416089411934 | erot = 3.31461433836019 | epot = -36.9528108756411 | etot = -30.0340356431616 +998000 ekin = 3.71457183702544 | erot = 3.42780251384766 | epot = -37.0325234658195 | etot = -29.8901491149464 +999000 ekin = 3.78703773886257 | erot = 3.63993408891207 | epot = -37.1548091593711 | etot = -29.7278373315964 +1000000 ekin = 3.83883486112572 | erot = 3.47192929391945 | epot = -37.2430911050885 | etot = -29.9323269500433 + 1000000 0.10236893 -1.4701186 0.037692055 -1.2847791 5.0290761e-05 64000 +Loop time of 76.6415 on 1 procs for 1000000 steps with 26 atoms + +Performance: 11273.266 tau/day, 13047.762 timesteps/s +99.8% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 68.018 | 68.018 | 68.018 | 0.0 | 88.75 +Bond | 1.5413 | 1.5413 | 1.5413 | 0.0 | 2.01 +Neigh | 0.015138 | 0.015138 | 0.015138 | 0.0 | 0.02 +Comm | 0.35429 | 0.35429 | 0.35429 | 0.0 | 0.46 +Output | 0.23554 | 0.23554 | 0.23554 | 0.0 | 0.31 +Modify | 6.2843 | 6.2843 | 6.2843 | 0.0 | 8.20 +Other | | 0.1933 | | | 0.25 + +Nlocal: 26.0000 ave 26 max 26 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0.00000 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 301.000 ave 301 max 301 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 301 +Ave neighs/atom = 11.576923 +Ave special neighs/atom = 5.0769231 +Neighbor list builds = 1000 +Dangerous builds = 0 + +write_data last_config.${number}.* nocoeff +write_data last_config.4.* nocoeff +System init for write_data ... +#write_restart last_config.${number}.* +Total wall time: 0:01:16 diff --git a/examples/PACKAGES/cgdna/examples/oxDNA2/unique_bp/log.2Jul21.duplex4.4type.g++.4 b/examples/PACKAGES/cgdna/examples/oxDNA2/unique_bp/log.2Jul21.duplex4.4type.g++.4 new file mode 100644 index 0000000000..0151e42c10 --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/oxDNA2/unique_bp/log.2Jul21.duplex4.4type.g++.4 @@ -0,0 +1,1230 @@ +LAMMPS (2 Jul 2021) +variable number equal 4 +variable ofreq equal 1000 +variable efreq equal 1000 + +variable ntype equal 4 + +variable T equal 0.1 +variable rhos equal 0.2 + +units lj + +dimension 3 + +newton on + +boundary p p p + +atom_style hybrid bond ellipsoid oxdna +WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (../atom_vec_hybrid.cpp:157) +atom_modify sort 0 1.0 + +# Pair interactions require lists of neighbours to be calculated +neighbor 2.0 bin +neigh_modify every 10 delay 0 check yes + +read_data data.duplex4.4type +Reading data file ... + orthogonal box = (-20.000000 -20.000000 -20.000000) to (20.000000 20.000000 20.000000) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 26 atoms + reading velocities ... + 26 velocities + scanning bonds ... + 1 = max bonds/atom + 26 ellipsoids + reading bonds ... + 24 bonds +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 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 = 0.001 seconds + read_data CPU = 0.005 seconds + +mass * 3.1575 # sets per-type mass if not in data file +set atom * mass 3.1575 # sets per-atom mass +Setting atom values ... + 26 settings made for mass + +group all type 1 4 +26 atoms in group all + +# oxDNA2 bond interactions - FENE backbone +bond_style oxdna2/fene +bond_coeff * 2.0 0.25 0.7564 +special_bonds lj 0 1 1 +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 1 1 + special bond factors coul: 0 0 0 + 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 = 0.000 seconds + +# 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 0.75 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 0.75 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 + +label loop +variable base loop ${ntype} +variable base loop 4 + variable basemod equal ${base}%4 + variable basemod equal 1%4 + if "${basemod} == 1" then "variable comp equal ${base}+3" "pair_coeff ${base} ${comp} 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" +variable comp equal ${base}+3 +variable comp equal 1+3 +pair_coeff ${base} ${comp} 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 1 ${comp} oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 1 4 oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 + if "${basemod} == 2" then "variable comp equal ${base}+1" "pair_coeff ${base} ${comp} 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" +next base +jump in.duplex4.4type loop +variable base loop ${ntype} +variable base loop 4 + variable basemod equal ${base}%4 + variable basemod equal 2%4 + if "${basemod} == 1" then "variable comp equal ${base}+3" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45" + if "${basemod} == 2" then "variable comp equal ${base}+1" "pair_coeff ${base} ${comp} 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" +variable comp equal ${base}+1 +variable comp equal 2+1 +pair_coeff ${base} ${comp} 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 ${comp} 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 +next base +jump in.duplex4.4type loop +variable base loop ${ntype} +variable base loop 4 + variable basemod equal ${base}%4 + variable basemod equal 3%4 + if "${basemod} == 1" then "variable comp equal ${base}+3" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45" + if "${basemod} == 2" then "variable comp equal ${base}+1" "pair_coeff ${base} ${comp} 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" +next base +jump in.duplex4.4type loop +variable base loop ${ntype} +variable base loop 4 + variable basemod equal ${base}%4 + variable basemod equal 4%4 + if "${basemod} == 1" then "variable comp equal ${base}+3" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45" + if "${basemod} == 2" then "variable comp equal ${base}+1" "pair_coeff ${base} ${comp} 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" +next base +jump in.duplex4.4type loop + +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} ${rhos} 0.815 +pair_coeff * * oxdna2/dh 0.1 ${rhos} 0.815 +pair_coeff * * oxdna2/dh 0.1 0.2 0.815 + +# Langevin dynamics +fix 1 all nve/asphere +fix 2 all langevin ${T} ${T} 2.5 457145 angmom 10 +fix 2 all langevin 0.1 ${T} 2.5 457145 angmom 10 +fix 2 all langevin 0.1 0.1 2.5 457145 angmom 10 + +timestep 1e-5 + +#comm_style tiled +fix 3 all balance 1000 1.03 shift xyz 10 1.03 +comm_modify cutoff 3.8 + +compute quat all property/atom quatw quati quatj quatk + +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}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump out all custom 1000 out.${number}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump out all custom 1000 out.4.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump_modify out sort id +dump_modify out format line "%d %d %d %22.15le %22.15le %22.15le %d %d %d %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le" + +run 1000000 +Neighbor list info ... + update every 10 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 5.6389877 + ghost atom cutoff = 5.6389877 + binsize = 2.8194939, bins = 15 15 15 + 5 neighbor lists, perpetual/occasional/extra = 5 0 0 + (1) pair oxdna2/excv, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard + (2) pair oxdna2/hbond, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (3) pair oxdna2/xstk, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (4) pair oxdna2/coaxstk, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (5) pair oxdna2/dh, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +WARNING: Communication cutoff adjusted to 5.638987723814632 (../comm.cpp:739) +0 ekin = 3.74991604702378 | erot = 3.45272678980464 | epot = -37.3742009011421 | etot = -30.1715580643137 +Per MPI rank memory allocation (min/avg/max) = 9.321 | 9.322 | 9.323 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 0 0.099997761 -1.4717559 0.03428661 -1.2932417 5.6146609e-05 64000 +1000 ekin = 3.92430268570824 | erot = 3.29540971313705 | epot = -37.4816670091169 | etot = -30.2619546102716 +2000 ekin = 3.88644825046428 | erot = 3.58410925014822 | epot = -37.5871874286304 | etot = -30.1166299280179 +3000 ekin = 3.90603224055461 | erot = 3.7820605745286 | epot = -37.7021302921285 | etot = -30.0140374770453 +4000 ekin = 4.02636555552402 | erot = 3.91677901140303 | epot = -37.8027608694504 | etot = -29.8596163025233 +5000 ekin = 4.05442725401043 | erot = 4.07817807460239 | epot = -37.8494362833427 | etot = -29.7168309547299 +6000 ekin = 4.13499768127483 | erot = 4.03873475277248 | epot = -37.8257365098368 | etot = -29.6520040757895 +7000 ekin = 4.08584129662811 | erot = 3.9850289293034 | epot = -37.7447761711061 | etot = -29.6739059451746 +8000 ekin = 4.04473728341538 | erot = 3.70461133282257 | epot = -37.6185211079512 | etot = -29.8691724917133 +9000 ekin = 3.97040375513034 | erot = 3.89171847539017 | epot = -37.4779912856655 | etot = -29.615869055145 +10000 ekin = 4.08064552796876 | erot = 4.10399273710614 | epot = -37.3378150214196 | etot = -29.1531767563447 +11000 ekin = 3.94505548567027 | erot = 4.14758664614568 | epot = -37.2085796341435 | etot = -29.1159375023276 +12000 ekin = 3.88687763742865 | erot = 4.11256727293729 | epot = -37.1168918341091 | etot = -29.1174469237431 +13000 ekin = 3.78376547312033 | erot = 3.94997258779547 | epot = -37.0636475805865 | etot = -29.3299095196707 +14000 ekin = 3.72114827358807 | erot = 3.8386275531307 | epot = -37.053932608354 | etot = -29.4941567816353 +15000 ekin = 3.63885725366143 | erot = 3.37568559083329 | epot = -37.0775134892156 | etot = -30.0629706447209 +16000 ekin = 3.75926862366822 | erot = 3.47832285528774 | epot = -37.1763229835918 | etot = -29.9387315046358 +17000 ekin = 3.80458992549717 | erot = 3.37818714949382 | epot = -37.3270848276042 | etot = -30.1443077526132 +18000 ekin = 3.81685915102047 | erot = 3.82235577807973 | epot = -37.4876996492703 | etot = -29.84848472017 +19000 ekin = 3.80633274630077 | erot = 3.80393283337367 | epot = -37.6386270441083 | etot = -30.0283614644338 +20000 ekin = 3.77027693322166 | erot = 3.97848447130852 | epot = -37.7861726918924 | etot = -30.0374112873623 +21000 ekin = 3.75594248876353 | erot = 3.9040052393667 | epot = -37.9165000666023 | etot = -30.256552338472 +22000 ekin = 3.81729390633802 | erot = 3.70298358069288 | epot = -38.0211478246461 | etot = -30.5008703376152 +23000 ekin = 3.86462773298721 | erot = 3.52903064555356 | epot = -38.0539868057476 | etot = -30.6603284272068 +24000 ekin = 3.84611190496181 | erot = 3.47876891204884 | epot = -38.0524942369902 | etot = -30.7276134199796 +25000 ekin = 3.88431543220182 | erot = 3.80956733596685 | epot = -38.0090041212111 | etot = -30.3151213530425 +26000 ekin = 3.88520717073553 | erot = 4.04667753560885 | epot = -37.9336134642012 | etot = -30.0017287578568 +27000 ekin = 3.83553778749005 | erot = 4.1822230688838 | epot = -37.8633670830473 | etot = -29.8456062266734 +28000 ekin = 3.83638307293675 | erot = 4.13838046178327 | epot = -37.8079901228043 | etot = -29.8332265880843 +29000 ekin = 3.81360349447098 | erot = 4.16358811310883 | epot = -37.7885827024555 | etot = -29.8113910948756 +30000 ekin = 3.89572360919447 | erot = 4.04566996469694 | epot = -37.7874054211311 | etot = -29.8460118472397 +31000 ekin = 3.89393888302725 | erot = 3.55790326104643 | epot = -37.8038131932179 | etot = -30.3519710491442 +32000 ekin = 3.80317271692925 | erot = 3.54273524643289 | epot = -37.8451815180302 | etot = -30.4992735546681 +33000 ekin = 3.78703980355198 | erot = 3.99364624500505 | epot = -37.9406281896735 | etot = -30.1599421411165 +34000 ekin = 3.77142087668814 | erot = 3.88594611308826 | epot = -38.0975843525551 | etot = -30.4402173627787 +35000 ekin = 3.71264930628472 | erot = 3.65225843687428 | epot = -38.2835289304068 | etot = -30.9186211872478 +36000 ekin = 3.74220790707646 | erot = 3.95952222810306 | epot = -38.4596915935923 | etot = -30.7579614584128 +37000 ekin = 3.82423101226182 | erot = 4.44859396622374 | epot = -38.6538277887213 | etot = -30.3810028102358 +38000 ekin = 3.69455547696867 | erot = 4.82722829899239 | epot = -38.8348230288023 | etot = -30.3130392528413 +39000 ekin = 3.59548909658498 | erot = 5.03318978839692 | epot = -38.9632877762134 | etot = -30.3346088912315 +40000 ekin = 3.72390826726257 | erot = 4.77008246177612 | epot = -39.0432740898074 | etot = -30.5492833607687 +41000 ekin = 3.7184513028698 | erot = 4.66721188475367 | epot = -39.0678678855714 | etot = -30.6822046979479 +42000 ekin = 3.54696055158215 | erot = 4.50731751167309 | epot = -39.0616854007739 | etot = -31.0074073375186 +43000 ekin = 3.57495163768253 | erot = 4.94852093613527 | epot = -39.0169365666546 | etot = -30.4934639928368 +44000 ekin = 3.52915394890511 | erot = 5.14481752350043 | epot = -38.9320102816113 | etot = -30.2580388092058 +45000 ekin = 3.36103362047068 | erot = 5.30737062665214 | epot = -38.8074049309155 | etot = -30.1390006837927 +46000 ekin = 3.33204426677162 | erot = 4.63880623753686 | epot = -38.6602813061651 | etot = -30.6894308018567 +47000 ekin = 3.3454696016767 | erot = 4.07237976376904 | epot = -38.5241501078279 | etot = -31.1063007423822 +48000 ekin = 3.40049787952109 | erot = 4.05251615432415 | epot = -38.3938498073684 | etot = -30.9408357735232 +49000 ekin = 3.31008896923646 | erot = 4.20737258711353 | epot = -38.2514760468931 | etot = -30.7340144905431 +50000 ekin = 3.27384446847297 | erot = 3.84861240213725 | epot = -38.0781706006621 | etot = -30.9557137300519 +51000 ekin = 3.28837845708164 | erot = 4.03176750511312 | epot = -37.91245244037 | etot = -30.5923064781752 +52000 ekin = 3.32612610774242 | erot = 3.69449114481266 | epot = -37.7461543084422 | etot = -30.7255370558871 +53000 ekin = 3.24704253260759 | erot = 3.82351300738073 | epot = -37.5996085904177 | etot = -30.5290530504294 +54000 ekin = 3.28722266262309 | erot = 3.86366065026162 | epot = -37.4297798097099 | etot = -30.2788964968252 +55000 ekin = 3.24079189906268 | erot = 3.69908024112645 | epot = -37.2469422361785 | etot = -30.3070700959894 +56000 ekin = 3.18312456980309 | erot = 3.4713329715515 | epot = -37.0860684089786 | etot = -30.4316108676241 +57000 ekin = 3.22541795737972 | erot = 3.05594699251095 | epot = -36.9568071104524 | etot = -30.6754421605617 +58000 ekin = 3.32107899021709 | erot = 2.99608132055998 | epot = -36.8451019319947 | etot = -30.5279416212176 +59000 ekin = 3.37756033387522 | erot = 3.02468556348912 | epot = -36.7527120143503 | etot = -30.3504661169859 +60000 ekin = 3.37838518206593 | erot = 2.80486585978148 | epot = -36.6500489307867 | etot = -30.4667978889392 +61000 ekin = 3.42593058259813 | erot = 2.57336693961351 | epot = -36.5598996921937 | etot = -30.5606021699821 +62000 ekin = 3.38330194206299 | erot = 2.48716523240096 | epot = -36.4917506706074 | etot = -30.6212834961435 +63000 ekin = 3.23944564751904 | erot = 2.68514269262914 | epot = -36.4581690118124 | etot = -30.5335806716642 +64000 ekin = 3.1285734084237 | erot = 2.81379000215892 | epot = -36.4694531808167 | etot = -30.5270897702341 +65000 ekin = 3.09729001722782 | erot = 2.97796742393485 | epot = -36.4999099304855 | etot = -30.4246524893228 +66000 ekin = 3.0253262521451 | erot = 2.98352661182229 | epot = -36.5477137383998 | etot = -30.5388608744324 +67000 ekin = 3.14798260660732 | erot = 3.20065089850766 | epot = -36.632076278664 | etot = -30.283442773549 +68000 ekin = 3.28121216444374 | erot = 3.27703862715895 | epot = -36.7797333797322 | etot = -30.2214825881296 +69000 ekin = 3.391098638729 | erot = 3.49453676740748 | epot = -36.9477169900693 | etot = -30.0620815839328 +70000 ekin = 3.52145416968697 | erot = 3.19663795891383 | epot = -37.1459833247571 | etot = -30.4278911961563 +71000 ekin = 3.72588366820861 | erot = 3.11523594110609 | epot = -37.3394708863319 | etot = -30.4983512770172 +72000 ekin = 3.87053189634938 | erot = 3.51504753627337 | epot = -37.5837173340765 | etot = -30.1981379014537 +73000 ekin = 4.04353464507253 | erot = 3.57819581965 | epot = -37.8491002809692 | etot = -30.2273698162467 +74000 ekin = 4.21655599164692 | erot = 3.67972843708669 | epot = -38.0370200626718 | etot = -30.1407356339382 +75000 ekin = 4.27518037345521 | erot = 3.50148075250718 | epot = -38.1503543696651 | etot = -30.3736932437027 +76000 ekin = 4.3926037838371 | erot = 3.17711135808543 | epot = -38.226977923484 | etot = -30.6572627815614 +77000 ekin = 4.46694156592382 | erot = 3.28356630286398 | epot = -38.2567512319257 | etot = -30.5062433631379 +78000 ekin = 4.58031785764155 | erot = 3.27581240698071 | epot = -38.2501645622443 | etot = -30.3940342976221 +79000 ekin = 4.74132912230465 | erot = 3.40062659497672 | epot = -38.2259226034579 | etot = -30.0839668861765 +80000 ekin = 4.84478519554004 | erot = 3.56980153308305 | epot = -38.1476686101295 | etot = -29.7330818815064 +81000 ekin = 4.71163727716959 | erot = 3.65201658810481 | epot = -38.0489180007763 | etot = -29.6852641355019 +82000 ekin = 4.6231089457345 | erot = 3.61128178949376 | epot = -37.9515873690418 | etot = -29.7171966338136 +83000 ekin = 4.53890753637784 | erot = 3.79707688079965 | epot = -37.8589639327866 | etot = -29.5229795156091 +84000 ekin = 4.51952558800252 | erot = 3.75897913437647 | epot = -37.8043394039476 | etot = -29.5258346815686 +85000 ekin = 4.44986224636033 | erot = 4.10169839029418 | epot = -37.7952059629823 | etot = -29.2436453263278 +86000 ekin = 4.40335859262163 | erot = 4.1830315863789 | epot = -37.8405946712624 | etot = -29.2542044922618 +87000 ekin = 4.34352629789851 | erot = 4.00093225674517 | epot = -37.898177567682 | etot = -29.5537190130383 +88000 ekin = 4.39692532206231 | erot = 3.88765396717278 | epot = -37.9120170018269 | etot = -29.6274377125919 +89000 ekin = 4.35895407807686 | erot = 4.06877052706293 | epot = -37.8812041939536 | etot = -29.4534795888138 +90000 ekin = 4.2071551167368 | erot = 3.96880041117194 | epot = -37.8268382933969 | etot = -29.6508827654882 +91000 ekin = 4.22021993231722 | erot = 4.12841045745293 | epot = -37.7475084891388 | etot = -29.3988780993687 +92000 ekin = 4.13264986882769 | erot = 3.86635436032361 | epot = -37.6428932571545 | etot = -29.6438890280032 +93000 ekin = 4.05697056146709 | erot = 3.48249980793531 | epot = -37.5034004108467 | etot = -29.9639300414443 +94000 ekin = 3.85560920909802 | erot = 3.51617278195618 | epot = -37.3716848222182 | etot = -29.999902831164 +95000 ekin = 3.70696167824248 | erot = 3.74539992686897 | epot = -37.2425364302771 | etot = -29.7901748251656 +96000 ekin = 3.64541489153293 | erot = 3.55177042583762 | epot = -37.1071295289262 | etot = -29.9099442115556 +97000 ekin = 3.59427366044318 | erot = 3.58237376190948 | epot = -36.990331249798 | etot = -29.8136838274454 +98000 ekin = 3.36609732779909 | erot = 3.78920076230077 | epot = -36.8893462899051 | etot = -29.7340481998052 +99000 ekin = 3.24308716626529 | erot = 3.98439513504793 | epot = -36.7958275145338 | etot = -29.5683452132205 +100000 ekin = 3.10105716620534 | erot = 3.88380514199007 | epot = -36.7237148853891 | etot = -29.7388525771937 +101000 ekin = 3.0539281420833 | erot = 3.92712981026617 | epot = -36.7019624525075 | etot = -29.720904500158 +102000 ekin = 3.21793305977278 | erot = 4.11601242104548 | epot = -36.7682713932651 | etot = -29.4343259124469 +103000 ekin = 3.29518049820534 | erot = 4.13622147772537 | epot = -36.8839850328144 | etot = -29.4525830568837 +104000 ekin = 3.38349143563989 | erot = 4.11834556660366 | epot = -37.0170458924467 | etot = -29.5152088902031 +105000 ekin = 3.43063719220731 | erot = 4.19281995644328 | epot = -37.1501255032183 | etot = -29.5266683545677 +106000 ekin = 3.39305878697925 | erot = 4.59139499879988 | epot = -37.2962927183006 | etot = -29.3118389325215 +107000 ekin = 3.49611625167404 | erot = 4.42190170056934 | epot = -37.429825379218 | etot = -29.5118074269746 +108000 ekin = 3.59165643487548 | erot = 4.73333858652907 | epot = -37.4821370449025 | etot = -29.1571420234979 +109000 ekin = 3.59878557010273 | erot = 5.08720641062768 | epot = -37.4454225962912 | etot = -28.7594306155607 +110000 ekin = 3.52607850054496 | erot = 4.92743402067516 | epot = -37.33464551381 | etot = -28.8811329925899 +111000 ekin = 3.52196404281898 | erot = 4.48970120472513 | epot = -37.2166378630308 | etot = -29.2049726154866 +112000 ekin = 3.64094551226764 | erot = 4.18578082474288 | epot = -37.1356107687899 | etot = -29.3088844317794 +113000 ekin = 3.59908785035481 | erot = 3.81929848767576 | epot = -37.1563156196511 | etot = -29.7379292816205 +114000 ekin = 3.73247165614536 | erot = 3.71912191326134 | epot = -37.1841072802385 | etot = -29.7325137108319 +115000 ekin = 3.81386546938822 | erot = 3.49889872890813 | epot = -37.2616543115736 | etot = -29.9488901132773 +116000 ekin = 4.05829999340879 | erot = 3.583906655014 | epot = -37.400300568259 | etot = -29.7580939198362 +117000 ekin = 4.2755011092504 | erot = 3.79076820440129 | epot = -37.5923004712666 | etot = -29.5260311576149 +118000 ekin = 4.45490103530211 | erot = 3.7791518579582 | epot = -37.7846946186124 | etot = -29.5506417253521 +119000 ekin = 4.58790399115629 | erot = 3.86870152715712 | epot = -37.9811558924432 | etot = -29.5245503741297 +120000 ekin = 4.92259141545339 | erot = 3.84940365834989 | epot = -38.1382043293411 | etot = -29.3662092555378 +121000 ekin = 5.13183269148587 | erot = 4.03705087488501 | epot = -38.2560800244006 | etot = -29.0871964580297 +122000 ekin = 5.17140868558149 | erot = 3.61810962674126 | epot = -38.3381390234361 | etot = -29.5486207111134 +123000 ekin = 5.28384467069883 | erot = 4.14897954513985 | epot = -38.3803925391065 | etot = -28.9475683232678 +124000 ekin = 5.45144965935765 | erot = 3.74948516195918 | epot = -38.4152715166926 | etot = -29.2143366953758 +125000 ekin = 5.49907232704439 | erot = 3.62957174075199 | epot = -38.4698081948493 | etot = -29.3411641270529 +126000 ekin = 5.8127555292288 | erot = 3.50370762045619 | epot = -38.5369283444353 | etot = -29.2204651947503 +127000 ekin = 5.71810535961404 | erot = 3.50153411217259 | epot = -38.6097648991191 | etot = -29.3901254273324 +128000 ekin = 5.59769610955136 | erot = 2.99726680348461 | epot = -38.6545287261793 | etot = -30.0595658131433 +129000 ekin = 5.5165718206709 | erot = 3.37515224045301 | epot = -38.6909141535705 | etot = -29.7991900924466 +130000 ekin = 5.46626997343509 | erot = 3.77525421867709 | epot = -38.7059148210798 | etot = -29.4643906289676 +131000 ekin = 5.36987741440168 | erot = 3.92459463488603 | epot = -38.6781199948589 | etot = -29.3836479455712 +132000 ekin = 5.13704854269979 | erot = 3.89365302265496 | epot = -38.6113331110922 | etot = -29.5806315457375 +133000 ekin = 5.04851208372161 | erot = 4.17613618410271 | epot = -38.4969113589743 | etot = -29.2722630911499 +134000 ekin = 4.96335667475928 | erot = 4.28428652813699 | epot = -38.3084161100388 | etot = -29.0607729071425 +135000 ekin = 4.67485522816786 | erot = 3.71485446936997 | epot = -38.043760165967 | etot = -29.6540504684292 +136000 ekin = 4.48906299160435 | erot = 4.19015103736174 | epot = -37.7533241067268 | etot = -29.0741100777607 +137000 ekin = 4.31371561077628 | erot = 3.47925724303279 | epot = -37.4739407743091 | etot = -29.6809679205001 +138000 ekin = 3.96696543473046 | erot = 3.71675428283144 | epot = -37.2042587721449 | etot = -29.520539054583 +139000 ekin = 3.59101315513257 | erot = 3.64278698721023 | epot = -36.9457852108065 | etot = -29.7119850684637 +140000 ekin = 3.44095423425056 | erot = 3.49830537198601 | epot = -36.7203613080885 | etot = -29.7811017018519 +141000 ekin = 3.36296546737416 | erot = 3.56983741924016 | epot = -36.496476745137 | etot = -29.5636738585227 +142000 ekin = 3.18252441669298 | erot = 3.32935464682707 | epot = -36.324475892532 | etot = -29.812596829012 +143000 ekin = 3.18465930443875 | erot = 3.56170045589758 | epot = -36.2215210957517 | etot = -29.4751613354154 +144000 ekin = 3.08106725409761 | erot = 3.50261030291577 | epot = -36.151244725806 | etot = -29.5675671687926 +145000 ekin = 3.0809377636579 | erot = 3.51948185643664 | epot = -36.0863085456325 | etot = -29.4858889255379 +146000 ekin = 3.02030159479372 | erot = 3.37397305462396 | epot = -36.0845314152705 | etot = -29.6902567658529 +147000 ekin = 3.04139072985625 | erot = 3.36603954258544 | epot = -36.1557232229402 | etot = -29.7482929504985 +148000 ekin = 3.14853067203546 | erot = 3.14562859809661 | epot = -36.2494960139436 | etot = -29.9553367438116 +149000 ekin = 3.18195150813254 | erot = 3.58071760906396 | epot = -36.3477640598877 | etot = -29.5850949426912 +150000 ekin = 3.21133048799954 | erot = 3.85389957660273 | epot = -36.4132627454726 | etot = -29.3480326808703 +151000 ekin = 3.34144104231994 | erot = 3.4939153763212 | epot = -36.478294453089 | etot = -29.6429380344479 +152000 ekin = 3.38469121090087 | erot = 3.35926284582863 | epot = -36.5578474424846 | etot = -29.8138933857551 +153000 ekin = 3.52527639525619 | erot = 3.56811727016302 | epot = -36.6674257186119 | etot = -29.5740320531927 +154000 ekin = 3.77924799771019 | erot = 3.52145795256778 | epot = -36.762260192104 | etot = -29.4615542418261 +155000 ekin = 3.83418008764597 | erot = 3.28305394597542 | epot = -36.8282659682366 | etot = -29.7110319346152 +156000 ekin = 3.87517167307501 | erot = 2.75621015438911 | epot = -36.8507311290658 | etot = -30.2193493016017 +157000 ekin = 3.89846784481905 | erot = 3.03513966490474 | epot = -36.8490467787065 | etot = -29.9154392689827 +158000 ekin = 3.86372390524152 | erot = 3.067331408384 | epot = -36.8143502444314 | etot = -29.8832949308059 +159000 ekin = 3.8756082258688 | erot = 2.72238394226933 | epot = -36.772006665376 | etot = -30.1740144972379 +160000 ekin = 3.816595406495 | erot = 2.7916288304199 | epot = -36.7456092138712 | etot = -30.1373849769563 +161000 ekin = 3.90364665450467 | erot = 2.85891130626936 | epot = -36.6767188031102 | etot = -29.9141608423362 +162000 ekin = 3.93432840871765 | erot = 3.23277686088016 | epot = -36.6068502811304 | etot = -29.4397450115325 +163000 ekin = 3.97425577903384 | erot = 2.70754263327067 | epot = -36.5720643915927 | etot = -29.8902659792882 +164000 ekin = 3.91949827572841 | erot = 3.0566880418144 | epot = -36.581283859358 | etot = -29.6050975418151 +165000 ekin = 3.9942517956167 | erot = 3.29785069907587 | epot = -36.6379374004759 | etot = -29.3458349057833 +166000 ekin = 4.02904533815552 | erot = 3.36634066781836 | epot = -36.7340868254039 | etot = -29.33870081943 +167000 ekin = 4.03733260337014 | erot = 3.51733984448515 | epot = -36.8476519248274 | etot = -29.2929794769721 +168000 ekin = 4.01641387278363 | erot = 3.37538682559175 | epot = -36.971098022016 | etot = -29.5792973236406 +169000 ekin = 3.94799788750035 | erot = 3.38842418926848 | epot = -37.1207420196436 | etot = -29.7843199428747 +170000 ekin = 3.98944239104564 | erot = 3.56779767670635 | epot = -37.292260024934 | etot = -29.735019957182 +171000 ekin = 4.04980262307328 | erot = 3.8730831046424 | epot = -37.4956434312018 | etot = -29.5727577034861 +172000 ekin = 4.10498686245119 | erot = 4.24595756362535 | epot = -37.6879527015218 | etot = -29.3370082754453 +173000 ekin = 4.12919710204917 | erot = 4.28575123018794 | epot = -37.8940672883491 | etot = -29.479118956112 +174000 ekin = 4.04607401980725 | erot = 4.41784593637421 | epot = -38.1063274639935 | etot = -29.642407507812 +175000 ekin = 4.13007220306937 | erot = 4.3967913469306 | epot = -38.3139522350313 | etot = -29.7870886850313 +176000 ekin = 4.1414636964047 | erot = 4.25565002500116 | epot = -38.5085743578727 | etot = -30.1114606364668 +177000 ekin = 4.33605278083852 | erot = 4.58687123058771 | epot = -38.663345411644 | etot = -29.7404214002177 +178000 ekin = 4.3268891648432 | erot = 4.50454813785607 | epot = -38.7700089206451 | etot = -29.9385716179458 +179000 ekin = 4.39331384776191 | erot = 4.88121292734115 | epot = -38.8147888868657 | etot = -29.5402621117627 +180000 ekin = 4.36409495919781 | erot = 4.62653667682595 | epot = -38.7920356589674 | etot = -29.8014040229436 +181000 ekin = 4.40002739116619 | erot = 4.26572305349555 | epot = -38.732090098002 | etot = -30.0663396533403 +182000 ekin = 4.38584471768798 | erot = 4.03958660380944 | epot = -38.6652721860918 | etot = -30.2398408645944 +183000 ekin = 4.38872118980235 | erot = 4.03920994265157 | epot = -38.5494953603399 | etot = -30.121564227886 +184000 ekin = 4.58261674670928 | erot = 4.09854761999429 | epot = -38.385824841967 | etot = -29.7046604752634 +185000 ekin = 4.61324410405523 | erot = 4.15998485211153 | epot = -38.1895073749228 | etot = -29.416278418756 +186000 ekin = 4.58712030480541 | erot = 3.80292929559516 | epot = -37.9691363595882 | etot = -29.5790867591876 +187000 ekin = 4.49704057160018 | erot = 3.79953063209063 | epot = -37.7563677349906 | etot = -29.4597965312998 +188000 ekin = 4.67801335458731 | erot = 3.94614018085653 | epot = -37.5596730791519 | etot = -28.9355195437081 +189000 ekin = 4.72635028851209 | erot = 3.97986342680415 | epot = -37.3737961852725 | etot = -28.6675824699563 +190000 ekin = 4.7042288678312 | erot = 3.76567525080941 | epot = -37.196832874262 | etot = -28.7269287556214 +191000 ekin = 4.76615905270403 | erot = 4.11771710042025 | epot = -37.0524866708229 | etot = -28.1686105176986 +192000 ekin = 4.66334615993905 | erot = 4.32180108624872 | epot = -36.9281089002537 | etot = -27.9429616540659 +193000 ekin = 4.54227272612665 | erot = 4.37403333624804 | epot = -36.8106507982267 | etot = -27.894344735852 +194000 ekin = 4.462583886268 | erot = 4.57094153868338 | epot = -36.7126835627942 | etot = -27.6791581378429 +195000 ekin = 4.26009039309661 | erot = 5.10893274622673 | epot = -36.6717506302939 | etot = -27.3027274909705 +196000 ekin = 4.24016895096413 | erot = 4.95101320260786 | epot = -36.6607739952153 | etot = -27.4695918416433 +197000 ekin = 4.07555507933054 | erot = 5.3373115761178 | epot = -36.6886082622519 | etot = -27.2757416068035 +198000 ekin = 3.98091713951368 | erot = 5.37374733968393 | epot = -36.7238260637148 | etot = -27.3691615845172 +199000 ekin = 4.0006733079207 | erot = 5.36035180423053 | epot = -36.7643724815872 | etot = -27.403347369436 +200000 ekin = 3.91652525767982 | erot = 4.88675678602831 | epot = -36.7730308398529 | etot = -27.9697487961448 +201000 ekin = 3.81609915882208 | erot = 4.31400854830159 | epot = -36.7481890160651 | etot = -28.6180813089414 +202000 ekin = 3.71932569397591 | erot = 4.38569878861434 | epot = -36.6956778034205 | etot = -28.5906533208303 +203000 ekin = 3.6429062307207 | erot = 4.3750378945926 | epot = -36.6304609598585 | etot = -28.6125168345452 +204000 ekin = 3.52854777039972 | erot = 4.29732321046263 | epot = -36.5744389849187 | etot = -28.7485680040564 +205000 ekin = 3.47688319826114 | erot = 4.05205396768161 | epot = -36.531456554712 | etot = -29.0025193887692 +206000 ekin = 3.57867350058512 | erot = 4.2868191467488 | epot = -36.5152410045852 | etot = -28.6497483572513 +207000 ekin = 3.67789472949123 | erot = 4.07649115773256 | epot = -36.4807964879222 | etot = -28.7264106006985 +208000 ekin = 3.75162300302636 | erot = 3.99412890438549 | epot = -36.4719013777705 | etot = -28.7261494703586 +209000 ekin = 3.82882555476977 | erot = 4.07806686544388 | epot = -36.5274965379165 | etot = -28.6206041177029 +210000 ekin = 3.9458995738135 | erot = 4.05524037388635 | epot = -36.6356567037899 | etot = -28.6345167560901 +211000 ekin = 4.07654365300251 | erot = 3.99406586158705 | epot = -36.7715123193756 | etot = -28.7009028047861 +212000 ekin = 4.28409313331832 | erot = 4.41351434873083 | epot = -36.9240266223076 | etot = -28.2264191402585 +213000 ekin = 4.49200123945991 | erot = 4.57752549048093 | epot = -37.0744914076607 | etot = -28.0049646777198 +214000 ekin = 4.68170470060552 | erot = 4.83486386570226 | epot = -37.2372407583265 | etot = -27.7206721920187 +215000 ekin = 4.98081379617907 | erot = 4.46606343482571 | epot = -37.4068324828893 | etot = -27.9599552518845 +216000 ekin = 5.16729766417649 | erot = 4.60318830168464 | epot = -37.546455570517 | etot = -27.7759696046559 +217000 ekin = 5.38386929678543 | erot = 4.77752494373566 | epot = -37.6405601527457 | etot = -27.4791659122246 +218000 ekin = 5.7058164504652 | erot = 4.70370884810736 | epot = -37.698401969983 | etot = -27.2888766714105 +219000 ekin = 5.88600523163575 | erot = 4.58694924042826 | epot = -37.7125786046513 | etot = -27.2396241325873 +220000 ekin = 6.15427965488963 | erot = 4.42931316972489 | epot = -37.6846020761394 | etot = -27.1010092515249 +221000 ekin = 6.20955938015943 | erot = 4.54001725187623 | epot = -37.6213945439905 | etot = -26.8718179119549 +222000 ekin = 6.24568472622515 | erot = 4.97311797105802 | epot = -37.5132484834206 | etot = -26.2944457861374 +223000 ekin = 6.23087495739475 | erot = 4.87026240860754 | epot = -37.4093126450282 | etot = -26.3081752790259 +224000 ekin = 6.34215727178104 | erot = 4.95416073100343 | epot = -37.3138628835635 | etot = -26.017544880779 +225000 ekin = 6.34418551658282 | erot = 4.97197547495999 | epot = -37.2296241301023 | etot = -25.9134631385595 +226000 ekin = 6.27234146176753 | erot = 4.712320761698 | epot = -37.16490911443 | etot = -26.1802468909645 +227000 ekin = 6.29782050547387 | erot = 4.64279996368984 | epot = -37.1521034204924 | etot = -26.2114829513287 +228000 ekin = 6.45215375342329 | erot = 4.66543105642573 | epot = -37.1176036705896 | etot = -26.0000188607406 +229000 ekin = 6.57609932445413 | erot = 4.31104294387352 | epot = -37.0319087568376 | etot = -26.1447664885099 +230000 ekin = 6.3941596764924 | erot = 4.16613500609599 | epot = -36.9020701489014 | etot = -26.341775466313 +231000 ekin = 6.06981997767513 | erot = 4.16164382030047 | epot = -36.7672531588279 | etot = -26.5357893608523 +232000 ekin = 6.07851417086582 | erot = 3.92614169635025 | epot = -36.6287349588706 | etot = -26.6240790916545 +233000 ekin = 5.86578448983374 | erot = 3.89415959164517 | epot = -36.465034335415 | etot = -26.7050902539361 +234000 ekin = 5.66525736866247 | erot = 3.89419060194184 | epot = -36.3317105619283 | etot = -26.772262591324 +235000 ekin = 5.45947253618382 | erot = 3.51915643493605 | epot = -36.1877403763664 | etot = -27.2091114052465 +236000 ekin = 5.23839596197748 | erot = 3.35080370425763 | epot = -36.0601413821509 | etot = -27.4709417159157 +237000 ekin = 5.11015038693027 | erot = 3.41418634041097 | epot = -35.9797234474552 | etot = -27.455386720114 +238000 ekin = 5.07705507560246 | erot = 3.55422258848944 | epot = -35.9558941013165 | etot = -27.3246164372246 +239000 ekin = 5.11036683512567 | erot = 3.60903830571379 | epot = -35.9686036709486 | etot = -27.2491985301092 +240000 ekin = 5.05273101840451 | erot = 3.85355249273515 | epot = -36.0380166955248 | etot = -27.1317331843852 +241000 ekin = 5.09369536459292 | erot = 3.6433800043733 | epot = -36.1343234897539 | etot = -27.3972481207877 +242000 ekin = 5.26488817621227 | erot = 4.01055195692897 | epot = -36.2412063129141 | etot = -26.9657661797729 +243000 ekin = 5.23195261672929 | erot = 4.46546566729833 | epot = -36.345605429643 | etot = -26.6481871456153 +244000 ekin = 5.22638739434401 | erot = 4.31088904489896 | epot = -36.4415840114135 | etot = -26.9043075721705 +245000 ekin = 5.44853137039486 | erot = 4.17607977278288 | epot = -36.5182986507189 | etot = -26.8936875075411 +246000 ekin = 5.51456970399734 | erot = 3.7459544203853 | epot = -36.5760003166761 | etot = -27.3154761922935 +247000 ekin = 5.60809096899872 | erot = 4.15307717654149 | epot = -36.6102851986096 | etot = -26.8491170530694 +248000 ekin = 5.44607700345041 | erot = 4.00137483235449 | epot = -36.6173189081378 | etot = -27.1698670723329 +249000 ekin = 5.39824066997391 | erot = 4.00527284085302 | epot = -36.6178595818604 | etot = -27.2143460710335 +250000 ekin = 5.40591864200621 | erot = 3.83152692098389 | epot = -36.5913298844141 | etot = -27.3538843214239 +251000 ekin = 5.42515843147756 | erot = 3.74120297831872 | epot = -36.5372880481644 | etot = -27.3709266383681 +252000 ekin = 5.4712575658911 | erot = 3.93923600749343 | epot = -36.4718103145524 | etot = -27.0613167411679 +253000 ekin = 5.45280164405796 | erot = 4.07788577485834 | epot = -36.3971958399354 | etot = -26.8665084210191 +254000 ekin = 5.351360104931 | erot = 4.05065697891534 | epot = -36.3208515747331 | etot = -26.9188344908867 +255000 ekin = 5.26929844479126 | erot = 3.99546469631013 | epot = -36.2503502909171 | etot = -26.9855871498158 +256000 ekin = 5.28023678974981 | erot = 4.22040986008114 | epot = -36.1946445254556 | etot = -26.6939978756247 +257000 ekin = 5.06048081748237 | erot = 4.23177072887926 | epot = -36.1310700373981 | etot = -26.8388184910365 +258000 ekin = 5.04266904507291 | erot = 4.32321520327971 | epot = -36.0647093578756 | etot = -26.6988251095229 +259000 ekin = 4.83091830266356 | erot = 4.34656742782584 | epot = -36.0089991272069 | etot = -26.8315133967175 +260000 ekin = 4.836699911676 | erot = 4.25709648660297 | epot = -35.96970369746 | etot = -26.875907299181 +261000 ekin = 4.77396719262991 | erot = 4.0929221497623 | epot = -35.9054139064718 | etot = -27.0385245640796 +262000 ekin = 4.6660127085841 | erot = 3.73102576614632 | epot = -35.8157479345105 | etot = -27.4187094597801 +263000 ekin = 4.58027061960237 | erot = 3.74679758350867 | epot = -35.7631254737833 | etot = -27.4360572706722 +264000 ekin = 4.65921569864907 | erot = 3.90501973343979 | epot = -35.7356757776858 | etot = -27.1714403455969 +265000 ekin = 4.67586149937357 | erot = 3.94654925905527 | epot = -35.7049387943769 | etot = -27.0825280359481 +266000 ekin = 4.69584694538616 | erot = 3.98055672084523 | epot = -35.6673176149281 | etot = -26.9909139486967 +267000 ekin = 4.78499421533014 | erot = 4.0364816915833 | epot = -35.6392507408913 | etot = -26.8177748339778 +268000 ekin = 4.84316914009132 | erot = 3.9986077800244 | epot = -35.6448334716871 | etot = -26.8030565515714 +269000 ekin = 4.90837806472402 | erot = 4.04652570535906 | epot = -35.6496420701673 | etot = -26.6947383000842 +270000 ekin = 4.78579400655356 | erot = 4.34179455226934 | epot = -35.6115561484025 | etot = -26.4839675895796 +271000 ekin = 4.85153732395834 | erot = 3.76641259729514 | epot = -35.613775306659 | etot = -26.9958253854055 +272000 ekin = 4.97803664593813 | erot = 4.19853764559888 | epot = -35.66422567808 | etot = -26.487651386543 +273000 ekin = 4.99431287425886 | erot = 4.16775756950246 | epot = -35.7125500141237 | etot = -26.5504795703624 +274000 ekin = 5.02755533075327 | erot = 4.06015777810426 | epot = -35.7335253506941 | etot = -26.6458122418365 +275000 ekin = 4.96372481963275 | erot = 4.27522667590852 | epot = -35.7375976828865 | etot = -26.4986461873452 +276000 ekin = 5.07934127118678 | erot = 4.03884457577036 | epot = -35.7684807851686 | etot = -26.6502949382115 +277000 ekin = 5.11065676525152 | erot = 3.89593355388357 | epot = -35.8299825238668 | etot = -26.8233922047317 +278000 ekin = 5.14434493464948 | erot = 4.10431801630069 | epot = -35.9156424264978 | etot = -26.6669794755476 +279000 ekin = 5.13854043459747 | erot = 3.33687958464002 | epot = -35.9567280939811 | etot = -27.4813080747437 +280000 ekin = 5.13698711985543 | erot = 3.1321095347802 | epot = -35.9663254349012 | etot = -27.6972287802656 +281000 ekin = 5.12014323326354 | erot = 3.01072130069868 | epot = -35.9687821467586 | etot = -27.8379176127964 +282000 ekin = 5.0748729819616 | erot = 2.78222371236629 | epot = -35.9666224009213 | etot = -28.1095257065934 +283000 ekin = 4.93728532174382 | erot = 2.51682526487889 | epot = -36.0092096947433 | etot = -28.5550991081205 +284000 ekin = 5.10799487537326 | erot = 2.34406164243711 | epot = -36.0766867016223 | etot = -28.6246301838119 +285000 ekin = 5.21438921802967 | erot = 2.42355410917311 | epot = -36.1686025783611 | etot = -28.5306592511584 +286000 ekin = 5.22674428893558 | erot = 2.43127546535952 | epot = -36.2811716154217 | etot = -28.6231518611266 +287000 ekin = 5.42842235635899 | erot = 2.80110266939532 | epot = -36.3926299688269 | etot = -28.1631049430726 +288000 ekin = 5.53841609379804 | erot = 3.04198571498546 | epot = -36.5118610231694 | etot = -27.9314592143859 +289000 ekin = 5.3467040301105 | erot = 3.09938875481675 | epot = -36.6304827875393 | etot = -28.184390002612 +290000 ekin = 5.34231674745426 | erot = 3.31160144161375 | epot = -36.7456392368754 | etot = -28.0917210478074 +291000 ekin = 5.36188526202177 | erot = 3.45917476353394 | epot = -36.8302537236161 | etot = -28.0091936980603 +292000 ekin = 5.47780509141152 | erot = 3.77906726321804 | epot = -36.8842491471654 | etot = -27.6273767925359 +293000 ekin = 5.28302000096844 | erot = 3.57818629599035 | epot = -36.8949841799423 | etot = -28.0337778829835 +294000 ekin = 5.30853543438815 | erot = 3.56263204697584 | epot = -36.8825736697856 | etot = -28.0114061884216 +295000 ekin = 5.20536069491162 | erot = 3.77206495855666 | epot = -36.8703913967998 | etot = -27.8929657433315 +296000 ekin = 5.16948391824595 | erot = 3.64242202500107 | epot = -36.8524591521914 | etot = -28.0405532089444 +297000 ekin = 5.14948698293416 | erot = 3.5630007131842 | epot = -36.8077681088433 | etot = -28.095280412725 +298000 ekin = 5.07831718808015 | erot = 3.56647326916591 | epot = -36.7441951556035 | etot = -28.0994046983574 +299000 ekin = 5.07638833142119 | erot = 3.33911289208736 | epot = -36.7050879472261 | etot = -28.2895867237176 +300000 ekin = 5.03413727775465 | erot = 3.74853034027346 | epot = -36.6636621891821 | etot = -27.880994571154 +301000 ekin = 4.97235848835827 | erot = 3.32835758650059 | epot = -36.6711630757898 | etot = -28.370447000931 +302000 ekin = 5.0096895871007 | erot = 3.04854259478463 | epot = -36.7093256921458 | etot = -28.6510935102605 +303000 ekin = 5.12929110471125 | erot = 3.0802372254872 | epot = -36.7951841728067 | etot = -28.5856558426083 +304000 ekin = 5.16690416140484 | erot = 3.34049274708998 | epot = -36.9126194047401 | etot = -28.4052224962453 +305000 ekin = 5.23349789631504 | erot = 3.46551744359714 | epot = -37.0448370009165 | etot = -28.3458216610043 +306000 ekin = 5.2886097452738 | erot = 3.56105103024495 | epot = -37.1811985422466 | etot = -28.3315377667279 +307000 ekin = 5.40125295123197 | erot = 3.87520415097948 | epot = -37.30553234416 | etot = -28.0290752419485 +308000 ekin = 5.46740727789042 | erot = 3.91865002312583 | epot = -37.389277815527 | etot = -28.0032205145107 +309000 ekin = 5.43990046762824 | erot = 4.00265425349909 | epot = -37.4336308324254 | etot = -27.991076111298 +310000 ekin = 5.38744019614249 | erot = 3.91760045067581 | epot = -37.4766997166659 | etot = -28.1716590698476 +311000 ekin = 5.54869794564873 | erot = 3.97913763348747 | epot = -37.5380640420298 | etot = -28.0102284628936 +312000 ekin = 5.71519006739875 | erot = 4.09263126769848 | epot = -37.5745318459452 | etot = -27.766710510848 +313000 ekin = 5.60331607661102 | erot = 3.83543196463859 | epot = -37.6101139619702 | etot = -28.1713659207206 +314000 ekin = 5.5180041708143 | erot = 3.7494474523439 | epot = -37.6279066647949 | etot = -28.3604550416367 +315000 ekin = 5.47833005901007 | erot = 4.08581993263796 | epot = -37.6406124353411 | etot = -28.0764624436931 +316000 ekin = 5.33860837296308 | erot = 4.51116644302033 | epot = -37.6217312448187 | etot = -27.7719564288353 +317000 ekin = 5.23941916557626 | erot = 4.78689518832633 | epot = -37.5731600528525 | etot = -27.5468456989499 +318000 ekin = 5.11187775633088 | erot = 4.8295881268003 | epot = -37.5155006216098 | etot = -27.5740347384786 +319000 ekin = 5.22954347525669 | erot = 4.49457407004892 | epot = -37.4371163833055 | etot = -27.7129988379999 +320000 ekin = 5.30878948863373 | erot = 4.92186054084621 | epot = -37.3586788029377 | etot = -27.1280287734577 +321000 ekin = 5.25051542685368 | erot = 4.81963950413293 | epot = -37.3122945279909 | etot = -27.2421395970043 +322000 ekin = 5.07574443571119 | erot = 4.74007360204251 | epot = -37.2420599117422 | etot = -27.4262418739885 +323000 ekin = 5.0265325350937 | erot = 4.66604787555056 | epot = -37.1620424354779 | etot = -27.4694620248336 +324000 ekin = 5.12999279273048 | erot = 4.55456244400843 | epot = -37.1081993843435 | etot = -27.4236441476046 +325000 ekin = 5.01484863365259 | erot = 5.03270116093541 | epot = -37.0549970668844 | etot = -27.0074472722964 +326000 ekin = 5.15105125743363 | erot = 4.77726330645675 | epot = -37.0062804471437 | etot = -27.0779658832534 +327000 ekin = 5.17373663939357 | erot = 4.75720955177068 | epot = -36.9735735310225 | etot = -27.0426273398583 +328000 ekin = 5.3265809986392 | erot = 4.45847251670634 | epot = -36.9463177254326 | etot = -27.1612642100871 +329000 ekin = 5.28491385975229 | erot = 4.23650020870599 | epot = -36.9151642788529 | etot = -27.3937502103946 +330000 ekin = 5.12552135481235 | erot = 4.79027984581653 | epot = -36.8863179466158 | etot = -26.9705167459869 +331000 ekin = 5.12103290586643 | erot = 5.03778117543898 | epot = -36.841363047454 | etot = -26.6825489661486 +332000 ekin = 5.06929714597605 | erot = 4.90820597157557 | epot = -36.7488012231946 | etot = -26.771298105643 +333000 ekin = 4.96505468499555 | erot = 5.01335794632778 | epot = -36.6271163009911 | etot = -26.6487036696678 +334000 ekin = 4.99343125906659 | erot = 5.01439694959199 | epot = -36.5036049758887 | etot = -26.4957767672301 +335000 ekin = 4.90069371729875 | erot = 4.54385275511657 | epot = -36.3777599646381 | etot = -26.9332134922228 +336000 ekin = 5.07863725672875 | erot = 4.69305135725135 | epot = -36.2629152842756 | etot = -26.4912266702956 +337000 ekin = 4.94799955754133 | erot = 4.52583833193069 | epot = -36.1612360033462 | etot = -26.6873981138742 +338000 ekin = 4.85224868200284 | erot = 4.50041298245555 | epot = -36.0752991866383 | etot = -26.7226375221799 +339000 ekin = 4.72144640536423 | erot = 4.54752039051223 | epot = -35.9970632546972 | etot = -26.7280964588208 +340000 ekin = 4.80943098922164 | erot = 4.34708343509498 | epot = -35.9687361528352 | etot = -26.8122217285186 +341000 ekin = 4.70361214653931 | erot = 4.47793300498463 | epot = -35.9999322617905 | etot = -26.8183871102666 +342000 ekin = 4.76064761481744 | erot = 4.66605256976241 | epot = -36.0433784122729 | etot = -26.616678227693 +343000 ekin = 4.67728032528768 | erot = 4.6610083917642 | epot = -35.9211632159824 | etot = -26.5828744989305 +344000 ekin = 4.96339724601181 | erot = 4.93823124551168 | epot = -36.2212250614817 | etot = -26.3195965699582 +345000 ekin = 4.92216540601158 | erot = 5.10460165774345 | epot = -36.3841924486034 | etot = -26.3574253848484 +346000 ekin = 4.99792813974856 | erot = 4.77882820289903 | epot = -36.4406602112533 | etot = -26.6639038686057 +347000 ekin = 4.97738387739107 | erot = 4.57238123569529 | epot = -36.4353446283208 | etot = -26.8855795152344 +348000 ekin = 4.92451917191307 | erot = 4.32330547944774 | epot = -36.3741726686486 | etot = -27.1263480172878 +349000 ekin = 4.7901834448853 | erot = 4.64955099606445 | epot = -36.2232051796221 | etot = -26.7834707386723 +350000 ekin = 4.74997485376102 | erot = 4.41441619333004 | epot = -36.0086530481284 | etot = -26.8442620010373 +351000 ekin = 4.65861306362097 | erot = 4.54712008187945 | epot = -35.7312651155867 | etot = -26.5255319700863 +352000 ekin = 4.64876538273139 | erot = 4.76138349321515 | epot = -35.4506369361125 | etot = -26.0404880601659 +353000 ekin = 4.59253342080998 | erot = 4.29456686626234 | epot = -35.1553683981332 | etot = -26.2682681110609 +354000 ekin = 4.53810163149175 | erot = 4.43945254667827 | epot = -34.9111484982539 | etot = -25.9335943200839 +355000 ekin = 4.47391617267565 | erot = 4.20275229581248 | epot = -34.7382448152827 | etot = -26.0615763467945 +356000 ekin = 4.33084740359816 | erot = 4.16589789857799 | epot = -34.6459462576645 | etot = -26.1492009554884 +357000 ekin = 4.27639689643504 | erot = 4.49834201135675 | epot = -34.6234093478584 | etot = -25.8486704400666 +358000 ekin = 4.37058163127524 | erot = 4.6282751781028 | epot = -34.6601229270853 | etot = -25.6612661177073 +359000 ekin = 4.33282658147824 | erot = 4.35852771696217 | epot = -34.7355034140381 | etot = -26.0441491155977 +360000 ekin = 4.23025745994598 | erot = 3.7369218729668 | epot = -34.827271441646 | etot = -26.8600921087332 +361000 ekin = 4.32772510308485 | erot = 3.40799158120903 | epot = -34.9260321184264 | etot = -27.1903154341325 +362000 ekin = 4.4377220758705 | erot = 3.92824256651614 | epot = -35.0362517129441 | etot = -26.6702870705575 +363000 ekin = 4.60059512711655 | erot = 3.78527820800773 | epot = -35.149230388508 | etot = -26.7633570533837 +364000 ekin = 4.67620778921741 | erot = 3.65656363116 | epot = -35.2108467629341 | etot = -26.8780753425567 +365000 ekin = 4.68744796027325 | erot = 3.48647035761111 | epot = -35.257929142539 | etot = -27.0840108246547 +366000 ekin = 4.6317169465738 | erot = 3.80732263161735 | epot = -35.3317328424945 | etot = -26.8926932643033 +367000 ekin = 4.58794520776095 | erot = 4.31664541166351 | epot = -35.4114076873989 | etot = -26.5068170679744 +368000 ekin = 4.53697760644319 | erot = 4.37812449310847 | epot = -35.4654560531487 | etot = -26.550353953597 +369000 ekin = 4.50593348762442 | erot = 4.09682529638616 | epot = -35.5029044754857 | etot = -26.9001456914751 +370000 ekin = 4.51011536275109 | erot = 4.41695795738163 | epot = -35.5220659543716 | etot = -26.5949926342389 +371000 ekin = 4.5304986013542 | erot = 4.68112317412985 | epot = -35.5213297387008 | etot = -26.3097079632167 +372000 ekin = 4.42660066351873 | erot = 4.7814861185934 | epot = -35.5227844835438 | etot = -26.3146977014317 +373000 ekin = 4.28146792836394 | erot = 4.87997662616399 | epot = -35.4825501780567 | etot = -26.3211056235288 +374000 ekin = 4.13287464156696 | erot = 4.84001159820223 | epot = -35.452301102515 | etot = -26.4794148627458 +375000 ekin = 4.12545451947128 | erot = 4.81807433824656 | epot = -35.4637375699464 | etot = -26.5202087122286 +376000 ekin = 3.87506271806601 | erot = 5.35141111797735 | epot = -35.4720072259955 | etot = -26.2455333899521 +377000 ekin = 3.79770565908006 | erot = 5.28013401771271 | epot = -35.5177354201972 | etot = -26.4398957434045 +378000 ekin = 3.64048261255644 | erot = 5.4207242379617 | epot = -35.580823638477 | etot = -26.5196167879589 +379000 ekin = 3.5238611157663 | erot = 5.9756700460675 | epot = -35.6532146067628 | etot = -26.153683444929 +380000 ekin = 3.32387900413165 | erot = 6.59135162244908 | epot = -35.7551331169146 | etot = -25.8399024903339 +381000 ekin = 3.31695717077427 | erot = 6.10983514346606 | epot = -35.8815158952865 | etot = -26.4547235810462 +382000 ekin = 3.19546651526091 | erot = 6.36489840257035 | epot = -35.9926058393694 | etot = -26.4322409215381 +383000 ekin = 3.2436816976457 | erot = 6.33114976953688 | epot = -36.0664601033041 | etot = -26.4916286361216 +384000 ekin = 3.20726412806376 | erot = 6.19392941274209 | epot = -36.1325810920204 | etot = -26.7313875512146 +385000 ekin = 3.23885859839745 | erot = 6.31552666314741 | epot = -36.1503271354807 | etot = -26.5959418739358 +386000 ekin = 3.1687441170802 | erot = 5.94413881699916 | epot = -36.1310192334962 | etot = -27.0181362994169 +387000 ekin = 3.15499705249205 | erot = 5.48308596050856 | epot = -36.0714221491833 | etot = -27.4333391361827 +388000 ekin = 3.24907989403005 | erot = 5.58200944567837 | epot = -35.9925882356968 | etot = -27.1614988959884 +389000 ekin = 3.39871525437692 | erot = 5.14342534967113 | epot = -35.926273930772 | etot = -27.384133326724 +390000 ekin = 3.53157771561143 | erot = 5.06601106990858 | epot = -35.9089837935163 | etot = -27.3113950079963 +391000 ekin = 3.6460216873691 | erot = 4.8866150487515 | epot = -35.8854822304094 | etot = -27.3528454942888 +392000 ekin = 3.79325143536293 | erot = 5.07292816992976 | epot = -35.852420754602 | etot = -26.9862411493093 +393000 ekin = 3.89148460233043 | erot = 5.02930522203654 | epot = -35.7951222586314 | etot = -26.8743324342644 +394000 ekin = 3.96458882833113 | erot = 4.47630346760482 | epot = -35.7247928997475 | etot = -27.2839006038116 +395000 ekin = 4.03856036181243 | erot = 4.53784941780784 | epot = -35.6586367417744 | etot = -27.0822269621541 +396000 ekin = 3.9968364670664 | erot = 4.49727898211243 | epot = -35.5718421340363 | etot = -27.0777266848575 +397000 ekin = 4.03872005304064 | erot = 4.03153022392497 | epot = -35.5101946272745 | etot = -27.4399443503089 +398000 ekin = 4.01516330519928 | erot = 4.23226303701212 | epot = -35.4578715559687 | etot = -27.2104452137573 +399000 ekin = 4.0192261656521 | erot = 3.71642260618994 | epot = -35.3548490578809 | etot = -27.6192002860389 +400000 ekin = 4.17225085372021 | erot = 4.04093039429581 | epot = -35.2265510847564 | etot = -27.0133698367403 +401000 ekin = 4.15314996432513 | erot = 3.6480496120942 | epot = -35.0943512868028 | etot = -27.2931517103835 +402000 ekin = 4.20245298417931 | erot = 3.70137380667405 | epot = -34.9745627237165 | etot = -27.0707359328631 +403000 ekin = 4.3413245622893 | erot = 3.62891618665746 | epot = -34.8718657472305 | etot = -26.9016249982838 +404000 ekin = 4.42465890243314 | erot = 3.38938035287092 | epot = -34.7967250831433 | etot = -26.9826858278392 +405000 ekin = 4.6066304195345 | erot = 3.44054758174428 | epot = -34.7925257887169 | etot = -26.7453477874381 +406000 ekin = 4.73346375173105 | erot = 3.27915256113149 | epot = -34.8343083282585 | etot = -26.8216920153959 +407000 ekin = 4.82559135473407 | erot = 3.35253133282278 | epot = -34.90590665538 | etot = -26.7277839678232 +408000 ekin = 4.89298564336973 | erot = 3.47339817729168 | epot = -34.9848536782097 | etot = -26.6184698575483 +409000 ekin = 4.94069048180864 | erot = 3.76649967413614 | epot = -35.0728065521188 | etot = -26.365616396174 +410000 ekin = 5.08376278297818 | erot = 3.48855890171057 | epot = -35.1876079350125 | etot = -26.6152862503238 +411000 ekin = 5.10492342399052 | erot = 3.39152717909368 | epot = -35.2939784996996 | etot = -26.7975278966154 +412000 ekin = 5.21115921489285 | erot = 3.62435455589207 | epot = -35.3853247581666 | etot = -26.5498109873817 +413000 ekin = 5.25687541732564 | erot = 3.76308251202552 | epot = -35.4593584594676 | etot = -26.4394005301164 +414000 ekin = 5.13248472496979 | erot = 3.31025282824712 | epot = -35.5393093363075 | etot = -27.0965717830906 +415000 ekin = 5.09217261574502 | erot = 3.59401320391344 | epot = -35.605161792403 | etot = -26.9189759727445 +416000 ekin = 5.04807348985189 | erot = 3.48392073248403 | epot = -35.6748296719208 | etot = -27.1428354495849 +417000 ekin = 4.99138526936695 | erot = 3.46255923404111 | epot = -35.7531502554479 | etot = -27.2992057520398 +418000 ekin = 5.08999508315071 | erot = 3.44390708246907 | epot = -35.8333696081099 | etot = -27.2994674424901 +419000 ekin = 5.21842750435904 | erot = 3.38325168590942 | epot = -35.8593643490788 | etot = -27.2576851588103 +420000 ekin = 5.28947719533084 | erot = 3.50797044377639 | epot = -35.8848039905135 | etot = -27.0873563514062 +421000 ekin = 5.35268927232105 | erot = 3.36603650801218 | epot = -35.8749221051677 | etot = -27.1561963248345 +422000 ekin = 5.23695191026783 | erot = 3.53841920706918 | epot = -35.889640869454 | etot = -27.114269752117 +423000 ekin = 5.09577504756719 | erot = 3.67923583037255 | epot = -35.9137595336544 | etot = -27.1387486557147 +424000 ekin = 5.01335188112952 | erot = 3.70110718137053 | epot = -35.9185617531992 | etot = -27.2041026906992 +425000 ekin = 5.05206155589202 | erot = 3.57652002072466 | epot = -35.9081181462494 | etot = -27.2795365696328 +426000 ekin = 4.96532396129122 | erot = 3.38938274590579 | epot = -35.8769982527928 | etot = -27.5222915455958 +427000 ekin = 4.77195218714222 | erot = 3.50252627514243 | epot = -35.7935414010633 | etot = -27.5190629387787 +428000 ekin = 4.81068646615363 | erot = 3.51825958765464 | epot = -35.6664317412184 | etot = -27.3374856874101 +429000 ekin = 4.73870321335416 | erot = 3.84986931063865 | epot = -35.4873764559103 | etot = -26.8988039319175 +430000 ekin = 4.602137148251 | erot = 3.45284870606445 | epot = -35.3073410925575 | etot = -27.2523552382421 +431000 ekin = 4.57358006593881 | erot = 3.25422348182542 | epot = -35.136759491896 | etot = -27.3089559441318 +432000 ekin = 4.50724003680402 | erot = 3.29998192315333 | epot = -35.029042571088 | etot = -27.2218206111307 +433000 ekin = 4.3086049570317 | erot = 3.42741416873377 | epot = -34.9513402987258 | etot = -27.2153211729603 +434000 ekin = 4.18610269286836 | erot = 3.55059973000638 | epot = -34.9144648758598 | etot = -27.1777624529851 +435000 ekin = 4.12003359590284 | erot = 3.78033374370934 | epot = -34.8780591099563 | etot = -26.9776917703441 +436000 ekin = 3.97313974106134 | erot = 4.05117020636249 | epot = -34.8427841720092 | etot = -26.8184742245853 +437000 ekin = 3.88596008320786 | erot = 4.32902730055979 | epot = -34.8121331683379 | etot = -26.5971457845702 +438000 ekin = 4.03003221046435 | erot = 4.35508047283409 | epot = -34.7917492531094 | etot = -26.4066365698109 +439000 ekin = 4.04655148511162 | erot = 4.17322604141029 | epot = -34.7786348227556 | etot = -26.5588572962337 +440000 ekin = 4.02801522674504 | erot = 4.13470601724881 | epot = -34.7839930854156 | etot = -26.6212718414218 +441000 ekin = 3.94078147941953 | erot = 4.22144190117307 | epot = -34.8185771480927 | etot = -26.6563537675001 +442000 ekin = 3.97730990695675 | erot = 4.24233406975324 | epot = -34.8718962191135 | etot = -26.6522522424035 +443000 ekin = 3.98508138243256 | erot = 4.16122580291799 | epot = -34.9266782585662 | etot = -26.7803710732156 +444000 ekin = 4.00042709081923 | erot = 4.50741850480102 | epot = -34.9630696153487 | etot = -26.4552240197285 +445000 ekin = 4.02620459576038 | erot = 4.64580325301018 | epot = -34.9893039643637 | etot = -26.3172961155932 +446000 ekin = 4.0145460872058 | erot = 4.89747165518641 | epot = -34.9969089036749 | etot = -26.0848911612827 +447000 ekin = 3.96342694873324 | erot = 4.85867800390665 | epot = -34.9830933662455 | etot = -26.1609884136056 +448000 ekin = 3.74592315828131 | erot = 5.1757843335798 | epot = -34.9638816619608 | etot = -26.0421741700997 +449000 ekin = 3.73316291077384 | erot = 5.18498661281975 | epot = -34.9280438941249 | etot = -26.0098943705313 +450000 ekin = 3.85313039093449 | erot = 4.86926583888879 | epot = -34.8716969798347 | etot = -26.1493007500114 +451000 ekin = 4.06359280531127 | erot = 4.99817049859075 | epot = -34.8377147695099 | etot = -25.7759514656079 +452000 ekin = 4.12215980217286 | erot = 4.58488292412149 | epot = -34.8398353293665 | etot = -26.1327926030721 +453000 ekin = 4.16332842884541 | erot = 4.32671008371143 | epot = -34.8570499988887 | etot = -26.3670114863319 +454000 ekin = 4.11754892618409 | erot = 4.47415692336229 | epot = -34.8913194738514 | etot = -26.299613624305 +455000 ekin = 4.22185774995348 | erot = 4.65517828169311 | epot = -34.9334347985054 | etot = -26.0563987668588 +456000 ekin = 4.30177202276143 | erot = 4.77747798616556 | epot = -35.0188770940117 | etot = -25.9396270850847 +457000 ekin = 4.26451460758689 | erot = 4.69009499467528 | epot = -35.1021143238348 | etot = -26.1475047215727 +458000 ekin = 4.31289289804763 | erot = 4.48148846421258 | epot = -35.1135359976466 | etot = -26.3191546353864 +459000 ekin = 4.40924309472714 | erot = 4.70052929057868 | epot = -35.3709113999309 | etot = -26.2611390146251 +460000 ekin = 4.47691183250296 | erot = 4.50574141189019 | epot = -35.566195356935 | etot = -26.5835421125418 +461000 ekin = 4.43873436995011 | erot = 4.99077626253916 | epot = -35.6310455171599 | etot = -26.2015348846706 +462000 ekin = 4.38932525316365 | erot = 4.94989100042644 | epot = -35.7174404682254 | etot = -26.3782242146353 +463000 ekin = 4.36115268480796 | erot = 5.66229263913986 | epot = -35.782873692384 | etot = -25.7594283684361 +464000 ekin = 4.32411863133124 | erot = 5.21874712372938 | epot = -35.8318174183589 | etot = -26.2889516632982 +465000 ekin = 4.25283049437862 | erot = 4.8931192840781 | epot = -35.8307748329833 | etot = -26.6848250545266 +466000 ekin = 3.97961054012235 | erot = 4.30523919521523 | epot = -35.8019205162808 | etot = -27.5170707809433 +467000 ekin = 3.96957942645156 | erot = 4.02414635207124 | epot = -35.7935881476342 | etot = -27.7998623691114 +468000 ekin = 3.81067149059143 | erot = 3.9131157389001 | epot = -35.819204604463 | etot = -28.0954173749715 +469000 ekin = 3.82956653035967 | erot = 3.76358708523009 | epot = -35.8554657317441 | etot = -28.2623121161543 +470000 ekin = 3.84315155223098 | erot = 3.46319185355978 | epot = -35.9283028420653 | etot = -28.6219594362746 +471000 ekin = 3.8418988592029 | erot = 3.51787257644846 | epot = -36.0370536568195 | etot = -28.6772822211681 +472000 ekin = 3.86861114122384 | erot = 3.36458500068064 | epot = -36.1368322989854 | etot = -28.9036361570809 +473000 ekin = 3.73700168734246 | erot = 3.58329228877727 | epot = -36.2233655143222 | etot = -28.9030715382025 +474000 ekin = 3.82928273613545 | erot = 3.70070391401538 | epot = -36.2919855352844 | etot = -28.7619988851335 +475000 ekin = 3.89544030960044 | erot = 3.76401640046801 | epot = -36.3684307389009 | etot = -28.7089740288324 +476000 ekin = 4.0893276711336 | erot = 3.70907901754989 | epot = -36.4684310716314 | etot = -28.6700243829479 +477000 ekin = 4.15334136664104 | erot = 3.70899967496297 | epot = -36.5311600367348 | etot = -28.6688189951308 +478000 ekin = 4.07512882728816 | erot = 3.80913887771415 | epot = -36.5715417700048 | etot = -28.6872740650025 +479000 ekin = 3.96184225144677 | erot = 3.6758426322944 | epot = -36.6049454628525 | etot = -28.9672605791113 +480000 ekin = 3.86072911979603 | erot = 3.85211085064388 | epot = -36.610629225252 | etot = -28.8977892548121 +481000 ekin = 3.78563823255496 | erot = 4.024314099233 | epot = -36.6044682584304 | etot = -28.7945159266424 +482000 ekin = 3.81986353724786 | erot = 3.94457553240304 | epot = -36.5556242495873 | etot = -28.7911851799364 +483000 ekin = 3.91937069687011 | erot = 3.97985471481356 | epot = -36.4953515335744 | etot = -28.5961261218907 +484000 ekin = 3.90565472316292 | erot = 3.68508276016196 | epot = -36.426514232721 | etot = -28.8357767493961 +485000 ekin = 3.97067640669154 | erot = 3.52818833629947 | epot = -36.3385351029693 | etot = -28.8396703599783 +486000 ekin = 4.08924338068675 | erot = 3.45150371793067 | epot = -36.2407040808296 | etot = -28.6999569822122 +487000 ekin = 4.07761729530311 | erot = 3.69577064304002 | epot = -36.1174543397078 | etot = -28.3440664013647 +488000 ekin = 3.98120330041688 | erot = 4.01179749212345 | epot = -35.9662140009127 | etot = -27.9732132083724 +489000 ekin = 3.94304108511324 | erot = 4.09948585344502 | epot = -35.8365811443688 | etot = -27.7940542058105 +490000 ekin = 3.98200750178142 | erot = 4.19330655565614 | epot = -35.7436522395709 | etot = -27.5683381821333 +491000 ekin = 4.0445360131927 | erot = 4.06864604679586 | epot = -35.6813038605064 | etot = -27.5681218005179 +492000 ekin = 4.10478194610759 | erot = 4.27931273272407 | epot = -35.6201850620984 | etot = -27.2360903832667 +493000 ekin = 4.14218811078688 | erot = 4.30328516243005 | epot = -35.5529321721737 | etot = -27.1074588989568 +494000 ekin = 4.15483197917442 | erot = 4.22087230768742 | epot = -35.5007035923716 | etot = -27.1249993055097 +495000 ekin = 4.26671892357353 | erot = 4.2174513730416 | epot = -35.4450128389817 | etot = -26.9608425423665 +496000 ekin = 4.42373869014864 | erot = 3.65535322096919 | epot = -35.3933064942846 | etot = -27.3142145831668 +497000 ekin = 4.57363309591074 | erot = 3.63766344362461 | epot = -35.3630685420969 | etot = -27.1517720025615 +498000 ekin = 4.7241733979429 | erot = 3.40665904233571 | epot = -35.3570714026405 | etot = -27.2262389623619 +499000 ekin = 4.76806375994884 | erot = 3.58204839805338 | epot = -35.3646341268605 | etot = -27.0145219688582 +500000 ekin = 4.86803273232494 | erot = 3.40069391727077 | epot = -35.4199817543288 | etot = -27.1512551047331 +501000 ekin = 4.96743307602633 | erot = 3.46724128896382 | epot = -35.4970649677138 | etot = -27.0623906027237 +502000 ekin = 4.91929166862602 | erot = 3.57165212036747 | epot = -35.5889625489531 | etot = -27.0980187599596 +503000 ekin = 4.90703913138654 | erot = 3.86458875313982 | epot = -35.6771862828243 | etot = -26.9055583982979 +504000 ekin = 5.13705335061953 | erot = 3.53695462968337 | epot = -35.7347477259475 | etot = -27.0607397456447 +505000 ekin = 5.23249143944192 | erot = 3.46343104093346 | epot = -35.7820571844978 | etot = -27.0861347041225 +506000 ekin = 5.11675278315682 | erot = 3.72067186509955 | epot = -35.8198968197669 | etot = -26.9824721715105 +507000 ekin = 5.18993901387439 | erot = 4.1521508584772 | epot = -35.8269271672407 | etot = -26.4848372948891 +508000 ekin = 4.98597878226577 | erot = 4.11598571894018 | epot = -35.7826195676297 | etot = -26.6806550664237 +509000 ekin = 4.89412425677653 | erot = 4.30807642739921 | epot = -35.6890852058576 | etot = -26.4868845216819 +510000 ekin = 4.89504815268988 | erot = 4.4601383758423 | epot = -35.589321566643 | etot = -26.2341350381108 +511000 ekin = 4.85835750083372 | erot = 4.41721118692769 | epot = -35.4748886415738 | etot = -26.1993199538124 +512000 ekin = 4.85632567301955 | erot = 4.5850146787013 | epot = -35.3170557845391 | etot = -25.8757154328183 +513000 ekin = 4.79088228903384 | erot = 4.41898249223044 | epot = -35.1398620511897 | etot = -25.9299972699254 +514000 ekin = 4.84082723167301 | erot = 4.10048582144458 | epot = -34.9528940279417 | etot = -26.0115809748241 +515000 ekin = 4.66396867258878 | erot = 3.70795325472635 | epot = -34.8081323279138 | etot = -26.4362104005987 +516000 ekin = 4.45203722260375 | erot = 3.7424161749216 | epot = -34.7399422586779 | etot = -26.5454888611526 +517000 ekin = 4.39320763550285 | erot = 3.61293763489201 | epot = -34.7115969229747 | etot = -26.7054516525798 +518000 ekin = 4.33516267423081 | erot = 3.46685163663661 | epot = -34.720559171622 | etot = -26.9185448607546 +519000 ekin = 4.32678001120794 | erot = 3.83331308599435 | epot = -34.7543932584756 | etot = -26.5943001612733 +520000 ekin = 4.16017569753271 | erot = 3.9944210337637 | epot = -34.7797387277814 | etot = -26.625141996485 +521000 ekin = 4.01091284601559 | erot = 4.71227661622668 | epot = -34.8119764016186 | etot = -26.0887869393764 +522000 ekin = 3.92555868149862 | erot = 4.67306017627902 | epot = -34.8638412525405 | etot = -26.2652223947629 +523000 ekin = 4.10629342994171 | erot = 4.23690821219818 | epot = -34.9392637364657 | etot = -26.5960620943258 +524000 ekin = 4.1696440613856 | erot = 4.51539305326675 | epot = -35.0302476439302 | etot = -26.3452105292779 +525000 ekin = 4.14574067413424 | erot = 4.59255192964534 | epot = -35.1665459803978 | etot = -26.4282533766182 +526000 ekin = 4.29635804775357 | erot = 5.38181203699227 | epot = -35.3702076593234 | etot = -25.6920375745776 +527000 ekin = 4.43341423246316 | erot = 5.4208701656537 | epot = -35.5881352754175 | etot = -25.7338508773006 +528000 ekin = 4.65221997264034 | erot = 5.64432261927448 | epot = -35.7907306535607 | etot = -25.4941880616459 +529000 ekin = 4.75833001518884 | erot = 6.22279494556851 | epot = -35.9649272181715 | etot = -24.9838022574141 +530000 ekin = 4.85254900576381 | erot = 6.26630645812944 | epot = -36.1175112827236 | etot = -24.9986558188304 +531000 ekin = 4.88314038497963 | erot = 6.22256761998181 | epot = -36.2218727030893 | etot = -25.1161646981279 +532000 ekin = 4.89429192132453 | erot = 6.19376619305378 | epot = -36.2791850407377 | etot = -25.1911269263594 +533000 ekin = 4.98074956905508 | erot = 6.71246035574299 | epot = -36.2873072492243 | etot = -24.5940973244262 +534000 ekin = 5.05914514163858 | erot = 6.72049132345737 | epot = -36.2541186702092 | etot = -24.4744822051133 +535000 ekin = 4.98307281629278 | erot = 6.60876507020557 | epot = -36.1722591997822 | etot = -24.5804213132839 +536000 ekin = 4.92092214615514 | erot = 6.71824597922614 | epot = -36.0492643890662 | etot = -24.4100962636849 +537000 ekin = 4.73594122849326 | erot = 6.46069540815287 | epot = -35.9116294607657 | etot = -24.7149928241196 +538000 ekin = 4.79280389212897 | erot = 6.10794151385135 | epot = -35.7423046160132 | etot = -24.8415592100329 +539000 ekin = 4.77579753855637 | erot = 5.9721718852028 | epot = -35.533600981652 | etot = -24.7856315578928 +540000 ekin = 4.59343353220661 | erot = 6.02882315943306 | epot = -35.2969540919923 | etot = -24.6746974003527 +541000 ekin = 4.56261508857308 | erot = 5.60884609986364 | epot = -35.0742414984787 | etot = -24.9027803100419 +542000 ekin = 4.42304079078362 | erot = 5.24180126466464 | epot = -34.8728664426876 | etot = -25.2080243872393 +543000 ekin = 4.31458565966317 | erot = 5.30648118805705 | epot = -34.6809264080033 | etot = -25.0598595602831 +544000 ekin = 4.16990383767329 | erot = 5.09480741715239 | epot = -34.5077033118773 | etot = -25.2429920570516 +545000 ekin = 4.0350640414587 | erot = 4.95913193735204 | epot = -34.3738505570895 | etot = -25.3796545782788 +546000 ekin = 4.05283758597051 | erot = 4.62357416672448 | epot = -34.2732549004478 | etot = -25.5968431477528 +547000 ekin = 3.91892476341122 | erot = 4.42471065792707 | epot = -34.1888485564157 | etot = -25.8452131350775 +548000 ekin = 3.85923648383067 | erot = 4.18493881932566 | epot = -34.1251823218199 | etot = -26.0810070186636 +549000 ekin = 3.8927709556134 | erot = 4.20183962759803 | epot = -34.0968256559691 | etot = -26.0022150727577 +550000 ekin = 3.88489313663799 | erot = 4.06987350840239 | epot = -34.0834989925537 | etot = -26.1287323475133 +551000 ekin = 3.87639970039868 | erot = 4.25043058335745 | epot = -34.0931086790782 | etot = -25.966278395322 +552000 ekin = 3.88627319211786 | erot = 4.00102033547709 | epot = -34.1638602914377 | etot = -26.2765667638428 +553000 ekin = 4.05569156373879 | erot = 3.56403629580222 | epot = -34.247483486424 | etot = -26.627755626883 +554000 ekin = 4.2562683800156 | erot = 3.70804766862547 | epot = -34.2954308218039 | etot = -26.3311147731628 +555000 ekin = 4.2648740703529 | erot = 3.78496110408358 | epot = -34.3412268896543 | etot = -26.2913917152178 +556000 ekin = 4.24622902964984 | erot = 4.0345482038853 | epot = -34.3344093396379 | etot = -26.0536321061027 +557000 ekin = 4.07319669837868 | erot = 3.86372668854368 | epot = -34.2640157691761 | etot = -26.3270923822537 +558000 ekin = 3.99489306447001 | erot = 3.82027814531877 | epot = -34.1455461859517 | etot = -26.3303749761629 +559000 ekin = 4.00179663426026 | erot = 3.82651776959122 | epot = -33.9924674804774 | etot = -26.1641530766259 +560000 ekin = 3.90938418270038 | erot = 3.49539199637374 | epot = -33.8018928207122 | etot = -26.3971166416381 +561000 ekin = 3.70375196060242 | erot = 3.38165869548244 | epot = -33.6157331642902 | etot = -26.5303225082053 +562000 ekin = 3.64392595608208 | erot = 3.67997084627168 | epot = -33.4612560312997 | etot = -26.1373592289459 +563000 ekin = 3.59769761679666 | erot = 3.74125845764501 | epot = -33.3480734777506 | etot = -26.0091174033089 +564000 ekin = 3.5872532535469 | erot = 3.35524020938125 | epot = -33.2675171968359 | etot = -26.3250237339077 +565000 ekin = 3.63835964444035 | erot = 3.77402574563864 | epot = -33.2409015523647 | etot = -25.8285161622857 +566000 ekin = 3.64384501808487 | erot = 3.7751512348732 | epot = -33.2503593116355 | etot = -25.8313630586774 +567000 ekin = 3.6321441767138 | erot = 3.8685448978813 | epot = -33.2603190278778 | etot = -25.7596299532827 +568000 ekin = 3.76759211618971 | erot = 3.97321014856349 | epot = -33.2947231384392 | etot = -25.553920873686 +569000 ekin = 3.75607920629668 | erot = 3.9189350411434 | epot = -33.3766443391882 | etot = -25.7016300917481 +570000 ekin = 3.88570178164772 | erot = 3.87013370061556 | epot = -33.4676246266775 | etot = -25.7117891444142 +571000 ekin = 3.91109063039641 | erot = 4.3887336637963 | epot = -33.5301619269295 | etot = -25.2303376327368 +572000 ekin = 3.91357367536979 | erot = 4.54669425634091 | epot = -33.5613071721028 | etot = -25.1010392403921 +573000 ekin = 4.00256460245984 | erot = 4.69928602914621 | epot = -33.5479654090577 | etot = -24.8461147774517 +574000 ekin = 4.04557469411533 | erot = 4.85104808888571 | epot = -33.4823141367214 | etot = -24.5856913537203 +575000 ekin = 4.0199044833131 | erot = 4.48360936846638 | epot = -33.4090682352886 | etot = -24.9055543835092 +576000 ekin = 3.80770420634942 | erot = 4.40902984739946 | epot = -33.3559765416152 | etot = -25.1392424878663 +577000 ekin = 3.6517677072366 | erot = 4.69770290650927 | epot = -33.3414847753623 | etot = -24.9920141616164 +578000 ekin = 3.65416507269722 | erot = 5.09984939028998 | epot = -33.3628873386869 | etot = -24.6088728756997 +579000 ekin = 3.65457514215454 | erot = 4.83085466504592 | epot = -33.4229058723711 | etot = -24.9374760651706 +580000 ekin = 3.61022362260481 | erot = 5.21507039569769 | epot = -33.5257015423975 | etot = -24.700407524095 +581000 ekin = 3.49491427592295 | erot = 5.80898315058308 | epot = -33.6374701054959 | etot = -24.3335726789899 +582000 ekin = 3.45150652331289 | erot = 5.2079729472947 | epot = -33.7413132898281 | etot = -25.0818338192205 +583000 ekin = 3.43883253778232 | erot = 4.99240818298342 | epot = -33.7992206024429 | etot = -25.3679798816772 +584000 ekin = 3.41950743994087 | erot = 5.30429667829858 | epot = -33.8273198616881 | etot = -25.1035157434487 +585000 ekin = 3.52988736379348 | erot = 5.26888625710225 | epot = -33.8562169326849 | etot = -25.0574433117891 +586000 ekin = 3.54522421505718 | erot = 5.15182886320371 | epot = -33.8748034063863 | etot = -25.1777503281254 +587000 ekin = 3.64975640444384 | erot = 4.43116878399003 | epot = -33.8790223191813 | etot = -25.7980971307475 +588000 ekin = 3.85787406303082 | erot = 4.33848995606314 | epot = -33.9012642894904 | etot = -25.7049002703965 +589000 ekin = 3.9487150884209 | erot = 4.36958758855423 | epot = -33.9512157067315 | etot = -25.6329130297563 +590000 ekin = 4.04576150007675 | erot = 4.34777620153069 | epot = -33.9849374243128 | etot = -25.5913997227054 +591000 ekin = 4.13483818439914 | erot = 4.28475308123698 | epot = -33.9975372243776 | etot = -25.5779459587414 +592000 ekin = 4.2556680414864 | erot = 4.00241438742696 | epot = -33.990517302247 | etot = -25.7324348733336 +593000 ekin = 4.26695504286551 | erot = 3.75133860519216 | epot = -33.9824243028376 | etot = -25.9641306547799 +594000 ekin = 4.24513038558056 | erot = 3.88826331815755 | epot = -33.9597952629293 | etot = -25.8264015591912 +595000 ekin = 4.33307108334646 | erot = 3.92609577318174 | epot = -33.9197199407777 | etot = -25.6605530842495 +596000 ekin = 4.23611726585149 | erot = 3.89070717461491 | epot = -33.8740124837561 | etot = -25.7471880432897 +597000 ekin = 4.40233879096614 | erot = 3.9973813082447 | epot = -33.8902431987866 | etot = -25.4905230995758 +598000 ekin = 4.23795477390351 | erot = 4.04526003588007 | epot = -33.9155939268417 | etot = -25.6323791170582 +599000 ekin = 4.13745802989045 | erot = 3.88641709707911 | epot = -33.9296772436184 | etot = -25.9058021166489 +600000 ekin = 4.21239990479469 | erot = 3.82373814742802 | epot = -33.9651236246 | etot = -25.9289855723773 +601000 ekin = 4.3196997334027 | erot = 3.98399943561167 | epot = -34.0172721411615 | etot = -25.7135729721471 +602000 ekin = 4.27803621196727 | erot = 4.02063732656524 | epot = -34.100698422985 | etot = -25.8020248844525 +603000 ekin = 4.31016670434268 | erot = 4.06109056998715 | epot = -34.2290225355021 | etot = -25.8577652611723 +604000 ekin = 4.35436231281196 | erot = 4.27081433433549 | epot = -34.3693989473758 | etot = -25.7442223002283 +605000 ekin = 4.29263786573731 | erot = 4.35816455015996 | epot = -34.5293522620234 | etot = -25.8785498461262 +606000 ekin = 4.23493766333436 | erot = 4.45889694601822 | epot = -34.6959569640143 | etot = -26.0021223546617 +607000 ekin = 4.21589668454932 | erot = 4.35851580050772 | epot = -34.8643734064673 | etot = -26.2899609214103 +608000 ekin = 4.31617609118378 | erot = 4.3711843404177 | epot = -35.0106665625392 | etot = -26.3233061309377 +609000 ekin = 4.40054829762945 | erot = 4.09556922746408 | epot = -35.1090427558591 | etot = -26.6129252307656 +610000 ekin = 4.3836017973497 | erot = 4.43080811091093 | epot = -35.1590130940816 | etot = -26.344603185821 +611000 ekin = 4.30911071721019 | erot = 4.66858603342393 | epot = -35.1997741362033 | etot = -26.2220773855692 +612000 ekin = 4.38115044344101 | erot = 4.62952065066664 | epot = -35.2189008927601 | etot = -26.2082297986524 +613000 ekin = 4.49640333428488 | erot = 4.73033949191661 | epot = -35.2311946320133 | etot = -26.0044518058118 +614000 ekin = 4.42698019674918 | erot = 4.54387450238904 | epot = -35.227024565465 | etot = -26.2561698663268 +615000 ekin = 4.36293882049166 | erot = 4.65167437175536 | epot = -35.250009814436 | etot = -26.235396622189 +616000 ekin = 4.25552094369167 | erot = 3.9677335799062 | epot = -35.262646565401 | etot = -27.0393920418031 +617000 ekin = 4.02844203107201 | erot = 3.93306028038377 | epot = -35.3085438772361 | etot = -27.3470415657803 +618000 ekin = 3.91410624199631 | erot = 3.99915504239052 | epot = -35.3773572154985 | etot = -27.4640959311117 +619000 ekin = 3.92944334041051 | erot = 3.65858234543171 | epot = -35.4549579850513 | etot = -27.8669322992091 +620000 ekin = 3.94632769198491 | erot = 4.05357915876533 | epot = -35.5452298743848 | etot = -27.5453230236346 +621000 ekin = 4.00876452457166 | erot = 4.1855795236138 | epot = -35.6568787558288 | etot = -27.4625347076433 +622000 ekin = 3.97770547832637 | erot = 4.20428409244743 | epot = -35.7853832130653 | etot = -27.6033936422915 +623000 ekin = 3.8762340917962 | erot = 4.44200976918091 | epot = -35.9345595163545 | etot = -27.6163156553774 +624000 ekin = 3.81461749379632 | erot = 4.73413928443226 | epot = -36.0610458736423 | etot = -27.5122890954137 +625000 ekin = 3.8970241751503 | erot = 4.51967995490342 | epot = -36.1593702506674 | etot = -27.7426661206137 +626000 ekin = 4.05285181951198 | erot = 5.1220971455114 | epot = -36.2373709478026 | etot = -27.0624219827792 +627000 ekin = 4.06919694856985 | erot = 5.16853241383701 | epot = -36.2459696084315 | etot = -27.0082402460246 +628000 ekin = 3.97574634490127 | erot = 5.15377915037519 | epot = -36.1860007276685 | etot = -27.0564752323921 +629000 ekin = 3.97847076093846 | erot = 4.98743417354896 | epot = -36.0841602963358 | etot = -27.1182553618484 +630000 ekin = 3.82117049554739 | erot = 4.72915936447924 | epot = -35.9627884752438 | etot = -27.4124586152171 +631000 ekin = 3.86461141431221 | erot = 4.86154549634944 | epot = -35.8061457051957 | etot = -27.079988794534 +632000 ekin = 3.74664734149851 | erot = 4.54810894057643 | epot = -35.6214135997296 | etot = -27.3266573176547 +633000 ekin = 3.70561564688244 | erot = 3.84492477779421 | epot = -35.4366028892501 | etot = -27.8860624645735 +634000 ekin = 3.59215409071661 | erot = 3.93871515972471 | epot = -35.2896538627899 | etot = -27.7587846123486 +635000 ekin = 3.50545587494383 | erot = 4.06717110382211 | epot = -35.1730596180146 | etot = -27.6004326392486 +636000 ekin = 3.3309454150286 | erot = 4.07821458070327 | epot = -35.1077038533349 | etot = -27.6985438576031 +637000 ekin = 3.14505217998963 | erot = 4.05756077132584 | epot = -35.1055524080615 | etot = -27.902939456746 +638000 ekin = 3.09050584392239 | erot = 4.40258652090821 | epot = -35.1570633539889 | etot = -27.6639709891583 +639000 ekin = 3.0768733321709 | erot = 4.16491810908563 | epot = -35.2467836386719 | etot = -28.0049921974154 +640000 ekin = 3.00973730805073 | erot = 4.2692418133335 | epot = -35.3354522376085 | etot = -28.0564731162243 +641000 ekin = 2.94445196408833 | erot = 4.64391413205119 | epot = -35.4644644387967 | etot = -27.8760983426572 +642000 ekin = 2.98442414954633 | erot = 4.9974755612433 | epot = -35.6290057034216 | etot = -27.647105992632 +643000 ekin = 3.2055646953209 | erot = 4.8025531791329 | epot = -35.7795885297939 | etot = -27.7714706553401 +644000 ekin = 3.2748821402377 | erot = 4.64957731616621 | epot = -35.9161733239261 | etot = -27.9917138675222 +645000 ekin = 3.41323831995007 | erot = 4.71321420527612 | epot = -36.0213663956164 | etot = -27.8949138703902 +646000 ekin = 3.56963422518167 | erot = 4.46391006184254 | epot = -36.0597764612018 | etot = -28.0262321741776 +647000 ekin = 3.65146108953765 | erot = 4.34882885781933 | epot = -36.05397385258 | etot = -28.053683905223 +648000 ekin = 3.80589253043839 | erot = 4.22505125234649 | epot = -35.9957895068647 | etot = -27.9648457240799 +649000 ekin = 4.01844415748841 | erot = 4.19109412255817 | epot = -35.9180061331759 | etot = -27.7084678531293 +650000 ekin = 4.03810277748572 | erot = 3.86362623058913 | epot = -35.8260490160444 | etot = -27.9243200079695 +651000 ekin = 4.14203944570719 | erot = 3.56888807374706 | epot = -35.7087423281397 | etot = -27.9978148086855 +652000 ekin = 4.23250261214715 | erot = 3.18710224409382 | epot = -35.6367851174034 | etot = -28.2171802611624 +653000 ekin = 4.36352642926009 | erot = 3.20148998566011 | epot = -35.6464209942557 | etot = -28.0814045793355 +654000 ekin = 4.5279203243997 | erot = 3.02237039454743 | epot = -35.6995719521313 | etot = -28.1492812331841 +655000 ekin = 4.60546960877517 | erot = 2.96007185178719 | epot = -35.8223013228812 | etot = -28.2567598623188 +656000 ekin = 4.78956137676064 | erot = 3.38896158834621 | epot = -35.9826527468557 | etot = -27.8041297817489 +657000 ekin = 4.78481247088243 | erot = 3.67040934516473 | epot = -36.1522101931049 | etot = -27.6969883770578 +658000 ekin = 4.68735602442224 | erot = 4.10635530609359 | epot = -36.3122539915072 | etot = -27.5185426609914 +659000 ekin = 4.79643464434907 | erot = 4.3109166795532 | epot = -36.419822200132 | etot = -27.3124708762297 +660000 ekin = 4.65613606555515 | erot = 4.00182169137307 | epot = -36.5017357753405 | etot = -27.8437780184123 +661000 ekin = 4.53939481189422 | erot = 4.39327864100633 | epot = -36.5522379560179 | etot = -27.6195645031173 +662000 ekin = 4.62075189021993 | erot = 4.64171304234686 | epot = -36.5458752748482 | etot = -27.2834103422814 +663000 ekin = 4.60627251324235 | erot = 4.44191382325803 | epot = -36.5358428119696 | etot = -27.4876564754693 +664000 ekin = 4.53224877457463 | erot = 4.69535654970068 | epot = -36.5440045789042 | etot = -27.3163992546289 +665000 ekin = 4.33791904761007 | erot = 4.79511074251925 | epot = -36.5712979957099 | etot = -27.4382682055805 +666000 ekin = 4.01034004769843 | erot = 5.14475630277467 | epot = -36.6275167021873 | etot = -27.4724203517142 +667000 ekin = 3.92791037721622 | erot = 5.11805894759237 | epot = -36.702269731521 | etot = -27.6563004067124 +668000 ekin = 3.69207242860568 | erot = 4.95115852091685 | epot = -36.7748284431555 | etot = -28.1315974936329 +669000 ekin = 3.52850414694839 | erot = 5.30513713121047 | epot = -36.8468924103841 | etot = -28.0132511322252 +670000 ekin = 3.43685158392413 | erot = 5.67353767341476 | epot = -36.8571678878591 | etot = -27.7467786305202 +671000 ekin = 3.37237891900207 | erot = 4.81383151363256 | epot = -36.7898772614734 | etot = -28.6036668288388 +672000 ekin = 3.4214286448957 | erot = 4.47410705082151 | epot = -36.6509805759937 | etot = -28.7554448802765 +673000 ekin = 3.47620696197726 | erot = 4.53468812753541 | epot = -36.4695914666411 | etot = -28.4586963771284 +674000 ekin = 3.34015467342477 | erot = 4.56003540036704 | epot = -36.2728042740009 | etot = -28.3726142002091 +675000 ekin = 3.26558121431926 | erot = 4.75716318196978 | epot = -36.0812448824919 | etot = -28.0585004862029 +676000 ekin = 3.30557173090095 | erot = 4.66626180335478 | epot = -35.8858133485377 | etot = -27.9139798142819 +677000 ekin = 3.38252137148669 | erot = 4.6897922284426 | epot = -35.7238379181691 | etot = -27.6515243182398 +678000 ekin = 3.33430766992633 | erot = 4.45636421682294 | epot = -35.5898515746333 | etot = -27.799179687884 +679000 ekin = 3.26716522041019 | erot = 4.13643141690213 | epot = -35.528216056043 | etot = -28.1246194187307 +680000 ekin = 3.22330491222221 | erot = 4.11355311991397 | epot = -35.5522418172928 | etot = -28.2153837851566 +681000 ekin = 3.27654998707768 | erot = 4.40088508884104 | epot = -35.6343431031197 | etot = -27.956908027201 +682000 ekin = 3.38403402082966 | erot = 4.64957783602955 | epot = -35.7255960652577 | etot = -27.6919842083985 +683000 ekin = 3.58392532059449 | erot = 4.15499488835506 | epot = -35.8541956283831 | etot = -28.1152754194335 +684000 ekin = 3.63284008875691 | erot = 4.14497212696397 | epot = -36.0448350473496 | etot = -28.2670228316288 +685000 ekin = 3.75538152185656 | erot = 3.95609692494439 | epot = -36.2462524041832 | etot = -28.5347739573822 +686000 ekin = 3.91883145536709 | erot = 3.95298902028767 | epot = -36.4771155861902 | etot = -28.6052951105355 +687000 ekin = 4.05299881159141 | erot = 4.06027810523496 | epot = -36.7169526369127 | etot = -28.6036757200863 +688000 ekin = 4.13599667613283 | erot = 4.1033148925446 | epot = -36.9524101670391 | etot = -28.7130985983616 +689000 ekin = 4.25987754434121 | erot = 4.14481492316592 | epot = -37.19007759108 | etot = -28.7853851235729 +690000 ekin = 4.43074027682468 | erot = 4.04380513304424 | epot = -37.3931354089483 | etot = -28.9185899990794 +691000 ekin = 4.53821721573662 | erot = 3.80503345899004 | epot = -37.5576014163155 | etot = -29.2143507415889 +692000 ekin = 4.6415004277931 | erot = 3.59872997928144 | epot = -37.6895260553275 | etot = -29.449295648253 +693000 ekin = 4.69075885893 | erot = 3.47578918601706 | epot = -37.8114874122422 | etot = -29.6449393672951 +694000 ekin = 4.73822518662626 | erot = 3.8426375014852 | epot = -37.9027003996531 | etot = -29.3218377115416 +695000 ekin = 4.75494194627987 | erot = 3.78113333862433 | epot = -37.9681336831655 | etot = -29.4320583982613 +696000 ekin = 4.69786608199271 | erot = 3.785268211759 | epot = -38.0084908313003 | etot = -29.5253565375486 +697000 ekin = 4.69854328160514 | erot = 3.62432955932676 | epot = -38.0258612384502 | etot = -29.7029883975183 +698000 ekin = 4.71023285872909 | erot = 3.64111389234157 | epot = -38.030154734076 | etot = -29.6788079830054 +699000 ekin = 4.56773244343976 | erot = 3.71983710702499 | epot = -38.0529467082193 | etot = -29.7653771577546 +700000 ekin = 4.43155866208691 | erot = 3.53355461960284 | epot = -38.0685834921134 | etot = -30.1034702104236 +701000 ekin = 4.47548631411736 | erot = 3.38963138436219 | epot = -38.0500116139815 | etot = -30.184893915502 +702000 ekin = 4.46550513016984 | erot = 3.66852889097277 | epot = -38.0164512923402 | etot = -29.8824172711975 +703000 ekin = 4.38742906998813 | erot = 3.97599599383721 | epot = -37.9817705180946 | etot = -29.6183454542693 +704000 ekin = 4.41020682713676 | erot = 3.83147838533281 | epot = -37.9674346241365 | etot = -29.725749411667 +705000 ekin = 4.39308990786441 | erot = 3.75664217186778 | epot = -37.9282520396871 | etot = -29.7785199599549 +706000 ekin = 4.43040906703156 | erot = 4.12756254176888 | epot = -37.8939279543826 | etot = -29.3359563455822 +707000 ekin = 4.51700671633646 | erot = 3.77573523129449 | epot = -37.8444471024437 | etot = -29.5517051548127 +708000 ekin = 4.49065124304534 | erot = 3.88552877104003 | epot = -37.7744800646504 | etot = -29.3983000505651 +709000 ekin = 4.41855498291445 | erot = 3.53582586052311 | epot = -37.6656825257611 | etot = -29.7113016823236 +710000 ekin = 4.40535258977283 | erot = 3.3964950268898 | epot = -37.5466939944653 | etot = -29.7448463778027 +711000 ekin = 4.32709544005249 | erot = 3.54995473848094 | epot = -37.3866324258479 | etot = -29.5095822473145 +712000 ekin = 4.40620309390877 | erot = 3.71557442538528 | epot = -37.1793914331048 | etot = -29.0576139138107 +713000 ekin = 4.39226105260192 | erot = 3.64956114520319 | epot = -36.9592491146157 | etot = -28.9174269168105 +714000 ekin = 4.39459047651044 | erot = 3.58799428596579 | epot = -36.784410906283 | etot = -28.8018261438068 +715000 ekin = 4.41458674942589 | erot = 4.01850565037392 | epot = -36.5924446920393 | etot = -28.1593522922395 +716000 ekin = 4.33665938530708 | erot = 3.50452219695686 | epot = -36.4143425377368 | etot = -28.5731609554728 +717000 ekin = 4.18088462864047 | erot = 3.21190204008997 | epot = -36.2481677379303 | etot = -28.8553810691999 +718000 ekin = 4.03231025467833 | erot = 2.91104295996759 | epot = -36.1402693367142 | etot = -29.1969161220683 +719000 ekin = 3.97260579411823 | erot = 3.29783620298646 | epot = -36.0849771003503 | etot = -28.8145351032456 +720000 ekin = 3.82567789821304 | erot = 3.46218504309262 | epot = -36.1068353452665 | etot = -28.8189724039609 +721000 ekin = 3.83433718059043 | erot = 4.0308403694784 | epot = -36.186895804643 | etot = -28.3217182545742 +722000 ekin = 3.71300872765614 | erot = 3.84736896155716 | epot = -36.2838656104836 | etot = -28.7234879212703 +723000 ekin = 3.74703466957627 | erot = 3.71040850656838 | epot = -36.3812410760549 | etot = -28.9237978999102 +724000 ekin = 3.75607081603381 | erot = 4.0281353287461 | epot = -36.4992818358977 | etot = -28.7150756911178 +725000 ekin = 3.77808990085843 | erot = 4.20966764087112 | epot = -36.6263500488379 | etot = -28.6385925071083 +726000 ekin = 3.99703012102758 | erot = 3.67945861038329 | epot = -36.7651398392481 | etot = -29.0886511078373 +727000 ekin = 4.01741049095323 | erot = 3.72684228835757 | epot = -36.8887239674892 | etot = -29.1444711881784 +728000 ekin = 4.05655244457443 | erot = 3.64411335656443 | epot = -36.9831032192824 | etot = -29.2824374181435 +729000 ekin = 4.15914112670643 | erot = 3.22368867517317 | epot = -37.0758214193941 | etot = -29.6929916175145 +730000 ekin = 4.27496625989451 | erot = 3.03434396509882 | epot = -37.1060663359391 | etot = -29.7967561109457 +731000 ekin = 4.35621946146852 | erot = 3.31453862248439 | epot = -37.0811379025033 | etot = -29.4103798185504 +732000 ekin = 4.31460322853995 | erot = 3.19560214587384 | epot = -37.0358028654706 | etot = -29.5255974910568 +733000 ekin = 4.22952267957096 | erot = 3.20037871938027 | epot = -36.9673423522076 | etot = -29.5374409532564 +734000 ekin = 4.24709820971321 | erot = 3.10598269123747 | epot = -36.8800091287789 | etot = -29.5269282278282 +735000 ekin = 4.1498116292607 | erot = 3.12549638567499 | epot = -36.7838119752137 | etot = -29.508503960278 +736000 ekin = 4.20814181481995 | erot = 2.91522500178923 | epot = -36.7063833852254 | etot = -29.5830165686162 +737000 ekin = 4.01828120268363 | erot = 2.4049581257871 | epot = -36.6589611248556 | etot = -30.2357217963849 +738000 ekin = 4.0109403602871 | erot = 2.68632566149121 | epot = -36.6548343802831 | etot = -29.9575683585048 +739000 ekin = 4.14661584174285 | erot = 2.59506078530653 | epot = -36.6780631105762 | etot = -29.9363864835269 +740000 ekin = 4.08413039711058 | erot = 2.5736582399383 | epot = -36.7021237291572 | etot = -30.0443350921083 +741000 ekin = 4.10845660619335 | erot = 2.78416335535289 | epot = -36.7754492326734 | etot = -29.8828292711272 +742000 ekin = 4.09068760907316 | erot = 3.09866824560678 | epot = -36.8187451874514 | etot = -29.6293893327714 +743000 ekin = 3.96610963094549 | erot = 3.04878673776488 | epot = -36.8535622197271 | etot = -29.8386658510168 +744000 ekin = 3.97087885402889 | erot = 3.04950786237749 | epot = -36.8512621314665 | etot = -29.8308754150601 +745000 ekin = 3.78295099566549 | erot = 3.09154774657218 | epot = -36.8410165021283 | etot = -29.9665177598907 +746000 ekin = 3.88442560568566 | erot = 3.15773579416856 | epot = -36.8645704531052 | etot = -29.822409053251 +747000 ekin = 3.94794600572262 | erot = 3.04363515896638 | epot = -36.9228275975809 | etot = -29.9312464328919 +748000 ekin = 3.94186404778415 | erot = 3.24130800398446 | epot = -37.0438118682001 | etot = -29.8606398164315 +749000 ekin = 3.93262026571698 | erot = 3.71710044171245 | epot = -37.2109632789996 | etot = -29.5612425715701 +750000 ekin = 3.82713052636537 | erot = 4.02486049381798 | epot = -37.3854716207176 | etot = -29.5334806005343 +751000 ekin = 4.02336237200016 | erot = 4.23099342037398 | epot = -37.5518597142044 | etot = -29.2975039218302 +752000 ekin = 4.06152925021086 | erot = 3.76231639564706 | epot = -37.6809132611631 | etot = -29.8570676153051 +753000 ekin = 4.07859449791209 | erot = 3.97018598947917 | epot = -37.7593004103711 | etot = -29.7105199229799 +754000 ekin = 4.26771269586489 | erot = 4.64006960442447 | epot = -37.8141557249927 | etot = -28.9063734247033 +755000 ekin = 4.26666906965385 | erot = 4.77784474773988 | epot = -37.8576299963118 | etot = -28.813116178918 +756000 ekin = 4.29131147009744 | erot = 5.38525988164288 | epot = -37.8917845570813 | etot = -28.215213205341 +757000 ekin = 4.35562563894762 | erot = 5.14819699923428 | epot = -37.8935376948419 | etot = -28.38971505666 +758000 ekin = 4.22616249375219 | erot = 5.19713356473893 | epot = -37.8901713134434 | etot = -28.4668752549522 +759000 ekin = 4.24184449957189 | erot = 5.16496183591595 | epot = -37.8881235068914 | etot = -28.4813171714036 +760000 ekin = 4.23424644958513 | erot = 5.47628298706173 | epot = -37.9000330984186 | etot = -28.1895036617718 +761000 ekin = 4.26448749341646 | erot = 5.45907771030601 | epot = -37.9055730645776 | etot = -28.1820078608551 +762000 ekin = 4.22061932798822 | erot = 5.0436907431348 | epot = -37.9108772679059 | etot = -28.6465671967828 +763000 ekin = 4.09989014592177 | erot = 5.10778066514927 | epot = -37.9045250455563 | etot = -28.6968542344852 +764000 ekin = 4.18374834614789 | erot = 5.46818179899542 | epot = -37.8676566747124 | etot = -28.2157265295691 +765000 ekin = 4.08761418374907 | erot = 5.80858388049076 | epot = -37.8033181876414 | etot = -27.9071201234015 +766000 ekin = 4.03999541680448 | erot = 5.48136006660825 | epot = -37.7411893537014 | etot = -28.2198338702887 +767000 ekin = 4.01701285460389 | erot = 5.31665044278878 | epot = -37.6438611160225 | etot = -28.3101978186298 +768000 ekin = 3.97951625205955 | erot = 5.25792422549902 | epot = -37.5214426737365 | etot = -28.284002196178 +769000 ekin = 3.9904400552571 | erot = 5.21175341266104 | epot = -37.3810973556032 | etot = -28.178903887685 +770000 ekin = 3.99199742512011 | erot = 5.21810902470215 | epot = -37.1986211065215 | etot = -27.9885146566993 +771000 ekin = 3.82567851870023 | erot = 4.95130845103881 | epot = -36.9906650314344 | etot = -28.2136780616954 +772000 ekin = 3.72123202682095 | erot = 4.74084322348095 | epot = -36.744551321368 | etot = -28.2824760710661 +773000 ekin = 3.61186619870346 | erot = 4.4876416941515 | epot = -36.4404296878967 | etot = -28.3409217950418 +774000 ekin = 3.53238563321205 | erot = 4.08515606418301 | epot = -36.143048292969 | etot = -28.5255065955739 +775000 ekin = 3.61960121968344 | erot = 4.03007080844248 | epot = -35.8636424209005 | etot = -28.2139703927746 +776000 ekin = 3.50131397859649 | erot = 3.82783005287515 | epot = -35.5938202085502 | etot = -28.2646761770785 +777000 ekin = 3.40867202048171 | erot = 3.85221546935577 | epot = -35.4006619567299 | etot = -28.1397744668925 +778000 ekin = 3.4583803102866 | erot = 3.51853820068406 | epot = -35.2979750992065 | etot = -28.3210565882358 +779000 ekin = 3.42307480041793 | erot = 3.59321040457274 | epot = -35.2809430031739 | etot = -28.2646577981832 +780000 ekin = 3.42440692402583 | erot = 3.60521054559663 | epot = -35.3411249792456 | etot = -28.3115075096232 +781000 ekin = 3.46934151467013 | erot = 3.84731508491239 | epot = -35.4518670976728 | etot = -28.1352104980902 +782000 ekin = 3.52710406680765 | erot = 4.28376670942223 | epot = -35.5950260565868 | etot = -27.7841552803569 +783000 ekin = 3.61729821660962 | erot = 4.75537078140965 | epot = -35.7562125383786 | etot = -27.3835435403593 +784000 ekin = 3.58366553598354 | erot = 4.11380123135017 | epot = -35.8708728516403 | etot = -28.1734060843065 +785000 ekin = 3.63226984987139 | erot = 4.14613629449623 | epot = -35.9549809353062 | etot = -28.1765747909386 +786000 ekin = 3.55353155352182 | erot = 3.96170523540249 | epot = -36.0104316125791 | etot = -28.4951948236547 +787000 ekin = 3.65679390509465 | erot = 4.13482060006107 | epot = -36.0644977241083 | etot = -28.2728832189526 +788000 ekin = 3.867576992853 | erot = 4.10779053552871 | epot = -36.0997261456394 | etot = -28.1243586172577 +789000 ekin = 3.93645468274948 | erot = 4.27766163431813 | epot = -36.1406694170032 | etot = -27.9265530999356 +790000 ekin = 3.99051031327522 | erot = 3.95340487785031 | epot = -36.2018617372684 | etot = -28.2579465461428 +791000 ekin = 4.10452718423531 | erot = 3.99235351847299 | epot = -36.2624115283464 | etot = -28.1655308256382 +792000 ekin = 4.33302884516796 | erot = 3.8304429162741 | epot = -36.3357012610719 | etot = -28.1722294996298 +793000 ekin = 4.59966330091371 | erot = 3.74212535974473 | epot = -36.4314410279298 | etot = -28.0896523672713 +794000 ekin = 4.70509453521945 | erot = 3.73254571552344 | epot = -36.5039677226904 | etot = -28.0663274719476 +795000 ekin = 4.82373501353496 | erot = 3.69936645898632 | epot = -36.5467302591184 | etot = -28.0236287865971 +796000 ekin = 5.02825099690213 | erot = 3.6584589522484 | epot = -36.5441938749352 | etot = -27.8574839257846 +797000 ekin = 4.98369350470429 | erot = 3.33483563015644 | epot = -36.5302539300584 | etot = -28.2117247951976 +798000 ekin = 5.04627515833427 | erot = 3.25184431558307 | epot = -36.5269098314583 | etot = -28.228790357541 +799000 ekin = 4.96165968599483 | erot = 3.39539196017168 | epot = -36.5580084896252 | etot = -28.2009568434587 +800000 ekin = 4.9608728952381 | erot = 3.5493203329157 | epot = -36.6052154994127 | etot = -28.0950222712589 +801000 ekin = 4.96148873220033 | erot = 3.39995120227754 | epot = -36.6619752973789 | etot = -28.300535362901 +802000 ekin = 4.86744715226313 | erot = 3.35338258088214 | epot = -36.694222464791 | etot = -28.4733927316457 +803000 ekin = 4.75056128639555 | erot = 3.25410486957635 | epot = -36.7045390401487 | etot = -28.6998728841768 +804000 ekin = 4.78109129200104 | erot = 3.07765972882934 | epot = -36.6985265194181 | etot = -28.8397754985877 +805000 ekin = 4.82892493818659 | erot = 3.27499533781792 | epot = -36.6737874267385 | etot = -28.5698671507339 +806000 ekin = 4.74542372520125 | erot = 3.18323237798567 | epot = -36.6406513076366 | etot = -28.7119952044497 +807000 ekin = 4.64766139288033 | erot = 3.38424960796029 | epot = -36.647673088396 | etot = -28.6157620875554 +808000 ekin = 4.457078358644 | erot = 3.35175675914238 | epot = -36.7022500935494 | etot = -28.893414975763 +809000 ekin = 4.3267088759155 | erot = 3.32046355515555 | epot = -36.7741824114205 | etot = -29.1270099803495 +810000 ekin = 4.19642960492136 | erot = 3.20396083815701 | epot = -36.8832195227731 | etot = -29.4828290796948 +811000 ekin = 4.18603442116986 | erot = 3.54097838794745 | epot = -37.0402774324891 | etot = -29.3132646233718 +812000 ekin = 4.33190991624128 | erot = 3.67977508149037 | epot = -37.2334955671968 | etot = -29.2218105694651 +813000 ekin = 4.46701990899902 | erot = 3.84749046887853 | epot = -37.477006312962 | etot = -29.1624959350845 +814000 ekin = 4.70593563863401 | erot = 4.02074050200779 | epot = -37.7739765579915 | etot = -29.0473004173497 +815000 ekin = 4.61635561952674 | erot = 4.30893882425501 | epot = -38.0622407069035 | etot = -29.1369462631217 +816000 ekin = 4.66419241223469 | erot = 4.4334841646702 | epot = -38.3533945439941 | etot = -29.2557179670892 +817000 ekin = 4.61492034782231 | erot = 4.85896836140468 | epot = -38.6054729848482 | etot = -29.1315842756212 +818000 ekin = 4.6936135555876 | erot = 4.57560992803624 | epot = -38.8141140205622 | etot = -29.5448905369383 +819000 ekin = 4.99561997491631 | erot = 4.59057590873874 | epot = -38.9861314653861 | etot = -29.399935581731 +820000 ekin = 5.14251771001315 | erot = 4.38257454602503 | epot = -39.111979352787 | etot = -29.5868870967488 +821000 ekin = 5.21211790511143 | erot = 3.76493639645341 | epot = -39.1791873910091 | etot = -30.2021330894442 +822000 ekin = 5.22763747343407 | erot = 3.81993934721836 | epot = -39.2257832500634 | etot = -30.178206429411 +823000 ekin = 5.20824824630262 | erot = 3.61818509207447 | epot = -39.2577442235127 | etot = -30.4313108851356 +824000 ekin = 5.29481176259064 | erot = 3.61607107182839 | epot = -39.2930045776051 | etot = -30.382121743186 +825000 ekin = 5.34590564278881 | erot = 3.47605801675253 | epot = -39.3020776711429 | etot = -30.4801140116015 +826000 ekin = 5.38005087585683 | erot = 3.56002985231115 | epot = -39.2878928900552 | etot = -30.3478121618872 +827000 ekin = 5.38251681844313 | erot = 3.31581026558491 | epot = -39.2838973283757 | etot = -30.5855702443476 +828000 ekin = 5.30162295798738 | erot = 2.79999506814259 | epot = -39.2990437954941 | etot = -31.1974257693642 +829000 ekin = 5.34935471298468 | erot = 2.63380753851503 | epot = -39.3079384502706 | etot = -31.3247761987709 +830000 ekin = 5.15642397228279 | erot = 2.78944963383064 | epot = -39.3294203636004 | etot = -31.383546757487 +831000 ekin = 5.04271329110575 | erot = 3.07984504895767 | epot = -39.3562191308943 | etot = -31.2336607908309 +832000 ekin = 5.04415123872944 | erot = 3.36917057661257 | epot = -39.3458026730645 | etot = -30.9324808577225 +833000 ekin = 4.97652700754312 | erot = 3.1101682681075 | epot = -39.3003589046715 | etot = -31.2136636290209 +834000 ekin = 4.66785324148465 | erot = 2.98799062968242 | epot = -39.2007615011675 | etot = -31.5449176300004 +835000 ekin = 4.41967948410668 | erot = 3.24754240638231 | epot = -39.0370935965111 | etot = -31.3698717060221 +836000 ekin = 4.19399501172609 | erot = 3.40709899396411 | epot = -38.8824429433975 | etot = -31.2813489377073 +837000 ekin = 4.05102708476564 | erot = 3.50403284169295 | epot = -38.729129846576 | etot = -31.1740699201174 +838000 ekin = 3.94991363719696 | erot = 3.82377156946746 | epot = -38.5557937558051 | etot = -30.7821085491406 +839000 ekin = 3.7432666531872 | erot = 3.97324655976193 | epot = -38.3643816043728 | etot = -30.6478683914237 +840000 ekin = 3.70351574528206 | erot = 3.51244886217305 | epot = -38.1559200259223 | etot = -30.9399554184672 +841000 ekin = 3.60547887438337 | erot = 3.69151206405111 | epot = -37.9552189953845 | etot = -30.65822805695 +842000 ekin = 3.38591284745953 | erot = 3.48115901302697 | epot = -37.764748291951 | etot = -30.8976764314645 +843000 ekin = 3.11807787995847 | erot = 3.24962582172167 | epot = -37.5931200484565 | etot = -31.2254163467764 +844000 ekin = 3.03125896851695 | erot = 3.10915311466782 | epot = -37.405355484813 | etot = -31.2649434016282 +845000 ekin = 2.84759324027358 | erot = 3.53115382226828 | epot = -37.2260086331774 | etot = -30.8472615706355 +846000 ekin = 2.83613069836887 | erot = 3.4149752298821 | epot = -37.0853206047919 | etot = -30.8342146765409 +847000 ekin = 2.82518542790846 | erot = 3.9264613760552 | epot = -36.974096592552 | etot = -30.2224497885884 +848000 ekin = 2.80356101967319 | erot = 3.75897131812122 | epot = -36.8749675315762 | etot = -30.3124351937818 +849000 ekin = 2.84159199816781 | erot = 3.65493979263187 | epot = -36.779890805585 | etot = -30.2833590147853 +850000 ekin = 2.91517374365713 | erot = 3.25543936029208 | epot = -36.7388454898329 | etot = -30.5682323858837 +851000 ekin = 3.08764953673658 | erot = 3.74455145978192 | epot = -36.7223642181885 | etot = -29.89016322167 +852000 ekin = 3.20356705871772 | erot = 3.86422941824802 | epot = -36.7413165099177 | etot = -29.6735200329519 +853000 ekin = 3.25796036952201 | erot = 4.25509323905638 | epot = -36.7658517979722 | etot = -29.2527981893938 +854000 ekin = 3.57244822927054 | erot = 4.18969744123878 | epot = -36.8021340521259 | etot = -29.0399883816166 +855000 ekin = 3.61706783412732 | erot = 4.16292249791896 | epot = -36.8626923862677 | etot = -29.0827020542214 +856000 ekin = 3.78538239755829 | erot = 4.1125355160369 | epot = -36.9244661414311 | etot = -29.0265482278359 +857000 ekin = 3.78178847655943 | erot = 4.13628071929874 | epot = -37.0292483027703 | etot = -29.1111791069121 +858000 ekin = 3.79767899411072 | erot = 4.25390024597238 | epot = -37.1883443366299 | etot = -29.1367650965468 +859000 ekin = 3.79646558910104 | erot = 4.39490149090002 | epot = -37.3423128301936 | etot = -29.1509457501926 +860000 ekin = 3.86711139340656 | erot = 4.91957560544927 | epot = -37.4915022932753 | etot = -28.7048152944195 +861000 ekin = 3.99177075241214 | erot = 4.92589410248027 | epot = -37.5868681074752 | etot = -28.6692032525828 +862000 ekin = 4.09777488770542 | erot = 4.85487231115203 | epot = -37.6175250863673 | etot = -28.6648778875099 +863000 ekin = 4.13925231113358 | erot = 4.50896117392437 | epot = -37.5986086016745 | etot = -28.9503951166166 +864000 ekin = 4.14764866587401 | erot = 4.42487018235784 | epot = -37.5204132439135 | etot = -28.9478943956816 +865000 ekin = 4.14664914911124 | erot = 4.25648196395957 | epot = -37.3939280409712 | etot = -28.9907969279004 +866000 ekin = 4.14214320133623 | erot = 4.18089045470408 | epot = -37.2179460829705 | etot = -28.8949124269302 +867000 ekin = 4.2533355578276 | erot = 3.91180056253338 | epot = -37.0368358637648 | etot = -28.8716997434038 +868000 ekin = 4.25544635673599 | erot = 4.03934502097771 | epot = -36.8925237407717 | etot = -28.597732363058 +869000 ekin = 4.24112681076696 | erot = 4.01454747655037 | epot = -36.8084367274639 | etot = -28.5527624401466 +870000 ekin = 4.33478513327969 | erot = 3.78349131070103 | epot = -36.7681636745506 | etot = -28.6498872305699 +871000 ekin = 4.17502061003877 | erot = 3.95421063050501 | epot = -36.789978024709 | etot = -28.6607467841652 +872000 ekin = 4.17603847735387 | erot = 3.83768938083755 | epot = -36.8688005631079 | etot = -28.8550727049165 +873000 ekin = 4.41693719639055 | erot = 4.07505566261771 | epot = -36.9767379853353 | etot = -28.484745126327 +874000 ekin = 4.41295334009066 | erot = 4.18394759913442 | epot = -37.1369142438402 | etot = -28.5400133046152 +875000 ekin = 4.5295533495583 | erot = 4.19580464695389 | epot = -37.3370998777418 | etot = -28.6117418812297 +876000 ekin = 4.61247068682014 | erot = 4.50897081857259 | epot = -37.524834933576 | etot = -28.4033934281833 +877000 ekin = 4.76533246608885 | erot = 4.08201826719388 | epot = -37.6873606048148 | etot = -28.8400098715321 +878000 ekin = 4.86109701096016 | erot = 4.03315572964805 | epot = -37.8092910984796 | etot = -28.9150383578714 +879000 ekin = 4.93322526419341 | erot = 3.94479688456014 | epot = -37.8433128250789 | etot = -28.9652906763253 +880000 ekin = 4.911777192825 | erot = 3.90966953329923 | epot = -37.7988935874835 | etot = -28.9774468613593 +881000 ekin = 4.87595051611175 | erot = 3.76638474533256 | epot = -37.6791282073065 | etot = -29.0367929458622 +882000 ekin = 4.80398792776511 | erot = 3.52725045147228 | epot = -37.4958553191689 | etot = -29.1646169399315 +883000 ekin = 4.56372183805733 | erot = 3.17268134771393 | epot = -37.3026048485139 | etot = -29.5662016627427 +884000 ekin = 4.38408070690437 | erot = 2.95287988074889 | epot = -37.1164899885621 | etot = -29.7795294009088 +885000 ekin = 4.21401267631408 | erot = 3.28627816384396 | epot = -36.9423946246094 | etot = -29.4421037844513 +886000 ekin = 3.94208450895983 | erot = 3.61827008671944 | epot = -36.8244889717529 | etot = -29.2641343760737 +887000 ekin = 3.76025689669472 | erot = 3.89282193563569 | epot = -36.7542446517053 | etot = -29.1011658193749 +888000 ekin = 3.58518173626078 | erot = 4.10918051627477 | epot = -36.7235080282687 | etot = -29.0291457757332 +889000 ekin = 3.52227905598844 | erot = 4.53948895643707 | epot = -36.742334591686 | etot = -28.6805665792605 +890000 ekin = 3.48725850687346 | erot = 4.91651845671102 | epot = -36.81107494511 | etot = -28.4072979815255 +891000 ekin = 3.51807183016393 | erot = 5.36785996033029 | epot = -36.9187079043872 | etot = -28.0327761138929 +892000 ekin = 3.48651441482314 | erot = 5.25687644163395 | epot = -37.0005216584211 | etot = -28.257130801964 +893000 ekin = 3.51467838154865 | erot = 5.65149044087769 | epot = -37.05944534206 | etot = -27.8932765196337 +894000 ekin = 3.45974654612344 | erot = 5.22169711042801 | epot = -37.1020642679859 | etot = -28.4206206114344 +895000 ekin = 3.57216437063283 | erot = 5.4089506797762 | epot = -37.1028729086242 | etot = -28.1217578582152 +896000 ekin = 3.56655921068021 | erot = 5.69090228219818 | epot = -37.070821741523 | etot = -27.8133602486446 +897000 ekin = 3.57757547802829 | erot = 5.90228049359271 | epot = -36.9859514532974 | etot = -27.5060954816764 +898000 ekin = 3.52295514054008 | erot = 5.84538360240597 | epot = -36.8484715408745 | etot = -27.4801327979284 +899000 ekin = 3.42191869063631 | erot = 5.47174915922289 | epot = -36.6856616378147 | etot = -27.7919937879555 +900000 ekin = 3.45720121516806 | erot = 5.59973772512064 | epot = -36.5148133918258 | etot = -27.4578744515371 +901000 ekin = 3.51607619901442 | erot = 5.88763510779773 | epot = -36.2859464010575 | etot = -26.8822350942454 +902000 ekin = 3.56087621117169 | erot = 5.17399063106742 | epot = -36.0621785767848 | etot = -27.3273117345457 +903000 ekin = 3.56470936099193 | erot = 5.0736169800556 | epot = -35.8794588183624 | etot = -27.2411324773149 +904000 ekin = 3.64294879518613 | erot = 5.28022715353213 | epot = -35.7543216612838 | etot = -26.8311457125655 +905000 ekin = 3.72447152602285 | erot = 5.02657007424527 | epot = -35.6582804909764 | etot = -26.9072388907083 +906000 ekin = 3.75914133677088 | erot = 4.63070748715842 | epot = -35.612999504401 | etot = -27.2231506804717 +907000 ekin = 4.00046169414558 | erot = 4.63743176603131 | epot = -35.6087015116536 | etot = -26.9708080514767 +908000 ekin = 3.98050966425464 | erot = 4.23795607914891 | epot = -35.6020003534147 | etot = -27.3835346100112 +909000 ekin = 4.14488755712815 | erot = 3.77771446920705 | epot = -35.5819012555833 | etot = -27.6592992292481 +910000 ekin = 4.1887889926356 | erot = 3.85878998652561 | epot = -35.5853308204891 | etot = -27.5377518413279 +911000 ekin = 4.15448454864758 | erot = 3.93063753948176 | epot = -35.6075046071718 | etot = -27.5223825190425 +912000 ekin = 4.30922033402802 | erot = 4.53644215925805 | epot = -35.6368602869835 | etot = -26.7911977936974 +913000 ekin = 4.42050627097558 | erot = 4.36559538892952 | epot = -35.6635505470047 | etot = -26.8774488870996 +914000 ekin = 4.6403841670674 | erot = 4.57708989772375 | epot = -35.6621612967527 | etot = -26.4446872319616 +915000 ekin = 4.71121950507705 | erot = 4.34018648406813 | epot = -35.6015140360094 | etot = -26.5501080468642 +916000 ekin = 4.67735943325919 | erot = 4.0723772918886 | epot = -35.4903050476419 | etot = -26.7405683224941 +917000 ekin = 4.78142703705638 | erot = 4.20198791892886 | epot = -35.3917685265256 | etot = -26.4083535705404 +918000 ekin = 4.7742119869693 | erot = 4.42971373988814 | epot = -35.2582637676414 | etot = -26.0543380407839 +919000 ekin = 4.73422216252914 | erot = 4.77044814340051 | epot = -35.0931913565728 | etot = -25.5885210506432 +920000 ekin = 4.64583700129848 | erot = 4.69774436792081 | epot = -34.9395895324837 | etot = -25.5960081632644 +921000 ekin = 4.61516328269964 | erot = 4.43350879426936 | epot = -34.8128426462854 | etot = -25.7641705693164 +922000 ekin = 4.55621337364178 | erot = 4.21768777753525 | epot = -34.731272035168 | etot = -25.957370883991 +923000 ekin = 4.59034826680215 | erot = 4.50920703076205 | epot = -34.7044992141229 | etot = -25.6049439165587 +924000 ekin = 4.58356240196282 | erot = 4.62074320796255 | epot = -34.7126986327434 | etot = -25.5083930228181 +925000 ekin = 4.53220072800684 | erot = 4.79254817721302 | epot = -34.7588998026867 | etot = -25.4341508974668 +926000 ekin = 4.55832715206546 | erot = 5.00471911281283 | epot = -34.8080246038197 | etot = -25.2449783389414 +927000 ekin = 4.62575171089084 | erot = 4.71181044830637 | epot = -34.8667293476369 | etot = -25.5291671884397 +928000 ekin = 4.6865737520682 | erot = 4.76234601746956 | epot = -34.9159498367978 | etot = -25.4670300672601 +929000 ekin = 4.70610289156496 | erot = 5.07097104655825 | epot = -34.9791697926812 | etot = -25.202095854558 +930000 ekin = 4.79474071813525 | erot = 5.21915381885372 | epot = -35.0589708185242 | etot = -25.0450762815352 +931000 ekin = 4.69039359230198 | erot = 5.48593447848963 | epot = -35.1099047138404 | etot = -24.9335766430488 +932000 ekin = 4.7111009460339 | erot = 5.4720468535618 | epot = -35.1612846037869 | etot = -24.9781368041912 +933000 ekin = 4.76369652677887 | erot = 5.41370570081894 | epot = -35.2317575147351 | etot = -25.0543552871373 +934000 ekin = 4.83643894391789 | erot = 5.23508631414153 | epot = -35.3109086744022 | etot = -25.2393834163428 +935000 ekin = 4.76586014730436 | erot = 5.22865540833756 | epot = -35.3670038676071 | etot = -25.3724883119652 +936000 ekin = 4.7459923218933 | erot = 5.40903849081523 | epot = -35.4141584031107 | etot = -25.2591275904022 +937000 ekin = 4.70665366838905 | erot = 5.90535300927779 | epot = -35.4573569432724 | etot = -24.8453502656056 +938000 ekin = 4.73520980048979 | erot = 5.48994015212931 | epot = -35.4717259493596 | etot = -25.2465759967405 +939000 ekin = 4.66471904112519 | erot = 5.58667162801307 | epot = -35.4363389851306 | etot = -25.1849483159923 +940000 ekin = 4.73670308439177 | erot = 5.59502045341229 | epot = -35.3410735898404 | etot = -25.0093500520363 +941000 ekin = 4.56546752366378 | erot = 5.16939612930462 | epot = -35.2196425314963 | etot = -25.4847788785279 +942000 ekin = 4.36600564082669 | erot = 4.55609433699451 | epot = -35.0782455188876 | etot = -26.1561455410664 +943000 ekin = 4.27680501590838 | erot = 4.77186490926422 | epot = -34.9346146494824 | etot = -25.8859447243098 +944000 ekin = 4.17576408254737 | erot = 4.64476704064562 | epot = -34.7936442239135 | etot = -25.9731131007205 +945000 ekin = 4.08165692512371 | erot = 4.64307958398346 | epot = -34.7241648822137 | etot = -25.9994283731065 +946000 ekin = 3.98238337685344 | erot = 4.33903183997964 | epot = -34.7208981880722 | etot = -26.3994829712391 +947000 ekin = 4.11312487406461 | erot = 4.25698162025787 | epot = -34.8023164533948 | etot = -26.4322099590723 +948000 ekin = 4.03905965504869 | erot = 4.28038925266087 | epot = -34.9281986674362 | etot = -26.6087497597266 +949000 ekin = 4.1208125166908 | erot = 4.40083354097111 | epot = -35.1348098866939 | etot = -26.613163829032 +950000 ekin = 4.19947300195128 | erot = 4.46892156642135 | epot = -35.3299547862506 | etot = -26.661560217878 +951000 ekin = 4.28802819218884 | erot = 4.36807424436335 | epot = -35.5595339264246 | etot = -26.9034314898725 +952000 ekin = 4.44618066979578 | erot = 4.88998578448103 | epot = -35.7762645912068 | etot = -26.44009813693 +953000 ekin = 4.5302283554923 | erot = 4.90684636989476 | epot = -35.9402525430858 | etot = -26.5031778176987 +954000 ekin = 4.65793433635961 | erot = 4.95789701943277 | epot = -36.1007223995933 | etot = -26.4848910438009 +955000 ekin = 4.68472849923027 | erot = 4.84778271057312 | epot = -36.2250094081951 | etot = -26.6924981983917 +956000 ekin = 4.83489144923538 | erot = 4.61252423076221 | epot = -36.2912267944712 | etot = -26.8438111144736 +957000 ekin = 4.83158754758409 | erot = 4.0642787483582 | epot = -36.3314048744553 | etot = -27.435538578513 +958000 ekin = 4.95872508890374 | erot = 3.8676428932311 | epot = -36.3554965538545 | etot = -27.5291285717197 +959000 ekin = 4.88220034385472 | erot = 3.76501141985342 | epot = -36.3703754351938 | etot = -27.7231636714857 +960000 ekin = 4.96739750076015 | erot = 3.7014398632156 | epot = -36.3537104260633 | etot = -27.6848730620876 +961000 ekin = 5.05073619222996 | erot = 3.58723306284446 | epot = -36.3292284086296 | etot = -27.6912591535552 +962000 ekin = 5.10220917296366 | erot = 3.43365806618373 | epot = -36.2926607322774 | etot = -27.75679349313 +963000 ekin = 5.25727455724212 | erot = 3.39047088285921 | epot = -36.2233249912223 | etot = -27.575579551121 +964000 ekin = 5.33892942752082 | erot = 3.38850636488331 | epot = -36.1631800361723 | etot = -27.4357442437681 +965000 ekin = 5.2970730958468 | erot = 3.40709075904151 | epot = -36.114647791202 | etot = -27.4104839363137 +966000 ekin = 5.27380254283778 | erot = 3.34984185029643 | epot = -36.0934598827503 | etot = -27.4698154896161 +967000 ekin = 5.19975037009079 | erot = 3.54967607074502 | epot = -36.1222651146807 | etot = -27.3728386738448 +968000 ekin = 5.22098509097155 | erot = 3.3892004067814 | epot = -36.1570868906286 | etot = -27.5469013928757 +969000 ekin = 5.01248198517068 | erot = 3.26201512253228 | epot = -36.2130447987792 | etot = -27.9385476910762 +970000 ekin = 4.97914863237106 | erot = 3.76343819077311 | epot = -36.2895058744145 | etot = -27.5469190512703 +971000 ekin = 5.04224300192785 | erot = 3.59024832311319 | epot = -36.3590409977869 | etot = -27.7265496727458 +972000 ekin = 5.05787332232175 | erot = 3.83558558676151 | epot = -36.3997125264456 | etot = -27.5062536173623 +973000 ekin = 5.01777031588935 | erot = 3.27986497682726 | epot = -36.4166837336011 | etot = -28.1190484408845 +974000 ekin = 4.96186842907979 | erot = 3.23479851019171 | epot = -36.4352005399393 | etot = -28.2385336006678 +975000 ekin = 4.97224363278502 | erot = 3.35077904927888 | epot = -36.4557098060367 | etot = -28.1326871239728 +976000 ekin = 5.0162553138043 | erot = 3.41837200675041 | epot = -36.4643526378271 | etot = -28.0297253172724 +977000 ekin = 5.04359880486583 | erot = 3.40669885598936 | epot = -36.4673967616966 | etot = -28.0170991008414 +978000 ekin = 4.9681411602187 | erot = 3.39885422893789 | epot = -36.4671439769122 | etot = -28.1001485877556 +979000 ekin = 4.68494120169249 | erot = 3.87226166481083 | epot = -36.4696261905049 | etot = -27.9124233240016 +980000 ekin = 4.80514576212701 | erot = 3.73614562894005 | epot = -36.475376838153 | etot = -27.9340854470859 +981000 ekin = 4.85375109376202 | erot = 4.35522911699943 | epot = -36.490277579472 | etot = -27.2812973687106 +982000 ekin = 4.79648806853116 | erot = 4.15595945903746 | epot = -36.5084812040106 | etot = -27.556033676442 +983000 ekin = 4.75907969484057 | erot = 4.43556787871506 | epot = -36.5083539693145 | etot = -27.3137063957588 +984000 ekin = 4.81598118843888 | erot = 4.52957555705298 | epot = -36.5383410952843 | etot = -27.1927843497924 +985000 ekin = 4.87924474650941 | erot = 4.31630979014036 | epot = -36.577700648078 | etot = -27.3821461114282 +986000 ekin = 4.77128314224537 | erot = 4.12408981491498 | epot = -36.5819281400531 | etot = -27.6865551828927 +987000 ekin = 4.70900566206185 | erot = 4.08922713836866 | epot = -36.5892891612732 | etot = -27.7910563608427 +988000 ekin = 4.6968564492698 | erot = 4.03217145235668 | epot = -36.6289948782934 | etot = -27.8999669766669 +989000 ekin = 4.56955203825019 | erot = 4.16364650343056 | epot = -36.6885496975525 | etot = -27.9553511558718 +990000 ekin = 4.56207337974517 | erot = 3.92865148644801 | epot = -36.7375440238776 | etot = -28.2468191576844 +991000 ekin = 4.4586326947315 | erot = 3.99370804360007 | epot = -36.8046932644695 | etot = -28.3523525261379 +992000 ekin = 4.52516169637469 | erot = 4.19036473784407 | epot = -36.9045951669892 | etot = -28.1890687327704 +993000 ekin = 4.26593637770936 | erot = 4.55899726308496 | epot = -37.0283922292365 | etot = -28.2034585884422 +994000 ekin = 4.14968593987806 | erot = 4.67871188882193 | epot = -37.1561829580762 | etot = -28.3277851293762 +995000 ekin = 4.20875361664816 | erot = 4.51127733270458 | epot = -37.285893138091 | etot = -28.5658621887383 +996000 ekin = 4.10968366763525 | erot = 4.25871927923692 | epot = -37.3745810703536 | etot = -29.0061781234814 +997000 ekin = 4.00616178451074 | erot = 4.48911641515844 | epot = -37.4314666701152 | etot = -28.936188470446 +998000 ekin = 4.02180091279274 | erot = 4.35841167717687 | epot = -37.4443636100105 | etot = -29.0641510200409 +999000 ekin = 4.07504562975234 | erot = 4.2623087345041 | epot = -37.4098012996852 | etot = -29.0724469354287 +1000000 ekin = 3.90433765200202 | erot = 4.66881888228247 | epot = -37.3063332342133 | etot = -28.7331766999288 + 1000000 0.10411567 -1.4674304 0.032571422 -1.2846921 -6.6175275e-05 64000 +Loop time of 46.707 on 4 procs for 1000000 steps with 26 atoms + +Performance: 18498.300 tau/day, 21410.069 timesteps/s +99.7% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 12.76 | 20.213 | 37.557 | 224.0 | 43.28 +Bond | 0.40923 | 0.55415 | 0.69879 | 19.0 | 1.19 +Neigh | 0.011178 | 0.011362 | 0.011538 | 0.1 | 0.02 +Comm | 5.0567 | 23.133 | 31.358 | 218.8 | 49.53 +Output | 0.11779 | 0.13598 | 0.14356 | 2.9 | 0.29 +Modify | 1.5587 | 2.2266 | 2.8695 | 42.6 | 4.77 +Other | | 0.4324 | | | 0.93 + +Nlocal: 6.50000 ave 10 max 3 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Nghost: 19.5000 ave 23 max 16 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Neighs: 75.2500 ave 190 max 23 min +Histogram: 1 2 0 0 0 0 0 0 0 1 + +Total # of neighbors = 301 +Ave neighs/atom = 11.576923 +Ave special neighs/atom = 5.0769231 +Neighbor list builds = 1000 +Dangerous builds = 0 + +write_data last_config.${number}.* nocoeff +write_data last_config.4.* nocoeff +System init for write_data ... +#write_restart last_config.${number}.* +Total wall time: 0:00:46 diff --git a/examples/PACKAGES/cgdna/examples/oxDNA2/unique_bp/log.2Jul21.duplex4.8type.g++.1 b/examples/PACKAGES/cgdna/examples/oxDNA2/unique_bp/log.2Jul21.duplex4.8type.g++.1 new file mode 100644 index 0000000000..c3c8dbcc9f --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/oxDNA2/unique_bp/log.2Jul21.duplex4.8type.g++.1 @@ -0,0 +1,1272 @@ +LAMMPS (2 Jul 2021) +variable number equal 8 +variable ofreq equal 1000 +variable efreq equal 1000 + +variable ntype equal 8 + +variable T equal 0.1 +variable rhos equal 0.2 + +units lj + +dimension 3 + +newton on + +boundary p p p + +atom_style hybrid bond ellipsoid oxdna +WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (../atom_vec_hybrid.cpp:157) +atom_modify sort 0 1.0 + +# Pair interactions require lists of neighbours to be calculated +neighbor 2.0 bin +neigh_modify every 10 delay 0 check yes + +read_data data.duplex4.8type +Reading data file ... + orthogonal box = (-20.000000 -20.000000 -20.000000) to (20.000000 20.000000 20.000000) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 26 atoms + reading velocities ... + 26 velocities + scanning bonds ... + 1 = max bonds/atom + 26 ellipsoids + reading bonds ... + 24 bonds +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 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 = 0.000 seconds + read_data CPU = 0.004 seconds + +mass * 3.1575 # sets per-type mass if not in data file +set atom * mass 3.1575 # sets per-atom mass +Setting atom values ... + 26 settings made for mass + +group all type 1 8 +26 atoms in group all + +# oxDNA2 bond interactions - FENE backbone +bond_style oxdna2/fene +bond_coeff * 2.0 0.25 0.7564 +special_bonds lj 0 1 1 +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 1 1 + special bond factors coul: 0 0 0 + 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 = 0.000 seconds + +# 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 0.75 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 0.75 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 + +label loop +variable base loop ${ntype} +variable base loop 8 + variable basemod equal ${base}%4 + variable basemod equal 1%4 + if "${basemod} == 1" then "variable comp equal ${base}+3" "pair_coeff ${base} ${comp} 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" +variable comp equal ${base}+3 +variable comp equal 1+3 +pair_coeff ${base} ${comp} 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 1 ${comp} oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 1 4 oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 + if "${basemod} == 2" then "variable comp equal ${base}+1" "pair_coeff ${base} ${comp} 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" +next base +jump in.duplex4.8type loop +variable base loop ${ntype} +variable base loop 8 + variable basemod equal ${base}%4 + variable basemod equal 2%4 + if "${basemod} == 1" then "variable comp equal ${base}+3" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45" + if "${basemod} == 2" then "variable comp equal ${base}+1" "pair_coeff ${base} ${comp} 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" +variable comp equal ${base}+1 +variable comp equal 2+1 +pair_coeff ${base} ${comp} 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 ${comp} 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 +next base +jump in.duplex4.8type loop +variable base loop ${ntype} +variable base loop 8 + variable basemod equal ${base}%4 + variable basemod equal 3%4 + if "${basemod} == 1" then "variable comp equal ${base}+3" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45" + if "${basemod} == 2" then "variable comp equal ${base}+1" "pair_coeff ${base} ${comp} 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" +next base +jump in.duplex4.8type loop +variable base loop ${ntype} +variable base loop 8 + variable basemod equal ${base}%4 + variable basemod equal 4%4 + if "${basemod} == 1" then "variable comp equal ${base}+3" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45" + if "${basemod} == 2" then "variable comp equal ${base}+1" "pair_coeff ${base} ${comp} 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" +next base +jump in.duplex4.8type loop +variable base loop ${ntype} +variable base loop 8 + variable basemod equal ${base}%4 + variable basemod equal 5%4 + if "${basemod} == 1" then "variable comp equal ${base}+3" "pair_coeff ${base} ${comp} 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" +variable comp equal ${base}+3 +variable comp equal 5+3 +pair_coeff ${base} ${comp} 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 5 ${comp} oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 5 8 oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 + if "${basemod} == 2" then "variable comp equal ${base}+1" "pair_coeff ${base} ${comp} 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" +next base +jump in.duplex4.8type loop +variable base loop ${ntype} +variable base loop 8 + variable basemod equal ${base}%4 + variable basemod equal 6%4 + if "${basemod} == 1" then "variable comp equal ${base}+3" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45" + if "${basemod} == 2" then "variable comp equal ${base}+1" "pair_coeff ${base} ${comp} 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" +variable comp equal ${base}+1 +variable comp equal 6+1 +pair_coeff ${base} ${comp} 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 6 ${comp} 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 6 7 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 +next base +jump in.duplex4.8type loop +variable base loop ${ntype} +variable base loop 8 + variable basemod equal ${base}%4 + variable basemod equal 7%4 + if "${basemod} == 1" then "variable comp equal ${base}+3" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45" + if "${basemod} == 2" then "variable comp equal ${base}+1" "pair_coeff ${base} ${comp} 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" +next base +jump in.duplex4.8type loop +variable base loop ${ntype} +variable base loop 8 + variable basemod equal ${base}%4 + variable basemod equal 8%4 + if "${basemod} == 1" then "variable comp equal ${base}+3" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45" + if "${basemod} == 2" then "variable comp equal ${base}+1" "pair_coeff ${base} ${comp} 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" +next base +jump in.duplex4.8type loop + +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} ${rhos} 0.815 +pair_coeff * * oxdna2/dh 0.1 ${rhos} 0.815 +pair_coeff * * oxdna2/dh 0.1 0.2 0.815 + +# Langevin dynamics +fix 1 all nve/asphere +fix 2 all langevin ${T} ${T} 2.5 457145 angmom 10 +fix 2 all langevin 0.1 ${T} 2.5 457145 angmom 10 +fix 2 all langevin 0.1 0.1 2.5 457145 angmom 10 + +timestep 1e-5 + +#comm_style tiled +fix 3 all balance 1000 1.03 shift xyz 10 1.03 +comm_modify cutoff 3.8 + +compute quat all property/atom quatw quati quatj quatk + +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}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump out all custom 1000 out.${number}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump out all custom 1000 out.8.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump_modify out sort id +dump_modify out format line "%d %d %d %22.15le %22.15le %22.15le %d %d %d %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le" + +run 1000000 +Neighbor list info ... + update every 10 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 5.6389877 + ghost atom cutoff = 5.6389877 + binsize = 2.8194939, bins = 15 15 15 + 5 neighbor lists, perpetual/occasional/extra = 5 0 0 + (1) pair oxdna2/excv, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard + (2) pair oxdna2/hbond, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (3) pair oxdna2/xstk, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (4) pair oxdna2/coaxstk, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (5) pair oxdna2/dh, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +WARNING: Communication cutoff adjusted to 5.638987723814632 (../comm.cpp:739) +0 ekin = 3.74991604702378 | erot = 3.45272678980464 | epot = -37.374200901142 | etot = -30.1715580643136 +Per MPI rank memory allocation (min/avg/max) = 9.328 | 9.328 | 9.328 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 0 0.099997761 -1.4717559 0.03428661 -1.2932417 5.6146609e-05 64000 +1000 ekin = 3.83184879800819 | erot = 3.50203401022062 | epot = -37.4730508915114 | etot = -30.1391680832826 +2000 ekin = 3.82227374831519 | erot = 3.79878100905234 | epot = -37.616191007464 | etot = -29.9951362500965 +3000 ekin = 3.90938932030971 | erot = 4.1584025695072 | epot = -37.7430329723255 | etot = -29.6752410825086 +4000 ekin = 3.82373321902577 | erot = 4.12183047279799 | epot = -37.8313543569025 | etot = -29.8857906650787 +5000 ekin = 3.7245469506492 | erot = 4.29953523687407 | epot = -37.8617217220934 | etot = -29.8376395345701 +6000 ekin = 3.75585156536887 | erot = 4.31270713695362 | epot = -37.8280629310505 | etot = -29.759504228728 +7000 ekin = 3.7932674084105 | erot = 4.16508360466875 | epot = -37.7640947397913 | etot = -29.8057437267121 +8000 ekin = 3.74746489835263 | erot = 4.25243425677967 | epot = -37.6835135449588 | etot = -29.6836143898265 +9000 ekin = 3.70802697723781 | erot = 4.00193184819411 | epot = -37.5899388200959 | etot = -29.879979994664 +10000 ekin = 3.58135597641079 | erot = 3.86411518632772 | epot = -37.5041732418663 | etot = -30.0587020791278 +11000 ekin = 3.45122934445655 | erot = 4.1703535299311 | epot = -37.4859882561369 | etot = -29.8644053817493 +12000 ekin = 3.42435863038453 | erot = 4.21487472538924 | epot = -37.5307136425246 | etot = -29.8914802867508 +13000 ekin = 3.40216979362993 | erot = 4.07292918248782 | epot = -37.6378499557145 | etot = -30.1627509795968 +14000 ekin = 3.2921331552169 | erot = 4.50441987673251 | epot = -37.7761364031321 | etot = -29.9795833711827 +15000 ekin = 3.36883179726036 | erot = 4.91359031415192 | epot = -37.9357367952089 | etot = -29.6533146837966 +16000 ekin = 3.30177911852248 | erot = 5.09593415997444 | epot = -38.143737189117 | etot = -29.7460239106201 +17000 ekin = 3.27867865291038 | erot = 5.45789581601551 | epot = -38.3785999463332 | etot = -29.6420254774073 +18000 ekin = 3.36770908750654 | erot = 5.63036493519878 | epot = -38.5970397067551 | etot = -29.5989656840498 +19000 ekin = 3.29802639540141 | erot = 5.4561639608394 | epot = -38.7810833463914 | etot = -30.0268929901506 +20000 ekin = 3.28760849058064 | erot = 5.26031945979083 | epot = -38.9429500949467 | etot = -30.3950221445752 +21000 ekin = 3.32772748450133 | erot = 5.34990394778077 | epot = -39.0618181252056 | etot = -30.3841866929235 +22000 ekin = 3.34298346296243 | erot = 5.12273250375884 | epot = -39.1360899153793 | etot = -30.670373948658 +23000 ekin = 3.38280280428755 | erot = 5.14933572496698 | epot = -39.1974651493046 | etot = -30.6653266200501 +24000 ekin = 3.43991273776911 | erot = 5.03737353653099 | epot = -39.2427818934622 | etot = -30.7654956191621 +25000 ekin = 3.44382800915666 | erot = 4.56194227438362 | epot = -39.2491545805195 | etot = -31.2433842969792 +26000 ekin = 3.47220361933921 | erot = 4.88028216050135 | epot = -39.2033487475128 | etot = -30.8508629676722 +27000 ekin = 3.47824341108214 | erot = 4.7971367004181 | epot = -39.1340731989048 | etot = -30.8586930874046 +28000 ekin = 3.54835351423501 | erot = 4.65494607739445 | epot = -39.0768463918722 | etot = -30.8735468002427 +29000 ekin = 3.57491058588778 | erot = 4.31737192689192 | epot = -39.0420895500443 | etot = -31.1498070372646 +30000 ekin = 3.51438036654861 | erot = 4.50861299911584 | epot = -39.0276136699747 | etot = -31.0046203043103 +31000 ekin = 3.57650331888545 | erot = 4.40811531091204 | epot = -39.0168289246978 | etot = -31.0322102949003 +32000 ekin = 3.70658082522071 | erot = 4.15949186201363 | epot = -39.017410963825 | etot = -31.1513382765907 +33000 ekin = 3.83721022662003 | erot = 4.05055961618762 | epot = -39.0303039022729 | etot = -31.1425340594653 +34000 ekin = 3.94885880665681 | erot = 3.81495459058985 | epot = -39.0180833389347 | etot = -31.2542699416881 +35000 ekin = 3.97994525138323 | erot = 4.49904715736234 | epot = -38.9543629321032 | etot = -30.4753705233577 +36000 ekin = 3.90049506438266 | erot = 3.99723351860168 | epot = -38.8736492127444 | etot = -30.97592062976 +37000 ekin = 4.00119032736887 | erot = 4.30070706410093 | epot = -38.7576942972653 | etot = -30.4557969057955 +38000 ekin = 4.00581796835647 | erot = 3.82064458204034 | epot = -38.6053485149963 | etot = -30.7788859645995 +39000 ekin = 3.92374370666492 | erot = 3.80679256085696 | epot = -38.4357174066365 | etot = -30.7051811391146 +40000 ekin = 3.81525591020245 | erot = 3.60218215391061 | epot = -38.2889289083718 | etot = -30.8714908442587 +41000 ekin = 3.89801377589297 | erot = 3.52447171643241 | epot = -38.2033074629501 | etot = -30.7808219706247 +42000 ekin = 3.92469802136766 | erot = 3.72207083090906 | epot = -38.1843497161945 | etot = -30.5375808639177 +43000 ekin = 3.90355819056277 | erot = 3.6537526927489 | epot = -38.2197716832792 | etot = -30.6624607999675 +44000 ekin = 3.94906849382533 | erot = 3.48405507068376 | epot = -38.2852323155717 | etot = -30.8521087510626 +45000 ekin = 4.04988136986449 | erot = 3.38338492043337 | epot = -38.379217839749 | etot = -30.9459515494512 +46000 ekin = 4.12456204511554 | erot = 3.52614566674475 | epot = -38.4473213411912 | etot = -30.7966136293309 +47000 ekin = 4.05260082430177 | erot = 3.30110271195184 | epot = -38.4808326895795 | etot = -31.1271291533259 +48000 ekin = 3.94672633965036 | erot = 3.30790944660349 | epot = -38.4845357728861 | etot = -31.2298999866322 +49000 ekin = 3.88681575217735 | erot = 3.78262203823329 | epot = -38.4415128535038 | etot = -30.7720750630932 +50000 ekin = 3.8289998539571 | erot = 3.78573156370326 | epot = -38.3450518110649 | etot = -30.7303203934046 +51000 ekin = 3.84405747033417 | erot = 3.53181676479775 | epot = -38.2059734024445 | etot = -30.8300991673126 +52000 ekin = 3.72257170524986 | erot = 3.44233441463346 | epot = -38.0493176755067 | etot = -30.8844115556233 +53000 ekin = 3.58458805955587 | erot = 3.40175184254418 | epot = -37.8770316144346 | etot = -30.8906917123346 +54000 ekin = 3.42774104644866 | erot = 3.01933445329398 | epot = -37.7242775274776 | etot = -31.277202027735 +55000 ekin = 3.30773758120276 | erot = 3.11354928843072 | epot = -37.584427789289 | etot = -31.1631409196555 +56000 ekin = 3.30267684217518 | erot = 3.36746893036055 | epot = -37.4528615341919 | etot = -30.7827157616562 +57000 ekin = 3.19775481140565 | erot = 3.06235541109217 | epot = -37.3795633131473 | etot = -31.1194530906495 +58000 ekin = 3.11776701522974 | erot = 3.21225050262705 | epot = -37.3545495658646 | etot = -31.0245320480078 +59000 ekin = 3.02660076850687 | erot = 3.05700513362467 | epot = -37.3753385948441 | etot = -31.2917326927126 +60000 ekin = 3.05479252149938 | erot = 3.09854486170695 | epot = -37.4441725320783 | etot = -31.2908351488719 +61000 ekin = 3.01704476791617 | erot = 3.76451997765652 | epot = -37.5384296958521 | etot = -30.7568649502794 +62000 ekin = 3.04313706615776 | erot = 3.65046217125996 | epot = -37.6255736746588 | etot = -30.931974437241 +63000 ekin = 3.01457068009169 | erot = 3.63417424777149 | epot = -37.6954625017369 | etot = -31.0467175738737 +64000 ekin = 2.98716002899804 | erot = 3.66823413077172 | epot = -37.7940816265089 | etot = -31.1386874667392 +65000 ekin = 3.02462936411627 | erot = 3.70957377344584 | epot = -37.8868266007907 | etot = -31.1526234632286 +66000 ekin = 3.04943307417979 | erot = 3.64749592963955 | epot = -37.9385532609816 | etot = -31.2416242571623 +67000 ekin = 3.10664998766834 | erot = 3.9244199235005 | epot = -37.9686488739492 | etot = -30.9375789627803 +68000 ekin = 3.1050854233858 | erot = 3.5178167489996 | epot = -37.983113244155 | etot = -31.3602110717696 +69000 ekin = 3.12460161346418 | erot = 3.45336993587921 | epot = -38.016048039057 | etot = -31.4380764897136 +70000 ekin = 3.27586566025794 | erot = 2.94330488125488 | epot = -38.0712687269606 | etot = -31.8520981854478 +71000 ekin = 3.39211310061258 | erot = 2.74512861011504 | epot = -38.1409313278077 | etot = -32.0036896170801 +72000 ekin = 3.40645093836728 | erot = 2.75927481548157 | epot = -38.2448895790434 | etot = -32.0791638251946 +73000 ekin = 3.52971008848823 | erot = 2.59006671029947 | epot = -38.3559671032089 | etot = -32.2361903044212 +74000 ekin = 3.64539698532476 | erot = 2.94116909218575 | epot = -38.4934235930849 | etot = -31.9068575155744 +75000 ekin = 3.80169679560814 | erot = 3.11004664709647 | epot = -38.6561648833572 | etot = -31.7444214406526 +76000 ekin = 3.86343004207989 | erot = 3.33165114941789 | epot = -38.7892518002904 | etot = -31.5941706087926 +77000 ekin = 3.90472352035116 | erot = 3.31177401193377 | epot = -38.8678679983232 | etot = -31.6513704660382 +78000 ekin = 3.92691530468171 | erot = 3.25784074314341 | epot = -38.8969605625462 | etot = -31.7122045147211 +79000 ekin = 3.93607959529918 | erot = 3.16472395725656 | epot = -38.8636036578363 | etot = -31.7628001052805 +80000 ekin = 3.92375596570385 | erot = 3.03932991445865 | epot = -38.7678348516126 | etot = -31.8047489714501 +81000 ekin = 3.9430777715335 | erot = 2.88134017144298 | epot = -38.6473318824763 | etot = -31.8229139394998 +82000 ekin = 3.86696228915965 | erot = 2.89149309255461 | epot = -38.519943391552 | etot = -31.7614880098377 +83000 ekin = 3.60814275609262 | erot = 2.81572010912293 | epot = -38.3996592376438 | etot = -31.9757963724282 +84000 ekin = 3.71373301448702 | erot = 2.72793818704547 | epot = -38.3011883980015 | etot = -31.859517196469 +85000 ekin = 3.50951070251157 | erot = 2.79348490714939 | epot = -38.2117363909514 | etot = -31.9087407812904 +86000 ekin = 3.47308524750449 | erot = 3.12141964520655 | epot = -38.1244236248806 | etot = -31.5299187321696 +87000 ekin = 3.47440394227043 | erot = 3.04160702571504 | epot = -38.0440539828499 | etot = -31.5280430148644 +88000 ekin = 3.44172477689071 | erot = 2.99907227171085 | epot = -37.9859332104928 | etot = -31.5451361618913 +89000 ekin = 3.46547245050649 | erot = 3.42367325086164 | epot = -37.9432140623315 | etot = -31.0540683609633 +90000 ekin = 3.47276106924413 | erot = 3.41105238494334 | epot = -37.9009776655538 | etot = -31.0171642113663 +91000 ekin = 3.31717291023277 | erot = 4.00503611404981 | epot = -37.8509086765271 | etot = -30.5286996522445 +92000 ekin = 3.30281925189455 | erot = 3.78657692130476 | epot = -37.8308149894367 | etot = -30.7414188162374 +93000 ekin = 3.23932364656722 | erot = 3.46021357148725 | epot = -37.8328101558439 | etot = -31.1332729377895 +94000 ekin = 3.19291152023924 | erot = 3.36401906457231 | epot = -37.8297890174383 | etot = -31.2728584326267 +95000 ekin = 3.11174095364037 | erot = 3.84559531996404 | epot = -37.8285495206063 | etot = -30.8712132470019 +96000 ekin = 3.08253957616709 | erot = 4.19970849347964 | epot = -37.8307056468836 | etot = -30.5484575772369 +97000 ekin = 3.01019162595084 | erot = 4.79435511235213 | epot = -37.8474383063022 | etot = -30.0428915679992 +98000 ekin = 2.95004498340948 | erot = 4.45721895779631 | epot = -37.8489202082855 | etot = -30.4416562670797 +99000 ekin = 2.91563074020306 | erot = 4.14781823161589 | epot = -37.8396252499933 | etot = -30.7761762781743 +100000 ekin = 2.90648603235873 | erot = 3.81215086067838 | epot = -37.7900595351461 | etot = -31.071422642109 +101000 ekin = 2.85218071196321 | erot = 3.48991910340789 | epot = -37.7570245236792 | etot = -31.4149247083081 +102000 ekin = 2.86052427330307 | erot = 3.57587365782269 | epot = -37.7214005697291 | etot = -31.2850026386034 +103000 ekin = 2.88913271922391 | erot = 3.41748118405764 | epot = -37.6983180369495 | etot = -31.3917041336679 +104000 ekin = 2.81650081212179 | erot = 3.64361039549583 | epot = -37.6651320682074 | etot = -31.2050208605898 +105000 ekin = 2.79823699847461 | erot = 3.35865525277725 | epot = -37.6511913094721 | etot = -31.4942990582202 +106000 ekin = 2.78255015161702 | erot = 3.64122601097049 | epot = -37.6357012767034 | etot = -31.2119251141159 +107000 ekin = 2.8853059029881 | erot = 3.80038887689828 | epot = -37.6526611371135 | etot = -30.9669663572271 +108000 ekin = 2.83844762508156 | erot = 3.95272494897009 | epot = -37.7224292501163 | etot = -30.9312566760646 +109000 ekin = 2.91484982662488 | erot = 4.34544884566561 | epot = -37.8436434051328 | etot = -30.5833447328423 +110000 ekin = 2.93667443132402 | erot = 4.67698362049705 | epot = -37.9759529936705 | etot = -30.3622949418494 +111000 ekin = 3.11047864616463 | erot = 4.30694673133228 | epot = -38.1028692919235 | etot = -30.6854439144266 +112000 ekin = 3.32630420939175 | erot = 4.07222830175934 | epot = -38.2330557688864 | etot = -30.8345232577353 +113000 ekin = 3.38238157246173 | erot = 4.25399862575981 | epot = -38.4031841501303 | etot = -30.7668039519087 +114000 ekin = 3.40165200205494 | erot = 4.30744946748772 | epot = -38.6070332241657 | etot = -30.897931754623 +115000 ekin = 3.57685598139985 | erot = 4.55740206723813 | epot = -38.8200433287836 | etot = -30.6857852801457 +116000 ekin = 3.75973031177341 | erot = 4.3615765459289 | epot = -39.0323085624545 | etot = -30.9110017047522 +117000 ekin = 4.08170792820106 | erot = 4.22817627756988 | epot = -39.2374888319016 | etot = -30.9276046261307 +118000 ekin = 4.20730049786356 | erot = 4.45363628574744 | epot = -39.4247594107616 | etot = -30.7638226271506 +119000 ekin = 4.26502745539807 | erot = 4.38707691524353 | epot = -39.5609276649305 | etot = -30.9088232942889 +120000 ekin = 4.18668022830479 | erot = 4.24219249569072 | epot = -39.6276325806844 | etot = -31.1987598566889 +121000 ekin = 4.37673633947889 | erot = 4.44899930150549 | epot = -39.5989335189462 | etot = -30.7731978779619 +122000 ekin = 4.38970640566177 | erot = 4.08524736298491 | epot = -39.5011631447288 | etot = -31.0262093760821 +123000 ekin = 4.42858502015389 | erot = 3.38666748651706 | epot = -39.3700347945817 | etot = -31.5547822879107 +124000 ekin = 4.41843242629728 | erot = 3.29902599884916 | epot = -39.2496495732995 | etot = -31.532191148153 +125000 ekin = 4.2617494523508 | erot = 3.29673673713413 | epot = -39.1012418833314 | etot = -31.5427556938464 +126000 ekin = 4.24892047563245 | erot = 3.36728042977249 | epot = -38.9439369649168 | etot = -31.3277360595119 +127000 ekin = 4.20697642244211 | erot = 3.24776092764451 | epot = -38.7860930134988 | etot = -31.3313556634121 +128000 ekin = 4.051155507125 | erot = 3.47679598409534 | epot = -38.6330582994878 | etot = -31.1051068082675 +129000 ekin = 4.05771564566355 | erot = 3.55109790126639 | epot = -38.5073350485463 | etot = -30.8985215016164 +130000 ekin = 3.96453894213021 | erot = 3.5331352226628 | epot = -38.3915659508259 | etot = -30.8938917860329 +131000 ekin = 3.98900505769183 | erot = 3.64077310067997 | epot = -38.2786451293432 | etot = -30.6488669709714 +132000 ekin = 3.73079609117296 | erot = 3.73126171283414 | epot = -38.1409399456635 | etot = -30.6788821416564 +133000 ekin = 3.65247250435603 | erot = 3.53430985836843 | epot = -38.0235035134258 | etot = -30.8367211507014 +134000 ekin = 3.69649402588234 | erot = 3.97356364722737 | epot = -37.9278485959382 | etot = -30.2577909228285 +135000 ekin = 3.57147615494152 | erot = 4.00472599145964 | epot = -37.8397002442413 | etot = -30.2634980978401 +136000 ekin = 3.54164301577371 | erot = 3.88237062104624 | epot = -37.7460882463413 | etot = -30.3220746095214 +137000 ekin = 3.41247180964224 | erot = 3.32750587829717 | epot = -37.6246112923031 | etot = -30.8846336043637 +138000 ekin = 3.46206567288776 | erot = 3.47277237990382 | epot = -37.562116148782 | etot = -30.6272780959905 +139000 ekin = 3.46179863350053 | erot = 3.29345554522865 | epot = -37.5218039357363 | etot = -30.7665497570071 +140000 ekin = 3.57268233853842 | erot = 3.5202154657235 | epot = -37.4799882832129 | etot = -30.387090478951 +141000 ekin = 3.48030321137913 | erot = 3.69147952189496 | epot = -37.4842309048152 | etot = -30.3124481715411 +142000 ekin = 3.63349703801683 | erot = 3.72222694231707 | epot = -37.5326170636814 | etot = -30.1768930833475 +143000 ekin = 3.71391772492719 | erot = 3.32855653910457 | epot = -37.5715573506384 | etot = -30.5290830866066 +144000 ekin = 3.59876610372647 | erot = 3.57133292531736 | epot = -37.6083426167156 | etot = -30.4382435876717 +145000 ekin = 3.55129898738003 | erot = 3.38442665443505 | epot = -37.645703742064 | etot = -30.7099781002489 +146000 ekin = 3.57274630492872 | erot = 3.74306660671665 | epot = -37.6918399298831 | etot = -30.3760270182377 +147000 ekin = 3.51175180004563 | erot = 4.07506203504851 | epot = -37.7115891932223 | etot = -30.1247753581282 +148000 ekin = 3.52194530375129 | erot = 4.22438638639855 | epot = -37.7453589028593 | etot = -29.9990272127094 +149000 ekin = 3.43829227837986 | erot = 4.25032155928043 | epot = -37.7800675049656 | etot = -30.0914536673053 +150000 ekin = 3.3957375930512 | erot = 4.12519198982275 | epot = -37.7779101405858 | etot = -30.2569805577118 +151000 ekin = 3.38494817974845 | erot = 3.91154836764821 | epot = -37.7346130185547 | etot = -30.4381164711581 +152000 ekin = 3.33928233486053 | erot = 3.82420376901224 | epot = -37.6923063731278 | etot = -30.5288202692551 +153000 ekin = 3.38955645731944 | erot = 3.72251905459199 | epot = -37.6703717263952 | etot = -30.5582962144838 +154000 ekin = 3.4017017115168 | erot = 3.95270448125707 | epot = -37.6783897084388 | etot = -30.3239835156649 +155000 ekin = 3.44581188687106 | erot = 3.52528589615972 | epot = -37.7593041359923 | etot = -30.7882063529615 +156000 ekin = 3.55410349285979 | erot = 3.68359553101924 | epot = -37.8946612865555 | etot = -30.6569622626765 +157000 ekin = 3.67740663285561 | erot = 3.73708949692857 | epot = -38.0406477694046 | etot = -30.6261516396204 +158000 ekin = 3.70912292320982 | erot = 3.62418205239286 | epot = -38.1900046609469 | etot = -30.8566996853442 +159000 ekin = 3.6853282619123 | erot = 3.87298071798083 | epot = -38.2928836797072 | etot = -30.7345746998141 +160000 ekin = 3.72002440516723 | erot = 4.11592492943216 | epot = -38.3652902740973 | etot = -30.5293409394979 +161000 ekin = 3.73388863499069 | erot = 4.42836121024183 | epot = -38.4373191354183 | etot = -30.2750692901858 +162000 ekin = 4.02523829931076 | erot = 4.8680769419056 | epot = -38.4975346699525 | etot = -29.6042194287362 +163000 ekin = 4.03311015138323 | erot = 4.78291233450122 | epot = -38.5597523007635 | etot = -29.7437298148791 +164000 ekin = 4.1335004223363 | erot = 5.01454292769812 | epot = -38.5888368946085 | etot = -29.4407935445741 +165000 ekin = 4.2571846721418 | erot = 4.92225725319176 | epot = -38.5829201612759 | etot = -29.4034782359424 +166000 ekin = 4.11013815046505 | erot = 4.5380600083009 | epot = -38.5467907483033 | etot = -29.8985925895373 +167000 ekin = 4.08710467384593 | erot = 4.20997030650446 | epot = -38.4814936158366 | etot = -30.1844186354862 +168000 ekin = 4.03924000036858 | erot = 3.95993274976396 | epot = -38.3759188508994 | etot = -30.3767461007668 +169000 ekin = 3.94917218886656 | erot = 3.65240127094122 | epot = -38.2594355677076 | etot = -30.6578621078998 +170000 ekin = 3.90935554205321 | erot = 3.78797512477889 | epot = -38.1835201359157 | etot = -30.4861894690836 +171000 ekin = 3.8773250489546 | erot = 4.28652570004448 | epot = -38.1402484566641 | etot = -29.976397707665 +172000 ekin = 3.75957929171828 | erot = 4.02272820820138 | epot = -38.1557340618708 | etot = -30.3734265619512 +173000 ekin = 3.55030915229003 | erot = 4.03115995993296 | epot = -38.2480280629192 | etot = -30.6665589506962 +174000 ekin = 3.61281225750312 | erot = 4.30402685904744 | epot = -38.379508028535 | etot = -30.4626689119845 +175000 ekin = 3.56741376549371 | erot = 4.24945045724339 | epot = -38.5125929458379 | etot = -30.6957287231008 +176000 ekin = 3.69966296688439 | erot = 4.22673264606634 | epot = -38.6131459163278 | etot = -30.6867503033771 +177000 ekin = 3.7232933477479 | erot = 4.39637021744871 | epot = -38.6555013846403 | etot = -30.5358378194437 +178000 ekin = 3.7991935766677 | erot = 4.00194735045329 | epot = -38.6620582075599 | etot = -30.8609172804389 +179000 ekin = 3.78008346787859 | erot = 4.05267692212526 | epot = -38.6224110467893 | etot = -30.7896506567854 +180000 ekin = 3.84388711467645 | erot = 3.70916125532564 | epot = -38.5399848480517 | etot = -30.9869364780496 +181000 ekin = 3.78854199589317 | erot = 3.43025530256468 | epot = -38.4472679874805 | etot = -31.2284706890226 +182000 ekin = 3.65298336461982 | erot = 3.4144670384005 | epot = -38.3421256904839 | etot = -31.2746752874636 +183000 ekin = 3.57592466495272 | erot = 3.54000226366918 | epot = -38.2342661287443 | etot = -31.1183392001224 +184000 ekin = 3.59097293869161 | erot = 3.49764131752706 | epot = -38.1237685559035 | etot = -31.0351542996848 +185000 ekin = 3.59874593561892 | erot = 3.34180949424631 | epot = -38.0345613955437 | etot = -31.0940059656785 +186000 ekin = 3.55637392703387 | erot = 3.60010534755636 | epot = -37.9685691221056 | etot = -30.8120898475154 +187000 ekin = 3.30341471869181 | erot = 3.63282669533297 | epot = -37.9082034969871 | etot = -30.9719620829623 +188000 ekin = 3.25151380843728 | erot = 3.4158708150676 | epot = -37.8374520507023 | etot = -31.1700674271975 +189000 ekin = 3.09888859581603 | erot = 3.51324139411299 | epot = -37.7831379378025 | etot = -31.1710079478735 +190000 ekin = 2.9309664789049 | erot = 3.73100049541724 | epot = -37.7090579094215 | etot = -31.0470909350994 +191000 ekin = 2.7884578953631 | erot = 3.59181404756254 | epot = -37.6234731970084 | etot = -31.2432012540828 +192000 ekin = 2.68708504006426 | erot = 3.91911783313626 | epot = -37.526883385388 | etot = -30.9206805121875 +193000 ekin = 2.65091164661301 | erot = 3.82754219131902 | epot = -37.4213833049326 | etot = -30.9429294670006 +194000 ekin = 2.55372434146215 | erot = 3.81228833556049 | epot = -37.3433541779816 | etot = -30.977341500959 +195000 ekin = 2.54515296633922 | erot = 3.77157425987472 | epot = -37.2550689450336 | etot = -30.9383417188196 +196000 ekin = 2.57228739351393 | erot = 3.48448370430655 | epot = -37.1707275909677 | etot = -31.1139564931472 +197000 ekin = 2.47659034250743 | erot = 3.31788075232347 | epot = -37.1125490303323 | etot = -31.3180779355014 +198000 ekin = 2.47817611131623 | erot = 3.41593598489791 | epot = -37.0628542395745 | etot = -31.1687421433604 +199000 ekin = 2.46398696321861 | erot = 3.79330738397083 | epot = -37.0410272717131 | etot = -30.7837329245237 +200000 ekin = 2.66032750534619 | erot = 3.50045834258033 | epot = -37.0560186461538 | etot = -30.8952327982273 +201000 ekin = 2.82925423269724 | erot = 3.87280363693036 | epot = -37.1094527749141 | etot = -30.4073949052865 +202000 ekin = 2.87690134773435 | erot = 3.73724666810631 | epot = -37.1548849140444 | etot = -30.5407368982037 +203000 ekin = 3.09789929071291 | erot = 3.54687635269494 | epot = -37.1913390618662 | etot = -30.5465634184584 +204000 ekin = 3.2249783082041 | erot = 3.52082166300909 | epot = -37.2064645595876 | etot = -30.4606645883744 +205000 ekin = 3.08968228459873 | erot = 3.62768693137654 | epot = -37.2539593887052 | etot = -30.5365901727299 +206000 ekin = 3.1101415017481 | erot = 3.73856786590981 | epot = -37.3166778706669 | etot = -30.467968503009 +207000 ekin = 3.1829453735338 | erot = 4.25652712659376 | epot = -37.3463184168161 | etot = -29.9068459166886 +208000 ekin = 3.18396090757444 | erot = 4.43896014450663 | epot = -37.3566061410102 | etot = -29.7336850889291 +209000 ekin = 3.31348354672045 | erot = 3.97662877739679 | epot = -37.3764215045056 | etot = -30.0863091803884 +210000 ekin = 3.17486958285119 | erot = 3.68714944924489 | epot = -37.3622513109274 | etot = -30.5002322788313 +211000 ekin = 3.2477738173839 | erot = 3.39112189744197 | epot = -37.3847088569504 | etot = -30.7458131421245 +212000 ekin = 3.12182354729226 | erot = 3.15133571404853 | epot = -37.4262282165348 | etot = -31.153068955194 +213000 ekin = 3.1232309019731 | erot = 3.03298058440268 | epot = -37.4993866522035 | etot = -31.3431751658277 +214000 ekin = 3.02782055391866 | erot = 3.5189307426383 | epot = -37.618739888869 | etot = -31.071988592312 +215000 ekin = 3.08902625374254 | erot = 3.62054952513122 | epot = -37.8003692924875 | etot = -31.0907935136138 +216000 ekin = 3.0402918166672 | erot = 4.36545701920737 | epot = -38.0086846511918 | etot = -30.6029358153172 +217000 ekin = 3.11869416684308 | erot = 4.23835788568589 | epot = -38.1755180741878 | etot = -30.8184660216589 +218000 ekin = 3.12136726795473 | erot = 3.99627368131625 | epot = -38.3382201370155 | etot = -31.2205791877445 +219000 ekin = 3.2474996523994 | erot = 4.03289859762084 | epot = -38.4910930976405 | etot = -31.2106948476203 +220000 ekin = 3.1973165065664 | erot = 4.16726840142166 | epot = -38.6410163306451 | etot = -31.276431422657 +221000 ekin = 3.14591003185424 | erot = 4.4764367328117 | epot = -38.780722121156 | etot = -31.15837535649 +222000 ekin = 3.06194834255767 | erot = 4.40957176775797 | epot = -38.8960295960944 | etot = -31.4245094857787 +223000 ekin = 3.09392792198335 | erot = 4.36929377800867 | epot = -38.9696160320109 | etot = -31.5063943320188 +224000 ekin = 3.18434099924865 | erot = 4.674141260581 | epot = -39.0019773177328 | etot = -31.1434950579031 +225000 ekin = 3.26887097312573 | erot = 4.32849031089069 | epot = -39.0446790784002 | etot = -31.4473177943838 +226000 ekin = 3.21195731331512 | erot = 5.11387401999741 | epot = -39.0947841174991 | etot = -30.7689527841866 +227000 ekin = 3.12036258026498 | erot = 5.06347912205044 | epot = -39.0762383614625 | etot = -30.8923966591471 +228000 ekin = 3.09996729726213 | erot = 5.29564700287486 | epot = -39.0208988713251 | etot = -30.6252845711881 +229000 ekin = 3.03897933795902 | erot = 5.24780237112332 | epot = -38.9575212211327 | etot = -30.6707395120503 +230000 ekin = 3.00051887289146 | erot = 4.62162674048183 | epot = -38.9098464143818 | etot = -31.2877008010086 +231000 ekin = 2.91912781370872 | erot = 4.16321547565937 | epot = -38.8503568044396 | etot = -31.7680135150715 +232000 ekin = 2.80548407611275 | erot = 4.26963451717891 | epot = -38.7971045932123 | etot = -31.7219859999206 +233000 ekin = 2.921352071703 | erot = 4.30663886521625 | epot = -38.7943069633021 | etot = -31.5663160263829 +234000 ekin = 2.8987567571007 | erot = 4.15218445741161 | epot = -38.7953536145697 | etot = -31.7444124000574 +235000 ekin = 2.99243729544443 | erot = 3.66858116296993 | epot = -38.7881689836612 | etot = -32.1271505252468 +236000 ekin = 3.05722012426337 | erot = 3.77007572255967 | epot = -38.8307946718328 | etot = -32.0034988250098 +237000 ekin = 2.93797686036748 | erot = 4.00589644921927 | epot = -38.929946515337 | etot = -31.9860732057502 +238000 ekin = 2.9414435200925 | erot = 3.88111097233617 | epot = -39.0498657472631 | etot = -32.2273112548344 +239000 ekin = 3.10382951223872 | erot = 3.96380163382871 | epot = -39.1526703213401 | etot = -32.0850391752727 +240000 ekin = 3.05998182778604 | erot = 4.32395093282883 | epot = -39.2052189603879 | etot = -31.821286199773 +241000 ekin = 3.07091800265519 | erot = 4.10063821004074 | epot = -39.2356744872187 | etot = -32.0641182745228 +242000 ekin = 2.97211136503677 | erot = 4.19271702506013 | epot = -39.2591861941867 | etot = -32.0943578040898 +243000 ekin = 2.88784895332253 | erot = 4.01063377556442 | epot = -39.2721844581366 | etot = -32.3737017292496 +244000 ekin = 2.72034159299267 | erot = 3.9497078953668 | epot = -39.2969463203695 | etot = -32.62689683201 +245000 ekin = 2.73288139378783 | erot = 4.29552525608627 | epot = -39.3467303394195 | etot = -32.3183236895454 +246000 ekin = 2.68282749729218 | erot = 4.43958709181175 | epot = -39.4036850899301 | etot = -32.2812705008262 +247000 ekin = 2.73156079717717 | erot = 4.29997633507683 | epot = -39.4831744493476 | etot = -32.4516373170936 +248000 ekin = 2.71615239962776 | erot = 4.48384110145867 | epot = -39.5625690361122 | etot = -32.3625755350257 +249000 ekin = 2.72571373834881 | erot = 4.5335019483569 | epot = -39.6161562336935 | etot = -32.3569405469878 +250000 ekin = 2.67302825179683 | erot = 5.17929377782009 | epot = -39.6758534551748 | etot = -31.8235314255579 +251000 ekin = 2.6507365898703 | erot = 5.39364408144172 | epot = -39.7013652486056 | etot = -31.6569845772935 +252000 ekin = 2.81604561937354 | erot = 5.50799647083842 | epot = -39.6939189845586 | etot = -31.3698768943466 +253000 ekin = 2.83629985586585 | erot = 4.91166111825379 | epot = -39.6825773475315 | etot = -31.9346163734119 +254000 ekin = 2.79908189634044 | erot = 4.88281944777383 | epot = -39.6620010988144 | etot = -31.9800997547001 +255000 ekin = 2.84238496514409 | erot = 4.79166487708097 | epot = -39.6680683880925 | etot = -32.0340185458674 +256000 ekin = 2.82611571908347 | erot = 4.38756969310712 | epot = -39.7220228798985 | etot = -32.5083374677079 +257000 ekin = 2.78077325096871 | erot = 4.5642639453855 | epot = -39.7657957602323 | etot = -32.420758563878 +258000 ekin = 2.84466353932841 | erot = 4.94939241805645 | epot = -39.7743058264474 | etot = -31.9802498690625 +259000 ekin = 2.82994372921754 | erot = 4.84156348043289 | epot = -39.7845084321782 | etot = -32.1130012225278 +260000 ekin = 2.84769599243485 | erot = 4.63369709433921 | epot = -39.8060470464454 | etot = -32.3246539596713 +261000 ekin = 2.87237157835352 | erot = 4.51865061212279 | epot = -39.7979847736537 | etot = -32.4069625831774 +262000 ekin = 2.96750612225965 | erot = 4.57561390426948 | epot = -39.7782660470083 | etot = -32.2351460204792 +263000 ekin = 2.9928936584238 | erot = 4.20953311292943 | epot = -39.7453211677642 | etot = -32.542894396411 +264000 ekin = 3.02610258005868 | erot = 4.41804994162532 | epot = -39.7005266944526 | etot = -32.2563741727686 +265000 ekin = 3.02210011112739 | erot = 4.29011549844082 | epot = -39.6578667285885 | etot = -32.3456511190202 +266000 ekin = 2.9552602997359 | erot = 3.9722013360736 | epot = -39.586314373395 | etot = -32.6588527375855 +267000 ekin = 2.96306286479368 | erot = 4.39982365552042 | epot = -39.5117362736935 | etot = -32.1488497533794 +268000 ekin = 2.98837918599768 | erot = 4.59043107838106 | epot = -39.4346030266013 | etot = -31.8557927622225 +269000 ekin = 2.92733730866694 | erot = 4.81492520489307 | epot = -39.3017884762547 | etot = -31.5595259626947 +270000 ekin = 2.90335610024247 | erot = 4.98515255872076 | epot = -39.1437745457484 | etot = -31.2552658867851 +271000 ekin = 2.87611923369216 | erot = 5.02631285080427 | epot = -38.9919498909516 | etot = -31.0895178064552 +272000 ekin = 2.8777026077458 | erot = 4.83651556609768 | epot = -38.8408093950138 | etot = -31.1265912211703 +273000 ekin = 2.77329089721161 | erot = 4.69693225863749 | epot = -38.6610493537941 | etot = -31.190826197945 +274000 ekin = 2.68625637002646 | erot = 4.51669986790578 | epot = -38.450972898294 | etot = -31.2480166603618 +275000 ekin = 2.6033032445429 | erot = 4.20171703621303 | epot = -38.2182499356279 | etot = -31.413229654872 +276000 ekin = 2.57183076311405 | erot = 3.79152446287658 | epot = -38.0174336495132 | etot = -31.6540784235226 +277000 ekin = 2.49975386368552 | erot = 3.59614150828643 | epot = -37.8474968832234 | etot = -31.7516015112514 +278000 ekin = 2.46398069339692 | erot = 3.65098267442651 | epot = -37.6582057642292 | etot = -31.5432423964058 +279000 ekin = 2.48339824565301 | erot = 3.67548575635043 | epot = -37.5048702413578 | etot = -31.3459862393543 +280000 ekin = 2.53376634761115 | erot = 3.55656380463993 | epot = -37.3937621487775 | etot = -31.3034319965264 +281000 ekin = 2.67002406168555 | erot = 3.81689537677439 | epot = -37.3207483356567 | etot = -30.8338288971967 +282000 ekin = 2.63534042744469 | erot = 3.62617225051201 | epot = -37.2561498174831 | etot = -30.9946371395264 +283000 ekin = 2.6220496059321 | erot = 3.60063437351299 | epot = -37.1865464899412 | etot = -30.9638625104961 +284000 ekin = 2.67681575008794 | erot = 3.61566503901023 | epot = -37.1459845078296 | etot = -30.8535037187314 +285000 ekin = 2.71360352201128 | erot = 3.48822466196441 | epot = -37.1436040722677 | etot = -30.941775888292 +286000 ekin = 2.72409949367879 | erot = 3.69046973300079 | epot = -37.1515114688671 | etot = -30.7369422421875 +287000 ekin = 2.78141221541732 | erot = 3.56169254019539 | epot = -37.1836412585713 | etot = -30.8405365029586 +288000 ekin = 2.93111949257226 | erot = 3.8525227571685 | epot = -37.2722312757955 | etot = -30.4885890260548 +289000 ekin = 3.22039073654125 | erot = 3.65796134125549 | epot = -37.4105935842029 | etot = -30.5322415064062 +290000 ekin = 3.45543672952192 | erot = 3.63587074171854 | epot = -37.5601919395408 | etot = -30.4688844683004 +291000 ekin = 3.52760878967926 | erot = 4.20430698093698 | epot = -37.7322836777775 | etot = -30.0003679071612 +292000 ekin = 3.68972381818942 | erot = 4.12076553978665 | epot = -37.9100323199299 | etot = -30.0995429619539 +293000 ekin = 3.83177225674892 | erot = 4.37726484522697 | epot = -38.0821109906697 | etot = -29.8730738886939 +294000 ekin = 4.06640459910211 | erot = 3.74462680595297 | epot = -38.1926156973085 | etot = -30.3815842922535 +295000 ekin = 4.21784736111078 | erot = 3.82616484716752 | epot = -38.2890286287625 | etot = -30.2450164204842 +296000 ekin = 4.26440738773668 | erot = 3.95694734709923 | epot = -38.3824567525616 | etot = -30.1611020177257 +297000 ekin = 4.04618321058719 | erot = 4.11344152769709 | epot = -38.4823151027027 | etot = -30.3226903644185 +298000 ekin = 4.04534420229663 | erot = 4.08413503201891 | epot = -38.5648464298591 | etot = -30.4353671955436 +299000 ekin = 4.0589099673587 | erot = 4.75454163668515 | epot = -38.639463237644 | etot = -29.8260116336001 +300000 ekin = 4.06355522455796 | erot = 4.46292256841625 | epot = -38.7062117520832 | etot = -30.179733959109 +301000 ekin = 4.01853385887688 | erot = 4.67242188374982 | epot = -38.7555551980343 | etot = -30.0645994554076 +302000 ekin = 3.97170308302913 | erot = 4.62245717998414 | epot = -38.7884989680142 | etot = -30.194338705001 +303000 ekin = 4.00670279913523 | erot = 4.89772983741929 | epot = -38.799236313657 | etot = -29.8948036771024 +304000 ekin = 3.81374525151692 | erot = 4.6538936598735 | epot = -38.8327396351166 | etot = -30.3651007237262 +305000 ekin = 3.70792918499072 | erot = 4.53646691129901 | epot = -38.8671341843092 | etot = -30.6227380880195 +306000 ekin = 3.58519135856873 | erot = 4.40317156262038 | epot = -38.8961174826077 | etot = -30.9077545614186 +307000 ekin = 3.52830601019332 | erot = 4.12955816022909 | epot = -38.9381266871201 | etot = -31.2802625166977 +308000 ekin = 3.37444573697916 | erot = 3.65266283146942 | epot = -38.9820449321945 | etot = -31.9549363637459 +309000 ekin = 3.29877896595905 | erot = 4.06788139443827 | epot = -39.0365696198577 | etot = -31.6699092594604 +310000 ekin = 3.27216182566108 | erot = 3.86752279813189 | epot = -39.0649343092171 | etot = -31.9252496854241 +311000 ekin = 3.26050147382307 | erot = 3.90928978323579 | epot = -39.0580520931933 | etot = -31.8882608361345 +312000 ekin = 3.1848300908952 | erot = 3.90959546619215 | epot = -39.0257212693578 | etot = -31.9312957122705 +313000 ekin = 3.09609326591794 | erot = 3.75025646421268 | epot = -38.9535227577836 | etot = -32.107173027653 +314000 ekin = 2.95184537018541 | erot = 4.07381717812352 | epot = -38.8888909934781 | etot = -31.8632284451692 +315000 ekin = 2.92238623527564 | erot = 3.96815066682756 | epot = -38.8370494801766 | etot = -31.9465125780734 +316000 ekin = 2.71301507861594 | erot = 3.8080797893295 | epot = -38.7998345743978 | etot = -32.2787397064523 +317000 ekin = 2.71357150367643 | erot = 4.15190966526588 | epot = -38.7626719044114 | etot = -31.8971907354691 +318000 ekin = 2.62158267835355 | erot = 4.27134701113463 | epot = -38.7271070788674 | etot = -31.8341773893792 +319000 ekin = 2.55366548062856 | erot = 4.41350408683224 | epot = -38.7297464727615 | etot = -31.7625769053007 +320000 ekin = 2.4339724053854 | erot = 4.29070167476865 | epot = -38.7203908826319 | etot = -31.9957168024778 +321000 ekin = 2.40916961938935 | erot = 4.08120981437149 | epot = -38.7041016741434 | etot = -32.2137222403825 +322000 ekin = 2.40921951438688 | erot = 3.84656254092896 | epot = -38.6896664254557 | etot = -32.4338843701398 +323000 ekin = 2.47763175846145 | erot = 3.74024157191546 | epot = -38.6582034756257 | etot = -32.4403301452488 +324000 ekin = 2.50557286685252 | erot = 3.62726015904503 | epot = -38.6277589097221 | etot = -32.4949258838246 +325000 ekin = 2.46128003790462 | erot = 3.30955838055067 | epot = -38.61822105265 | etot = -32.8473826341947 +326000 ekin = 2.50360422224121 | erot = 3.11309077075955 | epot = -38.6155228491476 | etot = -32.9988278561469 +327000 ekin = 2.58559564340003 | erot = 3.03172964208493 | epot = -38.6235874334491 | etot = -33.0062621479641 +328000 ekin = 2.74984266079838 | erot = 3.02808338407911 | epot = -38.6550386035093 | etot = -32.8771125586319 +329000 ekin = 2.91966436364505 | erot = 2.9714434817756 | epot = -38.682045485323 | etot = -32.7909376399024 +330000 ekin = 3.01494295487819 | erot = 3.4413838499053 | epot = -38.7383158304585 | etot = -32.281989025675 +331000 ekin = 3.02442201542022 | erot = 3.78657407910222 | epot = -38.7939596216319 | etot = -31.9829635271095 +332000 ekin = 3.04445691127431 | erot = 3.82788901953126 | epot = -38.8517978078765 | etot = -31.9794518770709 +333000 ekin = 3.03465557138393 | erot = 3.68623317701479 | epot = -38.9019287356725 | etot = -32.1810399872737 +334000 ekin = 2.9809147586341 | erot = 3.87909097065051 | epot = -38.9429458678103 | etot = -32.0829401385257 +335000 ekin = 3.18730692360922 | erot = 3.92298153235814 | epot = -38.9915367606723 | etot = -31.8812483047049 +336000 ekin = 3.28082580011875 | erot = 4.25501923477967 | epot = -39.038294903881 | etot = -31.5024498689825 +337000 ekin = 3.33075954016491 | erot = 4.58632261209059 | epot = -39.0662594017921 | etot = -31.1491772495366 +338000 ekin = 3.31328438683341 | erot = 4.17966745642972 | epot = -39.0415239975115 | etot = -31.5485721542484 +339000 ekin = 3.33917527804132 | erot = 4.28130062815465 | epot = -38.9842917012714 | etot = -31.3638157950754 +340000 ekin = 3.33492148280264 | erot = 4.35651035139105 | epot = -38.8943885223068 | etot = -31.2029566881131 +341000 ekin = 3.3461417209637 | erot = 4.05115720989158 | epot = -38.7823758155587 | etot = -31.3850768847035 +342000 ekin = 3.34251507796689 | erot = 4.42814474655732 | epot = -38.6331517957714 | etot = -30.8624919712472 +343000 ekin = 3.20631341754623 | erot = 3.78967989344565 | epot = -38.4960486393224 | etot = -31.5000553283305 +344000 ekin = 3.07148244251166 | erot = 3.87583965670226 | epot = -38.3948328820768 | etot = -31.4475107828629 +345000 ekin = 3.09789874291718 | erot = 3.9946056524089 | epot = -38.3201974875894 | etot = -31.2276930922633 +346000 ekin = 3.0250008126834 | erot = 3.91508207831934 | epot = -38.2750630613601 | etot = -31.3349801703574 +347000 ekin = 2.94406849477781 | erot = 3.86229670162422 | epot = -38.2289722622904 | etot = -31.4226070658884 +348000 ekin = 2.95641250006446 | erot = 3.72625853383758 | epot = -38.1919210104045 | etot = -31.5092499765025 +349000 ekin = 3.03918076184492 | erot = 3.94202050743572 | epot = -38.1810668298085 | etot = -31.1998655605279 +350000 ekin = 3.09062612520409 | erot = 3.91215331884796 | epot = -38.2023245264387 | etot = -31.1995450823866 +351000 ekin = 3.13831719496483 | erot = 3.99916602553205 | epot = -38.2111529945909 | etot = -31.073669774094 +352000 ekin = 3.10196313130359 | erot = 3.92254342354132 | epot = -38.2543166357449 | etot = -31.2298100809 +353000 ekin = 3.17266611312447 | erot = 3.8947350963975 | epot = -38.3205511283306 | etot = -31.2531499188087 +354000 ekin = 3.20288707130899 | erot = 4.38957454856388 | epot = -38.3888699269269 | etot = -30.7964083070541 +355000 ekin = 3.15965957595978 | erot = 4.27393537405648 | epot = -38.4369161779509 | etot = -31.0033212279347 +356000 ekin = 3.01967844026133 | erot = 4.46559381130412 | epot = -38.4622452099032 | etot = -30.9769729583378 +357000 ekin = 2.97836465744991 | erot = 4.24123654484996 | epot = -38.4340474220208 | etot = -31.214446219721 +358000 ekin = 2.90298621775697 | erot = 4.00214290087714 | epot = -38.3669225243922 | etot = -31.4617934057581 +359000 ekin = 2.89703951576617 | erot = 3.75540528896971 | epot = -38.2596281019021 | etot = -31.6071832971662 +360000 ekin = 2.8951746897939 | erot = 3.69844688179068 | epot = -38.1408983158929 | etot = -31.5472767443083 +361000 ekin = 2.80138616808281 | erot = 3.38323529451493 | epot = -38.0246589917389 | etot = -31.8400375291412 +362000 ekin = 2.77162168417597 | erot = 2.91331523066534 | epot = -37.9398868290147 | etot = -32.2549499141734 +363000 ekin = 2.78539815378419 | erot = 2.68460040337592 | epot = -37.8665635409936 | etot = -32.3965649838335 +364000 ekin = 2.68067812192279 | erot = 2.78677391239245 | epot = -37.7617899033782 | etot = -32.2943378690629 +365000 ekin = 2.54070043685867 | erot = 2.83653994835764 | epot = -37.6554311404473 | etot = -32.278190755231 +366000 ekin = 2.41606481092133 | erot = 2.86609766611194 | epot = -37.5516282283376 | etot = -32.2694657513043 +367000 ekin = 2.46811866465482 | erot = 3.34221140329001 | epot = -37.4475028758825 | etot = -31.6371728079377 +368000 ekin = 2.42926223365496 | erot = 3.33046663396731 | epot = -37.3674460967944 | etot = -31.6077172291721 +369000 ekin = 2.43816169312797 | erot = 3.26459431026922 | epot = -37.3019788371043 | etot = -31.5992228337071 +370000 ekin = 2.46038177337534 | erot = 3.10066469966258 | epot = -37.2626057339964 | etot = -31.7015592609585 +371000 ekin = 2.4406243852624 | erot = 2.87778487491552 | epot = -37.2539180634396 | etot = -31.9355088032617 +372000 ekin = 2.41196438326736 | erot = 3.07515188922142 | epot = -37.3089635753533 | etot = -31.8218473028645 +373000 ekin = 2.48050565170792 | erot = 3.18196875652289 | epot = -37.4397878357734 | etot = -31.7773134275426 +374000 ekin = 2.6353068806194 | erot = 3.59156982435214 | epot = -37.5884648424034 | etot = -31.3615881374319 +375000 ekin = 2.68283894448276 | erot = 3.32451084068228 | epot = -37.7715422578283 | etot = -31.7641924726633 +376000 ekin = 2.79488034579927 | erot = 3.22988532668866 | epot = -38.000903910215 | etot = -31.976138237727 +377000 ekin = 2.97793932778653 | erot = 3.14879447385383 | epot = -38.2360750185569 | etot = -32.1093412169166 +378000 ekin = 3.04959845592839 | erot = 3.49481966296078 | epot = -38.5013695235685 | etot = -31.9569514046793 +379000 ekin = 3.1910641072712 | erot = 3.36561045250094 | epot = -38.7688607813369 | etot = -32.2121862215648 +380000 ekin = 3.25183572215737 | erot = 3.58875776192786 | epot = -39.0288452181145 | etot = -32.1882517340293 +381000 ekin = 3.33794215221605 | erot = 3.6933917756671 | epot = -39.3017064605084 | etot = -32.2703725326252 +382000 ekin = 3.49270190624151 | erot = 3.86829998834037 | epot = -39.5268729273467 | etot = -32.1658710327648 +383000 ekin = 3.55662169084786 | erot = 3.53333329088014 | epot = -39.7267791075158 | etot = -32.6368241257878 +384000 ekin = 3.69351012028553 | erot = 3.28268730044342 | epot = -39.878987472358 | etot = -32.9027900516291 +385000 ekin = 3.6873370603751 | erot = 3.68055641648018 | epot = -39.9998839253488 | etot = -32.6319904484935 +386000 ekin = 3.71694831249288 | erot = 3.79434784508072 | epot = -40.0869801892987 | etot = -32.5756840317251 +387000 ekin = 3.76861509268675 | erot = 3.88558369375098 | epot = -40.1715737743674 | etot = -32.5173749879297 +388000 ekin = 3.83017606883369 | erot = 4.20859412334364 | epot = -40.2007323597246 | etot = -32.1619621675473 +389000 ekin = 3.86768485031755 | erot = 3.99003783907115 | epot = -40.1899129305041 | etot = -32.3321902411154 +390000 ekin = 3.97485559059836 | erot = 3.73907035926323 | epot = -40.1534652302145 | etot = -32.4395392803529 +391000 ekin = 3.99255423920733 | erot = 3.4598541410162 | epot = -40.0955220791988 | etot = -32.6431136989752 +392000 ekin = 4.01983776245659 | erot = 3.68425742647522 | epot = -39.9999647918603 | etot = -32.2958696029285 +393000 ekin = 4.02356764424238 | erot = 3.83787437414739 | epot = -39.8549016020689 | etot = -31.9934595836791 +394000 ekin = 3.93980876114311 | erot = 3.99211744164141 | epot = -39.7011477670265 | etot = -31.769221564242 +395000 ekin = 4.11174368478708 | erot = 3.75033473410268 | epot = -39.5451859148434 | etot = -31.6831074959536 +396000 ekin = 4.20376876107151 | erot = 3.67040632781378 | epot = -39.3948809980869 | etot = -31.5207059092016 +397000 ekin = 4.1363357284298 | erot = 3.65151581957621 | epot = -39.2564297317577 | etot = -31.4685781837517 +398000 ekin = 4.13905245601608 | erot = 3.71620600673377 | epot = -39.093596770216 | etot = -31.2383383074661 +399000 ekin = 4.10332411545508 | erot = 3.71374971681594 | epot = -38.9205234935041 | etot = -31.1034496612331 +400000 ekin = 4.0676601690846 | erot = 3.4213950465438 | epot = -38.7497473150008 | etot = -31.2606920993724 +401000 ekin = 3.9728416411198 | erot = 3.81120481171758 | epot = -38.6001977504162 | etot = -30.8161512975788 +402000 ekin = 3.90587383547448 | erot = 3.5341882621858 | epot = -38.4681757167875 | etot = -31.0281136191273 +403000 ekin = 3.91259869514543 | erot = 3.637386391841 | epot = -38.3230308363683 | etot = -30.7730457493819 +404000 ekin = 3.79936006877817 | erot = 3.32641249272551 | epot = -38.2009092385688 | etot = -31.0751366770651 +405000 ekin = 3.82517596801147 | erot = 3.13064904024263 | epot = -38.1553776059003 | etot = -31.1995525976462 +406000 ekin = 3.73725599382596 | erot = 3.08306268157758 | epot = -38.1316917306566 | etot = -31.3113730552531 +407000 ekin = 3.72651775045891 | erot = 3.09861818078628 | epot = -38.1634910279952 | etot = -31.33835509675 +408000 ekin = 3.79931976439455 | erot = 3.25718386016379 | epot = -38.2217683212397 | etot = -31.1652646966813 +409000 ekin = 3.95093187918723 | erot = 3.43950409776017 | epot = -38.2689453197332 | etot = -30.8785093427858 +410000 ekin = 4.07121708138893 | erot = 3.83760071106065 | epot = -38.3189798432044 | etot = -30.4101620507548 +411000 ekin = 4.2330797855817 | erot = 3.98162063698068 | epot = -38.3721329673505 | etot = -30.1574325447882 +412000 ekin = 4.24117080814308 | erot = 3.9973719347696 | epot = -38.4124767699444 | etot = -30.1739340270317 +413000 ekin = 4.23580670923557 | erot = 3.81064398502802 | epot = -38.4212920990953 | etot = -30.3748414048317 +414000 ekin = 4.27445938143094 | erot = 3.98124541320507 | epot = -38.4106571527343 | etot = -30.1549523580983 +415000 ekin = 4.388994790051 | erot = 3.80279226112407 | epot = -38.3596783722966 | etot = -30.1678913211216 +416000 ekin = 4.45628965411069 | erot = 3.63102956113301 | epot = -38.3042311126169 | etot = -30.2169118973732 +417000 ekin = 4.49028461121071 | erot = 3.62754419666011 | epot = -38.2583198089302 | etot = -30.1404910010594 +418000 ekin = 4.45936601962006 | erot = 3.71144506663867 | epot = -38.1813464675299 | etot = -30.0105353812712 +419000 ekin = 4.38379837521009 | erot = 3.33513327030929 | epot = -38.0724868069421 | etot = -30.3535551614227 +420000 ekin = 4.283111933024 | erot = 3.09826419668627 | epot = -37.9370678690099 | etot = -30.5556917392996 +421000 ekin = 4.15248097510599 | erot = 3.56237827808249 | epot = -37.7709210423884 | etot = -30.0560617891999 +422000 ekin = 3.95490687211586 | erot = 3.47480957997355 | epot = -37.5854884820711 | etot = -30.1557720299817 +423000 ekin = 3.91714305790352 | erot = 3.48476286323411 | epot = -37.3949936437695 | etot = -29.9930877226319 +424000 ekin = 3.84213202460282 | erot = 3.52777059768047 | epot = -37.2158434462619 | etot = -29.8459408239786 +425000 ekin = 3.71924289661379 | erot = 3.3366360966062 | epot = -37.0722526001231 | etot = -30.0163736069031 +426000 ekin = 3.64441997260638 | erot = 3.3622793544102 | epot = -36.9667678357552 | etot = -29.9600685087386 +427000 ekin = 3.75655721345773 | erot = 3.37897054079372 | epot = -36.8611280898054 | etot = -29.725600335554 +428000 ekin = 3.74409443646511 | erot = 3.17732872354239 | epot = -36.742715037602 | etot = -29.8212918775945 +429000 ekin = 3.66329028317848 | erot = 2.78764787478689 | epot = -36.6486255145436 | etot = -30.1976873565782 +430000 ekin = 3.62135290496431 | erot = 2.67337975160585 | epot = -36.5606041515419 | etot = -30.2658714949718 +431000 ekin = 3.61616361793039 | erot = 2.69754710014207 | epot = -36.506732939117 | etot = -30.1930222210445 +432000 ekin = 3.49552617760814 | erot = 3.08491352170466 | epot = -36.485170074763 | etot = -29.9047303754502 +433000 ekin = 3.58020816083934 | erot = 2.88002256286323 | epot = -36.5217696117553 | etot = -30.0615388880528 +434000 ekin = 3.59867849318961 | erot = 3.08407973313556 | epot = -36.6202495320039 | etot = -29.9374913056787 +435000 ekin = 3.67331527289028 | erot = 3.42657552434431 | epot = -36.7488916307825 | etot = -29.6490008335479 +436000 ekin = 3.82088042289265 | erot = 3.6544744236991 | epot = -36.9085622220518 | etot = -29.4332073754601 +437000 ekin = 3.8686942167376 | erot = 3.9547028707988 | epot = -37.0720316005958 | etot = -29.2486345130594 +438000 ekin = 4.11090595842079 | erot = 3.77540801446856 | epot = -37.2088542252226 | etot = -29.3225402523332 +439000 ekin = 4.12926159073598 | erot = 4.06917140325898 | epot = -37.3517590512211 | etot = -29.1533260572261 +440000 ekin = 4.09029177261519 | erot = 4.1498129956529 | epot = -37.4912988817269 | etot = -29.2511941134589 +441000 ekin = 4.14485979348676 | erot = 4.37283240826401 | epot = -37.6181493098546 | etot = -29.1004571081038 +442000 ekin = 4.12304009572835 | erot = 4.39045893698218 | epot = -37.7155315750663 | etot = -29.2020325423558 +443000 ekin = 4.23471751438722 | erot = 4.14989601608929 | epot = -37.768614271265 | etot = -29.3840007407884 +444000 ekin = 4.35772646838213 | erot = 4.52232474512896 | epot = -37.7816885908051 | etot = -28.901637377294 +445000 ekin = 4.39118784053251 | erot = 4.66570824296103 | epot = -37.7439950146597 | etot = -28.6870989311661 +446000 ekin = 4.3967592176502 | erot = 4.46936063153373 | epot = -37.6960851354907 | etot = -28.8299652863068 +447000 ekin = 4.35336664890431 | erot = 4.44173113672768 | epot = -37.6140263912413 | etot = -28.8189286056093 +448000 ekin = 4.28498441172967 | erot = 4.19781838322426 | epot = -37.5090341348628 | etot = -29.0262313399088 +449000 ekin = 4.31763982219639 | erot = 4.52832551746767 | epot = -37.408401745433 | etot = -28.562436405769 +450000 ekin = 4.34138928411246 | erot = 4.4425856403743 | epot = -37.3062489259439 | etot = -28.5222740014571 +451000 ekin = 4.30985185878589 | erot = 4.23825662962939 | epot = -37.1459619150062 | etot = -28.5978534265909 +452000 ekin = 4.32592045036082 | erot = 3.86602766630272 | epot = -36.9847035634509 | etot = -28.7927554467874 +453000 ekin = 4.32845268851047 | erot = 3.54171363095611 | epot = -36.8340779762826 | etot = -28.963911656816 +454000 ekin = 4.31011457813686 | erot = 3.79537837348586 | epot = -36.7199830616561 | etot = -28.6144901100334 +455000 ekin = 4.29550433639196 | erot = 3.85241036204662 | epot = -36.6489739160373 | etot = -28.5010592175987 +456000 ekin = 4.37032742709179 | erot = 4.00721124204766 | epot = -36.6190063800959 | etot = -28.2414677109564 +457000 ekin = 4.3642647028677 | erot = 3.8563715204494 | epot = -36.5969553476855 | etot = -28.3763191243684 +458000 ekin = 4.32567014378598 | erot = 3.50123530464571 | epot = -36.5630453883139 | etot = -28.7361399398822 +459000 ekin = 4.38933815738648 | erot = 3.57401843708542 | epot = -36.5693343587045 | etot = -28.6059777642326 +460000 ekin = 4.31317855607471 | erot = 4.09613513000604 | epot = -36.622903135654 | etot = -28.2135894495732 +461000 ekin = 4.31811012640158 | erot = 4.38273826542212 | epot = -36.7024780237704 | etot = -28.0016296319467 +462000 ekin = 4.3366863876999 | erot = 4.51374491218818 | epot = -36.8227361919452 | etot = -27.9723048920571 +463000 ekin = 4.27564269849647 | erot = 4.86202296781308 | epot = -36.9415310835087 | etot = -27.8038654171991 +464000 ekin = 4.2570485657353 | erot = 4.74085846897254 | epot = -37.0390079052473 | etot = -28.0411008705395 +465000 ekin = 4.27536374407081 | erot = 4.49932366093901 | epot = -37.1090432428535 | etot = -28.3343558378437 +466000 ekin = 4.30607368146059 | erot = 4.23786653917903 | epot = -37.1491605127939 | etot = -28.6052202921542 +467000 ekin = 4.24919786200451 | erot = 4.12771930877703 | epot = -37.1714598423966 | etot = -28.7945426716151 +468000 ekin = 4.39683218085583 | erot = 3.85228521386554 | epot = -37.2088712844975 | etot = -28.9597538897762 +469000 ekin = 4.64124419278975 | erot = 3.80754439193715 | epot = -37.2767302220321 | etot = -28.8279416373053 +470000 ekin = 4.66178408905666 | erot = 3.92065938428506 | epot = -37.3876740781877 | etot = -28.805230604846 +471000 ekin = 4.75392904131979 | erot = 4.24739494727089 | epot = -37.5007122646076 | etot = -28.499388276017 +472000 ekin = 4.78287126449286 | erot = 4.29738258008787 | epot = -37.5977046601012 | etot = -28.5174508155204 +473000 ekin = 4.83746609770177 | erot = 4.38666527032479 | epot = -37.6671790710827 | etot = -28.4430477030562 +474000 ekin = 4.79054197671375 | erot = 4.34169424272135 | epot = -37.6856820094294 | etot = -28.5534457899944 +475000 ekin = 4.83235787688145 | erot = 4.2178840657501 | epot = -37.6508263787863 | etot = -28.6005844361548 +476000 ekin = 4.77650421806816 | erot = 4.23519664592594 | epot = -37.5559363402038 | etot = -28.5442354762097 +477000 ekin = 4.70149228687156 | erot = 3.9495520600404 | epot = -37.4316333722385 | etot = -28.7805890253266 +478000 ekin = 4.6582861234462 | erot = 3.52306589214545 | epot = -37.3056353897914 | etot = -29.1242833741998 +479000 ekin = 4.49034904671764 | erot = 3.69691237093671 | epot = -37.1645007343035 | etot = -28.9772393166492 +480000 ekin = 4.42035953830882 | erot = 3.62614880736061 | epot = -36.985533653495 | etot = -28.9390253078256 +481000 ekin = 4.29236052675561 | erot = 3.46283113670748 | epot = -36.7788376766182 | etot = -29.0236460131551 +482000 ekin = 4.24695006747712 | erot = 3.64617122659712 | epot = -36.5783264764334 | etot = -28.6852051823592 +483000 ekin = 4.27724439911408 | erot = 3.65906944039053 | epot = -36.4031794376631 | etot = -28.4668655981585 +484000 ekin = 4.2785974211618 | erot = 3.80998418987602 | epot = -36.2601336102697 | etot = -28.1715519992319 +485000 ekin = 4.2129183719994 | erot = 3.84278230442229 | epot = -36.1415033158633 | etot = -28.0858026394416 +486000 ekin = 3.98392526407069 | erot = 3.69687119417301 | epot = -36.0420007851878 | etot = -28.3612043269441 +487000 ekin = 3.87685523954233 | erot = 3.52087214489101 | epot = -35.979017993688 | etot = -28.5812906092547 +488000 ekin = 3.74675884240033 | erot = 3.80072807053011 | epot = -35.9652058586036 | etot = -28.4177189456731 +489000 ekin = 3.61099051841836 | erot = 4.09702697313296 | epot = -35.988768679933 | etot = -28.2807511883817 +490000 ekin = 3.72073699277812 | erot = 3.89157882585036 | epot = -36.0103724524786 | etot = -28.3980566338501 +491000 ekin = 3.72740917275109 | erot = 4.01795497893011 | epot = -36.0292354570355 | etot = -28.2838713053543 +492000 ekin = 3.67547789628851 | erot = 3.85969822517323 | epot = -36.0430681478951 | etot = -28.5078920264333 +493000 ekin = 3.65198421841216 | erot = 3.75518718738367 | epot = -36.0824152706774 | etot = -28.6752438648816 +494000 ekin = 3.48528219984848 | erot = 3.81535508778541 | epot = -36.142371045584 | etot = -28.8417337579501 +495000 ekin = 3.31359070882194 | erot = 4.11558724766118 | epot = -36.226868438371 | etot = -28.7976904818878 +496000 ekin = 3.27798311005954 | erot = 3.88806115727325 | epot = -36.3363270902382 | etot = -29.1702828229054 +497000 ekin = 3.23000081873801 | erot = 4.53153851783412 | epot = -36.4817201831143 | etot = -28.7201808465422 +498000 ekin = 3.35490986062519 | erot = 4.76314991175258 | epot = -36.6514686581239 | etot = -28.5334088857461 +499000 ekin = 3.39102564180484 | erot = 4.99058516868931 | epot = -36.8025368986549 | etot = -28.4209260881608 +500000 ekin = 3.44319922277983 | erot = 4.29432196305735 | epot = -36.9177193599233 | etot = -29.1801981740861 +501000 ekin = 3.47746008955494 | erot = 4.28994173802794 | epot = -37.0187053512326 | etot = -29.2513035236497 +502000 ekin = 3.58696948456737 | erot = 4.55410136617397 | epot = -37.1018103829438 | etot = -28.9607395322024 +503000 ekin = 3.68317380855577 | erot = 4.60652443433627 | epot = -37.1620776601797 | etot = -28.8723794172877 +504000 ekin = 3.6885205301443 | erot = 4.67783023002248 | epot = -37.2052759454199 | etot = -28.8389251852531 +505000 ekin = 3.88723268453857 | erot = 4.53079850437648 | epot = -37.2950608294682 | etot = -28.8770296405532 +506000 ekin = 3.80925396925157 | erot = 4.47086505886196 | epot = -37.3479933337837 | etot = -29.0678743056702 +507000 ekin = 3.73248519551987 | erot = 4.21393839264126 | epot = -37.4256513139283 | etot = -29.4792277257672 +508000 ekin = 3.8067276018406 | erot = 3.9370807937698 | epot = -37.4951091449467 | etot = -29.7513007493363 +509000 ekin = 3.8008699116461 | erot = 3.74333566662482 | epot = -37.5406480313394 | etot = -29.9964424530685 +510000 ekin = 3.89850649197984 | erot = 3.97775581109479 | epot = -37.5934385426631 | etot = -29.7171762395885 +511000 ekin = 3.81393185765474 | erot = 4.00469160928629 | epot = -37.6349932199755 | etot = -29.8163697530345 +512000 ekin = 3.76843962846378 | erot = 4.34524756747803 | epot = -37.6787808921542 | etot = -29.5650936962124 +513000 ekin = 3.70769437024756 | erot = 4.19222442242662 | epot = -37.7114576947708 | etot = -29.8115389020966 +514000 ekin = 3.65606306228185 | erot = 4.64296237641009 | epot = -37.7095823242884 | etot = -29.4105568855964 +515000 ekin = 3.50522818557459 | erot = 4.47916848114082 | epot = -37.6783049637299 | etot = -29.6939082970145 +516000 ekin = 3.59266443877116 | erot = 5.02978018029486 | epot = -37.647700985069 | etot = -29.0252563660029 +517000 ekin = 3.53729866959076 | erot = 4.95641997732809 | epot = -37.6445412669913 | etot = -29.1508226200724 +518000 ekin = 3.5534169530515 | erot = 4.5751245967427 | epot = -37.6532745224311 | etot = -29.5247329726369 +519000 ekin = 3.61605940841979 | erot = 4.59842321288977 | epot = -37.7181887221252 | etot = -29.5037061008156 +520000 ekin = 3.6600358073691 | erot = 4.52802897844129 | epot = -37.8184531846625 | etot = -29.6303883988521 +521000 ekin = 3.57990395101953 | erot = 4.58686564429516 | epot = -37.9529160430904 | etot = -29.7861464477757 +522000 ekin = 3.587210173505 | erot = 4.78958389957781 | epot = -38.1056938634056 | etot = -29.7288997903228 +523000 ekin = 3.74553748952041 | erot = 4.82242710318173 | epot = -38.2496598519462 | etot = -29.6816952592441 +524000 ekin = 3.83672965572981 | erot = 5.17806255755526 | epot = -38.3420385705453 | etot = -29.3272463572603 +525000 ekin = 3.97426514986081 | erot = 5.13820563111665 | epot = -38.4306455211978 | etot = -29.3181747402203 +526000 ekin = 4.03278131821155 | erot = 4.61480893928533 | epot = -38.4813375347265 | etot = -29.8337472772296 +527000 ekin = 4.15303805139346 | erot = 4.03339974605304 | epot = -38.4813261438673 | etot = -30.2948883464208 +528000 ekin = 4.34085606106398 | erot = 3.6341604993604 | epot = -38.4621670653442 | etot = -30.4871505049199 +529000 ekin = 4.53593485604716 | erot = 3.72087643644196 | epot = -38.4175016483558 | etot = -30.1606903558667 +530000 ekin = 4.6583694532253 | erot = 3.58233700504177 | epot = -38.3861765288021 | etot = -30.145470070535 +531000 ekin = 4.66519878740331 | erot = 3.4109494773408 | epot = -38.3363103504892 | etot = -30.2601620857451 +532000 ekin = 4.80041164317301 | erot = 3.07760528500131 | epot = -38.3151265786574 | etot = -30.4371096504831 +533000 ekin = 4.73180745168962 | erot = 3.06230961560369 | epot = -38.3468719461379 | etot = -30.5527548788445 +534000 ekin = 4.77276572097031 | erot = 3.01963113043194 | epot = -38.4024212860539 | etot = -30.6100244346517 +535000 ekin = 4.85693928494795 | erot = 2.82516321047269 | epot = -38.5360450508863 | etot = -30.8539425554656 +536000 ekin = 4.79265980947601 | erot = 2.9077544610961 | epot = -38.7196748122559 | etot = -31.0192605416837 +537000 ekin = 4.86947955762472 | erot = 3.00989555981226 | epot = -38.9076102830992 | etot = -31.0282351656622 +538000 ekin = 5.00269155741137 | erot = 2.68875189029913 | epot = -39.0473675460743 | etot = -31.3559240983638 +539000 ekin = 4.98226102919755 | erot = 2.92188829969373 | epot = -39.1655668480607 | etot = -31.2614175191695 +540000 ekin = 4.99147016878249 | erot = 3.35574385805744 | epot = -39.2596960810254 | etot = -30.9124820541854 +541000 ekin = 4.92725844601457 | erot = 3.28345034188324 | epot = -39.3089899760125 | etot = -31.0982811881147 +542000 ekin = 4.77242859226878 | erot = 3.31966912230265 | epot = -39.2902384371049 | etot = -31.1981407225335 +543000 ekin = 4.65726157165108 | erot = 3.56099171692951 | epot = -39.1715392323122 | etot = -30.9532859437317 +544000 ekin = 4.75158561074898 | erot = 2.98586301386343 | epot = -39.0000211966265 | etot = -31.2625725720141 +545000 ekin = 4.71389651780209 | erot = 3.29722166624287 | epot = -38.8124009343345 | etot = -30.8012827502895 +546000 ekin = 4.59452933616222 | erot = 3.65785900566392 | epot = -38.6597531372893 | etot = -30.4073647954631 +547000 ekin = 4.49485576841334 | erot = 3.5222715668964 | epot = -38.5261493757312 | etot = -30.5090220404215 +548000 ekin = 4.49472654055116 | erot = 3.49603087938253 | epot = -38.3944216290947 | etot = -30.403664209161 +549000 ekin = 4.39213180937528 | erot = 3.5322876385525 | epot = -38.2774675964381 | etot = -30.3530481485103 +550000 ekin = 4.36283999146778 | erot = 3.787764410361 | epot = -38.2051317998102 | etot = -30.0545273979814 +551000 ekin = 4.3226010693822 | erot = 4.01133252124214 | epot = -38.1611801425639 | etot = -29.8272465519396 +552000 ekin = 4.3318351566455 | erot = 3.98124414472587 | epot = -38.1537721388025 | etot = -29.8406928374311 +553000 ekin = 4.30534974680463 | erot = 3.81209066755031 | epot = -38.1803693007093 | etot = -30.0629288863544 +554000 ekin = 4.29335219580303 | erot = 3.8021354596393 | epot = -38.2389597407396 | etot = -30.1434720852972 +555000 ekin = 4.45825549052375 | erot = 4.03672150414351 | epot = -38.3296083261043 | etot = -29.834631331437 +556000 ekin = 4.63230188756508 | erot = 3.70797489704063 | epot = -38.4795834327919 | etot = -30.1393066481862 +557000 ekin = 4.70622293985813 | erot = 4.51036732636205 | epot = -38.673884289528 | etot = -29.4572940233078 +558000 ekin = 4.70612532334171 | erot = 4.30314260207033 | epot = -38.9099036274271 | etot = -29.9006357020151 +559000 ekin = 4.85842132468142 | erot = 4.45569884582891 | epot = -39.1571701897086 | etot = -29.8430500191982 +560000 ekin = 4.84667483493845 | erot = 4.2909749826348 | epot = -39.3692871188963 | etot = -30.2316373013231 +561000 ekin = 4.93080663772518 | erot = 4.40964672372494 | epot = -39.5560309503474 | etot = -30.2155775888973 +562000 ekin = 5.02786763240476 | erot = 4.09895267825206 | epot = -39.6620959555469 | etot = -30.53527564489 +563000 ekin = 4.99483060861833 | erot = 4.56393029644419 | epot = -39.7001867829014 | etot = -30.1414258778389 +564000 ekin = 5.01292656089539 | erot = 4.46559434127762 | epot = -39.6969046345991 | etot = -30.2183837324261 +565000 ekin = 4.97924499589812 | erot = 4.5676410286713 | epot = -39.6391307119518 | etot = -30.0922446873824 +566000 ekin = 4.80472039327365 | erot = 4.49618530358125 | epot = -39.5320142538579 | etot = -30.231108557003 +567000 ekin = 4.59721417192406 | erot = 4.44898156673779 | epot = -39.3835091139998 | etot = -30.337313375338 +568000 ekin = 4.59948947791999 | erot = 4.21619266891997 | epot = -39.1697350851652 | etot = -30.3540529383253 +569000 ekin = 4.46814520025957 | erot = 4.13625120915532 | epot = -38.9496016480665 | etot = -30.3452052386516 +570000 ekin = 4.6338057410939 | erot = 3.97471689520409 | epot = -38.718728428018 | etot = -30.11020579172 +571000 ekin = 4.51646555902291 | erot = 3.77943581302538 | epot = -38.5103017941539 | etot = -30.2144004221056 +572000 ekin = 4.44329973394615 | erot = 3.73818983971042 | epot = -38.3513010282128 | etot = -30.1698114545562 +573000 ekin = 4.48138796166313 | erot = 3.67030746094229 | epot = -38.2531080005807 | etot = -30.1014125779753 +574000 ekin = 4.57372019352182 | erot = 3.64740839838085 | epot = -38.1563476897671 | etot = -29.9352190978644 +575000 ekin = 4.81962720354443 | erot = 3.58128135189792 | epot = -38.0780197446128 | etot = -29.6771111891705 +576000 ekin = 4.78739960955902 | erot = 3.1694164956898 | epot = -38.0548669136926 | etot = -30.0980508084438 +577000 ekin = 4.89624137933457 | erot = 3.37301453509222 | epot = -38.0581159208701 | etot = -29.7888600064433 +578000 ekin = 4.89993171052275 | erot = 3.39468878464195 | epot = -38.0636938795356 | etot = -29.7690733843709 +579000 ekin = 4.83297661461382 | erot = 3.08572772864728 | epot = -38.0577731810635 | etot = -30.1390688378024 +580000 ekin = 4.77298411404112 | erot = 3.09603380464131 | epot = -38.0675771405195 | etot = -30.198559221837 +581000 ekin = 4.96965435170546 | erot = 3.06610493080439 | epot = -38.0894896837322 | etot = -30.0537304012223 +582000 ekin = 4.84477580774073 | erot = 2.9927320347077 | epot = -38.1047755328767 | etot = -30.2672676904283 +583000 ekin = 4.80184612340932 | erot = 2.99121545039786 | epot = -38.0992283827672 | etot = -30.30616680896 +584000 ekin = 4.73999729115049 | erot = 2.95820256140574 | epot = -38.1193022601922 | etot = -30.421102407636 +585000 ekin = 4.62963491646152 | erot = 2.99096158598537 | epot = -38.1514766562945 | etot = -30.5308801538476 +586000 ekin = 4.66196804986673 | erot = 3.11428540249498 | epot = -38.1645218154685 | etot = -30.3882683631068 +587000 ekin = 4.58446438916328 | erot = 3.26198289890953 | epot = -38.1451310277745 | etot = -30.2986837397017 +588000 ekin = 4.59050554157104 | erot = 3.3726754228907 | epot = -38.0928945920965 | etot = -30.1297136276347 +589000 ekin = 4.52148456601111 | erot = 3.20426810396365 | epot = -38.0431145518048 | etot = -30.31736188183 +590000 ekin = 4.54292012494668 | erot = 3.17466615888884 | epot = -37.9867331121616 | etot = -30.2691468283261 +591000 ekin = 4.4671534284139 | erot = 3.30654504351686 | epot = -37.9702893954324 | etot = -30.1965909235016 +592000 ekin = 4.47491098921977 | erot = 3.6999642514398 | epot = -37.9696400527198 | etot = -29.7947648120603 +593000 ekin = 4.43506697623667 | erot = 3.70250326611386 | epot = -37.982672172325 | etot = -29.8451019299745 +594000 ekin = 4.36908136306914 | erot = 3.59308231950695 | epot = -38.0038521048194 | etot = -30.0416884222434 +595000 ekin = 4.30615021787055 | erot = 3.60547435881493 | epot = -38.0517692624258 | etot = -30.1401446857403 +596000 ekin = 4.27538703974133 | erot = 3.70718417029047 | epot = -38.1072020006232 | etot = -30.1246307905914 +597000 ekin = 4.09427835861052 | erot = 3.56040857145023 | epot = -38.1368054718235 | etot = -30.4821185417627 +598000 ekin = 4.06772969179112 | erot = 3.98852753231066 | epot = -38.1357675039157 | etot = -30.0795102798139 +599000 ekin = 4.05823661502987 | erot = 3.99204411848289 | epot = -38.094416622612 | etot = -30.0441358890992 +600000 ekin = 4.14000207696597 | erot = 3.69886036268669 | epot = -38.0126500071595 | etot = -30.1737875675069 +601000 ekin = 4.14331251606211 | erot = 4.02012885446817 | epot = -37.8931408419344 | etot = -29.7296994714041 +602000 ekin = 4.19175322865712 | erot = 3.63789752518651 | epot = -37.776838230476 | etot = -29.9471874766323 +603000 ekin = 4.17700109074307 | erot = 3.33190102346871 | epot = -37.6571796612341 | etot = -30.1482775470223 +604000 ekin = 4.32110078335233 | erot = 3.37359972635292 | epot = -37.5481087406156 | etot = -29.8534082309104 +605000 ekin = 4.40829637956691 | erot = 3.12232098209617 | epot = -37.4615593717342 | etot = -29.9309420100711 +606000 ekin = 4.50978571460466 | erot = 2.82903034171751 | epot = -37.4107566252708 | etot = -30.0719405689486 +607000 ekin = 4.64775510562427 | erot = 2.72855004395386 | epot = -37.3886864614938 | etot = -30.0123813119157 +608000 ekin = 4.62515883775198 | erot = 2.69276686565725 | epot = -37.3472679127841 | etot = -30.0293422093749 +609000 ekin = 4.58072072733855 | erot = 2.72618151323734 | epot = -37.321155518993 | etot = -30.0142532784171 +610000 ekin = 4.37064710749545 | erot = 2.94205446769438 | epot = -37.3313655411415 | etot = -30.0186639659516 +611000 ekin = 4.30243700562366 | erot = 2.94482669781544 | epot = -37.3282578261779 | etot = -30.0809941227388 +612000 ekin = 4.37982748485343 | erot = 2.81236690797516 | epot = -37.3366791579241 | etot = -30.1444847650955 +613000 ekin = 4.49298433908216 | erot = 2.9422949922611 | epot = -37.3617837170398 | etot = -29.9265043856965 +614000 ekin = 4.63192250195893 | erot = 2.81948937077719 | epot = -37.3623397651558 | etot = -29.9109278924196 +615000 ekin = 4.56431794922697 | erot = 3.04112038174076 | epot = -37.336047475673 | etot = -29.7306091447052 +616000 ekin = 4.48538645093142 | erot = 2.9863679461823 | epot = -37.2843360454655 | etot = -29.8125816483518 +617000 ekin = 4.35777724185516 | erot = 3.27046740448593 | epot = -37.2149609045279 | etot = -29.5867162581868 +618000 ekin = 4.13929013645538 | erot = 3.31436963968885 | epot = -37.1380165806135 | etot = -29.6843568044692 +619000 ekin = 3.99812604761947 | erot = 3.80697216179629 | epot = -37.0480074184855 | etot = -29.2429092090698 +620000 ekin = 3.75775297824752 | erot = 3.88935078371487 | epot = -37.0016709350122 | etot = -29.3545671730499 +621000 ekin = 3.59837254942666 | erot = 3.36974253347195 | epot = -36.957139996861 | etot = -29.9890249139623 +622000 ekin = 3.52853751549673 | erot = 3.57220920853453 | epot = -36.9826672270778 | etot = -29.8819205030465 +623000 ekin = 3.44776927445729 | erot = 3.68524482792415 | epot = -37.0520182183617 | etot = -29.9190041159803 +624000 ekin = 3.42459051153801 | erot = 4.10039189185601 | epot = -37.1561365046956 | etot = -29.6311541013016 +625000 ekin = 3.47427533928241 | erot = 4.19316198399256 | epot = -37.3128709391509 | etot = -29.6454336158759 +626000 ekin = 3.59243588690051 | erot = 4.25331544595908 | epot = -37.4538356021372 | etot = -29.6080842692777 +627000 ekin = 3.65834270574544 | erot = 3.84587709669875 | epot = -37.5560189371568 | etot = -30.0517991347126 +628000 ekin = 3.70047562334568 | erot = 3.6882110278348 | epot = -37.6346624168372 | etot = -30.2459757656567 +629000 ekin = 3.73516234913422 | erot = 3.92476956261677 | epot = -37.7008434862915 | etot = -30.0409115745406 +630000 ekin = 3.81181204861746 | erot = 3.95913149926753 | epot = -37.7335643601767 | etot = -29.9626208122917 +631000 ekin = 3.81645534702365 | erot = 3.13210702566911 | epot = -37.7706097068458 | etot = -30.822047334153 +632000 ekin = 3.83367227377576 | erot = 3.16390787891888 | epot = -37.8179976528052 | etot = -30.8204175001106 +633000 ekin = 3.78875173101125 | erot = 3.28627876080398 | epot = -37.8551980571897 | etot = -30.7801675653744 +634000 ekin = 3.64435724345663 | erot = 3.54689069849326 | epot = -37.8771184407042 | etot = -30.6858704987543 +635000 ekin = 3.74927918910687 | erot = 3.50067245026001 | epot = -37.9120332365853 | etot = -30.6620815972185 +636000 ekin = 3.89890106913056 | erot = 3.51590480850453 | epot = -37.9883703460318 | etot = -30.5735644683968 +637000 ekin = 3.98051852239104 | erot = 3.51683885701821 | epot = -38.1188954220068 | etot = -30.6215380425976 +638000 ekin = 4.1867925219674 | erot = 3.48363716100457 | epot = -38.3003898519922 | etot = -30.6299601690202 +639000 ekin = 4.29259370089831 | erot = 3.44532403016783 | epot = -38.5009165327295 | etot = -30.7629988016634 +640000 ekin = 4.33862023546758 | erot = 3.61400248687526 | epot = -38.6627935284701 | etot = -30.7101708061272 +641000 ekin = 4.47895119284624 | erot = 3.60758277909094 | epot = -38.7986251266558 | etot = -30.7120911547187 +642000 ekin = 4.48471207018763 | erot = 3.75535910837196 | epot = -38.863620414876 | etot = -30.6235492363164 +643000 ekin = 4.56445558617355 | erot = 3.81552004634157 | epot = -38.8645537025225 | etot = -30.4845780700074 +644000 ekin = 4.73329478475728 | erot = 3.55885168491639 | epot = -38.8054956282291 | etot = -30.5133491585554 +645000 ekin = 4.6912943962558 | erot = 3.28200064721723 | epot = -38.701547429741 | etot = -30.7282523862679 +646000 ekin = 4.58583002001323 | erot = 3.4085956946329 | epot = -38.5478616511678 | etot = -30.5534359365217 +647000 ekin = 4.60741071742923 | erot = 3.38831322436691 | epot = -38.3932861693425 | etot = -30.3975622275464 +648000 ekin = 4.51463144345976 | erot = 3.2427410033314 | epot = -38.2758434893353 | etot = -30.5184710425442 +649000 ekin = 4.55491099792929 | erot = 3.3173810530716 | epot = -38.2201110845429 | etot = -30.347819033542 +650000 ekin = 4.67226589728798 | erot = 3.60950811156257 | epot = -38.2202225605509 | etot = -29.9384485517004 +651000 ekin = 4.60851815831642 | erot = 3.77278937705233 | epot = -38.2536330995444 | etot = -29.8723255641757 +652000 ekin = 4.678459200191 | erot = 3.3937624009624 | epot = -38.2868824175937 | etot = -30.2146608164403 +653000 ekin = 4.66844839257089 | erot = 3.83803199311166 | epot = -38.3235322989536 | etot = -29.817051913271 +654000 ekin = 4.7104895331932 | erot = 3.48299287365129 | epot = -38.3580887397253 | etot = -30.1646063328808 +655000 ekin = 4.59645355598621 | erot = 3.7478202528204 | epot = -38.4145657066933 | etot = -30.0702918978867 +656000 ekin = 4.75902771581097 | erot = 3.81874385847384 | epot = -38.4693742928374 | etot = -29.8916027185526 +657000 ekin = 4.64668020593031 | erot = 3.6665600106013 | epot = -38.4843211797294 | etot = -30.1710809631978 +658000 ekin = 4.5583600187507 | erot = 3.93329833863019 | epot = -38.4803826070965 | etot = -29.9887242497156 +659000 ekin = 4.55537392119719 | erot = 3.6285471602112 | epot = -38.4363459414659 | etot = -30.2524248600575 +660000 ekin = 4.41551333368083 | erot = 3.6539559007289 | epot = -38.3663969488346 | etot = -30.2969277144249 +661000 ekin = 4.32449081576465 | erot = 3.74090915717697 | epot = -38.2884247485437 | etot = -30.2230247756021 +662000 ekin = 4.2382312401034 | erot = 3.58833666048796 | epot = -38.1946280661735 | etot = -30.3680601655822 +663000 ekin = 4.32618520330348 | erot = 3.71369597709409 | epot = -38.0940311251124 | etot = -30.0541499447149 +664000 ekin = 4.30987713127737 | erot = 3.55193027406456 | epot = -38.0118003167729 | etot = -30.149992911431 +665000 ekin = 4.32971268964125 | erot = 3.40416985470638 | epot = -37.9630121098137 | etot = -30.229129565466 +666000 ekin = 4.30397058329232 | erot = 3.24563244836293 | epot = -37.9564459426245 | etot = -30.4068429109692 +667000 ekin = 4.23802718761159 | erot = 3.57923047722682 | epot = -37.911170999797 | etot = -30.0939133349586 +668000 ekin = 4.17750835985169 | erot = 3.42921371885257 | epot = -37.8409684237745 | etot = -30.2342463450703 +669000 ekin = 4.10123021238948 | erot = 3.38759831293412 | epot = -37.7732457913403 | etot = -30.2844172660167 +670000 ekin = 3.96563796265766 | erot = 3.59480187806753 | epot = -37.6965941156386 | etot = -30.1361542749134 +671000 ekin = 3.96406262528469 | erot = 3.64073126780246 | epot = -37.5753442355431 | etot = -29.9705503424559 +672000 ekin = 4.04265318678508 | erot = 3.67979591145804 | epot = -37.4296504342378 | etot = -29.7072013359947 +673000 ekin = 3.99224066234871 | erot = 3.52190422085278 | epot = -37.3047157518844 | etot = -29.7905708686829 +674000 ekin = 3.97681715793532 | erot = 3.75368024393782 | epot = -37.1885781675148 | etot = -29.4580807656416 +675000 ekin = 3.85833621087031 | erot = 3.97050815664581 | epot = -37.1417466549724 | etot = -29.3129022874562 +676000 ekin = 3.77676206895609 | erot = 3.79811590545655 | epot = -37.1253534099231 | etot = -29.5504754355104 +677000 ekin = 3.78226586281953 | erot = 3.88942769355379 | epot = -37.1385629636271 | etot = -29.4668694072538 +678000 ekin = 3.61579087416917 | erot = 3.83629032138248 | epot = -37.1880190743623 | etot = -29.7359378788106 +679000 ekin = 3.59940694058669 | erot = 3.92320694106388 | epot = -37.2411006365046 | etot = -29.7184867548541 +680000 ekin = 3.59936088858661 | erot = 3.59198808770705 | epot = -37.3103059663064 | etot = -30.1189569900128 +681000 ekin = 3.5506817335392 | erot = 3.62032338399699 | epot = -37.397887158622 | etot = -30.2268820410859 +682000 ekin = 3.64312616149454 | erot = 3.63220095729207 | epot = -37.4824268307592 | etot = -30.2070997119726 +683000 ekin = 3.59147144886464 | erot = 4.0054088226964 | epot = -37.5784304648838 | etot = -29.9815501933228 +684000 ekin = 3.72558767154372 | erot = 4.43134049971566 | epot = -37.6663536443173 | etot = -29.5094254730579 +685000 ekin = 3.75700113340408 | erot = 4.42051791074664 | epot = -37.7011506850387 | etot = -29.523631640888 +686000 ekin = 3.68716829673499 | erot = 4.29446170846264 | epot = -37.7134415714993 | etot = -29.7318115663016 +687000 ekin = 3.64818503755748 | erot = 4.53150873331274 | epot = -37.711537143075 | etot = -29.5318433722048 +688000 ekin = 3.65898677055773 | erot = 4.19517143645001 | epot = -37.7179324142981 | etot = -29.8637742072904 +689000 ekin = 3.6205349293849 | erot = 4.90634872884686 | epot = -37.7254294906481 | etot = -29.1985458324163 +690000 ekin = 3.66313798116712 | erot = 4.56796147261006 | epot = -37.7316773182824 | etot = -29.5005778645052 +691000 ekin = 3.71240687811154 | erot = 4.32729443264317 | epot = -37.6986701891451 | etot = -29.6589688783904 +692000 ekin = 3.77937222983674 | erot = 4.25209713638378 | epot = -37.6463069321166 | etot = -29.6148375658961 +693000 ekin = 3.82528389687013 | erot = 4.44391854020428 | epot = -37.5813521083399 | etot = -29.3121496712654 +694000 ekin = 3.77132757417731 | erot = 4.30342910423497 | epot = -37.5292531497342 | etot = -29.454496471322 +695000 ekin = 3.87816824099586 | erot = 3.61664690986648 | epot = -37.4977174174724 | etot = -30.0029022666101 +696000 ekin = 4.03561630547957 | erot = 3.14881777436793 | epot = -37.5165237009968 | etot = -30.3320896211493 +697000 ekin = 4.10221303088947 | erot = 2.74688055821586 | epot = -37.6237315563435 | etot = -30.7746379672381 +698000 ekin = 4.33198843808379 | erot = 2.54448976763408 | epot = -37.8109238872746 | etot = -30.9344456815567 +699000 ekin = 4.45835519306674 | erot = 2.8372756281226 | epot = -38.0765099491828 | etot = -30.7808791279934 +700000 ekin = 4.62566765847138 | erot = 3.20413023616686 | epot = -38.3666686805772 | etot = -30.536870785939 +701000 ekin = 4.71198958041981 | erot = 3.20500762759515 | epot = -38.6531148244764 | etot = -30.7361176164614 +702000 ekin = 4.70320353975512 | erot = 3.49669921722509 | epot = -38.9020142648734 | etot = -30.7021115078932 +703000 ekin = 4.7166659217622 | erot = 3.43605875792423 | epot = -39.0983570180767 | etot = -30.9456323383903 +704000 ekin = 4.81119997223625 | erot = 3.68842954975253 | epot = -39.2326154199855 | etot = -30.7329858979967 +705000 ekin = 4.76635995985854 | erot = 4.27225880905604 | epot = -39.304583019354 | etot = -30.2659642504394 +706000 ekin = 4.6123968900786 | erot = 4.45743851438174 | epot = -39.3303553159895 | etot = -30.2605199115291 +707000 ekin = 4.43392403924413 | erot = 5.00090751066076 | epot = -39.3012148785927 | etot = -29.8663833286878 +708000 ekin = 4.493639803788 | erot = 4.44827137132337 | epot = -39.1855945086319 | etot = -30.2436833335206 +709000 ekin = 4.38087413515987 | erot = 4.33993340713996 | epot = -39.0225667156706 | etot = -30.3017591733707 +710000 ekin = 4.30084034805674 | erot = 4.18416076229495 | epot = -38.8018325665079 | etot = -30.3168314561562 +711000 ekin = 4.16061239283914 | erot = 3.7596460771024 | epot = -38.6119256895403 | etot = -30.6916672195988 +712000 ekin = 4.02785073941548 | erot = 3.91873808556251 | epot = -38.5032151267495 | etot = -30.5566263017715 +713000 ekin = 3.91042694307498 | erot = 4.02474708082426 | epot = -38.4555203424355 | etot = -30.5203463185362 +714000 ekin = 3.91972154955257 | erot = 3.86911398530038 | epot = -38.4391911139339 | etot = -30.650355579081 +715000 ekin = 3.79432885182375 | erot = 3.97493955426887 | epot = -38.4648934882979 | etot = -30.6956250822053 +716000 ekin = 3.81379173421808 | erot = 4.12773796628716 | epot = -38.5344978321895 | etot = -30.5929681316842 +717000 ekin = 3.81338083287853 | erot = 3.91040514076917 | epot = -38.6119475932714 | etot = -30.8881616196237 +718000 ekin = 3.98031853847202 | erot = 3.63481705596704 | epot = -38.678649410417 | etot = -31.0635138159779 +719000 ekin = 3.85667554069524 | erot = 3.54568346865617 | epot = -38.7335222105702 | etot = -31.3311632012187 +720000 ekin = 3.82130999837899 | erot = 3.12899985812958 | epot = -38.800048179352 | etot = -31.8497383228434 +721000 ekin = 3.84625676410583 | erot = 3.33090070721994 | epot = -38.8362758074818 | etot = -31.659118336156 +722000 ekin = 3.79224716661396 | erot = 3.20659617994807 | epot = -38.8301147634646 | etot = -31.8312714169026 +723000 ekin = 3.89270036914644 | erot = 3.09341373486916 | epot = -38.7612142662691 | etot = -31.7751001622535 +724000 ekin = 3.88950015267433 | erot = 3.37593260372111 | epot = -38.6472208331853 | etot = -31.3817880767899 +725000 ekin = 3.89253643906727 | erot = 3.3632565061082 | epot = -38.5278096836431 | etot = -31.2720167384676 +726000 ekin = 3.77207579735126 | erot = 2.95762270097697 | epot = -38.4162496849588 | etot = -31.6865511866306 +727000 ekin = 3.8589508308402 | erot = 2.69741467226751 | epot = -38.3204112624909 | etot = -31.7640457593832 +728000 ekin = 3.95735248448056 | erot = 2.91208862145619 | epot = -38.2269317498774 | etot = -31.3574906439407 +729000 ekin = 3.90116579496193 | erot = 2.68023881807524 | epot = -38.1837112825913 | etot = -31.6023066695542 +730000 ekin = 3.96318220229622 | erot = 2.52640600275291 | epot = -38.1795006550048 | etot = -31.6899124499557 +731000 ekin = 4.07163559325289 | erot = 2.47524828245716 | epot = -38.2208467965997 | etot = -31.6739629208896 +732000 ekin = 4.12331294394785 | erot = 2.59059397612219 | epot = -38.2785246774242 | etot = -31.5646177573541 +733000 ekin = 4.18393032106836 | erot = 2.72580269413632 | epot = -38.3920370437211 | etot = -31.4823040285164 +734000 ekin = 4.22490204001118 | erot = 2.94025387724297 | epot = -38.5577268408556 | etot = -31.3925709236014 +735000 ekin = 4.41637906381283 | erot = 3.39000978300269 | epot = -38.7520895879279 | etot = -30.9457007411124 +736000 ekin = 4.52682105512923 | erot = 3.59384799521502 | epot = -39.0007836443238 | etot = -30.8801145939796 +737000 ekin = 4.54518518822972 | erot = 3.67606395235652 | epot = -39.2431861398732 | etot = -31.021936999287 +738000 ekin = 4.54111831313617 | erot = 3.87514152367601 | epot = -39.4689573474101 | etot = -31.0526975105979 +739000 ekin = 4.64515651334113 | erot = 3.86830954896661 | epot = -39.6580785017875 | etot = -31.1446124394798 +740000 ekin = 4.59721923359584 | erot = 3.83234514918706 | epot = -39.7800787241315 | etot = -31.3505143413486 +741000 ekin = 4.54920694202201 | erot = 4.22873772666781 | epot = -39.8001498706485 | etot = -31.0222052019586 +742000 ekin = 4.37775553859951 | erot = 4.07719515191216 | epot = -39.7729191936198 | etot = -31.3179685031081 +743000 ekin = 4.3556617165815 | erot = 4.19296317409613 | epot = -39.6826493457458 | etot = -31.1340244550682 +744000 ekin = 4.35520781857212 | erot = 4.03027041959878 | epot = -39.5404877687077 | etot = -31.1550095305368 +745000 ekin = 4.22626887984331 | erot = 3.36034348052808 | epot = -39.3612863690872 | etot = -31.7746740087159 +746000 ekin = 4.11995949308923 | erot = 3.27667360498748 | epot = -39.1619120183871 | etot = -31.7652789203104 +747000 ekin = 4.14400839200239 | erot = 3.30199438470026 | epot = -38.9827326721258 | etot = -31.5367298954232 +748000 ekin = 4.00468940718693 | erot = 3.14625781984354 | epot = -38.8044398216778 | etot = -31.6534925946474 +749000 ekin = 3.84115389861465 | erot = 2.95470003366609 | epot = -38.6687005011654 | etot = -31.8728465688846 +750000 ekin = 3.65410258827823 | erot = 3.15459365563754 | epot = -38.5278602215809 | etot = -31.7191639776651 +751000 ekin = 3.60281847230545 | erot = 3.24631581000339 | epot = -38.4153933025755 | etot = -31.5662590202667 +752000 ekin = 3.67731217795128 | erot = 3.63832283099251 | epot = -38.3028409880039 | etot = -30.9872059790601 +753000 ekin = 3.57605485188811 | erot = 3.26752665173291 | epot = -38.2165204041613 | etot = -31.3729389005403 +754000 ekin = 3.69078656100588 | erot = 3.07077330953217 | epot = -38.2008529421062 | etot = -31.4392930715682 +755000 ekin = 3.70168225637986 | erot = 2.97263399944788 | epot = -38.2287093031125 | etot = -31.5543930472847 +756000 ekin = 3.82302121276 | erot = 3.1782689290909 | epot = -38.310131999282 | etot = -31.3088418574311 +757000 ekin = 3.92969183976134 | erot = 3.24398381681734 | epot = -38.4229976799532 | etot = -31.2493220233745 +758000 ekin = 4.01825553851191 | erot = 2.96087889455693 | epot = -38.5603809302421 | etot = -31.5812464971732 +759000 ekin = 4.15945678292269 | erot = 3.31368855914151 | epot = -38.7240687265501 | etot = -31.2509233844859 +760000 ekin = 4.08337495041291 | erot = 3.28527114059579 | epot = -38.8845645171709 | etot = -31.5159184261622 +761000 ekin = 4.14862342701004 | erot = 3.30586771709929 | epot = -38.9896780479041 | etot = -31.5351869037947 +762000 ekin = 4.15291891523591 | erot = 3.21578962032615 | epot = -39.035237071941 | etot = -31.6665285363789 +763000 ekin = 4.13154828483801 | erot = 3.3900507889808 | epot = -39.0640564952969 | etot = -31.5424574214781 +764000 ekin = 4.11445022984107 | erot = 3.78778087021365 | epot = -39.069248399025 | etot = -31.1670172989702 +765000 ekin = 3.94937442988367 | erot = 3.99811330721222 | epot = -39.0421921917084 | etot = -31.0947044546125 +766000 ekin = 3.90772961551845 | erot = 4.0181962192846 | epot = -38.9772379154488 | etot = -31.0513120806457 +767000 ekin = 3.91865092379332 | erot = 3.66675942927299 | epot = -38.8570109636996 | etot = -31.2716006106332 +768000 ekin = 3.90455829915362 | erot = 3.57997769181348 | epot = -38.7106990781797 | etot = -31.2261630872126 +769000 ekin = 3.79614462627826 | erot = 3.72589479531031 | epot = -38.5987325117513 | etot = -31.0766930901627 +770000 ekin = 3.84943042371488 | erot = 3.41445940258812 | epot = -38.524203140241 | etot = -31.260313313938 +771000 ekin = 3.93726861106201 | erot = 3.22573743650855 | epot = -38.4470290210344 | etot = -31.2840229734638 +772000 ekin = 3.96999789478599 | erot = 3.15006319998264 | epot = -38.4433830504296 | etot = -31.3233219556609 +773000 ekin = 3.90264203603893 | erot = 3.08286085672441 | epot = -38.4596433115508 | etot = -31.4741404187875 +774000 ekin = 4.05136357587227 | erot = 3.17001936426344 | epot = -38.5137422973683 | etot = -31.2923593572326 +775000 ekin = 4.11418642080987 | erot = 3.81754399179953 | epot = -38.5927804349062 | etot = -30.6610500222968 +776000 ekin = 4.11481050991315 | erot = 3.55328099460652 | epot = -38.6754580889833 | etot = -31.0073665844636 +777000 ekin = 4.23423405077881 | erot = 3.58108270552595 | epot = -38.76169441768 | etot = -30.9463776613752 +778000 ekin = 4.22244262963946 | erot = 3.64411855451438 | epot = -38.842032142942 | etot = -30.9754709587882 +779000 ekin = 4.20492205038613 | erot = 3.89270804286644 | epot = -38.9009656289588 | etot = -30.8033355357062 +780000 ekin = 4.19457435208234 | erot = 3.98994130977106 | epot = -38.9050369874364 | etot = -30.720521325583 +781000 ekin = 4.33837315790505 | erot = 3.45852422770954 | epot = -38.858660577552 | etot = -31.0617631919374 +782000 ekin = 4.36357496915283 | erot = 3.10010011432268 | epot = -38.7868584055569 | etot = -31.3231833220814 +783000 ekin = 4.42162598039069 | erot = 3.42028138737023 | epot = -38.7233668668895 | etot = -30.8814594991286 +784000 ekin = 4.52915280589068 | erot = 3.46746509226016 | epot = -38.6388342149203 | etot = -30.6422163167695 +785000 ekin = 4.5515940213827 | erot = 3.36141401661281 | epot = -38.5160993571772 | etot = -30.6030913191817 +786000 ekin = 4.4107707826179 | erot = 3.55728141641263 | epot = -38.3921286555455 | etot = -30.424076456515 +787000 ekin = 4.5473982866512 | erot = 3.81681111076943 | epot = -38.2843232861691 | etot = -29.9201138887484 +788000 ekin = 4.51350891647158 | erot = 3.90594890385667 | epot = -38.2029645190101 | etot = -29.7835066986818 +789000 ekin = 4.41183434492804 | erot = 4.01545730842702 | epot = -38.1545360413066 | etot = -29.7272443879516 +790000 ekin = 4.36219296798482 | erot = 4.38022337925401 | epot = -38.1642768248248 | etot = -29.421860477586 +791000 ekin = 4.36856935453186 | erot = 4.10044084346348 | epot = -38.2219055606099 | etot = -29.7528953626145 +792000 ekin = 4.15750522427241 | erot = 4.31220830506829 | epot = -38.3006248567473 | etot = -29.8309113274066 +793000 ekin = 4.04895474142992 | erot = 4.47406069249712 | epot = -38.4166817679429 | etot = -29.8936663340158 +794000 ekin = 4.06782077729031 | erot = 4.54237615913424 | epot = -38.5497403981529 | etot = -29.9395434617283 +795000 ekin = 4.13325369560983 | erot = 4.6766430853343 | epot = -38.7140310649859 | etot = -29.9041342840418 +796000 ekin = 4.24810673699357 | erot = 4.55090018691371 | epot = -38.8628377912581 | etot = -30.0638308673508 +797000 ekin = 4.47820483480053 | erot = 4.37105820701948 | epot = -39.0073103741372 | etot = -30.1580473323172 +798000 ekin = 4.41687882033665 | erot = 4.0319284480101 | epot = -39.1717655165835 | etot = -30.7229582482367 +799000 ekin = 4.51272621151664 | erot = 3.80275615695394 | epot = -39.3264210367218 | etot = -31.0109386682512 +800000 ekin = 4.55406747539997 | erot = 3.86603589563191 | epot = -39.455092115688 | etot = -31.0349887446561 +801000 ekin = 4.71425753043942 | erot = 4.19401636489441 | epot = -39.5455068512898 | etot = -30.637232955956 +802000 ekin = 4.73096724901056 | erot = 4.66018334519229 | epot = -39.597292270086 | etot = -30.2061416758832 +803000 ekin = 4.62379738113321 | erot = 4.84687313016545 | epot = -39.6033097238909 | etot = -30.1326392125923 +804000 ekin = 4.73211781117979 | erot = 4.65405100631752 | epot = -39.5980929919841 | etot = -30.2119241744868 +805000 ekin = 4.74990370273786 | erot = 5.03061291222775 | epot = -39.569498865532 | etot = -29.7889822505664 +806000 ekin = 4.71376969100994 | erot = 4.52737209746845 | epot = -39.5309941756428 | etot = -30.2898523871644 +807000 ekin = 4.86079475139447 | erot = 4.60056901312774 | epot = -39.4997078348834 | etot = -30.0383440703612 +808000 ekin = 4.80209833525365 | erot = 4.45818548395654 | epot = -39.4704788837951 | etot = -30.2101950645849 +809000 ekin = 4.6377001128784 | erot = 4.50410245159993 | epot = -39.4133092695815 | etot = -30.2715067051032 +810000 ekin = 4.58845623547692 | erot = 4.59839740206889 | epot = -39.3630399165046 | etot = -30.1761862789588 +811000 ekin = 4.49885529137753 | erot = 3.98878012931503 | epot = -39.2630135095319 | etot = -30.7753780888393 +812000 ekin = 4.26896362698783 | erot = 3.78568800845445 | epot = -39.1138584925267 | etot = -31.0592068570844 +813000 ekin = 4.13473287838133 | erot = 3.6709761560088 | epot = -38.9684769118808 | etot = -31.1627678774907 +814000 ekin = 3.94776533151714 | erot = 3.9457998277719 | epot = -38.8393181931019 | etot = -30.9457530338129 +815000 ekin = 3.90824876714862 | erot = 4.04132924638677 | epot = -38.7551601823022 | etot = -30.8055821687668 +816000 ekin = 3.78701127768462 | erot = 3.90301930977968 | epot = -38.6978803550943 | etot = -31.00784976763 +817000 ekin = 3.66292511898636 | erot = 3.94682412287945 | epot = -38.6270985077425 | etot = -31.0173492658767 +818000 ekin = 3.57247131276281 | erot = 4.1784329766224 | epot = -38.5581000447571 | etot = -30.8071957553719 +819000 ekin = 3.53877880324498 | erot = 4.11647252852254 | epot = -38.4709987313688 | etot = -30.8157473996013 +820000 ekin = 3.50671598439864 | erot = 4.25631799360866 | epot = -38.3521077332953 | etot = -30.589073755288 +821000 ekin = 3.53103431342861 | erot = 3.63219688182926 | epot = -38.2011634572152 | etot = -31.0379322619573 +822000 ekin = 3.51951391759931 | erot = 3.61259288561798 | epot = -38.0560993175178 | etot = -30.9239925143005 +823000 ekin = 3.57671320020554 | erot = 3.17979253207743 | epot = -37.8872361758755 | etot = -31.1307304435925 +824000 ekin = 3.52000952110921 | erot = 3.12347116703116 | epot = -37.7532307820921 | etot = -31.1097500939517 +825000 ekin = 3.58955759313305 | erot = 3.15061432333252 | epot = -37.6359982536732 | etot = -30.8958263372076 +826000 ekin = 3.67361585241115 | erot = 3.02327306668993 | epot = -37.5692124634555 | etot = -30.8723235443545 +827000 ekin = 3.81109350736604 | erot = 2.85212407416508 | epot = -37.5611625241685 | etot = -30.8979449426374 +828000 ekin = 3.90531542763306 | erot = 2.81227386436724 | epot = -37.5694328663444 | etot = -30.8518435743441 +829000 ekin = 3.84587100054128 | erot = 2.81493449341339 | epot = -37.6070676030481 | etot = -30.9462621090934 +830000 ekin = 3.92673136944209 | erot = 3.15236191191157 | epot = -37.65374691576 | etot = -30.5746536344063 +831000 ekin = 3.93921284330491 | erot = 3.06450076609943 | epot = -37.726173164998 | etot = -30.7224595555937 +832000 ekin = 3.97197612374618 | erot = 3.05649894745004 | epot = -37.8221989970108 | etot = -30.7937239258146 +833000 ekin = 3.93725030890245 | erot = 3.02665836452891 | epot = -37.937171835506 | etot = -30.9732631620746 +834000 ekin = 3.98146697711148 | erot = 3.02136079279377 | epot = -38.0629385880238 | etot = -31.0601108181185 +835000 ekin = 4.05052897985953 | erot = 3.17273406713208 | epot = -38.1835463837721 | etot = -30.9602833367805 +836000 ekin = 4.19040397553796 | erot = 3.26946027032974 | epot = -38.300933644763 | etot = -30.8410693988953 +837000 ekin = 4.23633886579806 | erot = 3.17722972050019 | epot = -38.3895940577245 | etot = -30.9760254714263 +838000 ekin = 4.29790040722482 | erot = 3.15450479842838 | epot = -38.4727069904853 | etot = -31.0203017848321 +839000 ekin = 4.182732050379 | erot = 3.33215565017002 | epot = -38.5543306618494 | etot = -31.0394429613004 +840000 ekin = 4.10684077367696 | erot = 3.38230089969601 | epot = -38.6241675017603 | etot = -31.1350258283873 +841000 ekin = 4.23749853699722 | erot = 4.07451157411683 | epot = -38.6954306161322 | etot = -30.3834205050181 +842000 ekin = 4.2153670799426 | erot = 4.23835126074053 | epot = -38.7619078222528 | etot = -30.3081894815696 +843000 ekin = 4.22215504966699 | erot = 4.35771502414021 | epot = -38.8129398935362 | etot = -30.233069819729 +844000 ekin = 4.30121627933573 | erot = 4.37450016715701 | epot = -38.8385476120776 | etot = -30.1628311655849 +845000 ekin = 4.21550077214609 | erot = 4.14378307005649 | epot = -38.8237568245827 | etot = -30.4644729823801 +846000 ekin = 4.02238016824686 | erot = 4.51654867802952 | epot = -38.7905889780241 | etot = -30.2516601317477 +847000 ekin = 4.01810256512937 | erot = 4.26125017170745 | epot = -38.733957558752 | etot = -30.4546048219152 +848000 ekin = 3.96232133970732 | erot = 4.11983424179405 | epot = -38.6313622633386 | etot = -30.5492066818373 +849000 ekin = 3.80836560854392 | erot = 4.28564223418274 | epot = -38.4895963152699 | etot = -30.3955884725433 +850000 ekin = 3.69578896780274 | erot = 4.39587758868528 | epot = -38.3525607889922 | etot = -30.2608942325042 +851000 ekin = 3.41959969074421 | erot = 4.26064520104062 | epot = -38.1456854690894 | etot = -30.4654405773046 +852000 ekin = 3.30829887930776 | erot = 3.71835542085465 | epot = -37.9409715149428 | etot = -30.9143172147804 +853000 ekin = 3.35508979255713 | erot = 3.37030184945621 | epot = -37.7900455534541 | etot = -31.0646539114407 +854000 ekin = 3.27022944339449 | erot = 3.34212111159852 | epot = -37.7131840806896 | etot = -31.1008335256966 +855000 ekin = 3.19861227193943 | erot = 3.88856216577093 | epot = -37.6928018165187 | etot = -30.6056273788083 +856000 ekin = 3.06768638261934 | erot = 3.98298011021487 | epot = -37.727010473156 | etot = -30.6763439803218 +857000 ekin = 3.02849458271124 | erot = 3.90128373509556 | epot = -37.7894644617561 | etot = -30.8596861439493 +858000 ekin = 3.01766394874133 | erot = 3.81481515545799 | epot = -37.864155422239 | etot = -31.0316763180397 +859000 ekin = 3.04279727315576 | erot = 3.58850792531743 | epot = -37.9147104139937 | etot = -31.2834052155205 +860000 ekin = 3.12250083122182 | erot = 3.47152341944205 | epot = -37.9805991878282 | etot = -31.3865749371643 +861000 ekin = 3.08661234486262 | erot = 3.19104504877429 | epot = -38.04550487435 | etot = -31.7678474807131 +862000 ekin = 3.21284829409286 | erot = 3.29871938445959 | epot = -38.099234844044 | etot = -31.5876671654915 +863000 ekin = 3.30782920492323 | erot = 3.18791577959012 | epot = -38.1747149198294 | etot = -31.678969935316 +864000 ekin = 3.42420257195635 | erot = 2.92388402618494 | epot = -38.2365375033583 | etot = -31.888450905217 +865000 ekin = 3.34466551527704 | erot = 3.0972998859353 | epot = -38.3012083514071 | etot = -31.8592429501948 +866000 ekin = 3.36174635490684 | erot = 3.3198551234471 | epot = -38.3565233653478 | etot = -31.6749218869938 +867000 ekin = 3.42183919685502 | erot = 2.79592217571871 | epot = -38.3877893327297 | etot = -32.1700279601559 +868000 ekin = 3.36274087144656 | erot = 2.53957841641322 | epot = -38.4029375195831 | etot = -32.5006182317234 +869000 ekin = 3.40964507660634 | erot = 2.56691032353942 | epot = -38.3607072506902 | etot = -32.3841518505445 +870000 ekin = 3.53716918539254 | erot = 2.78671187381873 | epot = -38.3296120297666 | etot = -32.0057309705553 +871000 ekin = 3.59594316640842 | erot = 2.64188707611872 | epot = -38.2798157408163 | etot = -32.0419854982892 +872000 ekin = 3.50734679867101 | erot = 2.53533702817691 | epot = -38.2086073023317 | etot = -32.1659234754837 +873000 ekin = 3.49167258379229 | erot = 2.78144827221661 | epot = -38.1271407877645 | etot = -31.8540199317556 +874000 ekin = 3.51303146719815 | erot = 2.71312702979824 | epot = -38.0371921369838 | etot = -31.8110336399874 +875000 ekin = 3.48945347772523 | erot = 2.94850163157185 | epot = -37.9788388329103 | etot = -31.5408837236132 +876000 ekin = 3.56075870692743 | erot = 3.00511197452205 | epot = -37.9138095080298 | etot = -31.3479388265803 +877000 ekin = 3.47758786865167 | erot = 3.16390846334178 | epot = -37.8677942057126 | etot = -31.2262978737192 +878000 ekin = 3.30311825505467 | erot = 3.03452838302444 | epot = -37.8643582436496 | etot = -31.5267116055705 +879000 ekin = 3.24374156245722 | erot = 3.40785973601232 | epot = -37.8934655456588 | etot = -31.2418642471892 +880000 ekin = 3.37573093292725 | erot = 3.29280897525375 | epot = -37.94427513544 | etot = -31.275735227259 +881000 ekin = 3.39840544569004 | erot = 3.55852812717334 | epot = -38.000888118187 | etot = -31.0439545453236 +882000 ekin = 3.5896767073527 | erot = 3.35995074975521 | epot = -38.026551897189 | etot = -31.0769244400811 +883000 ekin = 3.50982611331082 | erot = 2.96694324238039 | epot = -38.0094926569537 | etot = -31.5327233012624 +884000 ekin = 3.40446481074992 | erot = 3.29501620823905 | epot = -37.9974315131722 | etot = -31.2979504941832 +885000 ekin = 3.35965929451973 | erot = 3.11716654513077 | epot = -38.0104898466533 | etot = -31.5336640070028 +886000 ekin = 3.43988208795668 | erot = 3.03035945423276 | epot = -38.069363334615 | etot = -31.5991217924255 +887000 ekin = 3.45628684947244 | erot = 3.13318789403753 | epot = -38.167703435161 | etot = -31.5782286916511 +888000 ekin = 3.56219309594448 | erot = 3.51843891461388 | epot = -38.2809194479115 | etot = -31.2002874373531 +889000 ekin = 3.66415644518205 | erot = 4.27546474777864 | epot = -38.4171028829355 | etot = -30.4774816899748 +890000 ekin = 3.59199164776004 | erot = 4.54716655442247 | epot = -38.5531146541753 | etot = -30.4139564519928 +891000 ekin = 3.4869835078992 | erot = 4.75701182525676 | epot = -38.6580895919222 | etot = -30.4140942587662 +892000 ekin = 3.51562855757933 | erot = 4.92508483334413 | epot = -38.7362622656568 | etot = -30.2955488747333 +893000 ekin = 3.4766111333881 | erot = 5.21569244219365 | epot = -38.7939526432623 | etot = -30.1016490676805 +894000 ekin = 3.33377890272863 | erot = 5.32415823975928 | epot = -38.7809839614906 | etot = -30.1230468190027 +895000 ekin = 3.43478318369578 | erot = 5.410051543616 | epot = -38.7354883491905 | etot = -29.8906536218787 +896000 ekin = 3.35681124753231 | erot = 5.27612600451789 | epot = -38.644144773384 | etot = -30.0112075213338 +897000 ekin = 3.28668538949675 | erot = 5.17803324766013 | epot = -38.5248966927272 | etot = -30.0601780555704 +898000 ekin = 3.28286469703029 | erot = 5.13874374768494 | epot = -38.3749221439187 | etot = -29.9533136992034 +899000 ekin = 3.28106900834711 | erot = 5.02377463132162 | epot = -38.2159550339518 | etot = -29.9111113942831 +900000 ekin = 3.23754877589606 | erot = 4.74128859066625 | epot = -38.0678968923381 | etot = -30.0890595257758 +901000 ekin = 3.13978298302555 | erot = 4.3243129242664 | epot = -37.9137652588163 | etot = -30.4496693515243 +902000 ekin = 3.14110495369385 | erot = 3.63711917032573 | epot = -37.7967183247472 | etot = -31.0184942007276 +903000 ekin = 3.11835106948976 | erot = 3.5835838401184 | epot = -37.7069569192995 | etot = -31.0050220096914 +904000 ekin = 3.07376219479296 | erot = 3.52931006844825 | epot = -37.6597467606241 | etot = -31.0566744973829 +905000 ekin = 3.06812362454372 | erot = 3.78913234205767 | epot = -37.6633180135037 | etot = -30.8060620469023 +906000 ekin = 3.16118254583043 | erot = 3.68210315785564 | epot = -37.7114125889238 | etot = -30.8681268852377 +907000 ekin = 3.05937736690025 | erot = 3.63166351278032 | epot = -37.8094278488435 | etot = -31.118386969163 +908000 ekin = 3.20197665753494 | erot = 3.6441133335068 | epot = -37.8953945586471 | etot = -31.0493045676053 +909000 ekin = 3.13419888287822 | erot = 3.44894287146547 | epot = -37.9553359165693 | etot = -31.3721941622256 +910000 ekin = 3.2011454656304 | erot = 3.42446813676882 | epot = -38.024917947609 | etot = -31.3993043452098 +911000 ekin = 3.183320242491 | erot = 3.30496399638698 | epot = -38.1090485606002 | etot = -31.6207643217223 +912000 ekin = 3.26276595850364 | erot = 3.24471741353574 | epot = -38.2096715613882 | etot = -31.7021881893489 +913000 ekin = 3.2681561913827 | erot = 3.26266624315759 | epot = -38.3821519588598 | etot = -31.8513295243196 +914000 ekin = 3.35412635067755 | erot = 3.33562334375845 | epot = -38.6092123987847 | etot = -31.9194627043487 +915000 ekin = 3.50776663391062 | erot = 3.6091033663435 | epot = -38.8009254120376 | etot = -31.6840554117835 +916000 ekin = 3.5277313901091 | erot = 3.46745309412736 | epot = -38.9707688836112 | etot = -31.9755843993747 +917000 ekin = 3.59076210165264 | erot = 3.41178573512987 | epot = -39.0925719913734 | etot = -32.0900241545909 +918000 ekin = 3.70456853537637 | erot = 3.18226166796491 | epot = -39.1781408185665 | etot = -32.2913106152253 +919000 ekin = 3.78037780426176 | erot = 3.08638967761944 | epot = -39.2569196438486 | etot = -32.3901521619674 +920000 ekin = 3.91060781137684 | erot = 3.28711158692157 | epot = -39.3298863351688 | etot = -32.1321669368704 +921000 ekin = 3.94747979949424 | erot = 3.45337772058887 | epot = -39.3932618134522 | etot = -31.9924042933691 +922000 ekin = 3.94814734356941 | erot = 3.67117615571532 | epot = -39.4429346449514 | etot = -31.8236111456667 +923000 ekin = 3.96148195878582 | erot = 4.16418425189001 | epot = -39.4697891977426 | etot = -31.3441229870668 +924000 ekin = 3.93156231463912 | erot = 4.23364521862771 | epot = -39.4747062603535 | etot = -31.3094987270866 +925000 ekin = 3.98364691406504 | erot = 4.37102519058181 | epot = -39.4559543119553 | etot = -31.1012822073085 +926000 ekin = 3.90165834847865 | erot = 4.5398391765023 | epot = -39.3838686479861 | etot = -30.9423711230052 +927000 ekin = 3.86159556963851 | erot = 4.93409467569006 | epot = -39.3009822835311 | etot = -30.5052920382026 +928000 ekin = 3.88113409255608 | erot = 4.54344659797514 | epot = -39.2237313850886 | etot = -30.7991506945573 +929000 ekin = 3.73601262143371 | erot = 4.54159517313964 | epot = -39.0907845737875 | etot = -30.8131767792141 +930000 ekin = 3.62890283946098 | erot = 4.23223960576937 | epot = -38.9310668930158 | etot = -31.0699244477855 +931000 ekin = 3.51130978751904 | erot = 3.75580234575059 | epot = -38.7496742883208 | etot = -31.4825621550511 +932000 ekin = 3.4360478582467 | erot = 3.85916877458119 | epot = -38.6047820584061 | etot = -31.3095654255782 +933000 ekin = 3.34945134482918 | erot = 4.10711762351073 | epot = -38.510851150919 | etot = -31.0542821825791 +934000 ekin = 3.25407370525901 | erot = 4.02198516513931 | epot = -38.4343657155247 | etot = -31.1583068451264 +935000 ekin = 3.15706754617272 | erot = 3.94213624960972 | epot = -38.3842418910869 | etot = -31.2850380953045 +936000 ekin = 3.00555649828127 | erot = 4.41385590541793 | epot = -38.3669049397814 | etot = -30.9474925360822 +937000 ekin = 2.92065396617262 | erot = 4.74523400801332 | epot = -38.3453538388338 | etot = -30.6794658646479 +938000 ekin = 2.97141948473043 | erot = 4.76974809222722 | epot = -38.3344331957966 | etot = -30.5932656188389 +939000 ekin = 2.94512706992696 | erot = 4.54496818954274 | epot = -38.3244620131108 | etot = -30.8343667536411 +940000 ekin = 2.88288211336379 | erot = 4.33037795313988 | epot = -38.32262444066 | etot = -31.1093643741563 +941000 ekin = 3.0729894973384 | erot = 4.38312166999032 | epot = -38.3472582821346 | etot = -30.8911471148058 +942000 ekin = 3.09399973822793 | erot = 4.23262521183818 | epot = -38.3627707290367 | etot = -31.0361457789706 +943000 ekin = 3.0692834807418 | erot = 4.29810120769341 | epot = -38.3654861580836 | etot = -30.9981014696484 +944000 ekin = 3.05361136554782 | erot = 4.57752136432056 | epot = -38.3891229370226 | etot = -30.7579902071542 +945000 ekin = 3.1053295273393 | erot = 4.63116672909507 | epot = -38.4481824906831 | etot = -30.7116862342487 +946000 ekin = 3.22536073155692 | erot = 4.9775607801974 | epot = -38.5304457687251 | etot = -30.3275242569708 +947000 ekin = 3.22481791886501 | erot = 4.85505897631116 | epot = -38.6306947506549 | etot = -30.5508178554787 +948000 ekin = 3.31258286730489 | erot = 4.40885070504324 | epot = -38.7111926164561 | etot = -30.9897590441079 +949000 ekin = 3.2634175064554 | erot = 4.5080556255622 | epot = -38.7582101439127 | etot = -30.9867370118951 +950000 ekin = 3.38312193033095 | erot = 4.30600402576254 | epot = -38.7909813747404 | etot = -31.1018554186469 +951000 ekin = 3.4587828832488 | erot = 3.92069079490435 | epot = -38.8089483233276 | etot = -31.4294746451744 +952000 ekin = 3.42224118561198 | erot = 3.67807790241698 | epot = -38.8172186174579 | etot = -31.7168995294289 +953000 ekin = 3.5355898130389 | erot = 3.54582501818208 | epot = -38.8376037887756 | etot = -31.7561889575546 +954000 ekin = 3.7408153679097 | erot = 3.65672942044163 | epot = -38.8501623721153 | etot = -31.452617583764 +955000 ekin = 3.71100924365654 | erot = 3.89616377536035 | epot = -38.8864415175113 | etot = -31.2792684984944 +956000 ekin = 3.60593207480462 | erot = 3.6041169004468 | epot = -38.9258365620749 | etot = -31.7157875868235 +957000 ekin = 3.49530434439509 | erot = 3.82410347711554 | epot = -38.946856110473 | etot = -31.6274482889624 +958000 ekin = 3.33025913134877 | erot = 4.09361696296967 | epot = -38.9566069953684 | etot = -31.5327309010499 +959000 ekin = 3.23258633982982 | erot = 4.27749630513793 | epot = -38.9400855462529 | etot = -31.4300029012852 +960000 ekin = 3.31834124707646 | erot = 4.19167538415381 | epot = -38.9006120641386 | etot = -31.3905954329083 +961000 ekin = 3.23354004257472 | erot = 4.33974592386021 | epot = -38.8709462828611 | etot = -31.2976603164261 +962000 ekin = 3.27687420354416 | erot = 4.18251799625536 | epot = -38.8399997192042 | etot = -31.3806075194046 +963000 ekin = 3.18724078299293 | erot = 4.29559449615361 | epot = -38.8215635568147 | etot = -31.3387282776681 +964000 ekin = 3.16628639784342 | erot = 4.17929146419561 | epot = -38.8033314242491 | etot = -31.45775356221 +965000 ekin = 3.23601563824522 | erot = 4.51599223822397 | epot = -38.7801591620089 | etot = -31.0281512855397 +966000 ekin = 3.35348380272848 | erot = 3.96490873951949 | epot = -38.7593006562391 | etot = -31.4409081139911 +967000 ekin = 3.47301428118931 | erot = 3.78771221675296 | epot = -38.7263415939787 | etot = -31.4656150960365 +968000 ekin = 3.5149340684517 | erot = 3.36657292776092 | epot = -38.7364041234236 | etot = -31.854897127211 +969000 ekin = 3.55243037222559 | erot = 3.66068265314151 | epot = -38.7529284526029 | etot = -31.5398154272358 +970000 ekin = 3.63553363347277 | erot = 3.13050605621043 | epot = -38.8016144947092 | etot = -32.035574805026 +971000 ekin = 3.62760421034422 | erot = 3.43775684259623 | epot = -38.8707637872892 | etot = -31.8054027343488 +972000 ekin = 3.66143241862992 | erot = 4.04556663388657 | epot = -38.9794799026745 | etot = -31.272480850158 +973000 ekin = 3.72465898229281 | erot = 3.97416581320678 | epot = -39.0667487302085 | etot = -31.3679239347089 +974000 ekin = 3.99953950913788 | erot = 4.13912764019187 | epot = -39.1431741069699 | etot = -31.0045069576401 +975000 ekin = 4.00465817345125 | erot = 3.9952589646089 | epot = -39.1948973492943 | etot = -31.1949802112341 +976000 ekin = 4.16803719317614 | erot = 4.27607609453617 | epot = -39.2042146461383 | etot = -30.7601013584259 +977000 ekin = 4.27763535208335 | erot = 4.35785374646763 | epot = -39.1647674598219 | etot = -30.529278361271 +978000 ekin = 4.21509832146794 | erot = 3.96978575035236 | epot = -39.0661575270878 | etot = -30.8812734552675 +979000 ekin = 4.11219939771613 | erot = 3.86340161937286 | epot = -38.9126163242263 | etot = -30.9370153071373 +980000 ekin = 4.08548639230655 | erot = 3.71918260809169 | epot = -38.74606503787 | etot = -30.9413960374717 +981000 ekin = 4.02033461236225 | erot = 3.54042819636901 | epot = -38.597187758635 | etot = -31.0364249499038 +982000 ekin = 4.05981657544056 | erot = 3.65178477672051 | epot = -38.4729888125583 | etot = -30.7613874603972 +983000 ekin = 4.15649242216475 | erot = 3.62195027480219 | epot = -38.334259961066 | etot = -30.555817264099 +984000 ekin = 4.1544594314402 | erot = 3.41256983843883 | epot = -38.1946691276125 | etot = -30.6276398577335 +985000 ekin = 3.87659901087172 | erot = 3.4376780504462 | epot = -38.0505436384557 | etot = -30.7362665771378 +986000 ekin = 3.85786856381229 | erot = 3.30334700587324 | epot = -37.8996934133203 | etot = -30.7384778436347 +987000 ekin = 3.87294863787314 | erot = 3.15398232754981 | epot = -37.7929706719646 | etot = -30.7660397065416 +988000 ekin = 3.93790531951915 | erot = 3.08701498108581 | epot = -37.6532967522443 | etot = -30.6283764516394 +989000 ekin = 3.83115351568813 | erot = 3.07802242316603 | epot = -37.5101193189107 | etot = -30.6009433800565 +990000 ekin = 3.81048959043177 | erot = 3.11196082795583 | epot = -37.3832609771669 | etot = -30.4608105587793 +991000 ekin = 3.71517412131507 | erot = 3.09240412040435 | epot = -37.2833659467139 | etot = -30.4757877049945 +992000 ekin = 3.63849701384075 | erot = 2.99887074192591 | epot = -37.1786754428025 | etot = -30.5413076870358 +993000 ekin = 3.63209056043317 | erot = 3.27649085900172 | epot = -37.0906927302529 | etot = -30.182111310818 +994000 ekin = 3.5982839069315 | erot = 3.831697772683 | epot = -37.0255816353104 | etot = -29.5955999556959 +995000 ekin = 3.75927077522078 | erot = 3.45385861701412 | epot = -36.9690811728774 | etot = -29.7559517806425 +996000 ekin = 3.7162823443017 | erot = 3.37243499359166 | epot = -36.9421300931431 | etot = -29.8534127552498 +997000 ekin = 3.60416089411934 | erot = 3.31461433836019 | epot = -36.9528108756411 | etot = -30.0340356431616 +998000 ekin = 3.71457183702544 | erot = 3.42780251384766 | epot = -37.0325234658195 | etot = -29.8901491149464 +999000 ekin = 3.78703773886257 | erot = 3.63993408891207 | epot = -37.1548091593711 | etot = -29.7278373315964 +1000000 ekin = 3.83883486112572 | erot = 3.47192929391945 | epot = -37.2430911050885 | etot = -29.9323269500433 + 1000000 0.10236893 -1.4701186 0.037692055 -1.2847791 5.0290761e-05 64000 +Loop time of 84.6254 on 1 procs for 1000000 steps with 26 atoms + +Performance: 10209.700 tau/day, 11816.783 timesteps/s +99.8% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 75.695 | 75.695 | 75.695 | 0.0 | 89.45 +Bond | 1.6447 | 1.6447 | 1.6447 | 0.0 | 1.94 +Neigh | 0.015217 | 0.015217 | 0.015217 | 0.0 | 0.02 +Comm | 0.36777 | 0.36777 | 0.36777 | 0.0 | 0.43 +Output | 0.23577 | 0.23577 | 0.23577 | 0.0 | 0.28 +Modify | 6.4486 | 6.4486 | 6.4486 | 0.0 | 7.62 +Other | | 0.2182 | | | 0.26 + +Nlocal: 26.0000 ave 26 max 26 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0.00000 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 301.000 ave 301 max 301 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 301 +Ave neighs/atom = 11.576923 +Ave special neighs/atom = 5.0769231 +Neighbor list builds = 1000 +Dangerous builds = 0 + +write_data last_config.${number}.* nocoeff +write_data last_config.8.* nocoeff +System init for write_data ... +#write_restart last_config.${number}.* +Total wall time: 0:01:24 diff --git a/examples/PACKAGES/cgdna/examples/oxDNA2/unique_bp/log.2Jul21.duplex4.8type.g++.4 b/examples/PACKAGES/cgdna/examples/oxDNA2/unique_bp/log.2Jul21.duplex4.8type.g++.4 new file mode 100644 index 0000000000..fb38875e12 --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/oxDNA2/unique_bp/log.2Jul21.duplex4.8type.g++.4 @@ -0,0 +1,1272 @@ +LAMMPS (2 Jul 2021) +variable number equal 8 +variable ofreq equal 1000 +variable efreq equal 1000 + +variable ntype equal 8 + +variable T equal 0.1 +variable rhos equal 0.2 + +units lj + +dimension 3 + +newton on + +boundary p p p + +atom_style hybrid bond ellipsoid oxdna +WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (../atom_vec_hybrid.cpp:157) +atom_modify sort 0 1.0 + +# Pair interactions require lists of neighbours to be calculated +neighbor 2.0 bin +neigh_modify every 10 delay 0 check yes + +read_data data.duplex4.8type +Reading data file ... + orthogonal box = (-20.000000 -20.000000 -20.000000) to (20.000000 20.000000 20.000000) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 26 atoms + reading velocities ... + 26 velocities + scanning bonds ... + 1 = max bonds/atom + 26 ellipsoids + reading bonds ... + 24 bonds +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 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 = 0.001 seconds + read_data CPU = 0.005 seconds + +mass * 3.1575 # sets per-type mass if not in data file +set atom * mass 3.1575 # sets per-atom mass +Setting atom values ... + 26 settings made for mass + +group all type 1 8 +26 atoms in group all + +# oxDNA2 bond interactions - FENE backbone +bond_style oxdna2/fene +bond_coeff * 2.0 0.25 0.7564 +special_bonds lj 0 1 1 +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 1 1 + special bond factors coul: 0 0 0 + 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 = 0.000 seconds + +# 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 0.75 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 0.75 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 + +label loop +variable base loop ${ntype} +variable base loop 8 + variable basemod equal ${base}%4 + variable basemod equal 1%4 + if "${basemod} == 1" then "variable comp equal ${base}+3" "pair_coeff ${base} ${comp} 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" +variable comp equal ${base}+3 +variable comp equal 1+3 +pair_coeff ${base} ${comp} 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 1 ${comp} oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 1 4 oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 + if "${basemod} == 2" then "variable comp equal ${base}+1" "pair_coeff ${base} ${comp} 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" +next base +jump in.duplex4.8type loop +variable base loop ${ntype} +variable base loop 8 + variable basemod equal ${base}%4 + variable basemod equal 2%4 + if "${basemod} == 1" then "variable comp equal ${base}+3" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45" + if "${basemod} == 2" then "variable comp equal ${base}+1" "pair_coeff ${base} ${comp} 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" +variable comp equal ${base}+1 +variable comp equal 2+1 +pair_coeff ${base} ${comp} 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 ${comp} 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 +next base +jump in.duplex4.8type loop +variable base loop ${ntype} +variable base loop 8 + variable basemod equal ${base}%4 + variable basemod equal 3%4 + if "${basemod} == 1" then "variable comp equal ${base}+3" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45" + if "${basemod} == 2" then "variable comp equal ${base}+1" "pair_coeff ${base} ${comp} 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" +next base +jump in.duplex4.8type loop +variable base loop ${ntype} +variable base loop 8 + variable basemod equal ${base}%4 + variable basemod equal 4%4 + if "${basemod} == 1" then "variable comp equal ${base}+3" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45" + if "${basemod} == 2" then "variable comp equal ${base}+1" "pair_coeff ${base} ${comp} 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" +next base +jump in.duplex4.8type loop +variable base loop ${ntype} +variable base loop 8 + variable basemod equal ${base}%4 + variable basemod equal 5%4 + if "${basemod} == 1" then "variable comp equal ${base}+3" "pair_coeff ${base} ${comp} 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" +variable comp equal ${base}+3 +variable comp equal 5+3 +pair_coeff ${base} ${comp} 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 5 ${comp} oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 5 8 oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 + if "${basemod} == 2" then "variable comp equal ${base}+1" "pair_coeff ${base} ${comp} 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" +next base +jump in.duplex4.8type loop +variable base loop ${ntype} +variable base loop 8 + variable basemod equal ${base}%4 + variable basemod equal 6%4 + if "${basemod} == 1" then "variable comp equal ${base}+3" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45" + if "${basemod} == 2" then "variable comp equal ${base}+1" "pair_coeff ${base} ${comp} 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" +variable comp equal ${base}+1 +variable comp equal 6+1 +pair_coeff ${base} ${comp} 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 6 ${comp} 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 6 7 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 +next base +jump in.duplex4.8type loop +variable base loop ${ntype} +variable base loop 8 + variable basemod equal ${base}%4 + variable basemod equal 7%4 + if "${basemod} == 1" then "variable comp equal ${base}+3" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45" + if "${basemod} == 2" then "variable comp equal ${base}+1" "pair_coeff ${base} ${comp} 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" +next base +jump in.duplex4.8type loop +variable base loop ${ntype} +variable base loop 8 + variable basemod equal ${base}%4 + variable basemod equal 8%4 + if "${basemod} == 1" then "variable comp equal ${base}+3" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45" + if "${basemod} == 2" then "variable comp equal ${base}+1" "pair_coeff ${base} ${comp} 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" +next base +jump in.duplex4.8type loop + +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} ${rhos} 0.815 +pair_coeff * * oxdna2/dh 0.1 ${rhos} 0.815 +pair_coeff * * oxdna2/dh 0.1 0.2 0.815 + +# Langevin dynamics +fix 1 all nve/asphere +fix 2 all langevin ${T} ${T} 2.5 457145 angmom 10 +fix 2 all langevin 0.1 ${T} 2.5 457145 angmom 10 +fix 2 all langevin 0.1 0.1 2.5 457145 angmom 10 + +timestep 1e-5 + +#comm_style tiled +fix 3 all balance 1000 1.03 shift xyz 10 1.03 +comm_modify cutoff 3.8 + +compute quat all property/atom quatw quati quatj quatk + +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}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump out all custom 1000 out.${number}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump out all custom 1000 out.8.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump_modify out sort id +dump_modify out format line "%d %d %d %22.15le %22.15le %22.15le %d %d %d %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le" + +run 1000000 +Neighbor list info ... + update every 10 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 5.6389877 + ghost atom cutoff = 5.6389877 + binsize = 2.8194939, bins = 15 15 15 + 5 neighbor lists, perpetual/occasional/extra = 5 0 0 + (1) pair oxdna2/excv, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard + (2) pair oxdna2/hbond, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (3) pair oxdna2/xstk, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (4) pair oxdna2/coaxstk, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (5) pair oxdna2/dh, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +WARNING: Communication cutoff adjusted to 5.638987723814632 (../comm.cpp:739) +0 ekin = 3.74991604702378 | erot = 3.45272678980464 | epot = -37.3742009011421 | etot = -30.1715580643137 +Per MPI rank memory allocation (min/avg/max) = 9.321 | 9.322 | 9.323 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 0 0.099997761 -1.4717559 0.03428661 -1.2932417 5.6146609e-05 64000 +1000 ekin = 3.92430268570824 | erot = 3.29540971313705 | epot = -37.4816670091169 | etot = -30.2619546102716 +2000 ekin = 3.88644825046428 | erot = 3.58410925014822 | epot = -37.5871874286304 | etot = -30.1166299280179 +3000 ekin = 3.90603224055461 | erot = 3.7820605745286 | epot = -37.7021302921285 | etot = -30.0140374770453 +4000 ekin = 4.02636555552402 | erot = 3.91677901140303 | epot = -37.8027608694504 | etot = -29.8596163025233 +5000 ekin = 4.05442725401043 | erot = 4.07817807460239 | epot = -37.8494362833427 | etot = -29.7168309547299 +6000 ekin = 4.13499768127483 | erot = 4.03873475277248 | epot = -37.8257365098368 | etot = -29.6520040757895 +7000 ekin = 4.08584129662811 | erot = 3.9850289293034 | epot = -37.7447761711061 | etot = -29.6739059451746 +8000 ekin = 4.04473728341538 | erot = 3.70461133282257 | epot = -37.6185211079512 | etot = -29.8691724917133 +9000 ekin = 3.97040375513034 | erot = 3.89171847539017 | epot = -37.4779912856655 | etot = -29.615869055145 +10000 ekin = 4.08064552796876 | erot = 4.10399273710614 | epot = -37.3378150214196 | etot = -29.1531767563447 +11000 ekin = 3.94505548567027 | erot = 4.14758664614568 | epot = -37.2085796341435 | etot = -29.1159375023276 +12000 ekin = 3.88687763742865 | erot = 4.11256727293729 | epot = -37.1168918341091 | etot = -29.1174469237431 +13000 ekin = 3.78376547312033 | erot = 3.94997258779547 | epot = -37.0636475805865 | etot = -29.3299095196707 +14000 ekin = 3.72114827358807 | erot = 3.8386275531307 | epot = -37.053932608354 | etot = -29.4941567816353 +15000 ekin = 3.63885725366143 | erot = 3.37568559083329 | epot = -37.0775134892156 | etot = -30.0629706447209 +16000 ekin = 3.75926862366822 | erot = 3.47832285528774 | epot = -37.1763229835918 | etot = -29.9387315046358 +17000 ekin = 3.80458992549717 | erot = 3.37818714949382 | epot = -37.3270848276042 | etot = -30.1443077526132 +18000 ekin = 3.81685915102047 | erot = 3.82235577807973 | epot = -37.4876996492703 | etot = -29.84848472017 +19000 ekin = 3.80633274630077 | erot = 3.80393283337367 | epot = -37.6386270441083 | etot = -30.0283614644338 +20000 ekin = 3.77027693322166 | erot = 3.97848447130852 | epot = -37.7861726918924 | etot = -30.0374112873623 +21000 ekin = 3.75594248876353 | erot = 3.9040052393667 | epot = -37.9165000666023 | etot = -30.256552338472 +22000 ekin = 3.81729390633802 | erot = 3.70298358069288 | epot = -38.0211478246461 | etot = -30.5008703376152 +23000 ekin = 3.86462773298721 | erot = 3.52903064555356 | epot = -38.0539868057476 | etot = -30.6603284272068 +24000 ekin = 3.84611190496181 | erot = 3.47876891204884 | epot = -38.0524942369902 | etot = -30.7276134199796 +25000 ekin = 3.88431543220182 | erot = 3.80956733596685 | epot = -38.0090041212111 | etot = -30.3151213530425 +26000 ekin = 3.88520717073553 | erot = 4.04667753560885 | epot = -37.9336134642012 | etot = -30.0017287578568 +27000 ekin = 3.83553778749005 | erot = 4.1822230688838 | epot = -37.8633670830473 | etot = -29.8456062266734 +28000 ekin = 3.83638307293675 | erot = 4.13838046178327 | epot = -37.8079901228043 | etot = -29.8332265880843 +29000 ekin = 3.81360349447098 | erot = 4.16358811310883 | epot = -37.7885827024555 | etot = -29.8113910948756 +30000 ekin = 3.89572360919447 | erot = 4.04566996469694 | epot = -37.7874054211311 | etot = -29.8460118472397 +31000 ekin = 3.89393888302725 | erot = 3.55790326104643 | epot = -37.8038131932179 | etot = -30.3519710491442 +32000 ekin = 3.80317271692925 | erot = 3.54273524643289 | epot = -37.8451815180302 | etot = -30.4992735546681 +33000 ekin = 3.78703980355198 | erot = 3.99364624500505 | epot = -37.9406281896735 | etot = -30.1599421411165 +34000 ekin = 3.77142087668814 | erot = 3.88594611308826 | epot = -38.0975843525551 | etot = -30.4402173627787 +35000 ekin = 3.71264930628472 | erot = 3.65225843687428 | epot = -38.2835289304068 | etot = -30.9186211872478 +36000 ekin = 3.74220790707646 | erot = 3.95952222810306 | epot = -38.4596915935923 | etot = -30.7579614584128 +37000 ekin = 3.82423101226182 | erot = 4.44859396622374 | epot = -38.6538277887213 | etot = -30.3810028102358 +38000 ekin = 3.69455547696867 | erot = 4.82722829899239 | epot = -38.8348230288023 | etot = -30.3130392528413 +39000 ekin = 3.59548909658498 | erot = 5.03318978839692 | epot = -38.9632877762134 | etot = -30.3346088912315 +40000 ekin = 3.72390826726257 | erot = 4.77008246177612 | epot = -39.0432740898074 | etot = -30.5492833607687 +41000 ekin = 3.7184513028698 | erot = 4.66721188475367 | epot = -39.0678678855714 | etot = -30.6822046979479 +42000 ekin = 3.54696055158215 | erot = 4.50731751167309 | epot = -39.0616854007739 | etot = -31.0074073375186 +43000 ekin = 3.57495163768253 | erot = 4.94852093613527 | epot = -39.0169365666546 | etot = -30.4934639928368 +44000 ekin = 3.52915394890511 | erot = 5.14481752350043 | epot = -38.9320102816113 | etot = -30.2580388092058 +45000 ekin = 3.36103362047068 | erot = 5.30737062665214 | epot = -38.8074049309155 | etot = -30.1390006837927 +46000 ekin = 3.33204426677162 | erot = 4.63880623753686 | epot = -38.6602813061651 | etot = -30.6894308018567 +47000 ekin = 3.3454696016767 | erot = 4.07237976376904 | epot = -38.5241501078279 | etot = -31.1063007423822 +48000 ekin = 3.40049787952109 | erot = 4.05251615432415 | epot = -38.3938498073684 | etot = -30.9408357735232 +49000 ekin = 3.31008896923646 | erot = 4.20737258711353 | epot = -38.2514760468931 | etot = -30.7340144905431 +50000 ekin = 3.27384446847297 | erot = 3.84861240213725 | epot = -38.0781706006621 | etot = -30.9557137300519 +51000 ekin = 3.28837845708164 | erot = 4.03176750511312 | epot = -37.91245244037 | etot = -30.5923064781752 +52000 ekin = 3.32612610774242 | erot = 3.69449114481266 | epot = -37.7461543084422 | etot = -30.7255370558871 +53000 ekin = 3.24704253260759 | erot = 3.82351300738073 | epot = -37.5996085904177 | etot = -30.5290530504294 +54000 ekin = 3.28722266262309 | erot = 3.86366065026162 | epot = -37.4297798097099 | etot = -30.2788964968252 +55000 ekin = 3.24079189906268 | erot = 3.69908024112645 | epot = -37.2469422361785 | etot = -30.3070700959894 +56000 ekin = 3.18312456980309 | erot = 3.4713329715515 | epot = -37.0860684089786 | etot = -30.4316108676241 +57000 ekin = 3.22541795737972 | erot = 3.05594699251095 | epot = -36.9568071104524 | etot = -30.6754421605617 +58000 ekin = 3.32107899021709 | erot = 2.99608132055998 | epot = -36.8451019319947 | etot = -30.5279416212176 +59000 ekin = 3.37756033387522 | erot = 3.02468556348912 | epot = -36.7527120143503 | etot = -30.3504661169859 +60000 ekin = 3.37838518206593 | erot = 2.80486585978148 | epot = -36.6500489307867 | etot = -30.4667978889392 +61000 ekin = 3.42593058259813 | erot = 2.57336693961351 | epot = -36.5598996921937 | etot = -30.5606021699821 +62000 ekin = 3.38330194206299 | erot = 2.48716523240096 | epot = -36.4917506706074 | etot = -30.6212834961435 +63000 ekin = 3.23944564751904 | erot = 2.68514269262914 | epot = -36.4581690118124 | etot = -30.5335806716642 +64000 ekin = 3.1285734084237 | erot = 2.81379000215892 | epot = -36.4694531808167 | etot = -30.5270897702341 +65000 ekin = 3.09729001722782 | erot = 2.97796742393485 | epot = -36.4999099304855 | etot = -30.4246524893228 +66000 ekin = 3.0253262521451 | erot = 2.98352661182229 | epot = -36.5477137383998 | etot = -30.5388608744324 +67000 ekin = 3.14798260660732 | erot = 3.20065089850766 | epot = -36.632076278664 | etot = -30.283442773549 +68000 ekin = 3.28121216444374 | erot = 3.27703862715895 | epot = -36.7797333797322 | etot = -30.2214825881296 +69000 ekin = 3.391098638729 | erot = 3.49453676740748 | epot = -36.9477169900693 | etot = -30.0620815839328 +70000 ekin = 3.52145416968697 | erot = 3.19663795891383 | epot = -37.1459833247571 | etot = -30.4278911961563 +71000 ekin = 3.72588366820861 | erot = 3.11523594110609 | epot = -37.3394708863319 | etot = -30.4983512770172 +72000 ekin = 3.87053189634938 | erot = 3.51504753627337 | epot = -37.5837173340765 | etot = -30.1981379014537 +73000 ekin = 4.04353464507253 | erot = 3.57819581965 | epot = -37.8491002809692 | etot = -30.2273698162467 +74000 ekin = 4.21655599164692 | erot = 3.67972843708669 | epot = -38.0370200626718 | etot = -30.1407356339382 +75000 ekin = 4.27518037345521 | erot = 3.50148075250718 | epot = -38.1503543696651 | etot = -30.3736932437027 +76000 ekin = 4.3926037838371 | erot = 3.17711135808543 | epot = -38.226977923484 | etot = -30.6572627815614 +77000 ekin = 4.46694156592382 | erot = 3.28356630286398 | epot = -38.2567512319257 | etot = -30.5062433631379 +78000 ekin = 4.58031785764155 | erot = 3.27581240698071 | epot = -38.2501645622443 | etot = -30.3940342976221 +79000 ekin = 4.74132912230465 | erot = 3.40062659497672 | epot = -38.2259226034579 | etot = -30.0839668861765 +80000 ekin = 4.84478519554004 | erot = 3.56980153308305 | epot = -38.1476686101295 | etot = -29.7330818815064 +81000 ekin = 4.71163727716959 | erot = 3.65201658810481 | epot = -38.0489180007763 | etot = -29.6852641355019 +82000 ekin = 4.6231089457345 | erot = 3.61128178949376 | epot = -37.9515873690418 | etot = -29.7171966338136 +83000 ekin = 4.53890753637784 | erot = 3.79707688079965 | epot = -37.8589639327866 | etot = -29.5229795156091 +84000 ekin = 4.51952558800252 | erot = 3.75897913437647 | epot = -37.8043394039476 | etot = -29.5258346815686 +85000 ekin = 4.44986224636033 | erot = 4.10169839029418 | epot = -37.7952059629823 | etot = -29.2436453263278 +86000 ekin = 4.40335859262163 | erot = 4.1830315863789 | epot = -37.8405946712624 | etot = -29.2542044922618 +87000 ekin = 4.34352629789851 | erot = 4.00093225674517 | epot = -37.898177567682 | etot = -29.5537190130383 +88000 ekin = 4.39692532206231 | erot = 3.88765396717278 | epot = -37.9120170018269 | etot = -29.6274377125919 +89000 ekin = 4.35895407807686 | erot = 4.06877052706293 | epot = -37.8812041939536 | etot = -29.4534795888138 +90000 ekin = 4.2071551167368 | erot = 3.96880041117194 | epot = -37.8268382933969 | etot = -29.6508827654882 +91000 ekin = 4.22021993231722 | erot = 4.12841045745293 | epot = -37.7475084891388 | etot = -29.3988780993687 +92000 ekin = 4.13264986882769 | erot = 3.86635436032361 | epot = -37.6428932571545 | etot = -29.6438890280032 +93000 ekin = 4.05697056146709 | erot = 3.48249980793531 | epot = -37.5034004108467 | etot = -29.9639300414443 +94000 ekin = 3.85560920909802 | erot = 3.51617278195618 | epot = -37.3716848222182 | etot = -29.999902831164 +95000 ekin = 3.70696167824248 | erot = 3.74539992686897 | epot = -37.2425364302771 | etot = -29.7901748251656 +96000 ekin = 3.64541489153293 | erot = 3.55177042583762 | epot = -37.1071295289262 | etot = -29.9099442115556 +97000 ekin = 3.59427366044318 | erot = 3.58237376190948 | epot = -36.990331249798 | etot = -29.8136838274454 +98000 ekin = 3.36609732779909 | erot = 3.78920076230077 | epot = -36.8893462899051 | etot = -29.7340481998052 +99000 ekin = 3.24308716626529 | erot = 3.98439513504793 | epot = -36.7958275145338 | etot = -29.5683452132205 +100000 ekin = 3.10105716620534 | erot = 3.88380514199007 | epot = -36.7237148853891 | etot = -29.7388525771937 +101000 ekin = 3.0539281420833 | erot = 3.92712981026617 | epot = -36.7019624525075 | etot = -29.720904500158 +102000 ekin = 3.21793305977278 | erot = 4.11601242104548 | epot = -36.7682713932651 | etot = -29.4343259124469 +103000 ekin = 3.29518049820534 | erot = 4.13622147772537 | epot = -36.8839850328144 | etot = -29.4525830568837 +104000 ekin = 3.38349143563989 | erot = 4.11834556660366 | epot = -37.0170458924467 | etot = -29.5152088902031 +105000 ekin = 3.43063719220731 | erot = 4.19281995644328 | epot = -37.1501255032183 | etot = -29.5266683545677 +106000 ekin = 3.39305878697925 | erot = 4.59139499879988 | epot = -37.2962927183006 | etot = -29.3118389325215 +107000 ekin = 3.49611625167404 | erot = 4.42190170056934 | epot = -37.429825379218 | etot = -29.5118074269746 +108000 ekin = 3.59165643487548 | erot = 4.73333858652907 | epot = -37.4821370449025 | etot = -29.1571420234979 +109000 ekin = 3.59878557010273 | erot = 5.08720641062768 | epot = -37.4454225962912 | etot = -28.7594306155607 +110000 ekin = 3.52607850054496 | erot = 4.92743402067516 | epot = -37.33464551381 | etot = -28.8811329925899 +111000 ekin = 3.52196404281898 | erot = 4.48970120472513 | epot = -37.2166378630308 | etot = -29.2049726154866 +112000 ekin = 3.64094551226764 | erot = 4.18578082474288 | epot = -37.1356107687899 | etot = -29.3088844317794 +113000 ekin = 3.59908785035481 | erot = 3.81929848767576 | epot = -37.1563156196511 | etot = -29.7379292816205 +114000 ekin = 3.73247165614536 | erot = 3.71912191326134 | epot = -37.1841072802385 | etot = -29.7325137108319 +115000 ekin = 3.81386546938822 | erot = 3.49889872890813 | epot = -37.2616543115736 | etot = -29.9488901132773 +116000 ekin = 4.05829999340879 | erot = 3.583906655014 | epot = -37.400300568259 | etot = -29.7580939198362 +117000 ekin = 4.2755011092504 | erot = 3.79076820440129 | epot = -37.5923004712666 | etot = -29.5260311576149 +118000 ekin = 4.45490103530211 | erot = 3.7791518579582 | epot = -37.7846946186124 | etot = -29.5506417253521 +119000 ekin = 4.58790399115629 | erot = 3.86870152715712 | epot = -37.9811558924432 | etot = -29.5245503741297 +120000 ekin = 4.92259141545339 | erot = 3.84940365834989 | epot = -38.1382043293411 | etot = -29.3662092555378 +121000 ekin = 5.13183269148587 | erot = 4.03705087488501 | epot = -38.2560800244006 | etot = -29.0871964580297 +122000 ekin = 5.17140868558149 | erot = 3.61810962674126 | epot = -38.3381390234361 | etot = -29.5486207111134 +123000 ekin = 5.28384467069883 | erot = 4.14897954513985 | epot = -38.3803925391065 | etot = -28.9475683232678 +124000 ekin = 5.45144965935765 | erot = 3.74948516195918 | epot = -38.4152715166926 | etot = -29.2143366953758 +125000 ekin = 5.49907232704439 | erot = 3.62957174075199 | epot = -38.4698081948493 | etot = -29.3411641270529 +126000 ekin = 5.8127555292288 | erot = 3.50370762045619 | epot = -38.5369283444353 | etot = -29.2204651947503 +127000 ekin = 5.71810535961404 | erot = 3.50153411217259 | epot = -38.6097648991191 | etot = -29.3901254273324 +128000 ekin = 5.59769610955136 | erot = 2.99726680348461 | epot = -38.6545287261793 | etot = -30.0595658131433 +129000 ekin = 5.5165718206709 | erot = 3.37515224045301 | epot = -38.6909141535705 | etot = -29.7991900924466 +130000 ekin = 5.46626997343509 | erot = 3.77525421867709 | epot = -38.7059148210798 | etot = -29.4643906289676 +131000 ekin = 5.36987741440168 | erot = 3.92459463488603 | epot = -38.6781199948589 | etot = -29.3836479455712 +132000 ekin = 5.13704854269979 | erot = 3.89365302265496 | epot = -38.6113331110922 | etot = -29.5806315457375 +133000 ekin = 5.04851208372161 | erot = 4.17613618410271 | epot = -38.4969113589743 | etot = -29.2722630911499 +134000 ekin = 4.96335667475928 | erot = 4.28428652813699 | epot = -38.3084161100388 | etot = -29.0607729071425 +135000 ekin = 4.67485522816786 | erot = 3.71485446936997 | epot = -38.043760165967 | etot = -29.6540504684292 +136000 ekin = 4.48906299160435 | erot = 4.19015103736174 | epot = -37.7533241067268 | etot = -29.0741100777607 +137000 ekin = 4.31371561077628 | erot = 3.47925724303279 | epot = -37.4739407743091 | etot = -29.6809679205001 +138000 ekin = 3.96696543473046 | erot = 3.71675428283144 | epot = -37.2042587721449 | etot = -29.520539054583 +139000 ekin = 3.59101315513257 | erot = 3.64278698721023 | epot = -36.9457852108065 | etot = -29.7119850684637 +140000 ekin = 3.44095423425056 | erot = 3.49830537198601 | epot = -36.7203613080885 | etot = -29.7811017018519 +141000 ekin = 3.36296546737416 | erot = 3.56983741924016 | epot = -36.496476745137 | etot = -29.5636738585227 +142000 ekin = 3.18252441669298 | erot = 3.32935464682707 | epot = -36.324475892532 | etot = -29.812596829012 +143000 ekin = 3.18465930443875 | erot = 3.56170045589758 | epot = -36.2215210957517 | etot = -29.4751613354154 +144000 ekin = 3.08106725409761 | erot = 3.50261030291577 | epot = -36.151244725806 | etot = -29.5675671687926 +145000 ekin = 3.0809377636579 | erot = 3.51948185643664 | epot = -36.0863085456325 | etot = -29.4858889255379 +146000 ekin = 3.02030159479372 | erot = 3.37397305462396 | epot = -36.0845314152705 | etot = -29.6902567658529 +147000 ekin = 3.04139072985625 | erot = 3.36603954258544 | epot = -36.1557232229402 | etot = -29.7482929504985 +148000 ekin = 3.14853067203546 | erot = 3.14562859809661 | epot = -36.2494960139436 | etot = -29.9553367438116 +149000 ekin = 3.18195150813254 | erot = 3.58071760906396 | epot = -36.3477640598877 | etot = -29.5850949426912 +150000 ekin = 3.21133048799954 | erot = 3.85389957660273 | epot = -36.4132627454726 | etot = -29.3480326808703 +151000 ekin = 3.34144104231994 | erot = 3.4939153763212 | epot = -36.478294453089 | etot = -29.6429380344479 +152000 ekin = 3.38469121090087 | erot = 3.35926284582863 | epot = -36.5578474424846 | etot = -29.8138933857551 +153000 ekin = 3.52527639525619 | erot = 3.56811727016302 | epot = -36.6674257186119 | etot = -29.5740320531927 +154000 ekin = 3.77924799771019 | erot = 3.52145795256778 | epot = -36.762260192104 | etot = -29.4615542418261 +155000 ekin = 3.83418008764597 | erot = 3.28305394597542 | epot = -36.8282659682366 | etot = -29.7110319346152 +156000 ekin = 3.87517167307501 | erot = 2.75621015438911 | epot = -36.8507311290658 | etot = -30.2193493016017 +157000 ekin = 3.89846784481905 | erot = 3.03513966490474 | epot = -36.8490467787065 | etot = -29.9154392689827 +158000 ekin = 3.86372390524152 | erot = 3.067331408384 | epot = -36.8143502444314 | etot = -29.8832949308059 +159000 ekin = 3.8756082258688 | erot = 2.72238394226933 | epot = -36.772006665376 | etot = -30.1740144972379 +160000 ekin = 3.816595406495 | erot = 2.7916288304199 | epot = -36.7456092138712 | etot = -30.1373849769563 +161000 ekin = 3.90364665450467 | erot = 2.85891130626936 | epot = -36.6767188031102 | etot = -29.9141608423362 +162000 ekin = 3.93432840871765 | erot = 3.23277686088016 | epot = -36.6068502811304 | etot = -29.4397450115325 +163000 ekin = 3.97425577903384 | erot = 2.70754263327067 | epot = -36.5720643915927 | etot = -29.8902659792882 +164000 ekin = 3.91949827572841 | erot = 3.0566880418144 | epot = -36.581283859358 | etot = -29.6050975418151 +165000 ekin = 3.9942517956167 | erot = 3.29785069907587 | epot = -36.6379374004759 | etot = -29.3458349057833 +166000 ekin = 4.02904533815552 | erot = 3.36634066781836 | epot = -36.7340868254039 | etot = -29.33870081943 +167000 ekin = 4.03733260337014 | erot = 3.51733984448515 | epot = -36.8476519248274 | etot = -29.2929794769721 +168000 ekin = 4.01641387278363 | erot = 3.37538682559175 | epot = -36.971098022016 | etot = -29.5792973236406 +169000 ekin = 3.94799788750035 | erot = 3.38842418926848 | epot = -37.1207420196436 | etot = -29.7843199428747 +170000 ekin = 3.98944239104564 | erot = 3.56779767670635 | epot = -37.292260024934 | etot = -29.735019957182 +171000 ekin = 4.04980262307328 | erot = 3.8730831046424 | epot = -37.4956434312018 | etot = -29.5727577034861 +172000 ekin = 4.10498686245119 | erot = 4.24595756362535 | epot = -37.6879527015218 | etot = -29.3370082754453 +173000 ekin = 4.12919710204917 | erot = 4.28575123018794 | epot = -37.8940672883491 | etot = -29.479118956112 +174000 ekin = 4.04607401980725 | erot = 4.41784593637421 | epot = -38.1063274639935 | etot = -29.642407507812 +175000 ekin = 4.13007220306937 | erot = 4.3967913469306 | epot = -38.3139522350313 | etot = -29.7870886850313 +176000 ekin = 4.1414636964047 | erot = 4.25565002500116 | epot = -38.5085743578727 | etot = -30.1114606364668 +177000 ekin = 4.33605278083852 | erot = 4.58687123058771 | epot = -38.663345411644 | etot = -29.7404214002177 +178000 ekin = 4.3268891648432 | erot = 4.50454813785607 | epot = -38.7700089206451 | etot = -29.9385716179458 +179000 ekin = 4.39331384776191 | erot = 4.88121292734115 | epot = -38.8147888868657 | etot = -29.5402621117627 +180000 ekin = 4.36409495919781 | erot = 4.62653667682595 | epot = -38.7920356589674 | etot = -29.8014040229436 +181000 ekin = 4.40002739116619 | erot = 4.26572305349555 | epot = -38.732090098002 | etot = -30.0663396533403 +182000 ekin = 4.38584471768798 | erot = 4.03958660380944 | epot = -38.6652721860918 | etot = -30.2398408645944 +183000 ekin = 4.38872118980235 | erot = 4.03920994265157 | epot = -38.5494953603399 | etot = -30.121564227886 +184000 ekin = 4.58261674670928 | erot = 4.09854761999429 | epot = -38.385824841967 | etot = -29.7046604752634 +185000 ekin = 4.61324410405523 | erot = 4.15998485211153 | epot = -38.1895073749228 | etot = -29.416278418756 +186000 ekin = 4.58712030480541 | erot = 3.80292929559516 | epot = -37.9691363595882 | etot = -29.5790867591876 +187000 ekin = 4.49704057160018 | erot = 3.79953063209063 | epot = -37.7563677349906 | etot = -29.4597965312998 +188000 ekin = 4.67801335458731 | erot = 3.94614018085653 | epot = -37.5596730791519 | etot = -28.9355195437081 +189000 ekin = 4.72635028851209 | erot = 3.97986342680415 | epot = -37.3737961852725 | etot = -28.6675824699563 +190000 ekin = 4.7042288678312 | erot = 3.76567525080941 | epot = -37.196832874262 | etot = -28.7269287556214 +191000 ekin = 4.76615905270403 | erot = 4.11771710042025 | epot = -37.0524866708229 | etot = -28.1686105176986 +192000 ekin = 4.66334615993905 | erot = 4.32180108624872 | epot = -36.9281089002537 | etot = -27.9429616540659 +193000 ekin = 4.54227272612665 | erot = 4.37403333624804 | epot = -36.8106507982267 | etot = -27.894344735852 +194000 ekin = 4.462583886268 | erot = 4.57094153868338 | epot = -36.7126835627942 | etot = -27.6791581378429 +195000 ekin = 4.26009039309661 | erot = 5.10893274622673 | epot = -36.6717506302939 | etot = -27.3027274909705 +196000 ekin = 4.24016895096413 | erot = 4.95101320260786 | epot = -36.6607739952153 | etot = -27.4695918416433 +197000 ekin = 4.07555507933054 | erot = 5.3373115761178 | epot = -36.6886082622519 | etot = -27.2757416068035 +198000 ekin = 3.98091713951368 | erot = 5.37374733968393 | epot = -36.7238260637148 | etot = -27.3691615845172 +199000 ekin = 4.0006733079207 | erot = 5.36035180423053 | epot = -36.7643724815872 | etot = -27.403347369436 +200000 ekin = 3.91652525767982 | erot = 4.88675678602831 | epot = -36.7730308398529 | etot = -27.9697487961448 +201000 ekin = 3.81609915882208 | erot = 4.31400854830159 | epot = -36.7481890160651 | etot = -28.6180813089414 +202000 ekin = 3.71932569397591 | erot = 4.38569878861434 | epot = -36.6956778034205 | etot = -28.5906533208303 +203000 ekin = 3.6429062307207 | erot = 4.3750378945926 | epot = -36.6304609598585 | etot = -28.6125168345452 +204000 ekin = 3.52854777039972 | erot = 4.29732321046263 | epot = -36.5744389849187 | etot = -28.7485680040564 +205000 ekin = 3.47688319826114 | erot = 4.05205396768161 | epot = -36.531456554712 | etot = -29.0025193887692 +206000 ekin = 3.57867350058512 | erot = 4.2868191467488 | epot = -36.5152410045852 | etot = -28.6497483572513 +207000 ekin = 3.67789472949123 | erot = 4.07649115773256 | epot = -36.4807964879222 | etot = -28.7264106006985 +208000 ekin = 3.75162300302636 | erot = 3.99412890438549 | epot = -36.4719013777705 | etot = -28.7261494703586 +209000 ekin = 3.82882555476977 | erot = 4.07806686544388 | epot = -36.5274965379165 | etot = -28.6206041177029 +210000 ekin = 3.9458995738135 | erot = 4.05524037388635 | epot = -36.6356567037899 | etot = -28.6345167560901 +211000 ekin = 4.07654365300251 | erot = 3.99406586158705 | epot = -36.7715123193756 | etot = -28.7009028047861 +212000 ekin = 4.28409313331832 | erot = 4.41351434873083 | epot = -36.9240266223076 | etot = -28.2264191402585 +213000 ekin = 4.49200123945991 | erot = 4.57752549048093 | epot = -37.0744914076607 | etot = -28.0049646777198 +214000 ekin = 4.68170470060552 | erot = 4.83486386570226 | epot = -37.2372407583265 | etot = -27.7206721920187 +215000 ekin = 4.98081379617907 | erot = 4.46606343482571 | epot = -37.4068324828893 | etot = -27.9599552518845 +216000 ekin = 5.16729766417649 | erot = 4.60318830168464 | epot = -37.546455570517 | etot = -27.7759696046559 +217000 ekin = 5.38386929678543 | erot = 4.77752494373566 | epot = -37.6405601527457 | etot = -27.4791659122246 +218000 ekin = 5.7058164504652 | erot = 4.70370884810736 | epot = -37.698401969983 | etot = -27.2888766714105 +219000 ekin = 5.88600523163575 | erot = 4.58694924042826 | epot = -37.7125786046513 | etot = -27.2396241325873 +220000 ekin = 6.15427965488963 | erot = 4.42931316972489 | epot = -37.6846020761394 | etot = -27.1010092515249 +221000 ekin = 6.20955938015943 | erot = 4.54001725187623 | epot = -37.6213945439905 | etot = -26.8718179119549 +222000 ekin = 6.24568472622515 | erot = 4.97311797105802 | epot = -37.5132484834206 | etot = -26.2944457861374 +223000 ekin = 6.23087495739475 | erot = 4.87026240860754 | epot = -37.4093126450282 | etot = -26.3081752790259 +224000 ekin = 6.34215727178104 | erot = 4.95416073100343 | epot = -37.3138628835635 | etot = -26.017544880779 +225000 ekin = 6.34418551658282 | erot = 4.97197547495999 | epot = -37.2296241301023 | etot = -25.9134631385595 +226000 ekin = 6.27234146176753 | erot = 4.712320761698 | epot = -37.16490911443 | etot = -26.1802468909645 +227000 ekin = 6.29782050547387 | erot = 4.64279996368984 | epot = -37.1521034204924 | etot = -26.2114829513287 +228000 ekin = 6.45215375342329 | erot = 4.66543105642573 | epot = -37.1176036705896 | etot = -26.0000188607406 +229000 ekin = 6.57609932445413 | erot = 4.31104294387352 | epot = -37.0319087568376 | etot = -26.1447664885099 +230000 ekin = 6.3941596764924 | erot = 4.16613500609599 | epot = -36.9020701489014 | etot = -26.341775466313 +231000 ekin = 6.06981997767513 | erot = 4.16164382030047 | epot = -36.7672531588279 | etot = -26.5357893608523 +232000 ekin = 6.07851417086582 | erot = 3.92614169635025 | epot = -36.6287349588706 | etot = -26.6240790916545 +233000 ekin = 5.86578448983374 | erot = 3.89415959164517 | epot = -36.465034335415 | etot = -26.7050902539361 +234000 ekin = 5.66525736866247 | erot = 3.89419060194184 | epot = -36.3317105619283 | etot = -26.772262591324 +235000 ekin = 5.45947253618382 | erot = 3.51915643493605 | epot = -36.1877403763664 | etot = -27.2091114052465 +236000 ekin = 5.23839596197748 | erot = 3.35080370425763 | epot = -36.0601413821509 | etot = -27.4709417159157 +237000 ekin = 5.11015038693027 | erot = 3.41418634041097 | epot = -35.9797234474552 | etot = -27.455386720114 +238000 ekin = 5.07705507560246 | erot = 3.55422258848944 | epot = -35.9558941013165 | etot = -27.3246164372246 +239000 ekin = 5.11036683512567 | erot = 3.60903830571379 | epot = -35.9686036709486 | etot = -27.2491985301092 +240000 ekin = 5.05273101840451 | erot = 3.85355249273515 | epot = -36.0380166955248 | etot = -27.1317331843852 +241000 ekin = 5.09369536459292 | erot = 3.6433800043733 | epot = -36.1343234897539 | etot = -27.3972481207877 +242000 ekin = 5.26488817621227 | erot = 4.01055195692897 | epot = -36.2412063129141 | etot = -26.9657661797729 +243000 ekin = 5.23195261672929 | erot = 4.46546566729833 | epot = -36.345605429643 | etot = -26.6481871456153 +244000 ekin = 5.22638739434401 | erot = 4.31088904489896 | epot = -36.4415840114135 | etot = -26.9043075721705 +245000 ekin = 5.44853137039486 | erot = 4.17607977278288 | epot = -36.5182986507189 | etot = -26.8936875075411 +246000 ekin = 5.51456970399734 | erot = 3.7459544203853 | epot = -36.5760003166761 | etot = -27.3154761922935 +247000 ekin = 5.60809096899872 | erot = 4.15307717654149 | epot = -36.6102851986096 | etot = -26.8491170530694 +248000 ekin = 5.44607700345041 | erot = 4.00137483235449 | epot = -36.6173189081378 | etot = -27.1698670723329 +249000 ekin = 5.39824066997391 | erot = 4.00527284085302 | epot = -36.6178595818604 | etot = -27.2143460710335 +250000 ekin = 5.40591864200621 | erot = 3.83152692098389 | epot = -36.5913298844141 | etot = -27.3538843214239 +251000 ekin = 5.42515843147756 | erot = 3.74120297831872 | epot = -36.5372880481644 | etot = -27.3709266383681 +252000 ekin = 5.4712575658911 | erot = 3.93923600749343 | epot = -36.4718103145524 | etot = -27.0613167411679 +253000 ekin = 5.45280164405796 | erot = 4.07788577485834 | epot = -36.3971958399354 | etot = -26.8665084210191 +254000 ekin = 5.351360104931 | erot = 4.05065697891534 | epot = -36.3208515747331 | etot = -26.9188344908867 +255000 ekin = 5.26929844479126 | erot = 3.99546469631013 | epot = -36.2503502909171 | etot = -26.9855871498158 +256000 ekin = 5.28023678974981 | erot = 4.22040986008114 | epot = -36.1946445254556 | etot = -26.6939978756247 +257000 ekin = 5.06048081748237 | erot = 4.23177072887926 | epot = -36.1310700373981 | etot = -26.8388184910365 +258000 ekin = 5.04266904507291 | erot = 4.32321520327971 | epot = -36.0647093578756 | etot = -26.6988251095229 +259000 ekin = 4.83091830266356 | erot = 4.34656742782584 | epot = -36.0089991272069 | etot = -26.8315133967175 +260000 ekin = 4.836699911676 | erot = 4.25709648660297 | epot = -35.96970369746 | etot = -26.875907299181 +261000 ekin = 4.77396719262991 | erot = 4.0929221497623 | epot = -35.9054139064718 | etot = -27.0385245640796 +262000 ekin = 4.6660127085841 | erot = 3.73102576614632 | epot = -35.8157479345105 | etot = -27.4187094597801 +263000 ekin = 4.58027061960237 | erot = 3.74679758350867 | epot = -35.7631254737833 | etot = -27.4360572706722 +264000 ekin = 4.65921569864907 | erot = 3.90501973343979 | epot = -35.7356757776858 | etot = -27.1714403455969 +265000 ekin = 4.67586149937357 | erot = 3.94654925905527 | epot = -35.7049387943769 | etot = -27.0825280359481 +266000 ekin = 4.69584694538616 | erot = 3.98055672084523 | epot = -35.6673176149281 | etot = -26.9909139486967 +267000 ekin = 4.78499421533014 | erot = 4.0364816915833 | epot = -35.6392507408913 | etot = -26.8177748339778 +268000 ekin = 4.84316914009132 | erot = 3.9986077800244 | epot = -35.6448334716871 | etot = -26.8030565515714 +269000 ekin = 4.90837806472402 | erot = 4.04652570535906 | epot = -35.6496420701673 | etot = -26.6947383000842 +270000 ekin = 4.78579400655356 | erot = 4.34179455226934 | epot = -35.6115561484025 | etot = -26.4839675895796 +271000 ekin = 4.85153732395834 | erot = 3.76641259729514 | epot = -35.613775306659 | etot = -26.9958253854055 +272000 ekin = 4.97803664593813 | erot = 4.19853764559888 | epot = -35.66422567808 | etot = -26.487651386543 +273000 ekin = 4.99431287425886 | erot = 4.16775756950246 | epot = -35.7125500141237 | etot = -26.5504795703624 +274000 ekin = 5.02755533075327 | erot = 4.06015777810426 | epot = -35.7335253506941 | etot = -26.6458122418365 +275000 ekin = 4.96372481963275 | erot = 4.27522667590852 | epot = -35.7375976828865 | etot = -26.4986461873452 +276000 ekin = 5.07934127118678 | erot = 4.03884457577036 | epot = -35.7684807851686 | etot = -26.6502949382115 +277000 ekin = 5.11065676525152 | erot = 3.89593355388357 | epot = -35.8299825238668 | etot = -26.8233922047317 +278000 ekin = 5.14434493464948 | erot = 4.10431801630069 | epot = -35.9156424264978 | etot = -26.6669794755476 +279000 ekin = 5.13854043459747 | erot = 3.33687958464002 | epot = -35.9567280939811 | etot = -27.4813080747437 +280000 ekin = 5.13698711985543 | erot = 3.1321095347802 | epot = -35.9663254349012 | etot = -27.6972287802656 +281000 ekin = 5.12014323326354 | erot = 3.01072130069868 | epot = -35.9687821467586 | etot = -27.8379176127964 +282000 ekin = 5.0748729819616 | erot = 2.78222371236629 | epot = -35.9666224009213 | etot = -28.1095257065934 +283000 ekin = 4.93728532174382 | erot = 2.51682526487889 | epot = -36.0092096947433 | etot = -28.5550991081205 +284000 ekin = 5.10799487537326 | erot = 2.34406164243711 | epot = -36.0766867016223 | etot = -28.6246301838119 +285000 ekin = 5.21438921802967 | erot = 2.42355410917311 | epot = -36.1686025783611 | etot = -28.5306592511584 +286000 ekin = 5.22674428893558 | erot = 2.43127546535952 | epot = -36.2811716154217 | etot = -28.6231518611266 +287000 ekin = 5.42842235635899 | erot = 2.80110266939532 | epot = -36.3926299688269 | etot = -28.1631049430726 +288000 ekin = 5.53841609379804 | erot = 3.04198571498546 | epot = -36.5118610231694 | etot = -27.9314592143859 +289000 ekin = 5.3467040301105 | erot = 3.09938875481675 | epot = -36.6304827875393 | etot = -28.184390002612 +290000 ekin = 5.34231674745426 | erot = 3.31160144161375 | epot = -36.7456392368754 | etot = -28.0917210478074 +291000 ekin = 5.36188526202177 | erot = 3.45917476353394 | epot = -36.8302537236161 | etot = -28.0091936980603 +292000 ekin = 5.47780509141152 | erot = 3.77906726321804 | epot = -36.8842491471654 | etot = -27.6273767925359 +293000 ekin = 5.28302000096844 | erot = 3.57818629599035 | epot = -36.8949841799423 | etot = -28.0337778829835 +294000 ekin = 5.30853543438815 | erot = 3.56263204697584 | epot = -36.8825736697856 | etot = -28.0114061884216 +295000 ekin = 5.20536069491162 | erot = 3.77206495855666 | epot = -36.8703913967998 | etot = -27.8929657433315 +296000 ekin = 5.16948391824595 | erot = 3.64242202500107 | epot = -36.8524591521914 | etot = -28.0405532089444 +297000 ekin = 5.14948698293416 | erot = 3.5630007131842 | epot = -36.8077681088433 | etot = -28.095280412725 +298000 ekin = 5.07831718808015 | erot = 3.56647326916591 | epot = -36.7441951556035 | etot = -28.0994046983574 +299000 ekin = 5.07638833142119 | erot = 3.33911289208736 | epot = -36.7050879472261 | etot = -28.2895867237176 +300000 ekin = 5.03413727775465 | erot = 3.74853034027346 | epot = -36.6636621891821 | etot = -27.880994571154 +301000 ekin = 4.97235848835827 | erot = 3.32835758650059 | epot = -36.6711630757898 | etot = -28.370447000931 +302000 ekin = 5.0096895871007 | erot = 3.04854259478463 | epot = -36.7093256921458 | etot = -28.6510935102605 +303000 ekin = 5.12929110471125 | erot = 3.0802372254872 | epot = -36.7951841728067 | etot = -28.5856558426083 +304000 ekin = 5.16690416140484 | erot = 3.34049274708998 | epot = -36.9126194047401 | etot = -28.4052224962453 +305000 ekin = 5.23349789631504 | erot = 3.46551744359714 | epot = -37.0448370009165 | etot = -28.3458216610043 +306000 ekin = 5.2886097452738 | erot = 3.56105103024495 | epot = -37.1811985422466 | etot = -28.3315377667279 +307000 ekin = 5.40125295123197 | erot = 3.87520415097948 | epot = -37.30553234416 | etot = -28.0290752419485 +308000 ekin = 5.46740727789042 | erot = 3.91865002312583 | epot = -37.389277815527 | etot = -28.0032205145107 +309000 ekin = 5.43990046762824 | erot = 4.00265425349909 | epot = -37.4336308324254 | etot = -27.991076111298 +310000 ekin = 5.38744019614249 | erot = 3.91760045067581 | epot = -37.4766997166659 | etot = -28.1716590698476 +311000 ekin = 5.54869794564873 | erot = 3.97913763348747 | epot = -37.5380640420298 | etot = -28.0102284628936 +312000 ekin = 5.71519006739875 | erot = 4.09263126769848 | epot = -37.5745318459452 | etot = -27.766710510848 +313000 ekin = 5.60331607661102 | erot = 3.83543196463859 | epot = -37.6101139619702 | etot = -28.1713659207206 +314000 ekin = 5.5180041708143 | erot = 3.7494474523439 | epot = -37.6279066647949 | etot = -28.3604550416367 +315000 ekin = 5.47833005901007 | erot = 4.08581993263796 | epot = -37.6406124353411 | etot = -28.0764624436931 +316000 ekin = 5.33860837296308 | erot = 4.51116644302033 | epot = -37.6217312448187 | etot = -27.7719564288353 +317000 ekin = 5.23941916557626 | erot = 4.78689518832633 | epot = -37.5731600528525 | etot = -27.5468456989499 +318000 ekin = 5.11187775633088 | erot = 4.8295881268003 | epot = -37.5155006216098 | etot = -27.5740347384786 +319000 ekin = 5.22954347525669 | erot = 4.49457407004892 | epot = -37.4371163833055 | etot = -27.7129988379999 +320000 ekin = 5.30878948863373 | erot = 4.92186054084621 | epot = -37.3586788029377 | etot = -27.1280287734577 +321000 ekin = 5.25051542685368 | erot = 4.81963950413293 | epot = -37.3122945279909 | etot = -27.2421395970043 +322000 ekin = 5.07574443571119 | erot = 4.74007360204251 | epot = -37.2420599117422 | etot = -27.4262418739885 +323000 ekin = 5.0265325350937 | erot = 4.66604787555056 | epot = -37.1620424354779 | etot = -27.4694620248336 +324000 ekin = 5.12999279273048 | erot = 4.55456244400843 | epot = -37.1081993843435 | etot = -27.4236441476046 +325000 ekin = 5.01484863365259 | erot = 5.03270116093541 | epot = -37.0549970668844 | etot = -27.0074472722964 +326000 ekin = 5.15105125743363 | erot = 4.77726330645675 | epot = -37.0062804471437 | etot = -27.0779658832534 +327000 ekin = 5.17373663939357 | erot = 4.75720955177068 | epot = -36.9735735310225 | etot = -27.0426273398583 +328000 ekin = 5.3265809986392 | erot = 4.45847251670634 | epot = -36.9463177254326 | etot = -27.1612642100871 +329000 ekin = 5.28491385975229 | erot = 4.23650020870599 | epot = -36.9151642788529 | etot = -27.3937502103946 +330000 ekin = 5.12552135481235 | erot = 4.79027984581653 | epot = -36.8863179466158 | etot = -26.9705167459869 +331000 ekin = 5.12103290586643 | erot = 5.03778117543898 | epot = -36.841363047454 | etot = -26.6825489661486 +332000 ekin = 5.06929714597605 | erot = 4.90820597157557 | epot = -36.7488012231946 | etot = -26.771298105643 +333000 ekin = 4.96505468499555 | erot = 5.01335794632778 | epot = -36.6271163009911 | etot = -26.6487036696678 +334000 ekin = 4.99343125906659 | erot = 5.01439694959199 | epot = -36.5036049758887 | etot = -26.4957767672301 +335000 ekin = 4.90069371729875 | erot = 4.54385275511657 | epot = -36.3777599646381 | etot = -26.9332134922228 +336000 ekin = 5.07863725672875 | erot = 4.69305135725135 | epot = -36.2629152842756 | etot = -26.4912266702956 +337000 ekin = 4.94799955754133 | erot = 4.52583833193069 | epot = -36.1612360033462 | etot = -26.6873981138742 +338000 ekin = 4.85224868200284 | erot = 4.50041298245555 | epot = -36.0752991866383 | etot = -26.7226375221799 +339000 ekin = 4.72144640536423 | erot = 4.54752039051223 | epot = -35.9970632546972 | etot = -26.7280964588208 +340000 ekin = 4.80943098922164 | erot = 4.34708343509498 | epot = -35.9687361528352 | etot = -26.8122217285186 +341000 ekin = 4.70361214653931 | erot = 4.47793300498463 | epot = -35.9999322617905 | etot = -26.8183871102666 +342000 ekin = 4.76064761481744 | erot = 4.66605256976241 | epot = -36.0433784122729 | etot = -26.616678227693 +343000 ekin = 4.67728032528768 | erot = 4.6610083917642 | epot = -35.9211632159824 | etot = -26.5828744989305 +344000 ekin = 4.96339724601181 | erot = 4.93823124551168 | epot = -36.2212250614817 | etot = -26.3195965699582 +345000 ekin = 4.92216540601158 | erot = 5.10460165774345 | epot = -36.3841924486034 | etot = -26.3574253848484 +346000 ekin = 4.99792813974856 | erot = 4.77882820289903 | epot = -36.4406602112533 | etot = -26.6639038686057 +347000 ekin = 4.97738387739107 | erot = 4.57238123569529 | epot = -36.4353446283208 | etot = -26.8855795152344 +348000 ekin = 4.92451917191307 | erot = 4.32330547944774 | epot = -36.3741726686486 | etot = -27.1263480172878 +349000 ekin = 4.7901834448853 | erot = 4.64955099606445 | epot = -36.2232051796221 | etot = -26.7834707386723 +350000 ekin = 4.74997485376102 | erot = 4.41441619333004 | epot = -36.0086530481284 | etot = -26.8442620010373 +351000 ekin = 4.65861306362097 | erot = 4.54712008187945 | epot = -35.7312651155867 | etot = -26.5255319700863 +352000 ekin = 4.64876538273139 | erot = 4.76138349321515 | epot = -35.4506369361125 | etot = -26.0404880601659 +353000 ekin = 4.59253342080998 | erot = 4.29456686626234 | epot = -35.1553683981332 | etot = -26.2682681110609 +354000 ekin = 4.53810163149175 | erot = 4.43945254667827 | epot = -34.9111484982539 | etot = -25.9335943200839 +355000 ekin = 4.47391617267565 | erot = 4.20275229581248 | epot = -34.7382448152827 | etot = -26.0615763467945 +356000 ekin = 4.33084740359816 | erot = 4.16589789857799 | epot = -34.6459462576645 | etot = -26.1492009554884 +357000 ekin = 4.27639689643504 | erot = 4.49834201135675 | epot = -34.6234093478584 | etot = -25.8486704400666 +358000 ekin = 4.37058163127524 | erot = 4.6282751781028 | epot = -34.6601229270853 | etot = -25.6612661177073 +359000 ekin = 4.33282658147824 | erot = 4.35852771696217 | epot = -34.7355034140381 | etot = -26.0441491155977 +360000 ekin = 4.23025745994598 | erot = 3.7369218729668 | epot = -34.827271441646 | etot = -26.8600921087332 +361000 ekin = 4.32772510308485 | erot = 3.40799158120903 | epot = -34.9260321184264 | etot = -27.1903154341325 +362000 ekin = 4.4377220758705 | erot = 3.92824256651614 | epot = -35.0362517129441 | etot = -26.6702870705575 +363000 ekin = 4.60059512711655 | erot = 3.78527820800773 | epot = -35.149230388508 | etot = -26.7633570533837 +364000 ekin = 4.67620778921741 | erot = 3.65656363116 | epot = -35.2108467629341 | etot = -26.8780753425567 +365000 ekin = 4.68744796027325 | erot = 3.48647035761111 | epot = -35.257929142539 | etot = -27.0840108246547 +366000 ekin = 4.6317169465738 | erot = 3.80732263161735 | epot = -35.3317328424945 | etot = -26.8926932643033 +367000 ekin = 4.58794520776095 | erot = 4.31664541166351 | epot = -35.4114076873989 | etot = -26.5068170679744 +368000 ekin = 4.53697760644319 | erot = 4.37812449310847 | epot = -35.4654560531487 | etot = -26.550353953597 +369000 ekin = 4.50593348762442 | erot = 4.09682529638616 | epot = -35.5029044754857 | etot = -26.9001456914751 +370000 ekin = 4.51011536275109 | erot = 4.41695795738163 | epot = -35.5220659543716 | etot = -26.5949926342389 +371000 ekin = 4.5304986013542 | erot = 4.68112317412985 | epot = -35.5213297387008 | etot = -26.3097079632167 +372000 ekin = 4.42660066351873 | erot = 4.7814861185934 | epot = -35.5227844835438 | etot = -26.3146977014317 +373000 ekin = 4.28146792836394 | erot = 4.87997662616399 | epot = -35.4825501780567 | etot = -26.3211056235288 +374000 ekin = 4.13287464156696 | erot = 4.84001159820223 | epot = -35.452301102515 | etot = -26.4794148627458 +375000 ekin = 4.12545451947128 | erot = 4.81807433824656 | epot = -35.4637375699464 | etot = -26.5202087122286 +376000 ekin = 3.87506271806601 | erot = 5.35141111797735 | epot = -35.4720072259955 | etot = -26.2455333899521 +377000 ekin = 3.79770565908006 | erot = 5.28013401771271 | epot = -35.5177354201972 | etot = -26.4398957434045 +378000 ekin = 3.64048261255644 | erot = 5.4207242379617 | epot = -35.580823638477 | etot = -26.5196167879589 +379000 ekin = 3.5238611157663 | erot = 5.9756700460675 | epot = -35.6532146067628 | etot = -26.153683444929 +380000 ekin = 3.32387900413165 | erot = 6.59135162244908 | epot = -35.7551331169146 | etot = -25.8399024903339 +381000 ekin = 3.31695717077427 | erot = 6.10983514346606 | epot = -35.8815158952865 | etot = -26.4547235810462 +382000 ekin = 3.19546651526091 | erot = 6.36489840257035 | epot = -35.9926058393694 | etot = -26.4322409215381 +383000 ekin = 3.2436816976457 | erot = 6.33114976953688 | epot = -36.0664601033041 | etot = -26.4916286361216 +384000 ekin = 3.20726412806376 | erot = 6.19392941274209 | epot = -36.1325810920204 | etot = -26.7313875512146 +385000 ekin = 3.23885859839745 | erot = 6.31552666314741 | epot = -36.1503271354807 | etot = -26.5959418739358 +386000 ekin = 3.1687441170802 | erot = 5.94413881699916 | epot = -36.1310192334962 | etot = -27.0181362994169 +387000 ekin = 3.15499705249205 | erot = 5.48308596050856 | epot = -36.0714221491833 | etot = -27.4333391361827 +388000 ekin = 3.24907989403005 | erot = 5.58200944567837 | epot = -35.9925882356968 | etot = -27.1614988959884 +389000 ekin = 3.39871525437692 | erot = 5.14342534967113 | epot = -35.926273930772 | etot = -27.384133326724 +390000 ekin = 3.53157771561143 | erot = 5.06601106990858 | epot = -35.9089837935163 | etot = -27.3113950079963 +391000 ekin = 3.6460216873691 | erot = 4.8866150487515 | epot = -35.8854822304094 | etot = -27.3528454942888 +392000 ekin = 3.79325143536293 | erot = 5.07292816992976 | epot = -35.852420754602 | etot = -26.9862411493093 +393000 ekin = 3.89148460233043 | erot = 5.02930522203654 | epot = -35.7951222586314 | etot = -26.8743324342644 +394000 ekin = 3.96458882833113 | erot = 4.47630346760482 | epot = -35.7247928997475 | etot = -27.2839006038116 +395000 ekin = 4.03856036181243 | erot = 4.53784941780784 | epot = -35.6586367417744 | etot = -27.0822269621541 +396000 ekin = 3.9968364670664 | erot = 4.49727898211243 | epot = -35.5718421340363 | etot = -27.0777266848575 +397000 ekin = 4.03872005304064 | erot = 4.03153022392497 | epot = -35.5101946272745 | etot = -27.4399443503089 +398000 ekin = 4.01516330519928 | erot = 4.23226303701212 | epot = -35.4578715559687 | etot = -27.2104452137573 +399000 ekin = 4.0192261656521 | erot = 3.71642260618994 | epot = -35.3548490578809 | etot = -27.6192002860389 +400000 ekin = 4.17225085372021 | erot = 4.04093039429581 | epot = -35.2265510847564 | etot = -27.0133698367403 +401000 ekin = 4.15314996432513 | erot = 3.6480496120942 | epot = -35.0943512868028 | etot = -27.2931517103835 +402000 ekin = 4.20245298417931 | erot = 3.70137380667405 | epot = -34.9745627237165 | etot = -27.0707359328631 +403000 ekin = 4.3413245622893 | erot = 3.62891618665746 | epot = -34.8718657472305 | etot = -26.9016249982838 +404000 ekin = 4.42465890243314 | erot = 3.38938035287092 | epot = -34.7967250831433 | etot = -26.9826858278392 +405000 ekin = 4.6066304195345 | erot = 3.44054758174428 | epot = -34.7925257887169 | etot = -26.7453477874381 +406000 ekin = 4.73346375173105 | erot = 3.27915256113149 | epot = -34.8343083282585 | etot = -26.8216920153959 +407000 ekin = 4.82559135473407 | erot = 3.35253133282278 | epot = -34.90590665538 | etot = -26.7277839678232 +408000 ekin = 4.89298564336973 | erot = 3.47339817729168 | epot = -34.9848536782097 | etot = -26.6184698575483 +409000 ekin = 4.94069048180864 | erot = 3.76649967413614 | epot = -35.0728065521188 | etot = -26.365616396174 +410000 ekin = 5.08376278297818 | erot = 3.48855890171057 | epot = -35.1876079350125 | etot = -26.6152862503238 +411000 ekin = 5.10492342399052 | erot = 3.39152717909368 | epot = -35.2939784996996 | etot = -26.7975278966154 +412000 ekin = 5.21115921489285 | erot = 3.62435455589207 | epot = -35.3853247581666 | etot = -26.5498109873817 +413000 ekin = 5.25687541732564 | erot = 3.76308251202552 | epot = -35.4593584594676 | etot = -26.4394005301164 +414000 ekin = 5.13248472496979 | erot = 3.31025282824712 | epot = -35.5393093363075 | etot = -27.0965717830906 +415000 ekin = 5.09217261574502 | erot = 3.59401320391344 | epot = -35.605161792403 | etot = -26.9189759727445 +416000 ekin = 5.04807348985189 | erot = 3.48392073248403 | epot = -35.6748296719208 | etot = -27.1428354495849 +417000 ekin = 4.99138526936695 | erot = 3.46255923404111 | epot = -35.7531502554479 | etot = -27.2992057520398 +418000 ekin = 5.08999508315071 | erot = 3.44390708246907 | epot = -35.8333696081099 | etot = -27.2994674424901 +419000 ekin = 5.21842750435904 | erot = 3.38325168590942 | epot = -35.8593643490788 | etot = -27.2576851588103 +420000 ekin = 5.28947719533084 | erot = 3.50797044377639 | epot = -35.8848039905135 | etot = -27.0873563514062 +421000 ekin = 5.35268927232105 | erot = 3.36603650801218 | epot = -35.8749221051677 | etot = -27.1561963248345 +422000 ekin = 5.23695191026783 | erot = 3.53841920706918 | epot = -35.889640869454 | etot = -27.114269752117 +423000 ekin = 5.09577504756719 | erot = 3.67923583037255 | epot = -35.9137595336544 | etot = -27.1387486557147 +424000 ekin = 5.01335188112952 | erot = 3.70110718137053 | epot = -35.9185617531992 | etot = -27.2041026906992 +425000 ekin = 5.05206155589202 | erot = 3.57652002072466 | epot = -35.9081181462494 | etot = -27.2795365696328 +426000 ekin = 4.96532396129122 | erot = 3.38938274590579 | epot = -35.8769982527928 | etot = -27.5222915455958 +427000 ekin = 4.77195218714222 | erot = 3.50252627514243 | epot = -35.7935414010633 | etot = -27.5190629387787 +428000 ekin = 4.81068646615363 | erot = 3.51825958765464 | epot = -35.6664317412184 | etot = -27.3374856874101 +429000 ekin = 4.73870321335416 | erot = 3.84986931063865 | epot = -35.4873764559103 | etot = -26.8988039319175 +430000 ekin = 4.602137148251 | erot = 3.45284870606445 | epot = -35.3073410925575 | etot = -27.2523552382421 +431000 ekin = 4.57358006593881 | erot = 3.25422348182542 | epot = -35.136759491896 | etot = -27.3089559441318 +432000 ekin = 4.50724003680402 | erot = 3.29998192315333 | epot = -35.029042571088 | etot = -27.2218206111307 +433000 ekin = 4.3086049570317 | erot = 3.42741416873377 | epot = -34.9513402987258 | etot = -27.2153211729603 +434000 ekin = 4.18610269286836 | erot = 3.55059973000638 | epot = -34.9144648758598 | etot = -27.1777624529851 +435000 ekin = 4.12003359590284 | erot = 3.78033374370934 | epot = -34.8780591099563 | etot = -26.9776917703441 +436000 ekin = 3.97313974106134 | erot = 4.05117020636249 | epot = -34.8427841720092 | etot = -26.8184742245853 +437000 ekin = 3.88596008320786 | erot = 4.32902730055979 | epot = -34.8121331683379 | etot = -26.5971457845702 +438000 ekin = 4.03003221046435 | erot = 4.35508047283409 | epot = -34.7917492531094 | etot = -26.4066365698109 +439000 ekin = 4.04655148511162 | erot = 4.17322604141029 | epot = -34.7786348227556 | etot = -26.5588572962337 +440000 ekin = 4.02801522674504 | erot = 4.13470601724881 | epot = -34.7839930854156 | etot = -26.6212718414218 +441000 ekin = 3.94078147941953 | erot = 4.22144190117307 | epot = -34.8185771480927 | etot = -26.6563537675001 +442000 ekin = 3.97730990695675 | erot = 4.24233406975324 | epot = -34.8718962191135 | etot = -26.6522522424035 +443000 ekin = 3.98508138243256 | erot = 4.16122580291799 | epot = -34.9266782585662 | etot = -26.7803710732156 +444000 ekin = 4.00042709081923 | erot = 4.50741850480102 | epot = -34.9630696153487 | etot = -26.4552240197285 +445000 ekin = 4.02620459576038 | erot = 4.64580325301018 | epot = -34.9893039643637 | etot = -26.3172961155932 +446000 ekin = 4.0145460872058 | erot = 4.89747165518641 | epot = -34.9969089036749 | etot = -26.0848911612827 +447000 ekin = 3.96342694873324 | erot = 4.85867800390665 | epot = -34.9830933662455 | etot = -26.1609884136056 +448000 ekin = 3.74592315828131 | erot = 5.1757843335798 | epot = -34.9638816619608 | etot = -26.0421741700997 +449000 ekin = 3.73316291077384 | erot = 5.18498661281975 | epot = -34.9280438941249 | etot = -26.0098943705313 +450000 ekin = 3.85313039093449 | erot = 4.86926583888879 | epot = -34.8716969798347 | etot = -26.1493007500114 +451000 ekin = 4.06359280531127 | erot = 4.99817049859075 | epot = -34.8377147695099 | etot = -25.7759514656079 +452000 ekin = 4.12215980217286 | erot = 4.58488292412149 | epot = -34.8398353293665 | etot = -26.1327926030721 +453000 ekin = 4.16332842884541 | erot = 4.32671008371143 | epot = -34.8570499988887 | etot = -26.3670114863319 +454000 ekin = 4.11754892618409 | erot = 4.47415692336229 | epot = -34.8913194738514 | etot = -26.299613624305 +455000 ekin = 4.22185774995348 | erot = 4.65517828169311 | epot = -34.9334347985054 | etot = -26.0563987668588 +456000 ekin = 4.30177202276143 | erot = 4.77747798616556 | epot = -35.0188770940117 | etot = -25.9396270850847 +457000 ekin = 4.26451460758689 | erot = 4.69009499467528 | epot = -35.1021143238348 | etot = -26.1475047215727 +458000 ekin = 4.31289289804763 | erot = 4.48148846421258 | epot = -35.1135359976466 | etot = -26.3191546353864 +459000 ekin = 4.40924309472714 | erot = 4.70052929057868 | epot = -35.3709113999309 | etot = -26.2611390146251 +460000 ekin = 4.47691183250296 | erot = 4.50574141189019 | epot = -35.566195356935 | etot = -26.5835421125418 +461000 ekin = 4.43873436995011 | erot = 4.99077626253916 | epot = -35.6310455171599 | etot = -26.2015348846706 +462000 ekin = 4.38932525316365 | erot = 4.94989100042644 | epot = -35.7174404682254 | etot = -26.3782242146353 +463000 ekin = 4.36115268480796 | erot = 5.66229263913986 | epot = -35.782873692384 | etot = -25.7594283684361 +464000 ekin = 4.32411863133124 | erot = 5.21874712372938 | epot = -35.8318174183589 | etot = -26.2889516632982 +465000 ekin = 4.25283049437862 | erot = 4.8931192840781 | epot = -35.8307748329833 | etot = -26.6848250545266 +466000 ekin = 3.97961054012235 | erot = 4.30523919521523 | epot = -35.8019205162808 | etot = -27.5170707809433 +467000 ekin = 3.96957942645156 | erot = 4.02414635207124 | epot = -35.7935881476342 | etot = -27.7998623691114 +468000 ekin = 3.81067149059143 | erot = 3.9131157389001 | epot = -35.819204604463 | etot = -28.0954173749715 +469000 ekin = 3.82956653035967 | erot = 3.76358708523009 | epot = -35.8554657317441 | etot = -28.2623121161543 +470000 ekin = 3.84315155223098 | erot = 3.46319185355978 | epot = -35.9283028420653 | etot = -28.6219594362746 +471000 ekin = 3.8418988592029 | erot = 3.51787257644846 | epot = -36.0370536568195 | etot = -28.6772822211681 +472000 ekin = 3.86861114122384 | erot = 3.36458500068064 | epot = -36.1368322989854 | etot = -28.9036361570809 +473000 ekin = 3.73700168734246 | erot = 3.58329228877727 | epot = -36.2233655143222 | etot = -28.9030715382025 +474000 ekin = 3.82928273613545 | erot = 3.70070391401538 | epot = -36.2919855352844 | etot = -28.7619988851335 +475000 ekin = 3.89544030960044 | erot = 3.76401640046801 | epot = -36.3684307389009 | etot = -28.7089740288324 +476000 ekin = 4.0893276711336 | erot = 3.70907901754989 | epot = -36.4684310716314 | etot = -28.6700243829479 +477000 ekin = 4.15334136664104 | erot = 3.70899967496297 | epot = -36.5311600367348 | etot = -28.6688189951308 +478000 ekin = 4.07512882728816 | erot = 3.80913887771415 | epot = -36.5715417700048 | etot = -28.6872740650025 +479000 ekin = 3.96184225144677 | erot = 3.6758426322944 | epot = -36.6049454628525 | etot = -28.9672605791113 +480000 ekin = 3.86072911979603 | erot = 3.85211085064388 | epot = -36.610629225252 | etot = -28.8977892548121 +481000 ekin = 3.78563823255496 | erot = 4.024314099233 | epot = -36.6044682584304 | etot = -28.7945159266424 +482000 ekin = 3.81986353724786 | erot = 3.94457553240304 | epot = -36.5556242495873 | etot = -28.7911851799364 +483000 ekin = 3.91937069687011 | erot = 3.97985471481356 | epot = -36.4953515335744 | etot = -28.5961261218907 +484000 ekin = 3.90565472316292 | erot = 3.68508276016196 | epot = -36.426514232721 | etot = -28.8357767493961 +485000 ekin = 3.97067640669154 | erot = 3.52818833629947 | epot = -36.3385351029693 | etot = -28.8396703599783 +486000 ekin = 4.08924338068675 | erot = 3.45150371793067 | epot = -36.2407040808296 | etot = -28.6999569822122 +487000 ekin = 4.07761729530311 | erot = 3.69577064304002 | epot = -36.1174543397078 | etot = -28.3440664013647 +488000 ekin = 3.98120330041688 | erot = 4.01179749212345 | epot = -35.9662140009127 | etot = -27.9732132083724 +489000 ekin = 3.94304108511324 | erot = 4.09948585344502 | epot = -35.8365811443688 | etot = -27.7940542058105 +490000 ekin = 3.98200750178142 | erot = 4.19330655565614 | epot = -35.7436522395709 | etot = -27.5683381821333 +491000 ekin = 4.0445360131927 | erot = 4.06864604679586 | epot = -35.6813038605064 | etot = -27.5681218005179 +492000 ekin = 4.10478194610759 | erot = 4.27931273272407 | epot = -35.6201850620984 | etot = -27.2360903832667 +493000 ekin = 4.14218811078688 | erot = 4.30328516243005 | epot = -35.5529321721737 | etot = -27.1074588989568 +494000 ekin = 4.15483197917442 | erot = 4.22087230768742 | epot = -35.5007035923716 | etot = -27.1249993055097 +495000 ekin = 4.26671892357353 | erot = 4.2174513730416 | epot = -35.4450128389817 | etot = -26.9608425423665 +496000 ekin = 4.42373869014864 | erot = 3.65535322096919 | epot = -35.3933064942846 | etot = -27.3142145831668 +497000 ekin = 4.57363309591074 | erot = 3.63766344362461 | epot = -35.3630685420969 | etot = -27.1517720025615 +498000 ekin = 4.7241733979429 | erot = 3.40665904233571 | epot = -35.3570714026405 | etot = -27.2262389623619 +499000 ekin = 4.76806375994884 | erot = 3.58204839805338 | epot = -35.3646341268605 | etot = -27.0145219688582 +500000 ekin = 4.86803273232494 | erot = 3.40069391727077 | epot = -35.4199817543288 | etot = -27.1512551047331 +501000 ekin = 4.96743307602633 | erot = 3.46724128896382 | epot = -35.4970649677138 | etot = -27.0623906027237 +502000 ekin = 4.91929166862602 | erot = 3.57165212036747 | epot = -35.5889625489531 | etot = -27.0980187599596 +503000 ekin = 4.90703913138654 | erot = 3.86458875313982 | epot = -35.6771862828243 | etot = -26.9055583982979 +504000 ekin = 5.13705335061953 | erot = 3.53695462968337 | epot = -35.7347477259475 | etot = -27.0607397456447 +505000 ekin = 5.23249143944192 | erot = 3.46343104093346 | epot = -35.7820571844978 | etot = -27.0861347041225 +506000 ekin = 5.11675278315682 | erot = 3.72067186509955 | epot = -35.8198968197669 | etot = -26.9824721715105 +507000 ekin = 5.18993901387439 | erot = 4.1521508584772 | epot = -35.8269271672407 | etot = -26.4848372948891 +508000 ekin = 4.98597878226577 | erot = 4.11598571894018 | epot = -35.7826195676297 | etot = -26.6806550664237 +509000 ekin = 4.89412425677653 | erot = 4.30807642739921 | epot = -35.6890852058576 | etot = -26.4868845216819 +510000 ekin = 4.89504815268988 | erot = 4.4601383758423 | epot = -35.589321566643 | etot = -26.2341350381108 +511000 ekin = 4.85835750083372 | erot = 4.41721118692769 | epot = -35.4748886415738 | etot = -26.1993199538124 +512000 ekin = 4.85632567301955 | erot = 4.5850146787013 | epot = -35.3170557845391 | etot = -25.8757154328183 +513000 ekin = 4.79088228903384 | erot = 4.41898249223044 | epot = -35.1398620511897 | etot = -25.9299972699254 +514000 ekin = 4.84082723167301 | erot = 4.10048582144458 | epot = -34.9528940279417 | etot = -26.0115809748241 +515000 ekin = 4.66396867258878 | erot = 3.70795325472635 | epot = -34.8081323279138 | etot = -26.4362104005987 +516000 ekin = 4.45203722260375 | erot = 3.7424161749216 | epot = -34.7399422586779 | etot = -26.5454888611526 +517000 ekin = 4.39320763550285 | erot = 3.61293763489201 | epot = -34.7115969229747 | etot = -26.7054516525798 +518000 ekin = 4.33516267423081 | erot = 3.46685163663661 | epot = -34.720559171622 | etot = -26.9185448607546 +519000 ekin = 4.32678001120794 | erot = 3.83331308599435 | epot = -34.7543932584756 | etot = -26.5943001612733 +520000 ekin = 4.16017569753271 | erot = 3.9944210337637 | epot = -34.7797387277814 | etot = -26.625141996485 +521000 ekin = 4.01091284601559 | erot = 4.71227661622668 | epot = -34.8119764016186 | etot = -26.0887869393764 +522000 ekin = 3.92555868149862 | erot = 4.67306017627902 | epot = -34.8638412525405 | etot = -26.2652223947629 +523000 ekin = 4.10629342994171 | erot = 4.23690821219818 | epot = -34.9392637364657 | etot = -26.5960620943258 +524000 ekin = 4.1696440613856 | erot = 4.51539305326675 | epot = -35.0302476439302 | etot = -26.3452105292779 +525000 ekin = 4.14574067413424 | erot = 4.59255192964534 | epot = -35.1665459803978 | etot = -26.4282533766182 +526000 ekin = 4.29635804775357 | erot = 5.38181203699227 | epot = -35.3702076593234 | etot = -25.6920375745776 +527000 ekin = 4.43341423246316 | erot = 5.4208701656537 | epot = -35.5881352754175 | etot = -25.7338508773006 +528000 ekin = 4.65221997264034 | erot = 5.64432261927448 | epot = -35.7907306535607 | etot = -25.4941880616459 +529000 ekin = 4.75833001518884 | erot = 6.22279494556851 | epot = -35.9649272181715 | etot = -24.9838022574141 +530000 ekin = 4.85254900576381 | erot = 6.26630645812944 | epot = -36.1175112827236 | etot = -24.9986558188304 +531000 ekin = 4.88314038497963 | erot = 6.22256761998181 | epot = -36.2218727030893 | etot = -25.1161646981279 +532000 ekin = 4.89429192132453 | erot = 6.19376619305378 | epot = -36.2791850407377 | etot = -25.1911269263594 +533000 ekin = 4.98074956905508 | erot = 6.71246035574299 | epot = -36.2873072492243 | etot = -24.5940973244262 +534000 ekin = 5.05914514163858 | erot = 6.72049132345737 | epot = -36.2541186702092 | etot = -24.4744822051133 +535000 ekin = 4.98307281629278 | erot = 6.60876507020557 | epot = -36.1722591997822 | etot = -24.5804213132839 +536000 ekin = 4.92092214615514 | erot = 6.71824597922614 | epot = -36.0492643890662 | etot = -24.4100962636849 +537000 ekin = 4.73594122849326 | erot = 6.46069540815287 | epot = -35.9116294607657 | etot = -24.7149928241196 +538000 ekin = 4.79280389212897 | erot = 6.10794151385135 | epot = -35.7423046160132 | etot = -24.8415592100329 +539000 ekin = 4.77579753855637 | erot = 5.9721718852028 | epot = -35.533600981652 | etot = -24.7856315578928 +540000 ekin = 4.59343353220661 | erot = 6.02882315943306 | epot = -35.2969540919923 | etot = -24.6746974003527 +541000 ekin = 4.56261508857308 | erot = 5.60884609986364 | epot = -35.0742414984787 | etot = -24.9027803100419 +542000 ekin = 4.42304079078362 | erot = 5.24180126466464 | epot = -34.8728664426876 | etot = -25.2080243872393 +543000 ekin = 4.31458565966317 | erot = 5.30648118805705 | epot = -34.6809264080033 | etot = -25.0598595602831 +544000 ekin = 4.16990383767329 | erot = 5.09480741715239 | epot = -34.5077033118773 | etot = -25.2429920570516 +545000 ekin = 4.0350640414587 | erot = 4.95913193735204 | epot = -34.3738505570895 | etot = -25.3796545782788 +546000 ekin = 4.05283758597051 | erot = 4.62357416672448 | epot = -34.2732549004478 | etot = -25.5968431477528 +547000 ekin = 3.91892476341122 | erot = 4.42471065792707 | epot = -34.1888485564157 | etot = -25.8452131350775 +548000 ekin = 3.85923648383067 | erot = 4.18493881932566 | epot = -34.1251823218199 | etot = -26.0810070186636 +549000 ekin = 3.8927709556134 | erot = 4.20183962759803 | epot = -34.0968256559691 | etot = -26.0022150727577 +550000 ekin = 3.88489313663799 | erot = 4.06987350840239 | epot = -34.0834989925537 | etot = -26.1287323475133 +551000 ekin = 3.87639970039868 | erot = 4.25043058335745 | epot = -34.0931086790782 | etot = -25.966278395322 +552000 ekin = 3.88627319211786 | erot = 4.00102033547709 | epot = -34.1638602914377 | etot = -26.2765667638428 +553000 ekin = 4.05569156373879 | erot = 3.56403629580222 | epot = -34.247483486424 | etot = -26.627755626883 +554000 ekin = 4.2562683800156 | erot = 3.70804766862547 | epot = -34.2954308218039 | etot = -26.3311147731628 +555000 ekin = 4.2648740703529 | erot = 3.78496110408358 | epot = -34.3412268896543 | etot = -26.2913917152178 +556000 ekin = 4.24622902964984 | erot = 4.0345482038853 | epot = -34.3344093396379 | etot = -26.0536321061027 +557000 ekin = 4.07319669837868 | erot = 3.86372668854368 | epot = -34.2640157691761 | etot = -26.3270923822537 +558000 ekin = 3.99489306447001 | erot = 3.82027814531877 | epot = -34.1455461859517 | etot = -26.3303749761629 +559000 ekin = 4.00179663426026 | erot = 3.82651776959122 | epot = -33.9924674804774 | etot = -26.1641530766259 +560000 ekin = 3.90938418270038 | erot = 3.49539199637374 | epot = -33.8018928207122 | etot = -26.3971166416381 +561000 ekin = 3.70375196060242 | erot = 3.38165869548244 | epot = -33.6157331642902 | etot = -26.5303225082053 +562000 ekin = 3.64392595608208 | erot = 3.67997084627168 | epot = -33.4612560312997 | etot = -26.1373592289459 +563000 ekin = 3.59769761679666 | erot = 3.74125845764501 | epot = -33.3480734777506 | etot = -26.0091174033089 +564000 ekin = 3.5872532535469 | erot = 3.35524020938125 | epot = -33.2675171968359 | etot = -26.3250237339077 +565000 ekin = 3.63835964444035 | erot = 3.77402574563864 | epot = -33.2409015523647 | etot = -25.8285161622857 +566000 ekin = 3.64384501808487 | erot = 3.7751512348732 | epot = -33.2503593116355 | etot = -25.8313630586774 +567000 ekin = 3.6321441767138 | erot = 3.8685448978813 | epot = -33.2603190278778 | etot = -25.7596299532827 +568000 ekin = 3.76759211618971 | erot = 3.97321014856349 | epot = -33.2947231384392 | etot = -25.553920873686 +569000 ekin = 3.75607920629668 | erot = 3.9189350411434 | epot = -33.3766443391882 | etot = -25.7016300917481 +570000 ekin = 3.88570178164772 | erot = 3.87013370061556 | epot = -33.4676246266775 | etot = -25.7117891444142 +571000 ekin = 3.91109063039641 | erot = 4.3887336637963 | epot = -33.5301619269295 | etot = -25.2303376327368 +572000 ekin = 3.91357367536979 | erot = 4.54669425634091 | epot = -33.5613071721028 | etot = -25.1010392403921 +573000 ekin = 4.00256460245984 | erot = 4.69928602914621 | epot = -33.5479654090577 | etot = -24.8461147774517 +574000 ekin = 4.04557469411533 | erot = 4.85104808888571 | epot = -33.4823141367214 | etot = -24.5856913537203 +575000 ekin = 4.0199044833131 | erot = 4.48360936846638 | epot = -33.4090682352886 | etot = -24.9055543835092 +576000 ekin = 3.80770420634942 | erot = 4.40902984739946 | epot = -33.3559765416152 | etot = -25.1392424878663 +577000 ekin = 3.6517677072366 | erot = 4.69770290650927 | epot = -33.3414847753623 | etot = -24.9920141616164 +578000 ekin = 3.65416507269722 | erot = 5.09984939028998 | epot = -33.3628873386869 | etot = -24.6088728756997 +579000 ekin = 3.65457514215454 | erot = 4.83085466504592 | epot = -33.4229058723711 | etot = -24.9374760651706 +580000 ekin = 3.61022362260481 | erot = 5.21507039569769 | epot = -33.5257015423975 | etot = -24.700407524095 +581000 ekin = 3.49491427592295 | erot = 5.80898315058308 | epot = -33.6374701054959 | etot = -24.3335726789899 +582000 ekin = 3.45150652331289 | erot = 5.2079729472947 | epot = -33.7413132898281 | etot = -25.0818338192205 +583000 ekin = 3.43883253778232 | erot = 4.99240818298342 | epot = -33.7992206024429 | etot = -25.3679798816772 +584000 ekin = 3.41950743994087 | erot = 5.30429667829858 | epot = -33.8273198616881 | etot = -25.1035157434487 +585000 ekin = 3.52988736379348 | erot = 5.26888625710225 | epot = -33.8562169326849 | etot = -25.0574433117891 +586000 ekin = 3.54522421505718 | erot = 5.15182886320371 | epot = -33.8748034063863 | etot = -25.1777503281254 +587000 ekin = 3.64975640444384 | erot = 4.43116878399003 | epot = -33.8790223191813 | etot = -25.7980971307475 +588000 ekin = 3.85787406303082 | erot = 4.33848995606314 | epot = -33.9012642894904 | etot = -25.7049002703965 +589000 ekin = 3.9487150884209 | erot = 4.36958758855423 | epot = -33.9512157067315 | etot = -25.6329130297563 +590000 ekin = 4.04576150007675 | erot = 4.34777620153069 | epot = -33.9849374243128 | etot = -25.5913997227054 +591000 ekin = 4.13483818439914 | erot = 4.28475308123698 | epot = -33.9975372243776 | etot = -25.5779459587414 +592000 ekin = 4.2556680414864 | erot = 4.00241438742696 | epot = -33.990517302247 | etot = -25.7324348733336 +593000 ekin = 4.26695504286551 | erot = 3.75133860519216 | epot = -33.9824243028376 | etot = -25.9641306547799 +594000 ekin = 4.24513038558056 | erot = 3.88826331815755 | epot = -33.9597952629293 | etot = -25.8264015591912 +595000 ekin = 4.33307108334646 | erot = 3.92609577318174 | epot = -33.9197199407777 | etot = -25.6605530842495 +596000 ekin = 4.23611726585149 | erot = 3.89070717461491 | epot = -33.8740124837561 | etot = -25.7471880432897 +597000 ekin = 4.40233879096614 | erot = 3.9973813082447 | epot = -33.8902431987866 | etot = -25.4905230995758 +598000 ekin = 4.23795477390351 | erot = 4.04526003588007 | epot = -33.9155939268417 | etot = -25.6323791170582 +599000 ekin = 4.13745802989045 | erot = 3.88641709707911 | epot = -33.9296772436184 | etot = -25.9058021166489 +600000 ekin = 4.21239990479469 | erot = 3.82373814742802 | epot = -33.9651236246 | etot = -25.9289855723773 +601000 ekin = 4.3196997334027 | erot = 3.98399943561167 | epot = -34.0172721411615 | etot = -25.7135729721471 +602000 ekin = 4.27803621196727 | erot = 4.02063732656524 | epot = -34.100698422985 | etot = -25.8020248844525 +603000 ekin = 4.31016670434268 | erot = 4.06109056998715 | epot = -34.2290225355021 | etot = -25.8577652611723 +604000 ekin = 4.35436231281196 | erot = 4.27081433433549 | epot = -34.3693989473758 | etot = -25.7442223002283 +605000 ekin = 4.29263786573731 | erot = 4.35816455015996 | epot = -34.5293522620234 | etot = -25.8785498461262 +606000 ekin = 4.23493766333436 | erot = 4.45889694601822 | epot = -34.6959569640143 | etot = -26.0021223546617 +607000 ekin = 4.21589668454932 | erot = 4.35851580050772 | epot = -34.8643734064673 | etot = -26.2899609214103 +608000 ekin = 4.31617609118378 | erot = 4.3711843404177 | epot = -35.0106665625392 | etot = -26.3233061309377 +609000 ekin = 4.40054829762945 | erot = 4.09556922746408 | epot = -35.1090427558591 | etot = -26.6129252307656 +610000 ekin = 4.3836017973497 | erot = 4.43080811091093 | epot = -35.1590130940816 | etot = -26.344603185821 +611000 ekin = 4.30911071721019 | erot = 4.66858603342393 | epot = -35.1997741362033 | etot = -26.2220773855692 +612000 ekin = 4.38115044344101 | erot = 4.62952065066664 | epot = -35.2189008927601 | etot = -26.2082297986524 +613000 ekin = 4.49640333428488 | erot = 4.73033949191661 | epot = -35.2311946320133 | etot = -26.0044518058118 +614000 ekin = 4.42698019674918 | erot = 4.54387450238904 | epot = -35.227024565465 | etot = -26.2561698663268 +615000 ekin = 4.36293882049166 | erot = 4.65167437175536 | epot = -35.250009814436 | etot = -26.235396622189 +616000 ekin = 4.25552094369167 | erot = 3.9677335799062 | epot = -35.262646565401 | etot = -27.0393920418031 +617000 ekin = 4.02844203107201 | erot = 3.93306028038377 | epot = -35.3085438772361 | etot = -27.3470415657803 +618000 ekin = 3.91410624199631 | erot = 3.99915504239052 | epot = -35.3773572154985 | etot = -27.4640959311117 +619000 ekin = 3.92944334041051 | erot = 3.65858234543171 | epot = -35.4549579850513 | etot = -27.8669322992091 +620000 ekin = 3.94632769198491 | erot = 4.05357915876533 | epot = -35.5452298743848 | etot = -27.5453230236346 +621000 ekin = 4.00876452457166 | erot = 4.1855795236138 | epot = -35.6568787558288 | etot = -27.4625347076433 +622000 ekin = 3.97770547832637 | erot = 4.20428409244743 | epot = -35.7853832130653 | etot = -27.6033936422915 +623000 ekin = 3.8762340917962 | erot = 4.44200976918091 | epot = -35.9345595163545 | etot = -27.6163156553774 +624000 ekin = 3.81461749379632 | erot = 4.73413928443226 | epot = -36.0610458736423 | etot = -27.5122890954137 +625000 ekin = 3.8970241751503 | erot = 4.51967995490342 | epot = -36.1593702506674 | etot = -27.7426661206137 +626000 ekin = 4.05285181951198 | erot = 5.1220971455114 | epot = -36.2373709478026 | etot = -27.0624219827792 +627000 ekin = 4.06919694856985 | erot = 5.16853241383701 | epot = -36.2459696084315 | etot = -27.0082402460246 +628000 ekin = 3.97574634490127 | erot = 5.15377915037519 | epot = -36.1860007276685 | etot = -27.0564752323921 +629000 ekin = 3.97847076093846 | erot = 4.98743417354896 | epot = -36.0841602963358 | etot = -27.1182553618484 +630000 ekin = 3.82117049554739 | erot = 4.72915936447924 | epot = -35.9627884752438 | etot = -27.4124586152171 +631000 ekin = 3.86461141431221 | erot = 4.86154549634944 | epot = -35.8061457051957 | etot = -27.079988794534 +632000 ekin = 3.74664734149851 | erot = 4.54810894057643 | epot = -35.6214135997296 | etot = -27.3266573176547 +633000 ekin = 3.70561564688244 | erot = 3.84492477779421 | epot = -35.4366028892501 | etot = -27.8860624645735 +634000 ekin = 3.59215409071661 | erot = 3.93871515972471 | epot = -35.2896538627899 | etot = -27.7587846123486 +635000 ekin = 3.50545587494383 | erot = 4.06717110382211 | epot = -35.1730596180146 | etot = -27.6004326392486 +636000 ekin = 3.3309454150286 | erot = 4.07821458070327 | epot = -35.1077038533349 | etot = -27.6985438576031 +637000 ekin = 3.14505217998963 | erot = 4.05756077132584 | epot = -35.1055524080615 | etot = -27.902939456746 +638000 ekin = 3.09050584392239 | erot = 4.40258652090821 | epot = -35.1570633539889 | etot = -27.6639709891583 +639000 ekin = 3.0768733321709 | erot = 4.16491810908563 | epot = -35.2467836386719 | etot = -28.0049921974154 +640000 ekin = 3.00973730805073 | erot = 4.2692418133335 | epot = -35.3354522376085 | etot = -28.0564731162243 +641000 ekin = 2.94445196408833 | erot = 4.64391413205119 | epot = -35.4644644387967 | etot = -27.8760983426572 +642000 ekin = 2.98442414954633 | erot = 4.9974755612433 | epot = -35.6290057034216 | etot = -27.647105992632 +643000 ekin = 3.2055646953209 | erot = 4.8025531791329 | epot = -35.7795885297939 | etot = -27.7714706553401 +644000 ekin = 3.2748821402377 | erot = 4.64957731616621 | epot = -35.9161733239261 | etot = -27.9917138675222 +645000 ekin = 3.41323831995007 | erot = 4.71321420527612 | epot = -36.0213663956164 | etot = -27.8949138703902 +646000 ekin = 3.56963422518167 | erot = 4.46391006184254 | epot = -36.0597764612018 | etot = -28.0262321741776 +647000 ekin = 3.65146108953765 | erot = 4.34882885781933 | epot = -36.05397385258 | etot = -28.053683905223 +648000 ekin = 3.80589253043839 | erot = 4.22505125234649 | epot = -35.9957895068647 | etot = -27.9648457240799 +649000 ekin = 4.01844415748841 | erot = 4.19109412255817 | epot = -35.9180061331759 | etot = -27.7084678531293 +650000 ekin = 4.03810277748572 | erot = 3.86362623058913 | epot = -35.8260490160444 | etot = -27.9243200079695 +651000 ekin = 4.14203944570719 | erot = 3.56888807374706 | epot = -35.7087423281397 | etot = -27.9978148086855 +652000 ekin = 4.23250261214715 | erot = 3.18710224409382 | epot = -35.6367851174034 | etot = -28.2171802611624 +653000 ekin = 4.36352642926009 | erot = 3.20148998566011 | epot = -35.6464209942557 | etot = -28.0814045793355 +654000 ekin = 4.5279203243997 | erot = 3.02237039454743 | epot = -35.6995719521313 | etot = -28.1492812331841 +655000 ekin = 4.60546960877517 | erot = 2.96007185178719 | epot = -35.8223013228812 | etot = -28.2567598623188 +656000 ekin = 4.78956137676064 | erot = 3.38896158834621 | epot = -35.9826527468557 | etot = -27.8041297817489 +657000 ekin = 4.78481247088243 | erot = 3.67040934516473 | epot = -36.1522101931049 | etot = -27.6969883770578 +658000 ekin = 4.68735602442224 | erot = 4.10635530609359 | epot = -36.3122539915072 | etot = -27.5185426609914 +659000 ekin = 4.79643464434907 | erot = 4.3109166795532 | epot = -36.419822200132 | etot = -27.3124708762297 +660000 ekin = 4.65613606555515 | erot = 4.00182169137307 | epot = -36.5017357753405 | etot = -27.8437780184123 +661000 ekin = 4.53939481189422 | erot = 4.39327864100633 | epot = -36.5522379560179 | etot = -27.6195645031173 +662000 ekin = 4.62075189021993 | erot = 4.64171304234686 | epot = -36.5458752748482 | etot = -27.2834103422814 +663000 ekin = 4.60627251324235 | erot = 4.44191382325803 | epot = -36.5358428119696 | etot = -27.4876564754693 +664000 ekin = 4.53224877457463 | erot = 4.69535654970068 | epot = -36.5440045789042 | etot = -27.3163992546289 +665000 ekin = 4.33791904761007 | erot = 4.79511074251925 | epot = -36.5712979957099 | etot = -27.4382682055805 +666000 ekin = 4.01034004769843 | erot = 5.14475630277467 | epot = -36.6275167021873 | etot = -27.4724203517142 +667000 ekin = 3.92791037721622 | erot = 5.11805894759237 | epot = -36.702269731521 | etot = -27.6563004067124 +668000 ekin = 3.69207242860568 | erot = 4.95115852091685 | epot = -36.7748284431555 | etot = -28.1315974936329 +669000 ekin = 3.52850414694839 | erot = 5.30513713121047 | epot = -36.8468924103841 | etot = -28.0132511322252 +670000 ekin = 3.43685158392413 | erot = 5.67353767341476 | epot = -36.8571678878591 | etot = -27.7467786305202 +671000 ekin = 3.37237891900207 | erot = 4.81383151363256 | epot = -36.7898772614734 | etot = -28.6036668288388 +672000 ekin = 3.4214286448957 | erot = 4.47410705082151 | epot = -36.6509805759937 | etot = -28.7554448802765 +673000 ekin = 3.47620696197726 | erot = 4.53468812753541 | epot = -36.4695914666411 | etot = -28.4586963771284 +674000 ekin = 3.34015467342477 | erot = 4.56003540036704 | epot = -36.2728042740009 | etot = -28.3726142002091 +675000 ekin = 3.26558121431926 | erot = 4.75716318196978 | epot = -36.0812448824919 | etot = -28.0585004862029 +676000 ekin = 3.30557173090095 | erot = 4.66626180335478 | epot = -35.8858133485377 | etot = -27.9139798142819 +677000 ekin = 3.38252137148669 | erot = 4.6897922284426 | epot = -35.7238379181691 | etot = -27.6515243182398 +678000 ekin = 3.33430766992633 | erot = 4.45636421682294 | epot = -35.5898515746333 | etot = -27.799179687884 +679000 ekin = 3.26716522041019 | erot = 4.13643141690213 | epot = -35.528216056043 | etot = -28.1246194187307 +680000 ekin = 3.22330491222221 | erot = 4.11355311991397 | epot = -35.5522418172928 | etot = -28.2153837851566 +681000 ekin = 3.27654998707768 | erot = 4.40088508884104 | epot = -35.6343431031197 | etot = -27.956908027201 +682000 ekin = 3.38403402082966 | erot = 4.64957783602955 | epot = -35.7255960652577 | etot = -27.6919842083985 +683000 ekin = 3.58392532059449 | erot = 4.15499488835506 | epot = -35.8541956283831 | etot = -28.1152754194335 +684000 ekin = 3.63284008875691 | erot = 4.14497212696397 | epot = -36.0448350473496 | etot = -28.2670228316288 +685000 ekin = 3.75538152185656 | erot = 3.95609692494439 | epot = -36.2462524041832 | etot = -28.5347739573822 +686000 ekin = 3.91883145536709 | erot = 3.95298902028767 | epot = -36.4771155861902 | etot = -28.6052951105355 +687000 ekin = 4.05299881159141 | erot = 4.06027810523496 | epot = -36.7169526369127 | etot = -28.6036757200863 +688000 ekin = 4.13599667613283 | erot = 4.1033148925446 | epot = -36.9524101670391 | etot = -28.7130985983616 +689000 ekin = 4.25987754434121 | erot = 4.14481492316592 | epot = -37.19007759108 | etot = -28.7853851235729 +690000 ekin = 4.43074027682468 | erot = 4.04380513304424 | epot = -37.3931354089483 | etot = -28.9185899990794 +691000 ekin = 4.53821721573662 | erot = 3.80503345899004 | epot = -37.5576014163155 | etot = -29.2143507415889 +692000 ekin = 4.6415004277931 | erot = 3.59872997928144 | epot = -37.6895260553275 | etot = -29.449295648253 +693000 ekin = 4.69075885893 | erot = 3.47578918601706 | epot = -37.8114874122422 | etot = -29.6449393672951 +694000 ekin = 4.73822518662626 | erot = 3.8426375014852 | epot = -37.9027003996531 | etot = -29.3218377115416 +695000 ekin = 4.75494194627987 | erot = 3.78113333862433 | epot = -37.9681336831655 | etot = -29.4320583982613 +696000 ekin = 4.69786608199271 | erot = 3.785268211759 | epot = -38.0084908313003 | etot = -29.5253565375486 +697000 ekin = 4.69854328160514 | erot = 3.62432955932676 | epot = -38.0258612384502 | etot = -29.7029883975183 +698000 ekin = 4.71023285872909 | erot = 3.64111389234157 | epot = -38.030154734076 | etot = -29.6788079830054 +699000 ekin = 4.56773244343976 | erot = 3.71983710702499 | epot = -38.0529467082193 | etot = -29.7653771577546 +700000 ekin = 4.43155866208691 | erot = 3.53355461960284 | epot = -38.0685834921134 | etot = -30.1034702104236 +701000 ekin = 4.47548631411736 | erot = 3.38963138436219 | epot = -38.0500116139815 | etot = -30.184893915502 +702000 ekin = 4.46550513016984 | erot = 3.66852889097277 | epot = -38.0164512923402 | etot = -29.8824172711975 +703000 ekin = 4.38742906998813 | erot = 3.97599599383721 | epot = -37.9817705180946 | etot = -29.6183454542693 +704000 ekin = 4.41020682713676 | erot = 3.83147838533281 | epot = -37.9674346241365 | etot = -29.725749411667 +705000 ekin = 4.39308990786441 | erot = 3.75664217186778 | epot = -37.9282520396871 | etot = -29.7785199599549 +706000 ekin = 4.43040906703156 | erot = 4.12756254176888 | epot = -37.8939279543826 | etot = -29.3359563455822 +707000 ekin = 4.51700671633646 | erot = 3.77573523129449 | epot = -37.8444471024437 | etot = -29.5517051548127 +708000 ekin = 4.49065124304534 | erot = 3.88552877104003 | epot = -37.7744800646504 | etot = -29.3983000505651 +709000 ekin = 4.41855498291445 | erot = 3.53582586052311 | epot = -37.6656825257611 | etot = -29.7113016823236 +710000 ekin = 4.40535258977283 | erot = 3.3964950268898 | epot = -37.5466939944653 | etot = -29.7448463778027 +711000 ekin = 4.32709544005249 | erot = 3.54995473848094 | epot = -37.3866324258479 | etot = -29.5095822473145 +712000 ekin = 4.40620309390877 | erot = 3.71557442538528 | epot = -37.1793914331048 | etot = -29.0576139138107 +713000 ekin = 4.39226105260192 | erot = 3.64956114520319 | epot = -36.9592491146157 | etot = -28.9174269168105 +714000 ekin = 4.39459047651044 | erot = 3.58799428596579 | epot = -36.784410906283 | etot = -28.8018261438068 +715000 ekin = 4.41458674942589 | erot = 4.01850565037392 | epot = -36.5924446920393 | etot = -28.1593522922395 +716000 ekin = 4.33665938530708 | erot = 3.50452219695686 | epot = -36.4143425377368 | etot = -28.5731609554728 +717000 ekin = 4.18088462864047 | erot = 3.21190204008997 | epot = -36.2481677379303 | etot = -28.8553810691999 +718000 ekin = 4.03231025467833 | erot = 2.91104295996759 | epot = -36.1402693367142 | etot = -29.1969161220683 +719000 ekin = 3.97260579411823 | erot = 3.29783620298646 | epot = -36.0849771003503 | etot = -28.8145351032456 +720000 ekin = 3.82567789821304 | erot = 3.46218504309262 | epot = -36.1068353452665 | etot = -28.8189724039609 +721000 ekin = 3.83433718059043 | erot = 4.0308403694784 | epot = -36.186895804643 | etot = -28.3217182545742 +722000 ekin = 3.71300872765614 | erot = 3.84736896155716 | epot = -36.2838656104836 | etot = -28.7234879212703 +723000 ekin = 3.74703466957627 | erot = 3.71040850656838 | epot = -36.3812410760549 | etot = -28.9237978999102 +724000 ekin = 3.75607081603381 | erot = 4.0281353287461 | epot = -36.4992818358977 | etot = -28.7150756911178 +725000 ekin = 3.77808990085843 | erot = 4.20966764087112 | epot = -36.6263500488379 | etot = -28.6385925071083 +726000 ekin = 3.99703012102758 | erot = 3.67945861038329 | epot = -36.7651398392481 | etot = -29.0886511078373 +727000 ekin = 4.01741049095323 | erot = 3.72684228835757 | epot = -36.8887239674892 | etot = -29.1444711881784 +728000 ekin = 4.05655244457443 | erot = 3.64411335656443 | epot = -36.9831032192824 | etot = -29.2824374181435 +729000 ekin = 4.15914112670643 | erot = 3.22368867517317 | epot = -37.0758214193941 | etot = -29.6929916175145 +730000 ekin = 4.27496625989451 | erot = 3.03434396509882 | epot = -37.1060663359391 | etot = -29.7967561109457 +731000 ekin = 4.35621946146852 | erot = 3.31453862248439 | epot = -37.0811379025033 | etot = -29.4103798185504 +732000 ekin = 4.31460322853995 | erot = 3.19560214587384 | epot = -37.0358028654706 | etot = -29.5255974910568 +733000 ekin = 4.22952267957096 | erot = 3.20037871938027 | epot = -36.9673423522076 | etot = -29.5374409532564 +734000 ekin = 4.24709820971321 | erot = 3.10598269123747 | epot = -36.8800091287789 | etot = -29.5269282278282 +735000 ekin = 4.1498116292607 | erot = 3.12549638567499 | epot = -36.7838119752137 | etot = -29.508503960278 +736000 ekin = 4.20814181481995 | erot = 2.91522500178923 | epot = -36.7063833852254 | etot = -29.5830165686162 +737000 ekin = 4.01828120268363 | erot = 2.4049581257871 | epot = -36.6589611248556 | etot = -30.2357217963849 +738000 ekin = 4.0109403602871 | erot = 2.68632566149121 | epot = -36.6548343802831 | etot = -29.9575683585048 +739000 ekin = 4.14661584174285 | erot = 2.59506078530653 | epot = -36.6780631105762 | etot = -29.9363864835269 +740000 ekin = 4.08413039711058 | erot = 2.5736582399383 | epot = -36.7021237291572 | etot = -30.0443350921083 +741000 ekin = 4.10845660619335 | erot = 2.78416335535289 | epot = -36.7754492326734 | etot = -29.8828292711272 +742000 ekin = 4.09068760907316 | erot = 3.09866824560678 | epot = -36.8187451874514 | etot = -29.6293893327714 +743000 ekin = 3.96610963094549 | erot = 3.04878673776488 | epot = -36.8535622197271 | etot = -29.8386658510168 +744000 ekin = 3.97087885402889 | erot = 3.04950786237749 | epot = -36.8512621314665 | etot = -29.8308754150601 +745000 ekin = 3.78295099566549 | erot = 3.09154774657218 | epot = -36.8410165021283 | etot = -29.9665177598907 +746000 ekin = 3.88442560568566 | erot = 3.15773579416856 | epot = -36.8645704531052 | etot = -29.822409053251 +747000 ekin = 3.94794600572262 | erot = 3.04363515896638 | epot = -36.9228275975809 | etot = -29.9312464328919 +748000 ekin = 3.94186404778415 | erot = 3.24130800398446 | epot = -37.0438118682001 | etot = -29.8606398164315 +749000 ekin = 3.93262026571698 | erot = 3.71710044171245 | epot = -37.2109632789996 | etot = -29.5612425715701 +750000 ekin = 3.82713052636537 | erot = 4.02486049381798 | epot = -37.3854716207176 | etot = -29.5334806005343 +751000 ekin = 4.02336237200016 | erot = 4.23099342037398 | epot = -37.5518597142044 | etot = -29.2975039218302 +752000 ekin = 4.06152925021086 | erot = 3.76231639564706 | epot = -37.6809132611631 | etot = -29.8570676153051 +753000 ekin = 4.07859449791209 | erot = 3.97018598947917 | epot = -37.7593004103711 | etot = -29.7105199229799 +754000 ekin = 4.26771269586489 | erot = 4.64006960442447 | epot = -37.8141557249927 | etot = -28.9063734247033 +755000 ekin = 4.26666906965385 | erot = 4.77784474773988 | epot = -37.8576299963118 | etot = -28.813116178918 +756000 ekin = 4.29131147009744 | erot = 5.38525988164288 | epot = -37.8917845570813 | etot = -28.215213205341 +757000 ekin = 4.35562563894762 | erot = 5.14819699923428 | epot = -37.8935376948419 | etot = -28.38971505666 +758000 ekin = 4.22616249375219 | erot = 5.19713356473893 | epot = -37.8901713134434 | etot = -28.4668752549522 +759000 ekin = 4.24184449957189 | erot = 5.16496183591595 | epot = -37.8881235068914 | etot = -28.4813171714036 +760000 ekin = 4.23424644958513 | erot = 5.47628298706173 | epot = -37.9000330984186 | etot = -28.1895036617718 +761000 ekin = 4.26448749341646 | erot = 5.45907771030601 | epot = -37.9055730645776 | etot = -28.1820078608551 +762000 ekin = 4.22061932798822 | erot = 5.0436907431348 | epot = -37.9108772679059 | etot = -28.6465671967828 +763000 ekin = 4.09989014592177 | erot = 5.10778066514927 | epot = -37.9045250455563 | etot = -28.6968542344852 +764000 ekin = 4.18374834614789 | erot = 5.46818179899542 | epot = -37.8676566747124 | etot = -28.2157265295691 +765000 ekin = 4.08761418374907 | erot = 5.80858388049076 | epot = -37.8033181876414 | etot = -27.9071201234015 +766000 ekin = 4.03999541680448 | erot = 5.48136006660825 | epot = -37.7411893537014 | etot = -28.2198338702887 +767000 ekin = 4.01701285460389 | erot = 5.31665044278878 | epot = -37.6438611160225 | etot = -28.3101978186298 +768000 ekin = 3.97951625205955 | erot = 5.25792422549902 | epot = -37.5214426737365 | etot = -28.284002196178 +769000 ekin = 3.9904400552571 | erot = 5.21175341266104 | epot = -37.3810973556032 | etot = -28.178903887685 +770000 ekin = 3.99199742512011 | erot = 5.21810902470215 | epot = -37.1986211065215 | etot = -27.9885146566993 +771000 ekin = 3.82567851870023 | erot = 4.95130845103881 | epot = -36.9906650314344 | etot = -28.2136780616954 +772000 ekin = 3.72123202682095 | erot = 4.74084322348095 | epot = -36.744551321368 | etot = -28.2824760710661 +773000 ekin = 3.61186619870346 | erot = 4.4876416941515 | epot = -36.4404296878967 | etot = -28.3409217950418 +774000 ekin = 3.53238563321205 | erot = 4.08515606418301 | epot = -36.143048292969 | etot = -28.5255065955739 +775000 ekin = 3.61960121968344 | erot = 4.03007080844248 | epot = -35.8636424209005 | etot = -28.2139703927746 +776000 ekin = 3.50131397859649 | erot = 3.82783005287515 | epot = -35.5938202085502 | etot = -28.2646761770785 +777000 ekin = 3.40867202048171 | erot = 3.85221546935577 | epot = -35.4006619567299 | etot = -28.1397744668925 +778000 ekin = 3.4583803102866 | erot = 3.51853820068406 | epot = -35.2979750992065 | etot = -28.3210565882358 +779000 ekin = 3.42307480041793 | erot = 3.59321040457274 | epot = -35.2809430031739 | etot = -28.2646577981832 +780000 ekin = 3.42440692402583 | erot = 3.60521054559663 | epot = -35.3411249792456 | etot = -28.3115075096232 +781000 ekin = 3.46934151467013 | erot = 3.84731508491239 | epot = -35.4518670976728 | etot = -28.1352104980902 +782000 ekin = 3.52710406680765 | erot = 4.28376670942223 | epot = -35.5950260565868 | etot = -27.7841552803569 +783000 ekin = 3.61729821660962 | erot = 4.75537078140965 | epot = -35.7562125383786 | etot = -27.3835435403593 +784000 ekin = 3.58366553598354 | erot = 4.11380123135017 | epot = -35.8708728516403 | etot = -28.1734060843065 +785000 ekin = 3.63226984987139 | erot = 4.14613629449623 | epot = -35.9549809353062 | etot = -28.1765747909386 +786000 ekin = 3.55353155352182 | erot = 3.96170523540249 | epot = -36.0104316125791 | etot = -28.4951948236547 +787000 ekin = 3.65679390509465 | erot = 4.13482060006107 | epot = -36.0644977241083 | etot = -28.2728832189526 +788000 ekin = 3.867576992853 | erot = 4.10779053552871 | epot = -36.0997261456394 | etot = -28.1243586172577 +789000 ekin = 3.93645468274948 | erot = 4.27766163431813 | epot = -36.1406694170032 | etot = -27.9265530999356 +790000 ekin = 3.99051031327522 | erot = 3.95340487785031 | epot = -36.2018617372684 | etot = -28.2579465461428 +791000 ekin = 4.10452718423531 | erot = 3.99235351847299 | epot = -36.2624115283464 | etot = -28.1655308256382 +792000 ekin = 4.33302884516796 | erot = 3.8304429162741 | epot = -36.3357012610719 | etot = -28.1722294996298 +793000 ekin = 4.59966330091371 | erot = 3.74212535974473 | epot = -36.4314410279298 | etot = -28.0896523672713 +794000 ekin = 4.70509453521945 | erot = 3.73254571552344 | epot = -36.5039677226904 | etot = -28.0663274719476 +795000 ekin = 4.82373501353496 | erot = 3.69936645898632 | epot = -36.5467302591184 | etot = -28.0236287865971 +796000 ekin = 5.02825099690213 | erot = 3.6584589522484 | epot = -36.5441938749352 | etot = -27.8574839257846 +797000 ekin = 4.98369350470429 | erot = 3.33483563015644 | epot = -36.5302539300584 | etot = -28.2117247951976 +798000 ekin = 5.04627515833427 | erot = 3.25184431558307 | epot = -36.5269098314583 | etot = -28.228790357541 +799000 ekin = 4.96165968599483 | erot = 3.39539196017168 | epot = -36.5580084896252 | etot = -28.2009568434587 +800000 ekin = 4.9608728952381 | erot = 3.5493203329157 | epot = -36.6052154994127 | etot = -28.0950222712589 +801000 ekin = 4.96148873220033 | erot = 3.39995120227754 | epot = -36.6619752973789 | etot = -28.300535362901 +802000 ekin = 4.86744715226313 | erot = 3.35338258088214 | epot = -36.694222464791 | etot = -28.4733927316457 +803000 ekin = 4.75056128639555 | erot = 3.25410486957635 | epot = -36.7045390401487 | etot = -28.6998728841768 +804000 ekin = 4.78109129200104 | erot = 3.07765972882934 | epot = -36.6985265194181 | etot = -28.8397754985877 +805000 ekin = 4.82892493818659 | erot = 3.27499533781792 | epot = -36.6737874267385 | etot = -28.5698671507339 +806000 ekin = 4.74542372520125 | erot = 3.18323237798567 | epot = -36.6406513076366 | etot = -28.7119952044497 +807000 ekin = 4.64766139288033 | erot = 3.38424960796029 | epot = -36.647673088396 | etot = -28.6157620875554 +808000 ekin = 4.457078358644 | erot = 3.35175675914238 | epot = -36.7022500935494 | etot = -28.893414975763 +809000 ekin = 4.3267088759155 | erot = 3.32046355515555 | epot = -36.7741824114205 | etot = -29.1270099803495 +810000 ekin = 4.19642960492136 | erot = 3.20396083815701 | epot = -36.8832195227731 | etot = -29.4828290796948 +811000 ekin = 4.18603442116986 | erot = 3.54097838794745 | epot = -37.0402774324891 | etot = -29.3132646233718 +812000 ekin = 4.33190991624128 | erot = 3.67977508149037 | epot = -37.2334955671968 | etot = -29.2218105694651 +813000 ekin = 4.46701990899902 | erot = 3.84749046887853 | epot = -37.477006312962 | etot = -29.1624959350845 +814000 ekin = 4.70593563863401 | erot = 4.02074050200779 | epot = -37.7739765579915 | etot = -29.0473004173497 +815000 ekin = 4.61635561952674 | erot = 4.30893882425501 | epot = -38.0622407069035 | etot = -29.1369462631217 +816000 ekin = 4.66419241223469 | erot = 4.4334841646702 | epot = -38.3533945439941 | etot = -29.2557179670892 +817000 ekin = 4.61492034782231 | erot = 4.85896836140468 | epot = -38.6054729848482 | etot = -29.1315842756212 +818000 ekin = 4.6936135555876 | erot = 4.57560992803624 | epot = -38.8141140205622 | etot = -29.5448905369383 +819000 ekin = 4.99561997491631 | erot = 4.59057590873874 | epot = -38.9861314653861 | etot = -29.399935581731 +820000 ekin = 5.14251771001315 | erot = 4.38257454602503 | epot = -39.111979352787 | etot = -29.5868870967488 +821000 ekin = 5.21211790511143 | erot = 3.76493639645341 | epot = -39.1791873910091 | etot = -30.2021330894442 +822000 ekin = 5.22763747343407 | erot = 3.81993934721836 | epot = -39.2257832500634 | etot = -30.178206429411 +823000 ekin = 5.20824824630262 | erot = 3.61818509207447 | epot = -39.2577442235127 | etot = -30.4313108851356 +824000 ekin = 5.29481176259064 | erot = 3.61607107182839 | epot = -39.2930045776051 | etot = -30.382121743186 +825000 ekin = 5.34590564278881 | erot = 3.47605801675253 | epot = -39.3020776711429 | etot = -30.4801140116015 +826000 ekin = 5.38005087585683 | erot = 3.56002985231115 | epot = -39.2878928900552 | etot = -30.3478121618872 +827000 ekin = 5.38251681844313 | erot = 3.31581026558491 | epot = -39.2838973283757 | etot = -30.5855702443476 +828000 ekin = 5.30162295798738 | erot = 2.79999506814259 | epot = -39.2990437954941 | etot = -31.1974257693642 +829000 ekin = 5.34935471298468 | erot = 2.63380753851503 | epot = -39.3079384502706 | etot = -31.3247761987709 +830000 ekin = 5.15642397228279 | erot = 2.78944963383064 | epot = -39.3294203636004 | etot = -31.383546757487 +831000 ekin = 5.04271329110575 | erot = 3.07984504895767 | epot = -39.3562191308943 | etot = -31.2336607908309 +832000 ekin = 5.04415123872944 | erot = 3.36917057661257 | epot = -39.3458026730645 | etot = -30.9324808577225 +833000 ekin = 4.97652700754312 | erot = 3.1101682681075 | epot = -39.3003589046715 | etot = -31.2136636290209 +834000 ekin = 4.66785324148465 | erot = 2.98799062968242 | epot = -39.2007615011675 | etot = -31.5449176300004 +835000 ekin = 4.41967948410668 | erot = 3.24754240638231 | epot = -39.0370935965111 | etot = -31.3698717060221 +836000 ekin = 4.19399501172609 | erot = 3.40709899396411 | epot = -38.8824429433975 | etot = -31.2813489377073 +837000 ekin = 4.05102708476564 | erot = 3.50403284169295 | epot = -38.729129846576 | etot = -31.1740699201174 +838000 ekin = 3.94991363719696 | erot = 3.82377156946746 | epot = -38.5557937558051 | etot = -30.7821085491406 +839000 ekin = 3.7432666531872 | erot = 3.97324655976193 | epot = -38.3643816043728 | etot = -30.6478683914237 +840000 ekin = 3.70351574528206 | erot = 3.51244886217305 | epot = -38.1559200259223 | etot = -30.9399554184672 +841000 ekin = 3.60547887438337 | erot = 3.69151206405111 | epot = -37.9552189953845 | etot = -30.65822805695 +842000 ekin = 3.38591284745953 | erot = 3.48115901302697 | epot = -37.764748291951 | etot = -30.8976764314645 +843000 ekin = 3.11807787995847 | erot = 3.24962582172167 | epot = -37.5931200484565 | etot = -31.2254163467764 +844000 ekin = 3.03125896851695 | erot = 3.10915311466782 | epot = -37.405355484813 | etot = -31.2649434016282 +845000 ekin = 2.84759324027358 | erot = 3.53115382226828 | epot = -37.2260086331774 | etot = -30.8472615706355 +846000 ekin = 2.83613069836887 | erot = 3.4149752298821 | epot = -37.0853206047919 | etot = -30.8342146765409 +847000 ekin = 2.82518542790846 | erot = 3.9264613760552 | epot = -36.974096592552 | etot = -30.2224497885884 +848000 ekin = 2.80356101967319 | erot = 3.75897131812122 | epot = -36.8749675315762 | etot = -30.3124351937818 +849000 ekin = 2.84159199816781 | erot = 3.65493979263187 | epot = -36.779890805585 | etot = -30.2833590147853 +850000 ekin = 2.91517374365713 | erot = 3.25543936029208 | epot = -36.7388454898329 | etot = -30.5682323858837 +851000 ekin = 3.08764953673658 | erot = 3.74455145978192 | epot = -36.7223642181885 | etot = -29.89016322167 +852000 ekin = 3.20356705871772 | erot = 3.86422941824802 | epot = -36.7413165099177 | etot = -29.6735200329519 +853000 ekin = 3.25796036952201 | erot = 4.25509323905638 | epot = -36.7658517979722 | etot = -29.2527981893938 +854000 ekin = 3.57244822927054 | erot = 4.18969744123878 | epot = -36.8021340521259 | etot = -29.0399883816166 +855000 ekin = 3.61706783412732 | erot = 4.16292249791896 | epot = -36.8626923862677 | etot = -29.0827020542214 +856000 ekin = 3.78538239755829 | erot = 4.1125355160369 | epot = -36.9244661414311 | etot = -29.0265482278359 +857000 ekin = 3.78178847655943 | erot = 4.13628071929874 | epot = -37.0292483027703 | etot = -29.1111791069121 +858000 ekin = 3.79767899411072 | erot = 4.25390024597238 | epot = -37.1883443366299 | etot = -29.1367650965468 +859000 ekin = 3.79646558910104 | erot = 4.39490149090002 | epot = -37.3423128301936 | etot = -29.1509457501926 +860000 ekin = 3.86711139340656 | erot = 4.91957560544927 | epot = -37.4915022932753 | etot = -28.7048152944195 +861000 ekin = 3.99177075241214 | erot = 4.92589410248027 | epot = -37.5868681074752 | etot = -28.6692032525828 +862000 ekin = 4.09777488770542 | erot = 4.85487231115203 | epot = -37.6175250863673 | etot = -28.6648778875099 +863000 ekin = 4.13925231113358 | erot = 4.50896117392437 | epot = -37.5986086016745 | etot = -28.9503951166166 +864000 ekin = 4.14764866587401 | erot = 4.42487018235784 | epot = -37.5204132439135 | etot = -28.9478943956816 +865000 ekin = 4.14664914911124 | erot = 4.25648196395957 | epot = -37.3939280409712 | etot = -28.9907969279004 +866000 ekin = 4.14214320133623 | erot = 4.18089045470408 | epot = -37.2179460829705 | etot = -28.8949124269302 +867000 ekin = 4.2533355578276 | erot = 3.91180056253338 | epot = -37.0368358637648 | etot = -28.8716997434038 +868000 ekin = 4.25544635673599 | erot = 4.03934502097771 | epot = -36.8925237407717 | etot = -28.597732363058 +869000 ekin = 4.24112681076696 | erot = 4.01454747655037 | epot = -36.8084367274639 | etot = -28.5527624401466 +870000 ekin = 4.33478513327969 | erot = 3.78349131070103 | epot = -36.7681636745506 | etot = -28.6498872305699 +871000 ekin = 4.17502061003877 | erot = 3.95421063050501 | epot = -36.789978024709 | etot = -28.6607467841652 +872000 ekin = 4.17603847735387 | erot = 3.83768938083755 | epot = -36.8688005631079 | etot = -28.8550727049165 +873000 ekin = 4.41693719639055 | erot = 4.07505566261771 | epot = -36.9767379853353 | etot = -28.484745126327 +874000 ekin = 4.41295334009066 | erot = 4.18394759913442 | epot = -37.1369142438402 | etot = -28.5400133046152 +875000 ekin = 4.5295533495583 | erot = 4.19580464695389 | epot = -37.3370998777418 | etot = -28.6117418812297 +876000 ekin = 4.61247068682014 | erot = 4.50897081857259 | epot = -37.524834933576 | etot = -28.4033934281833 +877000 ekin = 4.76533246608885 | erot = 4.08201826719388 | epot = -37.6873606048148 | etot = -28.8400098715321 +878000 ekin = 4.86109701096016 | erot = 4.03315572964805 | epot = -37.8092910984796 | etot = -28.9150383578714 +879000 ekin = 4.93322526419341 | erot = 3.94479688456014 | epot = -37.8433128250789 | etot = -28.9652906763253 +880000 ekin = 4.911777192825 | erot = 3.90966953329923 | epot = -37.7988935874835 | etot = -28.9774468613593 +881000 ekin = 4.87595051611175 | erot = 3.76638474533256 | epot = -37.6791282073065 | etot = -29.0367929458622 +882000 ekin = 4.80398792776511 | erot = 3.52725045147228 | epot = -37.4958553191689 | etot = -29.1646169399315 +883000 ekin = 4.56372183805733 | erot = 3.17268134771393 | epot = -37.3026048485139 | etot = -29.5662016627427 +884000 ekin = 4.38408070690437 | erot = 2.95287988074889 | epot = -37.1164899885621 | etot = -29.7795294009088 +885000 ekin = 4.21401267631408 | erot = 3.28627816384396 | epot = -36.9423946246094 | etot = -29.4421037844513 +886000 ekin = 3.94208450895983 | erot = 3.61827008671944 | epot = -36.8244889717529 | etot = -29.2641343760737 +887000 ekin = 3.76025689669472 | erot = 3.89282193563569 | epot = -36.7542446517053 | etot = -29.1011658193749 +888000 ekin = 3.58518173626078 | erot = 4.10918051627477 | epot = -36.7235080282687 | etot = -29.0291457757332 +889000 ekin = 3.52227905598844 | erot = 4.53948895643707 | epot = -36.742334591686 | etot = -28.6805665792605 +890000 ekin = 3.48725850687346 | erot = 4.91651845671102 | epot = -36.81107494511 | etot = -28.4072979815255 +891000 ekin = 3.51807183016393 | erot = 5.36785996033029 | epot = -36.9187079043872 | etot = -28.0327761138929 +892000 ekin = 3.48651441482314 | erot = 5.25687644163395 | epot = -37.0005216584211 | etot = -28.257130801964 +893000 ekin = 3.51467838154865 | erot = 5.65149044087769 | epot = -37.05944534206 | etot = -27.8932765196337 +894000 ekin = 3.45974654612344 | erot = 5.22169711042801 | epot = -37.1020642679859 | etot = -28.4206206114344 +895000 ekin = 3.57216437063283 | erot = 5.4089506797762 | epot = -37.1028729086242 | etot = -28.1217578582152 +896000 ekin = 3.56655921068021 | erot = 5.69090228219818 | epot = -37.070821741523 | etot = -27.8133602486446 +897000 ekin = 3.57757547802829 | erot = 5.90228049359271 | epot = -36.9859514532974 | etot = -27.5060954816764 +898000 ekin = 3.52295514054008 | erot = 5.84538360240597 | epot = -36.8484715408745 | etot = -27.4801327979284 +899000 ekin = 3.42191869063631 | erot = 5.47174915922289 | epot = -36.6856616378147 | etot = -27.7919937879555 +900000 ekin = 3.45720121516806 | erot = 5.59973772512064 | epot = -36.5148133918258 | etot = -27.4578744515371 +901000 ekin = 3.51607619901442 | erot = 5.88763510779773 | epot = -36.2859464010575 | etot = -26.8822350942454 +902000 ekin = 3.56087621117169 | erot = 5.17399063106742 | epot = -36.0621785767848 | etot = -27.3273117345457 +903000 ekin = 3.56470936099193 | erot = 5.0736169800556 | epot = -35.8794588183624 | etot = -27.2411324773149 +904000 ekin = 3.64294879518613 | erot = 5.28022715353213 | epot = -35.7543216612838 | etot = -26.8311457125655 +905000 ekin = 3.72447152602285 | erot = 5.02657007424527 | epot = -35.6582804909764 | etot = -26.9072388907083 +906000 ekin = 3.75914133677088 | erot = 4.63070748715842 | epot = -35.612999504401 | etot = -27.2231506804717 +907000 ekin = 4.00046169414558 | erot = 4.63743176603131 | epot = -35.6087015116536 | etot = -26.9708080514767 +908000 ekin = 3.98050966425464 | erot = 4.23795607914891 | epot = -35.6020003534147 | etot = -27.3835346100112 +909000 ekin = 4.14488755712815 | erot = 3.77771446920705 | epot = -35.5819012555833 | etot = -27.6592992292481 +910000 ekin = 4.1887889926356 | erot = 3.85878998652561 | epot = -35.5853308204891 | etot = -27.5377518413279 +911000 ekin = 4.15448454864758 | erot = 3.93063753948176 | epot = -35.6075046071718 | etot = -27.5223825190425 +912000 ekin = 4.30922033402802 | erot = 4.53644215925805 | epot = -35.6368602869835 | etot = -26.7911977936974 +913000 ekin = 4.42050627097558 | erot = 4.36559538892952 | epot = -35.6635505470047 | etot = -26.8774488870996 +914000 ekin = 4.6403841670674 | erot = 4.57708989772375 | epot = -35.6621612967527 | etot = -26.4446872319616 +915000 ekin = 4.71121950507705 | erot = 4.34018648406813 | epot = -35.6015140360094 | etot = -26.5501080468642 +916000 ekin = 4.67735943325919 | erot = 4.0723772918886 | epot = -35.4903050476419 | etot = -26.7405683224941 +917000 ekin = 4.78142703705638 | erot = 4.20198791892886 | epot = -35.3917685265256 | etot = -26.4083535705404 +918000 ekin = 4.7742119869693 | erot = 4.42971373988814 | epot = -35.2582637676414 | etot = -26.0543380407839 +919000 ekin = 4.73422216252914 | erot = 4.77044814340051 | epot = -35.0931913565728 | etot = -25.5885210506432 +920000 ekin = 4.64583700129848 | erot = 4.69774436792081 | epot = -34.9395895324837 | etot = -25.5960081632644 +921000 ekin = 4.61516328269964 | erot = 4.43350879426936 | epot = -34.8128426462854 | etot = -25.7641705693164 +922000 ekin = 4.55621337364178 | erot = 4.21768777753525 | epot = -34.731272035168 | etot = -25.957370883991 +923000 ekin = 4.59034826680215 | erot = 4.50920703076205 | epot = -34.7044992141229 | etot = -25.6049439165587 +924000 ekin = 4.58356240196282 | erot = 4.62074320796255 | epot = -34.7126986327434 | etot = -25.5083930228181 +925000 ekin = 4.53220072800684 | erot = 4.79254817721302 | epot = -34.7588998026867 | etot = -25.4341508974668 +926000 ekin = 4.55832715206546 | erot = 5.00471911281283 | epot = -34.8080246038197 | etot = -25.2449783389414 +927000 ekin = 4.62575171089084 | erot = 4.71181044830637 | epot = -34.8667293476369 | etot = -25.5291671884397 +928000 ekin = 4.6865737520682 | erot = 4.76234601746956 | epot = -34.9159498367978 | etot = -25.4670300672601 +929000 ekin = 4.70610289156496 | erot = 5.07097104655825 | epot = -34.9791697926812 | etot = -25.202095854558 +930000 ekin = 4.79474071813525 | erot = 5.21915381885372 | epot = -35.0589708185242 | etot = -25.0450762815352 +931000 ekin = 4.69039359230198 | erot = 5.48593447848963 | epot = -35.1099047138404 | etot = -24.9335766430488 +932000 ekin = 4.7111009460339 | erot = 5.4720468535618 | epot = -35.1612846037869 | etot = -24.9781368041912 +933000 ekin = 4.76369652677887 | erot = 5.41370570081894 | epot = -35.2317575147351 | etot = -25.0543552871373 +934000 ekin = 4.83643894391789 | erot = 5.23508631414153 | epot = -35.3109086744022 | etot = -25.2393834163428 +935000 ekin = 4.76586014730436 | erot = 5.22865540833756 | epot = -35.3670038676071 | etot = -25.3724883119652 +936000 ekin = 4.7459923218933 | erot = 5.40903849081523 | epot = -35.4141584031107 | etot = -25.2591275904022 +937000 ekin = 4.70665366838905 | erot = 5.90535300927779 | epot = -35.4573569432724 | etot = -24.8453502656056 +938000 ekin = 4.73520980048979 | erot = 5.48994015212931 | epot = -35.4717259493596 | etot = -25.2465759967405 +939000 ekin = 4.66471904112519 | erot = 5.58667162801307 | epot = -35.4363389851306 | etot = -25.1849483159923 +940000 ekin = 4.73670308439177 | erot = 5.59502045341229 | epot = -35.3410735898404 | etot = -25.0093500520363 +941000 ekin = 4.56546752366378 | erot = 5.16939612930462 | epot = -35.2196425314963 | etot = -25.4847788785279 +942000 ekin = 4.36600564082669 | erot = 4.55609433699451 | epot = -35.0782455188876 | etot = -26.1561455410664 +943000 ekin = 4.27680501590838 | erot = 4.77186490926422 | epot = -34.9346146494824 | etot = -25.8859447243098 +944000 ekin = 4.17576408254737 | erot = 4.64476704064562 | epot = -34.7936442239135 | etot = -25.9731131007205 +945000 ekin = 4.08165692512371 | erot = 4.64307958398346 | epot = -34.7241648822137 | etot = -25.9994283731065 +946000 ekin = 3.98238337685344 | erot = 4.33903183997964 | epot = -34.7208981880722 | etot = -26.3994829712391 +947000 ekin = 4.11312487406461 | erot = 4.25698162025787 | epot = -34.8023164533948 | etot = -26.4322099590723 +948000 ekin = 4.03905965504869 | erot = 4.28038925266087 | epot = -34.9281986674362 | etot = -26.6087497597266 +949000 ekin = 4.1208125166908 | erot = 4.40083354097111 | epot = -35.1348098866939 | etot = -26.613163829032 +950000 ekin = 4.19947300195128 | erot = 4.46892156642135 | epot = -35.3299547862506 | etot = -26.661560217878 +951000 ekin = 4.28802819218884 | erot = 4.36807424436335 | epot = -35.5595339264246 | etot = -26.9034314898725 +952000 ekin = 4.44618066979578 | erot = 4.88998578448103 | epot = -35.7762645912068 | etot = -26.44009813693 +953000 ekin = 4.5302283554923 | erot = 4.90684636989476 | epot = -35.9402525430858 | etot = -26.5031778176987 +954000 ekin = 4.65793433635961 | erot = 4.95789701943277 | epot = -36.1007223995933 | etot = -26.4848910438009 +955000 ekin = 4.68472849923027 | erot = 4.84778271057312 | epot = -36.2250094081951 | etot = -26.6924981983917 +956000 ekin = 4.83489144923538 | erot = 4.61252423076221 | epot = -36.2912267944712 | etot = -26.8438111144736 +957000 ekin = 4.83158754758409 | erot = 4.0642787483582 | epot = -36.3314048744553 | etot = -27.435538578513 +958000 ekin = 4.95872508890374 | erot = 3.8676428932311 | epot = -36.3554965538545 | etot = -27.5291285717197 +959000 ekin = 4.88220034385472 | erot = 3.76501141985342 | epot = -36.3703754351938 | etot = -27.7231636714857 +960000 ekin = 4.96739750076015 | erot = 3.7014398632156 | epot = -36.3537104260633 | etot = -27.6848730620876 +961000 ekin = 5.05073619222996 | erot = 3.58723306284446 | epot = -36.3292284086296 | etot = -27.6912591535552 +962000 ekin = 5.10220917296366 | erot = 3.43365806618373 | epot = -36.2926607322774 | etot = -27.75679349313 +963000 ekin = 5.25727455724212 | erot = 3.39047088285921 | epot = -36.2233249912223 | etot = -27.575579551121 +964000 ekin = 5.33892942752082 | erot = 3.38850636488331 | epot = -36.1631800361723 | etot = -27.4357442437681 +965000 ekin = 5.2970730958468 | erot = 3.40709075904151 | epot = -36.114647791202 | etot = -27.4104839363137 +966000 ekin = 5.27380254283778 | erot = 3.34984185029643 | epot = -36.0934598827503 | etot = -27.4698154896161 +967000 ekin = 5.19975037009079 | erot = 3.54967607074502 | epot = -36.1222651146807 | etot = -27.3728386738448 +968000 ekin = 5.22098509097155 | erot = 3.3892004067814 | epot = -36.1570868906286 | etot = -27.5469013928757 +969000 ekin = 5.01248198517068 | erot = 3.26201512253228 | epot = -36.2130447987792 | etot = -27.9385476910762 +970000 ekin = 4.97914863237106 | erot = 3.76343819077311 | epot = -36.2895058744145 | etot = -27.5469190512703 +971000 ekin = 5.04224300192785 | erot = 3.59024832311319 | epot = -36.3590409977869 | etot = -27.7265496727458 +972000 ekin = 5.05787332232175 | erot = 3.83558558676151 | epot = -36.3997125264456 | etot = -27.5062536173623 +973000 ekin = 5.01777031588935 | erot = 3.27986497682726 | epot = -36.4166837336011 | etot = -28.1190484408845 +974000 ekin = 4.96186842907979 | erot = 3.23479851019171 | epot = -36.4352005399393 | etot = -28.2385336006678 +975000 ekin = 4.97224363278502 | erot = 3.35077904927888 | epot = -36.4557098060367 | etot = -28.1326871239728 +976000 ekin = 5.0162553138043 | erot = 3.41837200675041 | epot = -36.4643526378271 | etot = -28.0297253172724 +977000 ekin = 5.04359880486583 | erot = 3.40669885598936 | epot = -36.4673967616966 | etot = -28.0170991008414 +978000 ekin = 4.9681411602187 | erot = 3.39885422893789 | epot = -36.4671439769122 | etot = -28.1001485877556 +979000 ekin = 4.68494120169249 | erot = 3.87226166481083 | epot = -36.4696261905049 | etot = -27.9124233240016 +980000 ekin = 4.80514576212701 | erot = 3.73614562894005 | epot = -36.475376838153 | etot = -27.9340854470859 +981000 ekin = 4.85375109376202 | erot = 4.35522911699943 | epot = -36.490277579472 | etot = -27.2812973687106 +982000 ekin = 4.79648806853116 | erot = 4.15595945903746 | epot = -36.5084812040106 | etot = -27.556033676442 +983000 ekin = 4.75907969484057 | erot = 4.43556787871506 | epot = -36.5083539693145 | etot = -27.3137063957588 +984000 ekin = 4.81598118843888 | erot = 4.52957555705298 | epot = -36.5383410952843 | etot = -27.1927843497924 +985000 ekin = 4.87924474650941 | erot = 4.31630979014036 | epot = -36.577700648078 | etot = -27.3821461114282 +986000 ekin = 4.77128314224537 | erot = 4.12408981491498 | epot = -36.5819281400531 | etot = -27.6865551828927 +987000 ekin = 4.70900566206185 | erot = 4.08922713836866 | epot = -36.5892891612732 | etot = -27.7910563608427 +988000 ekin = 4.6968564492698 | erot = 4.03217145235668 | epot = -36.6289948782934 | etot = -27.8999669766669 +989000 ekin = 4.56955203825019 | erot = 4.16364650343056 | epot = -36.6885496975525 | etot = -27.9553511558718 +990000 ekin = 4.56207337974517 | erot = 3.92865148644801 | epot = -36.7375440238776 | etot = -28.2468191576844 +991000 ekin = 4.4586326947315 | erot = 3.99370804360007 | epot = -36.8046932644695 | etot = -28.3523525261379 +992000 ekin = 4.52516169637469 | erot = 4.19036473784407 | epot = -36.9045951669892 | etot = -28.1890687327704 +993000 ekin = 4.26593637770936 | erot = 4.55899726308496 | epot = -37.0283922292365 | etot = -28.2034585884422 +994000 ekin = 4.14968593987806 | erot = 4.67871188882193 | epot = -37.1561829580762 | etot = -28.3277851293762 +995000 ekin = 4.20875361664816 | erot = 4.51127733270458 | epot = -37.285893138091 | etot = -28.5658621887383 +996000 ekin = 4.10968366763525 | erot = 4.25871927923692 | epot = -37.3745810703536 | etot = -29.0061781234814 +997000 ekin = 4.00616178451074 | erot = 4.48911641515844 | epot = -37.4314666701152 | etot = -28.936188470446 +998000 ekin = 4.02180091279274 | erot = 4.35841167717687 | epot = -37.4443636100105 | etot = -29.0641510200409 +999000 ekin = 4.07504562975234 | erot = 4.2623087345041 | epot = -37.4098012996852 | etot = -29.0724469354287 +1000000 ekin = 3.90433765200202 | erot = 4.66881888228247 | epot = -37.3063332342133 | etot = -28.7331766999288 + 1000000 0.10411567 -1.4674304 0.032571422 -1.2846921 -6.6175275e-05 64000 +Loop time of 46.7814 on 4 procs for 1000000 steps with 26 atoms + +Performance: 18468.870 tau/day, 21376.007 timesteps/s +99.8% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 12.74 | 20.221 | 37.61 | 224.5 | 43.22 +Bond | 0.40761 | 0.56838 | 0.7636 | 21.2 | 1.21 +Neigh | 0.009822 | 0.0099905 | 0.010152 | 0.1 | 0.02 +Comm | 5.0791 | 23.235 | 31.502 | 219.3 | 49.67 +Output | 0.11084 | 0.12593 | 0.13167 | 2.5 | 0.27 +Modify | 1.5136 | 2.183 | 2.853 | 44.8 | 4.67 +Other | | 0.4378 | | | 0.94 + +Nlocal: 6.50000 ave 10 max 3 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Nghost: 19.5000 ave 23 max 16 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Neighs: 75.2500 ave 190 max 23 min +Histogram: 1 2 0 0 0 0 0 0 0 1 + +Total # of neighbors = 301 +Ave neighs/atom = 11.576923 +Ave special neighs/atom = 5.0769231 +Neighbor list builds = 1000 +Dangerous builds = 0 + +write_data last_config.${number}.* nocoeff +write_data last_config.8.* nocoeff +System init for write_data ... +#write_restart last_config.${number}.* +Total wall time: 0:00:46 diff --git a/examples/PACKAGES/cgdna/examples/oxRNA2/duplex2/in.duplex2 b/examples/PACKAGES/cgdna/examples/oxRNA2/duplex2/in.duplex2 index 09061269ff..30458a7266 100644 --- a/examples/PACKAGES/cgdna/examples/oxRNA2/duplex2/in.duplex2 +++ b/examples/PACKAGES/cgdna/examples/oxRNA2/duplex2/in.duplex2 @@ -8,7 +8,7 @@ units lj dimension 3 -newton off +newton on boundary p p p @@ -70,3 +70,4 @@ dump_modify out format line "%d %d %d %22.15le %22.15le %22.15le %d %d %d %22 run 1000000 write_data last_config.${number}.* nocoeff +#write_restart last_config.${number}.* diff --git a/examples/PACKAGES/cgdna/examples/oxRNA2/duplex2/log.27May21.duplex2.g++.1 b/examples/PACKAGES/cgdna/examples/oxRNA2/duplex2/log.27May21.duplex2.g++.1 deleted file mode 100644 index 9e047a580d..0000000000 --- a/examples/PACKAGES/cgdna/examples/oxRNA2/duplex2/log.27May21.duplex2.g++.1 +++ /dev/null @@ -1,1181 +0,0 @@ -LAMMPS (27 May 2021) -variable number equal 2 -variable ofreq equal 1000 -variable efreq equal 1000 -variable T equal 0.1 -variable rhos equal 0.5 - -units lj - -dimension 3 - -newton off - -boundary p p p - -atom_style hybrid bond ellipsoid oxdna -WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (../atom_vec_hybrid.cpp:157) -atom_modify sort 0 1.0 - -# Pair interactions require lists of neighbours to be calculated -neighbor 2.0 bin -neigh_modify every 1 delay 0 check yes - -read_data data.duplex2 -Reading data file ... - orthogonal box = (-20.000000 -20.000000 -20.000000) to (20.000000 20.000000 20.000000) - 1 by 1 by 1 MPI processor grid - reading atoms ... - 16 atoms - reading velocities ... - 16 velocities - scanning bonds ... - 2 = max bonds/atom - 16 ellipsoids - reading bonds ... - 13 bonds -Finding 1-2 1-3 1-4 neighbors ... - special bond factors lj: 0 0 0 - special bond factors coul: 0 0 0 - 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 = 0.000 seconds - read_data CPU = 0.003 seconds - -set atom * mass 3.1575 -Setting atom values ... - 16 settings made for mass - -group all type 1 4 -16 atoms in group all - -# oxRNA2 bond interactions - FENE backbone -bond_style oxrna2/fene -bond_coeff * 2.0 0.25 0.761070781051 -special_bonds lj 0 1 1 -Finding 1-2 1-3 1-4 neighbors ... - special bond factors lj: 0 1 1 - special bond factors coul: 0 0 0 - 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 = 0.000 seconds - -# oxRNA2 pair interactions -pair_style hybrid/overlay oxrna2/excv oxrna2/stk oxrna2/hbond oxrna2/xstk oxrna2/coaxstk oxrna2/dh -pair_coeff * * oxrna2/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 -pair_coeff * * oxrna2/stk seqdep ${T} 1.40206 2.77 6.0 0.43 0.93 0.35 0.78 0.9 0 0.95 0.9 0 0.95 1.3 0 0.8 1.3 0 0.8 2.0 0.65 2.0 0.65 -pair_coeff * * oxrna2/stk seqdep 0.1 1.40206 2.77 6.0 0.43 0.93 0.35 0.78 0.9 0 0.95 0.9 0 0.95 1.3 0 0.8 1.3 0 0.8 2.0 0.65 2.0 0.65 -pair_coeff * * oxrna2/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 oxrna2/hbond seqdep 0.870439 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 oxrna2/hbond seqdep 0.870439 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 3 4 oxrna2/hbond seqdep 0.870439 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 * * oxrna2/xstk 59.9626 0.5 0.6 0.42 0.58 2.25 0.505 0.58 1.7 1.266 0.68 1.7 1.266 0.68 1.7 0.309 0.68 1.7 0.309 0.68 -pair_coeff * * oxrna2/coaxstk 80 0.5 0.6 0.42 0.58 2.0 2.592 0.65 1.3 0.151 0.8 0.9 0.685 0.95 0.9 0.685 0.95 2.0 -0.65 2.0 -0.65 -pair_coeff * * oxrna2/dh ${T} ${rhos} 1.02455 -pair_coeff * * oxrna2/dh 0.1 ${rhos} 1.02455 -pair_coeff * * oxrna2/dh 0.1 0.5 1.02455 - -# NVE ensemble -fix 1 all nve/asphere -#fix 2 all langevin ${T} ${T} 2.5 457145 angmom 10 - -timestep 1e-5 - -#comm_style tiled -fix 3 all balance 1000 1.03 shift xyz 10 1.03 -comm_modify cutoff 3.8 - -compute quat all property/atom quatw quati quatj quatk - -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}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz -dump out all custom 1000 out.${number}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz -dump out all custom 1000 out.2.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz -dump_modify out sort id -dump_modify out format line "%d %d %d %22.15le %22.15le %22.15le %d %d %d %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le" - -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 = 4.3014979 - ghost atom cutoff = 4.3014979 - binsize = 2.150749, bins = 19 19 19 - 5 neighbor lists, perpetual/occasional/extra = 5 0 0 - (1) pair oxrna2/excv, perpetual - attributes: half, newton off - pair build: half/bin/newtoff - stencil: full/bin/3d - bin: standard - (2) pair oxrna2/hbond, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (3) pair oxrna2/xstk, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (4) pair oxrna2/coaxstk, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (5) pair oxrna2/dh, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none -WARNING: Communication cutoff adjusted to 4.301497916929199 (../comm.cpp:739) -0 ekin = 2.70475393009871 | erot = 2.80172072918779 | epot = -11.1349465280231 | etot = -5.62847186873664 -Per MPI rank memory allocation (min/avg/max) = 9.597 | 9.597 | 9.597 Mbytes -Step Temp E_pair E_mol TotEng Press Volume - 0 0.12021129 -0.7299505 0.034016337 -0.52688704 5.1214421e-05 64000 -1000 ekin = 2.74425239815418 | erot = 2.79065458610894 | epot = -11.163378852689 | etot = -5.62847186842592 -2000 ekin = 2.78841691867037 | erot = 2.77992540099535 | epot = -11.1968141877249 | etot = -5.62847186805919 -3000 ekin = 2.83938215410024 | erot = 2.77185117591642 | epot = -11.2397051978033 | etot = -5.62847186778665 -4000 ekin = 2.89876217830266 | erot = 2.76816783884241 | epot = -11.295401884792 | etot = -5.62847186764698 -5000 ekin = 2.96742170720772 | erot = 2.76919345829433 | epot = -11.3650870331989 | etot = -5.62847186769686 -6000 ekin = 3.04563007371043 | erot = 2.77376672268246 | epot = -11.4478686641706 | etot = -5.6284718677777 -7000 ekin = 3.13407886898542 | erot = 2.78065913591454 | epot = -11.5432098726293 | etot = -5.62847186772937 -8000 ekin = 3.23400863287747 | erot = 2.78938863934855 | epot = -11.651869139893 | etot = -5.628471867667 -9000 ekin = 3.34625998930262 | erot = 2.80019523753782 | epot = -11.7749270943235 | etot = -5.62847186748305 -10000 ekin = 3.47220350616338 | erot = 2.81464622815281 | epot = -11.9153216015116 | etot = -5.62847186719543 -11000 ekin = 3.61341090096022 | erot = 2.83541090219848 | epot = -12.0772936703878 | etot = -5.62847186722912 -12000 ekin = 3.76971728921065 | erot = 2.8651661044909 | epot = -12.2633552607298 | etot = -5.62847186702824 -13000 ekin = 3.9410557771447 | erot = 2.90597306806356 | epot = -12.4755007121564 | etot = -5.62847186694816 -14000 ekin = 4.1273074489676 | erot = 2.95952862137382 | epot = -12.7153079373022 | etot = -5.62847186696076 -15000 ekin = 4.32776706381553 | erot = 3.02701108512253 | epot = -12.9832500158852 | etot = -5.62847186694718 -16000 ekin = 4.54139695680688 | erot = 3.10924468066181 | epot = -13.2791135046204 | etot = -5.62847186715173 -17000 ekin = 4.76575661763827 | erot = 3.20604355373095 | epot = -13.60027203892 | etot = -5.62847186755078 -18000 ekin = 4.99700491214688 | erot = 3.31611869568271 | epot = -13.9415954758898 | etot = -5.62847186806021 -19000 ekin = 5.23048108112194 | erot = 3.43700077146765 | epot = -14.2959537213472 | etot = -5.62847186875764 -20000 ekin = 5.46074742513061 | erot = 3.56463156086408 | epot = -14.6538508556014 | etot = -5.62847186960667 -21000 ekin = 5.68087058007138 | erot = 3.6925677668172 | epot = -15.0019102179231 | etot = -5.62847187103448 -22000 ekin = 5.88327619983881 | erot = 3.81252322503562 | epot = -15.3242712967755 | etot = -5.62847187190108 -23000 ekin = 6.06249979951993 | erot = 3.91720950057677 | epot = -15.6081811728147 | etot = -5.62847187271797 -24000 ekin = 6.21449712377439 | erot = 4.00104081543187 | epot = -15.8440098121104 | etot = -5.62847187290417 -25000 ekin = 6.33853277809256 | erot = 4.06184542619888 | epot = -16.0288500769828 | etot = -5.62847187269139 -26000 ekin = 6.43627737187013 | erot = 4.10076278430851 | epot = -16.1655120283938 | etot = -5.62847187221521 -27000 ekin = 6.51092447972029 | erot = 4.12134483746817 | epot = -16.2607411888241 | etot = -5.62847187163564 -28000 ekin = 6.56622100976686 | erot = 4.12827111510824 | epot = -16.3229639959506 | etot = -5.6284718710755 -29000 ekin = 6.60587340002397 | erot = 4.12622173833907 | epot = -16.3605670089492 | etot = -5.62847187058613 -30000 ekin = 6.63335580501832 | erot = 4.11921545444659 | epot = -16.3810431296794 | etot = -5.62847187021445 -31000 ekin = 6.65211888589275 | erot = 4.10999678317537 | epot = -16.3905875389834 | etot = -5.6284718699153 -32000 ekin = 6.66584763664878 | erot = 4.10024297795107 | epot = -16.3945624842072 | etot = -5.6284718696074 -33000 ekin = 6.67923227191034 | erot = 4.09129207413372 | epot = -16.398996215263 | etot = -5.62847186921898 -34000 ekin = 6.69756137216837 | erot = 4.08414768607671 | epot = -16.4101809271347 | etot = -5.62847186888963 -35000 ekin = 6.72589628312087 | erot = 4.07950228497955 | epot = -16.4338704366878 | etot = -5.62847186858736 -36000 ekin = 6.76908557113719 | erot = 4.07778615492117 | epot = -16.4753435944361 | etot = -5.62847186837779 -37000 ekin = 6.83097506213407 | erot = 4.07899014040672 | epot = -16.5384370708783 | etot = -5.62847186833747 -38000 ekin = 6.91354703253175 | erot = 4.08242106390425 | epot = -16.6244399649597 | etot = -5.62847186852366 -39000 ekin = 7.01626065739836 | erot = 4.08652171942794 | epot = -16.7312542457771 | etot = -5.62847186895078 -40000 ekin = 7.13573792258332 | erot = 4.08884404540015 | epot = -16.8530538375758 | etot = -5.62847186959231 -41000 ekin = 7.26614194134516 | erot = 4.08627042537781 | epot = -16.9808842370343 | etot = -5.62847187031131 -42000 ekin = 7.40051154120589 | erot = 4.07546023443119 | epot = -17.1044436466277 | etot = -5.6284718709906 -43000 ekin = 7.5315743714369 | erot = 4.05344655359662 | epot = -17.2134927965849 | etot = -5.62847187155142 -44000 ekin = 7.65268317567644 | erot = 4.01819177227261 | epot = -17.2993468198234 | etot = -5.62847187187434 -45000 ekin = 7.75845343306886 | erot = 3.96898510895805 | epot = -17.3559104142066 | etot = -5.62847187217966 -46000 ekin = 7.84504377034637 | erot = 3.9045490306483 | epot = -17.3780646733318 | etot = -5.62847187233708 -47000 ekin = 7.91002390820626 | erot = 3.82478596555235 | epot = -17.3632817459108 | etot = -5.62847187215216 -48000 ekin = 7.95195705456502 | erot = 3.73154439390043 | epot = -17.3119733204129 | etot = -5.62847187194745 -49000 ekin = 7.97001825706863 | erot = 3.62752007295082 | epot = -17.2260102016185 | etot = -5.62847187159907 -50000 ekin = 7.96375756700425 | erot = 3.51726958365141 | epot = -17.1094990215452 | etot = -5.62847187088955 -51000 ekin = 7.93280761300434 | erot = 3.40827188497866 | epot = -16.9695513688031 | etot = -5.62847187082008 -52000 ekin = 7.87656811744185 | erot = 3.30207418532559 | epot = -16.8071141735586 | etot = -5.62847187079121 -53000 ekin = 7.795310125419 | erot = 3.1983998481543 | epot = -16.6221818441147 | etot = -5.62847187054139 -54000 ekin = 7.68952609570327 | erot = 3.09980185481832 | epot = -16.4177998208245 | etot = -5.62847187030293 -55000 ekin = 7.55966222141087 | erot = 3.00897426989542 | epot = -16.1971083614499 | etot = -5.62847187014361 -56000 ekin = 7.4059412450799 | erot = 2.92802865182262 | epot = -15.9624417669772 | etot = -5.62847187007467 -57000 ekin = 7.22816598141979 | erot = 2.85836584281792 | epot = -15.7150036943479 | etot = -5.62847187011019 -58000 ekin = 7.02573051397593 | erot = 2.80066522322033 | epot = -15.4548676074193 | etot = -5.62847187022304 -59000 ekin = 6.80455077165106 | erot = 2.75651944712028 | epot = -15.1895420860964 | etot = -5.62847186732507 -60000 ekin = 6.57760251691499 | erot = 2.72731501678731 | epot = -14.9333893991692 | etot = -5.62847186546688 -61000 ekin = 5.9988405319001 | erot = 2.65010269791697 | epot = -14.2774150331152 | etot = -5.62847180329812 -62000 ekin = 5.82217958652213 | erot = 2.65058478195178 | epot = -14.1012361774604 | etot = -5.62847180898654 -63000 ekin = 6.00993174210244 | erot = 2.71143483466418 | epot = -14.3498384845184 | etot = -5.62847190775179 -64000 ekin = 5.85096985050363 | erot = 2.71173917624734 | epot = -14.1911809366075 | etot = -5.6284719098565 -65000 ekin = 5.6795980144273 | erot = 2.70731630130173 | epot = -14.0153862253963 | etot = -5.62847190966731 -66000 ekin = 5.49812382731701 | erot = 2.69646895132523 | epot = -13.8230646880631 | etot = -5.6284719094209 -67000 ekin = 5.31011188753142 | erot = 2.67901331172422 | epot = -13.6175971082583 | etot = -5.62847190900269 -68000 ekin = 5.11964229582584 | erot = 2.6562219727344 | epot = -13.4043361770527 | etot = -5.62847190849249 -69000 ekin = 4.93067975207848 | erot = 2.63014135225734 | epot = -13.189293012493 | etot = -5.62847190815717 -70000 ekin = 4.7469738661748 | erot = 2.60347312706346 | epot = -12.9789189008751 | etot = -5.6284719076368 -71000 ekin = 4.57222133259563 | erot = 2.5797158979897 | epot = -12.7804091377444 | etot = -5.62847190715907 -72000 ekin = 4.40959648507777 | erot = 2.5622829592253 | epot = -12.6003513510616 | etot = -5.62847190675855 -73000 ekin = 4.261700095739 | erot = 2.55406076080147 | epot = -12.4442327629949 | etot = -5.62847190645442 -74000 ekin = 4.13052949790815 | erot = 2.55713155841199 | epot = -12.3161329625866 | etot = -5.62847190626649 -75000 ekin = 4.0158819282887 | erot = 2.56608801434103 | epot = -12.2104419139898 | etot = -5.62847197136009 -76000 ekin = 3.95904625854752 | erot = 2.44184942386052 | epot = -12.0293675901711 | etot = -5.62847190776301 -77000 ekin = 4.02755960266358 | erot = 2.46007159499075 | epot = -12.1161031098039 | etot = -5.6284719121496 -78000 ekin = 3.9878543994381 | erot = 2.49596945534626 | epot = -12.1122957670966 | etot = -5.62847191231222 -79000 ekin = 3.96575767721423 | erot = 2.54200842335473 | epot = -12.1362380131154 | etot = -5.62847191254644 -80000 ekin = 3.95961954869549 | erot = 2.59604589435614 | epot = -12.1841373558849 | etot = -5.62847191283329 -81000 ekin = 3.96734100032337 | erot = 2.65577062232368 | epot = -12.2515835357817 | etot = -5.62847191313468 -82000 ekin = 3.98651997822116 | erot = 2.71892569307098 | epot = -12.333917584723 | etot = -5.62847191343086 -83000 ekin = 4.01459300302737 | erot = 2.78352190390212 | epot = -12.4265868206359 | etot = -5.62847191370646 -84000 ekin = 4.04956210608545 | erot = 2.84796629664432 | epot = -12.5260003165345 | etot = -5.62847191380469 -85000 ekin = 4.09049341026859 | erot = 2.91104365381114 | epot = -12.630008978118 | etot = -5.62847191403825 -86000 ekin = 4.13484812560041 | erot = 2.97201165419102 | epot = -12.7353316940204 | etot = -5.62847191422894 -87000 ekin = 4.18003829184646 | erot = 3.03078479878299 | epot = -12.8392950049954 | etot = -5.6284719143659 -88000 ekin = 4.22360704724732 | erot = 3.08796574000335 | epot = -12.9400447017002 | etot = -5.62847191444958 -89000 ekin = 4.26326024607322 | erot = 3.14481288279498 | epot = -13.0365450433359 | etot = -5.62847191446774 -90000 ekin = 4.29588111790616 | erot = 3.20341713777027 | epot = -13.1277701703301 | etot = -5.62847191465365 -91000 ekin = 4.31697784577813 | erot = 3.26736040230169 | epot = -13.2128101626458 | etot = -5.62847191456593 -92000 ekin = 4.32507837347579 | erot = 3.33931601944573 | epot = -13.2928663075902 | etot = -5.62847191466873 -93000 ekin = 4.31872212432196 | erot = 3.4203654191679 | epot = -13.367559458178 | etot = -5.62847191468809 -94000 ekin = 4.29660005793293 | erot = 3.51205694754416 | epot = -13.4371289201541 | etot = -5.628471914677 -95000 ekin = 4.25789021838842 | erot = 3.61606475666855 | epot = -13.502426889667 | etot = -5.62847191461008 -96000 ekin = 4.202536619265 | erot = 3.73412422729675 | epot = -13.5651327610313 | etot = -5.62847191446956 -97000 ekin = 4.13146529060015 | erot = 3.86803037439311 | epot = -13.6279675793419 | etot = -5.62847191434862 -98000 ekin = 4.04669071975352 | erot = 4.01885670334744 | epot = -13.6940193371953 | etot = -5.62847191409434 -99000 ekin = 3.95128630061895 | erot = 4.18772840013478 | epot = -13.7674866145626 | etot = -5.62847191380887 -100000 ekin = 3.84921784883058 | erot = 4.37558821791295 | epot = -13.8532779802874 | etot = -5.6284719135439 -101000 ekin = 3.74501223923284 | erot = 4.58258429231803 | epot = -13.9560684449145 | etot = -5.62847191336366 -102000 ekin = 3.64330024870551 | erot = 4.80764134110135 | epot = -14.0794135031373 | etot = -5.62847191333048 -103000 ekin = 3.54831662006251 | erot = 5.04811575607568 | epot = -14.2249042896175 | etot = -5.62847191347927 -104000 ekin = 3.46349772064904 | erot = 5.29960820358518 | epot = -14.3915778382037 | etot = -5.62847191396945 -105000 ekin = 3.39136254536234 | erot = 5.55507704360061 | epot = -14.5749115034251 | etot = -5.62847191446211 -106000 ekin = 3.33356403744371 | erot = 5.80718759325009 | epot = -14.769223545484 | etot = -5.62847191479015 -107000 ekin = 3.29209861353664 | erot = 6.0490668738683 | epot = -14.9696374027455 | etot = -5.62847191534052 -108000 ekin = 3.26748487341077 | erot = 6.27418243659792 | epot = -15.170139225863 | etot = -5.62847191585429 -109000 ekin = 3.25930506886577 | erot = 6.4758541724441 | epot = -15.3636311580692 | etot = -5.62847191675935 -110000 ekin = 3.26568272829079 | erot = 6.64602097208024 | epot = -15.5401756176986 | etot = -5.62847191732761 -111000 ekin = 3.28520059172608 | erot = 6.77857539600436 | epot = -15.6922479055269 | etot = -5.62847191779651 -112000 ekin = 3.31659315707429 | erot = 6.86862760564071 | epot = -15.8136926809252 | etot = -5.62847191821021 -113000 ekin = 3.35860144230931 | erot = 6.91335224014943 | epot = -15.9004256006577 | etot = -5.62847191819896 -114000 ekin = 3.41073468124679 | erot = 6.91406610981318 | epot = -15.9532727088343 | etot = -5.62847191777429 -115000 ekin = 3.47381531534282 | erot = 6.87643065686506 | epot = -15.9787178894078 | etot = -5.6284719171999 -116000 ekin = 3.54886437558777 | erot = 6.80711139529212 | epot = -15.9844476879582 | etot = -5.62847191707831 -117000 ekin = 3.63467409204953 | erot = 6.71320827683675 | epot = -15.9763542854632 | etot = -5.62847191657691 -118000 ekin = 3.72815555523563 | erot = 6.60276001485649 | epot = -15.9593874864267 | etot = -5.62847191633455 -119000 ekin = 3.82420980363922 | erot = 6.48288858478337 | epot = -15.9355703049694 | etot = -5.6284719165468 -120000 ekin = 3.9179774835722 | erot = 6.35662792089898 | epot = -15.903077321228 | etot = -5.62847191675683 -121000 ekin = 4.00591742044035 | erot = 6.22468993027099 | epot = -15.8590792676431 | etot = -5.62847191693177 -122000 ekin = 4.08550270322369 | erot = 6.08676575288901 | epot = -15.8007403736371 | etot = -5.62847191752443 -123000 ekin = 4.15433540908377 | erot = 5.94071572290345 | epot = -15.7235230494646 | etot = -5.62847191747738 -124000 ekin = 4.21272085203604 | erot = 5.78590733869432 | epot = -15.6271001078552 | etot = -5.62847191712487 -125000 ekin = 4.26325970413188 | erot = 5.62467373686564 | epot = -15.5164053575234 | etot = -5.62847191652588 -126000 ekin = 4.30880597980511 | erot = 5.46113290467099 | epot = -15.3984108007452 | etot = -5.62847191626906 -127000 ekin = 4.35136313111028 | erot = 5.29960307371338 | epot = -15.2794381205813 | etot = -5.62847191575761 -128000 ekin = 4.39391383900504 | erot = 5.14386269106645 | epot = -15.1662484454473 | etot = -5.62847191537579 -129000 ekin = 4.43858036063655 | erot = 4.99693296064707 | epot = -15.0639852363964 | etot = -5.62847191511278 -130000 ekin = 4.48619887382534 | erot = 4.86092637377901 | epot = -14.9755971627246 | etot = -5.62847191512025 -131000 ekin = 4.53629967746113 | erot = 4.73552279955471 | epot = -14.9002943921703 | etot = -5.62847191515449 -132000 ekin = 4.58794392436761 | erot = 4.62012473201883 | epot = -14.8365405715611 | etot = -5.62847191517469 -133000 ekin = 4.63977927970873 | erot = 4.51475331813956 | epot = -14.7830045130166 | etot = -5.62847191516832 -134000 ekin = 4.69096227444649 | erot = 4.41936571520108 | epot = -14.7387999047824 | etot = -5.62847191513484 -135000 ekin = 4.74083332632074 | erot = 4.33399770983627 | epot = -14.7033029512379 | etot = -5.62847191508091 -136000 ekin = 4.78901374177409 | erot = 4.25873574864794 | epot = -14.6762214054334 | etot = -5.62847191501132 -137000 ekin = 4.83519033966281 | erot = 4.19345584709283 | epot = -14.657118101864 | etot = -5.6284719151084 -138000 ekin = 4.87857190019259 | erot = 4.13759960010467 | epot = -14.644643415365 | etot = -5.62847191506772 -139000 ekin = 4.9193390426864 | erot = 4.09041841408124 | epot = -14.6382293717807 | etot = -5.6284719150131 -140000 ekin = 4.95802132610715 | erot = 4.05108530565741 | epot = -14.637578546733 | etot = -5.62847191496842 -141000 ekin = 4.99519923255351 | erot = 4.01864210163599 | epot = -14.6423132491265 | etot = -5.628471914937 -142000 ekin = 5.0313403186539 | erot = 3.99210960072426 | epot = -14.6519218343063 | etot = -5.62847191492815 -143000 ekin = 5.06663282814611 | erot = 3.97056100872215 | epot = -14.6656657518145 | etot = -5.62847191494626 -144000 ekin = 5.10088003253975 | erot = 3.95318385936622 | epot = -14.6825358068963 | etot = -5.62847191499035 -145000 ekin = 5.13347728619419 | erot = 3.9393331843263 | epot = -14.7012823855752 | etot = -5.62847191505467 -146000 ekin = 5.16346418937039 | erot = 3.92856945833553 | epot = -14.7205055628366 | etot = -5.62847191513069 -147000 ekin = 5.18962884502116 | erot = 3.92067778970093 | epot = -14.7387785499314 | etot = -5.62847191520936 -148000 ekin = 5.2106363010504 | erot = 3.91566839447777 | epot = -14.7547766108106 | etot = -5.62847191528238 -149000 ekin = 5.22515818277311 | erot = 3.91376203384939 | epot = -14.7673921319653 | etot = -5.62847191534284 -150000 ekin = 5.23199081771441 | erot = 3.91536756918858 | epot = -14.7758303022875 | etot = -5.62847191538449 -151000 ekin = 5.23025857434895 | erot = 3.92102977399556 | epot = -14.7797602637297 | etot = -5.62847191538523 -152000 ekin = 5.21970456277633 | erot = 3.93136599417313 | epot = -14.7795424723193 | etot = -5.6284719153698 -153000 ekin = 5.20020715643948 | erot = 3.94729684643011 | epot = -14.7759759181577 | etot = -5.6284719152881 -154000 ekin = 5.17219962280906 | erot = 3.96989664945426 | epot = -14.7705681875103 | etot = -5.62847191524698 -155000 ekin = 5.13597939415209 | erot = 4.00025654377895 | epot = -14.7647078530831 | etot = -5.6284719151521 -156000 ekin = 5.09227456538809 | erot = 4.03969792967878 | epot = -14.7604444100931 | etot = -5.62847191502624 -157000 ekin = 5.04214374655822 | erot = 4.08965648366389 | epot = -14.7602721451221 | etot = -5.62847191489998 -158000 ekin = 4.98664076893724 | erot = 4.15175637520643 | epot = -14.766869058914 | etot = -5.62847191477032 -159000 ekin = 4.92656708226378 | erot = 4.22693785976717 | epot = -14.7819768568016 | etot = -5.62847191477063 -160000 ekin = 4.86235166664991 | erot = 4.31524574981774 | epot = -14.8060693313531 | etot = -5.6284719148854 -161000 ekin = 4.79340744408421 | erot = 4.41634192155712 | epot = -14.8382212806378 | etot = -5.6284719149965 -162000 ekin = 4.71931679137199 | erot = 4.52911647420319 | epot = -14.8769051807429 | etot = -5.62847191516769 -163000 ekin = 4.63965178837921 | erot = 4.65170333188739 | epot = -14.9198270356117 | etot = -5.62847191534509 -164000 ekin = 4.55406399624322 | erot = 4.78166301740344 | epot = -14.9641989292966 | etot = -5.62847191564991 -165000 ekin = 4.46213996067444 | erot = 4.91530272158902 | epot = -15.0059145982048 | etot = -5.62847191594139 -166000 ekin = 4.36388109534855 | erot = 5.04805357548587 | epot = -15.0404065870407 | etot = -5.62847191620628 -167000 ekin = 4.2599504684242 | erot = 5.17511068522257 | epot = -15.0635330700694 | etot = -5.62847191642261 -168000 ekin = 4.15154354282108 | erot = 5.29182746831898 | epot = -15.071842927712 | etot = -5.62847191657198 -169000 ekin = 4.04026084727468 | erot = 5.3941174772808 | epot = -15.0628502412099 | etot = -5.62847191665442 -170000 ekin = 3.92797723838317 | erot = 5.47890367159895 | epot = -15.0353528265939 | etot = -5.62847191661181 -171000 ekin = 3.81680551395809 | erot = 5.54460219961126 | epot = -14.989879630019 | etot = -5.62847191644964 -172000 ekin = 3.70912194360867 | erot = 5.59119877272675 | epot = -14.9287926324949 | etot = -5.62847191615949 -173000 ekin = 3.60767008609974 | erot = 5.62020496675997 | epot = -14.8563469686161 | etot = -5.62847191575636 -174000 ekin = 3.51593123142685 | erot = 5.63484613588073 | epot = -14.7792492818557 | etot = -5.62847191454812 -175000 ekin = 3.43946966413873 | erot = 5.64148825119093 | epot = -14.7094298295813 | etot = -5.62847191425169 -176000 ekin = 3.38149964340019 | erot = 5.64304584979603 | epot = -14.653017407222 | etot = -5.62847191402579 -177000 ekin = 3.3442630428033 | erot = 5.64075589500549 | epot = -14.6134908517392 | etot = -5.62847191393037 -178000 ekin = 3.32907821318129 | erot = 5.63429171925337 | epot = -14.5918418466206 | etot = -5.62847191418592 -179000 ekin = 3.33553286829347 | erot = 5.6208870874151 | epot = -14.5848918700472 | etot = -5.62847191433866 -180000 ekin = 3.36333384277243 | erot = 5.59827011329198 | epot = -14.5900758706826 | etot = -5.6284719146182 -181000 ekin = 3.41118322744684 | erot = 5.56369949232846 | epot = -14.6033546347478 | etot = -5.62847191497248 -182000 ekin = 3.47666657813912 | erot = 5.51442909119383 | epot = -14.6195675846747 | etot = -5.62847191534179 -183000 ekin = 3.55646627297106 | erot = 5.44847615754748 | epot = -14.633414346125 | etot = -5.62847191560643 -184000 ekin = 3.64671110623883 | erot = 5.36528131962498 | epot = -14.6404643416898 | etot = -5.62847191582594 -185000 ekin = 3.74294243854229 | erot = 5.26596644090118 | epot = -14.637380795357 | etot = -5.62847191591353 -186000 ekin = 3.84064021177402 | erot = 5.15359326678923 | epot = -14.6227053944195 | etot = -5.62847191585629 -187000 ekin = 3.93563840594996 | erot = 5.03296537332422 | epot = -14.5970756949477 | etot = -5.62847191567352 -188000 ekin = 4.02444308409284 | erot = 4.91004205202591 | epot = -14.5629570515398 | etot = -5.62847191542107 -189000 ekin = 4.10437481570296 | erot = 4.79101157925947 | epot = -14.5238583101447 | etot = -5.6284719151823 -190000 ekin = 4.17348832619979 | erot = 4.68117061833031 | epot = -14.4831308595833 | etot = -5.62847191505317 -191000 ekin = 4.2302884539443 | erot = 4.58386192798786 | epot = -14.4426222970223 | etot = -5.62847191509015 -192000 ekin = 4.27358054060644 | erot = 4.49984530057507 | epot = -14.401897756479 | etot = -5.62847191529753 -193000 ekin = 4.24592911993984 | erot = 4.46741799187496 | epot = -14.341819022691 | etot = -5.62847191087621 -194000 ekin = 4.19994174150951 | erot = 4.47173701960618 | epot = -14.3001506793668 | etot = -5.62847191825108 -195000 ekin = 4.19981139522192 | erot = 4.40365513590342 | epot = -14.2319384423487 | etot = -5.6284719112234 -196000 ekin = 4.18831859749961 | erot = 4.32821378408543 | epot = -14.1450042928948 | etot = -5.62847191130971 -197000 ekin = 4.16445522600507 | erot = 4.24686919663374 | epot = -14.0397963337823 | etot = -5.62847191114348 -198000 ekin = 4.13074920372974 | erot = 4.15919636754571 | epot = -13.9184174820235 | etot = -5.62847191074804 -199000 ekin = 4.0906207473621 | erot = 4.06700829109831 | epot = -13.7861009486908 | etot = -5.62847191023037 -200000 ekin = 4.04792338687241 | erot = 3.97356549445347 | epot = -13.6499607909698 | etot = -5.62847190964388 -201000 ekin = 4.00668244919815 | erot = 3.88277215508982 | epot = -13.5179265133902 | etot = -5.62847190910223 -202000 ekin = 3.97063392471763 | erot = 3.79828207702091 | epot = -13.39738791041 | etot = -5.62847190867151 -203000 ekin = 3.94283665189413 | erot = 3.72290259923763 | epot = -13.2942111595175 | etot = -5.62847190838577 -204000 ekin = 3.9254074337218 | erot = 3.65835216262356 | epot = -13.2122315045955 | etot = -5.62847190825009 -205000 ekin = 3.91946432177319 | erot = 3.60562062220884 | epot = -13.1535568521707 | etot = -5.62847190818863 -206000 ekin = 3.92515912499438 | erot = 3.56510062726531 | epot = -13.1187316605142 | etot = -5.62847190825449 -207000 ekin = 3.94166066189579 | erot = 3.53643554885013 | epot = -13.106568119127 | etot = -5.62847190838106 -208000 ekin = 3.96741904659629 | erot = 3.51909285318893 | epot = -13.1149838083206 | etot = -5.62847190853536 -209000 ekin = 3.99456273872661 | erot = 3.50083315850366 | epot = -13.1238678065897 | etot = -5.62847190935947 -210000 ekin = 4.04796401860243 | erot = 3.4916895489081 | epot = -13.1681254815361 | etot = -5.62847191402561 -211000 ekin = 4.09773342715978 | erot = 3.49304812012827 | epot = -13.2192534546331 | etot = -5.62847190734504 -212000 ekin = 4.14205596974334 | erot = 3.50221111647769 | epot = -13.2727389936869 | etot = -5.6284719074659 -213000 ekin = 4.18461227969207 | erot = 3.51992604962334 | epot = -13.3330102373213 | etot = -5.62847190800588 -214000 ekin = 4.22291801220966 | erot = 3.54318058637875 | epot = -13.3945705067373 | etot = -5.62847190814888 -215000 ekin = 4.25639069943993 | erot = 3.57018634832855 | epot = -13.4550489560043 | etot = -5.62847190823587 -216000 ekin = 4.2851705613071 | erot = 3.59920416165292 | epot = -13.5128466312779 | etot = -5.62847190831789 -217000 ekin = 4.3095145789128 | erot = 3.62862634730473 | epot = -13.5666128346059 | etot = -5.62847190838833 -218000 ekin = 4.33022749097504 | erot = 3.65639118247524 | epot = -13.615090581929 | etot = -5.62847190847876 -219000 ekin = 4.34822739188717 | erot = 3.68015661121684 | epot = -13.6568559116869 | etot = -5.62847190858288 -220000 ekin = 4.36437280258302 | erot = 3.69755509928667 | epot = -13.6903998105148 | etot = -5.62847190864514 -221000 ekin = 4.37954317243381 | erot = 3.70660976824472 | epot = -13.7146248493703 | etot = -5.62847190869173 -222000 ekin = 4.39451292717047 | erot = 3.70596363375557 | epot = -13.7289484695947 | etot = -5.62847190866862 -223000 ekin = 4.41008213188947 | erot = 3.69513355487642 | epot = -13.7336875953398 | etot = -5.62847190857388 -224000 ekin = 4.42678943726192 | erot = 3.67466536393742 | epot = -13.7299267097393 | etot = -5.62847190853996 -225000 ekin = 4.44460701700921 | erot = 3.64600909388212 | epot = -13.7190880192605 | etot = -5.62847190836919 -226000 ekin = 4.47380092381823 | erot = 3.58830814099014 | epot = -13.6905809780385 | etot = -5.62847191323016 -227000 ekin = 4.56056009802773 | erot = 3.47269306832678 | epot = -13.6617250773524 | etot = -5.62847191099789 -228000 ekin = 4.61083327531156 | erot = 3.40803816011208 | epot = -13.6473433475474 | etot = -5.62847191212373 -229000 ekin = 4.63150013168063 | erot = 3.35898149000683 | epot = -13.6189535337045 | etot = -5.628471912017 -230000 ekin = 4.65431068144105 | erot = 3.31343017818392 | epot = -13.5962127716262 | etot = -5.6284719120012 -231000 ekin = 4.67934821404914 | erot = 3.27332737527072 | epot = -13.5811475014857 | etot = -5.62847191216587 -232000 ekin = 4.70592354946384 | erot = 3.23944506667453 | epot = -13.5738405284603 | etot = -5.62847191232193 -233000 ekin = 4.73271416122613 | erot = 3.21144788525716 | epot = -13.5726339590425 | etot = -5.62847191255921 -234000 ekin = 4.75943444985121 | erot = 3.19078729233493 | epot = -13.5786936545781 | etot = -5.62847191239191 -235000 ekin = 4.7864224181817 | erot = 3.1802119397668 | epot = -13.5951062703947 | etot = -5.62847191244615 -236000 ekin = 4.81315037988305 | erot = 3.18017325334793 | epot = -13.6217955456975 | etot = -5.62847191246647 -237000 ekin = 4.83923297185637 | erot = 3.19145400453311 | epot = -13.6591588888804 | etot = -5.62847191249091 -238000 ekin = 4.8648758593188 | erot = 3.21481908800212 | epot = -13.7081668597345 | etot = -5.62847191241355 -239000 ekin = 4.89063931715006 | erot = 3.25114955281917 | epot = -13.7702607826829 | etot = -5.62847191271366 -240000 ekin = 4.91656145052602 | erot = 3.29901781218761 | epot = -13.8440511754903 | etot = -5.62847191277668 -241000 ekin = 4.94245255089395 | erot = 3.35699698381439 | epot = -13.9279214477111 | etot = -5.62847191300273 -242000 ekin = 4.96767380346174 | erot = 3.42365009425844 | epot = -14.0197958109202 | etot = -5.62847191320004 -243000 ekin = 5.00573446223425 | erot = 3.47030260471584 | epot = -14.1045089792095 | etot = -5.62847191225937 -244000 ekin = 5.06987350319776 | erot = 3.50985787352901 | epot = -14.2082032932938 | etot = -5.62847191656705 -245000 ekin = 5.08405115957742 | erot = 3.57323736718779 | epot = -14.2857604930736 | etot = -5.62847196630843 -246000 ekin = 5.13867281568721 | erot = 3.53022410786793 | epot = -14.2973688418941 | etot = -5.62847191833901 -247000 ekin = 5.24446071734879 | erot = 3.63707192639566 | epot = -14.5100045566461 | etot = -5.62847191290161 -248000 ekin = 5.23528120841798 | erot = 3.74023330973858 | epot = -14.6039864311642 | etot = -5.62847191300765 -249000 ekin = 5.21260078435232 | erot = 3.83729795660013 | epot = -14.6783706538235 | etot = -5.62847191287108 -250000 ekin = 5.17839081250377 | erot = 3.9274900033362 | epot = -14.7343527284458 | etot = -5.62847191260579 -251000 ekin = 5.13586036334033 | erot = 4.0110834535743 | epot = -14.7754157290643 | etot = -5.6284719121497 -252000 ekin = 5.08918292106526 | erot = 4.09018694184289 | epot = -14.8078417745573 | etot = -5.62847191164914 -253000 ekin = 5.04264218495503 | erot = 4.16759058211673 | epot = -14.8387046782788 | etot = -5.62847191120704 -254000 ekin = 4.99116344078943 | erot = 4.24248912287616 | epot = -14.8621245493479 | etot = -5.62847198568228 -255000 ekin = 4.72637462799754 | erot = 4.24407837663792 | epot = -14.5989249326008 | etot = -5.62847192796534 -256000 ekin = 4.59834109997962 | erot = 4.36369782209853 | epot = -14.5905108364853 | etot = -5.62847191440716 -257000 ekin = 4.77089539877238 | erot = 4.60066315314524 | epot = -15.0000305289775 | etot = -5.62847197705984 -258000 ekin = 4.8570424299005 | erot = 4.66807324376092 | epot = -15.1535875814136 | etot = -5.62847190775215 -259000 ekin = 4.89901811472201 | erot = 4.72718635920946 | epot = -15.2546763808543 | etot = -5.6284719069228 -260000 ekin = 4.94107094739232 | erot = 4.79406863685795 | epot = -15.3636114914084 | etot = -5.62847190715817 -261000 ekin = 4.98242309074786 | erot = 4.86508628581133 | epot = -15.4759812846185 | etot = -5.62847190805928 -262000 ekin = 5.01659840998387 | erot = 4.93871137847814 | epot = -15.5837816973619 | etot = -5.62847190889992 -263000 ekin = 5.03982661194348 | erot = 5.00983839411822 | epot = -15.6781369155683 | etot = -5.62847190950662 -264000 ekin = 5.0473269634971 | erot = 5.07389667598774 | epot = -15.7496955495902 | etot = -5.62847191010535 -265000 ekin = 5.03448807084938 | erot = 5.12688367713197 | epot = -15.7898436586188 | etot = -5.6284719106374 -266000 ekin = 4.9977343895948 | erot = 5.16480683531726 | epot = -15.7910131359604 | etot = -5.62847191104839 -267000 ekin = 4.9350849740613 | erot = 5.18388050750233 | epot = -15.7474373928655 | etot = -5.6284719113019 -268000 ekin = 4.84654531470769 | erot = 5.18063468558991 | epot = -15.6556519116805 | etot = -5.62847191138294 -269000 ekin = 4.73423214274556 | erot = 5.15198859731975 | epot = -15.5146926513545 | etot = -5.62847191128923 -270000 ekin = 4.60224202248444 | erot = 5.09540688817063 | epot = -15.3261208188922 | etot = -5.62847190823709 -271000 ekin = 4.45636876654843 | erot = 5.00923317388348 | epot = -15.0940738481978 | etot = -5.62847190776587 -272000 ekin = 4.30375505735369 | erot = 4.89315778304375 | epot = -14.8253847474932 | etot = -5.62847190709576 -273000 ekin = 4.15244061479806 | erot = 4.74862648123472 | epot = -14.5295390022931 | etot = -5.62847190626036 -274000 ekin = 4.01137482334333 | erot = 4.57896672456557 | epot = -14.2188134532218 | etot = -5.62847190531292 -275000 ekin = 3.87388872892464 | erot = 4.38950805795244 | epot = -13.8918687169895 | etot = -5.6284719301124 -276000 ekin = 3.7082814835016 | erot = 4.18975567950172 | epot = -13.5265090654672 | etot = -5.62847190246385 -277000 ekin = 3.7402518794014 | erot = 3.98894405210621 | epot = -13.3576678645653 | etot = -5.6284719330577 -278000 ekin = 3.74221760775357 | erot = 3.7703854369202 | epot = -13.1410749479138 | etot = -5.62847190324001 -279000 ekin = 3.75220115766677 | erot = 3.5579033181483 | epot = -12.938576379456 | etot = -5.6284719036409 -280000 ekin = 3.77561814014463 | erot = 3.3578165449272 | epot = -12.7619065883795 | etot = -5.62847190330772 -281000 ekin = 3.81272927484692 | erot = 3.17409695196483 | epot = -12.6152981298176 | etot = -5.62847190300587 -282000 ekin = 3.86501988036713 | erot = 3.00952640155182 | epot = -12.503018184206 | etot = -5.62847190228705 -283000 ekin = 3.9362890040686 | erot = 2.86613168182077 | epot = -12.4308925881252 | etot = -5.62847190223582 -284000 ekin = 4.02702703050248 | erot = 2.74480306500238 | epot = -12.4003019979014 | etot = -5.62847190239652 -285000 ekin = 4.14139706639939 | erot = 2.64599110157981 | epot = -12.4158600691656 | etot = -5.62847190118639 -286000 ekin = 4.28525774918125 | erot = 2.56950762489294 | epot = -12.4832372763209 | etot = -5.62847190224672 -287000 ekin = 4.44987555795525 | erot = 2.5149381006836 | epot = -12.5932855609563 | etot = -5.62847190231741 -288000 ekin = 4.63520922264803 | erot = 2.48100112555659 | epot = -12.744682251547 | etot = -5.62847190334237 -289000 ekin = 4.83125797005639 | erot = 2.46527241539591 | epot = -12.9250022896872 | etot = -5.62847190423491 -290000 ekin = 5.02763799219549 | erot = 2.46542435681899 | epot = -13.1215342541 | etot = -5.6284719050855 -291000 ekin = 5.21465468575924 | erot = 2.47913524144599 | epot = -13.3222618329691 | etot = -5.62847190576391 -292000 ekin = 5.3847234879029 | erot = 2.50416430329084 | epot = -13.517359697432 | etot = -5.62847190623821 -293000 ekin = 5.53302487062993 | erot = 2.53823701976372 | epot = -13.6997337969552 | etot = -5.6284719065615 -294000 ekin = 5.65718701899563 | erot = 2.57877496353037 | epot = -13.8644338893367 | etot = -5.62847190681068 -295000 ekin = 5.75652780496736 | erot = 2.62269919784114 | epot = -14.0076989098374 | etot = -5.62847190702888 -296000 ekin = 5.83139499491576 | erot = 2.66652171228997 | epot = -14.1263886144134 | etot = -5.62847190720766 -297000 ekin = 5.88282356332315 | erot = 2.70675614330105 | epot = -14.2180516139345 | etot = -5.62847190731032 -298000 ekin = 5.91239748765354 | erot = 2.74048494300751 | epot = -14.28135433797 | etot = -5.62847190730891 -299000 ekin = 5.92208198046629 | erot = 2.7658529930204 | epot = -14.316406880692 | etot = -5.62847190720535 -300000 ekin = 5.91390942018959 | erot = 2.78233336188536 | epot = -14.3247146891001 | etot = -5.62847190702514 -301000 ekin = 5.88962133511467 | erot = 2.79074353675826 | epot = -14.3088367786671 | etot = -5.62847190679412 -302000 ekin = 5.85048781421153 | erot = 2.79307875791624 | epot = -14.2720384786503 | etot = -5.62847190652251 -303000 ekin = 5.79743517877201 | erot = 2.79223225552499 | epot = -14.2181393405065 | etot = -5.62847190620952 -304000 ekin = 5.73124340760714 | erot = 2.79262915089218 | epot = -14.1523444641626 | etot = -5.6284719056633 -305000 ekin = 5.65258268469942 | erot = 2.79940899091102 | epot = -14.0804635809916 | etot = -5.6284719053812 -306000 ekin = 5.56254653523126 | erot = 2.81503734235127 | epot = -14.0060557827405 | etot = -5.62847190515797 -307000 ekin = 5.46251129680734 | erot = 2.84075892386061 | epot = -13.9317421257017 | etot = -5.6284719050337 -308000 ekin = 5.35391293499779 | erot = 2.87633235164085 | epot = -13.8587171916706 | etot = -5.62847190503193 -309000 ekin = 5.2380500741146 | erot = 2.9199694072312 | epot = -13.7864913863811 | etot = -5.6284719050353 -310000 ekin = 5.11613875822227 | erot = 2.96880482959777 | epot = -13.7134154931058 | etot = -5.62847190528572 -311000 ekin = 4.98925852659027 | erot = 3.01839769775414 | epot = -13.6361281298119 | etot = -5.62847190546746 -312000 ekin = 4.85867326621938 | erot = 3.06421411593107 | epot = -13.5513592877722 | etot = -5.62847190562172 -313000 ekin = 4.7258511266702 | erot = 3.1023659032956 | epot = -13.4566889356293 | etot = -5.62847190566349 -314000 ekin = 4.59293421045906 | erot = 3.13002199528668 | epot = -13.3514281113023 | etot = -5.62847190555656 -315000 ekin = 4.4627066997121 | erot = 3.1458895038724 | epot = -13.2370681089019 | etot = -5.62847190531736 -316000 ekin = 4.33845457033799 | erot = 3.1501698931791 | epot = -13.1170963685019 | etot = -5.62847190498479 -317000 ekin = 4.22370149066824 | erot = 3.14429402986985 | epot = -12.9964674251447 | etot = -5.62847190460657 -318000 ekin = 4.12188681800263 | erot = 3.13056754977998 | epot = -12.8809262720081 | etot = -5.62847190422546 -319000 ekin = 4.03607214171397 | erot = 3.11184182787036 | epot = -12.7763858734547 | etot = -5.62847190387036 -320000 ekin = 3.96873641008349 | erot = 3.09128048611739 | epot = -12.6884887997534 | etot = -5.62847190355248 -321000 ekin = 3.92167797368866 | erot = 3.07226107993941 | epot = -12.6224109568985 | etot = -5.6284719032704 -322000 ekin = 3.89600971422094 | erot = 3.05833648374314 | epot = -12.5828181009917 | etot = -5.62847190302759 -323000 ekin = 3.89216326551481 | erot = 3.05323078719935 | epot = -12.5738659555504 | etot = -5.62847190283626 -324000 ekin = 3.90971752720339 | erot = 3.06065920136955 | epot = -12.5988486315721 | etot = -5.62847190299919 -325000 ekin = 3.94474197766764 | erot = 3.08325557841874 | epot = -12.6564694593348 | etot = -5.62847190324846 -326000 ekin = 3.99225791211204 | erot = 3.12131666195002 | epot = -12.7420464778336 | etot = -5.62847190377152 -327000 ekin = 4.04715751818241 | erot = 3.17277573872173 | epot = -12.8484051614778 | etot = -5.62847190457363 -328000 ekin = 4.10306827948992 | erot = 3.23289809100065 | epot = -12.9644382760915 | etot = -5.6284719056009 -329000 ekin = 4.15294077796389 | erot = 3.29460254685397 | epot = -13.0760152314918 | etot = -5.62847190667399 -330000 ekin = 4.19046086377944 | erot = 3.34957314357915 | epot = -13.1685059148607 | etot = -5.62847190750214 -331000 ekin = 4.2118793670419 | erot = 3.38989153265597 | epot = -13.2302428076658 | etot = -5.62847190796793 -332000 ekin = 4.21589857653174 | erot = 3.41075094374202 | epot = -13.2551214281287 | etot = -5.62847190785492 -333000 ekin = 4.20485265999827 | erot = 3.41174399824639 | epot = -13.2450685654392 | etot = -5.62847190719455 -334000 ekin = 4.1843536827594 | erot = 3.39692225044426 | epot = -13.2097478393623 | etot = -5.6284719061587 -335000 ekin = 4.16205455861251 | erot = 3.37367623594548 | epot = -13.1642026995451 | etot = -5.62847190498714 -336000 ekin = 4.1460949142031 | erot = 3.3509330966684 | epot = -13.1254999147759 | etot = -5.62847190390443 -337000 ekin = 4.14364358930878 | erot = 3.33736964606301 | epot = -13.1094851384434 | etot = -5.62847190307165 -338000 ekin = 4.15982493122452 | erot = 3.33968220643248 | epot = -13.1279790403876 | etot = -5.6284719027306 -339000 ekin = 4.19714166715088 | erot = 3.36120406394892 | epot = -13.1868176337066 | etot = -5.62847190260677 -340000 ekin = 4.25518474380122 | erot = 3.4039445653472 | epot = -13.2876012119478 | etot = -5.62847190279942 -341000 ekin = 4.33079125359022 | erot = 3.46797257818314 | epot = -13.4272357350123 | etot = -5.62847190323897 -342000 ekin = 4.41854745257256 | erot = 3.55173943759823 | epot = -13.5987587940178 | etot = -5.62847190384704 -343000 ekin = 4.51153864836906 | erot = 3.65250494550473 | epot = -13.7925154984214 | etot = -5.62847190454758 -344000 ekin = 4.60219231316278 | erot = 3.76671918647694 | epot = -13.997383404895 | etot = -5.62847190525523 -345000 ekin = 4.68312343518434 | erot = 3.89042211424212 | epot = -14.2020174553304 | etot = -5.62847190590392 -346000 ekin = 4.74786790538395 | erot = 4.01955036383398 | epot = -14.3958901756605 | etot = -5.62847190644256 -347000 ekin = 4.79150376885031 | erot = 4.15019529883626 | epot = -14.570170974482 | etot = -5.62847190679546 -348000 ekin = 4.81117855584605 | erot = 4.27877359763711 | epot = -14.7184240605328 | etot = -5.62847190704966 -349000 ekin = 4.80564918858633 | erot = 4.40205662691615 | epot = -14.8361777226707 | etot = -5.62847190716826 -350000 ekin = 4.77545945328664 | erot = 4.51714564004611 | epot = -14.9210770005263 | etot = -5.62847190719351 -351000 ekin = 4.72262273321912 | erot = 4.62116010887816 | epot = -14.9722547493018 | etot = -5.62847190720455 -352000 ekin = 4.65007958814178 | erot = 4.71078593020453 | epot = -14.9893374256266 | etot = -5.62847190728032 -353000 ekin = 4.56109157465487 | erot = 4.78180335583479 | epot = -14.9713668379528 | etot = -5.62847190746318 -354000 ekin = 4.45876151246763 | erot = 4.82895979647041 | epot = -14.9161932166616 | etot = -5.62847190772354 -355000 ekin = 4.34584612945812 | erot = 4.84663553108592 | epot = -14.8209535684691 | etot = -5.62847190792508 -356000 ekin = 4.22495470321296 | erot = 4.83038190908695 | epot = -14.6838085201897 | etot = -5.62847190788983 -357000 ekin = 4.09903296595125 | erot = 4.77873075093683 | epot = -14.5062356243708 | etot = -5.62847190748272 -358000 ekin = 3.97178667556286 | erot = 4.69444561049642 | epot = -14.2947041927689 | etot = -5.62847190670957 -359000 ekin = 3.8476729892966 | erot = 4.58431182213742 | epot = -14.0604567171869 | etot = -5.6284719057529 -360000 ekin = 3.73136439808726 | erot = 4.45746613157886 | epot = -13.8173024344245 | etot = -5.6284719047584 -361000 ekin = 3.62758093165404 | erot = 4.32379064505613 | epot = -13.5798434807421 | etot = -5.62847190403191 -362000 ekin = 3.54294892306447 | erot = 4.19358097114755 | epot = -13.3650017978897 | etot = -5.62847190367769 -363000 ekin = 3.47837311691063 | erot = 4.07207692082534 | epot = -13.1789219412937 | etot = -5.62847190355768 -364000 ekin = 3.43225009805705 | erot = 3.96193194141938 | epot = -13.0226539430639 | etot = -5.62847190358748 -365000 ekin = 3.40198388463041 | erot = 3.86460642705461 | epot = -12.8950622153704 | etot = -5.62847190368535 -366000 ekin = 3.38451833851882 | erot = 3.78104622244732 | epot = -12.7940364647476 | etot = -5.62847190378146 -367000 ekin = 3.37682483157754 | erot = 3.71218000857372 | epot = -12.7174767439928 | etot = -5.62847190384158 -368000 ekin = 3.37625204138126 | erot = 3.65912147822725 | epot = -12.6638454234616 | etot = -5.62847190385309 -369000 ekin = 3.38074636726359 | erot = 3.62312680344336 | epot = -12.6323450745323 | etot = -5.62847190382536 -370000 ekin = 3.38894636698295 | erot = 3.60538856636925 | epot = -12.6228068371721 | etot = -5.62847190381985 -371000 ekin = 3.40011634059559 | erot = 3.6067233363779 | epot = -12.6353115807203 | etot = -5.62847190374679 -372000 ekin = 3.41430323562447 | erot = 3.62748920223736 | epot = -12.6702643415601 | etot = -5.62847190369825 -373000 ekin = 3.43217624795184 | erot = 3.66740997408352 | epot = -12.7280581255783 | etot = -5.62847190354296 -374000 ekin = 3.45538314685729 | erot = 3.72532070766163 | epot = -12.8091757581464 | etot = -5.62847190362742 -375000 ekin = 3.48458983102994 | erot = 3.79950576965856 | epot = -12.9125675044443 | etot = -5.62847190375577 -376000 ekin = 3.51994630863055 | erot = 3.88772077541103 | epot = -13.0361389879669 | etot = -5.62847190392536 -377000 ekin = 3.56162263238966 | erot = 3.98718032086514 | epot = -13.1772748573483 | etot = -5.62847190409348 -378000 ekin = 3.61009229018706 | erot = 4.09470007581098 | epot = -13.3332642703023 | etot = -5.62847190430421 -379000 ekin = 3.66621939251756 | erot = 4.20668278515704 | epot = -13.5013740821171 | etot = -5.6284719044425 -380000 ekin = 3.73222313434711 | erot = 4.31893025305218 | epot = -13.6796252922782 | etot = -5.6284719048789 -381000 ekin = 3.80656943723105 | erot = 4.42661769094334 | epot = -13.8616590336251 | etot = -5.62847190545074 -382000 ekin = 3.88594558525596 | erot = 4.52459411505487 | epot = -14.0390116063945 | etot = -5.62847190608362 -383000 ekin = 3.96695089999006 | erot = 4.6074743389479 | epot = -14.2028971456622 | etot = -5.6284719067242 -384000 ekin = 4.04619645067071 | erot = 4.66967915257488 | epot = -14.3443475105423 | etot = -5.62847190729674 -385000 ekin = 4.12092029136871 | erot = 4.70599192062502 | epot = -14.4553841196635 | etot = -5.62847190766981 -386000 ekin = 4.18945537162048 | erot = 4.71237691681024 | epot = -14.5303041965371 | etot = -5.6284719081064 -387000 ekin = 4.24770733744385 | erot = 4.68531871644071 | epot = -14.5614979619391 | etot = -5.62847190805457 -388000 ekin = 4.29400518231676 | erot = 4.62433064765631 | epot = -14.5468077376841 | etot = -5.62847190771105 -389000 ekin = 4.32973751034707 | erot = 4.53230747815749 | epot = -14.4905168956691 | etot = -5.62847190716457 -390000 ekin = 4.35696496431921 | erot = 4.41432356915973 | epot = -14.3997604400478 | etot = -5.62847190656889 -391000 ekin = 4.37768888460159 | erot = 4.27672755001584 | epot = -14.2828883405545 | etot = -5.62847190593708 -392000 ekin = 4.39398588700028 | erot = 4.12625191225844 | epot = -14.1487097046389 | etot = -5.62847190538021 -393000 ekin = 4.40738241117469 | erot = 3.96936593196301 | epot = -14.0052202479613 | etot = -5.62847190482363 -394000 ekin = 4.41937568154892 | erot = 3.81285278687849 | epot = -13.8607003730906 | etot = -5.62847190466318 -395000 ekin = 4.42988768163888 | erot = 3.66065946576215 | epot = -13.7190190519324 | etot = -5.62847190453133 -396000 ekin = 4.43847476588974 | erot = 3.51525603215528 | epot = -13.5822027024369 | etot = -5.62847190439185 -397000 ekin = 4.44517728396978 | erot = 3.3789151277788 | epot = -13.4525643159655 | etot = -5.62847190421697 -398000 ekin = 4.45064950026053 | erot = 3.25392386318775 | epot = -13.333045267445 | etot = -5.62847190399669 -399000 ekin = 4.45613851377508 | erot = 3.1426965188145 | epot = -13.2273069363885 | etot = -5.62847190379889 -400000 ekin = 4.46297608305882 | erot = 3.04745583064984 | epot = -13.1389038172541 | etot = -5.62847190354543 -401000 ekin = 4.4727554600185 | erot = 2.97053701410719 | epot = -13.0717643774856 | etot = -5.62847190335986 -402000 ekin = 4.48672336701126 | erot = 2.91396522579777 | epot = -13.0291604961498 | etot = -5.62847190334076 -403000 ekin = 4.50482841072425 | erot = 2.87870251809156 | epot = -13.0120028324313 | etot = -5.62847190361552 -404000 ekin = 4.52484325730512 | erot = 2.86379686214208 | epot = -13.0171120236989 | etot = -5.62847190425173 -405000 ekin = 4.54178669953347 | erot = 2.865351205685 | epot = -13.0356098106956 | etot = -5.62847190547714 -406000 ekin = 4.54812186977296 | erot = 2.87565623453583 | epot = -13.0522500109057 | etot = -5.62847190659687 -407000 ekin = 4.53567765662224 | erot = 2.88781666333792 | epot = -13.0519662273823 | etot = -5.6284719074221 -408000 ekin = 4.4980683987241 | erot = 2.89717319275447 | epot = -13.0237134991285 | etot = -5.62847190764996 -409000 ekin = 4.43289041825228 | erot = 2.90293173430014 | epot = -12.9642940598285 | etot = -5.62847190727608 -410000 ekin = 4.34222243511571 | erot = 2.907845717641 | epot = -12.8785400593029 | etot = -5.62847190654618 -411000 ekin = 4.23122328981815 | erot = 2.91632332330752 | epot = -12.7760185189212 | etot = -5.62847190579552 -412000 ekin = 4.10591302468899 | erot = 2.93234263226303 | epot = -12.6667275621878 | etot = -5.62847190523582 -413000 ekin = 3.97147909136044 | erot = 2.95826875338062 | epot = -12.5582197496474 | etot = -5.62847190490633 -414000 ekin = 3.83169645328768 | erot = 2.9948721544054 | epot = -12.4550405124367 | etot = -5.62847190474364 -415000 ekin = 3.6891555688651 | erot = 3.04191716153679 | epot = -12.3595446350677 | etot = -5.62847190466582 -416000 ekin = 3.54575553257446 | erot = 3.09878213613395 | epot = -12.273009573321 | etot = -5.62847190461262 -417000 ekin = 3.4031527114646 | erot = 3.16484246791805 | epot = -12.1964670839352 | etot = -5.62847190455257 -418000 ekin = 3.2630625387357 | erot = 3.23960054554213 | epot = -12.1311349887514 | etot = -5.62847190447353 -419000 ekin = 3.12743539446411 | erot = 3.32265867811468 | epot = -12.0785659769522 | etot = -5.62847190437341 -420000 ekin = 2.99854685248433 | erot = 3.41362396345561 | epot = -12.0406427201965 | etot = -5.62847190425657 -421000 ekin = 2.8790171249261 | erot = 3.51197880379119 | epot = -12.0194678328541 | etot = -5.62847190413685 -422000 ekin = 2.77174596052497 | erot = 3.61690112203241 | epot = -12.0171189865995 | etot = -5.6284719040421 -423000 ekin = 2.67973794664943 | erot = 3.72700827485983 | epot = -12.0352181255247 | etot = -5.62847190401542 -424000 ekin = 2.60579870928978 | erot = 3.84002717527953 | epot = -12.0742977886825 | etot = -5.62847190411323 -425000 ekin = 2.55208954527813 | erot = 3.95244167892761 | epot = -12.1330031286051 | etot = -5.62847190439931 -426000 ekin = 2.51954653045088 | erot = 4.05920212806556 | epot = -12.2072205634469 | etot = -5.62847190493043 -427000 ekin = 2.50725893891138 | erot = 4.15363681829288 | epot = -12.2893676629198 | etot = -5.62847190571556 -428000 ekin = 2.51210485175689 | erot = 4.22782399613665 | epot = -12.3684007545436 | etot = -5.62847190665006 -429000 ekin = 2.52911833233697 | erot = 4.2737736907183 | epot = -12.4313639305362 | etot = -5.6284719074809 -430000 ekin = 2.55284926701683 | erot = 4.28551618826417 | epot = -12.4668373631705 | etot = -5.62847190788946 -431000 ekin = 2.57924139420927 | erot = 4.26142412036794 | epot = -12.4691374222607 | etot = -5.6284719076835 -432000 ekin = 2.60692475467972 | erot = 4.20541068246265 | epot = -12.44080734408 | etot = -5.62847190693765 -433000 ekin = 2.63712842983791 | erot = 4.12604912501302 | epot = -12.3916494607872 | etot = -5.62847190593631 -434000 ekin = 2.67245542242985 | erot = 4.03405948921243 | epot = -12.3349868166314 | etot = -5.6284719049891 -435000 ekin = 2.71543854641989 | erot = 3.93961255970565 | epot = -12.2835230104102 | etot = -5.62847190428466 -436000 ekin = 2.76760991343227 | erot = 3.85063248522813 | epot = -12.2467143025376 | etot = -5.62847190387721 -437000 ekin = 2.8292051567323 | erot = 3.77223859649821 | epot = -12.2299156569577 | etot = -5.62847190372722 -438000 ekin = 2.89929820060249 | erot = 3.7070750997431 | epot = -12.2348452041141 | etot = -5.62847190376851 -439000 ekin = 2.97609334156584 | erot = 3.6559037238806 | epot = -12.2604689693874 | etot = -5.62847190394097 -440000 ekin = 3.05720906613854 | erot = 3.61815200782747 | epot = -12.303832978167 | etot = -5.62847190420102 -441000 ekin = 3.1398967282964 | erot = 3.59232302398487 | epot = -12.3606916567996 | etot = -5.62847190451835 -442000 ekin = 3.22119927519208 | erot = 3.57626892518812 | epot = -12.4259401052542 | etot = -5.62847190487397 -443000 ekin = 3.29807867302421 | erot = 3.5673797299487 | epot = -12.4939303082205 | etot = -5.6284719052476 -444000 ekin = 3.36753883944261 | erot = 3.56276348926376 | epot = -12.5587742343254 | etot = -5.62847190561903 -445000 ekin = 3.42676046581308 | erot = 3.55942025918125 | epot = -12.6146526309603 | etot = -5.62847190596595 -446000 ekin = 3.47324383647127 | erot = 3.55443462308419 | epot = -12.6561503658249 | etot = -5.62847190626945 -447000 ekin = 3.50497354376538 | erot = 3.54511419619435 | epot = -12.6785596464668 | etot = -5.62847190650708 -448000 ekin = 3.5205621308358 | erot = 3.52974100710101 | epot = -12.6787750444576 | etot = -5.6284719065208 -449000 ekin = 3.51939696591144 | erot = 3.50705904511163 | epot = -12.654927917629 | etot = -5.62847190660589 -450000 ekin = 3.50164536053703 | erot = 3.47565071066306 | epot = -12.6057679778004 | etot = -5.62847190660035 -451000 ekin = 3.4682479070786 | erot = 3.43472151203002 | epot = -12.5314413256108 | etot = -5.62847190650218 -452000 ekin = 3.42090312736728 | erot = 3.38414558729872 | epot = -12.4335206209786 | etot = -5.62847190631264 -453000 ekin = 3.36201791828429 | erot = 3.32449206046017 | epot = -12.3149818847815 | etot = -5.62847190603699 -454000 ekin = 3.29463316060487 | erot = 3.25701739819663 | epot = -12.1801224644864 | etot = -5.6284719056849 -455000 ekin = 3.2223327489859 | erot = 3.18360703277374 | epot = -12.0344116870298 | etot = -5.62847190527019 -456000 ekin = 3.14914248628389 | erot = 3.1066699219853 | epot = -11.8842843130808 | etot = -5.62847190481165 -457000 ekin = 3.0793973717258 | erot = 3.02894564058875 | epot = -11.7368149166548 | etot = -5.62847190434023 -458000 ekin = 3.01756413267452 | erot = 2.95322108562799 | epot = -11.5992571221551 | etot = -5.62847190385259 -459000 ekin = 2.96810632523009 | erot = 2.88249754736279 | epot = -11.4790757759985 | etot = -5.62847190340562 -460000 ekin = 2.93513889002095 | erot = 2.81955267520888 | epot = -11.3831634682652 | etot = -5.6284719030354 -461000 ekin = 2.92205746387525 | erot = 2.7666923490783 | epot = -11.3172217157336 | etot = -5.62847190278005 -462000 ekin = 2.93114290149457 | erot = 2.72556812595561 | epot = -11.2851829301233 | etot = -5.6284719026731 -463000 ekin = 2.96319319679395 | erot = 2.69703193761103 | epot = -11.288697037142 | etot = -5.62847190273704 -464000 ekin = 3.01726238568113 | erot = 2.68105615129806 | epot = -11.3267904399551 | etot = -5.62847190297594 -465000 ekin = 3.09058398931695 | erot = 2.67674994758621 | epot = -11.3958058402738 | etot = -5.62847190337063 -466000 ekin = 3.17872270899957 | erot = 2.68248866699804 | epot = -11.489683279879 | etot = -5.62847190388135 -467000 ekin = 3.27594114495932 | erot = 2.69614045585002 | epot = -11.6005535052649 | etot = -5.6284719044556 -468000 ekin = 3.37571282133761 | erot = 2.71534026239567 | epot = -11.7195249887735 | etot = -5.6284719050402 -469000 ekin = 3.47128178262778 | erot = 2.7377467976262 | epot = -11.8375004858446 | etot = -5.62847190559065 -470000 ekin = 3.55617737699106 | erot = 2.76123628660843 | epot = -11.9458855696743 | etot = -5.62847190607478 -471000 ekin = 3.62463309399701 | erot = 2.78402790003451 | epot = -12.0371329005012 | etot = -5.62847190646968 -472000 ekin = 3.67190559892461 | erot = 2.80477124778385 | epot = -12.1051487534659 | etot = -5.62847190675745 -473000 ekin = 3.69451868440951 | erot = 2.82263116140768 | epot = -12.145621752738 | etot = -5.62847190692085 -474000 ekin = 3.69045746331418 | erot = 2.83737882568526 | epot = -12.1563081959457 | etot = -5.62847190694629 -475000 ekin = 3.65932116350768 | erot = 2.84946541726958 | epot = -12.1372584876029 | etot = -5.62847190682564 -476000 ekin = 3.60242486138673 | erot = 2.8600401649875 | epot = -12.0909369329348 | etot = -5.62847190656053 -477000 ekin = 3.52282746240149 | erot = 2.87088465735749 | epot = -12.0221840259214 | etot = -5.62847190616243 -478000 ekin = 3.42525452630285 | erot = 2.88424967270373 | epot = -11.9379761046732 | etot = -5.62847190566661 -479000 ekin = 3.31588349739548 | erot = 2.90254646896433 | epot = -11.8469018714766 | etot = -5.62847190511681 -480000 ekin = 3.2019294924653 | erot = 2.92801081390987 | epot = -11.7584122109543 | etot = -5.62847190457915 -481000 ekin = 3.0910210684156 | erot = 2.96227510040754 | epot = -11.6817680729574 | etot = -5.62847190413424 -482000 ekin = 2.99039932402286 | erot = 3.0059083936905 | epot = -11.6247796215779 | etot = -5.62847190386453 -483000 ekin = 2.90605693345808 | erot = 3.05799802963961 | epot = -11.592526866934 | etot = -5.62847190383634 -484000 ekin = 2.84200171525942 | erot = 3.11586840863149 | epot = -11.5863420279703 | etot = -5.62847190407938 -485000 ekin = 2.81072036470051 | erot = 3.03665546467488 | epot = -11.4758477219126 | etot = -5.62847189253722 -486000 ekin = 2.99172671788758 | erot = 2.89028588608681 | epot = -11.5104845147026 | etot = -5.62847191072822 -487000 ekin = 3.04661020884121 | erot = 2.89516257154487 | epot = -11.570244686021 | etot = -5.62847190563488 -488000 ekin = 3.02813445463 | erot = 2.9175581417469 | epot = -11.5741645019129 | etot = -5.62847190553598 -489000 ekin = 3.02918173190651 | erot = 2.94703274341716 | epot = -11.6046863809266 | etot = -5.62847190560288 -490000 ekin = 3.04920929976127 | erot = 2.98299921438025 | epot = -11.6606804199631 | etot = -5.62847190582156 -491000 ekin = 3.08564623422967 | erot = 3.02458607701 | epot = -11.7387042173596 | etot = -5.62847190611991 -492000 ekin = 3.13426650215683 | erot = 3.07113014036604 | epot = -11.8338685489617 | etot = -5.62847190643878 -493000 ekin = 3.19024782356761 | erot = 3.12246736374655 | epot = -11.9411870939609 | etot = -5.62847190664674 -494000 ekin = 3.24418110402754 | erot = 3.17757093524548 | epot = -12.0502240477908 | etot = -5.62847200851778 -495000 ekin = 3.12930691885668 | erot = 3.12025770002207 | epot = -11.8780365337095 | etot = -5.62847191483072 -496000 ekin = 3.38154400854628 | erot = 3.12702216680309 | epot = -12.1370381395603 | etot = -5.6284719642109 -497000 ekin = 3.53796334303899 | erot = 3.21345240183637 | epot = -12.3798876661138 | etot = -5.62847192123843 -498000 ekin = 3.54725242244754 | erot = 3.3127481569391 | epot = -12.4884725006426 | etot = -5.62847192125599 -499000 ekin = 3.54686752392577 | erot = 3.42936350670757 | epot = -12.6047029519806 | etot = -5.6284719213473 -500000 ekin = 3.53611629144012 | erot = 3.5621447184836 | epot = -12.7267329314377 | etot = -5.62847192151396 -501000 ekin = 3.51474019583912 | erot = 3.70831240062115 | epot = -12.8515245182196 | etot = -5.62847192175937 -502000 ekin = 3.48291543616965 | erot = 3.86351597857756 | epot = -12.9749033367392 | etot = -5.62847192199196 -503000 ekin = 3.44167367984362 | erot = 4.02200657194786 | epot = -13.0921521741401 | etot = -5.62847192234864 -504000 ekin = 3.39166561938215 | erot = 4.17733332041883 | epot = -13.1974708625427 | etot = -5.62847192274173 -505000 ekin = 3.33344269451075 | erot = 4.32266370126612 | epot = -13.2845783189097 | etot = -5.62847192313282 -506000 ekin = 3.26726906279832 | erot = 4.45157764163063 | epot = -13.3473186278291 | etot = -5.62847192340013 -507000 ekin = 3.19388361649876 | erot = 4.55898983228577 | epot = -13.3813453722705 | etot = -5.62847192348593 -508000 ekin = 3.11462724049333 | erot = 4.64207406471296 | epot = -13.3851732285416 | etot = -5.62847192333527 -509000 ekin = 3.03154551890378 | erot = 4.7008320264318 | epot = -13.3608494682921 | etot = -5.62847192295648 -510000 ekin = 2.94513058611812 | erot = 4.73730594221542 | epot = -13.3109084508205 | etot = -5.62847192248693 -511000 ekin = 2.85640718494606 | erot = 4.75516581382221 | epot = -13.2400449206904 | etot = -5.62847192192215 -512000 ekin = 2.76854482525136 | erot = 4.75962991523102 | epot = -13.1566466618477 | etot = -5.62847192136531 -513000 ekin = 2.68465921483057 | erot = 4.75599513194296 | epot = -13.0691262676726 | etot = -5.6284719208991 -514000 ekin = 2.60745568314055 | erot = 4.74870168659942 | epot = -12.9846292903236 | etot = -5.62847192058367 -515000 ekin = 2.53899080263876 | erot = 4.74082869238932 | epot = -12.9082914154344 | etot = -5.62847192040632 -516000 ekin = 2.48057862896529 | erot = 4.73416754063632 | epot = -12.8432180899589 | etot = -5.62847192035728 -517000 ekin = 2.43281299020053 | erot = 4.72933651073047 | epot = -12.7906214213348 | etot = -5.62847192040378 -518000 ekin = 2.39567246200523 | erot = 4.72611868195825 | epot = -12.7502630644689 | etot = -5.62847192050539 -519000 ekin = 2.36868008077252 | erot = 4.72386163460167 | epot = -12.7210136359953 | etot = -5.62847192062108 -520000 ekin = 2.35109068031693 | erot = 4.72186744279644 | epot = -12.7014300438287 | etot = -5.6284719207153 -521000 ekin = 2.34207426124088 | erot = 4.71970227703855 | epot = -12.6902484590462 | etot = -5.62847192076676 -522000 ekin = 2.34085858396855 | erot = 4.71735113731658 | epot = -12.6866816420588 | etot = -5.62847192077371 -523000 ekin = 2.34541603965411 | erot = 4.65571671269724 | epot = -12.6296046828338 | etot = -5.62847193048247 -524000 ekin = 2.39460269540065 | erot = 4.54409239676948 | epot = -12.5671670124494 | etot = -5.62847192027929 -525000 ekin = 2.51755565348139 | erot = 4.49060445326918 | epot = -12.6366320324754 | etot = -5.62847192572488 -526000 ekin = 2.63891940339899 | erot = 4.49670026132054 | epot = -12.7640916025052 | etot = -5.62847193778565 -527000 ekin = 2.6813055707917 | erot = 4.50503337381134 | epot = -12.8148108746973 | etot = -5.62847193009429 -528000 ekin = 2.71450795011646 | erot = 4.51098798634719 | epot = -12.8539678666578 | etot = -5.62847193019411 -529000 ekin = 2.74727192395392 | erot = 4.51402301147703 | epot = -12.8897668656952 | etot = -5.62847193026422 -530000 ekin = 2.77952118315639 | erot = 4.51256666257021 | epot = -12.9205597760171 | etot = -5.62847193029047 -531000 ekin = 2.81130699780534 | erot = 4.50555264770546 | epot = -12.94533157578 | etot = -5.62847193026921 -532000 ekin = 2.8427455322915 | erot = 4.49253106983453 | epot = -12.9637485323352 | etot = -5.62847193020913 -533000 ekin = 2.8739331377113 | erot = 4.47361780236023 | epot = -12.9760228702018 | etot = -5.62847193013024 -534000 ekin = 2.90486933808867 | erot = 4.44928844618011 | epot = -12.9826297143247 | etot = -5.62847193005592 -535000 ekin = 2.93541519866179 | erot = 4.42010482066211 | epot = -12.9839919493258 | etot = -5.62847193000187 -536000 ekin = 2.96529830148253 | erot = 4.38649798396238 | epot = -12.9802682154175 | etot = -5.62847192997261 -537000 ekin = 2.99415467151137 | erot = 4.34867665836684 | epot = -12.9713032598312 | etot = -5.62847192995302 -538000 ekin = 3.02158801649141 | erot = 4.30669342609836 | epot = -12.9567533725424 | etot = -5.62847192995266 -539000 ekin = 3.04722844372971 | erot = 4.26048951905113 | epot = -12.9361898927295 | etot = -5.6284719299487 -540000 ekin = 3.07077963643188 | erot = 4.21000980478769 | epot = -12.9092613711513 | etot = -5.62847192993171 -541000 ekin = 3.09204730615951 | erot = 4.1553506158546 | epot = -12.8758698519111 | etot = -5.62847192989701 -542000 ekin = 3.11094831332664 | erot = 4.09682671838313 | epot = -12.8362469615538 | etot = -5.62847192984404 -543000 ekin = 3.12750284881959 | erot = 4.03499383130505 | epot = -12.7909686099003 | etot = -5.62847192977567 -544000 ekin = 3.14181233917185 | erot = 3.97062692619834 | epot = -12.740911195071 | etot = -5.6284719297008 -545000 ekin = 3.15402369277451 | erot = 3.90462208415743 | epot = -12.6871177065597 | etot = -5.62847192962772 -546000 ekin = 3.16427777376711 | erot = 3.83809465726173 | epot = -12.6308443605884 | etot = -5.62847192955952 -547000 ekin = 3.17263245314557 | erot = 3.77248542235981 | epot = -12.5735898050378 | etot = -5.62847192953238 -548000 ekin = 3.17905114127096 | erot = 3.70842416473845 | epot = -12.5159472355489 | etot = -5.62847192953947 -549000 ekin = 3.18335924851634 | erot = 3.64619443421479 | epot = -12.4580256122707 | etot = -5.6284719295396 -550000 ekin = 3.18506506659006 | erot = 3.58603484426971 | epot = -12.3995718405133 | etot = -5.62847192965355 -551000 ekin = 3.18354118865114 | erot = 3.52751972612761 | epot = -12.339532844571 | etot = -5.62847192979223 -552000 ekin = 3.17814056098796 | erot = 3.46973317227236 | epot = -12.2763456631941 | etot = -5.62847192993373 -553000 ekin = 3.16816249046617 | erot = 3.41187716291749 | epot = -12.2085115834286 | etot = -5.62847193004495 -554000 ekin = 3.15297464055059 | erot = 3.3536338689097 | epot = -12.1350804395488 | etot = -5.62847193008849 -555000 ekin = 3.13218065540938 | erot = 3.29554931590078 | epot = -12.0562019013401 | etot = -5.62847193002996 -556000 ekin = 3.10581995741923 | erot = 3.239328904532 | epot = -11.973620791798 | etot = -5.62847192984672 -557000 ekin = 3.07457883896461 | erot = 3.18795403306403 | epot = -11.8910048015599 | etot = -5.62847192953126 -558000 ekin = 3.03998262652355 | erot = 3.14553707334849 | epot = -11.813991628982 | etot = -5.62847192910991 -559000 ekin = 3.00450378984156 | erot = 3.11693712835965 | epot = -11.7499128467833 | etot = -5.62847192858208 -560000 ekin = 2.97145203622217 | erot = 3.1075818198538 | epot = -11.7075057840995 | etot = -5.62847192802354 -561000 ekin = 2.94451934101954 | erot = 3.1226726975339 | epot = -11.6956639661186 | etot = -5.62847192756517 -562000 ekin = 2.92714140957828 | erot = 3.16633554921903 | epot = -11.7219488860465 | etot = -5.62847192724921 -563000 ekin = 2.92206147626411 | erot = 3.24077054353436 | epot = -11.791303946999 | etot = -5.62847192720053 -564000 ekin = 2.93031627655366 | erot = 3.3456341095489 | epot = -11.9044223136038 | etot = -5.62847192750128 -565000 ekin = 2.9506871229223 | erot = 3.47751232962104 | epot = -12.0566713806986 | etot = -5.6284719281553 -566000 ekin = 2.97962685521271 | erot = 3.62985521355648 | epot = -12.2379539978956 | etot = -5.6284719291264 -567000 ekin = 3.01171593575608 | erot = 3.79324477337326 | epot = -12.4334326394462 | etot = -5.62847193031686 -568000 ekin = 3.04054477447765 | erot = 3.95610049173114 | epot = -12.6251171977979 | etot = -5.6284719315891 -569000 ekin = 3.05981811079938 | erot = 4.10576505734827 | epot = -12.7940551009318 | etot = -5.62847193278418 -570000 ekin = 3.06446758298878 | erot = 4.22987220710644 | epot = -12.9228117238377 | etot = -5.62847193374246 -571000 ekin = 3.05159191042571 | erot = 4.31782950107407 | epot = -12.9978933458268 | etot = -5.62847193432701 -572000 ekin = 3.02108996841121 | erot = 4.36217384041968 | epot = -13.0117357432802 | etot = -5.62847193444927 -573000 ekin = 2.97589592648261 | erot = 4.35953364446362 | epot = -12.963901505034 | etot = -5.62847193408773 -574000 ekin = 2.92177260949754 | erot = 4.31098813646067 | epot = -12.8612326792579 | etot = -5.6284719332997 -575000 ekin = 2.86675845148244 | erot = 4.22206447601528 | epot = -12.717294857537 | etot = -5.62847193003927 -576000 ekin = 2.82238695047027 | erot = 4.11002108697591 | epot = -12.5608799669646 | etot = -5.62847192951847 -577000 ekin = 2.79586021291389 | erot = 3.98405314230884 | epot = -12.4083852843111 | etot = -5.62847192908835 -578000 ekin = 2.79062678653061 | erot = 3.84816173897011 | epot = -12.2672604543497 | etot = -5.62847192884899 -579000 ekin = 2.8072787676975 | erot = 3.70630768394865 | epot = -12.1420583804789 | etot = -5.62847192883276 -580000 ekin = 2.84308800289758 | erot = 3.56147502219919 | epot = -12.0330349543963 | etot = -5.62847192929951 -581000 ekin = 2.89275945174485 | erot = 3.41677708034905 | epot = -11.9380084614678 | etot = -5.62847192937395 -582000 ekin = 2.94948274103835 | erot = 3.27852635627925 | epot = -11.8564810267612 | etot = -5.62847192944361 -583000 ekin = 3.00600312785704 | erot = 3.1533950786452 | epot = -11.7878701359294 | etot = -5.62847192942714 -584000 ekin = 3.0561587030715 | erot = 3.04800743030949 | epot = -11.7326380626837 | etot = -5.62847192930273 -585000 ekin = 3.09596263912471 | erot = 2.96828908151033 | epot = -11.6927236497277 | etot = -5.62847192909268 -586000 ekin = 3.12407298202873 | erot = 2.91878541588222 | epot = -11.6713303267394 | etot = -5.62847192882846 -587000 ekin = 3.1417461422428 | erot = 2.90225430092797 | epot = -11.6724723717095 | etot = -5.62847192853876 -588000 ekin = 3.15240031625394 | erot = 2.91960613643246 | epot = -11.7004783809487 | etot = -5.62847192826232 -589000 ekin = 3.16081808259797 | erot = 2.97006448175089 | epot = -11.7593544923902 | etot = -5.62847192804131 -590000 ekin = 3.17204827388439 | erot = 3.05134069929102 | epot = -11.8518609010921 | etot = -5.62847192791673 -591000 ekin = 3.19150299842536 | erot = 3.16015018734832 | epot = -11.9801251137674 | etot = -5.6284719279937 -592000 ekin = 3.22264872306185 | erot = 3.29204057519177 | epot = -12.1431612265723 | etot = -5.62847192831868 -593000 ekin = 3.26585695466981 | erot = 3.44092346941487 | epot = -12.3352523529449 | etot = -5.6284719288602 -594000 ekin = 3.31918005198706 | erot = 3.59965335604983 | epot = -12.5473053376027 | etot = -5.62847192956579 -595000 ekin = 3.37897127085281 | erot = 3.76045843945238 | epot = -12.7679016405963 | etot = -5.62847193029108 -596000 ekin = 3.43824068580398 | erot = 3.91359738328686 | epot = -12.980310001717 | etot = -5.62847193262616 -597000 ekin = 3.48744876799044 | erot = 4.04782437863043 | epot = -13.1637450798808 | etot = -5.62847193325989 -598000 ekin = 3.52187002170255 | erot = 4.15698580426831 | epot = -13.307327759585 | etot = -5.62847193361412 -599000 ekin = 3.53831455071624 | erot = 4.23767846711066 | epot = -13.4044649515128 | etot = -5.62847193368587 -600000 ekin = 3.53510970428707 | erot = 4.28920847103936 | epot = -13.4527901088444 | etot = -5.62847193351797 -601000 ekin = 3.51191041815786 | erot = 4.31320178192802 | epot = -13.4535841332659 | etot = -5.62847193318003 -602000 ekin = 3.46937521143574 | erot = 4.31295152736691 | epot = -13.4107986715493 | etot = -5.62847193274661 -603000 ekin = 3.40882221238013 | erot = 4.29270411924618 | epot = -13.3299982639056 | etot = -5.62847193227927 -604000 ekin = 3.33194570978559 | erot = 4.2570524585947 | epot = -13.2174701001989 | etot = -5.62847193181861 -605000 ekin = 3.24062643783893 | erot = 4.21052248032778 | epot = -13.0796208495513 | etot = -5.62847193138458 -606000 ekin = 3.13683319322064 | erot = 4.15735875790268 | epot = -12.9226638821045 | etot = -5.62847193098114 -607000 ekin = 3.02259481106322 | erot = 4.1014670376604 | epot = -12.752533779326 | etot = -5.62847193060236 -608000 ekin = 2.90001652257406 | erot = 4.04645475149492 | epot = -12.5749432043072 | etot = -5.62847193023822 -609000 ekin = 2.7713172880563 | erot = 3.99571460773251 | epot = -12.3955038256672 | etot = -5.62847192987839 -610000 ekin = 2.63886938888094 | erot = 3.95250622983135 | epot = -12.219847548229 | etot = -5.6284719295167 -611000 ekin = 2.50524882248118 | erot = 3.92003293769894 | epot = -12.0537536890432 | etot = -5.6284719288631 -612000 ekin = 2.3738208727921 | erot = 3.90218869845917 | epot = -11.9044814997854 | etot = -5.62847192853414 -613000 ekin = 2.24769613360649 | erot = 3.9018678874184 | epot = -11.77803594925 | etot = -5.6284719282251 -614000 ekin = 2.12975142860158 | erot = 3.92103062107246 | epot = -11.6792539776525 | etot = -5.62847192797845 -615000 ekin = 2.02283676460709 | erot = 3.9608005682159 | epot = -11.6121092606515 | etot = -5.62847192782847 -616000 ekin = 1.92967019040109 | erot = 4.02099162177929 | epot = -11.579133739989 | etot = -5.62847192780864 -617000 ekin = 1.85273791854346 | erot = 4.09974474399252 | epot = -11.5809545904839 | etot = -5.62847192794792 -618000 ekin = 1.79420296287054 | erot = 4.19322703618216 | epot = -11.6159019273126 | etot = -5.62847192825989 -619000 ekin = 1.75583197419359 | erot = 4.29552606643173 | epot = -11.6798299693548 | etot = -5.62847192872946 -620000 ekin = 1.73895870088423 | erot = 4.39891672371453 | epot = -11.7663473539013 | etot = -5.6284719293025 -621000 ekin = 1.74449834705652 | erot = 4.49462250663369 | epot = -11.867592783578 | etot = -5.62847192988775 -622000 ekin = 1.77300875716763 | erot = 4.57403518090684 | epot = -11.9755158684539 | etot = -5.62847193037939 -623000 ekin = 1.82476626655654 | erot = 4.63011744395741 | epot = -12.0833556412062 | etot = -5.62847193069226 -624000 ekin = 1.89980556085527 | erot = 4.65854151395705 | epot = -12.1868190056079 | etot = -5.62847193079563 -625000 ekin = 1.99788930996706 | erot = 4.658170601646 | epot = -12.2845318423309 | etot = -5.62847193071786 -626000 ekin = 2.11841938996678 | erot = 4.63077870088668 | epot = -12.3776700213792 | etot = -5.62847193052572 -627000 ekin = 2.26034340488758 | erot = 4.58024268392336 | epot = -12.4690580190999 | etot = -5.62847193028892 -628000 ekin = 2.42211143970931 | erot = 4.51161612048185 | epot = -12.5621994902529 | etot = -5.62847193006177 -629000 ekin = 2.60047669400347 | erot = 4.43316974503215 | epot = -12.6621183684369 | etot = -5.62847192940126 -630000 ekin = 2.75035748991735 | erot = 4.31003905744608 | epot = -12.6888685130675 | etot = -5.62847196570411 -631000 ekin = 2.81471524132015 | erot = 4.11774535986825 | epot = -12.5609325369493 | etot = -5.62847193576088 -632000 ekin = 2.9586755220506 | erot = 4.07926707201668 | epot = -12.6664145269351 | etot = -5.62847193286781 -633000 ekin = 3.21010693581923 | erot = 4.20581326814194 | epot = -13.0443921660353 | etot = -5.62847196207413 -634000 ekin = 3.41641131487995 | erot = 4.25928215924009 | epot = -13.304165410488 | etot = -5.62847193636795 -635000 ekin = 3.57385274065781 | erot = 4.24018711595442 | epot = -13.4425117937506 | etot = -5.62847193713836 -636000 ekin = 3.71894531185721 | erot = 4.21896102697364 | epot = -13.5663782768054 | etot = -5.62847193797452 -637000 ekin = 3.84555962844625 | erot = 4.19009538986558 | epot = -13.6641269569819 | etot = -5.62847193867003 -638000 ekin = 3.94874232724621 | erot = 4.14881281920061 | epot = -13.7260270854857 | etot = -5.6284719390389 -639000 ekin = 4.02564653206276 | erot = 4.09271382113576 | epot = -13.7468322922034 | etot = -5.62847193900491 -640000 ekin = 4.07582551377061 | erot = 4.02260436112642 | epot = -13.7269018135144 | etot = -5.62847193861737 -641000 ekin = 4.10019063778084 | erot = 3.94203419560204 | epot = -13.6706967718469 | etot = -5.62847193846401 -642000 ekin = 4.0992358601055 | erot = 3.85569636504571 | epot = -13.5834041630362 | etot = -5.62847193788503 -643000 ekin = 4.07616079997735 | erot = 3.76850329627695 | epot = -13.473136033615 | etot = -5.62847193736071 -644000 ekin = 4.03483546325761 | erot = 3.6842853840609 | epot = -13.3475927842648 | etot = -5.62847193694628 -645000 ekin = 3.97939693555572 | erot = 3.60521279241213 | epot = -13.2130816645928 | etot = -5.62847193662499 -646000 ekin = 3.914241574152 | erot = 3.53197746510563 | epot = -13.0746909755998 | etot = -5.62847193634215 -647000 ekin = 3.84412108375504 | erot = 3.46430751170712 | epot = -12.9369005316455 | etot = -5.62847193618331 -648000 ekin = 3.77442093470216 | erot = 3.40030625094633 | epot = -12.8031991215143 | etot = -5.62847193586579 -649000 ekin = 3.71064844421026 | erot = 3.33902116856895 | epot = -12.6781415483232 | etot = -5.62847193554397 -650000 ekin = 3.65777288978035 | erot = 3.28036981757215 | epot = -12.566614642624 | etot = -5.62847193527149 -651000 ekin = 3.61962254765 | erot = 3.22458240430774 | epot = -12.4726768870525 | etot = -5.62847193509476 -652000 ekin = 3.59838866990065 | erot = 3.17201593040562 | epot = -12.3988765353386 | etot = -5.62847193503232 -653000 ekin = 3.59447660065128 | erot = 3.12302902485726 | epot = -12.3459775605759 | etot = -5.62847193506737 -654000 ekin = 3.60674141924375 | erot = 3.07797678369351 | epot = -12.313190138097 | etot = -5.62847193515974 -655000 ekin = 3.6329884131546 | erot = 3.03728497078528 | epot = -12.2987453192105 | etot = -5.62847193527063 -656000 ekin = 3.67052655532243 | erot = 3.00147990300574 | epot = -12.3004783937154 | etot = -5.62847193538727 -657000 ekin = 3.71734630707259 | erot = 2.97084073554712 | epot = -12.3166589780138 | etot = -5.62847193539409 -658000 ekin = 3.75778663170118 | erot = 2.94872940849709 | epot = -12.3349879989872 | etot = -5.62847195878893 -659000 ekin = 3.70128994164513 | erot = 2.99267200652722 | epot = -12.3224338839004 | etot = -5.62847193572804 -660000 ekin = 3.77980484677394 | erot = 3.05081678593039 | epot = -12.4590935967804 | etot = -5.62847196407602 -661000 ekin = 3.87674047130434 | erot = 3.02043722447083 | epot = -12.5256496411378 | etot = -5.62847194536264 -662000 ekin = 3.96189665312228 | erot = 2.9729451066035 | epot = -12.5633137060314 | etot = -5.62847194630559 -663000 ekin = 4.03233992124012 | erot = 2.90724728967908 | epot = -12.5680591572493 | etot = -5.62847194633005 -664000 ekin = 4.08703350789502 | erot = 2.82371074128155 | epot = -12.5392161949875 | etot = -5.62847194581096 -665000 ekin = 4.13016908284495 | erot = 2.72591755767246 | epot = -12.4845585855709 | etot = -5.62847194505346 -666000 ekin = 4.16485763703889 | erot = 2.62158318065064 | epot = -12.4149127617649 | etot = -5.62847194407538 -667000 ekin = 4.19388444244747 | erot = 2.5204804655618 | epot = -12.3428368513263 | etot = -5.62847194331707 -668000 ekin = 4.21970111376775 | erot = 2.43117566536091 | epot = -12.2793487218942 | etot = -5.62847194276556 -669000 ekin = 4.24419480075555 | erot = 2.35970998750672 | epot = -12.2323767306686 | etot = -5.62847194240629 -670000 ekin = 4.26650932853713 | erot = 2.31009212975349 | epot = -12.2050734005681 | etot = -5.62847194227748 -671000 ekin = 4.28028750593881 | erot = 2.28394068948421 | epot = -12.192700137648 | etot = -5.62847194222501 -672000 ekin = 4.28604953828195 | erot = 2.2808770094442 | epot = -12.1953984899153 | etot = -5.62847194218917 -673000 ekin = 4.28538320994761 | erot = 2.29981058114364 | epot = -12.2136657332365 | etot = -5.62847194214521 -674000 ekin = 4.28032637899501 | erot = 2.33931519995972 | epot = -12.2481135210592 | etot = -5.62847194210451 -675000 ekin = 4.27310613156474 | erot = 2.39770546337526 | epot = -12.2992835370552 | etot = -5.62847194211517 -676000 ekin = 4.26563141856059 | erot = 2.47283047860335 | epot = -12.3669338394392 | etot = -5.62847194227529 -677000 ekin = 4.25873601035467 | erot = 2.56159475141872 | epot = -12.448802704407 | etot = -5.62847194263361 -678000 ekin = 4.2515438341777 | erot = 2.65951246668713 | epot = -12.5395282441051 | etot = -5.62847194324031 -679000 ekin = 4.24120573471807 | erot = 2.76057514757248 | epot = -12.6302528263307 | etot = -5.62847194404019 -680000 ekin = 4.22320051186228 | erot = 2.85770689110643 | epot = -12.7093793478391 | etot = -5.62847194487038 -681000 ekin = 4.19242845455841 | erot = 2.94400272552496 | epot = -12.7649031255833 | etot = -5.62847194549996 -682000 ekin = 4.14477706340556 | erot = 3.01435956391996 | epot = -12.7876085730722 | etot = -5.62847194574666 -683000 ekin = 4.07850194581341 | erot = 3.06669689312527 | epot = -12.7736707845003 | etot = -5.6284719455616 -684000 ekin = 3.98766788583267 | erot = 3.09062770660156 | epot = -12.706767542821 | etot = -5.62847195038674 -685000 ekin = 3.8760997603181 | erot = 3.07213118865403 | epot = -12.5767028926492 | etot = -5.62847194367705 -686000 ekin = 3.78865422790986 | erot = 3.05379982538352 | epot = -12.4709259956439 | etot = -5.62847194235048 -687000 ekin = 3.7288563812245 | erot = 3.05128310405213 | epot = -12.408611432508 | etot = -5.62847194723138 -688000 ekin = 3.65488085466451 | erot = 3.04382149773097 | epot = -12.3271742987358 | etot = -5.62847194634028 -689000 ekin = 3.57606770149366 | erot = 3.03834252507491 | epot = -12.2428821722026 | etot = -5.62847194563407 -690000 ekin = 3.51634425567094 | erot = 3.04775260797855 | epot = -12.1925688087709 | etot = -5.62847194512142 -691000 ekin = 3.47971445752948 | erot = 3.07622358479915 | epot = -12.1844099871964 | etot = -5.62847194486774 -692000 ekin = 3.46765181268596 | erot = 3.12642449717242 | epot = -12.2225482547928 | etot = -5.62847194493445 -693000 ekin = 3.47854301565517 | erot = 3.19918358097393 | epot = -12.3061985419641 | etot = -5.62847194533503 -694000 ekin = 3.50760869812599 | erot = 3.2934044104255 | epot = -12.4294850545637 | etot = -5.6284719460122 -695000 ekin = 3.54747029174784 | erot = 3.40637947899957 | epot = -12.5823217175954 | etot = -5.62847194684794 -696000 ekin = 3.58927155174932 | erot = 3.53441505478472 | epot = -12.7521585542382 | etot = -5.6284719477042 -697000 ekin = 3.62399868532267 | erot = 3.67347767287036 | epot = -12.9259483066525 | etot = -5.62847194845942 -698000 ekin = 3.64429609765447 | erot = 3.81929275578106 | epot = -13.0920608025405 | etot = -5.62847194910502 -699000 ekin = 3.64411727660344 | erot = 3.96826912270823 | epot = -13.2408583488323 | etot = -5.62847194952066 -700000 ekin = 3.61972386486613 | erot = 4.11779628896031 | epot = -13.3659921035143 | etot = -5.62847194968783 -701000 ekin = 3.57045543141783 | erot = 4.26605645103649 | epot = -13.4649838321906 | etot = -5.6284719497363 -702000 ekin = 3.49917622959634 | erot = 4.41037029478515 | epot = -13.5380184739931 | etot = -5.62847194961158 -703000 ekin = 3.41079978159128 | erot = 4.54773448459995 | epot = -13.5870062155707 | etot = -5.62847194937949 -704000 ekin = 3.31149657263073 | erot = 4.67560464070122 | epot = -13.6155731624158 | etot = -5.62847194908389 -705000 ekin = 3.208079030569 | erot = 4.79162132869341 | epot = -13.6281723080447 | etot = -5.62847194878226 -706000 ekin = 3.10702043908273 | erot = 4.89365607485804 | epot = -13.6291484624854 | etot = -5.62847194854463 -707000 ekin = 3.01353531424254 | erot = 4.97967086400049 | epot = -13.6216781266835 | etot = -5.62847194844046 -708000 ekin = 2.93091332961603 | erot = 5.04739802040938 | epot = -13.6067832985419 | etot = -5.62847194851649 -709000 ekin = 2.86026033891818 | erot = 5.09399325378486 | epot = -13.5827255414769 | etot = -5.62847194877389 -710000 ekin = 2.80069789554938 | erot = 5.11589857280283 | epot = -13.5450684175111 | etot = -5.6284719491589 -711000 ekin = 2.74994326422268 | erot = 5.10911210216224 | epot = -13.4875273159535 | etot = -5.62847194956863 -712000 ekin = 2.70509857042167 | erot = 5.06990681741588 | epot = -13.4034773377164 | etot = -5.6284719498788 -713000 ekin = 2.66343594258145 | erot = 4.99582282577925 | epot = -13.2877307183444 | etot = -5.6284719499837 -714000 ekin = 2.62297982883473 | erot = 4.88658411822028 | epot = -13.1380358968879 | etot = -5.62847194983286 -715000 ekin = 2.58275404776271 | erot = 4.74456650518315 | epot = -12.9557925023948 | etot = -5.62847194944894 -716000 ekin = 2.54267933996016 | erot = 4.57461726476494 | epot = -12.7457685536363 | etot = -5.62847194891119 -717000 ekin = 2.5033469203234 | erot = 4.38348005467583 | epot = -12.5152989229978 | etot = -5.62847194799853 -718000 ekin = 2.46867182063301 | erot = 4.18280619312982 | epot = -12.2799499615047 | etot = -5.62847194774182 -719000 ekin = 2.44027484673925 | erot = 3.97913844296029 | epot = -12.0478852371905 | etot = -5.628471947491 -720000 ekin = 2.41790751040199 | erot = 3.77617089319515 | epot = -11.8225503508476 | etot = -5.6284719472505 -721000 ekin = 2.40130900330153 | erot = 3.57751641390117 | epot = -11.6072973642256 | etot = -5.62847194702291 -722000 ekin = 2.39001969448122 | erot = 3.3862093336106 | epot = -11.4047009751078 | etot = -5.62847194701602 -723000 ekin = 2.38288808222113 | erot = 3.20447847619705 | epot = -11.2158385051369 | etot = -5.62847194671873 -724000 ekin = 2.38038137261199 | erot = 3.03585463105936 | epot = -11.0447079501193 | etot = -5.62847194644795 -725000 ekin = 2.38334904386777 | erot = 2.88343528888341 | epot = -10.8952562789589 | etot = -5.62847194620774 -726000 ekin = 2.39277988819888 | erot = 2.74974572537002 | epot = -10.770997559572 | etot = -5.62847194600309 -727000 ekin = 2.40968215743344 | erot = 2.63676770312689 | epot = -10.6749218064005 | etot = -5.62847194584012 -728000 ekin = 2.42515138002469 | erot = 2.54412147907801 | epot = -10.5977448184551 | etot = -5.62847195935242 -729000 ekin = 2.40297855344215 | erot = 2.51475999952154 | epot = -10.5462104923917 | etot = -5.62847193942804 -730000 ekin = 2.46310039286495 | erot = 2.54088838271553 | epot = -10.6324607145563 | etot = -5.62847193897584 -731000 ekin = 2.53308642096613 | erot = 2.54954386947211 | epot = -10.711102229505 | etot = -5.62847193906673 -732000 ekin = 2.61398262093143 | erot = 2.5802487460585 | epot = -10.822703306265 | etot = -5.62847193927504 -733000 ekin = 2.70404858445948 | erot = 2.63167940201831 | epot = -10.9641999261219 | etot = -5.62847193964411 -734000 ekin = 2.80051950065896 | erot = 2.7013292984616 | epot = -11.130320739341 | etot = -5.62847194022042 -735000 ekin = 2.89941283715917 | erot = 2.78510796769434 | epot = -11.312992745887 | etot = -5.62847194103353 -736000 ekin = 2.99560133056514 | erot = 2.87741009023047 | epot = -11.5014833618905 | etot = -5.62847194109488 -737000 ekin = 3.08481605479911 | erot = 2.97524489366734 | epot = -11.6885328904478 | etot = -5.62847194198136 -738000 ekin = 3.16217862812249 | erot = 3.07317374875599 | epot = -11.8638243196778 | etot = -5.62847194279929 -739000 ekin = 3.22336037209491 | erot = 3.16493875126528 | epot = -12.0167710667071 | etot = -5.62847194334687 -740000 ekin = 3.26585131613638 | erot = 3.24522139632786 | epot = -12.1395446568944 | etot = -5.62847194443018 -741000 ekin = 3.28375382499279 | erot = 3.29991441187171 | epot = -12.2121401812924 | etot = -5.62847194442793 -742000 ekin = 3.27631313143846 | erot = 3.3240861171076 | epot = -12.2288711924857 | etot = -5.6284719439396 -743000 ekin = 3.24737724800463 | erot = 3.32046927276587 | epot = -12.1963184639691 | etot = -5.62847194319862 -744000 ekin = 3.20210603611902 | erot = 3.29401551194478 | epot = -12.1245934904807 | etot = -5.62847194241693 -745000 ekin = 3.14567705897692 | erot = 3.25033567018705 | epot = -12.0244846708759 | etot = -5.62847194171191 -746000 ekin = 3.08279906283019 | erot = 3.19521988704382 | epot = -11.9064908907384 | etot = -5.62847194086443 -747000 ekin = 3.01768881746883 | erot = 3.13473855330661 | epot = -11.7808993111576 | etot = -5.62847194038213 -748000 ekin = 2.95302867441137 | erot = 3.07321432162006 | epot = -11.6547149359761 | etot = -5.62847193994465 -749000 ekin = 2.89104396144326 | erot = 3.01469856715425 | epot = -11.5342144681276 | etot = -5.62847193953008 -750000 ekin = 2.83379417430614 | erot = 2.96315742665335 | epot = -11.4254235400924 | etot = -5.62847193913296 -751000 ekin = 2.78329891283332 | erot = 2.92241777463976 | epot = -11.3341886262355 | etot = -5.62847193876246 -752000 ekin = 2.74156846320063 | erot = 2.89600799331209 | epot = -11.266048394949 | etot = -5.62847193843623 -753000 ekin = 2.71056677633252 | erot = 2.88693753461072 | epot = -11.2259762491218 | etot = -5.62847193817852 -754000 ekin = 2.69212502656379 | erot = 2.8974312596522 | epot = -11.2180282242366 | etot = -5.62847193802059 -755000 ekin = 2.68776538359871 | erot = 2.92849871106126 | epot = -11.2447360327333 | etot = -5.62847193807333 -756000 ekin = 2.69845743031605 | erot = 2.97938409378998 | epot = -11.3063134623401 | etot = -5.62847193823404 -757000 ekin = 2.72458496411422 | erot = 3.04788425640591 | epot = -11.4009411591564 | etot = -5.62847193863626 -758000 ekin = 2.76540921277961 | erot = 3.12962823298844 | epot = -11.523509385085 | etot = -5.62847193931699 -759000 ekin = 2.8186834205773 | erot = 3.21794575410196 | epot = -11.6651011149394 | etot = -5.62847194026013 -760000 ekin = 2.88053746469875 | erot = 3.30429272414901 | epot = -11.8133021301939 | etot = -5.62847194134618 -761000 ekin = 2.94600007662043 | erot = 3.37947250565271 | epot = -11.9539445245983 | etot = -5.62847194232513 -762000 ekin = 3.01037281069867 | erot = 3.43568700389847 | epot = -12.0745317574868 | etot = -5.6284719428897 -763000 ekin = 3.07103775518422 | erot = 3.46881600092524 | epot = -12.1683256989529 | etot = -5.62847194284345 -764000 ekin = 3.12866395060911 | erot = 3.47975039715677 | epot = -12.2368862900023 | etot = -5.62847194223643 -765000 ekin = 3.18696433111185 | erot = 3.47390232181757 | epot = -12.2893385942623 | etot = -5.62847194133286 -766000 ekin = 3.25112146438474 | erot = 3.45917589095791 | epot = -12.3387692957924 | etot = -5.62847194044976 -767000 ekin = 3.32577328188977 | erot = 3.44357056043203 | epot = -12.3978157821425 | etot = -5.62847193982066 -768000 ekin = 3.4134183336462 | erot = 3.43342634965397 | epot = -12.4753166228542 | etot = -5.62847193955402 -769000 ekin = 3.51361597928388 | erot = 3.43258837720667 | epot = -12.5746762961495 | etot = -5.628471939659 -770000 ekin = 3.62296220584402 | erot = 3.44225950948084 | epot = -12.6936936554077 | etot = -5.62847194008282 -771000 ekin = 3.67754209849416 | erot = 3.42051682715851 | epot = -12.7265308934616 | etot = -5.62847196780898 -772000 ekin = 3.59351734054848 | erot = 3.35849685486605 | epot = -12.5804861289567 | etot = -5.62847193354221 -773000 ekin = 3.58504863443413 | erot = 3.48413941929281 | epot = -12.6976599869986 | etot = -5.62847193327161 -774000 ekin = 3.6955624666272 | erot = 3.75600381554418 | epot = -13.0800382509718 | etot = -5.62847196880046 -775000 ekin = 3.75799646994502 | erot = 3.87395641002164 | epot = -13.2604248525124 | etot = -5.6284719725457 -776000 ekin = 3.76514931014297 | erot = 3.89275295601426 | epot = -13.2863742388756 | etot = -5.62847197271834 -777000 ekin = 3.74852837941783 | erot = 3.88975944389829 | epot = -13.2667597956642 | etot = -5.6284719723481 -778000 ekin = 3.71300754026198 | erot = 3.86527182184886 | epot = -13.2067513337439 | etot = -5.62847197163307 -779000 ekin = 3.66665793080371 | erot = 3.82295167554327 | epot = -13.1180815768782 | etot = -5.62847197053126 -780000 ekin = 3.6197277314815 | erot = 3.76957330498926 | epot = -13.0177730057584 | etot = -5.62847196928763 -781000 ekin = 3.58276242526763 | erot = 3.71368279686272 | epot = -12.9249171903313 | etot = -5.62847196820099 -782000 ekin = 3.56434384287052 | erot = 3.663446216256 | epot = -12.8562620266381 | etot = -5.62847196751157 -783000 ekin = 3.569070833758 | erot = 3.62459601372342 | epot = -12.8221388149365 | etot = -5.62847196745505 -784000 ekin = 3.59655578171477 | erot = 3.59908724263203 | epot = -12.8241149921578 | etot = -5.628471967811 -785000 ekin = 3.64263842874724 | erot = 3.58559579679555 | epot = -12.8567061940348 | etot = -5.628471968492 -786000 ekin = 3.70061363559346 | erot = 3.58032714296196 | epot = -12.9094127478413 | etot = -5.62847196928587 -787000 ekin = 3.76290289520346 | erot = 3.57827846498719 | epot = -12.9696533302383 | etot = -5.62847197004765 -788000 ekin = 3.82230691235523 | erot = 3.57432079346976 | epot = -13.0250996764999 | etot = -5.62847197067496 -789000 ekin = 3.87288355994426 | erot = 3.56402750529852 | epot = -13.0653830363495 | etot = -5.62847197110668 -790000 ekin = 3.91054381107001 | erot = 3.54422213352492 | epot = -13.0832379158633 | etot = -5.62847197126834 -791000 ekin = 3.93344679983575 | erot = 3.51333982582914 | epot = -13.0752585968492 | etot = -5.62847197118435 -792000 ekin = 3.94193166979322 | erot = 3.47142235483933 | epot = -13.041825995538 | etot = -5.6284719709054 -793000 ekin = 3.93805337465015 | erot = 3.41982689853169 | epot = -12.9863522436869 | etot = -5.62847197050506 -794000 ekin = 3.92496167504177 | erot = 3.36081973487931 | epot = -12.914253379975 | etot = -5.62847197005388 -795000 ekin = 3.90631843202764 | erot = 3.29713731843621 | epot = -12.8319277200719 | etot = -5.62847196960807 -796000 ekin = 3.88587920094623 | erot = 3.2315810082019 | epot = -12.7459321783521 | etot = -5.62847196920401 -797000 ekin = 3.86724402826997 | erot = 3.16668037665964 | epot = -12.6623963737923 | etot = -5.62847196886266 -798000 ekin = 3.85371944458176 | erot = 3.10446220744812 | epot = -12.5866536206206 | etot = -5.62847196859071 -799000 ekin = 3.84821326129611 | erot = 3.04637406894326 | epot = -12.5230592986259 | etot = -5.62847196838653 -800000 ekin = 3.85308746119908 | erot = 2.99338091153568 | epot = -12.4749403409776 | etot = -5.62847196824285 -801000 ekin = 3.86994742120005 | erot = 2.94620265084506 | epot = -12.444622040199 | etot = -5.6284719681539 -802000 ekin = 3.89938743556193 | erot = 2.90559564242602 | epot = -12.4334550461071 | etot = -5.62847196811911 -803000 ekin = 3.94077451983175 | erot = 2.8725536318446 | epot = -12.441800119818 | etot = -5.62847196814163 -804000 ekin = 3.99217445543376 | erot = 2.84833794173038 | epot = -12.4689843653885 | etot = -5.62847196822432 -805000 ekin = 4.05048829026687 | erot = 2.83432176470912 | epot = -12.5132820233421 | etot = -5.62847196836608 -806000 ekin = 4.11178329751052 | erot = 2.83170980353165 | epot = -12.5719650696039 | etot = -5.62847196856174 -807000 ekin = 4.17172086390648 | erot = 2.84122318457455 | epot = -12.6414160172863 | etot = -5.62847196880528 -808000 ekin = 4.22595471214784 | erot = 2.86283161284251 | epot = -12.7172582940824 | etot = -5.62847196909201 -809000 ekin = 4.27041103455395 | erot = 2.89559061414517 | epot = -12.7944736181159 | etot = -5.62847196941681 -810000 ekin = 4.3014357915028 | erot = 2.93761851690391 | epot = -12.8675262781752 | etot = -5.62847196976853 -811000 ekin = 4.31585912480079 | erot = 2.9862278240649 | epot = -12.930558918992 | etot = -5.62847197012628 -812000 ekin = 4.31104963118775 | erot = 3.0381997476329 | epot = -12.9777213492781 | etot = -5.62847197045748 -813000 ekin = 4.28501152838114 | erot = 3.0901583710543 | epot = -13.0036418701586 | etot = -5.62847197072312 -814000 ekin = 4.23653530230676 | erot = 3.13897206756234 | epot = -13.0039793407554 | etot = -5.62847197088632 -815000 ekin = 4.16537042737931 | erot = 3.18209773865592 | epot = -12.9759401369568 | etot = -5.62847197092152 -816000 ekin = 4.07236517435923 | erot = 3.21779646432864 | epot = -12.9186336095086 | etot = -5.62847197082074 -817000 ekin = 3.95951977391364 | erot = 3.24518380278537 | epot = -12.8331755472951 | etot = -5.62847197059607 -818000 ekin = 3.82991762635876 | erot = 3.26412066883377 | epot = -12.7225102654719 | etot = -5.62847197027939 -819000 ekin = 3.68753356656504 | erot = 3.274989029105 | epot = -12.590994565573 | etot = -5.62847196990294 -820000 ekin = 3.53699106730962 | erot = 3.27842149090396 | epot = -12.4438845277236 | etot = -5.62847196950999 -821000 ekin = 3.38323613805522 | erot = 3.27505502164331 | epot = -12.2867631288311 | etot = -5.62847196913258 -822000 ekin = 3.23123737393496 | erot = 3.26537695352475 | epot = -12.1250862962494 | etot = -5.62847196878966 -823000 ekin = 3.08574116249628 | erot = 3.24970236664698 | epot = -11.9639154976287 | etot = -5.62847196848548 -824000 ekin = 2.95109919834906 | erot = 3.22828590270062 | epot = -11.8078570692609 | etot = -5.62847196821119 -825000 ekin = 2.83117167296369 | erot = 3.20152981083048 | epot = -11.6611734517467 | etot = -5.62847196795251 -826000 ekin = 2.72929448949813 | erot = 3.17021233016805 | epot = -11.5279787873624 | etot = -5.62847196769619 -827000 ekin = 2.64828540338987 | erot = 3.13564460937196 | epot = -11.4124019802009 | etot = -5.62847196743903 -828000 ekin = 2.5904526875204 | erot = 3.09968027863752 | epot = -11.3186049333498 | etot = -5.6284719671919 -829000 ekin = 2.55756748988894 | erot = 3.06454892028369 | epot = -11.2505883771529 | etot = -5.62847196698028 -830000 ekin = 2.55077388386594 | erot = 3.03254604850139 | epot = -11.2117918992051 | etot = -5.62847196683773 -831000 ekin = 2.57043726045413 | erot = 3.00566097437001 | epot = -11.2045702016212 | etot = -5.62847196679708 -832000 ekin = 2.61596871090219 | erot = 2.98524787914233 | epot = -11.229688556925 | etot = -5.6284719668805 -833000 ekin = 2.68568117813862 | erot = 2.97182255651397 | epot = -11.2859757017456 | etot = -5.62847196709305 -834000 ekin = 2.77673678084328 | erot = 2.96502424281942 | epot = -11.3702329910841 | etot = -5.62847196742142 -835000 ekin = 2.88522064267949 | erot = 2.96372965159491 | epot = -11.4774222621122 | etot = -5.62847196783783 -836000 ekin = 3.0063398455796 | erot = 2.96626860503604 | epot = -11.6010804189229 | etot = -5.62847196830727 -837000 ekin = 3.13471078894618 | erot = 2.970671332171 | epot = -11.7338540899128 | etot = -5.62847196879559 -838000 ekin = 3.26467977004394 | erot = 2.9748901905619 | epot = -11.86804192988 | etot = -5.62847196927416 -839000 ekin = 3.39062362138979 | erot = 2.97696578858225 | epot = -11.9960613796947 | etot = -5.62847196972267 -840000 ekin = 3.50719614194999 | erot = 2.97513773435446 | epot = -12.1108058464317 | etot = -5.6284719701272 -841000 ekin = 3.60951430409246 | erot = 2.96792302618422 | epot = -12.2059093007524 | etot = -5.62847197047575 -842000 ekin = 3.69330308348183 | erot = 2.95419217455893 | epot = -12.2759672287961 | etot = -5.62847197075532 -843000 ekin = 3.75502928038789 | erot = 2.93326272963042 | epot = -12.3167639809676 | etot = -5.6284719709493 -844000 ekin = 3.79205095730746 | erot = 2.90501003271159 | epot = -12.3255329610568 | etot = -5.6284719710377 -845000 ekin = 3.80278826958941 | erot = 2.86997708316237 | epot = -12.3012373237539 | etot = -5.62847197100208 -846000 ekin = 3.78689078342828 | erot = 2.82944607152358 | epot = -12.2448088257836 | etot = -5.6284719708317 -847000 ekin = 3.74534923732902 | erot = 2.78543387912981 | epot = -12.1592550869891 | etot = -5.62847197053025 -848000 ekin = 3.68048960888628 | erot = 2.74058491148344 | epot = -12.0495464904896 | etot = -5.62847197011993 -849000 ekin = 3.59580402255204 | erot = 2.69795473402186 | epot = -11.9222307262171 | etot = -5.62847196964325 -850000 ekin = 3.49561210989736 | erot = 2.66069826229511 | epot = -11.7847823413462 | etot = -5.62847196915371 -851000 ekin = 3.38460421148492 | erot = 2.63169878929639 | epot = -11.6447749694902 | etot = -5.62847196870891 -852000 ekin = 3.26735834604579 | erot = 2.61319105427311 | epot = -11.5090213686769 | etot = -5.62847196835798 -853000 ekin = 3.14792970804226 | erot = 2.60644045917402 | epot = -11.3828421353463 | etot = -5.62847196813006 -854000 ekin = 3.0296172146285 | erot = 2.61155167678953 | epot = -11.2696408594426 | etot = -5.62847196802458 -855000 ekin = 2.91497870617726 | erot = 2.62749311879696 | epot = -11.1709437929948 | etot = -5.62847196802053 -856000 ekin = 2.80592683617268 | erot = 2.65229723507084 | epot = -11.086696039322 | etot = -5.6284719680785 -857000 ekin = 2.70394323081684 | erot = 2.68342637125215 | epot = -11.015841570225 | etot = -5.62847196815598 -858000 ekin = 2.61028084993387 | erot = 2.71820874456432 | epot = -10.9569615627179 | etot = -5.62847196821974 -859000 ekin = 2.52608469656868 | erot = 2.75423459875954 | epot = -10.9087912635804 | etot = -5.6284719682522 -860000 ekin = 2.45241725307689 | erot = 2.78962480136954 | epot = -10.8705140226977 | etot = -5.62847196825129 -861000 ekin = 2.39021948293556 | erot = 2.8231315036545 | epot = -10.8418229548166 | etot = -5.62847196822653 -862000 ekin = 2.34025129519653 | erot = 2.8540794641069 | epot = -10.8228027274973 | etot = -5.62847196819388 -863000 ekin = 2.30304188808604 | erot = 2.8821927766783 | epot = -10.8137066329357 | etot = -5.62847196817133 -864000 ekin = 2.27886006044868 | erot = 2.90737073908666 | epot = -10.8147027677094 | etot = -5.62847196817405 -865000 ekin = 2.26770197216494 | erot = 2.92947677509682 | epot = -10.8256507154733 | etot = -5.62847196821149 -866000 ekin = 2.26929189271583 | erot = 2.94819404278774 | epot = -10.845957903789 | etot = -5.62847196828544 -867000 ekin = 2.28309242201064 | erot = 2.96298089342183 | epot = -10.8745452838223 | etot = -5.62847196838983 -868000 ekin = 2.30832281686981 | erot = 2.97313399123391 | epot = -10.9099287766154 | etot = -5.62847196851167 -869000 ekin = 2.34398135142967 | erot = 2.97793980556504 | epot = -10.9503931256294 | etot = -5.62847196863466 -870000 ekin = 2.38886744731908 | erot = 2.9768680983503 | epot = -10.9942075144143 | etot = -5.62847196874495 -871000 ekin = 2.44159861772528 | erot = 2.96974175433465 | epot = -11.0398123408954 | etot = -5.62847196883551 -872000 ekin = 2.50061961565798 | erot = 2.95681803701343 | epot = -11.0859096215799 | etot = -5.62847196890848 -873000 ekin = 2.56420808097439 | erot = 2.93874614067396 | epot = -11.131426190622 | etot = -5.62847196897363 -874000 ekin = 2.63049126981213 | erot = 2.91641905790467 | epot = -11.175382296758 | etot = -5.62847196904118 -875000 ekin = 2.69749664404329 | erot = 2.8907906901858 | epot = -11.2167593033423 | etot = -5.62847196911322 -876000 ekin = 2.7632574083448 | erot = 2.86275138579259 | epot = -11.254480763316 | etot = -5.62847196917864 -877000 ekin = 2.82597857024908 | erot = 2.83312911642634 | epot = -11.2875796558883 | etot = -5.62847196921292 -878000 ekin = 2.88426505992131 | erot = 2.80282960058492 | epot = -11.3155666296436 | etot = -5.62847196913737 -879000 ekin = 2.93899285456266 | erot = 2.7740255772711 | epot = -11.3414904007463 | etot = -5.62847196891249 -880000 ekin = 2.99074429445928 | erot = 2.7490446637777 | epot = -11.3682609271798 | etot = -5.62847196894281 -881000 ekin = 3.03734868933224 | erot = 2.72816458071191 | epot = -11.3939852388255 | etot = -5.62847196878133 -882000 ekin = 3.07935286284048 | erot = 2.71303253503703 | epot = -11.4208573664922 | etot = -5.62847196861465 -883000 ekin = 3.11756797041403 | erot = 2.70517731839467 | epot = -11.4512172572897 | etot = -5.62847196848101 -884000 ekin = 3.1528025280678 | erot = 2.70569769606158 | epot = -11.4869721925354 | etot = -5.62847196840606 -885000 ekin = 3.18571613165263 | erot = 2.71504911547609 | epot = -11.5292372155319 | etot = -5.62847196840319 -886000 ekin = 3.21676773348757 | erot = 2.73290580068261 | epot = -11.5781455026473 | etot = -5.62847196847712 -887000 ekin = 3.24623562385912 | erot = 2.75806669107831 | epot = -11.632774283569 | etot = -5.62847196863155 -888000 ekin = 3.27425941974037 | erot = 2.78837179675785 | epot = -11.6911031853683 | etot = -5.62847196887008 -889000 ekin = 3.3008647884799 | erot = 2.82064068491639 | epot = -11.7499774425873 | etot = -5.62847196919104 -890000 ekin = 3.32596924830188 | erot = 2.8507143996669 | epot = -11.8051556175416 | etot = -5.62847196957287 -891000 ekin = 3.34941253195838 | erot = 2.87373382366803 | epot = -11.8516183255886 | etot = -5.62847196996221 -892000 ekin = 3.37107523516432 | erot = 2.88476437049021 | epot = -11.8843115759264 | etot = -5.62847197027186 -893000 ekin = 3.39111185056978 | erot = 2.87974242668336 | epot = -11.8993262476569 | etot = -5.62847197040377 -894000 ekin = 3.41023212865337 | erot = 2.85650829435345 | epot = -11.8952123932958 | etot = -5.62847197028898 -895000 ekin = 3.42987730811632 | erot = 2.8155349942695 | epot = -11.873884272311 | etot = -5.62847196992517 -896000 ekin = 3.45214148913016 | erot = 2.7600121308566 | epot = -11.840625589371 | etot = -5.62847196938424 -897000 ekin = 3.47941735546095 | erot = 2.69521466345503 | epot = -11.803103987699 | etot = -5.628471968783 -898000 ekin = 3.51352961973772 | erot = 2.62737086718366 | epot = -11.7693724683296 | etot = -5.62847198140817 -899000 ekin = 3.48893911372815 | erot = 2.56291214058034 | epot = -11.6803232237633 | etot = -5.62847196945482 -900000 ekin = 3.45535689263727 | erot = 2.55015985129894 | epot = -11.6339887062865 | etot = -5.62847196235031 -901000 ekin = 3.50186288090734 | erot = 2.58894159238171 | epot = -11.7192764490665 | etot = -5.62847197577748 -902000 ekin = 3.56610213565302 | erot = 2.58196928643146 | epot = -11.7765433946361 | etot = -5.62847197255161 -903000 ekin = 3.62814875834234 | erot = 2.56232070352388 | epot = -11.8189414347917 | etot = -5.62847197292552 -904000 ekin = 3.6911239479288 | erot = 2.552476384214 | epot = -11.8720723055553 | etot = -5.62847197341246 -905000 ekin = 3.75091280589186 | erot = 2.54985569682935 | epot = -11.9292404766422 | etot = -5.628471973921 -906000 ekin = 3.8032250685699 | erot = 2.55191272418001 | epot = -11.9836097670979 | etot = -5.62847197434795 -907000 ekin = 3.84434229176419 | erot = 2.55683360446427 | epot = -12.029647870835 | etot = -5.62847197460657 -908000 ekin = 3.87190064590388 | erot = 2.56394104674777 | epot = -12.0643136673071 | etot = -5.62847197465545 -909000 ekin = 3.88547927778207 | erot = 2.57365301057682 | epot = -12.0876042628693 | etot = -5.6284719745104 -910000 ekin = 3.88680451384616 | erot = 2.58702435622899 | epot = -12.1023008443096 | etot = -5.62847197423442 -911000 ekin = 3.87951720733514 | erot = 2.60508796196012 | epot = -12.113077143204 | etot = -5.62847197390879 -912000 ekin = 3.86859234124604 | erot = 2.62827701247635 | epot = -12.1253413273305 | etot = -5.62847197360815 -913000 ekin = 3.85955913702666 | erot = 2.65612234800617 | epot = -12.1441534584224 | etot = -5.62847197338953 -914000 ekin = 3.85765974659174 | erot = 2.68725904635078 | epot = -12.1733907656271 | etot = -5.62847197268462 -915000 ekin = 3.86988559266746 | erot = 2.72155495790258 | epot = -12.2199125234306 | etot = -5.62847197286055 -916000 ekin = 3.89721211346838 | erot = 2.75899199543555 | epot = -12.2846760821703 | etot = -5.62847197326639 -917000 ekin = 3.93597306443113 | erot = 2.79756616404038 | epot = -12.3620112021776 | etot = -5.62847197370609 -918000 ekin = 3.98211349688365 | erot = 2.83523643659879 | epot = -12.4458219076339 | etot = -5.62847197415145 -919000 ekin = 4.03109884291744 | erot = 2.8693998294584 | epot = -12.5289706479572 | etot = -5.62847197558134 -920000 ekin = 4.07575006831304 | erot = 2.89203459093893 | epot = -12.5962566351513 | etot = -5.62847197589932 -921000 ekin = 4.11121320159991 | erot = 2.8996370575207 | epot = -12.6393222357595 | etot = -5.6284719766389 -922000 ekin = 4.12946329113093 | erot = 2.8910149125728 | epot = -12.6489501806141 | etot = -5.62847197691034 -923000 ekin = 4.12574551620118 | erot = 2.86656720003828 | epot = -12.6207846931349 | etot = -5.62847197689544 -924000 ekin = 4.0980625569279 | erot = 2.82817436939836 | epot = -12.5547089029588 | etot = -5.62847197663253 -925000 ekin = 4.04683813061977 | erot = 2.77889166025841 | epot = -12.4542017670983 | etot = -5.6284719762201 -926000 ekin = 3.97415980827213 | erot = 2.7224048551034 | epot = -12.3250366391405 | etot = -5.62847197576501 -927000 ekin = 3.88290109597355 | erot = 2.66247239441167 | epot = -12.1738454657142 | etot = -5.628471975329 -928000 ekin = 3.7761917261226 | erot = 2.60258197161579 | epot = -12.0072456726475 | etot = -5.62847197490908 -929000 ekin = 3.65741733985558 | erot = 2.54590496225226 | epot = -11.8317942765687 | etot = -5.62847197446088 -930000 ekin = 3.53056331439201 | erot = 2.49545263409286 | epot = -11.6544879224273 | etot = -5.62847197394242 -931000 ekin = 3.40054525982254 | erot = 2.45429284840673 | epot = -11.4833100812613 | etot = -5.62847197303199 -932000 ekin = 3.27351307385926 | erot = 2.4281214285064 | epot = -11.3301064749993 | etot = -5.62847197263363 -933000 ekin = 3.1547941288807 | erot = 2.42017428768359 | epot = -11.2034403887959 | etot = -5.6284719722316 -934000 ekin = 3.04934557269559 | erot = 2.43124949800217 | epot = -11.1090670425772 | etot = -5.62847197187946 -935000 ekin = 2.96178382764498 | erot = 2.46165171578676 | epot = -11.0519075150532 | etot = -5.62847197162141 -936000 ekin = 2.89581269402263 | erot = 2.51113391191419 | epot = -11.03541857742 | etot = -5.62847197148319 -937000 ekin = 2.85385879505556 | erot = 2.5788978601622 | epot = -11.0612286266873 | etot = -5.62847197146952 -938000 ekin = 2.83694342970363 | erot = 2.66364816115637 | epot = -11.1290635624289 | etot = -5.62847197156892 -939000 ekin = 2.8447669620069 | erot = 2.76369076607099 | epot = -11.2369296998344 | etot = -5.62847197175653 -940000 ekin = 2.87595320433365 | erot = 2.87707537754526 | epot = -11.3815005538769 | etot = -5.62847197199802 -941000 ekin = 2.92838858110334 | erot = 3.00178159602945 | epot = -11.5586421493877 | etot = -5.62847197225486 -942000 ekin = 2.99958691451742 | erot = 3.13593595373153 | epot = -11.7639948407407 | etot = -5.62847197249174 -943000 ekin = 3.08701486062517 | erot = 3.27802583948734 | epot = -11.9935126727952 | etot = -5.62847197268272 -944000 ekin = 3.18658687194688 | erot = 3.42629435655057 | epot = -12.2413532023889 | etot = -5.62847197389142 -945000 ekin = 3.29120912163075 | erot = 3.57701253366733 | epot = -12.4966936297096 | etot = -5.62847197441153 -946000 ekin = 3.39621217450377 | erot = 3.72637389338014 | epot = -12.7510580428887 | etot = -5.62847197500476 -947000 ekin = 3.49687303161659 | erot = 3.86977321150428 | epot = -12.995118218816 | etot = -5.62847197569508 -948000 ekin = 3.58827211310905 | erot = 4.00151346913667 | epot = -13.2182575587303 | etot = -5.62847197648454 -949000 ekin = 3.66536645558403 | erot = 4.11475106184004 | epot = -13.4085894947607 | etot = -5.62847197733668 -950000 ekin = 3.72323942075286 | erot = 4.20180191863669 | epot = -13.5535133175596 | etot = -5.62847197817002 -951000 ekin = 3.75754185745605 | erot = 4.25489778335397 | epot = -13.640911619673 | etot = -5.62847197886299 -952000 ekin = 3.76507381729662 | erot = 4.26734583679003 | epot = -13.660891633365 | etot = -5.62847197927839 -953000 ekin = 3.74438822435714 | erot = 4.23487585516235 | epot = -13.6077360588184 | etot = -5.62847197929889 -954000 ekin = 3.69625243000309 | erot = 4.15681815360206 | epot = -13.4815425624724 | etot = -5.62847197886724 -955000 ekin = 3.62380420284723 | erot = 4.03673171691482 | epot = -13.2890078977725 | etot = -5.62847197801043 -956000 ekin = 3.52555336700899 | erot = 3.8807380512619 | epot = -13.0347633979112 | etot = -5.62847197964028 -957000 ekin = 3.39894638986493 | erot = 3.70474137723537 | epot = -12.7321597416831 | etot = -5.62847197458277 -958000 ekin = 3.27782879423858 | erot = 3.53760737373846 | epot = -12.4439081409366 | etot = -5.62847197295959 -959000 ekin = 3.17835028686343 | erot = 3.38602207781495 | epot = -12.192844339492 | etot = -5.62847197481363 -960000 ekin = 3.09019087928103 | erot = 3.23509493538441 | epot = -11.9537577911203 | etot = -5.62847197645485 -961000 ekin = 3.00426259316327 | erot = 3.08248133569913 | epot = -11.7152159044103 | etot = -5.62847197554792 -962000 ekin = 2.92693479924967 | erot = 2.94805480855373 | epot = -11.5034615831379 | etot = -5.62847197533446 -963000 ekin = 2.85972055591546 | erot = 2.83488454517476 | epot = -11.323077076119 | etot = -5.62847197502879 -964000 ekin = 2.80427359411467 | erot = 2.74583973121403 | epot = -11.1785853001788 | etot = -5.62847197485006 -965000 ekin = 2.76170821973113 | erot = 2.68249826104574 | epot = -11.0726784555729 | etot = -5.62847197479599 -966000 ekin = 2.73254763820473 | erot = 2.64503832973914 | epot = -11.0060579428183 | etot = -5.62847197487444 -967000 ekin = 2.71665522014275 | erot = 2.63218922323769 | epot = -10.9773164184706 | etot = -5.62847197509013 -968000 ekin = 2.71315992358637 | erot = 2.64124364135887 | epot = -10.9828755403748 | etot = -5.6284719754296 -969000 ekin = 2.72046614525188 | erot = 2.66825860579762 | epot = -11.0171967269043 | etot = -5.62847197585485 -970000 ekin = 2.7363957888058 | erot = 2.70848274056211 | epot = -11.0733505056801 | etot = -5.62847197631217 -971000 ekin = 2.75849383087266 | erot = 2.75695664100323 | epot = -11.1439224485372 | etot = -5.62847197666126 -972000 ekin = 2.78540546217067 | erot = 2.80984083649779 | epot = -11.2237182756023 | etot = -5.62847197693383 -973000 ekin = 2.81581408813093 | erot = 2.86412704650895 | epot = -11.3084131117582 | etot = -5.62847197711836 -974000 ekin = 2.84847995007392 | erot = 2.91762904174479 | epot = -11.3945809690272 | etot = -5.62847197720854 -975000 ekin = 2.88260770675907 | erot = 2.96920774094647 | epot = -11.480287424912 | etot = -5.62847197720644 -976000 ekin = 2.90702474308763 | erot = 3.01964918949845 | epot = -11.555145934177 | etot = -5.62847200159089 -977000 ekin = 2.82994037303446 | erot = 3.10467594931735 | epot = -11.5630883002056 | etot = -5.6284719778538 -978000 ekin = 2.82908361995948 | erot = 3.22546638766101 | epot = -11.6830220113422 | etot = -5.62847200372169 -979000 ekin = 2.83706100078567 | erot = 3.25481873071872 | epot = -11.7203517215879 | etot = -5.62847199008348 -980000 ekin = 2.83601345096319 | erot = 3.27042511585167 | epot = -11.7349105569336 | etot = -5.62847199011874 -981000 ekin = 2.82679467472268 | erot = 3.27908746102754 | epot = -11.7343541259104 | etot = -5.62847199016015 -982000 ekin = 2.80889457046917 | erot = 3.28090658381986 | epot = -11.7182731444936 | etot = -5.62847199020456 -983000 ekin = 2.78208898618241 | erot = 3.27578647185869 | epot = -11.6863474482718 | etot = -5.62847199023068 -984000 ekin = 2.74660136864529 | erot = 3.26353952423134 | epot = -11.6386128830805 | etot = -5.62847199020383 -985000 ekin = 2.70333214411892 | erot = 3.24411391026867 | epot = -11.5759180444744 | etot = -5.62847199008681 -986000 ekin = 2.65408912736903 | erot = 3.21786526493321 | epot = -11.500426382155 | etot = -5.62847198985273 -987000 ekin = 2.57871632039566 | erot = 3.1724727902318 | epot = -11.3796611049636 | etot = -5.62847199433612 -988000 ekin = 2.53018926295006 | erot = 3.15315340607823 | epot = -11.3118146709826 | etot = -5.62847200195436 -989000 ekin = 2.49566278163332 | erot = 3.12952117396304 | epot = -11.2536559475413 | etot = -5.6284719919449 -990000 ekin = 2.46227182454259 | erot = 3.09741757789058 | epot = -11.1881613938229 | etot = -5.62847199138973 -991000 ekin = 2.44592299191521 | erot = 3.07158095018047 | epot = -11.1459759332225 | etot = -5.6284719911268 -992000 ekin = 2.4517428150834 | erot = 3.05611048477739 | epot = -11.1363252907874 | etot = -5.62847199092665 -993000 ekin = 2.48099671630818 | erot = 3.05281518173765 | epot = -11.1622838888188 | etot = -5.62847199077294 -994000 ekin = 2.53415670191708 | erot = 3.0635915442888 | epot = -11.2262202368932 | etot = -5.62847199068736 -995000 ekin = 2.61088853279327 | erot = 3.09015398608656 | epot = -11.3295145095591 | etot = -5.62847199067929 -996000 ekin = 2.71011819684934 | erot = 3.13378298765858 | epot = -11.4723731752586 | etot = -5.62847199075068 -997000 ekin = 2.83015603301196 | erot = 3.19515267788909 | epot = -11.6537807018024 | etot = -5.62847199090133 -998000 ekin = 2.96878571674253 | erot = 3.27423191440698 | epot = -11.8714896222901 | etot = -5.62847199114063 -999000 ekin = 3.12322522735956 | erot = 3.37022004814537 | epot = -12.1219172669997 | etot = -5.62847199149473 -1000000 ekin = 3.28990650652431 | erot = 3.48146010808984 | epot = -12.3998386066208 | etot = -5.62847199200668 - 1000000 0.14621807 -0.83009398 0.055104069 -0.56937076 4.8223734e-05 64000 -Loop time of 29.9827 on 1 procs for 1000000 steps with 16 atoms - -Performance: 28816.629 tau/day, 33352.580 timesteps/s -99.7% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 26.195 | 26.195 | 26.195 | 0.0 | 87.37 -Bond | 0.93416 | 0.93416 | 0.93416 | 0.0 | 3.12 -Neigh | 0.013798 | 0.013798 | 0.013798 | 0.0 | 0.05 -Comm | 0.18361 | 0.18361 | 0.18361 | 0.0 | 0.61 -Output | 0.14593 | 0.14593 | 0.14593 | 0.0 | 0.49 -Modify | 2.2241 | 2.2241 | 2.2241 | 0.0 | 7.42 -Other | | 0.2862 | | | 0.95 - -Nlocal: 16.0000 ave 16 max 16 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 0.00000 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 106.000 ave 106 max 106 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 106 -Ave neighs/atom = 6.6250000 -Ave special neighs/atom = 3.7500000 -Neighbor list builds = 1000 -Dangerous builds = 0 - -write_data last_config.${number}.* nocoeff -write_data last_config.2.* nocoeff -System init for write_data ... -Total wall time: 0:00:29 diff --git a/examples/PACKAGES/cgdna/examples/oxRNA2/duplex2/log.27May21.duplex2.g++.4 b/examples/PACKAGES/cgdna/examples/oxRNA2/duplex2/log.27May21.duplex2.g++.4 deleted file mode 100644 index 94b722f1da..0000000000 --- a/examples/PACKAGES/cgdna/examples/oxRNA2/duplex2/log.27May21.duplex2.g++.4 +++ /dev/null @@ -1,1181 +0,0 @@ -LAMMPS (27 May 2021) -variable number equal 2 -variable ofreq equal 1000 -variable efreq equal 1000 -variable T equal 0.1 -variable rhos equal 0.5 - -units lj - -dimension 3 - -newton off - -boundary p p p - -atom_style hybrid bond ellipsoid oxdna -WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (../atom_vec_hybrid.cpp:157) -atom_modify sort 0 1.0 - -# Pair interactions require lists of neighbours to be calculated -neighbor 2.0 bin -neigh_modify every 1 delay 0 check yes - -read_data data.duplex2 -Reading data file ... - orthogonal box = (-20.000000 -20.000000 -20.000000) to (20.000000 20.000000 20.000000) - 1 by 2 by 2 MPI processor grid - reading atoms ... - 16 atoms - reading velocities ... - 16 velocities - scanning bonds ... - 2 = max bonds/atom - 16 ellipsoids - reading bonds ... - 13 bonds -Finding 1-2 1-3 1-4 neighbors ... - special bond factors lj: 0 0 0 - special bond factors coul: 0 0 0 - 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 = 0.001 seconds - read_data CPU = 0.005 seconds - -set atom * mass 3.1575 -Setting atom values ... - 16 settings made for mass - -group all type 1 4 -16 atoms in group all - -# oxRNA2 bond interactions - FENE backbone -bond_style oxrna2/fene -bond_coeff * 2.0 0.25 0.761070781051 -special_bonds lj 0 1 1 -Finding 1-2 1-3 1-4 neighbors ... - special bond factors lj: 0 1 1 - special bond factors coul: 0 0 0 - 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 = 0.000 seconds - -# oxRNA2 pair interactions -pair_style hybrid/overlay oxrna2/excv oxrna2/stk oxrna2/hbond oxrna2/xstk oxrna2/coaxstk oxrna2/dh -pair_coeff * * oxrna2/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 -pair_coeff * * oxrna2/stk seqdep ${T} 1.40206 2.77 6.0 0.43 0.93 0.35 0.78 0.9 0 0.95 0.9 0 0.95 1.3 0 0.8 1.3 0 0.8 2.0 0.65 2.0 0.65 -pair_coeff * * oxrna2/stk seqdep 0.1 1.40206 2.77 6.0 0.43 0.93 0.35 0.78 0.9 0 0.95 0.9 0 0.95 1.3 0 0.8 1.3 0 0.8 2.0 0.65 2.0 0.65 -pair_coeff * * oxrna2/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 oxrna2/hbond seqdep 0.870439 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 oxrna2/hbond seqdep 0.870439 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 3 4 oxrna2/hbond seqdep 0.870439 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 * * oxrna2/xstk 59.9626 0.5 0.6 0.42 0.58 2.25 0.505 0.58 1.7 1.266 0.68 1.7 1.266 0.68 1.7 0.309 0.68 1.7 0.309 0.68 -pair_coeff * * oxrna2/coaxstk 80 0.5 0.6 0.42 0.58 2.0 2.592 0.65 1.3 0.151 0.8 0.9 0.685 0.95 0.9 0.685 0.95 2.0 -0.65 2.0 -0.65 -pair_coeff * * oxrna2/dh ${T} ${rhos} 1.02455 -pair_coeff * * oxrna2/dh 0.1 ${rhos} 1.02455 -pair_coeff * * oxrna2/dh 0.1 0.5 1.02455 - -# NVE ensemble -fix 1 all nve/asphere -#fix 2 all langevin ${T} ${T} 2.5 457145 angmom 10 - -timestep 1e-5 - -#comm_style tiled -fix 3 all balance 1000 1.03 shift xyz 10 1.03 -comm_modify cutoff 3.8 - -compute quat all property/atom quatw quati quatj quatk - -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}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz -dump out all custom 1000 out.${number}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz -dump out all custom 1000 out.2.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz -dump_modify out sort id -dump_modify out format line "%d %d %d %22.15le %22.15le %22.15le %d %d %d %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le" - -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 = 4.3014979 - ghost atom cutoff = 4.3014979 - binsize = 2.150749, bins = 19 19 19 - 5 neighbor lists, perpetual/occasional/extra = 5 0 0 - (1) pair oxrna2/excv, perpetual - attributes: half, newton off - pair build: half/bin/newtoff - stencil: full/bin/3d - bin: standard - (2) pair oxrna2/hbond, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (3) pair oxrna2/xstk, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (4) pair oxrna2/coaxstk, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (5) pair oxrna2/dh, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none -WARNING: Communication cutoff adjusted to 4.301497916929199 (../comm.cpp:739) -0 ekin = 2.70475393009871 | erot = 2.80172072918779 | epot = -11.1349465280232 | etot = -5.62847186873667 -Per MPI rank memory allocation (min/avg/max) = 9.578 | 9.607 | 9.692 Mbytes -Step Temp E_pair E_mol TotEng Press Volume - 0 0.12021129 -0.7299505 0.034016337 -0.52688704 5.1214421e-05 64000 -1000 ekin = 2.74425239815417 | erot = 2.79065458610893 | epot = -11.1633788526891 | etot = -5.62847186842597 -2000 ekin = 2.78841691867035 | erot = 2.77992540099535 | epot = -11.196814187725 | etot = -5.62847186805934 -3000 ekin = 2.83938215410022 | erot = 2.77185117591643 | epot = -11.2397051978034 | etot = -5.62847186778672 -4000 ekin = 2.89876217830263 | erot = 2.76816783884241 | epot = -11.295401884792 | etot = -5.62847186764698 -5000 ekin = 2.96742170720769 | erot = 2.76919345829434 | epot = -11.3650870331989 | etot = -5.6284718676969 -6000 ekin = 3.0456300737104 | erot = 2.77376672268247 | epot = -11.4478686641706 | etot = -5.62847186777774 -7000 ekin = 3.13407886898538 | erot = 2.78065913591456 | epot = -11.5432098726293 | etot = -5.6284718677294 -8000 ekin = 3.23400863287743 | erot = 2.78938863934857 | epot = -11.651869139893 | etot = -5.628471867667 -9000 ekin = 3.34625998930257 | erot = 2.80019523753784 | epot = -11.7749270943234 | etot = -5.62847186748303 -10000 ekin = 3.47220350616334 | erot = 2.81464622815281 | epot = -11.9153216015116 | etot = -5.62847186719543 -11000 ekin = 3.61341090096017 | erot = 2.83541090219849 | epot = -12.0772936703878 | etot = -5.62847186722916 -12000 ekin = 3.76971728921061 | erot = 2.8651661044909 | epot = -12.2633552607299 | etot = -5.62847186702835 -13000 ekin = 3.94105577714466 | erot = 2.90597306806357 | epot = -12.4755007121565 | etot = -5.62847186694831 -14000 ekin = 4.12730744896755 | erot = 2.95952862137382 | epot = -12.7153079373023 | etot = -5.62847186696097 -15000 ekin = 4.32776706381547 | erot = 3.02701108512254 | epot = -12.9832500158854 | etot = -5.62847186694737 -16000 ekin = 4.5413969568068 | erot = 3.10924468066181 | epot = -13.2791135046205 | etot = -5.62847186715189 -17000 ekin = 4.76575661763817 | erot = 3.20604355373095 | epot = -13.60027203892 | etot = -5.62847186755086 -18000 ekin = 4.99700491214677 | erot = 3.31611869568271 | epot = -13.9415954758897 | etot = -5.62847186806025 -19000 ekin = 5.23048108112183 | erot = 3.43700077146766 | epot = -14.2959537213472 | etot = -5.62847186875769 -20000 ekin = 5.46074742513047 | erot = 3.56463156086409 | epot = -14.6538508556014 | etot = -5.6284718696068 -21000 ekin = 5.68087058007123 | erot = 3.6925677668172 | epot = -15.0019102179231 | etot = -5.62847187103462 -22000 ekin = 5.88327619983863 | erot = 3.81252322503562 | epot = -15.3242712967755 | etot = -5.62847187190124 -23000 ekin = 6.06249979951972 | erot = 3.91720950057676 | epot = -15.6081811728146 | etot = -5.62847187271808 -24000 ekin = 6.21449712377417 | erot = 4.00104081543186 | epot = -15.8440098121103 | etot = -5.62847187290429 -25000 ekin = 6.33853277809233 | erot = 4.06184542619887 | epot = -16.0288500769827 | etot = -5.62847187269152 -26000 ekin = 6.43627737186988 | erot = 4.1007627843085 | epot = -16.1655120283937 | etot = -5.62847187221534 -27000 ekin = 6.51092447972002 | erot = 4.12134483746818 | epot = -16.260741188824 | etot = -5.6284718716358 -28000 ekin = 6.56622100976658 | erot = 4.12827111510827 | epot = -16.3229639959506 | etot = -5.62847187107576 -29000 ekin = 6.60587340002369 | erot = 4.12622173833913 | epot = -16.3605670089492 | etot = -5.62847187058634 -30000 ekin = 6.63335580501806 | erot = 4.11921545444668 | epot = -16.3810431296794 | etot = -5.62847187021464 -31000 ekin = 6.6521188858925 | erot = 4.10999678317548 | epot = -16.3905875389833 | etot = -5.62847186991534 -32000 ekin = 6.66584763664854 | erot = 4.10024297795119 | epot = -16.3945624842073 | etot = -5.62847186960755 -33000 ekin = 6.67923227191012 | erot = 4.09129207413386 | epot = -16.3989962152632 | etot = -5.62847186921922 -34000 ekin = 6.69756137216817 | erot = 4.08414768607684 | epot = -16.4101809271348 | etot = -5.62847186888979 -35000 ekin = 6.72589628312068 | erot = 4.07950228497966 | epot = -16.4338704366879 | etot = -5.62847186858753 -36000 ekin = 6.76908557113702 | erot = 4.07778615492126 | epot = -16.4753435944364 | etot = -5.62847186837807 -37000 ekin = 6.83097506213393 | erot = 4.07899014040679 | epot = -16.5384370708785 | etot = -5.62847186833777 -38000 ekin = 6.91354703253162 | erot = 4.08242106390429 | epot = -16.6244399649598 | etot = -5.62847186852385 -39000 ekin = 7.01626065739823 | erot = 4.08652171942795 | epot = -16.7312542457771 | etot = -5.62847186895093 -40000 ekin = 7.13573792258319 | erot = 4.08884404540012 | epot = -16.8530538375758 | etot = -5.62847186959248 -41000 ekin = 7.26614194134504 | erot = 4.08627042537772 | epot = -16.9808842370342 | etot = -5.62847187031142 -42000 ekin = 7.40051154120578 | erot = 4.07546023443106 | epot = -17.1044436466274 | etot = -5.62847187099058 -43000 ekin = 7.53157437143681 | erot = 4.05344655359643 | epot = -17.2134927965845 | etot = -5.62847187155127 -44000 ekin = 7.65268317567638 | erot = 4.01819177227237 | epot = -17.299346819823 | etot = -5.62847187187422 -45000 ekin = 7.75845343306884 | erot = 3.96898510895776 | epot = -17.3559104142062 | etot = -5.62847187217958 -46000 ekin = 7.84504377034639 | erot = 3.90454903064797 | epot = -17.3780646733313 | etot = -5.62847187233698 -47000 ekin = 7.91002390820631 | erot = 3.824785965552 | epot = -17.3632817459103 | etot = -5.62847187215201 -48000 ekin = 7.95195705456511 | erot = 3.73154439390009 | epot = -17.3119733204125 | etot = -5.62847187194732 -49000 ekin = 7.97001825706877 | erot = 3.6275200729505 | epot = -17.2260102016182 | etot = -5.62847187159896 -50000 ekin = 7.96375756700445 | erot = 3.51726958365113 | epot = -17.109499021545 | etot = -5.62847187088944 -51000 ekin = 7.9328076130046 | erot = 3.40827188497842 | epot = -16.969551368803 | etot = -5.62847187081996 -52000 ekin = 7.87656811744218 | erot = 3.30207418532543 | epot = -16.8071141735587 | etot = -5.62847187079108 -53000 ekin = 7.79531012541938 | erot = 3.19839984815422 | epot = -16.6221818441149 | etot = -5.62847187054131 -54000 ekin = 7.6895260957037 | erot = 3.09980185481832 | epot = -16.4177998208249 | etot = -5.62847187030289 -55000 ekin = 7.55966222141136 | erot = 3.00897426989547 | epot = -16.1971083614504 | etot = -5.62847187014361 -56000 ekin = 7.40594124508043 | erot = 2.92802865182272 | epot = -15.9624417669779 | etot = -5.62847187007474 -57000 ekin = 7.22816598142035 | erot = 2.85836584281806 | epot = -15.7150036943487 | etot = -5.62847187011032 -58000 ekin = 7.0257305139765 | erot = 2.80066522322048 | epot = -15.4548676074202 | etot = -5.62847187022325 -59000 ekin = 6.80455077165163 | erot = 2.75651944712042 | epot = -15.1895420860973 | etot = -5.62847186732528 -60000 ekin = 6.57760251691554 | erot = 2.72731501678744 | epot = -14.9333893991701 | etot = -5.62847186546714 -61000 ekin = 5.99884053190202 | erot = 2.6501026979173 | epot = -14.2774150331173 | etot = -5.628471803298 -62000 ekin = 5.82217958652088 | erot = 2.65058478195153 | epot = -14.1012361774594 | etot = -5.62847180898695 -63000 ekin = 6.00993174210254 | erot = 2.7114348346641 | epot = -14.3498384845188 | etot = -5.62847190775213 -64000 ekin = 5.8509698505037 | erot = 2.71173917624717 | epot = -14.1911809366077 | etot = -5.62847190985684 -65000 ekin = 5.67959801442735 | erot = 2.70731630130145 | epot = -14.0153862253965 | etot = -5.62847190966768 -66000 ekin = 5.49812382731704 | erot = 2.69646895132486 | epot = -13.8230646880631 | etot = -5.62847190942121 -67000 ekin = 5.31011188753145 | erot = 2.67901331172376 | epot = -13.6175971082583 | etot = -5.62847190900305 -68000 ekin = 5.11964229582587 | erot = 2.65622197273386 | epot = -13.4043361770526 | etot = -5.62847190849287 -69000 ekin = 4.93067975207852 | erot = 2.63014135225674 | epot = -13.1892930124928 | etot = -5.62847190815752 -70000 ekin = 4.74697386617485 | erot = 2.60347312706283 | epot = -12.9789189008748 | etot = -5.62847190763715 -71000 ekin = 4.57222133259569 | erot = 2.57971589798906 | epot = -12.7804091377443 | etot = -5.62847190715951 -72000 ekin = 4.40959648507785 | erot = 2.56228295922467 | epot = -12.6003513510615 | etot = -5.62847190675897 -73000 ekin = 4.26170009573909 | erot = 2.55406076080087 | epot = -12.4442327629948 | etot = -5.62847190645487 -74000 ekin = 4.13052949790825 | erot = 2.55713155841143 | epot = -12.3161329625866 | etot = -5.62847190626696 -75000 ekin = 4.01588192828881 | erot = 2.56608801434057 | epot = -12.2104419139901 | etot = -5.62847197136067 -76000 ekin = 3.95904625854741 | erot = 2.44184942386022 | epot = -12.0293675901711 | etot = -5.62847190776351 -77000 ekin = 4.02755960266361 | erot = 2.46007159499036 | epot = -12.116103109804 | etot = -5.62847191215006 -78000 ekin = 3.98785439943812 | erot = 2.49596945534594 | epot = -12.1122957670967 | etot = -5.62847191231265 -79000 ekin = 3.96575767721423 | erot = 2.54200842335447 | epot = -12.1362380131155 | etot = -5.62847191254684 -80000 ekin = 3.95961954869548 | erot = 2.59604589435592 | epot = -12.1841373558852 | etot = -5.62847191283377 -81000 ekin = 3.96734100032333 | erot = 2.65577062232351 | epot = -12.2515835357819 | etot = -5.6284719131351 -82000 ekin = 3.98651997822109 | erot = 2.71892569307084 | epot = -12.3339175847232 | etot = -5.62847191343124 -83000 ekin = 4.01459300302727 | erot = 2.78352190390199 | epot = -12.4265868206361 | etot = -5.62847191370683 -84000 ekin = 4.04956210608531 | erot = 2.8479662966442 | epot = -12.5260003165345 | etot = -5.62847191380503 -85000 ekin = 4.09049341026842 | erot = 2.91104365381102 | epot = -12.6300089781181 | etot = -5.62847191403861 -86000 ekin = 4.13484812560019 | erot = 2.9720116541909 | epot = -12.7353316940204 | etot = -5.62847191422934 -87000 ekin = 4.1800382918462 | erot = 3.03078479878285 | epot = -12.8392950049954 | etot = -5.62847191436634 -88000 ekin = 4.22360704724701 | erot = 3.0879657400032 | epot = -12.9400447017002 | etot = -5.62847191445002 -89000 ekin = 4.26326024607288 | erot = 3.14481288279481 | epot = -13.036545043336 | etot = -5.62847191446827 -90000 ekin = 4.29588111790582 | erot = 3.20341713777007 | epot = -13.12777017033 | etot = -5.62847191465414 -91000 ekin = 4.3169778457778 | erot = 3.26736040230148 | epot = -13.2128101626457 | etot = -5.62847191456645 -92000 ekin = 4.32507837347549 | erot = 3.3393160194455 | epot = -13.2928663075901 | etot = -5.62847191466915 -93000 ekin = 4.31872212432171 | erot = 3.42036541916765 | epot = -13.3675594581779 | etot = -5.62847191468857 -94000 ekin = 4.29660005793273 | erot = 3.51205694754388 | epot = -13.4371289201541 | etot = -5.62847191467748 -95000 ekin = 4.25789021838828 | erot = 3.61606475666823 | epot = -13.5024268896672 | etot = -5.62847191461066 -96000 ekin = 4.20253661926493 | erot = 3.73412422729639 | epot = -13.5651327610314 | etot = -5.6284719144701 -97000 ekin = 4.13146529060017 | erot = 3.8680303743927 | epot = -13.627967579342 | etot = -5.62847191434911 -98000 ekin = 4.04669071975362 | erot = 4.01885670334698 | epot = -13.6940193371954 | etot = -5.62847191409479 -99000 ekin = 3.95128630061912 | erot = 4.18772840013427 | epot = -13.7674866145627 | etot = -5.62847191380928 -100000 ekin = 3.84921784883081 | erot = 4.37558821791238 | epot = -13.8532779802875 | etot = -5.62847191354432 -101000 ekin = 3.74501223923312 | erot = 4.58258429231741 | epot = -13.9560684449146 | etot = -5.62847191336403 -102000 ekin = 3.64330024870582 | erot = 4.80764134110067 | epot = -14.0794135031374 | etot = -5.62847191333087 -103000 ekin = 3.54831662006285 | erot = 5.04811575607496 | epot = -14.2249042896175 | etot = -5.62847191347966 -104000 ekin = 3.4634977206494 | erot = 5.29960820358444 | epot = -14.3915778382037 | etot = -5.62847191396988 -105000 ekin = 3.39136254536271 | erot = 5.55507704359984 | epot = -14.5749115034251 | etot = -5.62847191446257 -106000 ekin = 3.33356403744409 | erot = 5.80718759324928 | epot = -14.7692235454839 | etot = -5.62847191479058 -107000 ekin = 3.29209861353699 | erot = 6.0490668738674 | epot = -14.9696374027453 | etot = -5.62847191534095 -108000 ekin = 3.26748487341106 | erot = 6.2741824365969 | epot = -15.1701392258627 | etot = -5.62847191585477 -109000 ekin = 3.25930506886601 | erot = 6.47585417244292 | epot = -15.3636311580687 | etot = -5.62847191675981 -110000 ekin = 3.26568272829098 | erot = 6.64602097207883 | epot = -15.5401756176979 | etot = -5.62847191732811 -111000 ekin = 3.28520059172619 | erot = 6.77857539600267 | epot = -15.692247905526 | etot = -5.62847191779711 -112000 ekin = 3.31659315707433 | erot = 6.86862760563874 | epot = -15.8136926809238 | etot = -5.6284719182107 -113000 ekin = 3.3586014423093 | erot = 6.91335224014723 | epot = -15.900425600656 | etot = -5.6284719181995 -114000 ekin = 3.41073468124676 | erot = 6.91406610981085 | epot = -15.9532727088324 | etot = -5.62847191777475 -115000 ekin = 3.47381531534278 | erot = 6.87643065686273 | epot = -15.9787178894058 | etot = -5.62847191720034 -116000 ekin = 3.54886437558773 | erot = 6.8071113952899 | epot = -15.9844476879565 | etot = -5.62847191707888 -117000 ekin = 3.6346740920495 | erot = 6.71320827683473 | epot = -15.9763542854618 | etot = -5.62847191657758 -118000 ekin = 3.72815555523563 | erot = 6.60276001485475 | epot = -15.9593874864256 | etot = -5.62847191633521 -119000 ekin = 3.82420980363925 | erot = 6.48288858478196 | epot = -15.9355703049686 | etot = -5.62847191654741 -120000 ekin = 3.91797748357223 | erot = 6.35662792089788 | epot = -15.9030773212275 | etot = -5.62847191675741 -121000 ekin = 4.00591742044039 | erot = 6.22468993027016 | epot = -15.8590792676428 | etot = -5.62847191693228 -122000 ekin = 4.08550270322373 | erot = 6.08676575288842 | epot = -15.8007403736371 | etot = -5.62847191752491 -123000 ekin = 4.15433540908383 | erot = 5.9407157229031 | epot = -15.7235230494648 | etot = -5.6284719174779 -124000 ekin = 4.21272085203612 | erot = 5.78590733869413 | epot = -15.6271001078557 | etot = -5.62847191712543 -125000 ekin = 4.26325970413196 | erot = 5.6246737368656 | epot = -15.5164053575241 | etot = -5.6284719165265 -126000 ekin = 4.3088059798051 | erot = 5.46113290467105 | epot = -15.3984108007459 | etot = -5.62847191626975 -127000 ekin = 4.35136313111014 | erot = 5.29960307371348 | epot = -15.279438120582 | etot = -5.62847191575839 -128000 ekin = 4.39391383900474 | erot = 5.14386269106651 | epot = -15.1662484454477 | etot = -5.62847191537649 -129000 ekin = 4.43858036063608 | erot = 4.99693296064701 | epot = -15.0639852363966 | etot = -5.62847191511354 -130000 ekin = 4.48619887382468 | erot = 4.86092637377882 | epot = -14.9755971627245 | etot = -5.62847191512104 -131000 ekin = 4.53629967746032 | erot = 4.73552279955439 | epot = -14.90029439217 | etot = -5.62847191515529 -132000 ekin = 4.58794392436667 | erot = 4.62012473201844 | epot = -14.8365405715605 | etot = -5.62847191517544 -133000 ekin = 4.63977927970769 | erot = 4.51475331813915 | epot = -14.7830045130158 | etot = -5.628471915169 -134000 ekin = 4.69096227444539 | erot = 4.41936571520071 | epot = -14.7387999047816 | etot = -5.62847191513551 -135000 ekin = 4.74083332631961 | erot = 4.33399770983601 | epot = -14.7033029512372 | etot = -5.62847191508159 -136000 ekin = 4.78901374177297 | erot = 4.25873574864783 | epot = -14.6762214054327 | etot = -5.62847191501192 -137000 ekin = 4.83519033966169 | erot = 4.1934558470929 | epot = -14.6571181018635 | etot = -5.62847191510893 -138000 ekin = 4.87857190019151 | erot = 4.13759960010494 | epot = -14.6446434153646 | etot = -5.62847191506818 -139000 ekin = 4.91933904268535 | erot = 4.0904184140817 | epot = -14.6382293717806 | etot = -5.62847191501353 -140000 ekin = 4.95802132610616 | erot = 4.05108530565804 | epot = -14.6375785467331 | etot = -5.62847191496892 -141000 ekin = 4.99519923255259 | erot = 4.01864210163677 | epot = -14.6423132491268 | etot = -5.62847191493745 -142000 ekin = 5.03134031865305 | erot = 3.99210960072515 | epot = -14.6519218343068 | etot = -5.62847191492855 -143000 ekin = 5.06663282814537 | erot = 3.97056100872312 | epot = -14.6656657518152 | etot = -5.6284719149467 -144000 ekin = 5.10088003253911 | erot = 3.95318385936722 | epot = -14.6825358068971 | etot = -5.62847191499075 -145000 ekin = 5.13347728619368 | erot = 3.93933318432728 | epot = -14.701282385576 | etot = -5.62847191505505 -146000 ekin = 5.16346418936999 | erot = 3.92856945833647 | epot = -14.7205055628375 | etot = -5.62847191513103 -147000 ekin = 5.18962884502086 | erot = 3.92067778970179 | epot = -14.7387785499324 | etot = -5.62847191520974 -148000 ekin = 5.21063630105021 | erot = 3.91566839447851 | epot = -14.7547766108115 | etot = -5.62847191528273 -149000 ekin = 5.22515818277301 | erot = 3.91376203384998 | epot = -14.7673921319662 | etot = -5.62847191534317 -150000 ekin = 5.23199081771441 | erot = 3.91536756918901 | epot = -14.7758303022882 | etot = -5.6284719153848 -151000 ekin = 5.23025857434906 | erot = 3.92102977399581 | epot = -14.7797602637304 | etot = -5.62847191538551 -152000 ekin = 5.21970456277655 | erot = 3.93136599417317 | epot = -14.7795424723198 | etot = -5.62847191537006 -153000 ekin = 5.20020715643981 | erot = 3.94729684642996 | epot = -14.7759759181581 | etot = -5.62847191528838 -154000 ekin = 5.17219962280951 | erot = 3.96989664945392 | epot = -14.7705681875107 | etot = -5.62847191524726 -155000 ekin = 5.13597939415266 | erot = 4.00025654377844 | epot = -14.7647078530835 | etot = -5.62847191515243 -156000 ekin = 5.0922745653888 | erot = 4.03969792967814 | epot = -14.7604444100935 | etot = -5.62847191502654 -157000 ekin = 5.04214374655907 | erot = 4.08965648366315 | epot = -14.7602721451224 | etot = -5.62847191490022 -158000 ekin = 4.9866407689382 | erot = 4.15175637520563 | epot = -14.7668690589144 | etot = -5.62847191477059 -159000 ekin = 4.92656708226485 | erot = 4.22693785976636 | epot = -14.7819768568022 | etot = -5.62847191477095 -160000 ekin = 4.86235166665109 | erot = 4.31524574981695 | epot = -14.8060693313538 | etot = -5.62847191488572 -161000 ekin = 4.79340744408544 | erot = 4.4163419215564 | epot = -14.8382212806386 | etot = -5.62847191499671 -162000 ekin = 4.71931679137324 | erot = 4.52911647420256 | epot = -14.8769051807437 | etot = -5.62847191516795 -163000 ekin = 4.63965178838042 | erot = 4.65170333188688 | epot = -14.9198270356127 | etot = -5.62847191534538 -164000 ekin = 4.55406399624433 | erot = 4.78166301740306 | epot = -14.9641989292976 | etot = -5.62847191565024 -165000 ekin = 4.46213996067538 | erot = 4.91530272158872 | epot = -15.0059145982058 | etot = -5.62847191594168 -166000 ekin = 4.36388109534925 | erot = 5.04805357548563 | epot = -15.0404065870414 | etot = -5.62847191620655 -167000 ekin = 4.25995046842461 | erot = 5.17511068522234 | epot = -15.0635330700698 | etot = -5.62847191642284 -168000 ekin = 4.15154354282116 | erot = 5.29182746831874 | epot = -15.0718429277121 | etot = -5.62847191657216 -169000 ekin = 4.04026084727443 | erot = 5.39411747728052 | epot = -15.0628502412095 | etot = -5.62847191665458 -170000 ekin = 3.92797723838258 | erot = 5.47890367159862 | epot = -15.0353528265931 | etot = -5.62847191661195 -171000 ekin = 3.81680551395717 | erot = 5.54460219961085 | epot = -14.9898796300178 | etot = -5.62847191644981 -172000 ekin = 3.70912194360747 | erot = 5.59119877272625 | epot = -14.9287926324934 | etot = -5.62847191615965 -173000 ekin = 3.60767008609829 | erot = 5.62020496675939 | epot = -14.8563469686142 | etot = -5.62847191575651 -174000 ekin = 3.51593123142523 | erot = 5.63484613588012 | epot = -14.7792492818537 | etot = -5.62847191454837 -175000 ekin = 3.43946966413698 | erot = 5.64148825119033 | epot = -14.7094298295793 | etot = -5.62847191425196 -176000 ekin = 3.38149964339841 | erot = 5.64304584979551 | epot = -14.6530174072201 | etot = -5.62847191402616 -177000 ekin = 3.34426304280155 | erot = 5.6407558950051 | epot = -14.6134908517374 | etot = -5.62847191393072 -178000 ekin = 3.32907821317965 | erot = 5.63429171925317 | epot = -14.5918418466191 | etot = -5.62847191418632 -179000 ekin = 3.335532868292 | erot = 5.62088708741513 | epot = -14.5848918700463 | etot = -5.62847191433917 -180000 ekin = 3.36333384277115 | erot = 5.59827011329225 | epot = -14.5900758706821 | etot = -5.62847191461865 -181000 ekin = 3.4111832274458 | erot = 5.56369949232898 | epot = -14.6033546347477 | etot = -5.6284719149729 -182000 ekin = 3.47666657813831 | erot = 5.51442909119458 | epot = -14.6195675846751 | etot = -5.62847191534219 -183000 ekin = 3.55646627297047 | erot = 5.44847615754844 | epot = -14.6334143461259 | etot = -5.62847191560695 -184000 ekin = 3.64671110623843 | erot = 5.36528131962605 | epot = -14.6404643416911 | etot = -5.62847191582664 -185000 ekin = 3.74294243854203 | erot = 5.26596644090231 | epot = -14.6373807953587 | etot = -5.62847191591432 -186000 ekin = 3.84064021177386 | erot = 5.15359326679041 | epot = -14.6227053944214 | etot = -5.62847191585716 -187000 ekin = 3.93563840594985 | erot = 5.03296537332542 | epot = -14.5970756949497 | etot = -5.62847191567439 -188000 ekin = 4.02444308409274 | erot = 4.91004205202712 | epot = -14.5629570515419 | etot = -5.62847191542199 -189000 ekin = 4.10437481570285 | erot = 4.79101157926071 | epot = -14.5238583101468 | etot = -5.62847191518322 -190000 ekin = 4.17348832619967 | erot = 4.68117061833162 | epot = -14.4831308595854 | etot = -5.62847191505416 -191000 ekin = 4.23028845394417 | erot = 4.58386192798927 | epot = -14.4426222970246 | etot = -5.62847191509118 -192000 ekin = 4.2735805406063 | erot = 4.49984530057659 | epot = -14.4018977564815 | etot = -5.62847191529862 -193000 ekin = 4.2459291199379 | erot = 4.46741799187819 | epot = -14.3418190226935 | etot = -5.62847191087741 -194000 ekin = 4.19994174150901 | erot = 4.47173701960833 | epot = -14.3001506793695 | etot = -5.62847191825219 -195000 ekin = 4.19981139522181 | erot = 4.40365513590497 | epot = -14.2319384423513 | etot = -5.6284719112245 -196000 ekin = 4.18831859749951 | erot = 4.328213784087 | epot = -14.1450042928974 | etot = -5.62847191131092 -197000 ekin = 4.16445522600501 | erot = 4.2468691966353 | epot = -14.0397963337849 | etot = -5.62847191114461 -198000 ekin = 4.1307492037297 | erot = 4.15919636754727 | epot = -13.918417482026 | etot = -5.62847191074906 -199000 ekin = 4.09062074736211 | erot = 4.06700829109988 | epot = -13.7861009486933 | etot = -5.62847191023133 -200000 ekin = 4.04792338687249 | erot = 3.97356549445504 | epot = -13.6499607909724 | etot = -5.62847190964484 -201000 ekin = 4.00668244919831 | erot = 3.88277215509139 | epot = -13.5179265133929 | etot = -5.62847190910321 -202000 ekin = 3.9706339247179 | erot = 3.79828207702256 | epot = -13.397387910413 | etot = -5.62847190867254 -203000 ekin = 3.94283665189453 | erot = 3.72290259923935 | epot = -13.2942111595207 | etot = -5.62847190838679 -204000 ekin = 3.92540743372236 | erot = 3.65835216262537 | epot = -13.2122315045988 | etot = -5.62847190825109 -205000 ekin = 3.91946432177392 | erot = 3.60562062221077 | epot = -13.1535568521744 | etot = -5.62847190818971 -206000 ekin = 3.92515912499527 | erot = 3.56510062726736 | epot = -13.1187316605182 | etot = -5.6284719082556 -207000 ekin = 3.94166066189686 | erot = 3.53643554885231 | epot = -13.1065681191313 | etot = -5.62847190838215 -208000 ekin = 3.96741904659752 | erot = 3.51909285319121 | epot = -13.1149838083252 | etot = -5.62847190853646 -209000 ekin = 3.99456273872773 | erot = 3.5008331585052 | epot = -13.1238678065935 | etot = -5.62847190936053 -210000 ekin = 4.04796401860463 | erot = 3.49168954891055 | epot = -13.1681254815419 | etot = -5.62847191402673 -211000 ekin = 4.09773342716127 | erot = 3.49304812013042 | epot = -13.2192534546379 | etot = -5.62847190734618 -212000 ekin = 4.14205596974498 | erot = 3.50221111647982 | epot = -13.2727389936918 | etot = -5.62847190746705 -213000 ekin = 4.18461227969386 | erot = 3.51992604962542 | epot = -13.3330102373263 | etot = -5.628471908007 -214000 ekin = 4.2229180122116 | erot = 3.54318058638071 | epot = -13.3945705067423 | etot = -5.62847190814997 -215000 ekin = 4.25639069944202 | erot = 3.57018634833031 | epot = -13.4550489560092 | etot = -5.62847190823688 -216000 ekin = 4.28517056130931 | erot = 3.59920416165437 | epot = -13.5128466312826 | etot = -5.62847190831891 -217000 ekin = 4.30951457891511 | erot = 3.62862634730577 | epot = -13.5666128346102 | etot = -5.62847190838931 -218000 ekin = 4.3302274909774 | erot = 3.65639118247571 | epot = -13.6150905819329 | etot = -5.62847190847977 -219000 ekin = 4.34822739188957 | erot = 3.68015661121664 | epot = -13.6568559116901 | etot = -5.62847190858389 -220000 ekin = 4.36437280258544 | erot = 3.69755509928573 | epot = -13.6903998105173 | etot = -5.62847190864617 -221000 ekin = 4.37954317243622 | erot = 3.70660976824299 | epot = -13.714624849372 | etot = -5.62847190869276 -222000 ekin = 4.39451292717286 | erot = 3.70596363375308 | epot = -13.7289484695955 | etot = -5.62847190866958 -223000 ekin = 4.41008213189184 | erot = 3.69513355487323 | epot = -13.7336875953399 | etot = -5.62847190857482 -224000 ekin = 4.42678943726429 | erot = 3.67466536393368 | epot = -13.7299267097388 | etot = -5.62847190854085 -225000 ekin = 4.4446070170116 | erot = 3.64600909387798 | epot = -13.7190880192597 | etot = -5.62847190837011 -226000 ekin = 4.47380092382402 | erot = 3.58830814097906 | epot = -13.6905809780341 | etot = -5.62847191323106 -227000 ekin = 4.56056009803676 | erot = 3.4726930683181 | epot = -13.6617250773541 | etot = -5.62847191099925 -228000 ekin = 4.6108332753125 | erot = 3.40803816010796 | epot = -13.6473433475456 | etot = -5.62847191212517 -229000 ekin = 4.63150013168171 | erot = 3.35898149000328 | epot = -13.6189535337034 | etot = -5.62847191201845 -230000 ekin = 4.65431068144226 | erot = 3.31343017818105 | epot = -13.596212771626 | etot = -5.62847191200268 -231000 ekin = 4.67934821405043 | erot = 3.27332737526856 | epot = -13.5811475014864 | etot = -5.62847191216743 -232000 ekin = 4.70592354946518 | erot = 3.23944506667318 | epot = -13.5738405284619 | etot = -5.6284719123235 -233000 ekin = 4.73271416122752 | erot = 3.21144788525661 | epot = -13.5726339590448 | etot = -5.62847191256071 -234000 ekin = 4.75943444985266 | erot = 3.19078729233522 | epot = -13.5786936545813 | etot = -5.62847191239342 -235000 ekin = 4.78642241818323 | erot = 3.1802119397679 | epot = -13.5951062703988 | etot = -5.62847191244764 -236000 ekin = 4.81315037988461 | erot = 3.18017325334985 | epot = -13.6217955457024 | etot = -5.62847191246799 -237000 ekin = 4.83923297185794 | erot = 3.19145400453578 | epot = -13.6591588888862 | etot = -5.62847191249251 -238000 ekin = 4.86487585932032 | erot = 3.21481908800548 | epot = -13.708166859741 | etot = -5.62847191241519 -239000 ekin = 4.89063931715144 | erot = 3.25114955282307 | epot = -13.7702607826898 | etot = -5.62847191271528 -240000 ekin = 4.91656145052717 | erot = 3.29901781219184 | epot = -13.8440511754972 | etot = -5.62847191277818 -241000 ekin = 4.94245255089475 | erot = 3.35699698381876 | epot = -13.9279214477177 | etot = -5.62847191300422 -242000 ekin = 4.96767380346211 | erot = 3.42365009426279 | epot = -14.0197958109264 | etot = -5.62847191320152 -243000 ekin = 5.0057344622477 | erot = 3.47030260470028 | epot = -14.1045089792089 | etot = -5.62847191226096 -244000 ekin = 5.06987350320887 | erot = 3.50985787352608 | epot = -14.2082032933033 | etot = -5.6284719165684 -245000 ekin = 5.08405115957487 | erot = 3.57323736718718 | epot = -14.2857604930717 | etot = -5.62847196630966 -246000 ekin = 5.13867281568981 | erot = 3.5302241078692 | epot = -14.2973688418991 | etot = -5.62847191834013 -247000 ekin = 5.24446071734626 | erot = 3.6370719263987 | epot = -14.5100045566477 | etot = -5.62847191290278 -248000 ekin = 5.23528120841493 | erot = 3.74023330974172 | epot = -14.6039864311655 | etot = -5.62847191300886 -249000 ekin = 5.21260078434886 | erot = 3.83729795660351 | epot = -14.6783706538247 | etot = -5.62847191287231 -250000 ekin = 5.17839081250001 | erot = 3.92749000333999 | epot = -14.734352728447 | etot = -5.62847191260704 -251000 ekin = 5.13586036333638 | erot = 4.01108345357868 | epot = -14.7754157290661 | etot = -5.628471912151 -252000 ekin = 5.0891829210612 | erot = 4.09018694184797 | epot = -14.8078417745596 | etot = -5.62847191165043 -253000 ekin = 5.04264218495095 | erot = 4.16759058212263 | epot = -14.838704678282 | etot = -5.62847191120844 -254000 ekin = 4.99116344078048 | erot = 4.24248912288112 | epot = -14.8621245493453 | etot = -5.62847198568369 -255000 ekin = 4.72637462797871 | erot = 4.24407837664264 | epot = -14.5989249325882 | etot = -5.6284719279668 -256000 ekin = 4.5983410999774 | erot = 4.36369782211666 | epot = -14.5905108365033 | etot = -5.62847191440919 -257000 ekin = 4.77089539877151 | erot = 4.60066315316504 | epot = -15.0000305289983 | etot = -5.62847197706171 -258000 ekin = 4.85704242989419 | erot = 4.66807324377228 | epot = -15.1535875814204 | etot = -5.62847190775396 -259000 ekin = 4.89901811471739 | erot = 4.72718635922047 | epot = -15.2546763808625 | etot = -5.62847190692464 -260000 ekin = 4.94107094738747 | erot = 4.79406863686981 | epot = -15.3636114914173 | etot = -5.62847190716002 -261000 ekin = 4.98242309074267 | erot = 4.86508628582396 | epot = -15.4759812846277 | etot = -5.6284719080611 -262000 ekin = 5.01659840997846 | erot = 4.93871137849118 | epot = -15.5837816973714 | etot = -5.62847190890171 -263000 ekin = 5.03982661193798 | erot = 5.00983839413087 | epot = -15.6781369155771 | etot = -5.62847190950828 -264000 ekin = 5.04732696349148 | erot = 5.07389667599964 | epot = -15.7496955495982 | etot = -5.62847191010705 -265000 ekin = 5.03448807084358 | erot = 5.12688367714283 | epot = -15.7898436586255 | etot = -5.62847191063912 -266000 ekin = 4.99773438958879 | erot = 5.16480683532682 | epot = -15.7910131359658 | etot = -5.62847191105018 -267000 ekin = 4.93508497405503 | erot = 5.18388050751039 | epot = -15.7474373928691 | etot = -5.62847191130366 -268000 ekin = 4.84654531470116 | erot = 5.18063468559632 | epot = -15.6556519116821 | etot = -5.62847191138465 -269000 ekin = 4.7342321427388 | erot = 5.15198859732445 | epot = -15.5146926513542 | etot = -5.62847191129093 -270000 ekin = 4.60224202247752 | erot = 5.09540688817357 | epot = -15.3261208188898 | etot = -5.62847190823866 -271000 ekin = 4.45636876654147 | erot = 5.0092331738847 | epot = -15.0940738481936 | etot = -5.62847190776746 -272000 ekin = 4.30375505734686 | erot = 4.89315778304338 | epot = -14.8253847474875 | etot = -5.62847190709727 -273000 ekin = 4.15244061479158 | erot = 4.74862648123289 | epot = -14.5295390022864 | etot = -5.62847190626192 -274000 ekin = 4.01137482333751 | erot = 4.57896672456254 | epot = -14.2188134532144 | etot = -5.62847190531435 -275000 ekin = 3.87388872891805 | erot = 4.38950805794852 | epot = -13.8918687169804 | etot = -5.62847193011386 -276000 ekin = 3.70828148349795 | erot = 4.18975567949746 | epot = -13.5265090654603 | etot = -5.62847190246493 -277000 ekin = 3.74025187940053 | erot = 3.98894405210149 | epot = -13.3576678645607 | etot = -5.62847193305864 -278000 ekin = 3.74221760775279 | erot = 3.77038543691523 | epot = -13.1410749479091 | etot = -5.62847190324104 -279000 ekin = 3.75220115766707 | erot = 3.55790331814348 | epot = -12.9385763794525 | etot = -5.62847190364194 -280000 ekin = 3.77561814014602 | erot = 3.35781654492272 | epot = -12.7619065883775 | etot = -5.6284719033088 -281000 ekin = 3.81272927484946 | erot = 3.17409695196084 | epot = -12.6152981298173 | etot = -5.62847190300698 -282000 ekin = 3.8650198803709 | erot = 3.00952640154842 | epot = -12.5030181842075 | etot = -5.62847190228818 -283000 ekin = 3.93628900407371 | erot = 2.86613168181802 | epot = -12.4308925881286 | etot = -5.62847190223686 -284000 ekin = 4.02702703050937 | erot = 2.74480306500037 | epot = -12.4003019979073 | etot = -5.62847190239756 -285000 ekin = 4.14139706640688 | erot = 2.64599110157868 | epot = -12.415860069173 | etot = -5.62847190118749 -286000 ekin = 4.28525774918737 | erot = 2.56950762489262 | epot = -12.4832372763276 | etot = -5.62847190224757 -287000 ekin = 4.44987555796033 | erot = 2.51493810068412 | epot = -12.5932855609626 | etot = -5.62847190231813 -288000 ekin = 4.63520922265196 | erot = 2.48100112555789 | epot = -12.744682251553 | etot = -5.62847190334311 -289000 ekin = 4.83125797005919 | erot = 2.46527241539785 | epot = -12.9250022896926 | etot = -5.6284719042356 -290000 ekin = 5.02763799219706 | erot = 2.46542435682136 | epot = -13.1215342541046 | etot = -5.62847190508614 -291000 ekin = 5.21465468575957 | erot = 2.47913524144863 | epot = -13.3222618329728 | etot = -5.62847190576458 -292000 ekin = 5.38472348790202 | erot = 2.5041643032936 | epot = -13.5173596974345 | etot = -5.62847190623886 -293000 ekin = 5.53302487062802 | erot = 2.53823701976651 | epot = -13.6997337969567 | etot = -5.6284719065622 -294000 ekin = 5.65718701899293 | erot = 2.57877496353312 | epot = -13.8644338893377 | etot = -5.62847190681162 -295000 ekin = 5.75652780496415 | erot = 2.62269919784384 | epot = -14.0076989098378 | etot = -5.62847190702984 -296000 ekin = 5.83139499491232 | erot = 2.66652171229258 | epot = -14.1263886144137 | etot = -5.62847190720875 -297000 ekin = 5.88282356331969 | erot = 2.70675614330348 | epot = -14.2180516139344 | etot = -5.62847190731125 -298000 ekin = 5.91239748765017 | erot = 2.74048494300967 | epot = -14.2813543379696 | etot = -5.62847190730976 -299000 ekin = 5.92208198046302 | erot = 2.7658529930222 | epot = -14.3164068806914 | etot = -5.62847190720614 -300000 ekin = 5.91390942018638 | erot = 2.78233336188674 | epot = -14.324714689099 | etot = -5.62847190702586 -301000 ekin = 5.88962133511142 | erot = 2.7907435367592 | epot = -14.3088367786656 | etot = -5.62847190679494 -302000 ekin = 5.85048781420819 | erot = 2.79307875791685 | epot = -14.2720384786482 | etot = -5.62847190652318 -303000 ekin = 5.79743517876854 | erot = 2.79223225552545 | epot = -14.2181393405041 | etot = -5.62847190621011 -304000 ekin = 5.73124340760361 | erot = 2.79262915089269 | epot = -14.1523444641601 | etot = -5.62847190566384 -305000 ekin = 5.6525826846959 | erot = 2.79940899091188 | epot = -14.0804635809897 | etot = -5.62847190538192 -306000 ekin = 5.56254653522781 | erot = 2.81503734235279 | epot = -14.0060557827393 | etot = -5.62847190515871 -307000 ekin = 5.46251129680399 | erot = 2.84075892386306 | epot = -13.9317421257015 | etot = -5.62847190503446 -308000 ekin = 5.35391293499449 | erot = 2.87633235164438 | epot = -13.8587171916715 | etot = -5.62847190503264 -309000 ekin = 5.2380500741113 | erot = 2.91996940723583 | epot = -13.7864913863831 | etot = -5.62847190503601 -310000 ekin = 5.11613875821884 | erot = 2.96880482960341 | epot = -13.7134154931087 | etot = -5.62847190528648 -311000 ekin = 4.98925852658652 | erot = 3.01839769776058 | epot = -13.6361281298153 | etot = -5.62847190546825 -312000 ekin = 4.85867326621518 | erot = 3.06421411593807 | epot = -13.5513592877758 | etot = -5.62847190562251 -313000 ekin = 4.72585112666549 | erot = 3.10236590330291 | epot = -13.4566889356326 | etot = -5.62847190566415 -314000 ekin = 4.59293421045381 | erot = 3.13002199529404 | epot = -13.3514281113052 | etot = -5.62847190555729 -315000 ekin = 4.4627066997064 | erot = 3.14588950387965 | epot = -13.2370681089042 | etot = -5.62847190531813 -316000 ekin = 4.33845457033203 | erot = 3.15016989318611 | epot = -13.1170963685038 | etot = -5.62847190498567 -317000 ekin = 4.22370149066224 | erot = 3.14429402987658 | epot = -12.9964674251464 | etot = -5.62847190460756 -318000 ekin = 4.12188681799686 | erot = 3.13056754978643 | epot = -12.8809262720098 | etot = -5.62847190422654 -319000 ekin = 4.03607214170871 | erot = 3.11184182787653 | epot = -12.7763858734568 | etot = -5.62847190387152 -320000 ekin = 3.96873641007907 | erot = 3.09128048612339 | epot = -12.688488799756 | etot = -5.62847190355351 -321000 ekin = 3.92167797368546 | erot = 3.07226107994542 | epot = -12.6224109569023 | etot = -5.62847190327139 -322000 ekin = 3.8960097142194 | erot = 3.05833648374953 | epot = -12.5828181009975 | etot = -5.62847190302861 -323000 ekin = 3.89216326551543 | erot = 3.0532307872066 | epot = -12.5738659555595 | etot = -5.62847190283749 -324000 ekin = 3.90971752720657 | erot = 3.06065920137825 | epot = -12.5988486315853 | etot = -5.62847190300047 -325000 ekin = 3.94474197767268 | erot = 3.08325557842916 | epot = -12.6564694593518 | etot = -5.62847190324995 -326000 ekin = 3.99225791211897 | erot = 3.12131666196214 | epot = -12.742046477854 | etot = -5.62847190377287 -327000 ekin = 4.047157518191 | erot = 3.17277573873514 | epot = -12.8484051615009 | etot = -5.62847190457475 -328000 ekin = 4.10306827949969 | erot = 3.2328980910145 | epot = -12.964438276116 | etot = -5.62847190560186 -329000 ekin = 4.15294077797405 | erot = 3.29460254686706 | epot = -13.076015231516 | etot = -5.62847190667492 -330000 ekin = 4.1904608637893 | erot = 3.34957314359003 | epot = -13.1685059148823 | etot = -5.62847190750294 -331000 ekin = 4.21187936705087 | erot = 3.38989153266343 | epot = -13.2302428076831 | etot = -5.62847190796882 -332000 ekin = 4.21589857653964 | erot = 3.41075094374536 | epot = -13.2551214281407 | etot = -5.62847190785568 -333000 ekin = 4.20485266000532 | erot = 3.41174399824562 | epot = -13.2450685654464 | etot = -5.62847190719542 -334000 ekin = 4.18435368276617 | erot = 3.39692225044008 | epot = -13.2097478393658 | etot = -5.62847190615951 -335000 ekin = 4.16205455861975 | erot = 3.37367623593909 | epot = -13.1642026995469 | etot = -5.62847190498801 -336000 ekin = 4.14609491421151 | erot = 3.35093309666115 | epot = -13.1254999147779 | etot = -5.62847190390525 -337000 ekin = 4.14364358931889 | erot = 3.3373696460562 | epot = -13.1094851384478 | etot = -5.62847190307275 -338000 ekin = 4.15982493123665 | erot = 3.33968220642664 | epot = -13.1279790403949 | etot = -5.62847190273164 -339000 ekin = 4.19714166716502 | erot = 3.36120406394443 | epot = -13.1868176337171 | etot = -5.6284719026077 -340000 ekin = 4.25518474381703 | erot = 3.40394456534442 | epot = -13.2876012119618 | etot = -5.62847190280037 -341000 ekin = 4.33079125360721 | erot = 3.46797257818222 | epot = -13.4272357350295 | etot = -5.62847190324003 -342000 ekin = 4.41854745259014 | erot = 3.55173943759921 | epot = -13.5987587940374 | etot = -5.62847190384803 -343000 ekin = 4.51153864838651 | erot = 3.65250494550752 | epot = -13.7925154984427 | etot = -5.62847190454867 -344000 ekin = 4.60219231317934 | erot = 3.76671918648138 | epot = -13.9973834049171 | etot = -5.6284719052564 -345000 ekin = 4.68312343519931 | erot = 3.89042211424799 | epot = -14.2020174553524 | etot = -5.62847190590513 -346000 ekin = 4.74786790539669 | erot = 4.01955036384103 | epot = -14.3958901756814 | etot = -5.62847190644372 -347000 ekin = 4.79150376886026 | erot = 4.15019529884424 | epot = -14.5701709745013 | etot = -5.62847190679678 -348000 ekin = 4.81117855585283 | erot = 4.27877359764576 | epot = -14.7184240605496 | etot = -5.62847190705096 -349000 ekin = 4.80564918858973 | erot = 4.40205662692522 | epot = -14.8361777226847 | etot = -5.62847190716974 -350000 ekin = 4.77545945328669 | erot = 4.51714564005536 | epot = -14.9210770005372 | etot = -5.62847190719515 -351000 ekin = 4.72262273321602 | erot = 4.62116010888737 | epot = -14.9722547493095 | etot = -5.62847190720615 -352000 ekin = 4.65007958813589 | erot = 4.71078593021341 | epot = -14.9893374256312 | etot = -5.62847190728187 -353000 ekin = 4.56109157464666 | erot = 4.78180335584297 | epot = -14.9713668379544 | etot = -5.62847190746476 -354000 ekin = 4.45876151245766 | erot = 4.82895979647749 | epot = -14.9161932166601 | etot = -5.62847190772498 -355000 ekin = 4.34584612944697 | erot = 4.84663553109143 | epot = -14.8209535684649 | etot = -5.62847190792654 -356000 ekin = 4.22495470320128 | erot = 4.83038190909052 | epot = -14.6838085201832 | etot = -5.62847190789137 -357000 ekin = 4.09903296593978 | erot = 4.77873075093834 | epot = -14.5062356243625 | etot = -5.62847190748435 -358000 ekin = 3.97178667555237 | erot = 4.694445610496 | epot = -14.2947041927595 | etot = -5.62847190671115 -359000 ekin = 3.84767298928786 | erot = 4.58431182213549 | epot = -14.0604567171777 | etot = -5.6284719057544 -360000 ekin = 3.73136439808096 | erot = 4.45746613157599 | epot = -13.817302434417 | etot = -5.62847190476002 -361000 ekin = 3.62758093165083 | erot = 4.32379064505304 | epot = -13.5798434807374 | etot = -5.62847190403352 -362000 ekin = 3.54294892306474 | erot = 4.19358097114481 | epot = -13.3650017978889 | etot = -5.62847190367933 -363000 ekin = 3.47837311691428 | erot = 4.07207692082325 | epot = -13.1789219412969 | etot = -5.62847190355939 -364000 ekin = 3.43225009806373 | erot = 3.961931941418 | epot = -13.0226539430709 | etot = -5.62847190358919 -365000 ekin = 3.40198388463965 | erot = 3.86460642705396 | epot = -12.8950622153806 | etot = -5.62847190368699 -366000 ekin = 3.38451833853004 | erot = 3.78104622244734 | epot = -12.7940364647605 | etot = -5.62847190378312 -367000 ekin = 3.37682483159018 | erot = 3.71218000857436 | epot = -12.7174767440077 | etot = -5.62847190384314 -368000 ekin = 3.37625204139483 | erot = 3.65912147822851 | epot = -12.663845423478 | etot = -5.62847190385467 -369000 ekin = 3.38074636727773 | erot = 3.62312680344527 | epot = -12.6323450745499 | etot = -5.62847190382689 -370000 ekin = 3.38894636699741 | erot = 3.6053885663719 | epot = -12.6228068371906 | etot = -5.62847190382132 -371000 ekin = 3.40011634061024 | erot = 3.60672333638143 | epot = -12.6353115807398 | etot = -5.62847190374812 -372000 ekin = 3.41430323563923 | erot = 3.62748920224192 | epot = -12.6702643415807 | etot = -5.62847190369956 -373000 ekin = 3.43217624796659 | erot = 3.66740997408926 | epot = -12.7280581256002 | etot = -5.62847190354439 -374000 ekin = 3.45538314687178 | erot = 3.7253207076687 | epot = -12.8091757581692 | etot = -5.62847190362873 -375000 ekin = 3.48458983104435 | erot = 3.79950576966702 | epot = -12.9125675044683 | etot = -5.62847190375694 -376000 ekin = 3.51994630864513 | erot = 3.88772077542083 | epot = -13.0361389879923 | etot = -5.62847190392634 -377000 ekin = 3.56162263240472 | erot = 3.9871803208762 | epot = -13.1772748573754 | etot = -5.62847190409448 -378000 ekin = 3.61009229020311 | erot = 4.09470007582312 | epot = -13.3332642703315 | etot = -5.62847190430525 -379000 ekin = 3.6662193925352 | erot = 4.20668278517003 | epot = -13.5013740821488 | etot = -5.62847190444354 -380000 ekin = 3.73222313436681 | erot = 4.31893025306561 | epot = -13.6796252923123 | etot = -5.6284719048799 -381000 ekin = 3.80656943725205 | erot = 4.42661769095661 | epot = -13.8616590336604 | etot = -5.6284719054517 -382000 ekin = 3.88594558527767 | erot = 4.52459411506728 | epot = -14.0390116064294 | etot = -5.62847190608449 -383000 ekin = 3.96695090001183 | erot = 4.60747433895868 | epot = -14.2028971456956 | etot = -5.62847190672509 -384000 ekin = 4.04619645069185 | erot = 4.66967915258317 | epot = -14.3443475105725 | etot = -5.6284719072975 -385000 ekin = 4.12092029138874 | erot = 4.70599192062998 | epot = -14.4553841196892 | etot = -5.62847190767044 -386000 ekin = 4.18945537163874 | erot = 4.71237691681113 | epot = -14.5303041965569 | etot = -5.628471908107 -387000 ekin = 4.24770733745816 | erot = 4.6853187164366 | epot = -14.5614979619499 | etot = -5.62847190805516 -388000 ekin = 4.29400518232716 | erot = 4.62433064764756 | epot = -14.5468077376865 | etot = -5.62847190771175 -389000 ekin = 4.3297375103539 | erot = 4.53230747814506 | epot = -14.4905168956645 | etot = -5.62847190716558 -390000 ekin = 4.35696496432295 | erot = 4.41432356914497 | epot = -14.3997604400378 | etot = -5.62847190656983 -391000 ekin = 4.37768888460278 | erot = 4.27672755000021 | epot = -14.282888340541 | etot = -5.62847190593804 -392000 ekin = 4.39398588699936 | erot = 4.12625191224331 | epot = -14.1487097046239 | etot = -5.62847190538126 -393000 ekin = 4.40738241117201 | erot = 3.96936593194957 | epot = -14.0052202479462 | etot = -5.62847190482465 -394000 ekin = 4.41937568154471 | erot = 3.81285278686775 | epot = -13.8607003730767 | etot = -5.62847190466425 -395000 ekin = 4.42988768163289 | erot = 3.6606594657542 | epot = -13.7190190519195 | etot = -5.62847190453239 -396000 ekin = 4.4384747658818 | erot = 3.51525603215002 | epot = -13.582202702425 | etot = -5.62847190439317 -397000 ekin = 4.44517728395988 | erot = 3.37891512777609 | epot = -13.4525643159543 | etot = -5.62847190421834 -398000 ekin = 4.45064950024889 | erot = 3.25392386318741 | epot = -13.3330452674345 | etot = -5.62847190399817 -399000 ekin = 4.45613851376204 | erot = 3.14269651881636 | epot = -13.2273069363788 | etot = -5.62847190380041 -400000 ekin = 4.46297608304487 | erot = 3.04745583065375 | epot = -13.1389038172455 | etot = -5.6284719035469 -401000 ekin = 4.47275546000428 | erot = 2.97053701411307 | epot = -13.0717643774785 | etot = -5.6284719033612 -402000 ekin = 4.4867233669973 | erot = 2.91396522580546 | epot = -13.0291604961449 | etot = -5.62847190334216 -403000 ekin = 4.50482841071081 | erot = 2.8787025181007 | epot = -13.0120028324284 | etot = -5.62847190361687 -404000 ekin = 4.52484325729189 | erot = 2.86379686215192 | epot = -13.017112023697 | etot = -5.62847190425317 -405000 ekin = 4.54178669951965 | erot = 2.86535120569479 | epot = -13.035609810693 | etot = -5.62847190547854 -406000 ekin = 4.54812186975737 | erot = 2.87565623454465 | epot = -13.0522500109003 | etot = -5.62847190659829 -407000 ekin = 4.53567765660364 | erot = 2.88781666334504 | epot = -13.0519662273722 | etot = -5.62847190742353 -408000 ekin = 4.49806839870186 | erot = 2.89717319275991 | epot = -13.0237134991132 | etot = -5.62847190765146 -409000 ekin = 4.43289041822661 | erot = 2.90293173430488 | epot = -12.964294059809 | etot = -5.62847190727752 -410000 ekin = 4.34222243508758 | erot = 2.90784571764664 | epot = -12.8785400592817 | etot = -5.62847190654747 -411000 ekin = 4.23122328978881 | erot = 2.91632332331574 | epot = -12.7760185189013 | etot = -5.62847190579679 -412000 ekin = 4.10591302465951 | erot = 2.93234263227515 | epot = -12.6667275621717 | etot = -5.628471905237 -413000 ekin = 3.97147909133151 | erot = 2.9582687533974 | epot = -12.5582197496364 | etot = -5.62847190490748 -414000 ekin = 3.83169645325956 | erot = 2.9948721544271 | epot = -12.4550405124313 | etot = -5.6284719047446 -415000 ekin = 3.68915556883775 | erot = 3.04191716156322 | epot = -12.3595446350678 | etot = -5.62847190466682 -416000 ekin = 3.54575553254762 | erot = 3.09878213616461 | epot = -12.2730095733257 | etot = -5.62847190461351 -417000 ekin = 3.40315271143793 | erot = 3.16484246795223 | epot = -12.1964670839435 | etot = -5.62847190455339 -418000 ekin = 3.26306253870884 | erot = 3.23960054557895 | epot = -12.1311349887621 | etot = -5.62847190447429 -419000 ekin = 3.12743539443673 | erot = 3.32265867815324 | epot = -12.078565976964 | etot = -5.62847190437406 -420000 ekin = 2.99854685245618 | erot = 3.413623963495 | epot = -12.0406427202084 | etot = -5.62847190425726 -421000 ekin = 2.87901712489708 | erot = 3.51197880383063 | epot = -12.0194678328653 | etot = -5.62847190413762 -422000 ekin = 2.7717459604952 | erot = 3.61690112207128 | epot = -12.0171189866093 | etot = -5.62847190404282 -423000 ekin = 2.67973794661924 | erot = 3.72700827489768 | epot = -12.0352181255331 | etot = -5.62847190401615 -424000 ekin = 2.60579870925969 | erot = 3.84002717531602 | epot = -12.0742977886897 | etot = -5.62847190411396 -425000 ekin = 2.55208954524874 | erot = 3.95244167896246 | epot = -12.1330031286114 | etot = -5.62847190440024 -426000 ekin = 2.5195465304227 | erot = 4.05920212809832 | epot = -12.2072205634524 | etot = -5.62847190493139 -427000 ekin = 2.50725893888466 | erot = 4.15363681832286 | epot = -12.2893676629242 | etot = -5.62847190571666 -428000 ekin = 2.5121048517315 | erot = 4.2278239961629 | epot = -12.3684007545458 | etot = -5.62847190665139 -429000 ekin = 2.52911833231243 | erot = 4.27377369073984 | epot = -12.4313639305347 | etot = -5.62847190748239 -430000 ekin = 2.55284926699264 | erot = 4.28551618828037 | epot = -12.4668373631639 | etot = -5.62847190789086 -431000 ekin = 2.57924139418519 | erot = 4.2614241203789 | epot = -12.4691374222491 | etot = -5.62847190768504 -432000 ekin = 2.60692475465593 | erot = 4.20541068246933 | epot = -12.4408073440645 | etot = -5.62847190693923 -433000 ekin = 2.63712842981491 | erot = 4.12604912501693 | epot = -12.3916494607697 | etot = -5.62847190593788 -434000 ekin = 2.67245542240816 | erot = 4.03405948921518 | epot = -12.334986816614 | etot = -5.6284719049907 -435000 ekin = 2.71543854639996 | erot = 3.93961255970856 | epot = -12.2835230103947 | etot = -5.62847190428618 -436000 ekin = 2.7676099134144 | erot = 3.85063248523209 | epot = -12.2467143025251 | etot = -5.62847190387865 -437000 ekin = 2.82920515671658 | erot = 3.77223859650373 | epot = -12.229915656949 | etot = -5.62847190372866 -438000 ekin = 2.89929820058893 | erot = 3.7070750997503 | epot = -12.2348452041092 | etot = -5.62847190376996 -439000 ekin = 2.9760933415543 | erot = 3.65590372388935 | epot = -12.2604689693862 | etot = -5.62847190394252 -440000 ekin = 3.05720906612876 | erot = 3.6181520078374 | epot = -12.3038329781688 | etot = -5.62847190420265 -441000 ekin = 3.13989672828805 | erot = 3.59232302399544 | epot = -12.3606916568035 | etot = -5.62847190452001 -442000 ekin = 3.22119927518473 | erot = 3.57626892519867 | epot = -12.425940105259 | etot = -5.62847190487565 -443000 ekin = 3.29807867301736 | erot = 3.56737972995847 | epot = -12.493930308225 | etot = -5.62847190524917 -444000 ekin = 3.3675388394357 | erot = 3.56276348927201 | epot = -12.5587742343283 | etot = -5.62847190562061 -445000 ekin = 3.42676046580554 | erot = 3.55942025918735 | epot = -12.6146526309605 | etot = -5.62847190596761 -446000 ekin = 3.47324383646255 | erot = 3.55443462308767 | epot = -12.6561503658212 | etot = -5.62847190627101 -447000 ekin = 3.50497354375501 | erot = 3.54511419619497 | epot = -12.6785596464587 | etot = -5.6284719065087 -448000 ekin = 3.52056213082342 | erot = 3.52974100709899 | epot = -12.678775044445 | etot = -5.62847190652254 -449000 ekin = 3.51939696589681 | erot = 3.50705904510715 | epot = -12.6549279176116 | etot = -5.6284719066076 -450000 ekin = 3.50164536052004 | erot = 3.47565071065649 | epot = -12.6057679777786 | etot = -5.62847190660206 -451000 ekin = 3.46824790705928 | erot = 3.43472151202187 | epot = -12.531441325585 | etot = -5.6284719065038 -452000 ekin = 3.42090312734581 | erot = 3.38414558728953 | epot = -12.4335206209496 | etot = -5.62847190631427 -453000 ekin = 3.36201791826099 | erot = 3.32449206045047 | epot = -12.31498188475 | etot = -5.62847190603854 -454000 ekin = 3.29463316058018 | erot = 3.25701739818687 | epot = -12.1801224644535 | etot = -5.62847190568649 -455000 ekin = 3.22233274896039 | erot = 3.18360703276426 | epot = -12.0344116869964 | etot = -5.62847190527174 -456000 ekin = 3.14914248625823 | erot = 3.10666992197635 | epot = -11.8842843130478 | etot = -5.62847190481318 -457000 ekin = 3.07939737170073 | erot = 3.02894564058048 | epot = -11.736814916623 | etot = -5.62847190434179 -458000 ekin = 3.01756413265085 | erot = 2.95322108562052 | epot = -11.5992571221255 | etot = -5.62847190385414 -459000 ekin = 2.96810632520863 | erot = 2.88249754735619 | epot = -11.479075775972 | etot = -5.62847190340717 -460000 ekin = 2.93513889000246 | erot = 2.8195526752032 | epot = -11.3831634682429 | etot = -5.62847190303722 -461000 ekin = 2.92205746386031 | erot = 2.76669234907353 | epot = -11.3172217157159 | etot = -5.62847190278208 -462000 ekin = 2.93114290148357 | erot = 2.72556812595166 | epot = -11.2851829301103 | etot = -5.62847190267507 -463000 ekin = 2.96319319678696 | erot = 2.69703193760775 | epot = -11.2886970371337 | etot = -5.62847190273899 -464000 ekin = 3.01726238567789 | erot = 2.68105615129522 | epot = -11.3267904399509 | etot = -5.62847190297782 -465000 ekin = 3.0905839893169 | erot = 2.67674994758358 | epot = -11.395805840273 | etot = -5.62847190337253 -466000 ekin = 3.17872270900187 | erot = 2.68248866699541 | epot = -11.4896832798804 | etot = -5.62847190388315 -467000 ekin = 3.27594114496298 | erot = 2.69614045584725 | epot = -11.6005535052675 | etot = -5.62847190445725 -468000 ekin = 3.37571282134157 | erot = 2.71534026239274 | epot = -11.7195249887762 | etot = -5.62847190504193 -469000 ekin = 3.47128178263097 | erot = 2.73774679762323 | epot = -11.8375004858465 | etot = -5.62847190559228 -470000 ekin = 3.55617737699251 | erot = 2.76123628660567 | epot = -11.9458855696746 | etot = -5.62847190607642 -471000 ekin = 3.62463309399585 | erot = 2.78402790003228 | epot = -12.0371329004995 | etot = -5.62847190647142 -472000 ekin = 3.67190559892006 | erot = 2.80477124778249 | epot = -12.1051487534616 | etot = -5.6284719067591 -473000 ekin = 3.69451868440089 | erot = 2.82263116140754 | epot = -12.1456217527309 | etot = -5.62847190692251 -474000 ekin = 3.69045746330095 | erot = 2.83737882568667 | epot = -12.1563081959356 | etot = -5.62847190694794 -475000 ekin = 3.6593211634895 | erot = 2.84946541727286 | epot = -12.1372584875897 | etot = -5.62847190682734 -476000 ekin = 3.60242486136352 | erot = 2.86004016499292 | epot = -12.0909369329187 | etot = -5.62847190656224 -477000 ekin = 3.52282746237348 | erot = 2.87088465736541 | epot = -12.022184025903 | etot = -5.62847190616409 -478000 ekin = 3.42525452627072 | erot = 2.88424967271448 | epot = -11.9379761046535 | etot = -5.62847190566833 -479000 ekin = 3.31588349736032 | erot = 2.90254646897832 | epot = -11.8469018714573 | etot = -5.62847190511867 -480000 ekin = 3.20192949242862 | erot = 2.92801081392743 | epot = -11.7584122109371 | etot = -5.62847190458104 -481000 ekin = 3.09102106837914 | erot = 2.96227510042882 | epot = -11.6817680729442 | etot = -5.62847190413626 -482000 ekin = 2.99039932398843 | erot = 3.00590839371542 | epot = -11.6247796215703 | etot = -5.62847190386642 -483000 ekin = 2.90605693342726 | erot = 3.05799802966767 | epot = -11.5925268669332 | etot = -5.62847190383822 -484000 ekin = 2.84200171523337 | erot = 3.11586840866181 | epot = -11.5863420279766 | etot = -5.62847190408139 -485000 ekin = 2.81072036470602 | erot = 3.03665546459291 | epot = -11.4758477218386 | etot = -5.6284718925397 -486000 ekin = 2.99172671796881 | erot = 2.89028588607158 | epot = -11.5104845147713 | etot = -5.62847191073092 -487000 ekin = 3.04661020882536 | erot = 2.89516257155047 | epot = -11.570244686013 | etot = -5.62847190563722 -488000 ekin = 3.02813445462026 | erot = 2.91755814175518 | epot = -11.5741645019136 | etot = -5.62847190553817 -489000 ekin = 3.02918173190443 | erot = 2.94703274342909 | epot = -11.6046863809385 | etot = -5.62847190560502 -490000 ekin = 3.04920929976752 | erot = 2.9829992143963 | epot = -11.6606804199874 | etot = -5.62847190582359 -491000 ekin = 3.08564623424383 | erot = 3.02458607703026 | epot = -11.7387042173963 | etot = -5.62847190612219 -492000 ekin = 3.13426650217752 | erot = 3.07113014038979 | epot = -11.8338685490083 | etot = -5.62847190644095 -493000 ekin = 3.19024782359286 | erot = 3.12246736377248 | epot = -11.9411870940141 | etot = -5.62847190664877 -494000 ekin = 3.24418110407867 | erot = 3.17757093528454 | epot = -12.0502240478831 | etot = -5.62847200851984 -495000 ekin = 3.12930691891059 | erot = 3.12025770009336 | epot = -11.8780365338362 | etot = -5.62847191483222 -496000 ekin = 3.38154400846385 | erot = 3.12702216682413 | epot = -12.1370381395015 | etot = -5.6284719642135 -497000 ekin = 3.53796334307627 | erot = 3.21345240185485 | epot = -12.3798876661722 | etot = -5.62847192124111 -498000 ekin = 3.54725242247929 | erot = 3.31274815695536 | epot = -12.4884725006935 | etot = -5.62847192125882 -499000 ekin = 3.54686752395102 | erot = 3.42936350672183 | epot = -12.604702952023 | etot = -5.6284719213501 -500000 ekin = 3.53611629145842 | erot = 3.56214471849631 | epot = -12.7267329314715 | etot = -5.62847192151679 -501000 ekin = 3.51474019585048 | erot = 3.70831240063284 | epot = -12.8515245182456 | etot = -5.62847192176227 -502000 ekin = 3.48291543617475 | erot = 3.86351597858863 | epot = -12.9749033367585 | etot = -5.62847192199508 -503000 ekin = 3.44167367984357 | erot = 4.02200657195861 | epot = -13.0921521741542 | etot = -5.62847192235202 -504000 ekin = 3.39166561937802 | erot = 4.17733332042956 | epot = -13.1974708625528 | etot = -5.62847192274522 -505000 ekin = 3.33344269450369 | erot = 4.32266370127691 | epot = -13.2845783189171 | etot = -5.62847192313649 -506000 ekin = 3.26726906278953 | erot = 4.45157764164142 | epot = -13.3473186278349 | etot = -5.62847192340397 -507000 ekin = 3.19388361648963 | erot = 4.55898983229643 | epot = -13.3813453722758 | etot = -5.62847192348974 -508000 ekin = 3.11462724048527 | erot = 4.64207406472335 | epot = -13.3851732285476 | etot = -5.62847192333896 -509000 ekin = 3.03154551889806 | erot = 4.70083202644182 | epot = -13.3608494683002 | etot = -5.62847192296028 -510000 ekin = 2.94513058611301 | erot = 4.73730594222395 | epot = -13.3109084508275 | etot = -5.62847192249055 -511000 ekin = 2.85640718494208 | erot = 4.75516581382858 | epot = -13.2400449206964 | etot = -5.62847192192573 -512000 ekin = 2.76854482524886 | erot = 4.75962991523446 | epot = -13.1566466618523 | etot = -5.62847192136897 -513000 ekin = 2.68465921482974 | erot = 4.75599513194259 | epot = -13.0691262676749 | etot = -5.62847192090256 -514000 ekin = 2.60745568314133 | erot = 4.7487016865945 | epot = -12.9846292903229 | etot = -5.6284719205871 -515000 ekin = 2.53899080264093 | erot = 4.74082869237892 | epot = -12.9082914154295 | etot = -5.62847192040964 -516000 ekin = 2.4805786289685 | erot = 4.73416754061948 | epot = -12.8432180899488 | etot = -5.62847192036078 -517000 ekin = 2.43281299020428 | erot = 4.72933651070645 | epot = -12.7906214213182 | etot = -5.62847192040746 -518000 ekin = 2.39567246200902 | erot = 4.72611868192658 | epot = -12.7502630644448 | etot = -5.62847192050918 -519000 ekin = 2.36868008077583 | erot = 4.72386163456227 | epot = -12.7210136359631 | etot = -5.62847192062505 -520000 ekin = 2.3510906803193 | erot = 4.72186744274965 | epot = -12.7014300437884 | etot = -5.62847192071945 -521000 ekin = 2.34207426124194 | erot = 4.71970227698523 | epot = -12.6902484589981 | etot = -5.62847192077095 -522000 ekin = 2.340858583968 | erot = 4.71735113725796 | epot = -12.6866816420039 | etot = -5.62847192077794 -523000 ekin = 2.34541603965324 | erot = 4.65571671259031 | epot = -12.6296046827302 | etot = -5.62847193048665 -524000 ekin = 2.39460269542338 | erot = 4.54409239666456 | epot = -12.5671670123716 | etot = -5.62847192028367 -525000 ekin = 2.51755565352142 | erot = 4.49060445319741 | epot = -12.6366320324481 | etot = -5.62847192572927 -526000 ekin = 2.63891940341078 | erot = 4.49670026126345 | epot = -12.7640916024644 | etot = -5.62847193779014 -527000 ekin = 2.68130557078061 | erot = 4.50503337375483 | epot = -12.8148108746342 | etot = -5.6284719300988 -528000 ekin = 2.71450795010167 | erot = 4.51098798629419 | epot = -12.8539678665943 | etot = -5.62847193019847 -529000 ekin = 2.74727192393578 | erot = 4.51402301142804 | epot = -12.8897668656323 | etot = -5.62847193026851 -530000 ekin = 2.77952118313533 | erot = 4.51256666252574 | epot = -12.9205597759558 | etot = -5.62847193029471 -531000 ekin = 2.81130699778189 | erot = 4.50555264766606 | epot = -12.9453315757214 | etot = -5.62847193027343 -532000 ekin = 2.84274553226625 | erot = 4.49253106980067 | epot = -12.9637485322803 | etot = -5.62847193021333 -533000 ekin = 2.87393313768489 | erot = 4.47361780233235 | epot = -12.9760228701517 | etot = -5.62847193013447 -534000 ekin = 2.9048693380618 | erot = 4.44928844615846 | epot = -12.9826297142804 | etot = -5.62847193006009 -535000 ekin = 2.93541519863514 | erot = 4.42010482064679 | epot = -12.9839919492879 | etot = -5.62847193000594 -536000 ekin = 2.96529830145678 | erot = 4.38649798395329 | epot = -12.9802682153867 | etot = -5.62847192997666 -537000 ekin = 2.99415467148711 | erot = 4.34867665836371 | epot = -12.9713032598077 | etot = -5.62847192995683 -538000 ekin = 3.02158801646915 | erot = 4.30669342610079 | epot = -12.9567533725263 | etot = -5.62847192995632 -539000 ekin = 3.04722844370983 | erot = 4.26048951905857 | epot = -12.9361898927207 | etot = -5.6284719299523 -540000 ekin = 3.07077963641468 | erot = 4.21000980479945 | epot = -12.9092613711494 | etot = -5.62847192993531 -541000 ekin = 3.09204730614512 | erot = 4.15535061586997 | epot = -12.8758698519159 | etot = -5.62847192990077 -542000 ekin = 3.11094831331516 | erot = 4.09682671840137 | epot = -12.8362469615643 | etot = -5.62847192984778 -543000 ekin = 3.12750284881097 | erot = 4.03499383132543 | epot = -12.7909686099158 | etot = -5.6284719297794 -544000 ekin = 3.14181233916593 | erot = 3.97062692622017 | epot = -12.7409111950905 | etot = -5.62847192970443 -545000 ekin = 3.15402369277102 | erot = 3.90462208418003 | epot = -12.6871177065823 | etot = -5.62847192963125 -546000 ekin = 3.16427777376567 | erot = 3.83809465728464 | epot = -12.6308443606135 | etot = -5.62847192956321 -547000 ekin = 3.17263245314568 | erot = 3.77248542238257 | epot = -12.5735898050643 | etot = -5.62847192953605 -548000 ekin = 3.179051141272 | erot = 3.70842416476057 | epot = -12.5159472355757 | etot = -5.6284719295431 -549000 ekin = 3.18335924851754 | erot = 3.64619443423589 | epot = -12.4580256122966 | etot = -5.62847192954316 -550000 ekin = 3.18506506659047 | erot = 3.58603484428966 | epot = -12.3995718405372 | etot = -5.62847192965712 -551000 ekin = 3.18354118864977 | erot = 3.52751972614617 | epot = -12.3395328445918 | etot = -5.62847192979591 -552000 ekin = 3.17814056098378 | erot = 3.4697331722894 | epot = -12.2763456632104 | etot = -5.62847192993727 -553000 ekin = 3.16816249045812 | erot = 3.41187716293306 | epot = -12.2085115834396 | etot = -5.62847193004847 -554000 ekin = 3.15297464053773 | erot = 3.35363386892402 | epot = -12.1350804395537 | etot = -5.6284719300919 -555000 ekin = 3.13218065539089 | erot = 3.29554931591432 | epot = -12.0562019013385 | etot = -5.62847193003333 -556000 ekin = 3.10581995739448 | erot = 3.23932890454546 | epot = -11.97362079179 | etot = -5.62847192985007 -557000 ekin = 3.0745788389332 | erot = 3.1879540330783 | epot = -11.8910048015461 | etot = -5.62847192953461 -558000 ekin = 3.03998262648526 | erot = 3.1455370733645 | epot = -11.8139916289626 | etot = -5.62847192911286 -559000 ekin = 3.00450378979627 | erot = 3.11693712837836 | epot = -11.7499128467596 | etot = -5.62847192858498 -560000 ekin = 2.97145203616973 | erot = 3.10758181987614 | epot = -11.7075057840726 | etot = -5.62847192802673 -561000 ekin = 2.94451934096015 | erot = 3.12267269756051 | epot = -11.695663966089 | etot = -5.62847192756838 -562000 ekin = 2.92714140951177 | erot = 3.16633554925042 | epot = -11.7219488860146 | etot = -5.62847192725238 -563000 ekin = 2.92206147619018 | erot = 3.24077054357084 | epot = -11.7913039469645 | etot = -5.62847192720349 -564000 ekin = 2.93031627647214 | erot = 3.34563410959066 | epot = -11.904422313567 | etot = -5.62847192750415 -565000 ekin = 2.95068712283333 | erot = 3.47751232966821 | epot = -12.0566713806597 | etot = -5.62847192815818 -566000 ekin = 2.97962685511686 | erot = 3.62985521360919 | epot = -12.2379539978553 | etot = -5.62847192912925 -567000 ekin = 3.01171593565445 | erot = 3.79324477343165 | epot = -12.4334326394058 | etot = -5.62847193031967 -568000 ekin = 3.0405447743718 | erot = 3.95610049179515 | epot = -12.6251171977589 | etot = -5.62847193159194 -569000 ekin = 3.05981811069109 | erot = 4.10576505741751 | epot = -12.7940551008957 | etot = -5.62847193278708 -570000 ekin = 3.06446758287987 | erot = 4.22987220717996 | epot = -12.9228117238052 | etot = -5.62847193374534 -571000 ekin = 3.05159191031777 | erot = 4.31782950115015 | epot = -12.9978933457979 | etot = -5.62847193433 -572000 ekin = 3.02108996830544 | erot = 4.36217384049608 | epot = -13.0117357432537 | etot = -5.62847193445217 -573000 ekin = 2.97589592637986 | erot = 4.35953364453791 | epot = -12.9639015050083 | etot = -5.6284719340905 -574000 ekin = 2.92177260939836 | erot = 4.31098813653063 | epot = -12.8612326792314 | etot = -5.6284719333024 -575000 ekin = 2.86675845138713 | erot = 4.22206447607902 | epot = -12.717294857508 | etot = -5.62847193004183 -576000 ekin = 2.8223869503789 | erot = 4.11002108703159 | epot = -12.5608799669315 | etot = -5.62847192952098 -577000 ekin = 2.79586021282698 | erot = 3.98405314235611 | epot = -12.4083852842739 | etot = -5.62847192909081 -578000 ekin = 2.79062678644879 | erot = 3.84816173900883 | epot = -12.2672604543092 | etot = -5.62847192885153 -579000 ekin = 2.80727876762157 | erot = 3.7063076839788 | epot = -12.1420583804356 | etot = -5.62847192883522 -580000 ekin = 2.84308800282857 | erot = 3.56147502222138 | epot = -12.033034954352 | etot = -5.62847192930204 -581000 ekin = 2.89275945168389 | erot = 3.41677708036392 | epot = -11.9380084614241 | etot = -5.62847192937627 -582000 ekin = 2.94948274098648 | erot = 3.27852635628754 | epot = -11.8564810267198 | etot = -5.62847192944578 -583000 ekin = 3.0060031278149 | erot = 3.15339507864773 | epot = -11.7878701358921 | etot = -5.62847192942947 -584000 ekin = 3.05615870303891 | erot = 3.04800743030686 | epot = -11.7326380626508 | etot = -5.62847192930502 -585000 ekin = 3.09596263910058 | erot = 2.96828908150272 | epot = -11.6927236496984 | etot = -5.62847192909508 -586000 ekin = 3.1240729820111 | erot = 2.91878541586934 | epot = -11.6713303267112 | etot = -5.6284719288308 -587000 ekin = 3.14174614222906 | erot = 2.90225430090919 | epot = -11.6724723716795 | etot = -5.62847192854131 -588000 ekin = 3.15240031624116 | erot = 2.91960613640703 | epot = -11.700478380913 | etot = -5.62847192826478 -589000 ekin = 3.16081808258331 | erot = 2.97006448171823 | epot = -11.7593544923455 | etot = -5.62847192804401 -590000 ekin = 3.17204827386564 | erot = 3.05134069925118 | epot = -11.8518609010364 | etot = -5.62847192791959 -591000 ekin = 3.19150299840181 | erot = 3.16015018730255 | epot = -11.9801251137005 | etot = -5.62847192799616 -592000 ekin = 3.22264872303336 | erot = 3.29204057514201 | epot = -12.1431612264965 | etot = -5.62847192832117 -593000 ekin = 3.26585695463724 | erot = 3.44092346936372 | epot = -12.3352523528637 | etot = -5.62847192886271 -594000 ekin = 3.31918005195198 | erot = 3.59965335600014 | epot = -12.5473053375205 | etot = -5.62847192956837 -595000 ekin = 3.37897127081708 | erot = 3.76045843940704 | epot = -12.7679016405175 | etot = -5.62847193029343 -596000 ekin = 3.43824068576764 | erot = 3.91359738324664 | epot = -12.9803100016429 | etot = -5.6284719326286 -597000 ekin = 3.4874487679544 | erot = 4.04782437859589 | epot = -13.1637450798126 | etot = -5.62847193326233 -598000 ekin = 3.52187002166768 | erot = 4.15698580423951 | epot = -13.3073277595236 | etot = -5.62847193361645 -599000 ekin = 3.53831455068313 | erot = 4.23767846708707 | epot = -13.4044649514583 | etot = -5.6284719336881 -600000 ekin = 3.53510970425615 | erot = 4.28920847102017 | epot = -13.4527901087965 | etot = -5.62847193352019 -601000 ekin = 3.51191041812962 | erot = 4.31320178191252 | epot = -13.4535841332244 | etot = -5.62847193318225 -602000 ekin = 3.46937521141073 | erot = 4.3129515273547 | epot = -13.4107986715144 | etot = -5.62847193274896 -603000 ekin = 3.40882221235898 | erot = 4.29270411923729 | epot = -13.3299982638779 | etot = -5.62847193228164 -604000 ekin = 3.33194570976897 | erot = 4.25705245858959 | epot = -13.2174701001796 | etot = -5.62847193182099 -605000 ekin = 3.24062643782743 | erot = 4.21052248032723 | epot = -13.0796208495416 | etot = -5.62847193138697 -606000 ekin = 3.13683319321467 | erot = 4.15735875790752 | epot = -12.9226638821055 | etot = -5.62847193098336 -607000 ekin = 3.02259481106295 | erot = 4.10146703767137 | epot = -12.752533779339 | etot = -5.62847193060464 -608000 ekin = 2.90001652257939 | erot = 4.04645475151246 | epot = -12.5749432043324 | etot = -5.62847193024057 -609000 ekin = 2.77131728806686 | erot = 3.9957146077566 | epot = -12.3955038257043 | etot = -5.62847192988082 -610000 ekin = 2.63886938889611 | erot = 3.95250622986135 | epot = -12.2198475482764 | etot = -5.62847192951889 -611000 ekin = 2.50524882249988 | erot = 3.92003293773325 | epot = -12.0537536890984 | etot = -5.62847192886525 -612000 ekin = 2.37382087281222 | erot = 3.90218869849447 | epot = -11.9044814998431 | etot = -5.62847192853644 -613000 ekin = 2.24769613362685 | erot = 3.9018678874526 | epot = -11.7780359493068 | etot = -5.62847192822737 -614000 ekin = 2.12975142862109 | erot = 3.92103062110346 | epot = -11.6792539777051 | etot = -5.62847192798058 -615000 ekin = 2.02283676462475 | erot = 3.96080056824183 | epot = -11.6121092606972 | etot = -5.62847192783064 -616000 ekin = 1.92967019041608 | erot = 4.02099162179926 | epot = -11.5791337400261 | etot = -5.6284719278108 -617000 ekin = 1.8527379185552 | erot = 4.09974474400672 | epot = -11.5809545905121 | etot = -5.62847192795013 -618000 ekin = 1.79420296287865 | erot = 4.19322703619206 | epot = -11.6159019273328 | etot = -5.62847192826212 -619000 ekin = 1.75583197419788 | erot = 4.29552606644023 | epot = -11.6798299693697 | etot = -5.62847192873157 -620000 ekin = 1.7389587008847 | erot = 4.39891672372568 | epot = -11.7663473539151 | etot = -5.62847192930469 -621000 ekin = 1.74449834705323 | erot = 4.4946225066521 | epot = -11.8675927835954 | etot = -5.6284719298901 -622000 ekin = 1.77300875716063 | erot = 4.57403518093684 | epot = -11.9755158684793 | etot = -5.6284719303818 -623000 ekin = 1.82476626654578 | erot = 4.63011744400213 | epot = -12.0833556412428 | etot = -5.62847193069493 -624000 ekin = 1.89980556084052 | erot = 4.65854151401777 | epot = -12.1868190056567 | etot = -5.62847193079843 -625000 ekin = 1.99788930994803 | erot = 4.65817060172211 | epot = -12.2845318423909 | etot = -5.62847193072074 -626000 ekin = 2.11841938994316 | erot = 4.63077870097587 | epot = -12.3776700214476 | etot = -5.62847193052855 -627000 ekin = 2.26034340485921 | erot = 4.58024268402232 | epot = -12.4690580191734 | etot = -5.62847193029191 -628000 ekin = 2.42211143967629 | erot = 4.51161612058694 | epot = -12.5621994903281 | etot = -5.62847193006486 -629000 ekin = 2.60047669396776 | erot = 4.43316974513653 | epot = -12.6621183685087 | etot = -5.62847192940437 -630000 ekin = 2.75035748986435 | erot = 4.31003905752691 | epot = -12.6888685130984 | etot = -5.62847196570711 -631000 ekin = 2.81471524126653 | erot = 4.11774535993883 | epot = -12.560932536969 | etot = -5.62847193576361 -632000 ekin = 2.95867552202343 | erot = 4.07926707210706 | epot = -12.6664145270012 | etot = -5.62847193287073 -633000 ekin = 3.21010693580782 | erot = 4.20581326824112 | epot = -13.0443921661263 | etot = -5.62847196207735 -634000 ekin = 3.41641131485967 | erot = 4.25928215932152 | epot = -13.3041654105523 | etot = -5.62847193637112 -635000 ekin = 3.57385274064017 | erot = 4.24018711604243 | epot = -13.4425117938242 | etot = -5.62847193714155 -636000 ekin = 3.71894531184374 | erot = 4.21896102707095 | epot = -13.5663782768924 | etot = -5.62847193797771 -637000 ekin = 3.84555962843745 | erot = 4.19009538997421 | epot = -13.664126957085 | etot = -5.62847193867337 -638000 ekin = 3.94874232724131 | erot = 4.14881281932144 | epot = -13.7260270856049 | etot = -5.62847193904211 -639000 ekin = 4.02564653205978 | erot = 4.09271382126824 | epot = -13.7468322923361 | etot = -5.62847193900805 -640000 ekin = 4.07582551376673 | erot = 4.02260436126851 | epot = -13.7269018136558 | etot = -5.62847193862055 -641000 ekin = 4.10019063777134 | erot = 3.94203419575025 | epot = -13.6706967719888 | etot = -5.62847193846719 -642000 ekin = 4.09923586008661 | erot = 3.85569636519573 | epot = -13.5834041631703 | etot = -5.62847193788798 -643000 ekin = 4.07616079994664 | erot = 3.76850329642401 | epot = -13.4731360337343 | etot = -5.62847193736366 -644000 ekin = 4.03483546321403 | erot = 3.68428538420007 | epot = -13.3475927843633 | etot = -5.6284719369492 -645000 ekin = 3.97939693549996 | erot = 3.60521279253874 | epot = -13.2130816646665 | etot = -5.62847193662782 -646000 ekin = 3.91424157408672 | erot = 3.5319774652156 | epot = -13.0746909756475 | etot = -5.6284719363452 -647000 ekin = 3.84412108368419 | erot = 3.46430751179901 | epot = -12.9369005316694 | etot = -5.62847193618623 -648000 ekin = 3.77442093462977 | erot = 3.40030625102239 | epot = -12.8031991215208 | etot = -5.6284719358686 -649000 ekin = 3.71064844414069 | erot = 3.33902116862802 | epot = -12.6781415483154 | etot = -5.62847193554669 -650000 ekin = 3.65777288971661 | erot = 3.28036981761337 | epot = -12.5666146426042 | etot = -5.6284719352742 -651000 ekin = 3.61962254759293 | erot = 3.22458240433025 | epot = -12.4726768870207 | etot = -5.62847193509757 -652000 ekin = 3.5983886698485 | erot = 3.17201593040843 | epot = -12.3988765352917 | etot = -5.62847193503482 -653000 ekin = 3.59447660059994 | erot = 3.12302902483937 | epot = -12.3459775605093 | etot = -5.62847193506997 -654000 ekin = 3.60674141918748 | erot = 3.07797678365425 | epot = -12.3131901380042 | etot = -5.62847193516246 -655000 ekin = 3.63298841308731 | erot = 3.03728497072474 | epot = -12.2987453190854 | etot = -5.62847193527339 -656000 ekin = 3.67052655523893 | erot = 3.00147990292547 | epot = -12.3004783935545 | etot = -5.62847193539005 -657000 ekin = 3.71734630697157 | erot = 2.97084073545016 | epot = -12.3166589778187 | etot = -5.62847193539701 -658000 ekin = 3.75778663153076 | erot = 2.94872940840489 | epot = -12.3349879987274 | etot = -5.62847195879179 -659000 ekin = 3.70128994146784 | erot = 2.99267200647991 | epot = -12.3224338836791 | etot = -5.62847193573132 -660000 ekin = 3.77980484663485 | erot = 3.0508167858632 | epot = -12.4590935965774 | etot = -5.62847196407936 -661000 ekin = 3.87674047114964 | erot = 3.02043722440496 | epot = -12.5256496409205 | etot = -5.62847194536593 -662000 ekin = 3.96189665296545 | erot = 2.97294510656965 | epot = -12.5633137058439 | etot = -5.62847194630885 -663000 ekin = 4.03233992108651 | erot = 2.90724728968627 | epot = -12.5680591571061 | etot = -5.6284719463333 -664000 ekin = 4.08703350774854 | erot = 2.82371074133269 | epot = -12.5392161948955 | etot = -5.62847194581425 -665000 ekin = 4.13016908270567 | erot = 2.72591755776349 | epot = -12.4845585855259 | etot = -5.62847194505672 -666000 ekin = 4.16485763690331 | erot = 2.62158318077271 | epot = -12.4149127617545 | etot = -5.62847194407844 -667000 ekin = 4.19388444231057 | erot = 2.52048046570678 | epot = -12.3428368513375 | etot = -5.62847194332015 -668000 ekin = 4.21970111362512 | erot = 2.4311756655168 | epot = -12.2793487219105 | etot = -5.6284719427686 -669000 ekin = 4.24419480060344 | erot = 2.35970998766334 | epot = -12.2323767306761 | etot = -5.62847194240935 -670000 ekin = 4.26650932837758 | erot = 2.31009212990318 | epot = -12.2050734005613 | etot = -5.62847194228056 -671000 ekin = 4.28028750577367 | erot = 2.2839406896226 | epot = -12.1927001376243 | etot = -5.62847194222801 -672000 ekin = 4.286049538111 | erot = 2.28087700956881 | epot = -12.1953984898719 | etot = -5.62847194219211 -673000 ekin = 4.28538320977093 | erot = 2.29981058125325 | epot = -12.2136657331723 | etot = -5.62847194214809 -674000 ekin = 4.28032637881323 | erot = 2.33931520005416 | epot = -12.2481135209748 | etot = -5.62847194210737 -675000 ekin = 4.27310613137932 | erot = 2.39770546345542 | epot = -12.2992835369528 | etot = -5.62847194211806 -676000 ekin = 4.26563141837423 | erot = 2.47283047867151 | epot = -12.3669338393238 | etot = -5.62847194227809 -677000 ekin = 4.25873601017197 | erot = 2.56159475147911 | epot = -12.4488027042873 | etot = -5.62847194263624 -678000 ekin = 4.25154383400404 | erot = 2.65951246674531 | epot = -12.5395282439923 | etot = -5.62847194324292 -679000 ekin = 4.24120573455929 | erot = 2.76057514763493 | epot = -12.6302528262372 | etot = -5.628471944043 -680000 ekin = 4.2232005117233 | erot = 2.8577068911792 | epot = -12.7093793477757 | etot = -5.62847194487315 -681000 ekin = 4.19242845444176 | erot = 2.94400272561177 | epot = -12.7649031255562 | etot = -5.62847194550269 -682000 ekin = 4.14477706331028 | erot = 3.01435956402087 | epot = -12.7876085730806 | etot = -5.62847194574946 -683000 ekin = 4.07850194573498 | erot = 3.0666968932365 | epot = -12.7736707845359 | etot = -5.6284719455644 -684000 ekin = 3.98766788576626 | erot = 3.0906277067226 | epot = -12.7067675428786 | etot = -5.62847195038972 -685000 ekin = 3.87609976025144 | erot = 3.0721311887794 | epot = -12.5767028927108 | etot = -5.62847194367995 -686000 ekin = 3.78865422783082 | erot = 3.05379982550292 | epot = -12.4709259956873 | etot = -5.62847194235354 -687000 ekin = 3.72885638113158 | erot = 3.05128310415992 | epot = -12.408611432526 | etot = -5.62847194723451 -688000 ekin = 3.65488085456385 | erot = 3.04382149782401 | epot = -12.3271742987313 | etot = -5.62847194634345 -689000 ekin = 3.57606770138192 | erot = 3.03834252514909 | epot = -12.2428821721681 | etot = -5.62847194563711 -690000 ekin = 3.51634425554767 | erot = 3.04775260803385 | epot = -12.1925688087058 | etot = -5.6284719451243 -691000 ekin = 3.47971445739509 | erot = 3.07622358483667 | epot = -12.1844099871023 | etot = -5.62847194487056 -692000 ekin = 3.46765181254146 | erot = 3.12642449719425 | epot = -12.2225482546729 | etot = -5.62847194493722 -693000 ekin = 3.47854301550202 | erot = 3.19918358098304 | epot = -12.3061985418229 | etot = -5.62847194533786 -694000 ekin = 3.50760869796604 | erot = 3.2934044104258 | epot = -12.4294850544069 | etot = -5.62847194601503 -695000 ekin = 3.54747029158324 | erot = 3.40637947899577 | epot = -12.5823217174297 | etot = -5.6284719468507 -696000 ekin = 3.58927155158232 | erot = 3.53441505478202 | epot = -12.7521585540714 | etot = -5.62847194770705 -697000 ekin = 3.62399868515567 | erot = 3.67347767287419 | epot = -12.9259483064922 | etot = -5.62847194846231 -698000 ekin = 3.64429609748856 | erot = 3.81929275579794 | epot = -13.0920608023944 | etot = -5.62847194910787 -699000 ekin = 3.64411727644142 | erot = 3.96826912274322 | epot = -13.2408583487081 | etot = -5.62847194952344 -700000 ekin = 3.61972386471004 | erot = 4.11779628901722 | epot = -13.3659921034179 | etot = -5.62847194969066 -701000 ekin = 3.57045543126867 | erot = 4.26605645111758 | epot = -13.4649838321254 | etot = -5.62847194973912 -702000 ekin = 3.49917622945371 | erot = 4.41037029489176 | epot = -13.5380184739597 | etot = -5.62847194961422 -703000 ekin = 3.41079978145369 | erot = 4.54773448473206 | epot = -13.5870062155679 | etot = -5.62847194938218 -704000 ekin = 3.31149657249576 | erot = 4.67560464085735 | epot = -13.6155731624397 | etot = -5.62847194908665 -705000 ekin = 3.2080790304337 | erot = 4.79162132887101 | epot = -13.6281723080898 | etot = -5.62847194878512 -706000 ekin = 3.10702043894422 | erot = 4.89365607505418 | epot = -13.629148462546 | etot = -5.62847194854759 -707000 ekin = 3.01353531409874 | erot = 4.97967086421267 | epot = -13.6216781267545 | etot = -5.62847194844312 -708000 ekin = 2.93091332946626 | erot = 5.04739802063624 | epot = -13.6067832986217 | etot = -5.62847194851923 -709000 ekin = 2.86026033876341 | erot = 5.09399325402639 | epot = -13.5827255415665 | etot = -5.62847194877667 -710000 ekin = 2.80069789539212 | erot = 5.11589857306006 | epot = -13.5450684176139 | etot = -5.62847194916176 -711000 ekin = 2.74994326406642 | erot = 5.10911210243646 | epot = -13.4875273160742 | etot = -5.62847194957137 -712000 ekin = 2.70509857027021 | erot = 5.06990681770748 | epot = -13.4034773378593 | etot = -5.62847194988164 -713000 ekin = 2.66343594243819 | erot = 4.99582282608673 | epot = -13.2877307185112 | etot = -5.62847194998628 -714000 ekin = 2.62297982870224 | erot = 4.88658411853972 | epot = -13.1380358970775 | etot = -5.62847194983555 -715000 ekin = 2.58275404764254 | erot = 4.74456650550822 | epot = -12.9557925026026 | etot = -5.6284719494518 -716000 ekin = 2.54267933985284 | erot = 4.57461726508771 | epot = -12.7457685538544 | etot = -5.62847194891384 -717000 ekin = 2.50334692022862 | erot = 4.38348005498769 | epot = -12.5152989232176 | etot = -5.6284719480013 -718000 ekin = 2.46867182055041 | erot = 4.1828061934235 | epot = -12.2799499617185 | etot = -5.62847194774463 -719000 ekin = 2.44027484666831 | erot = 3.97913844322971 | epot = -12.0478852373921 | etot = -5.62847194749405 -720000 ekin = 2.41790751034177 | erot = 3.77617089343529 | epot = -11.8225503510303 | etot = -5.62847194725326 -721000 ekin = 2.40130900325092 | erot = 3.57751641410833 | epot = -11.6072973643847 | etot = -5.62847194702549 -722000 ekin = 2.39001969443857 | erot = 3.38620933378187 | epot = -11.404700975239 | etot = -5.62847194701852 -723000 ekin = 2.38288808218479 | erot = 3.20447847633104 | epot = -11.215838505237 | etot = -5.62847194672118 -724000 ekin = 2.38038137258082 | erot = 3.03585463115629 | epot = -11.0447079501875 | etot = -5.62847194645035 -725000 ekin = 2.38334904384078 | erot = 2.88343528894459 | epot = -10.8952562789953 | etot = -5.62847194620992 -726000 ekin = 2.3927798881752 | erot = 2.74974572539751 | epot = -10.7709975595779 | etot = -5.62847194600517 -727000 ekin = 2.40968215741221 | erot = 2.63676770312337 | epot = -10.6749218063778 | etot = -5.62847194584219 -728000 ekin = 2.42515137987946 | erot = 2.54412147902473 | epot = -10.597744818259 | etot = -5.6284719593548 -729000 ekin = 2.40297855337031 | erot = 2.51475999965194 | epot = -10.5462104924533 | etot = -5.62847193943108 -730000 ekin = 2.46310039286674 | erot = 2.540888382744 | epot = -10.6324607145899 | etot = -5.62847193897912 -731000 ekin = 2.53308642098023 | erot = 2.54954386950276 | epot = -10.711102229553 | etot = -5.62847193907001 -732000 ekin = 2.61398262095739 | erot = 2.5802487460936 | epot = -10.8227033063293 | etot = -5.62847193927826 -733000 ekin = 2.70404858449563 | erot = 2.63167940205859 | epot = -10.9641999262015 | etot = -5.62847193964733 -734000 ekin = 2.80051950070181 | erot = 2.70132929850524 | epot = -11.1303207394307 | etot = -5.62847194022367 -735000 ekin = 2.89941283720295 | erot = 2.78510796773607 | epot = -11.3129927459757 | etot = -5.62847194103669 -736000 ekin = 2.99560133060437 | erot = 2.87741009026776 | epot = -11.5014833619701 | etot = -5.62847194109798 -737000 ekin = 3.08481605483226 | erot = 2.9752448937055 | epot = -11.6885328905221 | etot = -5.62847194198435 -738000 ekin = 3.16217862814496 | erot = 3.07317374879029 | epot = -11.8638243197375 | etot = -5.62847194280226 -739000 ekin = 3.22336037210457 | erot = 3.16493875129292 | epot = -12.0167710667472 | etot = -5.62847194334973 -740000 ekin = 3.26585131612671 | erot = 3.2452213963337 | epot = -12.1395446568933 | etot = -5.62847194443293 -741000 ekin = 3.28375382494221 | erot = 3.29991441181407 | epot = -12.212140181187 | etot = -5.62847194443076 -742000 ekin = 3.27631313134865 | erot = 3.32408611699032 | epot = -12.2288711922813 | etot = -5.62847194394237 -743000 ekin = 3.24737724788096 | erot = 3.32046927259928 | epot = -12.1963184636816 | etot = -5.6284719432014 -744000 ekin = 3.20210603596794 | erot = 3.29401551174191 | epot = -12.1245934901295 | etot = -5.62847194241966 -745000 ekin = 3.14567705880421 | erot = 3.25033566996093 | epot = -12.0244846704798 | etot = -5.62847194171465 -746000 ekin = 3.08279906264057 | erot = 3.19521988680648 | epot = -11.9064908903141 | etot = -5.62847194086707 -747000 ekin = 3.01768881726563 | erot = 3.13473855306841 | epot = -11.7808993107186 | etot = -5.62847194038452 -748000 ekin = 2.95302867419745 | erot = 3.07321432138934 | epot = -11.6547149355341 | etot = -5.62847193994729 -749000 ekin = 2.89104396122167 | erot = 3.01469856693791 | epot = -11.5342144676923 | etot = -5.6284719395327 -750000 ekin = 2.83379417408033 | erot = 2.96315742645669 | epot = -11.4254235396726 | etot = -5.62847193913556 -751000 ekin = 2.78329891260719 | erot = 2.92241777446644 | epot = -11.3341886258388 | etot = -5.62847193876517 -752000 ekin = 2.74156846297845 | erot = 2.89600799316408 | epot = -11.2660483945816 | etot = -5.62847193843909 -753000 ekin = 2.71056677611893 | erot = 2.8869375344884 | epot = -11.2259762487886 | etot = -5.62847193818127 -754000 ekin = 2.69212502636381 | erot = 2.89743125955444 | epot = -11.2180282239416 | etot = -5.62847193802339 -755000 ekin = 2.68776538341817 | erot = 2.92849871098632 | epot = -11.2447360324805 | etot = -5.62847193807603 -756000 ekin = 2.69845743016129 | erot = 2.97938409373429 | epot = -11.3063134621321 | etot = -5.62847193823654 -757000 ekin = 2.72458496399214 | erot = 3.04788425636374 | epot = -11.4009411589946 | etot = -5.62847193863874 -758000 ekin = 2.76540921269775 | erot = 3.12962823295245 | epot = -11.5235093849696 | etot = -5.62847193931939 -759000 ekin = 2.81868342054339 | erot = 3.21794575406346 | epot = -11.6651011148695 | etot = -5.62847194026269 -760000 ekin = 2.88053746471945 | erot = 3.30429272409835 | epot = -11.8133021301665 | etot = -5.62847194134869 -761000 ekin = 2.94600007669967 | erot = 3.37947250557982 | epot = -11.9539445246072 | etot = -5.62847194232772 -762000 ekin = 3.0103728108363 | erot = 3.43568700379387 | epot = -12.0745317575224 | etot = -5.62847194289219 -763000 ekin = 3.07103775537587 | erot = 3.46881600078167 | epot = -12.1683256990032 | etot = -5.62847194284569 -764000 ekin = 3.12866395084712 | erot = 3.47975039697106 | epot = -12.2368862900568 | etot = -5.62847194223863 -765000 ekin = 3.18696433138653 | erot = 3.47390232159169 | epot = -12.2893385943131 | etot = -5.62847194133492 -766000 ekin = 3.25112146468525 | erot = 3.45917589069875 | epot = -12.3387692958358 | etot = -5.62847194045182 -767000 ekin = 3.32577328220466 | erot = 3.44357056015004 | epot = -12.3978157821775 | etot = -5.62847193982283 -768000 ekin = 3.41341833396391 | erot = 3.4334263493615 | epot = -12.4753166228815 | etot = -5.62847193955611 -769000 ekin = 3.51361597959336 | erot = 3.4325883769163 | epot = -12.5746762961707 | etot = -5.62847193966108 -770000 ekin = 3.62296220613534 | erot = 3.44225950920416 | epot = -12.6936936554243 | etot = -5.62847194008485 -771000 ekin = 3.67754209930849 | erot = 3.42051682729324 | epot = -12.726530894413 | etot = -5.62847196781123 -772000 ekin = 3.59351734139873 | erot = 3.35849685484742 | epot = -12.5804861297902 | etot = -5.62847193354401 -773000 ekin = 3.58504863458809 | erot = 3.48413941856385 | epot = -12.697659986425 | etot = -5.62847193327303 -774000 ekin = 3.69556246641496 | erot = 3.75600381486114 | epot = -13.080038250078 | etot = -5.62847196880192 -775000 ekin = 3.75799646991679 | erot = 3.873956410094 | epot = -13.2604248525586 | etot = -5.62847197254785 -776000 ekin = 3.76514931008122 | erot = 3.89275295614278 | epot = -13.2863742389445 | etot = -5.62847197272045 -777000 ekin = 3.74852837933054 | erot = 3.88975944407747 | epot = -13.2667597957584 | etot = -5.62847197235036 -778000 ekin = 3.71300754015998 | erot = 3.86527182207406 | epot = -13.2067513338695 | etot = -5.62847197163544 -779000 ekin = 3.66665793069796 | erot = 3.82295167580669 | epot = -13.1180815770381 | etot = -5.62847197053349 -780000 ekin = 3.61972773138243 | erot = 3.76957330528294 | epot = -13.0177730059552 | etot = -5.62847196928983 -781000 ekin = 3.5827624251825 | erot = 3.71368279717706 | epot = -12.9249171905627 | etot = -5.62847196820313 -782000 ekin = 3.56434384280159 | erot = 3.66344621657883 | epot = -12.8562620268944 | etot = -5.62847196751401 -783000 ekin = 3.56907083370159 | erot = 3.62459601403967 | epot = -12.8221388151988 | etot = -5.62847196745757 -784000 ekin = 3.59655578166301 | erot = 3.59908724292537 | epot = -12.8241149924018 | etot = -5.62847196781346 -785000 ekin = 3.64263842869095 | erot = 3.58559579705149 | epot = -12.856706194237 | etot = -5.62847196849456 -786000 ekin = 3.70061363552459 | erot = 3.58032714317056 | epot = -12.9094127479833 | etot = -5.6284719692882 -787000 ekin = 3.76290289511577 | erot = 3.57827846514429 | epot = -12.9696533303101 | etot = -5.62847197005003 -788000 ekin = 3.82230691224393 | erot = 3.57432079357667 | epot = -13.0250996764978 | etot = -5.62847197067724 -789000 ekin = 3.87288355980582 | erot = 3.5640275053608 | epot = -13.0653830362756 | etot = -5.62847197110898 -790000 ekin = 3.91054381090259 | erot = 3.54422213355097 | epot = -13.0832379157242 | etot = -5.62847197127067 -791000 ekin = 3.93344679963981 | erot = 3.513339825829 | epot = -13.0752585966554 | etot = -5.62847197118663 -792000 ekin = 3.94193166957115 | erot = 3.47142235482322 | epot = -13.041825995302 | etot = -5.62847197090762 -793000 ekin = 3.93805337440561 | erot = 3.41982689850894 | epot = -12.9863522434218 | etot = -5.62847197050723 -794000 ekin = 3.92496167477878 | erot = 3.360819734858 | epot = -12.9142533796931 | etot = -5.62847197005634 -795000 ekin = 3.90631843175017 | erot = 3.29713731842303 | epot = -12.8319277197836 | etot = -5.62847196961038 -796000 ekin = 3.8858792006581 | erot = 3.23158100820237 | epot = -12.7459321780665 | etot = -5.62847196920608 -797000 ekin = 3.86724402797514 | erot = 3.16668037667839 | epot = -12.6623963735179 | etot = -5.62847196886439 -798000 ekin = 3.85371944428472 | erot = 3.10446220748905 | epot = -12.5866536203663 | etot = -5.62847196859256 -799000 ekin = 3.84821326100227 | erot = 3.04637406900957 | epot = -12.5230592984002 | etot = -5.62847196838834 -800000 ekin = 3.85308746091494 | erot = 2.99338091162984 | epot = -12.4749403407895 | etot = -5.62847196824468 -801000 ekin = 3.86994742093311 | erot = 2.94620265096875 | epot = -12.4446220400576 | etot = -5.62847196815571 -802000 ekin = 3.89938743532043 | erot = 2.90559564258017 | epot = -12.4334550460216 | etot = -5.62847196812102 -803000 ekin = 3.94077451962402 | erot = 2.87255363202934 | epot = -12.441800119797 | etot = -5.62847196814361 -804000 ekin = 3.99217445526748 | erot = 2.84833794194511 | epot = -12.468984365439 | etot = -5.62847196822644 -805000 ekin = 4.05048829014821 | erot = 2.83432176495251 | epot = -12.5132820234689 | etot = -5.62847196836816 -806000 ekin = 4.11178329744327 | erot = 2.83170980380164 | epot = -12.5719650698088 | etot = -5.62847196856388 -807000 ekin = 4.17172086389146 | erot = 2.84122318486818 | epot = -12.6414160175669 | etot = -5.62847196880729 -808000 ekin = 4.22595471218244 | erot = 2.86283161315583 | epot = -12.7172582944323 | etot = -5.62847196909407 -809000 ekin = 4.27041103463199 | erot = 2.89559061447317 | epot = -12.7944736185239 | etot = -5.62847196941877 -810000 ekin = 4.30143579161472 | erot = 2.93761851724059 | epot = -12.867526278626 | etot = -5.62847196977065 -811000 ekin = 4.3158591249341 | erot = 2.98622782440343 | epot = -12.9305589194658 | etot = -5.62847197012825 -812000 ekin = 4.31104963132775 | erot = 3.03819974796596 | epot = -12.9777213497531 | etot = -5.62847197045938 -813000 ekin = 4.28501152851198 | erot = 3.09015837137455 | epot = -13.0036418706117 | etot = -5.62847197072517 -814000 ekin = 4.23653530241262 | erot = 3.13897206786273 | epot = -13.0039793411637 | etot = -5.6284719708883 -815000 ekin = 4.16537042744585 | erot = 3.18209773892999 | epot = -12.9759401372993 | etot = -5.62847197092346 -816000 ekin = 4.07236517437489 | erot = 3.21779646457061 | epot = -12.9186336097681 | etot = -5.62847197082257 -817000 ekin = 3.95951977387102 | erot = 3.24518380299012 | epot = -12.833175547459 | etot = -5.62847197059791 -818000 ekin = 3.82991762625571 | erot = 3.26412066899673 | epot = -12.7225102655335 | etot = -5.62847197028107 -819000 ekin = 3.68753356640539 | erot = 3.2749890292221 | epot = -12.5909945655321 | etot = -5.62847196990462 -820000 ekin = 3.53699106710322 | erot = 3.27842149097166 | epot = -12.4438845275865 | etot = -5.62847196951165 -821000 ekin = 3.38323613781718 | erot = 3.27505502165856 | epot = -12.2867631286099 | etot = -5.62847196913417 -822000 ekin = 3.23123737368411 | erot = 3.26537695348515 | epot = -12.1250862959605 | etot = -5.62847196879128 -823000 ekin = 3.08574116225304 | erot = 3.24970236655088 | epot = -11.9639154972909 | etot = -5.62847196848693 -824000 ekin = 2.9510991981331 | erot = 3.22828590254736 | epot = -11.8078570688933 | etot = -5.62847196821286 -825000 ekin = 2.83117167279191 | erot = 3.20152981062071 | epot = -11.6611734513667 | etot = -5.62847196795409 -826000 ekin = 2.72929448938322 | erot = 3.170212329904 | epot = -11.527978786985 | etot = -5.62847196769779 -827000 ekin = 2.64828540333971 | erot = 3.13564460905767 | epot = -11.4124019798381 | etot = -5.62847196744072 -828000 ekin = 2.59045268753837 | erot = 3.09968027827888 | epot = -11.3186049330108 | etot = -5.62847196719354 -829000 ekin = 2.5575674899745 | erot = 3.06454891988821 | epot = -11.2505883768447 | etot = -5.62847196698198 -830000 ekin = 2.55077388401548 | erot = 3.03254604807767 | epot = -11.2117918989325 | etot = -5.6284719668394 -831000 ekin = 2.57043726066164 | erot = 3.00566097392708 | epot = -11.2045702013875 | etot = -5.62847196679876 -832000 ekin = 2.61596871115982 | erot = 2.98524787868899 | epot = -11.2296885567312 | etot = -5.62847196688238 -833000 ekin = 2.68568117843713 | erot = 2.97182255605824 | epot = -11.2859757015904 | etot = -5.62847196709497 -834000 ekin = 2.77673678117253 | erot = 2.96502424236813 | epot = -11.370232990964 | etot = -5.62847196742337 -835000 ekin = 2.885220643029 | erot = 2.96372965115359 | epot = -11.4774222620224 | etot = -5.62847196783982 -836000 ekin = 3.00633984593918 | erot = 2.96626860460898 | epot = -11.6010804188574 | etot = -5.62847196830924 -837000 ekin = 3.13471078930649 | erot = 2.97067133176137 | epot = -11.7338540898654 | etot = -5.62847196879752 -838000 ekin = 3.26467977039692 | erot = 2.97489019017183 | epot = -11.868041929845 | etot = -5.62847196927627 -839000 ekin = 3.39062362172885 | erot = 2.97696578821289 | epot = -11.9960613796666 | etot = -5.62847196972483 -840000 ekin = 3.50719614226998 | erot = 2.9751377340059 | epot = -12.1108058464052 | etot = -5.6284719701293 -841000 ekin = 3.60951430438935 | erot = 2.96792302585542 | epot = -12.2059093007227 | etot = -5.62847197047788 -842000 ekin = 3.69330308375243 | erot = 2.95419217424765 | epot = -12.2759672287577 | etot = -5.62847197075763 -843000 ekin = 3.75502928062943 | erot = 2.93326272933342 | epot = -12.3167639809143 | etot = -5.62847197095144 -844000 ekin = 3.79205095751741 | erot = 2.905010032425 | epot = -12.3255329609822 | etot = -5.62847197103983 -845000 ekin = 3.8027882697654 | erot = 2.86997708288216 | epot = -12.3012373236517 | etot = -5.62847197100412 -846000 ekin = 3.78689078356818 | erot = 2.82944607124618 | epot = -12.2448088256482 | etot = -5.62847197083381 -847000 ekin = 3.7453492374313 | erot = 2.78543387885269 | epot = -12.1592550868164 | etot = -5.62847197053239 -848000 ekin = 3.68048960895024 | erot = 2.74058491120546 | epot = -12.0495464902778 | etot = -5.62847197012212 -849000 ekin = 3.59580402257809 | erot = 2.69795473374334 | epot = -11.9222307259669 | etot = -5.62847196964545 -850000 ekin = 3.49561210988706 | erot = 2.6606982620177 | epot = -11.7847823410607 | etot = -5.62847196915597 -851000 ekin = 3.38460421144088 | erot = 2.63169878902263 | epot = -11.6447749691747 | etot = -5.62847196871119 -852000 ekin = 3.26735834597144 | erot = 2.61319105400609 | epot = -11.5090213683379 | etot = -5.62847196836037 -853000 ekin = 3.14792970794091 | erot = 2.60644045891664 | epot = -11.3828421349899 | etot = -5.62847196813238 -854000 ekin = 3.02961721450397 | erot = 2.61155167654438 | epot = -11.2696408590751 | etot = -5.62847196802677 -855000 ekin = 2.91497870603335 | erot = 2.62749311856603 | epot = -11.1709437926219 | etot = -5.62847196802253 -856000 ekin = 2.80592683601258 | erot = 2.65229723485518 | epot = -11.0866960389482 | etot = -5.62847196808045 -857000 ekin = 2.70394323064281 | erot = 2.68342637105178 | epot = -11.0158415698526 | etot = -5.62847196815805 -858000 ekin = 2.6102808497471 | erot = 2.71820874437837 | epot = -10.9569615623474 | etot = -5.62847196822195 -859000 ekin = 2.52608469636932 | erot = 2.75423459858654 | epot = -10.9087912632103 | etot = -5.62847196825448 -860000 ekin = 2.45241725286413 | erot = 2.78962480120777 | epot = -10.8705140223255 | etot = -5.62847196825358 -861000 ekin = 2.39021948270796 | erot = 2.8231315035024 | epot = -10.8418229544392 | etot = -5.62847196822881 -862000 ekin = 2.34025129495234 | erot = 2.85407946396319 | epot = -10.8228027271118 | etot = -5.62847196819627 -863000 ekin = 2.30304188782341 | erot = 2.88219277654192 | epot = -10.8137066325389 | etot = -5.62847196817353 -864000 ekin = 2.27886006016584 | erot = 2.90737073895635 | epot = -10.8147027672985 | etot = -5.6284719681763 -865000 ekin = 2.26770197186021 | erot = 2.9294767749707 | epot = -10.8256507150445 | etot = -5.62847196821362 -866000 ekin = 2.26929189238761 | erot = 2.94819404266293 | epot = -10.8459579033382 | etot = -5.6284719682877 -867000 ekin = 2.28309242165747 | erot = 2.9629808932943 | epot = -10.8745452833439 | etot = -5.62847196839215 -868000 ekin = 2.30832281649049 | erot = 2.97313399109876 | epot = -10.9099287761031 | etot = -5.62847196851388 -869000 ekin = 2.34398135102351 | erot = 2.97793980541721 | epot = -10.9503931250775 | etot = -5.62847196863683 -870000 ekin = 2.38886744688628 | erot = 2.97686809818554 | epot = -10.9942075138189 | etot = -5.62847196874705 -871000 ekin = 2.44159861726723 | erot = 2.96974175415068 | epot = -11.0398123402555 | etot = -5.62847196883764 -872000 ekin = 2.5006196151775 | erot = 2.95681803681079 | epot = -11.0859096208989 | etot = -5.62847196891058 -873000 ekin = 2.56420808047572 | erot = 2.93874614045633 | epot = -11.131426189908 | etot = -5.62847196897592 -874000 ekin = 2.63049126930056 | erot = 2.91641905767842 | epot = -11.1753822960225 | etot = -5.62847196904347 -875000 ekin = 2.69749664352447 | erot = 2.89079068995882 | epot = -11.2167593025987 | etot = -5.62847196911544 -876000 ekin = 2.7632574078238 | erot = 2.86275138557266 | epot = -11.2544807625772 | etot = -5.62847196918073 -877000 ekin = 2.82597856972948 | erot = 2.83312911621945 | epot = -11.2875796551638 | etot = -5.62847196921485 -878000 ekin = 2.88426505940501 | erot = 2.80282960039437 | epot = -11.3155666289385 | etot = -5.62847196913916 -879000 ekin = 2.93899285403075 | erot = 2.77402557708719 | epot = -11.341490400032 | etot = -5.62847196891407 -880000 ekin = 2.99074429392039 | erot = 2.74904466360361 | epot = -11.3682609264686 | etot = -5.62847196894464 -881000 ekin = 3.03734868878526 | erot = 2.72816458054467 | epot = -11.3939852381131 | etot = -5.62847196878313 -882000 ekin = 3.07935286228137 | erot = 2.71303253487197 | epot = -11.4208573657697 | etot = -5.62847196861634 -883000 ekin = 3.11756796983936 | erot = 2.70517731822857 | epot = -11.4512172565507 | etot = -5.62847196848273 -884000 ekin = 3.15280252747556 | erot = 2.70569769589384 | epot = -11.4869721917774 | etot = -5.62847196840798 -885000 ekin = 3.1857161310425 | erot = 2.71504911530919 | epot = -11.5292372147568 | etot = -5.6284719684051 -886000 ekin = 3.21676773286079 | erot = 2.73290580052215 | epot = -11.5781455018622 | etot = -5.62847196847926 -887000 ekin = 3.24623562321836 | erot = 2.75806669093292 | epot = -11.6327742827852 | etot = -5.62847196863393 -888000 ekin = 3.27425941908945 | erot = 2.78837179663876 | epot = -11.6911031846009 | etot = -5.62847196887267 -889000 ekin = 3.30086478782363 | erot = 2.82064068483657 | epot = -11.7499774418536 | etot = -5.62847196919337 -890000 ekin = 3.32596924764569 | erot = 2.85071439963934 | epot = -11.8051556168602 | etot = -5.62847196957518 -891000 ekin = 3.34941253130769 | erot = 2.87373382370284 | epot = -11.8516183249749 | etot = -5.62847196996437 -892000 ekin = 3.37107523452355 | erot = 2.88476437059098 | epot = -11.8843115753886 | etot = -5.62847197027407 -893000 ekin = 3.39111184994124 | erot = 2.87974242684367 | epot = -11.8993262471909 | etot = -5.62847197040598 -894000 ekin = 3.41023212803652 | erot = 2.8565082945549 | epot = -11.8952123928825 | etot = -5.62847197029109 -895000 ekin = 3.42987730750782 | erot = 2.81553499448249 | epot = -11.8738842719177 | etot = -5.62847196992743 -896000 ekin = 3.45214148852512 | erot = 2.76001213104415 | epot = -11.8406255889559 | etot = -5.6284719693866 -897000 ekin = 3.47941735485478 | erot = 2.69521466357856 | epot = -11.8031039872188 | etot = -5.6284719687855 -898000 ekin = 3.51352961908184 | erot = 2.62737086720505 | epot = -11.7693724676977 | etot = -5.62847198141077 -899000 ekin = 3.48893911266076 | erot = 2.56291214053403 | epot = -11.680323222652 | etot = -5.62847196945724 -900000 ekin = 3.45535689186671 | erot = 2.55015985141027 | epot = -11.6339887056296 | etot = -5.62847196235264 -901000 ekin = 3.50186288044185 | erot = 2.58894159232131 | epot = -11.719276448543 | etot = -5.62847197577986 -902000 ekin = 3.56610213518761 | erot = 2.58196928593651 | epot = -11.7765433936784 | etot = -5.62847197255431 -903000 ekin = 3.62814875800469 | erot = 2.56232070296314 | epot = -11.8189414338963 | etot = -5.62847197292843 -904000 ekin = 3.69112394778049 | erot = 2.55247638362847 | epot = -11.8720723048244 | etot = -5.62847197341544 -905000 ekin = 3.75091280599787 | erot = 2.54985569625826 | epot = -11.9292404761802 | etot = -5.62847197392409 -906000 ekin = 3.80322506898643 | erot = 2.5519127236511 | epot = -11.9836097669886 | etot = -5.62847197435104 -907000 ekin = 3.84434229252392 | erot = 2.55683360398672 | epot = -12.0296478711203 | etot = -5.62847197460963 -908000 ekin = 3.87190064700258 | erot = 2.56394104631182 | epot = -12.0643136679727 | etot = -5.62847197465829 -909000 ekin = 3.88547927917161 | erot = 2.57365301016132 | epot = -12.0876042638463 | etot = -5.62847197451341 -910000 ekin = 3.88680451543638 | erot = 2.58702435581385 | epot = -12.1023008454879 | etot = -5.62847197423765 -911000 ekin = 3.87951720900323 | erot = 2.60508796153765 | epot = -12.1130771444529 | etot = -5.62847197391203 -912000 ekin = 3.86859234285051 | erot = 2.6282770120564 | epot = -12.1253413285184 | etot = -5.62847197361153 -913000 ekin = 3.85955913842215 | erot = 2.6561223476136 | epot = -12.1441534594285 | etot = -5.62847197339272 -914000 ekin = 3.85765974763148 | erot = 2.68725904601826 | epot = -12.1733907663377 | etot = -5.62847197268799 -915000 ekin = 3.86988559311568 | erot = 2.7215549575076 | epot = -12.2199125234873 | etot = -5.62847197286399 -916000 ekin = 3.89721211337583 | erot = 2.75899199497945 | epot = -12.2846760816252 | etot = -5.62847197326989 -917000 ekin = 3.93597306382139 | erot = 2.79756616351325 | epot = -12.3620112010443 | etot = -5.62847197370963 -918000 ekin = 3.98211349575359 | erot = 2.83523643597917 | epot = -12.4458219058878 | etot = -5.62847197415502 -919000 ekin = 4.0310988413113 | erot = 2.86939982884348 | epot = -12.5289706457395 | etot = -5.62847197558473 -920000 ekin = 4.07575006630221 | erot = 2.8920345905181 | epot = -12.5962566327231 | etot = -5.62847197590279 -921000 ekin = 4.11121319932131 | erot = 2.89963705731785 | epot = -12.6393222332815 | etot = -5.6284719766423 -922000 ekin = 4.12946328880359 | erot = 2.89101491261155 | epot = -12.6489501783288 | etot = -5.62847197691366 -923000 ekin = 4.12574551399895 | erot = 2.86656720034022 | epot = -12.6207846912381 | etot = -5.62847197689889 -924000 ekin = 4.09806255499934 | erot = 2.82817436998195 | epot = -12.5547089016171 | etot = -5.62847197663584 -925000 ekin = 4.04683812907195 | erot = 2.77889166113215 | epot = -12.4542017664276 | etot = -5.62847197622352 -926000 ekin = 3.9741598071628 | erot = 2.72240485625824 | epot = -12.3250366391895 | etot = -5.62847197576843 -927000 ekin = 3.88290109531157 | erot = 2.66247239581552 | epot = -12.1738454664594 | etot = -5.62847197533235 -928000 ekin = 3.77619172587496 | erot = 2.60258197321272 | epot = -12.007245674 | etot = -5.62847197491228 -929000 ekin = 3.65741733995828 | erot = 2.54590496396654 | epot = -11.8317942783889 | etot = -5.62847197446407 -930000 ekin = 3.53056331476223 | erot = 2.49545263583675 | epot = -11.6544879245446 | etot = -5.62847197394562 -931000 ekin = 3.40054526036958 | erot = 2.454292850088 | epot = -11.4833100834926 | etot = -5.62847197303497 -932000 ekin = 3.27351307449314 | erot = 2.42812143003077 | epot = -11.3301064771605 | etot = -5.62847197263661 -933000 ekin = 3.15479412952287 | erot = 2.42017428897891 | epot = -11.2034403907363 | etot = -5.6284719722345 -934000 ekin = 3.04934557327986 | erot = 2.43124949901271 | epot = -11.1090670441748 | etot = -5.6284719718822 -935000 ekin = 2.96178382811955 | erot = 2.46165171647534 | epot = -11.0519075162191 | etot = -5.6284719716242 -936000 ekin = 2.89581269435064 | erot = 2.51113391226312 | epot = -11.0354185780997 | etot = -5.62847197148598 -937000 ekin = 2.85385879521477 | erot = 2.5788978601731 | epot = -11.0612286268601 | etot = -5.62847197147222 -938000 ekin = 2.83694342968555 | erot = 2.66364816084931 | epot = -11.1290635621066 | etot = -5.62847197157179 -939000 ekin = 2.8447669618157 | erot = 2.76369076548276 | epot = -11.2369296990579 | etot = -5.6284719717594 -940000 ekin = 2.87595320398489 | erot = 2.87707537672681 | epot = -11.3815005527126 | etot = -5.62847197200085 -941000 ekin = 2.92838858062242 | erot = 3.00178159504245 | epot = -11.5586421479226 | etot = -5.62847197225776 -942000 ekin = 2.99958691393785 | erot = 3.13593595264418 | epot = -11.763994839077 | etot = -5.62847197249495 -943000 ekin = 3.08701485998667 | erot = 3.27802583837004 | epot = -11.9935126710428 | etot = -5.62847197268611 -944000 ekin = 3.18658687127494 | erot = 3.42629435546356 | epot = -12.2413532006333 | etot = -5.62847197389484 -945000 ekin = 3.29120912096008 | erot = 3.57701253266348 | epot = -12.4966936280386 | etot = -5.62847197441502 -946000 ekin = 3.39621217387283 | erot = 3.72637389250492 | epot = -12.7510580413859 | etot = -5.62847197500814 -947000 ekin = 3.49687303106183 | erot = 3.86977321079429 | epot = -12.9951182175547 | etot = -5.62847197569856 -948000 ekin = 3.5882721126636 | erot = 4.00151346862098 | epot = -13.2182575577724 | etot = -5.62847197648783 -949000 ekin = 3.6653664552767 | erot = 4.11475106154221 | epot = -13.4085894941589 | etot = -5.62847197733996 -950000 ekin = 3.72323942060722 | erot = 4.20180191857631 | epot = -13.5535133173567 | etot = -5.62847197817321 -951000 ekin = 3.75754185748942 | erot = 4.25489778354693 | epot = -13.6409116199026 | etot = -5.62847197886623 -952000 ekin = 3.76507381751897 | erot = 4.26734583724678 | epot = -13.6608916340473 | etot = -5.62847197928153 -953000 ekin = 3.74438822476976 | erot = 4.23487585588452 | epot = -13.6077360599562 | etot = -5.62847197930195 -954000 ekin = 3.69625243059747 | erot = 4.15681815457844 | epot = -13.4815425640462 | etot = -5.62847197887032 -955000 ekin = 3.62380420360442 | erot = 4.03673171811831 | epot = -13.2890078997362 | etot = -5.62847197801344 -956000 ekin = 3.52555336959638 | erot = 3.88073805299061 | epot = -13.0347634022312 | etot = -5.62847197964419 -957000 ekin = 3.39894639330823 | erot = 3.70474137854761 | epot = -12.7321597464425 | etot = -5.62847197458665 -958000 ekin = 3.2778287962513 | erot = 3.53760737359561 | epot = -12.4439081428104 | etot = -5.62847197296348 -959000 ekin = 3.17835028752465 | erot = 3.38602207731699 | epot = -12.192844339659 | etot = -5.62847197481739 -960000 ekin = 3.09019088023733 | erot = 3.23509493662461 | epot = -11.9537577933203 | etot = -5.62847197645838 -961000 ekin = 3.00426259422371 | erot = 3.08248133730568 | epot = -11.7152159070792 | etot = -5.62847197554984 -962000 ekin = 2.92693480018163 | erot = 2.94805481000622 | epot = -11.5034615855242 | etot = -5.62847197533634 -963000 ekin = 2.85972055666779 | erot = 2.83488454642881 | epot = -11.3230770781276 | etot = -5.62847197503098 -964000 ekin = 2.80427359464354 | erot = 2.74583973223602 | epot = -11.1785853017319 | etot = -5.62847197485232 -965000 ekin = 2.76170822000418 | erot = 2.6824982618152 | epot = -11.0726784566179 | etot = -5.62847197479852 -966000 ekin = 2.73254763820421 | erot = 2.64503833024941 | epot = -11.0060579433305 | etot = -5.62847197487692 -967000 ekin = 2.71665521986808 | erot = 2.63218922349628 | epot = -10.9773164184569 | etot = -5.62847197509256 -968000 ekin = 2.71315992305503 | erot = 2.64124364138656 | epot = -10.9828755398736 | etot = -5.628471975432 -969000 ekin = 2.72046614449804 | erot = 2.66825860562603 | epot = -11.0171967259813 | etot = -5.62847197585726 -970000 ekin = 2.73639578787687 | erot = 2.70848274022997 | epot = -11.0733505044214 | etot = -5.62847197631454 -971000 ekin = 2.75849382982785 | erot = 2.75695664055477 | epot = -11.1439224470463 | etot = -5.62847197666365 -972000 ekin = 2.78540546107908 | erot = 2.80984083598288 | epot = -11.2237182739984 | etot = -5.62847197693641 -973000 ekin = 2.81581408705481 | erot = 2.8641270459728 | epot = -11.3084131101486 | etot = -5.62847197712097 -974000 ekin = 2.84847994907229 | erot = 2.91762904123098 | epot = -11.3945809675143 | etot = -5.62847197721108 -975000 ekin = 2.88260770588557 | erot = 2.96920774049662 | epot = -11.4802874235912 | etot = -5.628471977209 -976000 ekin = 2.90702474670332 | erot = 3.01964918873866 | epot = -11.5551459370364 | etot = -5.62847200159446 -977000 ekin = 2.82994037756718 | erot = 3.10467594425335 | epot = -11.5630882996782 | etot = -5.62847197785768 -978000 ekin = 2.82908361957399 | erot = 3.22546638560003 | epot = -11.6830220089 | etot = -5.62847200372599 -979000 ekin = 2.83706100119285 | erot = 3.25481873167595 | epot = -11.7203517229612 | etot = -5.62847199009245 -980000 ekin = 2.83601345146519 | erot = 3.27042511685006 | epot = -11.734910558443 | etot = -5.62847199012775 -981000 ekin = 2.8267946753128 | erot = 3.27908746205001 | epot = -11.734354127532 | etot = -5.62847199016915 -982000 ekin = 2.80889457113572 | erot = 3.28090658484328 | epot = -11.7182731461926 | etot = -5.62847199021359 -983000 ekin = 2.78208898690996 | erot = 3.27578647285559 | epot = -11.6863474500053 | etot = -5.62847199023975 -984000 ekin = 2.74660136941676 | erot = 3.26353952517299 | epot = -11.6386128848025 | etot = -5.62847199021277 -985000 ekin = 2.70333214491802 | erot = 3.24411391112877 | epot = -11.5759180461426 | etot = -5.62847199009581 -986000 ekin = 2.65408912818262 | erot = 3.21786526569146 | epot = -11.5004263837359 | etot = -5.62847198986182 -987000 ekin = 2.57871631806181 | erot = 3.17247278925066 | epot = -11.379661101659 | etot = -5.6284719943465 -988000 ekin = 2.53018926628772 | erot = 3.15315340922985 | epot = -11.3118146774823 | etot = -5.62847200196471 -989000 ekin = 2.49566278276619 | erot = 3.12952117455027 | epot = -11.2536559492687 | etot = -5.62847199195226 -990000 ekin = 2.46227182566735 | erot = 3.09741757842189 | epot = -11.1881613954863 | etot = -5.62847199139711 -991000 ekin = 2.44592299301859 | erot = 3.07158095066895 | epot = -11.145975934822 | etot = -5.62847199113442 -992000 ekin = 2.45174281613824 | erot = 3.05611048522941 | epot = -11.136325292302 | etot = -5.62847199093431 -993000 ekin = 2.48099671727936 | erot = 3.05281518215591 | epot = -11.162283890216 | etot = -5.62847199078072 -994000 ekin = 2.53415670276316 | erot = 3.0635915446707 | epot = -11.2262202381289 | etot = -5.62847199069507 -995000 ekin = 2.61088853346932 | erot = 3.09015398642358 | epot = -11.3295145105799 | etot = -5.628471990687 -996000 ekin = 2.71011819731123 | erot = 3.1337829879375 | epot = -11.4723731760072 | etot = -5.62847199075848 -997000 ekin = 2.83015603322162 | erot = 3.1951526780947 | epot = -11.6537807022256 | etot = -5.62847199090924 -998000 ekin = 2.96878571667283 | erot = 3.27423191452594 | epot = -11.8714896223473 | etot = -5.62847199114848 -999000 ekin = 3.12322522699825 | erot = 3.37022004817017 | epot = -12.121917266671 | etot = -5.62847199150257 -1000000 ekin = 3.28990650587599 | erot = 3.48146010802176 | epot = -12.3998386059123 | etot = -5.6284719920145 - 1000000 0.14621807 -0.83009398 0.055104069 -0.56937076 4.8223734e-05 64000 -Loop time of 19.2323 on 4 procs for 1000000 steps with 16 atoms - -Performance: 44924.345 tau/day, 51995.770 timesteps/s -99.6% CPU use with 4 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 9.9775 | 11.825 | 13.857 | 45.0 | 61.49 -Bond | 0.34359 | 0.40765 | 0.52939 | 11.3 | 2.12 -Neigh | 0.009519 | 0.0095805 | 0.00962 | 0.0 | 0.05 -Comm | 2.1953 | 2.2903 | 2.3673 | 5.1 | 11.91 -Output | 0.098605 | 0.10311 | 0.11259 | 1.7 | 0.54 -Modify | 0.73813 | 0.826 | 0.91112 | 9.1 | 4.29 -Other | | 3.771 | | | 19.61 - -Nlocal: 4.00000 ave 4 max 4 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Nghost: 12.0000 ave 12 max 12 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Neighs: 49.5000 ave 50 max 48 min -Histogram: 1 0 0 0 0 0 0 0 0 3 - -Total # of neighbors = 198 -Ave neighs/atom = 12.375000 -Ave special neighs/atom = 3.7500000 -Neighbor list builds = 1000 -Dangerous builds = 0 - -write_data last_config.${number}.* nocoeff -write_data last_config.2.* nocoeff -System init for write_data ... -Total wall time: 0:00:19 diff --git a/examples/PACKAGES/cgdna/examples/oxRNA2/duplex2/log.2Jul21.duplex2.g++.1 b/examples/PACKAGES/cgdna/examples/oxRNA2/duplex2/log.2Jul21.duplex2.g++.1 new file mode 100644 index 0000000000..f02f81d934 --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/oxRNA2/duplex2/log.2Jul21.duplex2.g++.1 @@ -0,0 +1,1182 @@ +LAMMPS (2 Jul 2021) +variable number equal 2 +variable ofreq equal 1000 +variable efreq equal 1000 +variable T equal 0.1 +variable rhos equal 0.5 + +units lj + +dimension 3 + +newton on + +boundary p p p + +atom_style hybrid bond ellipsoid oxdna +WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (../atom_vec_hybrid.cpp:157) +atom_modify sort 0 1.0 + +# Pair interactions require lists of neighbours to be calculated +neighbor 2.0 bin +neigh_modify every 1 delay 0 check yes + +read_data data.duplex2 +Reading data file ... + orthogonal box = (-20.000000 -20.000000 -20.000000) to (20.000000 20.000000 20.000000) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 16 atoms + reading velocities ... + 16 velocities + scanning bonds ... + 1 = max bonds/atom + 16 ellipsoids + reading bonds ... + 13 bonds +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 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 = 0.000 seconds + read_data CPU = 0.003 seconds + +set atom * mass 3.1575 +Setting atom values ... + 16 settings made for mass + +group all type 1 4 +16 atoms in group all + +# oxRNA2 bond interactions - FENE backbone +bond_style oxrna2/fene +bond_coeff * 2.0 0.25 0.761070781051 +special_bonds lj 0 1 1 +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 1 1 + special bond factors coul: 0 0 0 + 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 = 0.000 seconds + +# oxRNA2 pair interactions +pair_style hybrid/overlay oxrna2/excv oxrna2/stk oxrna2/hbond oxrna2/xstk oxrna2/coaxstk oxrna2/dh +pair_coeff * * oxrna2/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 +pair_coeff * * oxrna2/stk seqdep ${T} 1.40206 2.77 6.0 0.43 0.93 0.35 0.78 0.9 0 0.95 0.9 0 0.95 1.3 0 0.8 1.3 0 0.8 2.0 0.65 2.0 0.65 +pair_coeff * * oxrna2/stk seqdep 0.1 1.40206 2.77 6.0 0.43 0.93 0.35 0.78 0.9 0 0.95 0.9 0 0.95 1.3 0 0.8 1.3 0 0.8 2.0 0.65 2.0 0.65 +pair_coeff * * oxrna2/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 oxrna2/hbond seqdep 0.870439 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 oxrna2/hbond seqdep 0.870439 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 3 4 oxrna2/hbond seqdep 0.870439 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 * * oxrna2/xstk 59.9626 0.5 0.6 0.42 0.58 2.25 0.505 0.58 1.7 1.266 0.68 1.7 1.266 0.68 1.7 0.309 0.68 1.7 0.309 0.68 +pair_coeff * * oxrna2/coaxstk 80 0.5 0.6 0.42 0.58 2.0 2.592 0.65 1.3 0.151 0.8 0.9 0.685 0.95 0.9 0.685 0.95 2.0 -0.65 2.0 -0.65 +pair_coeff * * oxrna2/dh ${T} ${rhos} 1.02455 +pair_coeff * * oxrna2/dh 0.1 ${rhos} 1.02455 +pair_coeff * * oxrna2/dh 0.1 0.5 1.02455 + +# NVE ensemble +fix 1 all nve/asphere +#fix 2 all langevin ${T} ${T} 2.5 457145 angmom 10 + +timestep 1e-5 + +#comm_style tiled +fix 3 all balance 1000 1.03 shift xyz 10 1.03 +comm_modify cutoff 3.8 + +compute quat all property/atom quatw quati quatj quatk + +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}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump out all custom 1000 out.${number}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump out all custom 1000 out.2.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump_modify out sort id +dump_modify out format line "%d %d %d %22.15le %22.15le %22.15le %d %d %d %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le" + +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 = 4.3014979 + ghost atom cutoff = 4.3014979 + binsize = 2.150749, bins = 19 19 19 + 5 neighbor lists, perpetual/occasional/extra = 5 0 0 + (1) pair oxrna2/excv, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard + (2) pair oxrna2/hbond, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (3) pair oxrna2/xstk, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (4) pair oxrna2/coaxstk, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (5) pair oxrna2/dh, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +WARNING: Communication cutoff adjusted to 4.301497916929199 (../comm.cpp:739) +0 ekin = 2.70475393009871 | erot = 2.80172072918779 | epot = -11.1349465280231 | etot = -5.62847186873665 +Per MPI rank memory allocation (min/avg/max) = 9.347 | 9.347 | 9.347 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 0 0.12021129 -0.7299505 0.034016337 -0.52688704 5.1214421e-05 64000 +1000 ekin = 2.74425239815418 | erot = 2.79065458610894 | epot = -11.163378852689 | etot = -5.62847186842591 +2000 ekin = 2.78841691867037 | erot = 2.77992540099535 | epot = -11.1968141877249 | etot = -5.62847186805919 +3000 ekin = 2.83938215410024 | erot = 2.77185117591642 | epot = -11.2397051978033 | etot = -5.62847186778665 +4000 ekin = 2.89876217830266 | erot = 2.76816783884241 | epot = -11.295401884792 | etot = -5.62847186764698 +5000 ekin = 2.96742170720772 | erot = 2.76919345829433 | epot = -11.3650870331989 | etot = -5.62847186769686 +6000 ekin = 3.04563007371043 | erot = 2.77376672268246 | epot = -11.4478686641706 | etot = -5.62847186777771 +7000 ekin = 3.13407886898542 | erot = 2.78065913591454 | epot = -11.5432098726293 | etot = -5.62847186772939 +8000 ekin = 3.23400863287747 | erot = 2.78938863934855 | epot = -11.651869139893 | etot = -5.628471867667 +9000 ekin = 3.34625998930262 | erot = 2.80019523753782 | epot = -11.7749270943235 | etot = -5.62847186748304 +10000 ekin = 3.47220350616338 | erot = 2.8146462281528 | epot = -11.9153216015116 | etot = -5.62847186719541 +11000 ekin = 3.61341090096022 | erot = 2.83541090219848 | epot = -12.0772936703878 | etot = -5.62847186722913 +12000 ekin = 3.76971728921065 | erot = 2.8651661044909 | epot = -12.2633552607298 | etot = -5.62847186702824 +13000 ekin = 3.9410557771447 | erot = 2.90597306806357 | epot = -12.4755007121564 | etot = -5.62847186694818 +14000 ekin = 4.1273074489676 | erot = 2.95952862137382 | epot = -12.7153079373022 | etot = -5.6284718669608 +15000 ekin = 4.32776706381553 | erot = 3.02701108512254 | epot = -12.9832500158853 | etot = -5.62847186694725 +16000 ekin = 4.54139695680688 | erot = 3.10924468066181 | epot = -13.2791135046205 | etot = -5.62847186715177 +17000 ekin = 4.76575661763827 | erot = 3.20604355373095 | epot = -13.60027203892 | etot = -5.62847186755082 +18000 ekin = 4.99700491214688 | erot = 3.31611869568271 | epot = -13.9415954758898 | etot = -5.62847186806023 +19000 ekin = 5.23048108112194 | erot = 3.43700077146765 | epot = -14.2959537213472 | etot = -5.62847186875762 +20000 ekin = 5.4607474251306 | erot = 3.56463156086408 | epot = -14.6538508556013 | etot = -5.62847186960665 +21000 ekin = 5.68087058007138 | erot = 3.69256776681719 | epot = -15.0019102179231 | etot = -5.62847187103449 +22000 ekin = 5.8832761998388 | erot = 3.81252322503561 | epot = -15.3242712967755 | etot = -5.62847187190112 +23000 ekin = 6.06249979951992 | erot = 3.91720950057676 | epot = -15.6081811728147 | etot = -5.62847187271801 +24000 ekin = 6.21449712377438 | erot = 4.00104081543186 | epot = -15.8440098121105 | etot = -5.62847187290421 +25000 ekin = 6.33853277809255 | erot = 4.06184542619886 | epot = -16.0288500769828 | etot = -5.6284718726914 +26000 ekin = 6.43627737187012 | erot = 4.10076278430849 | epot = -16.1655120283938 | etot = -5.6284718722152 +27000 ekin = 6.51092447972028 | erot = 4.12134483746816 | epot = -16.2607411888241 | etot = -5.62847187163566 +28000 ekin = 6.56622100976685 | erot = 4.12827111510823 | epot = -16.3229639959506 | etot = -5.62847187107552 +29000 ekin = 6.60587340002395 | erot = 4.12622173833906 | epot = -16.3605670089491 | etot = -5.62847187058613 +30000 ekin = 6.63335580501832 | erot = 4.11921545444658 | epot = -16.3810431296793 | etot = -5.62847187021444 +31000 ekin = 6.65211888589275 | erot = 4.10999678317536 | epot = -16.3905875389834 | etot = -5.62847186991527 +32000 ekin = 6.66584763664879 | erot = 4.10024297795105 | epot = -16.3945624842072 | etot = -5.62847186960737 +33000 ekin = 6.67923227191035 | erot = 4.0912920741337 | epot = -16.398996215263 | etot = -5.62847186921897 +34000 ekin = 6.69756137216839 | erot = 4.08414768607668 | epot = -16.4101809271346 | etot = -5.62847186888957 +35000 ekin = 6.72589628312089 | erot = 4.07950228497952 | epot = -16.4338704366877 | etot = -5.62847186858733 +36000 ekin = 6.76908557113721 | erot = 4.07778615492113 | epot = -16.4753435944361 | etot = -5.6284718683778 +37000 ekin = 6.8309750621341 | erot = 4.07899014040668 | epot = -16.5384370708782 | etot = -5.62847186833746 +38000 ekin = 6.91354703253178 | erot = 4.08242106390421 | epot = -16.6244399649596 | etot = -5.6284718685236 +39000 ekin = 7.01626065739839 | erot = 4.0865217194279 | epot = -16.731254245777 | etot = -5.62847186895074 +40000 ekin = 7.13573792258335 | erot = 4.08884404540011 | epot = -16.8530538375758 | etot = -5.6284718695923 +41000 ekin = 7.26614194134519 | erot = 4.08627042537778 | epot = -16.9808842370343 | etot = -5.62847187031131 +42000 ekin = 7.40051154120592 | erot = 4.07546023443118 | epot = -17.1044436466276 | etot = -5.62847187099052 +43000 ekin = 7.53157437143693 | erot = 4.05344655359662 | epot = -17.2134927965848 | etot = -5.62847187155127 +44000 ekin = 7.65268317567647 | erot = 4.01819177227262 | epot = -17.2993468198233 | etot = -5.62847187187421 +45000 ekin = 7.7584534330689 | erot = 3.96898510895809 | epot = -17.3559104142065 | etot = -5.62847187217952 +46000 ekin = 7.84504377034641 | erot = 3.90454903064835 | epot = -17.3780646733317 | etot = -5.62847187233695 +47000 ekin = 7.9100239082063 | erot = 3.82478596555242 | epot = -17.3632817459107 | etot = -5.628471872152 +48000 ekin = 7.95195705456506 | erot = 3.73154439390053 | epot = -17.3119733204129 | etot = -5.62847187194729 +49000 ekin = 7.97001825706866 | erot = 3.62752007295095 | epot = -17.2260102016185 | etot = -5.62847187159891 +50000 ekin = 7.96375756700429 | erot = 3.51726958365157 | epot = -17.1094990215452 | etot = -5.62847187088935 +51000 ekin = 7.93280761300438 | erot = 3.40827188497884 | epot = -16.9695513688031 | etot = -5.62847187081985 +52000 ekin = 7.87656811744191 | erot = 3.30207418532579 | epot = -16.8071141735587 | etot = -5.62847187079096 +53000 ekin = 7.79531012541906 | erot = 3.19839984815453 | epot = -16.6221818441148 | etot = -5.62847187054118 +54000 ekin = 7.68952609570334 | erot = 3.09980185481856 | epot = -16.4177998208246 | etot = -5.62847187030271 +55000 ekin = 7.55966222141095 | erot = 3.00897426989566 | epot = -16.19710836145 | etot = -5.62847187014341 +56000 ekin = 7.40594124507999 | erot = 2.92802865182286 | epot = -15.9624417669773 | etot = -5.62847187007443 +57000 ekin = 7.22816598141989 | erot = 2.85836584281815 | epot = -15.715003694348 | etot = -5.62847187010995 +58000 ekin = 7.02573051397604 | erot = 2.80066522322055 | epot = -15.4548676074194 | etot = -5.62847187022284 +59000 ekin = 6.80455077165117 | erot = 2.75651944712048 | epot = -15.1895420860965 | etot = -5.62847186732484 +60000 ekin = 6.57760251691511 | erot = 2.72731501678749 | epot = -14.9333893991692 | etot = -5.6284718654666 +61000 ekin = 5.99884053190006 | erot = 2.6501026979171 | epot = -14.277415033115 | etot = -5.62847180329785 +62000 ekin = 5.82217958652235 | erot = 2.65058478195194 | epot = -14.1012361774607 | etot = -5.62847180898638 +63000 ekin = 6.00993174210252 | erot = 2.7114348346643 | epot = -14.3498384845184 | etot = -5.62847190775156 +64000 ekin = 5.85096985050371 | erot = 2.71173917624744 | epot = -14.1911809366074 | etot = -5.62847190985628 +65000 ekin = 5.67959801442737 | erot = 2.7073163013018 | epot = -14.0153862253963 | etot = -5.62847190966708 +66000 ekin = 5.49812382731708 | erot = 2.69646895132529 | epot = -13.823064688063 | etot = -5.62847190942062 +67000 ekin = 5.31011188753149 | erot = 2.67901331172427 | epot = -13.6175971082582 | etot = -5.6284719090024 +68000 ekin = 5.1196422958259 | erot = 2.65622197273443 | epot = -13.4043361770525 | etot = -5.62847190849221 +69000 ekin = 4.93067975207853 | erot = 2.63014135225736 | epot = -13.1892930124928 | etot = -5.62847190815687 +70000 ekin = 4.74697386617484 | erot = 2.60347312706348 | epot = -12.9789189008748 | etot = -5.62847190763644 +71000 ekin = 4.57222133259566 | erot = 2.57971589798972 | epot = -12.7804091377441 | etot = -5.62847190715871 +72000 ekin = 4.4095964850778 | erot = 2.56228295922532 | epot = -12.6003513510613 | etot = -5.62847190675817 +73000 ekin = 4.26170009573902 | erot = 2.5540607608015 | epot = -12.4442327629946 | etot = -5.62847190645407 +74000 ekin = 4.13052949790817 | erot = 2.55713155841204 | epot = -12.3161329625863 | etot = -5.62847190626611 +75000 ekin = 4.01588192828867 | erot = 2.56608801434087 | epot = -12.2104419139893 | etot = -5.62847197135973 +76000 ekin = 3.95904625854794 | erot = 2.44184942386032 | epot = -12.0293675901709 | etot = -5.62847190776262 +77000 ekin = 4.02755960266364 | erot = 2.46007159499085 | epot = -12.1161031098036 | etot = -5.62847191214915 +78000 ekin = 3.98785439943816 | erot = 2.49596945534639 | epot = -12.1122957670964 | etot = -5.62847191231181 +79000 ekin = 3.96575767721429 | erot = 2.5420084233549 | epot = -12.1362380131152 | etot = -5.62847191254604 +80000 ekin = 3.95961954869556 | erot = 2.59604589435634 | epot = -12.1841373558848 | etot = -5.6284719128329 +81000 ekin = 3.96734100032344 | erot = 2.65577062232391 | epot = -12.2515835357817 | etot = -5.6284719131343 +82000 ekin = 3.98651997822123 | erot = 2.71892569307124 | epot = -12.333917584723 | etot = -5.6284719134305 +83000 ekin = 4.01459300302745 | erot = 2.78352190390239 | epot = -12.4265868206359 | etot = -5.62847191370609 +84000 ekin = 4.04956210608553 | erot = 2.8479662966446 | epot = -12.5260003165344 | etot = -5.62847191380431 +85000 ekin = 4.09049341026869 | erot = 2.91104365381142 | epot = -12.630008978118 | etot = -5.62847191403787 +86000 ekin = 4.13484812560052 | erot = 2.9720116541913 | epot = -12.7353316940203 | etot = -5.6284719142285 +87000 ekin = 4.18003829184658 | erot = 3.03078479878327 | epot = -12.8392950049953 | etot = -5.6284719143655 +88000 ekin = 4.22360704724744 | erot = 3.08796574000362 | epot = -12.9400447017002 | etot = -5.62847191444915 +89000 ekin = 4.26326024607336 | erot = 3.14481288279522 | epot = -13.0365450433359 | etot = -5.62847191446734 +90000 ekin = 4.2958811179063 | erot = 3.20341713777048 | epot = -13.12777017033 | etot = -5.62847191465327 +91000 ekin = 4.31697784577826 | erot = 3.26736040230188 | epot = -13.2128101626457 | etot = -5.62847191456554 +92000 ekin = 4.32507837347591 | erot = 3.3393160194459 | epot = -13.2928663075901 | etot = -5.62847191466833 +93000 ekin = 4.31872212432208 | erot = 3.42036541916806 | epot = -13.3675594581779 | etot = -5.62847191468773 +94000 ekin = 4.29660005793304 | erot = 3.51205694754431 | epot = -13.437128920154 | etot = -5.62847191467669 +95000 ekin = 4.25789021838854 | erot = 3.6160647566687 | epot = -13.5024268896671 | etot = -5.62847191460983 +96000 ekin = 4.20253661926512 | erot = 3.73412422729691 | epot = -13.5651327610313 | etot = -5.62847191446931 +97000 ekin = 4.13146529060029 | erot = 3.86803037439328 | epot = -13.6279675793419 | etot = -5.62847191434832 +98000 ekin = 4.04669071975368 | erot = 4.01885670334762 | epot = -13.6940193371953 | etot = -5.628471914094 +99000 ekin = 3.95128630061913 | erot = 4.18772840013497 | epot = -13.7674866145626 | etot = -5.62847191380852 +100000 ekin = 3.84921784883078 | erot = 4.37558821791315 | epot = -13.8532779802875 | etot = -5.62847191354357 +101000 ekin = 3.74501223923306 | erot = 4.58258429231825 | epot = -13.9560684449147 | etot = -5.62847191336337 +102000 ekin = 3.64330024870574 | erot = 4.80764134110157 | epot = -14.0794135031375 | etot = -5.62847191333017 +103000 ekin = 3.54831662006275 | erot = 5.04811575607591 | epot = -14.2249042896176 | etot = -5.62847191347892 +104000 ekin = 3.46349772064929 | erot = 5.29960820358541 | epot = -14.3915778382038 | etot = -5.62847191396914 +105000 ekin = 3.39136254536257 | erot = 5.55507704360081 | epot = -14.5749115034252 | etot = -5.62847191446186 +106000 ekin = 3.33356403744393 | erot = 5.80718759325027 | epot = -14.7692235454841 | etot = -5.62847191478991 +107000 ekin = 3.29209861353684 | erot = 6.04906687386845 | epot = -14.9696374027456 | etot = -5.62847191534027 +108000 ekin = 3.26748487341094 | erot = 6.27418243659807 | epot = -15.1701392258631 | etot = -5.62847191585406 +109000 ekin = 3.25930506886592 | erot = 6.47585417244427 | epot = -15.3636311580693 | etot = -5.6284719167591 +110000 ekin = 3.26568272829091 | erot = 6.64602097208043 | epot = -15.5401756176987 | etot = -5.62847191732734 +111000 ekin = 3.28520059172616 | erot = 6.77857539600461 | epot = -15.692247905527 | etot = -5.62847191779627 +112000 ekin = 3.31659315707435 | erot = 6.86862760564104 | epot = -15.8136926809253 | etot = -5.62847191820991 +113000 ekin = 3.35860144230934 | erot = 6.91335224014982 | epot = -15.9004256006578 | etot = -5.62847191819866 +114000 ekin = 3.4107346812468 | erot = 6.91406610981361 | epot = -15.9532727088344 | etot = -5.62847191777402 +115000 ekin = 3.47381531534278 | erot = 6.87643065686551 | epot = -15.9787178894079 | etot = -5.62847191719963 +116000 ekin = 3.5488643755877 | erot = 6.80711139529257 | epot = -15.9844476879583 | etot = -5.62847191707805 +117000 ekin = 3.63467409204942 | erot = 6.71320827683716 | epot = -15.9763542854633 | etot = -5.62847191657669 +118000 ekin = 3.72815555523548 | erot = 6.60276001485684 | epot = -15.9593874864267 | etot = -5.62847191633434 +119000 ekin = 3.82420980363903 | erot = 6.48288858478368 | epot = -15.9355703049693 | etot = -5.62847191654655 +120000 ekin = 3.91797748357197 | erot = 6.35662792089921 | epot = -15.9030773212278 | etot = -5.62847191675661 +121000 ekin = 4.00591742044011 | erot = 6.22468993027114 | epot = -15.8590792676427 | etot = -5.62847191693149 +122000 ekin = 4.08550270322343 | erot = 6.08676575288908 | epot = -15.8007403736367 | etot = -5.6284719175242 +123000 ekin = 4.15433540908351 | erot = 5.94071572290345 | epot = -15.7235230494641 | etot = -5.62847191747713 +124000 ekin = 4.21272085203578 | erot = 5.78590733869425 | epot = -15.6271001078547 | etot = -5.62847191712464 +125000 ekin = 4.26325970413163 | erot = 5.62467373686552 | epot = -15.5164053575229 | etot = -5.62847191652571 +126000 ekin = 4.30880597980491 | erot = 5.46113290467086 | epot = -15.3984108007446 | etot = -5.62847191626881 +127000 ekin = 4.35136313111015 | erot = 5.29960307371326 | epot = -15.2794381205808 | etot = -5.62847191575739 +128000 ekin = 4.39391383900498 | erot = 5.14386269106637 | epot = -15.1662484454469 | etot = -5.62847191537554 +129000 ekin = 4.43858036063657 | erot = 4.99693296064704 | epot = -15.0639852363962 | etot = -5.62847191511261 +130000 ekin = 4.48619887382542 | erot = 4.86092637377907 | epot = -14.9755971627245 | etot = -5.62847191512001 +131000 ekin = 4.53629967746126 | erot = 4.73552279955485 | epot = -14.9002943921704 | etot = -5.62847191515428 +132000 ekin = 4.58794392436778 | erot = 4.62012473201905 | epot = -14.8365405715613 | etot = -5.62847191517448 +133000 ekin = 4.63977927970892 | erot = 4.51475331813984 | epot = -14.7830045130169 | etot = -5.62847191516817 +134000 ekin = 4.69096227444668 | erot = 4.4193657152014 | epot = -14.7387999047827 | etot = -5.62847191513464 +135000 ekin = 4.74083332632091 | erot = 4.33399770983663 | epot = -14.7033029512382 | etot = -5.62847191508071 +136000 ekin = 4.78901374177424 | erot = 4.25873574864832 | epot = -14.6762214054337 | etot = -5.62847191501112 +137000 ekin = 4.83519033966293 | erot = 4.19345584709321 | epot = -14.6571181018643 | etot = -5.62847191510819 +138000 ekin = 4.87857190019268 | erot = 4.13759960010504 | epot = -14.6446434153652 | etot = -5.62847191506751 +139000 ekin = 4.91933904268643 | erot = 4.0904184140816 | epot = -14.6382293717809 | etot = -5.62847191501289 +140000 ekin = 4.95802132610714 | erot = 4.05108530565775 | epot = -14.6375785467331 | etot = -5.62847191496819 +141000 ekin = 4.99519923255345 | erot = 4.01864210163631 | epot = -14.6423132491265 | etot = -5.62847191493678 +142000 ekin = 5.0313403186538 | erot = 3.99210960072455 | epot = -14.6519218343063 | etot = -5.62847191492795 +143000 ekin = 5.06663282814597 | erot = 3.9705610087224 | epot = -14.6656657518144 | etot = -5.62847191494604 +144000 ekin = 5.10088003253958 | erot = 3.95318385936644 | epot = -14.6825358068961 | etot = -5.62847191499011 +145000 ekin = 5.13347728619398 | erot = 3.93933318432649 | epot = -14.7012823855749 | etot = -5.62847191505442 +146000 ekin = 5.16346418937014 | erot = 3.92856945833569 | epot = -14.7205055628362 | etot = -5.62847191513039 +147000 ekin = 5.18962884502088 | erot = 3.92067778970105 | epot = -14.738778549931 | etot = -5.62847191520907 +148000 ekin = 5.21063630105009 | erot = 3.91566839447787 | epot = -14.75477661081 | etot = -5.62847191528207 +149000 ekin = 5.22515818277277 | erot = 3.91376203384946 | epot = -14.7673921319647 | etot = -5.62847191534252 +150000 ekin = 5.23199081771404 | erot = 3.91536756918864 | epot = -14.7758303022868 | etot = -5.62847191538416 +151000 ekin = 5.23025857434856 | erot = 3.92102977399562 | epot = -14.7797602637291 | etot = -5.62847191538493 +152000 ekin = 5.21970456277593 | erot = 3.93136599417318 | epot = -14.7795424723186 | etot = -5.6284719153695 +153000 ekin = 5.20020715643906 | erot = 3.94729684643019 | epot = -14.775975918157 | etot = -5.62847191528778 +154000 ekin = 5.17219962280864 | erot = 3.96989664945436 | epot = -14.7705681875096 | etot = -5.62847191524665 +155000 ekin = 5.13597939415166 | erot = 4.00025654377908 | epot = -14.7647078530825 | etot = -5.6284719151518 +156000 ekin = 5.09227456538766 | erot = 4.03969792967894 | epot = -14.7604444100925 | etot = -5.62847191502591 +157000 ekin = 5.04214374655778 | erot = 4.08965648366409 | epot = -14.7602721451215 | etot = -5.62847191489967 +158000 ekin = 4.98664076893679 | erot = 4.15175637520665 | epot = -14.7668690589135 | etot = -5.62847191477004 +159000 ekin = 4.92656708226332 | erot = 4.2269378597674 | epot = -14.7819768568011 | etot = -5.62847191477039 +160000 ekin = 4.86235166664946 | erot = 4.31524574981795 | epot = -14.8060693313525 | etot = -5.62847191488512 +161000 ekin = 4.79340744408374 | erot = 4.41634192155731 | epot = -14.8382212806372 | etot = -5.6284719149962 +162000 ekin = 4.71931679137153 | erot = 4.52911647420334 | epot = -14.8769051807423 | etot = -5.62847191516742 +163000 ekin = 4.63965178837876 | erot = 4.65170333188752 | epot = -14.9198270356111 | etot = -5.62847191534485 +164000 ekin = 4.55406399624281 | erot = 4.78166301740355 | epot = -14.964198929296 | etot = -5.62847191564965 +165000 ekin = 4.46213996067409 | erot = 4.9153027215891 | epot = -15.0059145982043 | etot = -5.62847191594116 +166000 ekin = 4.36388109534828 | erot = 5.04805357548597 | epot = -15.0404065870403 | etot = -5.62847191620602 +167000 ekin = 4.25995046842402 | erot = 5.1751106852227 | epot = -15.0635330700691 | etot = -5.62847191642234 +168000 ekin = 4.15154354282101 | erot = 5.29182746831917 | epot = -15.0718429277119 | etot = -5.62847191657168 +169000 ekin = 4.04026084727475 | erot = 5.39411747728107 | epot = -15.06285024121 | etot = -5.62847191665415 +170000 ekin = 3.92797723838337 | erot = 5.47890367159931 | epot = -15.0353528265942 | etot = -5.62847191661149 +171000 ekin = 3.81680551395843 | erot = 5.54460219961171 | epot = -14.9898796300195 | etot = -5.62847191644934 +172000 ekin = 3.70912194360914 | erot = 5.5911987727273 | epot = -14.9287926324956 | etot = -5.62847191615919 +173000 ekin = 3.60767008610031 | erot = 5.62020496676059 | epot = -14.8563469686169 | etot = -5.62847191575601 +174000 ekin = 3.5159312314275 | erot = 5.63484613588141 | epot = -14.7792492818567 | etot = -5.62847191454778 +175000 ekin = 3.43946966413942 | erot = 5.64148825119161 | epot = -14.7094298295824 | etot = -5.6284719142514 +176000 ekin = 3.3814996434009 | erot = 5.6430458497967 | epot = -14.6530174072231 | etot = -5.62847191402549 +177000 ekin = 3.34426304280398 | erot = 5.64075589500609 | epot = -14.6134908517401 | etot = -5.62847191393005 +178000 ekin = 3.32907821318191 | erot = 5.63429171925387 | epot = -14.5918418466214 | etot = -5.62847191418561 +179000 ekin = 3.33553286829402 | erot = 5.62088708741546 | epot = -14.5848918700479 | etot = -5.62847191433839 +180000 ekin = 3.36333384277286 | erot = 5.59827011329217 | epot = -14.590075870683 | etot = -5.62847191461792 +181000 ekin = 3.41118322744715 | erot = 5.56369949232851 | epot = -14.6033546347479 | etot = -5.6284719149722 +182000 ekin = 3.4766665781393 | erot = 5.5144290911937 | epot = -14.6195675846746 | etot = -5.62847191534156 +183000 ekin = 3.55646627297111 | erot = 5.44847615754721 | epot = -14.6334143461245 | etot = -5.62847191560621 +184000 ekin = 3.64671110623877 | erot = 5.36528131962461 | epot = -14.6404643416891 | etot = -5.62847191582572 +185000 ekin = 3.74294243854212 | erot = 5.26596644090073 | epot = -14.6373807953562 | etot = -5.62847191591336 +186000 ekin = 3.84064021177378 | erot = 5.15359326678875 | epot = -14.6227053944187 | etot = -5.62847191585613 +187000 ekin = 3.93563840594967 | erot = 5.03296537332375 | epot = -14.5970756949468 | etot = -5.62847191567334 +188000 ekin = 4.02444308409251 | erot = 4.91004205202546 | epot = -14.5629570515389 | etot = -5.6284719154209 +189000 ekin = 4.10437481570263 | erot = 4.79101157925906 | epot = -14.5238583101438 | etot = -5.6284719151821 +190000 ekin = 4.17348832619947 | erot = 4.68117061832993 | epot = -14.4831308595823 | etot = -5.62847191505295 +191000 ekin = 4.23028845394399 | erot = 4.5838619279875 | epot = -14.4426222970214 | etot = -5.6284719150899 +192000 ekin = 4.27358054060613 | erot = 4.49984530057472 | epot = -14.4018977564781 | etot = -5.62847191529729 +193000 ekin = 4.2459291199389 | erot = 4.46741799187519 | epot = -14.3418190226901 | etot = -5.628471910876 +194000 ekin = 4.19994174150929 | erot = 4.47173701960579 | epot = -14.300150679366 | etot = -5.62847191825091 +195000 ekin = 4.19981139522189 | erot = 4.40365513590272 | epot = -14.2319384423478 | etot = -5.62847191122323 +196000 ekin = 4.18831859749958 | erot = 4.32821378408475 | epot = -14.1450042928938 | etot = -5.6284719113095 +197000 ekin = 4.16445522600504 | erot = 4.24686919663307 | epot = -14.0397963337814 | etot = -5.62847191114325 +198000 ekin = 4.13074920372969 | erot = 4.15919636754505 | epot = -13.9184174820225 | etot = -5.62847191074777 +199000 ekin = 4.09062074736202 | erot = 4.06700829109767 | epot = -13.7861009486898 | etot = -5.62847191023014 +200000 ekin = 4.0479233868723 | erot = 3.97356549445286 | epot = -13.6499607909688 | etot = -5.62847190964361 +201000 ekin = 4.00668244919801 | erot = 3.88277215508923 | epot = -13.5179265133891 | etot = -5.62847190910191 +202000 ekin = 3.97063392471746 | erot = 3.79828207702036 | epot = -13.3973879104091 | etot = -5.62847190867124 +203000 ekin = 3.94283665189392 | erot = 3.72290259923711 | epot = -13.2942111595166 | etot = -5.62847190838553 +204000 ekin = 3.92540743372156 | erot = 3.6583521626231 | epot = -13.2122315045945 | etot = -5.62847190824983 +205000 ekin = 3.91946432177292 | erot = 3.60562062220845 | epot = -13.1535568521697 | etot = -5.62847190818838 +206000 ekin = 3.92515912499406 | erot = 3.565100627265 | epot = -13.1187316605133 | etot = -5.62847190825423 +207000 ekin = 3.94166066189543 | erot = 3.53643554884992 | epot = -13.1065681191262 | etot = -5.62847190838084 +208000 ekin = 3.9674190465959 | erot = 3.5190928531888 | epot = -13.1149838083199 | etot = -5.6284719085352 +209000 ekin = 3.99456273872588 | erot = 3.50083315850279 | epot = -13.1238678065881 | etot = -5.6284719093594 +210000 ekin = 4.04796401860247 | erot = 3.49168954890823 | epot = -13.1681254815363 | etot = -5.62847191402562 +211000 ekin = 4.09773342715881 | erot = 3.4930481201282 | epot = -13.2192534546321 | etot = -5.62847190734506 +212000 ekin = 4.14205596974231 | erot = 3.50221111647777 | epot = -13.2727389936859 | etot = -5.62847190746587 +213000 ekin = 4.18461227969094 | erot = 3.51992604962354 | epot = -13.3330102373203 | etot = -5.62847190800585 +214000 ekin = 4.22291801220844 | erot = 3.54318058637904 | epot = -13.3945705067363 | etot = -5.62847190814881 +215000 ekin = 4.25639069943864 | erot = 3.57018634832895 | epot = -13.4550489560033 | etot = -5.62847190823574 +216000 ekin = 4.28517056130573 | erot = 3.59920416165346 | epot = -13.512846631277 | etot = -5.6284719083178 +217000 ekin = 4.30951457891135 | erot = 3.62862634730542 | epot = -13.566612834605 | etot = -5.6284719083882 +218000 ekin = 4.33022749097351 | erot = 3.65639118247609 | epot = -13.6150905819282 | etot = -5.62847190847864 +219000 ekin = 4.34822739188558 | erot = 3.68015661121787 | epot = -13.6568559116862 | etot = -5.62847190858279 +220000 ekin = 4.36437280258139 | erot = 3.69755509928789 | epot = -13.6903998105143 | etot = -5.62847190864505 +221000 ekin = 4.37954317243215 | erot = 3.70660976824613 | epot = -13.71462484937 | etot = -5.62847190869167 +222000 ekin = 4.39451292716877 | erot = 3.70596363375719 | epot = -13.7289484695945 | etot = -5.62847190866858 +223000 ekin = 4.41008213188775 | erot = 3.69513355487823 | epot = -13.7336875953398 | etot = -5.62847190857384 +224000 ekin = 4.42678943726018 | erot = 3.67466536393939 | epot = -13.7299267097394 | etot = -5.62847190853985 +225000 ekin = 4.44460701700748 | erot = 3.64600909388419 | epot = -13.7190880192608 | etot = -5.6284719083691 +226000 ekin = 4.47380092382151 | erot = 3.58830814098213 | epot = -13.6905809780337 | etot = -5.62847191323009 +227000 ekin = 4.56056009803568 | erot = 3.47269306832245 | epot = -13.6617250773562 | etot = -5.62847191099804 +228000 ekin = 4.61083327530785 | erot = 3.40803816011397 | epot = -13.6473433475456 | etot = -5.62847191212377 +229000 ekin = 4.63150013167703 | erot = 3.3589814900088 | epot = -13.6189535337029 | etot = -5.62847191201702 +230000 ekin = 4.65431068143757 | erot = 3.31343017818592 | epot = -13.5962127716247 | etot = -5.62847191200126 +231000 ekin = 4.67934821404584 | erot = 3.27332737527277 | epot = -13.5811475014845 | etot = -5.62847191216592 +232000 ekin = 4.70592354946075 | erot = 3.23944506667659 | epot = -13.5738405284593 | etot = -5.62847191232194 +233000 ekin = 4.73271416122328 | erot = 3.21144788525921 | epot = -13.5726339590417 | etot = -5.62847191255916 +234000 ekin = 4.75943444984861 | erot = 3.19078729233698 | epot = -13.5786936545775 | etot = -5.62847191239187 +235000 ekin = 4.78642241817936 | erot = 3.18021193976881 | epot = -13.5951062703943 | etot = -5.62847191244611 +236000 ekin = 4.81315037988097 | erot = 3.18017325334987 | epot = -13.6217955456973 | etot = -5.62847191246644 +237000 ekin = 4.83923297185456 | erot = 3.19145400453496 | epot = -13.6591588888804 | etot = -5.62847191249087 +238000 ekin = 4.86487585931723 | erot = 3.21481908800387 | epot = -13.7081668597346 | etot = -5.62847191241352 +239000 ekin = 4.89063931714873 | erot = 3.25114955282084 | epot = -13.7702607826831 | etot = -5.62847191271357 +240000 ekin = 4.91656145052489 | erot = 3.29901781218922 | epot = -13.8440511754907 | etot = -5.62847191277661 +241000 ekin = 4.94245255089304 | erot = 3.35699698381595 | epot = -13.9279214477117 | etot = -5.62847191300268 +242000 ekin = 4.96767380346102 | erot = 3.42365009425998 | epot = -14.019795810921 | etot = -5.62847191319999 +243000 ekin = 5.00573446225042 | erot = 3.47030260469304 | epot = -14.1045089792028 | etot = -5.62847191225932 +244000 ekin = 5.06987350321221 | erot = 3.50985787352176 | epot = -14.208203293301 | etot = -5.628471916567 +245000 ekin = 5.08405115957638 | erot = 3.57323736718633 | epot = -14.2857604930711 | etot = -5.62847196630839 +246000 ekin = 5.13867281568869 | erot = 3.5302241078675 | epot = -14.2973688418951 | etot = -5.6284719183389 +247000 ekin = 5.24446071734841 | erot = 3.63707192639613 | epot = -14.5100045566459 | etot = -5.62847191290139 +248000 ekin = 5.23528120841762 | erot = 3.74023330973914 | epot = -14.6039864311642 | etot = -5.62847191300749 +249000 ekin = 5.21260078435197 | erot = 3.83729795660079 | epot = -14.6783706538237 | etot = -5.62847191287092 +250000 ekin = 5.17839081250343 | erot = 3.92749000333695 | epot = -14.734352728446 | etot = -5.62847191260562 +251000 ekin = 5.13586036334 | erot = 4.01108345357516 | epot = -14.7754157290646 | etot = -5.62847191214949 +252000 ekin = 5.08918292106492 | erot = 4.09018694184386 | epot = -14.8078417745577 | etot = -5.62847191164893 +253000 ekin = 5.04264218495468 | erot = 4.1675905821178 | epot = -14.8387046782793 | etot = -5.62847191120685 +254000 ekin = 4.99116344078993 | erot = 4.24248912287765 | epot = -14.8621245493497 | etot = -5.6284719856821 +255000 ekin = 4.72637462799972 | erot = 4.2440783766396 | epot = -14.5989249326045 | etot = -5.62847192796514 +256000 ekin = 4.59834109997907 | erot = 4.36369782209805 | epot = -14.5905108364843 | etot = -5.62847191440722 +257000 ekin = 4.77089539876803 | erot = 4.60066315314853 | epot = -15.0000305289764 | etot = -5.62847197705987 +258000 ekin = 4.85704242990004 | erot = 4.66807324376142 | epot = -15.1535875814137 | etot = -5.62847190775219 +259000 ekin = 4.89901811472525 | erot = 4.72718635920727 | epot = -15.2546763808553 | etot = -5.62847190692281 +260000 ekin = 4.94107094739554 | erot = 4.79406863685558 | epot = -15.3636114914093 | etot = -5.62847190715818 +261000 ekin = 4.98242309075096 | erot = 4.86508628580875 | epot = -15.475981284619 | etot = -5.62847190805929 +262000 ekin = 5.01659840998684 | erot = 4.93871137847543 | epot = -15.5837816973622 | etot = -5.62847190889994 +263000 ekin = 5.03982661194632 | erot = 5.00983839411552 | epot = -15.6781369155684 | etot = -5.62847190950657 +264000 ekin = 5.04732696349983 | erot = 5.07389667598511 | epot = -15.7496955495903 | etot = -5.62847191010532 +265000 ekin = 5.03448807085202 | erot = 5.12688367712944 | epot = -15.7898436586188 | etot = -5.62847191063736 +266000 ekin = 4.99773438959737 | erot = 5.16480683531488 | epot = -15.7910131359606 | etot = -5.62847191104833 +267000 ekin = 4.93508497406381 | erot = 5.18388050750012 | epot = -15.7474373928657 | etot = -5.62847191130179 +268000 ekin = 4.84654531471015 | erot = 5.18063468558789 | epot = -15.6556519116809 | etot = -5.62847191138284 +269000 ekin = 4.73423214274795 | erot = 5.15198859731792 | epot = -15.514692651355 | etot = -5.62847191128916 +270000 ekin = 4.60224202248674 | erot = 5.095406888169 | epot = -15.3261208188928 | etot = -5.628471908237 +271000 ekin = 4.45636876655062 | erot = 5.00923317388204 | epot = -15.0940738481985 | etot = -5.6284719077658 +272000 ekin = 4.30375505735574 | erot = 4.89315778304253 | epot = -14.825384747494 | etot = -5.62847190709572 +273000 ekin = 4.15244061479995 | erot = 4.7486264812337 | epot = -14.529539002294 | etot = -5.62847190626033 +274000 ekin = 4.01137482334502 | erot = 4.57896672456475 | epot = -14.2188134532227 | etot = -5.62847190531291 +275000 ekin = 3.87388872892673 | erot = 4.38950805795187 | epot = -13.8918687169909 | etot = -5.62847193011234 +276000 ekin = 3.70828148350286 | erot = 4.1897556795013 | epot = -13.526509065468 | etot = -5.62847190246379 +277000 ekin = 3.74025187940178 | erot = 3.98894405210606 | epot = -13.3576678645654 | etot = -5.62847193305752 +278000 ekin = 3.74221760775414 | erot = 3.77038543692028 | epot = -13.1410749479143 | etot = -5.62847190323988 +279000 ekin = 3.75220115766714 | erot = 3.5579033181485 | epot = -12.9385763794564 | etot = -5.62847190364072 +280000 ekin = 3.77561814014481 | erot = 3.35781654492748 | epot = -12.7619065883798 | etot = -5.62847190330748 +281000 ekin = 3.81272927484688 | erot = 3.17409695196514 | epot = -12.6152981298176 | etot = -5.62847190300556 +282000 ekin = 3.86501988036681 | erot = 3.00952640155211 | epot = -12.5030181842056 | etot = -5.62847190228673 +283000 ekin = 3.93628900406797 | erot = 2.86613168182098 | epot = -12.4308925881245 | etot = -5.62847190223551 +284000 ekin = 4.02702703050139 | erot = 2.74480306500245 | epot = -12.4003019979001 | etot = -5.62847190239626 +285000 ekin = 4.14139706639814 | erot = 2.64599110157964 | epot = -12.4158600691639 | etot = -5.62847190118617 +286000 ekin = 4.28525774918039 | erot = 2.56950762489246 | epot = -12.4832372763193 | etot = -5.62847190224644 +287000 ekin = 4.44987555795468 | erot = 2.51493810068274 | epot = -12.5932855609546 | etot = -5.62847190231714 +288000 ekin = 4.63520922264775 | erot = 2.48100112555536 | epot = -12.7446822515452 | etot = -5.62847190334212 +289000 ekin = 4.83125797005639 | erot = 2.4652724153943 | epot = -12.9250022896853 | etot = -5.6284719042346 +290000 ekin = 5.02763799219575 | erot = 2.46542435681702 | epot = -13.121534254098 | etot = -5.62847190508519 +291000 ekin = 5.21465468575977 | erot = 2.47913524144374 | epot = -13.3222618329671 | etot = -5.62847190576361 +292000 ekin = 5.38472348790369 | erot = 2.50416430328839 | epot = -13.51735969743 | etot = -5.62847190623788 +293000 ekin = 5.53302487063098 | erot = 2.53823701976119 | epot = -13.6997337969533 | etot = -5.62847190656113 +294000 ekin = 5.6571870189969 | erot = 2.57877496352786 | epot = -13.8644338893351 | etot = -5.62847190681034 +295000 ekin = 5.75652780496881 | erot = 2.62269919783882 | epot = -14.0076989098361 | etot = -5.62847190702852 +296000 ekin = 5.83139499491733 | erot = 2.66652171228797 | epot = -14.1263886144125 | etot = -5.62847190720725 +297000 ekin = 5.88282356332479 | erot = 2.70675614329949 | epot = -14.2180516139342 | etot = -5.62847190730991 +298000 ekin = 5.91239748765516 | erot = 2.74048494300649 | epot = -14.2813543379702 | etot = -5.62847190730851 +299000 ekin = 5.92208198046778 | erot = 2.76585299301995 | epot = -14.3164068806927 | etot = -5.62847190720493 +300000 ekin = 5.91390942019086 | erot = 2.78233336188545 | epot = -14.3247146891011 | etot = -5.62847190702474 +301000 ekin = 5.8896213351156 | erot = 2.79074353675879 | epot = -14.3088367786682 | etot = -5.62847190679381 +302000 ekin = 5.85048781421211 | erot = 2.79307875791709 | epot = -14.2720384786514 | etot = -5.62847190652216 +303000 ekin = 5.79743517877222 | erot = 2.79223225552598 | epot = -14.2181393405074 | etot = -5.62847190620923 +304000 ekin = 5.73124340760709 | erot = 2.79262915089303 | epot = -14.1523444641631 | etot = -5.62847190566301 +305000 ekin = 5.65258268469921 | erot = 2.79940899091154 | epot = -14.0804635809916 | etot = -5.62847190538089 +306000 ekin = 5.56254653523101 | erot = 2.81503734235134 | epot = -14.00605578274 | etot = -5.62847190515766 +307000 ekin = 5.46251129680718 | erot = 2.84075892386014 | epot = -13.9317421257007 | etot = -5.62847190503342 +308000 ekin = 5.35391293499786 | erot = 2.87633235163981 | epot = -13.8587171916693 | etot = -5.62847190503159 +309000 ekin = 5.23805007411507 | erot = 2.91996940722959 | epot = -13.7864913863796 | etot = -5.62847190503497 +310000 ekin = 5.11613875822329 | erot = 2.96880482959567 | epot = -13.7134154931044 | etot = -5.62847190528541 +311000 ekin = 4.98925852659202 | erot = 3.01839769775167 | epot = -13.6361281298108 | etot = -5.6284719054671 +312000 ekin = 4.85867326622198 | erot = 3.06421411592835 | epot = -13.5513592877717 | etot = -5.62847190562134 +313000 ekin = 4.7258511266738 | erot = 3.10236590329277 | epot = -13.4566889356297 | etot = -5.62847190566309 +314000 ekin = 4.59293421046375 | erot = 3.13002199528385 | epot = -13.3514281113037 | etot = -5.62847190555615 +315000 ekin = 4.46270669971795 | erot = 3.14588950386969 | epot = -13.2370681089047 | etot = -5.62847190531703 +316000 ekin = 4.33845457034513 | erot = 3.15016989317662 | epot = -13.1170963685062 | etot = -5.62847190498448 +317000 ekin = 4.22370149067671 | erot = 3.14429402986777 | epot = -12.9964674251507 | etot = -5.62847190460621 +318000 ekin = 4.12188681801252 | erot = 3.13056754977849 | epot = -12.8809262720161 | etot = -5.62847190422512 +319000 ekin = 4.03607214172537 | erot = 3.1118418278697 | epot = -12.7763858734651 | etot = -5.62847190387006 +320000 ekin = 3.96873641009652 | erot = 3.0912804861179 | epot = -12.6884887997666 | etot = -5.62847190355219 +321000 ekin = 3.9216779737034 | erot = 3.07226107994149 | epot = -12.622410956915 | etot = -5.62847190327009 +322000 ekin = 3.8960097142375 | erot = 3.05833648374731 | epot = -12.582818101012 | etot = -5.62847190302718 +323000 ekin = 3.89216326553317 | erot = 3.05323078720618 | epot = -12.5738659555752 | etot = -5.62847190283586 +324000 ekin = 3.90971752722326 | erot = 3.06065920137963 | epot = -12.5988486316017 | etot = -5.62847190299881 +325000 ekin = 3.944741977687 | erot = 3.08325557843212 | epot = -12.6564694593672 | etot = -5.62847190324807 +326000 ekin = 3.99225791212997 | erot = 3.12131666196629 | epot = -12.7420464778673 | etot = -5.62847190377102 +327000 ekin = 4.04715751819777 | erot = 3.17277573874003 | epot = -12.8484051615109 | etot = -5.62847190457309 +328000 ekin = 4.10306827950154 | erot = 3.23289809101951 | epot = -12.9644382761215 | etot = -5.62847190560047 +329000 ekin = 4.15294077797066 | erot = 3.2946025468715 | epot = -13.0760152315157 | etot = -5.62847190667354 +330000 ekin = 4.19046086378072 | erot = 3.34957314359328 | epot = -13.1685059148756 | etot = -5.62847190750161 +331000 ekin = 4.21187936703765 | erot = 3.38989153266504 | epot = -13.2302428076701 | etot = -5.62847190796743 +332000 ekin = 4.21589857652274 | erot = 3.41075094374518 | epot = -13.2551214281224 | etot = -5.62847190785444 +333000 ekin = 4.20485265998593 | erot = 3.41174399824388 | epot = -13.2450685654239 | etot = -5.62847190719411 +334000 ekin = 4.18435368274547 | erot = 3.39692225043726 | epot = -13.2097478393409 | etot = -5.62847190615821 +335000 ekin = 4.16205455859871 | erot = 3.3736762359357 | epot = -13.1642026995211 | etot = -5.62847190498668 +336000 ekin = 4.14609491419077 | erot = 3.35093309665757 | epot = -13.1254999147522 | etot = -5.62847190390387 +337000 ekin = 4.14364358929869 | erot = 3.33736964605254 | epot = -13.1094851384224 | etot = -5.62847190307115 +338000 ekin = 4.15982493121681 | erot = 3.33968220642343 | epot = -13.1279790403704 | etot = -5.62847190273015 +339000 ekin = 4.19714166714534 | erot = 3.36120406394183 | epot = -13.1868176336935 | etot = -5.6284719026063 +340000 ekin = 4.25518474379736 | erot = 3.4039445653422 | epot = -13.2876012119385 | etot = -5.62847190279896 +341000 ekin = 4.33079125358751 | erot = 3.46797257818016 | epot = -13.4272357350061 | etot = -5.62847190323847 +342000 ekin = 4.41854745257054 | erot = 3.55173943759712 | epot = -13.5987587940142 | etot = -5.62847190384653 +343000 ekin = 4.51153864836739 | erot = 3.65250494550532 | epot = -13.7925154984198 | etot = -5.62847190454714 +344000 ekin = 4.60219231316128 | erot = 3.76671918647902 | epot = -13.9973834048951 | etot = -5.62847190525479 +345000 ekin = 4.68312343518297 | erot = 3.89042211424549 | epot = -14.202017455332 | etot = -5.6284719059035 +346000 ekin = 4.74786790538276 | erot = 4.01955036383839 | epot = -14.3958901756632 | etot = -5.6284719064421 +347000 ekin = 4.79150376884927 | erot = 4.15019529884136 | epot = -14.5701709744857 | etot = -5.62847190679505 +348000 ekin = 4.81117855584513 | erot = 4.27877359764246 | epot = -14.7184240605368 | etot = -5.62847190704922 +349000 ekin = 4.80564918858542 | erot = 4.40205662692117 | epot = -14.8361777226744 | etot = -5.62847190716779 +350000 ekin = 4.77545945328558 | erot = 4.51714564005014 | epot = -14.9210770005288 | etot = -5.62847190719305 +351000 ekin = 4.72262273321771 | erot = 4.62116010888051 | epot = -14.9722547493024 | etot = -5.62847190720414 +352000 ekin = 4.65007958813981 | erot = 4.71078593020459 | epot = -14.9893374256243 | etot = -5.62847190727988 +353000 ekin = 4.56109157465225 | erot = 4.78180335583209 | epot = -14.9713668379471 | etot = -5.62847190746274 +354000 ekin = 4.4587615124644 | erot = 4.82895979646479 | epot = -14.9161932166522 | etot = -5.62847190772303 +355000 ekin = 4.34584612945451 | erot = 4.84663553107757 | epot = -14.8209535684567 | etot = -5.62847190792459 +356000 ekin = 4.22495470320938 | erot = 4.83038190907635 | epot = -14.6838085201751 | etot = -5.62847190788934 +357000 ekin = 4.09903296594824 | erot = 4.77873075092475 | epot = -14.5062356243553 | etot = -5.6284719074823 +358000 ekin = 3.97178667556097 | erot = 4.69444561048368 | epot = -14.2947041927538 | etot = -5.62847190670913 +359000 ekin = 3.84767298929633 | erot = 4.58431182212489 | epot = -14.0604567171737 | etot = -5.62847190575248 +360000 ekin = 3.73136439808897 | erot = 4.45746613156729 | epot = -13.8173024344143 | etot = -5.62847190475803 +361000 ekin = 3.62758093165782 | erot = 4.32379064504613 | epot = -13.5798434807354 | etot = -5.62847190403148 +362000 ekin = 3.54294892307022 | erot = 4.1935809711395 | epot = -13.365001797887 | etot = -5.62847190367726 +363000 ekin = 3.47837311691809 | erot = 4.07207692081944 | epot = -13.1789219412948 | etot = -5.62847190355725 +364000 ekin = 3.43225009806582 | erot = 3.96193194141563 | epot = -13.0226539430685 | etot = -5.62847190358705 +365000 ekin = 3.40198388464006 | erot = 3.86460642705282 | epot = -12.8950622153777 | etot = -5.62847190368484 +366000 ekin = 3.38451833852889 | erot = 3.78104622244719 | epot = -12.7940364647571 | etot = -5.62847190378102 +367000 ekin = 3.37682483158764 | erot = 3.71218000857488 | epot = -12.7174767440037 | etot = -5.62847190384119 +368000 ekin = 3.37625204139108 | erot = 3.65912147822927 | epot = -12.6638454234731 | etot = -5.62847190385279 +369000 ekin = 3.38074636727291 | erot = 3.62312680344584 | epot = -12.6323450745438 | etot = -5.62847190382506 +370000 ekin = 3.38894636699166 | erot = 3.6053885663718 | epot = -12.622806837183 | etot = -5.62847190381957 +371000 ekin = 3.40011634060361 | erot = 3.60672333638014 | epot = -12.6353115807303 | etot = -5.62847190374657 +372000 ekin = 3.41430323563177 | erot = 3.627489202239 | epot = -12.6702643415689 | etot = -5.62847190369811 +373000 ekin = 3.43217624795848 | erot = 3.66740997408432 | epot = -12.7280581255856 | etot = -5.62847190354281 +374000 ekin = 3.45538314686338 | erot = 3.72532070766139 | epot = -12.809175758152 | etot = -5.62847190362724 +375000 ekin = 3.48458983103553 | erot = 3.79950576965714 | epot = -12.9125675044482 | etot = -5.62847190375552 +376000 ekin = 3.51994630863574 | erot = 3.88772077540834 | epot = -13.0361389879692 | etot = -5.62847190392509 +377000 ekin = 3.5616226323945 | erot = 3.98718032086118 | epot = -13.177274857349 | etot = -5.62847190409328 +378000 ekin = 3.61009229019155 | erot = 4.09470007580574 | epot = -13.3332642703012 | etot = -5.62847190430393 +379000 ekin = 3.66621939252169 | erot = 4.20668278515063 | epot = -13.5013740821146 | etot = -5.62847190444224 +380000 ekin = 3.73222313435093 | erot = 4.31893025304478 | epot = -13.6796252922743 | etot = -5.62847190487858 +381000 ekin = 3.80656943723477 | erot = 4.42661769093527 | epot = -13.8616590336205 | etot = -5.62847190545047 +382000 ekin = 3.88594558525976 | erot = 4.52459411504649 | epot = -14.0390116063896 | etot = -5.62847190608333 +383000 ekin = 3.96695089999416 | erot = 4.60747433893969 | epot = -14.2028971456577 | etot = -5.62847190672383 +384000 ekin = 4.04619645067527 | erot = 4.66967915256735 | epot = -14.3443475105389 | etot = -5.62847190729628 +385000 ekin = 4.12092029137381 | erot = 4.70599192061868 | epot = -14.4553841196618 | etot = -5.62847190766929 +386000 ekin = 4.18945537162624 | erot = 4.71237691680559 | epot = -14.5303041965377 | etot = -5.62847190810589 +387000 ekin = 4.24770733745074 | erot = 4.68531871643827 | epot = -14.5614979619431 | etot = -5.62847190805406 +388000 ekin = 4.29400518232462 | erot = 4.62433064765619 | epot = -14.5468077376914 | etot = -5.62847190771056 +389000 ekin = 4.32973751035554 | erot = 4.53230747815954 | epot = -14.4905168956793 | etot = -5.62847190716421 +390000 ekin = 4.35696496432784 | erot = 4.41432356916359 | epot = -14.3997604400599 | etot = -5.62847190656847 +391000 ekin = 4.3776888846099 | erot = 4.27672755002102 | epot = -14.2828883405675 | etot = -5.6284719059366 +392000 ekin = 4.39398588700783 | erot = 4.1262519122643 | epot = -14.1487097046519 | etot = -5.62847190537976 +393000 ekin = 4.40738241118112 | erot = 3.96936593196882 | epot = -14.0052202479731 | etot = -5.62847190482314 +394000 ekin = 4.41937568155392 | erot = 3.81285278688348 | epot = -13.8607003731001 | etot = -5.62847190466274 +395000 ekin = 4.42988768164223 | erot = 3.66065946576554 | epot = -13.7190190519388 | etot = -5.62847190453102 +396000 ekin = 4.43847476589136 | erot = 3.51525603215626 | epot = -13.5822027024392 | etot = -5.62847190439154 +397000 ekin = 4.44517728396981 | erot = 3.37891512777666 | epot = -13.452564315963 | etot = -5.62847190421658 +398000 ekin = 4.45064950025928 | erot = 3.25392386318185 | epot = -13.3330452674375 | etot = -5.62847190399633 +399000 ekin = 4.45613851377312 | erot = 3.14269651880435 | epot = -13.2273069363759 | etot = -5.62847190379848 +400000 ekin = 4.4629760830569 | erot = 3.04745583063513 | epot = -13.1389038172371 | etot = -5.62847190354509 +401000 ekin = 4.4727554600177 | erot = 2.97053701408792 | epot = -13.0717643774651 | etot = -5.62847190335951 +402000 ekin = 4.48672336701277 | erot = 2.9139652257742 | epot = -13.0291604961274 | etot = -5.62847190334044 +403000 ekin = 4.50482841072929 | erot = 2.87870251806416 | epot = -13.0120028324087 | etot = -5.62847190361521 +404000 ekin = 4.52484325731466 | erot = 2.86379686211144 | epot = -13.0171120236776 | etot = -5.62847190425147 +405000 ekin = 4.54178669954817 | erot = 2.86535120565175 | epot = -13.0356098106769 | etot = -5.62847190547696 +406000 ekin = 4.548121869793 | erot = 2.87565623450054 | epot = -13.0522500108902 | etot = -5.62847190659667 +407000 ekin = 4.5356776566473 | erot = 2.88781666330103 | epot = -13.0519662273702 | etot = -5.62847190742183 +408000 ekin = 4.49806839875348 | erot = 2.89717319271638 | epot = -13.0237134991196 | etot = -5.62847190764973 +409000 ekin = 4.43289041828495 | erot = 2.90293173426126 | epot = -12.964294059822 | etot = -5.62847190727577 +410000 ekin = 4.34222243515046 | erot = 2.90784571760188 | epot = -12.8785400592982 | etot = -5.62847190654581 +411000 ekin = 4.23122328985371 | erot = 2.91632332326885 | epot = -12.7760185189177 | etot = -5.62847190579514 +412000 ekin = 4.10591302472413 | erot = 2.93234263222559 | epot = -12.6667275621851 | etot = -5.62847190523541 +413000 ekin = 3.97147909139413 | erot = 2.95826875334524 | epot = -12.5582197496453 | etot = -5.62847190490591 +414000 ekin = 3.83169645331915 | erot = 2.99487215437287 | epot = -12.4550405124353 | etot = -5.62847190474325 +415000 ekin = 3.68915556889385 | erot = 3.04191716150782 | epot = -12.359544635067 | etot = -5.62847190466537 +416000 ekin = 3.54575553260018 | erot = 3.09878213610913 | epot = -12.2730095733214 | etot = -5.62847190461212 +417000 ekin = 3.40315271148718 | erot = 3.16484246789781 | epot = -12.196467083937 | etot = -5.62847190455201 +418000 ekin = 3.26306253875512 | erot = 3.23960054552672 | epot = -12.1311349887548 | etot = -5.62847190447298 +419000 ekin = 3.12743539448039 | erot = 3.32265867810423 | epot = -12.0785659769574 | etot = -5.62847190437282 +420000 ekin = 2.9985468524975 | erot = 3.41362396345008 | epot = -12.0406427202035 | etot = -5.6284719042559 +421000 ekin = 2.87901712493616 | erot = 3.51197880379036 | epot = -12.0194678328627 | etot = -5.62847190413618 +422000 ekin = 2.77174596053191 | erot = 3.61690112203592 | epot = -12.0171189866093 | etot = -5.62847190404144 +423000 ekin = 2.67973794665325 | erot = 3.72700827486708 | epot = -12.0352181255352 | etot = -5.62847190401484 +424000 ekin = 2.60579870929048 | erot = 3.84002717528967 | epot = -12.0742977886928 | etot = -5.62847190411264 +425000 ekin = 2.55208954527575 | erot = 3.9524416789396 | epot = -12.1330031286141 | etot = -5.62847190439877 +426000 ekin = 2.51954653044551 | erot = 4.05920212807816 | epot = -12.2072205634536 | etot = -5.6284719049299 +427000 ekin = 2.50725893890309 | erot = 4.15363681830485 | epot = -12.289367662923 | etot = -5.62847190571505 +428000 ekin = 2.51210485174572 | erot = 4.22782399614682 | epot = -12.3684007545421 | etot = -5.62847190664956 +429000 ekin = 2.52911833232282 | erot = 4.27377369072579 | epot = -12.431363930529 | etot = -5.62847190748043 +430000 ekin = 2.55284926699967 | erot = 4.28551618826859 | epot = -12.4668373631572 | etot = -5.62847190788893 +431000 ekin = 2.57924139418917 | erot = 4.26142412036958 | epot = -12.4691374222417 | etot = -5.62847190768295 +432000 ekin = 2.60692475465698 | erot = 4.20541068246245 | epot = -12.4408073440566 | etot = -5.62847190693718 +433000 ekin = 2.63712842981307 | erot = 4.12604912501233 | epot = -12.3916494607613 | etot = -5.62847190593589 +434000 ekin = 2.67245542240352 | erot = 4.0340594892126 | epot = -12.3349868166048 | etot = -5.62847190498869 +435000 ekin = 2.7154385463927 | erot = 3.93961255970769 | epot = -12.2835230103846 | etot = -5.62847190428426 +436000 ekin = 2.76760991340479 | erot = 3.85063248523264 | epot = -12.2467143025142 | etot = -5.62847190387679 +437000 ekin = 2.82920515670504 | erot = 3.77223859650537 | epot = -12.2299156569372 | etot = -5.62847190372677 +438000 ekin = 2.89929820057594 | erot = 3.70707509975274 | epot = -12.2348452040968 | etot = -5.62847190376813 +439000 ekin = 2.97609334154046 | erot = 3.65590372389231 | epot = -12.2604689693734 | etot = -5.62847190394063 +440000 ekin = 3.05720906611473 | erot = 3.61815200784066 | epot = -12.3038329781562 | etot = -5.62847190420078 +441000 ekin = 3.13989672827454 | erot = 3.59232302399881 | epot = -12.3606916567915 | etot = -5.62847190451817 +442000 ekin = 3.22119927517245 | erot = 3.57626892520201 | epot = -12.4259401052482 | etot = -5.6284719048737 +443000 ekin = 3.29807867300703 | erot = 3.56737972996171 | epot = -12.4939303082161 | etot = -5.62847190524735 +444000 ekin = 3.36753883942798 | erot = 3.56276348927507 | epot = -12.5587742343218 | etot = -5.62847190561877 +445000 ekin = 3.42676046580105 | erot = 3.55942025919011 | epot = -12.6146526309568 | etot = -5.62847190596565 +446000 ekin = 3.47324383646181 | erot = 3.55443462308996 | epot = -12.6561503658209 | etot = -5.62847190626911 +447000 ekin = 3.5049735437584 | erot = 3.54511419619662 | epot = -12.6785596464618 | etot = -5.62847190650676 +448000 ekin = 3.52056213083121 | erot = 3.52974100709951 | epot = -12.6787750444512 | etot = -5.62847190652048 +449000 ekin = 3.51939696590914 | erot = 3.50705904510649 | epot = -12.6549279176213 | etot = -5.62847190660565 +450000 ekin = 3.50164536053693 | erot = 3.47565071065462 | epot = -12.6057679777917 | etot = -5.62847190660012 +451000 ekin = 3.46824790708062 | erot = 3.43472151201885 | epot = -12.5314413256013 | etot = -5.62847190650187 +452000 ekin = 3.42090312737136 | erot = 3.38414558728552 | epot = -12.4335206209692 | etot = -5.62847190631236 +453000 ekin = 3.36201791829034 | erot = 3.32449206044573 | epot = -12.3149818847727 | etot = -5.62847190603659 +454000 ekin = 3.29463316061277 | erot = 3.25701739818176 | epot = -12.180122464479 | etot = -5.62847190568451 +455000 ekin = 3.2223327489955 | erot = 3.18360703275921 | epot = -12.0344116870245 | etot = -5.62847190526976 +456000 ekin = 3.14914248629495 | erot = 3.10666992197183 | epot = -11.884284313078 | etot = -5.62847190481121 +457000 ekin = 3.07939737173802 | erot = 3.02894564057692 | epot = -11.7368149166547 | etot = -5.6284719043398 +458000 ekin = 3.01756413268755 | erot = 2.95322108561829 | epot = -11.5992571221579 | etot = -5.62847190385206 +459000 ekin = 2.9681063252435 | erot = 2.88249754735552 | epot = -11.4790757760042 | etot = -5.62847190340517 +460000 ekin = 2.93513889003432 | erot = 2.81955267520424 | epot = -11.3831634682736 | etot = -5.62847190303502 +461000 ekin = 2.92205746388812 | erot = 2.76669234907634 | epot = -11.3172217157442 | etot = -5.62847190277971 +462000 ekin = 2.93114290150651 | erot = 2.72556812595624 | epot = -11.2851829301355 | etot = -5.62847190267276 +463000 ekin = 2.96319319680456 | erot = 2.69703193761406 | epot = -11.2886970371553 | etot = -5.6284719027367 +464000 ekin = 3.01726238569007 | erot = 2.6810561513032 | epot = -11.3267904399689 | etot = -5.62847190297563 +465000 ekin = 3.09058398932397 | erot = 2.67674994759312 | epot = -11.3958058402875 | etot = -5.62847190337041 +466000 ekin = 3.17872270900452 | erot = 2.68248866700631 | epot = -11.4896832798918 | etot = -5.628471903881 +467000 ekin = 3.27594114496212 | erot = 2.69614045585922 | epot = -11.6005535052767 | etot = -5.62847190445533 +468000 ekin = 3.37571282133829 | erot = 2.71534026240541 | epot = -11.7195249887838 | etot = -5.62847190504008 +469000 ekin = 3.47128178262645 | erot = 2.73774679763611 | epot = -11.8375004858531 | etot = -5.62847190559053 +470000 ekin = 3.55617737698791 | erot = 2.76123628661821 | epot = -11.9458855696808 | etot = -5.62847190607467 +471000 ekin = 3.62463309399226 | erot = 2.78402790004387 | epot = -12.0371329005057 | etot = -5.62847190646961 +472000 ekin = 3.67190559891852 | erot = 2.80477124779255 | epot = -12.1051487534684 | etot = -5.62847190675733 +473000 ekin = 3.69451868440228 | erot = 2.82263116141548 | epot = -12.1456217527386 | etot = -5.62847190692079 +474000 ekin = 3.69045746330599 | erot = 2.83737882569196 | epot = -12.1563081959442 | etot = -5.62847190694626 +475000 ekin = 3.65932116349867 | erot = 2.84946541727501 | epot = -12.1372584875992 | etot = -5.62847190682555 +476000 ekin = 3.60242486137696 | erot = 2.86004016499145 | epot = -12.0909369329289 | etot = -5.62847190656049 +477000 ekin = 3.52282746239093 | erot = 2.87088465735982 | epot = -12.0221840259131 | etot = -5.62847190616239 +478000 ekin = 3.42525452629137 | erot = 2.88424967270433 | epot = -11.9379761046622 | etot = -5.62847190566652 +479000 ekin = 3.31588349738284 | erot = 2.90254646896319 | epot = -11.8469018714627 | etot = -5.62847190511672 +480000 ekin = 3.20192949245114 | erot = 2.92801081390706 | epot = -11.7584122109372 | etot = -5.62847190457903 +481000 ekin = 3.09102106839942 | erot = 2.96227510040326 | epot = -11.6817680729367 | etot = -5.62847190413407 +482000 ekin = 2.99039932400416 | erot = 3.00590839368512 | epot = -11.6247796215536 | etot = -5.6284719038643 +483000 ekin = 2.9060569334364 | erot = 3.05799802963363 | epot = -11.5925268669061 | etot = -5.62847190383611 +484000 ekin = 2.84200171523445 | erot = 3.11586840862564 | epot = -11.5863420279393 | etot = -5.62847190407919 +485000 ekin = 2.81072036467391 | erot = 3.03665546466979 | epot = -11.4758477218808 | etot = -5.62847189253711 +486000 ekin = 2.99172671785403 | erot = 2.89028588609215 | epot = -11.5104845146741 | etot = -5.62847191072794 +487000 ekin = 3.04661020879821 | erot = 2.89516257155408 | epot = -11.5702446859866 | etot = -5.62847190563434 +488000 ekin = 3.0281344545853 | erot = 2.91755814175983 | epot = -11.5741645018805 | etot = -5.62847190553541 +489000 ekin = 3.02918173186106 | erot = 2.9470327434341 | epot = -11.6046863808974 | etot = -5.62847190560225 +490000 ekin = 3.04920929971604 | erot = 2.98299921440123 | epot = -11.6606804199382 | etot = -5.62847190582094 +491000 ekin = 3.08564623418558 | erot = 3.02458607703473 | epot = -11.7387042173397 | etot = -5.62847190611936 +492000 ekin = 3.13426650211461 | erot = 3.07113014039408 | epot = -11.8338685489468 | etot = -5.62847190643812 +493000 ekin = 3.19024782352769 | erot = 3.12246736377737 | epot = -11.9411870939511 | etot = -5.628471906646 +494000 ekin = 3.24418110398504 | erot = 3.17757093527581 | epot = -12.0502240477778 | etot = -5.62847200851693 +495000 ekin = 3.12930691881382 | erot = 3.12025770004709 | epot = -11.8780365336897 | etot = -5.62847191482878 +496000 ekin = 3.38154400853442 | erot = 3.12702216684199 | epot = -12.1370381395859 | etot = -5.62847196420953 +497000 ekin = 3.537963343002 | erot = 3.21345240187732 | epot = -12.3798876661165 | etot = -5.6284719212372 +498000 ekin = 3.54725242241252 | erot = 3.31274815698128 | epot = -12.4884725006486 | etot = -5.62847192125477 +499000 ekin = 3.54686752389262 | erot = 3.42936350675123 | epot = -12.60470295199 | etot = -5.62847192134617 +500000 ekin = 3.53611629140885 | erot = 3.56214471852909 | epot = -12.7267329314508 | etot = -5.62847192151286 +501000 ekin = 3.51474019580975 | erot = 3.70831240066885 | epot = -12.8515245182369 | etot = -5.62847192175835 +502000 ekin = 3.48291543614181 | erot = 3.86351597862781 | epot = -12.9749033367607 | etot = -5.62847192199109 +503000 ekin = 3.44167367981676 | erot = 4.02200657200069 | epot = -13.0921521741653 | etot = -5.62847192234785 +504000 ekin = 3.39166561935593 | erot = 4.17733332047377 | epot = -13.1974708625707 | etot = -5.62847192274099 +505000 ekin = 3.33344269448486 | erot = 4.32266370132234 | epot = -13.2845783189393 | etot = -5.62847192313209 +506000 ekin = 3.26726906277248 | erot = 4.4515776416869 | epot = -13.3473186278588 | etot = -5.62847192339945 +507000 ekin = 3.1938836164723 | erot = 4.55898983234052 | epot = -13.3813453722982 | etot = -5.62847192348535 +508000 ekin = 3.11462724046553 | erot = 4.6420740647643 | epot = -13.3851732285644 | etot = -5.62847192333461 +509000 ekin = 3.03154551887398 | erot = 4.70083202647774 | epot = -13.3608494683075 | etot = -5.62847192295578 +510000 ekin = 2.94513058608832 | erot = 4.73730594225484 | epot = -13.3109084508294 | etot = -5.62847192248619 +511000 ekin = 2.85640718491609 | erot = 4.75516581385376 | epot = -13.2400449206913 | etot = -5.62847192192149 +512000 ekin = 2.76854482522115 | erot = 4.75962991525362 | epot = -13.1566466618396 | etot = -5.62847192136479 +513000 ekin = 2.68465921480016 | erot = 4.75599513195583 | epot = -13.0691262676546 | etot = -5.62847192089856 +514000 ekin = 2.60745568311009 | erot = 4.7487016866022 | epot = -12.9846292902954 | etot = -5.62847192058309 +515000 ekin = 2.53899080260848 | erot = 4.74082869238206 | epot = -12.9082914153961 | etot = -5.62847192040556 +516000 ekin = 2.48057862893556 | erot = 4.73416754061951 | epot = -12.8432180899117 | etot = -5.62847192035661 +517000 ekin = 2.43281299017177 | erot = 4.72933651070505 | epot = -12.79062142128 | etot = -5.62847192040314 +518000 ekin = 2.39567246197795 | erot = 4.72611868192558 | epot = -12.7502630644083 | etot = -5.62847192050478 +519000 ekin = 2.36868008074725 | erot = 4.72386163456341 | epot = -12.7210136359311 | etot = -5.62847192062046 +520000 ekin = 2.3510906802942 | erot = 4.72186744275436 | epot = -12.7014300437633 | etot = -5.62847192071475 +521000 ekin = 2.3420742612211 | erot = 4.7197022769944 | epot = -12.6902484589817 | etot = -5.62847192076616 +522000 ekin = 2.34085858395192 | erot = 4.71735113727184 | epot = -12.6866816419969 | etot = -5.62847192077317 +523000 ekin = 2.34541603963969 | erot = 4.65571671267266 | epot = -12.6296046827942 | etot = -5.62847193048181 +524000 ekin = 2.39460269537711 | erot = 4.54409239674616 | epot = -12.567167012402 | etot = -5.62847192027872 +525000 ekin = 2.51755565344997 | erot = 4.49060445323463 | epot = -12.636632032409 | etot = -5.62847192572444 +526000 ekin = 2.63891940337868 | erot = 4.49670026128235 | epot = -12.7640916024463 | etot = -5.62847193778531 +527000 ekin = 2.68130557078117 | erot = 4.50503337377532 | epot = -12.8148108746503 | etot = -5.62847193009386 +528000 ekin = 2.71450795010731 | erot = 4.51098798631249 | epot = -12.8539678666136 | etot = -5.62847193019376 +529000 ekin = 2.74727192394566 | erot = 4.51402301144395 | epot = -12.8897668656534 | etot = -5.62847193026377 +530000 ekin = 2.77952118314857 | erot = 4.5125666625393 | epot = -12.920559775978 | etot = -5.62847193029009 +531000 ekin = 2.81130699779759 | erot = 4.50555264767733 | epot = -12.9453315757438 | etot = -5.62847193026884 +532000 ekin = 2.84274553228349 | erot = 4.4925310698098 | epot = -12.963748532302 | etot = -5.62847193020875 +533000 ekin = 2.87393313770274 | erot = 4.47361780233943 | epot = -12.9760228701721 | etot = -5.62847193012992 +534000 ekin = 2.90486933807934 | erot = 4.44928844616361 | epot = -12.9826297142984 | etot = -5.62847193005544 +535000 ekin = 2.93541519865155 | erot = 4.42010482065011 | epot = -12.9839919493031 | etot = -5.62847193000139 +536000 ekin = 2.96529830147131 | erot = 4.38649798395495 | epot = -12.9802682153984 | etot = -5.62847192997214 +537000 ekin = 2.99415467149918 | erot = 4.34867665836394 | epot = -12.9713032598154 | etot = -5.62847192995229 +538000 ekin = 3.02158801647836 | erot = 4.30669342609989 | epot = -12.9567533725302 | etot = -5.62847192995193 +539000 ekin = 3.04722844371598 | erot = 4.26048951905692 | epot = -12.9361898927208 | etot = -5.62847192994795 +540000 ekin = 3.07077963641776 | erot = 4.21000980479747 | epot = -12.9092613711463 | etot = -5.62847192993109 +541000 ekin = 3.09204730614533 | erot = 4.15535061586808 | epot = -12.8758698519099 | etot = -5.62847192989645 +542000 ekin = 3.11094831331283 | erot = 4.09682671839993 | epot = -12.8362469615563 | etot = -5.62847192984357 +543000 ekin = 3.12750284880657 | erot = 4.03499383132477 | epot = -12.7909686099064 | etot = -5.62847192977506 +544000 ekin = 3.14181233916006 | erot = 3.9706269262205 | epot = -12.7409111950808 | etot = -5.62847192970023 +545000 ekin = 3.15402369276438 | erot = 3.90462208418148 | epot = -12.687117706573 | etot = -5.62847192962714 +546000 ekin = 3.16427777375903 | erot = 3.83809465728676 | epot = -12.6308443606047 | etot = -5.62847192955896 +547000 ekin = 3.17263245313991 | erot = 3.77248542238505 | epot = -12.5735898050567 | etot = -5.62847192953171 +548000 ekin = 3.17905114126804 | erot = 3.70842416476335 | epot = -12.5159472355704 | etot = -5.628471929539 +549000 ekin = 3.18335924851645 | erot = 3.64619443423877 | epot = -12.4580256122943 | etot = -5.6284719295391 +550000 ekin = 3.18506506659374 | erot = 3.58603484429188 | epot = -12.3995718405387 | etot = -5.62847192965304 +551000 ekin = 3.18354118865872 | erot = 3.52751972614777 | epot = -12.3395328445982 | etot = -5.62847192979176 +552000 ekin = 3.17814056099981 | erot = 3.46973317229041 | epot = -12.2763456632234 | etot = -5.62847192993316 +553000 ekin = 3.16816249048265 | erot = 3.41187716293338 | epot = -12.2085115834605 | etot = -5.62847193004443 +554000 ekin = 3.15297464057207 | erot = 3.35363386892335 | epot = -12.1350804395834 | etot = -5.62847193008797 +555000 ekin = 3.1321806554361 | erot = 3.29554931591194 | epot = -12.0562019013774 | etot = -5.62847193002936 +556000 ekin = 3.10581995745121 | erot = 3.23932890454018 | epot = -11.9736207918375 | etot = -5.62847192984613 +557000 ekin = 3.07457883900155 | erot = 3.18795403306842 | epot = -11.8910048016006 | etot = -5.62847192953059 +558000 ekin = 3.03998262656473 | erot = 3.14553707334837 | epot = -11.8139916290222 | etot = -5.62847192910913 +559000 ekin = 3.0045037898859 | erot = 3.11693712835399 | epot = -11.7499128468212 | etot = -5.62847192858133 +560000 ekin = 2.97145203626831 | erot = 3.10758181984132 | epot = -11.7075057841324 | etot = -5.62847192802278 +561000 ekin = 2.94451934106521 | erot = 3.12267269751328 | epot = -11.695663966143 | etot = -5.6284719275645 +562000 ekin = 2.92714140962176 | erot = 3.16633554918931 | epot = -11.7219488860595 | etot = -5.62847192724847 +563000 ekin = 2.92206147630413 | erot = 3.24077054349539 | epot = -11.7913039469992 | etot = -5.62847192719971 +564000 ekin = 2.93031627658954 | erot = 3.34563410950147 | epot = -11.9044223135914 | etot = -5.62847192750039 +565000 ekin = 2.95068712295411 | erot = 3.47751232956699 | epot = -12.0566713806754 | etot = -5.62847192815435 +566000 ekin = 2.97962685524118 | erot = 3.62985521349866 | epot = -12.2379539978653 | etot = -5.62847192912545 +567000 ekin = 3.0117159357824 | erot = 3.79324477331537 | epot = -12.4334326394135 | etot = -5.62847193031574 +568000 ekin = 3.04054477450319 | erot = 3.95610049167747 | epot = -12.6251171977687 | etot = -5.62847193158806 +569000 ekin = 3.05981811082524 | erot = 4.10576505730328 | epot = -12.7940551009116 | etot = -5.62847193278313 +570000 ekin = 3.06446758301559 | erot = 4.22987220707428 | epot = -12.9228117238313 | etot = -5.62847193374141 +571000 ekin = 3.0515919104533 | erot = 4.31782950105801 | epot = -12.9978933458373 | etot = -5.62847193432598 +572000 ekin = 3.02108996843848 | erot = 4.36217384042166 | epot = -13.0117357433083 | etot = -5.62847193444813 +573000 ekin = 2.97589592650755 | erot = 4.35953364448391 | epot = -12.9639015050779 | etot = -5.62847193408648 +574000 ekin = 2.92177260951733 | erot = 4.31098813649777 | epot = -12.8612326793134 | etot = -5.62847193329834 +575000 ekin = 2.86675845149345 | erot = 4.22206447606537 | epot = -12.7172948575968 | etot = -5.62847193003794 +576000 ekin = 2.82238695046887 | erot = 4.11002108703335 | epot = -12.5608799670193 | etot = -5.62847192951707 +577000 ekin = 2.79586021289829 | erot = 3.98405314237152 | epot = -12.4083852843567 | etot = -5.62847192908693 +578000 ekin = 2.79062678649988 | erot = 3.84816173903585 | epot = -12.2672604543832 | etot = -5.62847192884748 +579000 ekin = 2.80727876765194 | erot = 3.7063076840155 | epot = -12.1420583804986 | etot = -5.6284719288312 +580000 ekin = 2.84308800283874 | erot = 3.56147502226538 | epot = -12.0330349544021 | etot = -5.62847192929796 +581000 ekin = 2.8927594516754 | erot = 3.41677708041289 | epot = -11.9380084614607 | etot = -5.62847192937237 +582000 ekin = 2.94948274096193 | erot = 3.27852635633959 | epot = -11.8564810267434 | etot = -5.62847192944192 +583000 ekin = 3.00600312777781 | erot = 3.15339507870142 | epot = -11.7878701359047 | etot = -5.62847192942545 +584000 ekin = 3.05615870299363 | erot = 3.04800743036146 | epot = -11.7326380626562 | etot = -5.62847192930113 +585000 ekin = 3.09596263905195 | erot = 2.96828908155839 | epot = -11.6927236497015 | etot = -5.62847192909114 +586000 ekin = 3.12407298196409 | erot = 2.91878541592703 | epot = -11.6713303267181 | etot = -5.62847192882701 +587000 ekin = 3.1417461421883 | erot = 2.90225430097043 | epot = -11.6724723716963 | etot = -5.62847192853757 +588000 ekin = 3.15240031621057 | erot = 2.91960613647359 | epot = -11.7004783809454 | etot = -5.62847192826126 +589000 ekin = 3.16081808256559 | erot = 2.97006448179299 | epot = -11.7593544923991 | etot = -5.62847192804055 +590000 ekin = 3.17204827386215 | erot = 3.05134069933582 | epot = -11.851860901114 | etot = -5.62847192791604 +591000 ekin = 3.19150299841088 | erot = 3.16015018739589 | epot = -11.9801251137996 | etot = -5.62847192799281 +592000 ekin = 3.22264872305427 | erot = 3.2920405752428 | epot = -12.1431612266149 | etot = -5.6284719283178 +593000 ekin = 3.26585695466861 | erot = 3.44092346947024 | epot = -12.335252352998 | etot = -5.62847192885916 +594000 ekin = 3.31918005199199 | erot = 3.59965335611017 | epot = -12.5473053376671 | etot = -5.62847192956493 +595000 ekin = 3.37897127086391 | erot = 3.76045843951842 | epot = -12.7679016406725 | etot = -5.62847193029017 +596000 ekin = 3.43824068582474 | erot = 3.91359738336251 | epot = -12.9803100018126 | etot = -5.62847193262531 +597000 ekin = 3.48744876802135 | erot = 4.0478243787173 | epot = -13.1637450799978 | etot = -5.62847193325914 +598000 ekin = 3.52187002174283 | erot = 4.15698580436678 | epot = -13.307327759723 | etot = -5.62847193361335 +599000 ekin = 3.53831455076447 | erot = 4.23767846722027 | epot = -13.4044649516698 | etot = -5.62847193368508 +600000 ekin = 3.53510970434128 | erot = 4.28920847115898 | epot = -13.4527901090173 | etot = -5.62847193351703 +601000 ekin = 3.51191041821579 | erot = 4.31320178205608 | epot = -13.4535841334509 | etot = -5.62847193317902 +602000 ekin = 3.46937521149507 | erot = 4.31295152750157 | epot = -13.4107986717423 | etot = -5.62847193274563 +603000 ekin = 3.4088222124387 | erot = 4.29270411938567 | epot = -13.3299982641027 | etot = -5.62847193227831 +604000 ekin = 3.33194570984168 | erot = 4.25705245873742 | epot = -13.2174701003966 | etot = -5.62847193181754 +605000 ekin = 3.2406264378913 | erot = 4.21052248047251 | epot = -13.0796208497473 | etot = -5.62847193138353 +606000 ekin = 3.13683319326865 | erot = 4.15735875804854 | epot = -12.9226638822973 | etot = -5.62847193098009 +607000 ekin = 3.02259481110688 | erot = 4.10146703780694 | epot = -12.7525337795153 | etot = -5.62847193060149 +608000 ekin = 2.90001652261395 | erot = 4.04645475164202 | epot = -12.5749432044933 | etot = -5.6284719302373 +609000 ekin = 2.77131728809351 | erot = 3.99571460788032 | epot = -12.3955038258513 | etot = -5.62847192987747 +610000 ekin = 2.63886938891702 | erot = 3.95250622998014 | epot = -12.2198475484129 | etot = -5.62847192951569 +611000 ekin = 2.50524882251801 | erot = 3.920032937849 | epot = -12.053753689229 | etot = -5.62847192886197 +612000 ekin = 2.37382087283167 | erot = 3.90218869860999 | epot = -11.9044814999747 | etot = -5.62847192853301 +613000 ekin = 2.24769613365103 | erot = 3.90186788756939 | epot = -11.7780359494445 | etot = -5.62847192822403 +614000 ekin = 2.12975142865347 | erot = 3.92103062122306 | epot = -11.6792539778537 | etot = -5.62847192797718 +615000 ekin = 2.02283676466854 | erot = 3.96080056836513 | epot = -11.6121092608611 | etot = -5.6284719278274 +616000 ekin = 1.92967019047414 | erot = 4.02099162192593 | epot = -11.5791337402076 | etot = -5.62847192780754 +617000 ekin = 1.85273791862989 | erot = 4.099744744135 | epot = -11.5809545907117 | etot = -5.62847192794679 +618000 ekin = 1.7942029629718 | erot = 4.19322703631862 | epot = -11.6159019275489 | etot = -5.6284719282585 +619000 ekin = 1.75583197431074 | erot = 4.29552606656025 | epot = -11.6798299695989 | etot = -5.62847192872788 +620000 ekin = 1.73895870101793 | erot = 4.39891672383331 | epot = -11.7663473541522 | etot = -5.62847192930098 +621000 ekin = 1.74449834720697 | erot = 4.49462250674119 | epot = -11.8675927838345 | etot = -5.62847192988636 +622000 ekin = 1.77300875733458 | erot = 4.57403518100206 | epot = -11.9755158687144 | etot = -5.62847193037778 +623000 ekin = 1.82476626673924 | erot = 4.63011744403992 | epot = -12.0833556414698 | etot = -5.62847193069065 +624000 ekin = 1.89980556105245 | erot = 4.65854151402706 | epot = -12.1868190058735 | etot = -5.628471930794 +625000 ekin = 1.99788931017694 | erot = 4.65817060170441 | epot = -12.2845318425975 | etot = -5.62847193071619 +626000 ekin = 2.11841939018701 | erot = 4.63077870093506 | epot = -12.3776700216461 | etot = -5.628471930524 +627000 ekin = 2.26034340511523 | erot = 4.5802426839639 | epot = -12.4690580193665 | etot = -5.6284719302874 +628000 ekin = 2.42211143994082 | erot = 4.51161612051721 | epot = -12.5621994905184 | etot = -5.62847193006037 +629000 ekin = 2.60047669423503 | erot = 4.43316974506441 | epot = -12.6621183686995 | etot = -5.62847192940005 +630000 ekin = 2.75035749006496 | erot = 4.31003905739293 | epot = -12.6888685131607 | etot = -5.62847196570277 +631000 ekin = 2.81471524145153 | erot = 4.1177453598379 | epot = -12.5609325370485 | etot = -5.62847193575907 +632000 ekin = 2.95867552227146 | erot = 4.07926707213495 | epot = -12.6664145272728 | etot = -5.62847193286638 +633000 ekin = 3.21010693605695 | erot = 4.20581326830098 | epot = -13.0443921664311 | etot = -5.62847196207314 +634000 ekin = 3.41641131502396 | erot = 4.25928215928574 | epot = -13.3041654106762 | etot = -5.6284719363665 +635000 ekin = 3.57385274076439 | erot = 4.24018711600146 | epot = -13.4425117939027 | etot = -5.62847193713684 +636000 ekin = 3.71894531192015 | erot = 4.21896102702093 | epot = -13.5663782769141 | etot = -5.62847193797298 +637000 ekin = 3.84555962846069 | erot = 4.19009538991242 | epot = -13.6641269570415 | etot = -5.62847193866843 +638000 ekin = 3.94874232720897 | erot = 4.14881281924716 | epot = -13.7260270854934 | etot = -5.62847193903727 +639000 ekin = 4.02564653197239 | erot = 4.09271382118292 | epot = -13.7468322921586 | etot = -5.62847193900331 +640000 ekin = 4.07582551362717 | erot = 4.02260436117536 | epot = -13.7269018134182 | etot = -5.62847193861568 +641000 ekin = 4.10019063758673 | erot = 3.94203419565371 | epot = -13.670696771703 | etot = -5.62847193846252 +642000 ekin = 4.09923585986421 | erot = 3.85569636510016 | epot = -13.5834041628477 | etot = -5.62847193788336 +643000 ekin = 4.07616079969331 | erot = 3.76850329633298 | epot = -13.4731360333853 | etot = -5.62847193735897 +644000 ekin = 4.03483546293706 | erot = 3.68428538411615 | epot = -13.3475927839978 | etot = -5.62847193694458 +645000 ekin = 3.97939693520722 | erot = 3.60521279246359 | epot = -13.2130816642939 | etot = -5.62847193662304 +646000 ekin = 3.91424157378713 | erot = 3.53197746515019 | epot = -13.0746909752778 | etot = -5.62847193634044 +647000 ekin = 3.84412108338865 | erot = 3.46430751174276 | epot = -12.936900531313 | etot = -5.62847193618156 +648000 ekin = 3.77442093435187 | erot = 3.40030625097309 | epot = -12.803199121189 | etot = -5.62847193586402 +649000 ekin = 3.71064844389534 | erot = 3.33902116858815 | epot = -12.6781415480255 | etot = -5.62847193554202 +650000 ekin = 3.65777288951916 | erot = 3.28036981758716 | epot = -12.5666146423759 | etot = -5.62847193526958 +651000 ekin = 3.61962254745685 | erot = 3.22458240432363 | epot = -12.4726768868735 | etot = -5.62847193509302 +652000 ekin = 3.59838866978257 | erot = 3.17201593042838 | epot = -12.3988765352415 | etot = -5.62847193503051 +653000 ekin = 3.59447660060613 | erot = 3.12302902489282 | epot = -12.3459775605645 | etot = -5.62847193506556 +654000 ekin = 3.60674141926014 | erot = 3.07797678374685 | epot = -12.3131901381652 | etot = -5.62847193515817 +655000 ekin = 3.6329884132142 | erot = 3.0372849708598 | epot = -12.298745319343 | etot = -5.62847193526905 +656000 ekin = 3.67052655540377 | erot = 3.00147990310302 | epot = -12.3004783938925 | etot = -5.62847193538567 +657000 ekin = 3.71734630717454 | erot = 2.97084073566211 | epot = -12.3166589782294 | etot = -5.62847193539274 +658000 ekin = 3.75778663127986 | erot = 2.94872940878028 | epot = -12.3349879988478 | etot = -5.62847195878767 +659000 ekin = 3.70128994140422 | erot = 2.99267200720399 | epot = -12.322433884335 | etot = -5.62847193572677 +660000 ekin = 3.77980484716758 | erot = 3.05081678620785 | epot = -12.4590935974502 | etot = -5.62847196407474 +661000 ekin = 3.87674047159649 | erot = 3.02043722452879 | epot = -12.525649641487 | etot = -5.62847194536175 +662000 ekin = 3.96189665337338 | erot = 2.97294510662666 | epot = -12.5633137063048 | etot = -5.62847194630474 +663000 ekin = 4.03233992144667 | erot = 2.90724728966555 | epot = -12.5680591574414 | etot = -5.62847194632914 +664000 ekin = 4.08703350805977 | erot = 2.82371074123732 | epot = -12.5392161951071 | etot = -5.62847194581 +665000 ekin = 4.13016908297309 | erot = 2.72591755760502 | epot = -12.4845585856306 | etot = -5.62847194505245 +666000 ekin = 4.16485763713769 | erot = 2.62158318056703 | epot = -12.4149127617789 | etot = -5.62847194407414 +667000 ekin = 4.19388444252446 | erot = 2.52048046546624 | epot = -12.3428368513066 | etot = -5.62847194331587 +668000 ekin = 4.21970111382924 | erot = 2.43117566525611 | epot = -12.2793487218498 | etot = -5.62847194276442 +669000 ekin = 4.24419480080694 | erot = 2.35970998739347 | epot = -12.2323767306056 | etot = -5.62847194240515 +670000 ekin = 4.26650932858638 | erot = 2.31009212963131 | epot = -12.205073400494 | etot = -5.62847194227631 +671000 ekin = 4.28028750599208 | erot = 2.28394068935258 | epot = -12.1927001375686 | etot = -5.62847194222394 +672000 ekin = 4.28604953834283 | erot = 2.28087700930265 | epot = -12.1953984898335 | etot = -5.62847194218805 +673000 ekin = 4.28538321001861 | erot = 2.29981058099184 | epot = -12.2136657331544 | etot = -5.62847194214396 +674000 ekin = 4.28032637907724 | erot = 2.33931519979736 | epot = -12.2481135209779 | etot = -5.6284719421033 +675000 ekin = 4.27310613165764 | erot = 2.39770546320171 | epot = -12.2992835369734 | etot = -5.62847194211401 +676000 ekin = 4.26563141866178 | erot = 2.4728304784173 | epot = -12.3669338393533 | etot = -5.62847194227417 +677000 ekin = 4.25873601046005 | erot = 2.56159475121792 | epot = -12.4488027043104 | etot = -5.62847194263247 +678000 ekin = 4.25154383428171 | erot = 2.65951246646833 | epot = -12.5395282439892 | etot = -5.62847194323914 +679000 ekin = 4.24120573481474 | erot = 2.76057514733209 | epot = -12.630252826186 | etot = -5.62847194403915 +680000 ekin = 4.22320051194648 | erot = 2.85770689084164 | epot = -12.7093793476574 | etot = -5.62847194486926 +681000 ekin = 4.1924284546272 | erot = 2.94400272523514 | epot = -12.7649031253611 | etot = -5.62847194549873 +682000 ekin = 4.14477706345917 | erot = 3.01435956360772 | epot = -12.7876085728122 | etot = -5.62847194574536 +683000 ekin = 4.07850194585553 | erot = 3.06669689279676 | epot = -12.7736707842126 | etot = -5.62847194556027 +684000 ekin = 3.98766788580418 | erot = 3.09062770615288 | epot = -12.7067675423427 | etot = -5.62847195038565 +685000 ekin = 3.876099760335 | erot = 3.07213118817965 | epot = -12.5767028921904 | etot = -5.6284719436757 +686000 ekin = 3.78865422807076 | erot = 3.05379982502793 | epot = -12.4709259954479 | etot = -5.62847194234925 +687000 ekin = 3.72885638140324 | erot = 3.0512831037603 | epot = -12.4086114323937 | etot = -5.62847194723014 +688000 ekin = 3.65488085471333 | erot = 3.04382149742279 | epot = -12.3271742984754 | etot = -5.62847194633926 +689000 ekin = 3.57606770156701 | erot = 3.03834252482284 | epot = -12.2428821720227 | etot = -5.62847194563281 +690000 ekin = 3.5163442557747 | erot = 3.04775260779204 | epot = -12.1925688086869 | etot = -5.62847194512014 +691000 ekin = 3.479714457667 | erot = 3.07622358468465 | epot = -12.1844099872179 | etot = -5.62847194486626 +692000 ekin = 3.46765181285756 | erot = 3.12642449713322 | epot = -12.2225482549237 | etot = -5.62847194493293 +693000 ekin = 3.47854301585795 | erot = 3.19918358101017 | epot = -12.3061985422019 | etot = -5.62847194533383 +694000 ekin = 3.50760869835413 | erot = 3.2934044105347 | epot = -12.4294850548997 | etot = -5.62847194601086 +695000 ekin = 3.54747029199334 | erot = 3.40637947917737 | epot = -12.5823217180174 | etot = -5.62847194684668 +696000 ekin = 3.58927155200294 | erot = 3.53441505502552 | epot = -12.7521585547315 | etot = -5.62847194770304 +697000 ekin = 3.62399868557179 | erot = 3.6734776731682 | epot = -12.9259483071981 | etot = -5.62847194845815 +698000 ekin = 3.64429609788807 | erot = 3.81929275612903 | epot = -13.0920608031207 | etot = -5.62847194910361 +699000 ekin = 3.64411727681169 | erot = 3.96826912309839 | epot = -13.2408583494292 | etot = -5.62847194951913 +700000 ekin = 3.61972386503995 | erot = 4.11779628938367 | epot = -13.3659921041098 | etot = -5.62847194968622 +701000 ekin = 3.57045543154956 | erot = 4.26605645148198 | epot = -13.4649838327663 | etot = -5.62847194973473 +702000 ekin = 3.49917622968027 | erot = 4.41037029523648 | epot = -13.5380184745267 | etot = -5.62847194960996 +703000 ekin = 3.41079978162148 | erot = 4.54773448504201 | epot = -13.5870062160415 | etot = -5.62847194937802 +704000 ekin = 3.31149657260329 | erot = 4.67560464111897 | epot = -13.6155731628048 | etot = -5.62847194908253 +705000 ekin = 3.2080790304827 | erot = 4.79162132907335 | epot = -13.6281723083369 | etot = -5.62847194878086 +706000 ekin = 3.10702043893943 | erot = 4.89365607518946 | epot = -13.6291484626722 | etot = -5.6284719485433 +707000 ekin = 3.01353531404712 | erot = 4.97967086427614 | epot = -13.6216781267622 | etot = -5.62847194843897 +708000 ekin = 2.93091332937569 | erot = 5.04739802062547 | epot = -13.6067832985163 | etot = -5.6284719485151 +709000 ekin = 2.86026033864142 | erot = 5.09399325394035 | epot = -13.5827255413543 | etot = -5.62847194877252 +710000 ekin = 2.80069789524477 | erot = 5.11589857289861 | epot = -13.545068417301 | etot = -5.62847194915761 +711000 ekin = 2.74994326389775 | erot = 5.10911210220021 | epot = -13.4875273156654 | etot = -5.62847194956741 +712000 ekin = 2.70509857008229 | erot = 5.06990681739858 | epot = -13.4034773373586 | etot = -5.62847194987772 +713000 ekin = 2.66343594223169 | erot = 4.99582282570971 | epot = -13.2877307179238 | etot = -5.62847194998245 +714000 ekin = 2.6229798284771 | erot = 4.88658411810223 | epot = -13.1380358964111 | etot = -5.62847194983175 +715000 ekin = 2.58275404739882 | erot = 4.74456650502127 | epot = -12.955792501868 | etot = -5.62847194944791 +716000 ekin = 2.54267933959134 | erot = 4.57461726456523 | epot = -12.7457685530667 | etot = -5.62847194891013 +717000 ekin = 2.50334691995156 | erot = 4.38348005444583 | epot = -12.5152989223949 | etot = -5.6284719479975 +718000 ekin = 2.46867182026079 | erot = 4.18280619287776 | epot = -12.2799499608795 | etot = -5.62847194774092 +719000 ekin = 2.44027484636896 | erot = 3.97913844269331 | epot = -12.0478852365523 | etot = -5.62847194748998 +720000 ekin = 2.41790751003703 | erot = 3.77617089292149 | epot = -11.8225503502079 | etot = -5.6284719472494 +721000 ekin = 2.40130900294611 | erot = 3.57751641362963 | epot = -11.6072973635973 | etot = -5.62847194702155 +722000 ekin = 2.39001969414016 | erot = 3.38620933334962 | epot = -11.4047009745045 | etot = -5.6284719470147 +723000 ekin = 2.38288808189959 | erot = 3.20447847595442 | epot = -11.2158385045713 | etot = -5.62847194671727 +724000 ekin = 2.3803813723149 | erot = 3.03585463084127 | epot = -11.0447079496027 | etot = -5.62847194644655 +725000 ekin = 2.3833490435995 | erot = 2.88343528869407 | epot = -10.8952562784996 | etot = -5.62847194620604 +726000 ekin = 2.39277988796305 | erot = 2.74974572521145 | epot = -10.7709975591759 | etot = -5.6284719460014 +727000 ekin = 2.40968215723269 | erot = 2.63676770299886 | epot = -10.67492180607 | etot = -5.62847194583841 +728000 ekin = 2.42515137988963 | erot = 2.54412147898368 | epot = -10.5977448182241 | etot = -5.62847195935075 +729000 ekin = 2.40297855332233 | erot = 2.51475999940565 | epot = -10.5462104921551 | etot = -5.62847193942709 +730000 ekin = 2.46310039276272 | erot = 2.54088838264026 | epot = -10.632460714378 | etot = -5.62847193897497 +731000 ekin = 2.53308642089727 | erot = 2.54954386940515 | epot = -10.7111022293682 | etot = -5.62847193906579 +732000 ekin = 2.61398262089544 | erot = 2.58024874599413 | epot = -10.8227033061636 | etot = -5.62847193927408 +733000 ekin = 2.70404858445632 | erot = 2.63167940195199 | epot = -10.9641999260514 | etot = -5.62847193964312 +734000 ekin = 2.80051950068967 | erot = 2.70132929839112 | epot = -11.1303207393002 | etot = -5.62847194021941 +735000 ekin = 2.89941283722633 | erot = 2.78510796762023 | epot = -11.3129927458789 | etot = -5.62847194103234 +736000 ekin = 2.99560133067232 | erot = 2.87741009015498 | epot = -11.5014833619209 | etot = -5.62847194109365 +737000 ekin = 3.08481605494955 | erot = 2.97524489359296 | epot = -11.6885328905225 | etot = -5.62847194198002 +738000 ekin = 3.16217862832009 | erot = 3.07317374868925 | epot = -11.8638243198073 | etot = -5.62847194279795 +739000 ekin = 3.22336037234166 | erot = 3.16493875121252 | epot = -12.0167710668997 | etot = -5.62847194334552 +740000 ekin = 3.26585131643273 | erot = 3.24522139629719 | epot = -12.1395446571587 | etot = -5.62847194442879 +741000 ekin = 3.28375382533968 | erot = 3.29991441187474 | epot = -12.212140181641 | etot = -5.62847194442657 +742000 ekin = 3.27631313182792 | erot = 3.32408611714212 | epot = -12.2288711929082 | etot = -5.62847194393818 +743000 ekin = 3.24737724842533 | erot = 3.32046927282599 | epot = -12.1963184644485 | etot = -5.62847194319719 +744000 ekin = 3.20210603655827 | erot = 3.29401551202302 | epot = -12.1245934909966 | etot = -5.62847194241536 +745000 ekin = 3.14567705942215 | erot = 3.25033567027571 | epot = -12.0244846714081 | etot = -5.62847194171029 +746000 ekin = 3.08279906327067 | erot = 3.19521988713644 | epot = -11.9064908912697 | etot = -5.62847194086257 +747000 ekin = 3.01768881789554 | erot = 3.13473855339626 | epot = -11.780899311672 | etot = -5.62847194038016 +748000 ekin = 2.95302867481637 | erot = 3.07321432169985 | epot = -11.6547149364592 | etot = -5.62847193994297 +749000 ekin = 2.89104396181994 | erot = 3.01469856721782 | epot = -11.534214468566 | etot = -5.62847193952823 +750000 ekin = 2.8337941746493 | erot = 2.96315742669507 | epot = -11.4254235404754 | etot = -5.62847193913108 +751000 ekin = 2.78329891313933 | erot = 2.92241777465506 | epot = -11.334188626555 | etot = -5.62847193876058 +752000 ekin = 2.74156846346743 | erot = 2.89600799329777 | epot = -11.2660483951996 | etot = -5.62847193843439 +753000 ekin = 2.71056677655963 | erot = 2.8869375345651 | epot = -11.2259762493015 | etot = -5.62847193817674 +754000 ekin = 2.69212502675219 | erot = 2.89743125957527 | epot = -11.218028224346 | etot = -5.62847193801851 +755000 ekin = 2.68776538375006 | erot = 2.92849871095324 | epot = -11.2447360327745 | etot = -5.62847193807121 +756000 ekin = 2.69845743043341 | erot = 2.97938409365368 | epot = -11.3063134623189 | etot = -5.62847193823178 +757000 ekin = 2.7245849642024 | erot = 3.04788425624735 | epot = -11.4009411590838 | etot = -5.628471938634 +758000 ekin = 2.76540921284501 | erot = 3.12962823281614 | epot = -11.5235093849758 | etot = -5.62847193931463 +759000 ekin = 2.81868342062832 | erot = 3.2179457539271 | epot = -11.6651011148134 | etot = -5.62847194025796 +760000 ekin = 2.88053746474593 | erot = 3.30429272398516 | epot = -11.8133021300751 | etot = -5.62847194134403 +761000 ekin = 2.94600007667602 | erot = 3.37947250551466 | epot = -11.9539445245137 | etot = -5.628471942323 +762000 ekin = 3.01037281077531 | erot = 3.43568700380028 | epot = -12.074531757463 | etot = -5.62847194288743 +763000 ekin = 3.07103775529337 | erot = 3.4688160008779 | epot = -12.1683256990123 | etot = -5.62847194284105 +764000 ekin = 3.1286639507601 | erot = 3.47975039716702 | epot = -12.2368862901611 | etot = -5.62847194223402 +765000 ekin = 3.18696433131214 | erot = 3.47390232188834 | epot = -12.2893385945311 | etot = -5.62847194133062 +766000 ekin = 3.25112146464065 | erot = 3.45917589108991 | epot = -12.3387692961781 | etot = -5.62847194044749 +767000 ekin = 3.3257732822072 | erot = 3.44357056062516 | epot = -12.3978157826508 | etot = -5.62847193981849 +768000 ekin = 3.41341833403058 | erot = 3.43342634990815 | epot = -12.4753166234905 | etot = -5.62847193955173 +769000 ekin = 3.51361597973961 | erot = 3.43258837752158 | epot = -12.5746762969179 | etot = -5.62847193965668 +770000 ekin = 3.62296220637373 | erot = 3.44225950985554 | epot = -12.69369365631 | etot = -5.6284719400807 +771000 ekin = 3.67754209930831 | erot = 3.42051682773995 | epot = -12.7265308948551 | etot = -5.62847196780683 +772000 ekin = 3.59351734147161 | erot = 3.35849685543844 | epot = -12.5804861304497 | etot = -5.62847193353968 +773000 ekin = 3.58504863518163 | erot = 3.48413941962712 | epot = -12.6976599880777 | etot = -5.62847193326899 +774000 ekin = 3.69556246730569 | erot = 3.75600381589561 | epot = -13.0800382519994 | etot = -5.62847196879806 +775000 ekin = 3.75799647075416 | erot = 3.87395641064186 | epot = -13.2604248539395 | etot = -5.62847197254345 +776000 ekin = 3.7651493109943 | erot = 3.89275295664149 | epot = -13.2863742403519 | etot = -5.62847197271613 +777000 ekin = 3.7485283802971 | erot = 3.88975944451916 | epot = -13.2667597971623 | etot = -5.62847197234605 +778000 ekin = 3.71300754115221 | erot = 3.86527182244794 | epot = -13.2067513352313 | etot = -5.62847197163116 +779000 ekin = 3.66665793168574 | erot = 3.82295167610353 | epot = -13.1180815783184 | etot = -5.62847197052915 +780000 ekin = 3.6197277323346 | erot = 3.76957330549218 | epot = -13.0177730071122 | etot = -5.62847196928545 +781000 ekin = 3.582762426071 | erot = 3.71368279728973 | epot = -12.9249171915596 | etot = -5.62847196819882 +782000 ekin = 3.56434384360535 | erot = 3.66344621659026 | epot = -12.8562620277053 | etot = -5.62847196750966 +783000 ekin = 3.56907083441011 | erot = 3.6245960139525 | epot = -12.8221388158157 | etot = -5.62847196745307 +784000 ekin = 3.5965557822763 | erot = 3.59908724274969 | epot = -12.824114992835 | etot = -5.62847196780897 +785000 ekin = 3.64263842921577 | erot = 3.58559579680112 | epot = -12.8567061945069 | etot = -5.62847196848997 +786000 ekin = 3.70061363597188 | erot = 3.58032714286029 | epot = -12.9094127481158 | etot = -5.62847196928365 +787000 ekin = 3.76290289549889 | erot = 3.5782784647877 | epot = -12.9696533303321 | etot = -5.62847197004554 +788000 ekin = 3.822306912577 | erot = 3.57432079318471 | epot = -13.0250996764347 | etot = -5.628471970673 +789000 ekin = 3.87288356010198 | erot = 3.5640275049411 | epot = -13.0653830361478 | etot = -5.62847197110472 +790000 ekin = 3.91054381117187 | erot = 3.54422213310747 | epot = -13.0832379155458 | etot = -5.62847197126644 +791000 ekin = 3.93344679988893 | erot = 3.51333982536365 | epot = -13.075258596435 | etot = -5.62847197118246 +792000 ekin = 3.94193166980327 | erot = 3.47142235433641 | epot = -13.0418259950432 | etot = -5.6284719709035 +793000 ekin = 3.9380533746213 | erot = 3.41982689800064 | epot = -12.9863522431252 | etot = -5.62847197050325 +794000 ekin = 3.92496167497727 | erot = 3.36081973432835 | epot = -12.9142533793578 | etot = -5.62847197005219 +795000 ekin = 3.90631843193004 | erot = 3.29713731787245 | epot = -12.8319277194087 | etot = -5.62847196960623 +796000 ekin = 3.88587920081752 | erot = 3.23158100763125 | epot = -12.7459321776508 | etot = -5.62847196920202 +797000 ekin = 3.86724402811157 | erot = 3.16668037608652 | epot = -12.6623963730587 | etot = -5.62847196886061 +798000 ekin = 3.85371944439479 | erot = 3.10446220687512 | epot = -12.5866536198586 | etot = -5.62847196858871 +799000 ekin = 3.84821326108177 | erot = 3.04637406837098 | epot = -12.5230592978372 | etot = -5.6284719683845 +800000 ekin = 3.85308746095944 | erot = 2.99338091096299 | epot = -12.4749403401633 | etot = -5.62847196824089 +801000 ekin = 3.8699474209389 | erot = 2.94620265026981 | epot = -12.4446220393607 | etot = -5.62847196815198 +802000 ekin = 3.89938743528548 | erot = 2.90559564184607 | epot = -12.4334550452488 | etot = -5.62847196811729 +803000 ekin = 3.94077451954891 | erot = 2.87255363125875 | epot = -12.4418001189476 | etot = -5.62847196813989 +804000 ekin = 3.99217445515592 | erot = 2.84833794113921 | epot = -12.4689843645178 | etot = -5.62847196822264 +805000 ekin = 4.05048829000735 | erot = 2.83432176411526 | epot = -12.513282022487 | etot = -5.62847196836439 +806000 ekin = 4.1117832972839 | erot = 2.83170980293985 | epot = -12.5719650687838 | etot = -5.62847196856007 +807000 ekin = 4.17172086372807 | erot = 2.84122318399144 | epot = -12.6414160165231 | etot = -5.62847196880358 +808000 ekin = 4.22595471203353 | erot = 2.86283161227628 | epot = -12.7172582934001 | etot = -5.62847196909029 +809000 ekin = 4.27041103452004 | erot = 2.89559061360523 | epot = -12.7944736175402 | etot = -5.62847196941492 +810000 ekin = 4.301435791566 | erot = 2.93761851640051 | epot = -12.8675262777331 | etot = -5.62847196976662 +811000 ekin = 4.31585912497783 | erot = 2.98622782360862 | epot = -12.9305589187105 | etot = -5.62847197012403 +812000 ekin = 4.31104963149467 | erot = 3.03819974723406 | epot = -12.9777213491839 | etot = -5.62847197045514 +813000 ekin = 4.28501152883215 | erot = 3.09015837072237 | epot = -13.0036418702754 | etot = -5.6284719707209 +814000 ekin = 4.23653530291243 | erot = 3.13897206730526 | epot = -13.0039793411017 | etot = -5.62847197088401 +815000 ekin = 4.16537042814435 | erot = 3.18209773847961 | epot = -12.9759401375431 | etot = -5.62847197091918 +816000 ekin = 4.07236517527975 | erot = 3.21779646423656 | epot = -12.9186336103346 | etot = -5.62847197081825 +817000 ekin = 3.95951977497419 | erot = 3.24518380277815 | epot = -12.8331755483459 | etot = -5.62847197059355 +818000 ekin = 3.82991762752959 | erot = 3.2641206689089 | epot = -12.7225102667152 | etot = -5.62847197027671 +819000 ekin = 3.6875335678 | erot = 3.27498902925681 | epot = -12.590994566957 | etot = -5.62847196990016 +820000 ekin = 3.5369910685457 | erot = 3.27842149112395 | epot = -12.4438845291767 | etot = -5.62847196950702 +821000 ekin = 3.38323613921468 | erot = 3.2750550219209 | epot = -12.2867631302651 | etot = -5.6284719691295 +822000 ekin = 3.23123737493016 | erot = 3.26537695384856 | epot = -12.1250862975651 | etot = -5.62847196878637 +823000 ekin = 3.08574116323705 | erot = 3.24970236700643 | epot = -11.9639154987256 | etot = -5.62847196848216 +824000 ekin = 2.95109919875176 | erot = 3.22828590308752 | epot = -11.8078570700471 | etot = -5.62847196820782 +825000 ekin = 2.83117167296028 | erot = 3.20152981124015 | epot = -11.6611734521495 | etot = -5.6284719679491 +826000 ekin = 2.72929448904333 | erot = 3.17021233059984 | epot = -11.5279787873359 | etot = -5.62847196769273 +827000 ekin = 2.64828540246515 | erot = 3.13564460982889 | epot = -11.4124019797295 | etot = -5.62847196743546 +828000 ekin = 2.59045268613421 | erot = 3.09968027912531 | epot = -11.3186049324479 | etot = -5.62847196718838 +829000 ekin = 2.55756748807352 | erot = 3.06454892080937 | epot = -11.2505883758597 | etot = -5.62847196697678 +830000 ekin = 2.55077388167199 | erot = 3.03254604907188 | epot = -11.2117918975783 | etot = -5.62847196683439 +831000 ekin = 2.57043725794491 | erot = 3.00566097499105 | epot = -11.2045701997298 | etot = -5.62847196679385 +832000 ekin = 2.61596870814794 | erot = 2.98524787981802 | epot = -11.2296885548432 | etot = -5.62847196687727 +833000 ekin = 2.68568117521223 | erot = 2.97182255724672 | epot = -11.2859756995487 | etot = -5.62847196708975 +834000 ekin = 2.77673677781702 | erot = 2.96502424361031 | epot = -11.3702329888454 | etot = -5.62847196741803 +835000 ekin = 2.88522063962288 | erot = 2.9637296524443 | epot = -11.4774222599016 | etot = -5.62847196783447 +836000 ekin = 3.00633984255775 | erot = 2.96626860594424 | epot = -11.6010804168059 | etot = -5.62847196830391 +837000 ekin = 3.13471078601861 | erot = 2.97067133313891 | epot = -11.7338540879496 | etot = -5.62847196879203 +838000 ekin = 3.2646797672635 | erot = 2.97489019159131 | epot = -11.8680419281255 | etot = -5.62847196927073 +839000 ekin = 3.39062361880175 | erot = 2.97696578967581 | epot = -11.9960613781968 | etot = -5.6284719697192 +840000 ekin = 3.50719613959126 | erot = 2.97513773551513 | epot = -12.1108058452302 | etot = -5.62847197012377 +841000 ekin = 3.60951430199109 | erot = 2.96792302741424 | epot = -12.2059092998777 | etot = -5.62847197047234 +842000 ekin = 3.69330308165686 | erot = 2.95419217585841 | epot = -12.2759672282673 | etot = -5.62847197075203 +843000 ekin = 3.75502927884949 | erot = 2.9332627309959 | epot = -12.3167639807914 | etot = -5.62847197094604 +844000 ekin = 3.79205095605746 | erot = 2.90501003413473 | epot = -12.3255329612267 | etot = -5.62847197103449 +845000 ekin = 3.8027882686221 | erot = 2.8699770846291 | epot = -12.3012373242501 | etot = -5.62847197099888 +846000 ekin = 3.78689078273148 | erot = 2.82944607301393 | epot = -12.244808826574 | etot = -5.62847197082858 +847000 ekin = 3.74534923688533 | erot = 2.78543388061856 | epot = -12.159255088031 | etot = -5.62847197052711 +848000 ekin = 3.6804896086744 | erot = 2.74058491294141 | epot = -12.0495464917325 | etot = -5.62847197011673 +849000 ekin = 3.59580402254821 | erot = 2.69795473541775 | epot = -11.922230727606 | etot = -5.62847196963999 +850000 ekin = 3.49561211007676 | erot = 2.66069826359753 | epot = -11.7847823428248 | etot = -5.62847196915048 +851000 ekin = 3.38460421182286 | erot = 2.63169879047586 | epot = -11.6447749710046 | etot = -5.62847196870583 +852000 ekin = 3.26735834651863 | erot = 2.6131910553037 | epot = -11.5090213701772 | etot = -5.62847196835484 +853000 ekin = 3.1479297086307 | erot = 2.60644046003564 | epot = -11.3828421367932 | etot = -5.62847196812688 +854000 ekin = 3.02961721531289 | erot = 2.61155167746747 | epot = -11.2696408608016 | etot = -5.62847196802129 +855000 ekin = 2.91497870693846 | erot = 2.62749311928185 | epot = -11.1709437942376 | etot = -5.62847196801727 +856000 ekin = 2.80592683699381 | erot = 2.6522972353592 | epot = -11.0866960404283 | etot = -5.62847196807532 +857000 ekin = 2.70394323168349 | erot = 2.68342637134629 | epot = -11.0158415711826 | etot = -5.62847196815284 +858000 ekin = 2.61028085083429 | erot = 2.71820874447232 | epot = -10.9569615635232 | etot = -5.6284719682166 +859000 ekin = 2.52608469749405 | erot = 2.75423459849491 | epot = -10.9087912642381 | etot = -5.62847196824915 +860000 ekin = 2.45241725402134 | erot = 2.78962480095101 | epot = -10.8705140232205 | etot = -5.62847196824819 +861000 ekin = 2.39021948389612 | erot = 2.82313150310554 | epot = -10.841822955225 | etot = -5.62847196822337 +862000 ekin = 2.340251296173 | erot = 2.85407946345532 | epot = -10.8228027278192 | etot = -5.62847196819083 +863000 ekin = 2.30304188908081 | erot = 2.88219277595577 | epot = -10.8137066332046 | etot = -5.62847196816805 +864000 ekin = 2.2788600614665 | erot = 2.90737073832822 | epot = -10.8147027679653 | etot = -5.62847196817059 +865000 ekin = 2.2677019732128 | erot = 2.92947677434014 | epot = -10.8256507157609 | etot = -5.62847196820794 +866000 ekin = 2.26929189380253 | erot = 2.94819404207217 | epot = -10.8459579041567 | etot = -5.62847196828196 +867000 ekin = 2.28309242314625 | erot = 2.96298089278676 | epot = -10.8745452843195 | etot = -5.6284719683865 +868000 ekin = 2.30832281806483 | erot = 2.97313399071666 | epot = -10.9099287772899 | etot = -5.62847196850837 +869000 ekin = 2.3439813526939 | erot = 2.97793980519836 | epot = -10.9503931265235 | etot = -5.62847196863129 +870000 ekin = 2.38886744866037 | erot = 2.97686809815983 | epot = -10.9942075155616 | etot = -5.62847196874142 +871000 ekin = 2.44159861914831 | erot = 2.96974175433695 | epot = -11.0398123423171 | etot = -5.62847196883185 +872000 ekin = 2.50061961716328 | erot = 2.95681803721471 | epot = -11.0859096232828 | etot = -5.62847196890485 +873000 ekin = 2.56420808255788 | erot = 2.93874614107009 | epot = -11.131426192598 | etot = -5.62847196897004 +874000 ekin = 2.63049127146519 | erot = 2.91641905848208 | epot = -11.1753822989849 | etot = -5.62847196903767 +875000 ekin = 2.69749664575342 | erot = 2.89079069092306 | epot = -11.2167593057862 | etot = -5.62847196910973 +876000 ekin = 2.76325741009686 | erot = 2.8627513866625 | epot = -11.2544807659345 | etot = -5.62847196917517 +877000 ekin = 2.82597857202693 | erot = 2.83312911739798 | epot = -11.2875796586343 | etot = -5.62847196920939 +878000 ekin = 2.88426506170993 | erot = 2.80282960162576 | epot = -11.3155666324696 | etot = -5.62847196913387 +879000 ekin = 2.93899285634575 | erot = 2.77402557834613 | epot = -11.3414904036006 | etot = -5.62847196890876 +880000 ekin = 2.99074429622813 | erot = 2.74904466485448 | epot = -11.3682609300216 | etot = -5.62847196893903 +881000 ekin = 3.03734869108279 | erot = 2.72816458176029 | epot = -11.3939852416205 | etot = -5.6284719687774 +882000 ekin = 3.07935286457197 | erot = 2.71303253602814 | epot = -11.4208573692109 | etot = -5.62847196861077 +883000 ekin = 3.11756797212926 | erot = 2.70517731930176 | epot = -11.4512172599084 | etot = -5.62847196847736 +884000 ekin = 3.15280252977214 | erot = 2.70569769686027 | epot = -11.4869721950348 | etot = -5.62847196840236 +885000 ekin = 3.18571613335284 | erot = 2.71504911614494 | epot = -11.5292372178974 | etot = -5.62847196839963 +886000 ekin = 3.21676773519078 | erot = 2.73290580120412 | epot = -11.5781455048685 | etot = -5.6284719684736 +887000 ekin = 3.24623562557229 | erot = 2.75806669144042 | epot = -11.6327742856409 | etot = -5.6284719686282 +888000 ekin = 3.27425942147032 | erot = 2.78837179695594 | epot = -11.6911031872933 | etot = -5.628471968867 +889000 ekin = 3.30086479023381 | erot = 2.82064068495549 | epot = -11.7499774443771 | etot = -5.62847196918781 +890000 ekin = 3.32596925008795 | erot = 2.85071439956357 | epot = -11.8051556192212 | etot = -5.62847196956963 +891000 ekin = 3.34941253378609 | erot = 2.87373382345107 | epot = -11.8516183271961 | etot = -5.62847196995895 +892000 ekin = 3.37107523704372 | erot = 2.88476437019953 | epot = -11.8843115775119 | etot = -5.62847197026867 +893000 ekin = 3.39111185250974 | erot = 2.87974242636685 | epot = -11.8993262492774 | etot = -5.6284719704008 +894000 ekin = 3.41023213065922 | erot = 2.85650829406247 | epot = -11.8952123950077 | etot = -5.62847197028603 +895000 ekin = 3.42987731018765 | erot = 2.81553499405435 | epot = -11.8738842741643 | etot = -5.6284719699223 +896000 ekin = 3.45214149125935 | erot = 2.76001213076308 | epot = -11.840625591404 | etot = -5.62847196938153 +897000 ekin = 3.47941735763162 | erot = 2.69521466352177 | epot = -11.8031039899337 | etot = -5.62847196878031 +898000 ekin = 3.51352962191391 | erot = 2.62737086743898 | epot = -11.7693724707582 | etot = -5.62847198140534 +899000 ekin = 3.4889391158018 | erot = 2.56291214107266 | epot = -11.6803232263264 | etot = -5.6284719694519 +900000 ekin = 3.45535689463325 | erot = 2.55015985204198 | epot = -11.6339887090223 | etot = -5.62847196234705 +901000 ekin = 3.50186288272102 | erot = 2.58894159326793 | epot = -11.7192764517631 | etot = -5.62847197577414 +902000 ekin = 3.56610213711289 | erot = 2.58196928739602 | epot = -11.7765433970572 | etot = -5.62847197254824 +903000 ekin = 3.62814875925392 | erot = 2.56232070451798 | epot = -11.818941436694 | etot = -5.62847197292212 +904000 ekin = 3.6911239480489 | erot = 2.55247638515041 | epot = -11.8720723066083 | etot = -5.62847197340901 +905000 ekin = 3.75091280495829 | erot = 2.54985569763339 | epot = -11.9292404765093 | etot = -5.62847197391758 +906000 ekin = 3.80322506634537 | erot = 2.55191272481867 | epot = -11.9836097655085 | etot = -5.62847197434447 +907000 ekin = 3.84434228809365 | erot = 2.55683360496833 | epot = -12.0296478676651 | etot = -5.62847197460312 +908000 ekin = 3.87190064076986 | erot = 2.56394104721273 | epot = -12.0643136626345 | etot = -5.62847197465188 +909000 ekin = 3.88547927133989 | erot = 2.57365301113712 | epot = -12.0876042569838 | etot = -5.6284719745068 +910000 ekin = 3.8868045064271 | erot = 2.58702435701482 | epot = -12.1023008376729 | etot = -5.62847197423097 +911000 ekin = 3.8795171994182 | erot = 2.60508796305688 | epot = -12.1130771363803 | etot = -5.62847197390526 +912000 ekin = 3.86859233340828 | erot = 2.6282770139044 | epot = -12.1253413209174 | etot = -5.62847197360469 +913000 ekin = 3.85955912988348 | erot = 2.65612234972595 | epot = -12.1441534529955 | etot = -5.62847197338611 +914000 ekin = 3.85765974078628 | erot = 2.68725904828248 | epot = -12.1733907617502 | etot = -5.6284719726814 +915000 ekin = 3.86988558920738 | erot = 2.72155496053172 | epot = -12.2199125225959 | etot = -5.62847197285679 +916000 ekin = 3.89721211216248 | erot = 2.75899199877689 | epot = -12.284676084202 | etot = -5.62847197326257 +917000 ekin = 3.9359730652043 | erot = 2.79756616812597 | epot = -12.3620112070326 | etot = -5.62847197370231 +918000 ekin = 3.98211349977169 | erot = 2.83523644148149 | epot = -12.445821915401 | etot = -5.62847197414779 +919000 ekin = 4.03109884777409 | erot = 2.86939983471048 | epot = -12.528970658063 | etot = -5.62847197557845 +920000 ekin = 4.07575007487009 | erot = 2.89203459574046 | epot = -12.596256646507 | etot = -5.6284719758965 +921000 ekin = 4.11121320929704 | erot = 2.89963706167902 | epot = -12.6393222476118 | etot = -5.62847197663572 +922000 ekin = 4.1294632990563 | erot = 2.89101491589761 | epot = -12.6489501918611 | etot = -5.62847197690717 +923000 ekin = 4.12574552361613 | erot = 2.86656720235584 | epot = -12.6207847028643 | etot = -5.62847197689231 +924000 ekin = 4.09806256320393 | erot = 2.82817437056367 | epot = -12.5547089103971 | etot = -5.62847197662951 +925000 ekin = 4.04683813531694 | erot = 2.77889166018884 | epot = -12.4542017717231 | etot = -5.62847197621732 +926000 ekin = 3.97415981117782 | erot = 2.7224048538106 | epot = -12.3250366407506 | etot = -5.62847197576223 +927000 ekin = 3.88290109709725 | erot = 2.66247239201842 | epot = -12.1738454644419 | etot = -5.62847197532623 +928000 ekin = 3.7761917256548 | erot = 2.60258196834984 | epot = -12.007245668911 | etot = -5.62847197490635 +929000 ekin = 3.65741733810739 | erot = 2.54590495841865 | epot = -11.8317942709844 | etot = -5.62847197445833 +930000 ekin = 3.53056331173308 | erot = 2.49545263003465 | epot = -11.6544879157075 | etot = -5.6284719739398 +931000 ekin = 3.40054525662893 | erot = 2.45429284446284 | epot = -11.4833100741212 | etot = -5.62847197302942 +932000 ekin = 3.27351307047684 | erot = 2.42812142496917 | epot = -11.330106468077 | etot = -5.62847197263094 +933000 ekin = 3.15479412561102 | erot = 2.4201742848095 | epot = -11.2034403826495 | etot = -5.62847197222898 +934000 ekin = 3.04934556977892 | erot = 2.43124949598185 | epot = -11.1090670376374 | etot = -5.62847197187662 +935000 ekin = 2.96178382525618 | erot = 2.4616517147387 | epot = -11.0519075116135 | etot = -5.62847197161859 +936000 ekin = 2.89581269227129 | erot = 2.51113391188306 | epot = -11.0354185756346 | etot = -5.62847197148024 +937000 ekin = 2.85385879398921 | erot = 2.57889786112038 | epot = -11.0612286265758 | etot = -5.62847197146621 +938000 ekin = 2.83694342931292 | erot = 2.66364816300849 | epot = -11.1290635638871 | etot = -5.6284719715657 +939000 ekin = 2.84476696223264 | erot = 2.76369076866162 | epot = -11.2369297026477 | etot = -5.6284719717534 +940000 ekin = 2.87595320507522 | erot = 2.87707538066995 | epot = -11.3815005577404 | etot = -5.62847197199521 +941000 ekin = 2.92838858222815 | erot = 3.001781599449 | epot = -11.5586421539293 | etot = -5.62847197225216 +942000 ekin = 2.99958691587109 | erot = 3.13593595718877 | epot = -11.763994845549 | etot = -5.62847197248919 +943000 ekin = 3.08701486204183 | erot = 3.27802584272535 | epot = -11.9935126774476 | etot = -5.62847197268037 +944000 ekin = 3.1865868732566 | erot = 3.42629435933061 | epot = -12.2413532064764 | etot = -5.6284719738892 +945000 ekin = 3.29120912267668 | erot = 3.57701253578978 | epot = -12.4966936328758 | etot = -5.62847197440937 +946000 ekin = 3.39621217514857 | erot = 3.72637389469715 | epot = -12.7510580448483 | etot = -5.62847197500261 +947000 ekin = 3.49687303174878 | erot = 3.8697732119292 | epot = -12.995118219371 | etot = -5.62847197569304 +948000 ekin = 3.58827211264809 | erot = 4.00151346864799 | epot = -13.2182575577786 | etot = -5.6284719764825 +949000 ekin = 3.66536645448257 | erot = 4.11475106047836 | epot = -13.4085894922954 | etot = -5.62847197733445 +950000 ekin = 3.72323941899585 | erot = 4.20180191649421 | epot = -13.5535133136576 | etot = -5.62847197816758 +951000 ekin = 3.75754185505713 | erot = 4.25489778055795 | epot = -13.6409116144757 | etot = -5.62847197886061 +952000 ekin = 3.76507381429301 | erot = 4.26734583348333 | epot = -13.6608916270522 | etot = -5.62847197927588 +953000 ekin = 3.74438822080447 | erot = 4.23487585148559 | epot = -13.6077360515863 | etot = -5.62847197929629 +954000 ekin = 3.6962524259717 | erot = 4.15681814968167 | epot = -13.481542554518 | etot = -5.62847197886462 +955000 ekin = 3.62380419842041 | erot = 4.03673171285917 | epot = -13.2890078892873 | etot = -5.62847197800776 +956000 ekin = 3.52555336244235 | erot = 3.88073804718687 | epot = -13.034763389267 | etot = -5.62847197963779 +957000 ekin = 3.39894638511365 | erot = 3.70474137308253 | epot = -12.7321597327766 | etot = -5.6284719745804 +958000 ekin = 3.27782878920333 | erot = 3.53760736955423 | epot = -12.4439081317149 | etot = -5.62847197295739 +959000 ekin = 3.17835028171983 | erot = 3.38602207388545 | epot = -12.1928443304165 | etot = -5.62847197481125 +960000 ekin = 3.0901908743556 | erot = 3.23509493203189 | epot = -11.95375778284 | etot = -5.62847197645248 +961000 ekin = 3.00426258859347 | erot = 3.08248133284665 | epot = -11.7152158969855 | etot = -5.62847197554535 +962000 ekin = 2.92693479517853 | erot = 2.94805480624185 | epot = -11.5034615767523 | etot = -5.6284719753319 +963000 ekin = 2.8597205524796 | erot = 2.83488454346027 | epot = -11.3230770709663 | etot = -5.6284719750264 +964000 ekin = 2.80427359141848 | erot = 2.74583973012051 | epot = -11.1785852963867 | etot = -5.62847197484775 +965000 ekin = 2.76170821784095 | erot = 2.68249826056695 | epot = -11.0726784532017 | etot = -5.62847197479375 +966000 ekin = 2.73254763714389 | erot = 2.64503832984035 | epot = -11.0060579418564 | etot = -5.62847197487214 +967000 ekin = 2.71665521989092 | erot = 2.6321892238601 | epot = -10.9773164188389 | etot = -5.62847197508786 +968000 ekin = 2.71315992408347 | erot = 2.6412436424263 | epot = -10.9828755419371 | etot = -5.62847197542729 +969000 ekin = 2.72046614640552 | erot = 2.66825860722398 | epot = -11.0171967294821 | etot = -5.62847197585261 +970000 ekin = 2.73639579050106 | erot = 2.70848274225803 | epot = -11.073350509069 | etot = -5.62847197630994 +971000 ekin = 2.75849383298582 | erot = 2.75695664288296 | epot = -11.1439224525279 | etot = -5.62847197665908 +972000 ekin = 2.78540546458208 | erot = 2.80984083848411 | epot = -11.2237182799979 | etot = -5.62847197693175 +973000 ekin = 2.81581409071763 | erot = 2.86412704852392 | epot = -11.3084131163579 | etot = -5.62847197711633 +974000 ekin = 2.84847995272243 | erot = 2.91762904371329 | epot = -11.3945809736423 | etot = -5.62847197720655 +975000 ekin = 2.88260770936881 | erot = 2.96920774279544 | epot = -11.4802874293687 | etot = -5.62847197720445 +976000 ekin = 2.90702473502672 | erot = 3.01964919216589 | epot = -11.5551459287789 | etot = -5.62847200158634 +977000 ekin = 2.82994036254706 | erot = 3.1046759626717 | epot = -11.5630883030682 | etot = -5.62847197784941 +978000 ekin = 2.82908362156413 | erot = 3.22546639399175 | epot = -11.6830220192733 | etot = -5.6284720037174 +979000 ekin = 2.83706100064163 | erot = 3.25481872957499 | epot = -11.7203517202847 | etot = -5.62847199006803 +980000 ekin = 2.8360134507332 | erot = 3.2704251144274 | epot = -11.7349105552639 | etot = -5.62847199010325 +981000 ekin = 2.82679467437289 | erot = 3.27908745930583 | epot = -11.7343541238234 | etot = -5.62847199014464 +982000 ekin = 2.8088945699671 | erot = 3.28090658178986 | epot = -11.718273141946 | etot = -5.62847199018903 +983000 ekin = 2.7820889855003 | erot = 3.27578646951999 | epot = -11.6863474452356 | etot = -5.62847199021531 +984000 ekin = 2.74660136776419 | erot = 3.26353952159829 | epot = -11.6386128795509 | etot = -5.62847199018845 +985000 ekin = 2.70333214303226 | erot = 3.24411390737367 | epot = -11.5759180404775 | etot = -5.62847199007155 +986000 ekin = 2.65408912608489 | erot = 3.21786526182798 | epot = -11.5004263777502 | etot = -5.62847198983735 +987000 ekin = 2.57871632965158 | erot = 3.17247279261011 | epot = -11.3796611165783 | etot = -5.62847199431663 +988000 ekin = 2.53018925254918 | erot = 3.15315339399415 | epot = -11.3118146484783 | etot = -5.62847200193499 +989000 ekin = 2.49566277860328 | erot = 3.1295211702859 | epot = -11.253655940825 | etot = -5.62847199193586 +990000 ekin = 2.46227182144369 | erot = 3.09741757416563 | epot = -11.1881613869902 | etot = -5.62847199138088 +991000 ekin = 2.44592298885099 | erot = 3.07158094651789 | epot = -11.1459759264869 | etot = -5.62847199111805 +992000 ekin = 2.4517428121109 | erot = 3.05611048124175 | epot = -11.1363252842705 | etot = -5.62847199091787 +993000 ekin = 2.48099671347122 | erot = 3.05281517837352 | epot = -11.1622838826089 | etot = -5.62847199076417 +994000 ekin = 2.53415669925148 | erot = 3.06359154112299 | epot = -11.2262202310529 | etot = -5.62847199067838 +995000 ekin = 2.6108885303282 | erot = 3.09015398312884 | epot = -11.3295145041275 | etot = -5.62847199067047 +996000 ekin = 2.71011819460966 | erot = 3.13378298490508 | epot = -11.4723731702567 | etot = -5.62847199074198 +997000 ekin = 2.8301560310209 | erot = 3.19515267532744 | epot = -11.6537806972411 | etot = -5.6284719908928 +998000 ekin = 2.96878571502403 | erot = 3.27423191202229 | epot = -11.8714896181783 | etot = -5.62847199113201 +999000 ekin = 3.12322522594026 | erot = 3.37022004592621 | epot = -12.1219172633527 | etot = -5.6284719914862 +1000000 ekin = 3.28990650543485 | erot = 3.48146010603352 | epot = -12.3998386034665 | etot = -5.62847199199813 + 1000000 0.14621807 -0.83009398 0.055104069 -0.56937076 4.8223733e-05 64000 +Loop time of 30.3066 on 1 procs for 1000000 steps with 16 atoms + +Performance: 28508.641 tau/day, 32996.112 timesteps/s +99.7% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 26.366 | 26.366 | 26.366 | 0.0 | 87.00 +Bond | 0.93995 | 0.93995 | 0.93995 | 0.0 | 3.10 +Neigh | 0.01081 | 0.01081 | 0.01081 | 0.0 | 0.04 +Comm | 0.34184 | 0.34184 | 0.34184 | 0.0 | 1.13 +Output | 0.14946 | 0.14946 | 0.14946 | 0.0 | 0.49 +Modify | 2.2187 | 2.2187 | 2.2187 | 0.0 | 7.32 +Other | | 0.2802 | | | 0.92 + +Nlocal: 16.0000 ave 16 max 16 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0.00000 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 106.000 ave 106 max 106 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 106 +Ave neighs/atom = 6.6250000 +Ave special neighs/atom = 3.7500000 +Neighbor list builds = 1000 +Dangerous builds = 0 + +write_data last_config.${number}.* nocoeff +write_data last_config.2.* nocoeff +System init for write_data ... +#write_restart last_config.${number}.* +Total wall time: 0:00:30 diff --git a/examples/PACKAGES/cgdna/examples/oxRNA2/duplex2/log.2Jul21.duplex2.g++.4 b/examples/PACKAGES/cgdna/examples/oxRNA2/duplex2/log.2Jul21.duplex2.g++.4 new file mode 100644 index 0000000000..a0f683b799 --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/oxRNA2/duplex2/log.2Jul21.duplex2.g++.4 @@ -0,0 +1,1182 @@ +LAMMPS (2 Jul 2021) +variable number equal 2 +variable ofreq equal 1000 +variable efreq equal 1000 +variable T equal 0.1 +variable rhos equal 0.5 + +units lj + +dimension 3 + +newton on + +boundary p p p + +atom_style hybrid bond ellipsoid oxdna +WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (../atom_vec_hybrid.cpp:157) +atom_modify sort 0 1.0 + +# Pair interactions require lists of neighbours to be calculated +neighbor 2.0 bin +neigh_modify every 1 delay 0 check yes + +read_data data.duplex2 +Reading data file ... + orthogonal box = (-20.000000 -20.000000 -20.000000) to (20.000000 20.000000 20.000000) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 16 atoms + reading velocities ... + 16 velocities + scanning bonds ... + 1 = max bonds/atom + 16 ellipsoids + reading bonds ... + 13 bonds +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 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 = 0.001 seconds + read_data CPU = 0.005 seconds + +set atom * mass 3.1575 +Setting atom values ... + 16 settings made for mass + +group all type 1 4 +16 atoms in group all + +# oxRNA2 bond interactions - FENE backbone +bond_style oxrna2/fene +bond_coeff * 2.0 0.25 0.761070781051 +special_bonds lj 0 1 1 +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 1 1 + special bond factors coul: 0 0 0 + 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 = 0.000 seconds + +# oxRNA2 pair interactions +pair_style hybrid/overlay oxrna2/excv oxrna2/stk oxrna2/hbond oxrna2/xstk oxrna2/coaxstk oxrna2/dh +pair_coeff * * oxrna2/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 +pair_coeff * * oxrna2/stk seqdep ${T} 1.40206 2.77 6.0 0.43 0.93 0.35 0.78 0.9 0 0.95 0.9 0 0.95 1.3 0 0.8 1.3 0 0.8 2.0 0.65 2.0 0.65 +pair_coeff * * oxrna2/stk seqdep 0.1 1.40206 2.77 6.0 0.43 0.93 0.35 0.78 0.9 0 0.95 0.9 0 0.95 1.3 0 0.8 1.3 0 0.8 2.0 0.65 2.0 0.65 +pair_coeff * * oxrna2/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 oxrna2/hbond seqdep 0.870439 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 oxrna2/hbond seqdep 0.870439 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 3 4 oxrna2/hbond seqdep 0.870439 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 * * oxrna2/xstk 59.9626 0.5 0.6 0.42 0.58 2.25 0.505 0.58 1.7 1.266 0.68 1.7 1.266 0.68 1.7 0.309 0.68 1.7 0.309 0.68 +pair_coeff * * oxrna2/coaxstk 80 0.5 0.6 0.42 0.58 2.0 2.592 0.65 1.3 0.151 0.8 0.9 0.685 0.95 0.9 0.685 0.95 2.0 -0.65 2.0 -0.65 +pair_coeff * * oxrna2/dh ${T} ${rhos} 1.02455 +pair_coeff * * oxrna2/dh 0.1 ${rhos} 1.02455 +pair_coeff * * oxrna2/dh 0.1 0.5 1.02455 + +# NVE ensemble +fix 1 all nve/asphere +#fix 2 all langevin ${T} ${T} 2.5 457145 angmom 10 + +timestep 1e-5 + +#comm_style tiled +fix 3 all balance 1000 1.03 shift xyz 10 1.03 +comm_modify cutoff 3.8 + +compute quat all property/atom quatw quati quatj quatk + +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}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump out all custom 1000 out.${number}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump out all custom 1000 out.2.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump_modify out sort id +dump_modify out format line "%d %d %d %22.15le %22.15le %22.15le %d %d %d %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le" + +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 = 4.3014979 + ghost atom cutoff = 4.3014979 + binsize = 2.150749, bins = 19 19 19 + 5 neighbor lists, perpetual/occasional/extra = 5 0 0 + (1) pair oxrna2/excv, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard + (2) pair oxrna2/hbond, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (3) pair oxrna2/xstk, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (4) pair oxrna2/coaxstk, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (5) pair oxrna2/dh, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +WARNING: Communication cutoff adjusted to 4.301497916929199 (../comm.cpp:739) +0 ekin = 2.70475393009871 | erot = 2.80172072918779 | epot = -11.1349465280232 | etot = -5.62847186873667 +Per MPI rank memory allocation (min/avg/max) = 9.328 | 9.357 | 9.442 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 0 0.12021129 -0.7299505 0.034016337 -0.52688704 5.1214421e-05 64000 +1000 ekin = 2.74425239815417 | erot = 2.79065458610893 | epot = -11.1633788526891 | etot = -5.62847186842597 +2000 ekin = 2.78841691867035 | erot = 2.77992540099535 | epot = -11.196814187725 | etot = -5.62847186805933 +3000 ekin = 2.83938215410022 | erot = 2.77185117591642 | epot = -11.2397051978034 | etot = -5.62847186778671 +4000 ekin = 2.89876217830263 | erot = 2.76816783884241 | epot = -11.295401884792 | etot = -5.62847186764698 +5000 ekin = 2.96742170720769 | erot = 2.76919345829435 | epot = -11.3650870331989 | etot = -5.62847186769689 +6000 ekin = 3.0456300737104 | erot = 2.77376672268248 | epot = -11.4478686641706 | etot = -5.62847186777773 +7000 ekin = 3.13407886898538 | erot = 2.78065913591457 | epot = -11.5432098726294 | etot = -5.62847186772942 +8000 ekin = 3.23400863287743 | erot = 2.78938863934858 | epot = -11.651869139893 | etot = -5.62847186766703 +9000 ekin = 3.34625998930258 | erot = 2.80019523753785 | epot = -11.7749270943235 | etot = -5.62847186748304 +10000 ekin = 3.47220350616334 | erot = 2.81464622815282 | epot = -11.9153216015116 | etot = -5.62847186719547 +11000 ekin = 3.61341090096018 | erot = 2.83541090219849 | epot = -12.0772936703879 | etot = -5.62847186722922 +12000 ekin = 3.76971728921063 | erot = 2.8651661044909 | epot = -12.26335526073 | etot = -5.62847186702843 +13000 ekin = 3.94105577714468 | erot = 2.90597306806356 | epot = -12.4755007121567 | etot = -5.62847186694845 +14000 ekin = 4.12730744896758 | erot = 2.95952862137381 | epot = -12.7153079373025 | etot = -5.62847186696111 +15000 ekin = 4.32776706381551 | erot = 3.02701108512252 | epot = -12.9832500158855 | etot = -5.62847186694746 +16000 ekin = 4.54139695680685 | erot = 3.10924468066178 | epot = -13.2791135046207 | etot = -5.62847186715204 +17000 ekin = 4.76575661763823 | erot = 3.20604355373091 | epot = -13.6002720389201 | etot = -5.62847186755097 +18000 ekin = 4.99700491214683 | erot = 3.31611869568265 | epot = -13.9415954758899 | etot = -5.62847186806045 +19000 ekin = 5.23048108112189 | erot = 3.43700077146759 | epot = -14.2959537213473 | etot = -5.62847186875782 +20000 ekin = 5.46074742513054 | erot = 3.564631560864 | epot = -14.6538508556015 | etot = -5.62847186960691 +21000 ekin = 5.68087058007131 | erot = 3.69256776681711 | epot = -15.0019102179231 | etot = -5.62847187103466 +22000 ekin = 5.88327619983871 | erot = 3.81252322503551 | epot = -15.3242712967755 | etot = -5.62847187190129 +23000 ekin = 6.0624997995198 | erot = 3.91720950057663 | epot = -15.6081811728146 | etot = -5.62847187271817 +24000 ekin = 6.21449712377425 | erot = 4.00104081543171 | epot = -15.8440098121103 | etot = -5.62847187290434 +25000 ekin = 6.3385327780924 | erot = 4.0618454261987 | epot = -16.0288500769827 | etot = -5.62847187269156 +26000 ekin = 6.43627737186995 | erot = 4.10076278430832 | epot = -16.1655120283937 | etot = -5.6284718722154 +27000 ekin = 6.5109244797201 | erot = 4.12134483746799 | epot = -16.2607411888239 | etot = -5.62847187163586 +28000 ekin = 6.56622100976664 | erot = 4.12827111510807 | epot = -16.3229639959505 | etot = -5.62847187107581 +29000 ekin = 6.60587340002374 | erot = 4.12622173833892 | epot = -16.360567008949 | etot = -5.62847187058635 +30000 ekin = 6.63335580501809 | erot = 4.11921545444646 | epot = -16.3810431296792 | etot = -5.62847187021468 +31000 ekin = 6.65211888589251 | erot = 4.10999678317526 | epot = -16.3905875389831 | etot = -5.62847186991536 +32000 ekin = 6.66584763664854 | erot = 4.10024297795098 | epot = -16.3945624842071 | etot = -5.62847186960759 +33000 ekin = 6.67923227191011 | erot = 4.09129207413365 | epot = -16.398996215263 | etot = -5.62847186921928 +34000 ekin = 6.69756137216815 | erot = 4.08414768607665 | epot = -16.4101809271346 | etot = -5.62847186888976 +35000 ekin = 6.72589628312065 | erot = 4.07950228497949 | epot = -16.4338704366877 | etot = -5.62847186858755 +36000 ekin = 6.76908557113698 | erot = 4.0777861549211 | epot = -16.4753435944362 | etot = -5.6284718683781 +37000 ekin = 6.83097506213388 | erot = 4.07899014040665 | epot = -16.5384370708783 | etot = -5.62847186833779 +38000 ekin = 6.91354703253156 | erot = 4.08242106390417 | epot = -16.6244399649597 | etot = -5.62847186852393 +39000 ekin = 7.01626065739817 | erot = 4.08652171942786 | epot = -16.7312542457771 | etot = -5.6284718689511 +40000 ekin = 7.13573792258313 | erot = 4.08884404540005 | epot = -16.8530538375758 | etot = -5.62847186959263 +41000 ekin = 7.26614194134498 | erot = 4.08627042537768 | epot = -16.9808842370343 | etot = -5.62847187031167 +42000 ekin = 7.40051154120571 | erot = 4.07546023443102 | epot = -17.1044436466276 | etot = -5.62847187099089 +43000 ekin = 7.53157437143672 | erot = 4.0534465535964 | epot = -17.2134927965847 | etot = -5.62847187155159 +44000 ekin = 7.65268317567628 | erot = 4.01819177227234 | epot = -17.2993468198231 | etot = -5.62847187187447 +45000 ekin = 7.75845343306873 | erot = 3.96898510895774 | epot = -17.3559104142063 | etot = -5.62847187217984 +46000 ekin = 7.84504377034629 | erot = 3.90454903064794 | epot = -17.3780646733314 | etot = -5.62847187233718 +47000 ekin = 7.91002390820623 | erot = 3.82478596555196 | epot = -17.3632817459104 | etot = -5.62847187215216 +48000 ekin = 7.95195705456504 | erot = 3.73154439390004 | epot = -17.3119733204126 | etot = -5.62847187194749 +49000 ekin = 7.97001825706871 | erot = 3.62752007295044 | epot = -17.2260102016182 | etot = -5.62847187159909 +50000 ekin = 7.9637575670044 | erot = 3.51726958365106 | epot = -17.109499021545 | etot = -5.62847187088959 +51000 ekin = 7.93280761300456 | erot = 3.40827188497834 | epot = -16.969551368803 | etot = -5.62847187082012 +52000 ekin = 7.87656811744214 | erot = 3.30207418532534 | epot = -16.8071141735587 | etot = -5.6284718707912 +53000 ekin = 7.79531012541934 | erot = 3.19839984815412 | epot = -16.6221818441148 | etot = -5.62847187054138 +54000 ekin = 7.68952609570367 | erot = 3.09980185481821 | epot = -16.4177998208248 | etot = -5.62847187030292 +55000 ekin = 7.55966222141132 | erot = 3.00897426989536 | epot = -16.1971083614502 | etot = -5.62847187014355 +56000 ekin = 7.40594124508039 | erot = 2.92802865182261 | epot = -15.9624417669777 | etot = -5.62847187007472 +57000 ekin = 7.22816598142029 | erot = 2.85836584281794 | epot = -15.7150036943485 | etot = -5.62847187011027 +58000 ekin = 7.02573051397645 | erot = 2.80066522322036 | epot = -15.45486760742 | etot = -5.62847187022319 +59000 ekin = 6.80455077165157 | erot = 2.7565194471203 | epot = -15.189542086097 | etot = -5.62847186732517 +60000 ekin = 6.57760251691547 | erot = 2.7273150167873 | epot = -14.9333893991697 | etot = -5.62847186546698 +61000 ekin = 5.99884053190185 | erot = 2.65010269791718 | epot = -14.2774150331167 | etot = -5.62847180329769 +62000 ekin = 5.82217958652088 | erot = 2.65058478195147 | epot = -14.1012361774588 | etot = -5.62847180898641 +63000 ekin = 6.00993174210273 | erot = 2.71143483466408 | epot = -14.3498384845185 | etot = -5.6284719077517 +64000 ekin = 5.85096985050391 | erot = 2.71173917624715 | epot = -14.1911809366075 | etot = -5.6284719098564 +65000 ekin = 5.67959801442757 | erot = 2.70731630130143 | epot = -14.0153862253962 | etot = -5.62847190966722 +66000 ekin = 5.49812382731728 | erot = 2.69646895132484 | epot = -13.8230646880628 | etot = -5.62847190942073 +67000 ekin = 5.3101118875317 | erot = 2.67901331172375 | epot = -13.617597108258 | etot = -5.62847190900257 +68000 ekin = 5.11964229582613 | erot = 2.65622197273387 | epot = -13.4043361770524 | etot = -5.62847190849237 +69000 ekin = 4.9306797520788 | erot = 2.63014135225676 | epot = -13.1892930124926 | etot = -5.628471908157 +70000 ekin = 4.74697386617514 | erot = 2.60347312706288 | epot = -12.9789189008747 | etot = -5.62847190763669 +71000 ekin = 4.572221332596 | erot = 2.57971589798913 | epot = -12.7804091377441 | etot = -5.62847190715895 +72000 ekin = 4.40959648507817 | erot = 2.56228295922475 | epot = -12.6003513510612 | etot = -5.62847190675832 +73000 ekin = 4.26170009573942 | erot = 2.55406076080096 | epot = -12.4442327629946 | etot = -5.62847190645423 +74000 ekin = 4.13052949790859 | erot = 2.55713155841153 | epot = -12.3161329625864 | etot = -5.62847190626624 +75000 ekin = 4.01588192828932 | erot = 2.56608801434133 | epot = -12.2104419139905 | etot = -5.62847197135984 +76000 ekin = 3.95904625854654 | erot = 2.44184942386114 | epot = -12.0293675901703 | etot = -5.62847190776259 +77000 ekin = 4.0275596026641 | erot = 2.46007159499047 | epot = -12.1161031098037 | etot = -5.6284719121491 +78000 ekin = 3.9878543994386 | erot = 2.49596945534603 | epot = -12.1122957670964 | etot = -5.62847191231177 +79000 ekin = 3.96575767721472 | erot = 2.54200842335453 | epot = -12.1362380131152 | etot = -5.62847191254597 +80000 ekin = 3.95961954869597 | erot = 2.59604589435596 | epot = -12.1841373558848 | etot = -5.62847191283286 +81000 ekin = 3.96734100032382 | erot = 2.65577062232351 | epot = -12.2515835357815 | etot = -5.62847191313418 +82000 ekin = 3.98651997822157 | erot = 2.71892569307082 | epot = -12.3339175847228 | etot = -5.62847191343037 +83000 ekin = 4.01459300302775 | erot = 2.78352190390193 | epot = -12.4265868206356 | etot = -5.62847191370596 +84000 ekin = 4.04956210608577 | erot = 2.84796629664412 | epot = -12.526000316534 | etot = -5.62847191380416 +85000 ekin = 4.09049341026886 | erot = 2.91104365381092 | epot = -12.6300089781176 | etot = -5.62847191403783 +86000 ekin = 4.13484812560062 | erot = 2.97201165419077 | epot = -12.73533169402 | etot = -5.62847191422856 +87000 ekin = 4.18003829184662 | erot = 3.03078479878272 | epot = -12.8392950049949 | etot = -5.62847191436551 +88000 ekin = 4.22360704724742 | erot = 3.08796574000306 | epot = -12.9400447016996 | etot = -5.62847191444908 +89000 ekin = 4.26326024607327 | erot = 3.14481288279466 | epot = -13.0365450433352 | etot = -5.62847191446729 +90000 ekin = 4.29588111790616 | erot = 3.20341713776991 | epot = -13.1277701703293 | etot = -5.62847191465319 +91000 ekin = 4.3169778457781 | erot = 3.26736040230132 | epot = -13.2128101626449 | etot = -5.62847191456548 +92000 ekin = 4.32507837347573 | erot = 3.33931601944534 | epot = -13.2928663075893 | etot = -5.6284719146682 +93000 ekin = 4.31872212432187 | erot = 3.42036541916748 | epot = -13.3675594581769 | etot = -5.62847191468757 +94000 ekin = 4.29660005793282 | erot = 3.51205694754371 | epot = -13.437128920153 | etot = -5.62847191467648 +95000 ekin = 4.2578902183883 | erot = 3.61606475666805 | epot = -13.502426889666 | etot = -5.62847191460968 +96000 ekin = 4.20253661926488 | erot = 3.73412422729619 | epot = -13.5651327610301 | etot = -5.62847191446908 +97000 ekin = 4.13146529060003 | erot = 3.86803037439249 | epot = -13.6279675793406 | etot = -5.62847191434809 +98000 ekin = 4.0466907197534 | erot = 4.01885670334675 | epot = -13.6940193371939 | etot = -5.62847191409377 +99000 ekin = 3.95128630061884 | erot = 4.18772840013401 | epot = -13.7674866145611 | etot = -5.62847191380829 +100000 ekin = 3.84921784883048 | erot = 4.37558821791212 | epot = -13.8532779802859 | etot = -5.62847191354332 +101000 ekin = 3.74501223923274 | erot = 4.58258429231713 | epot = -13.9560684449129 | etot = -5.62847191336305 +102000 ekin = 3.64330024870541 | erot = 4.80764134110039 | epot = -14.0794135031357 | etot = -5.62847191332989 +103000 ekin = 3.54831662006243 | erot = 5.04811575607467 | epot = -14.2249042896159 | etot = -5.6284719134788 +104000 ekin = 3.46349772064897 | erot = 5.29960820358415 | epot = -14.3915778382021 | etot = -5.62847191396902 +105000 ekin = 3.39136254536227 | erot = 5.55507704359958 | epot = -14.5749115034236 | etot = -5.62847191446178 +106000 ekin = 3.33356403744364 | erot = 5.80718759324905 | epot = -14.7692235454826 | etot = -5.62847191478986 +107000 ekin = 3.29209861353655 | erot = 6.04906687386722 | epot = -14.9696374027439 | etot = -5.62847191534016 +108000 ekin = 3.26748487341063 | erot = 6.27418243659677 | epot = -15.1701392258614 | etot = -5.62847191585405 +109000 ekin = 3.25930506886559 | erot = 6.47585417244282 | epot = -15.3636311580676 | etot = -5.62847191675918 +110000 ekin = 3.26568272829054 | erot = 6.64602097207877 | epot = -15.5401756176968 | etot = -5.62847191732745 +111000 ekin = 3.28520059172576 | erot = 6.77857539600264 | epot = -15.6922479055247 | etot = -5.62847191779634 +112000 ekin = 3.3165931570739 | erot = 6.86862760563878 | epot = -15.8136926809227 | etot = -5.62847191821005 +113000 ekin = 3.35860144230889 | erot = 6.91335224014739 | epot = -15.900425600655 | etot = -5.62847191819877 +114000 ekin = 3.41073468124636 | erot = 6.91406610981113 | epot = -15.9532727088316 | etot = -5.62847191777412 +115000 ekin = 3.4738153153424 | erot = 6.87643065686312 | epot = -15.9787178894052 | etot = -5.62847191719965 +116000 ekin = 3.54886437558739 | erot = 6.80711139529042 | epot = -15.9844476879559 | etot = -5.62847191707807 +117000 ekin = 3.6346740920492 | erot = 6.71320827683535 | epot = -15.9763542854612 | etot = -5.62847191657669 +118000 ekin = 3.72815555523539 | erot = 6.60276001485545 | epot = -15.9593874864252 | etot = -5.62847191633435 +119000 ekin = 3.82420980363907 | erot = 6.48288858478273 | epot = -15.9355703049684 | etot = -5.62847191654662 +120000 ekin = 3.91797748357213 | erot = 6.35662792089871 | epot = -15.9030773212275 | etot = -5.62847191675663 +121000 ekin = 4.00591742044035 | erot = 6.22468993027106 | epot = -15.8590792676429 | etot = -5.62847191693151 +122000 ekin = 4.08550270322373 | erot = 6.08676575288936 | epot = -15.8007403736371 | etot = -5.62847191752405 +123000 ekin = 4.15433540908386 | erot = 5.94071572290405 | epot = -15.7235230494649 | etot = -5.62847191747701 +124000 ekin = 4.21272085203614 | erot = 5.78590733869508 | epot = -15.6271001078557 | etot = -5.6284719171245 +125000 ekin = 4.26325970413196 | erot = 5.62467373686651 | epot = -15.516405357524 | etot = -5.62847191652555 +126000 ekin = 4.30880597980506 | erot = 5.46113290467189 | epot = -15.3984108007457 | etot = -5.62847191626874 +127000 ekin = 4.35136313111005 | erot = 5.29960307371424 | epot = -15.2794381205816 | etot = -5.62847191575727 +128000 ekin = 4.39391383900459 | erot = 5.14386269106717 | epot = -15.1662484454472 | etot = -5.62847191537548 +129000 ekin = 4.43858036063586 | erot = 4.99693296064756 | epot = -15.063985236396 | etot = -5.62847191511256 +130000 ekin = 4.48619887382442 | erot = 4.86092637377928 | epot = -14.9755971627238 | etot = -5.62847191512005 +131000 ekin = 4.53629967746003 | erot = 4.73552279955476 | epot = -14.9002943921691 | etot = -5.62847191515434 +132000 ekin = 4.58794392436637 | erot = 4.62012473201875 | epot = -14.8365405715596 | etot = -5.62847191517451 +133000 ekin = 4.63977927970742 | erot = 4.51475331813938 | epot = -14.7830045130149 | etot = -5.62847191516808 +134000 ekin = 4.69096227444516 | erot = 4.41936571520089 | epot = -14.7387999047806 | etot = -5.62847191513459 +135000 ekin = 4.74083332631942 | erot = 4.33399770983613 | epot = -14.7033029512362 | etot = -5.62847191508068 +136000 ekin = 4.78901374177283 | erot = 4.25873574864789 | epot = -14.6762214054318 | etot = -5.62847191501111 +137000 ekin = 4.83519033966162 | erot = 4.19345584709291 | epot = -14.6571181018627 | etot = -5.62847191510818 +138000 ekin = 4.87857190019152 | erot = 4.13759960010489 | epot = -14.6446434153638 | etot = -5.62847191506744 +139000 ekin = 4.91933904268544 | erot = 4.0904184140816 | epot = -14.6382293717798 | etot = -5.62847191501277 +140000 ekin = 4.95802132610631 | erot = 4.05108530565791 | epot = -14.6375785467323 | etot = -5.62847191496811 +141000 ekin = 4.9951992325528 | erot = 4.01864210163659 | epot = -14.6423132491261 | etot = -5.62847191493669 +142000 ekin = 5.03134031865334 | erot = 3.99210960072494 | epot = -14.6519218343061 | etot = -5.62847191492781 +143000 ekin = 5.06663282814571 | erot = 3.97056100872286 | epot = -14.6656657518145 | etot = -5.62847191494595 +144000 ekin = 5.1008800325395 | erot = 3.95318385936693 | epot = -14.6825358068965 | etot = -5.62847191499005 +145000 ekin = 5.1334772861941 | erot = 3.93933318432695 | epot = -14.7012823855755 | etot = -5.62847191505442 +146000 ekin = 5.16346418937044 | erot = 3.92856945833611 | epot = -14.720505562837 | etot = -5.62847191513042 +147000 ekin = 5.18962884502134 | erot = 3.9206777897014 | epot = -14.7387785499319 | etot = -5.62847191520911 +148000 ekin = 5.2106363010507 | erot = 3.91566839447809 | epot = -14.7547766108109 | etot = -5.62847191528212 +149000 ekin = 5.22515818277351 | erot = 3.91376203384954 | epot = -14.7673921319656 | etot = -5.62847191534254 +150000 ekin = 5.23199081771494 | erot = 3.91536756918854 | epot = -14.7758303022877 | etot = -5.62847191538422 +151000 ekin = 5.23025857434957 | erot = 3.92102977399531 | epot = -14.77976026373 | etot = -5.62847191538508 +152000 ekin = 5.21970456277706 | erot = 3.93136599417266 | epot = -14.7795424723193 | etot = -5.62847191536957 +153000 ekin = 5.2002071564403 | erot = 3.94729684642943 | epot = -14.7759759181576 | etot = -5.6284719152879 +154000 ekin = 5.17219962280996 | erot = 3.96989664945337 | epot = -14.7705681875102 | etot = -5.62847191524685 +155000 ekin = 5.13597939415306 | erot = 4.00025654377787 | epot = -14.7647078530828 | etot = -5.62847191515191 +156000 ekin = 5.09227456538914 | erot = 4.03969792967755 | epot = -14.7604444100926 | etot = -5.62847191502592 +157000 ekin = 5.04214374655936 | erot = 4.08965648366256 | epot = -14.7602721451216 | etot = -5.62847191489972 +158000 ekin = 4.98664076893846 | erot = 4.15175637520506 | epot = -14.7668690589136 | etot = -5.62847191477007 +159000 ekin = 4.92656708226507 | erot = 4.22693785976582 | epot = -14.7819768568014 | etot = -5.62847191477047 +160000 ekin = 4.86235166665126 | erot = 4.31524574981647 | epot = -14.806069331353 | etot = -5.62847191488528 +161000 ekin = 4.79340744408557 | erot = 4.416341921556 | epot = -14.8382212806378 | etot = -5.62847191499627 +162000 ekin = 4.71931679137333 | erot = 4.52911647420225 | epot = -14.8769051807431 | etot = -5.62847191516748 +163000 ekin = 4.63965178838048 | erot = 4.65170333188668 | epot = -14.9198270356121 | etot = -5.6284719153449 +164000 ekin = 4.55406399624436 | erot = 4.78166301740298 | epot = -14.9641989292971 | etot = -5.62847191564972 +165000 ekin = 4.46213996067539 | erot = 4.91530272158878 | epot = -15.0059145982053 | etot = -5.62847191594116 +166000 ekin = 4.36388109534925 | erot = 5.04805357548584 | epot = -15.0404065870411 | etot = -5.62847191620604 +167000 ekin = 4.25995046842459 | erot = 5.17511068522271 | epot = -15.0635330700697 | etot = -5.62847191642238 +168000 ekin = 4.15154354282114 | erot = 5.29182746831928 | epot = -15.0718429277122 | etot = -5.62847191657175 +169000 ekin = 4.04026084727441 | erot = 5.3941174772812 | epot = -15.0628502412098 | etot = -5.62847191665417 +170000 ekin = 3.92797723838258 | erot = 5.47890367159942 | epot = -15.0353528265935 | etot = -5.6284719166115 +171000 ekin = 3.81680551395721 | erot = 5.54460219961178 | epot = -14.9898796300184 | etot = -5.62847191644944 +172000 ekin = 3.70912194360758 | erot = 5.59119877272731 | epot = -14.9287926324942 | etot = -5.62847191615928 +173000 ekin = 3.60767008609852 | erot = 5.62020496676055 | epot = -14.8563469686152 | etot = -5.62847191575613 +174000 ekin = 3.51593123142554 | erot = 5.63484613588133 | epot = -14.7792492818548 | etot = -5.6284719145479 +175000 ekin = 3.43946966413739 | erot = 5.64148825119155 | epot = -14.7094298295804 | etot = -5.62847191425149 +176000 ekin = 3.38149964339891 | erot = 5.6430458497967 | epot = -14.6530174072212 | etot = -5.62847191402558 +177000 ekin = 3.34426304280215 | erot = 5.64075589500621 | epot = -14.6134908517385 | etot = -5.62847191393013 +178000 ekin = 3.32907821318033 | erot = 5.63429171925419 | epot = -14.5918418466202 | etot = -5.62847191418564 +179000 ekin = 3.33553286829273 | erot = 5.62088708741604 | epot = -14.5848918700473 | etot = -5.62847191433852 +180000 ekin = 3.36333384277191 | erot = 5.59827011329303 | epot = -14.590075870683 | etot = -5.62847191461804 +181000 ekin = 3.41118322744655 | erot = 5.56369949232961 | epot = -14.6033546347484 | etot = -5.62847191497222 +182000 ekin = 3.47666657813902 | erot = 5.51442909119503 | epot = -14.6195675846756 | etot = -5.62847191534156 +183000 ekin = 3.55646627297111 | erot = 5.44847615754871 | epot = -14.6334143461261 | etot = -5.62847191560626 +184000 ekin = 3.64671110623897 | erot = 5.36528131962616 | epot = -14.640464341691 | etot = -5.62847191582585 +185000 ekin = 3.74294243854247 | erot = 5.26596644090226 | epot = -14.6373807953582 | etot = -5.62847191591345 +186000 ekin = 3.84064021177418 | erot = 5.15359326679018 | epot = -14.6227053944206 | etot = -5.62847191585622 +187000 ekin = 3.93563840595006 | erot = 5.03296537332503 | epot = -14.5970756949485 | etot = -5.6284719156734 +188000 ekin = 4.02444308409283 | erot = 4.9100420520266 | epot = -14.5629570515404 | etot = -5.62847191542098 +189000 ekin = 4.10437481570283 | erot = 4.7910115792601 | epot = -14.5238583101452 | etot = -5.62847191518223 +190000 ekin = 4.17348832619954 | erot = 4.68117061833095 | epot = -14.4831308595836 | etot = -5.62847191505311 +191000 ekin = 4.23028845394395 | erot = 4.58386192798856 | epot = -14.4426222970226 | etot = -5.62847191509009 +192000 ekin = 4.27358054060601 | erot = 4.49984530057589 | epot = -14.4018977564793 | etot = -5.62847191529744 +193000 ekin = 4.24592911993781 | erot = 4.46741799187734 | epot = -14.3418190226914 | etot = -5.62847191087623 +194000 ekin = 4.19994174150889 | erot = 4.47173701960747 | epot = -14.3001506793675 | etot = -5.62847191825111 +195000 ekin = 4.19981139522167 | erot = 4.40365513590425 | epot = -14.2319384423494 | etot = -5.62847191122347 +196000 ekin = 4.18831859749938 | erot = 4.32821378408642 | epot = -14.1450042928957 | etot = -5.62847191130989 +197000 ekin = 4.16445522600488 | erot = 4.24686919663485 | epot = -14.0397963337834 | etot = -5.62847191114363 +198000 ekin = 4.13074920372959 | erot = 4.15919636754691 | epot = -13.9184174820247 | etot = -5.62847191074822 +199000 ekin = 4.090620747362 | erot = 4.06700829109956 | epot = -13.7861009486921 | etot = -5.62847191023056 +200000 ekin = 4.04792338687239 | erot = 3.97356549445473 | epot = -13.6499607909712 | etot = -5.62847190964408 +201000 ekin = 4.00668244919821 | erot = 3.88277215509106 | epot = -13.5179265133916 | etot = -5.62847190910236 +202000 ekin = 3.97063392471778 | erot = 3.79828207702214 | epot = -13.3973879104115 | etot = -5.62847190867159 +203000 ekin = 3.94283665189439 | erot = 3.72290259923884 | epot = -13.2942111595191 | etot = -5.62847190838588 +204000 ekin = 3.92540743372219 | erot = 3.65835216262476 | epot = -13.2122315045971 | etot = -5.62847190825017 +205000 ekin = 3.91946432177371 | erot = 3.60562062221005 | epot = -13.1535568521725 | etot = -5.62847190818872 +206000 ekin = 3.92515912499502 | erot = 3.56510062726653 | epot = -13.1187316605161 | etot = -5.6284719082546 +207000 ekin = 3.94166066189654 | erot = 3.53643554885135 | epot = -13.1065681191291 | etot = -5.62847190838122 +208000 ekin = 3.96741904659715 | erot = 3.51909285319014 | epot = -13.1149838083229 | etot = -5.62847190853559 +209000 ekin = 3.99456273872698 | erot = 3.5008331585032 | epot = -13.12386780659 | etot = -5.62847190935983 +210000 ekin = 4.04796401860469 | erot = 3.49168954890946 | epot = -13.1681254815403 | etot = -5.62847191402609 +211000 ekin = 4.09773342716023 | erot = 3.49304812012899 | epot = -13.2192534546349 | etot = -5.62847190734564 +212000 ekin = 4.14205596974386 | erot = 3.50221111647849 | epot = -13.2727389936889 | etot = -5.6284719074666 +213000 ekin = 4.18461227969266 | erot = 3.51992604962424 | epot = -13.3330102373235 | etot = -5.62847190800659 +214000 ekin = 4.22291801221032 | erot = 3.54318058637976 | epot = -13.3945705067397 | etot = -5.62847190814961 +215000 ekin = 4.25639069944069 | erot = 3.57018634832968 | epot = -13.455048956007 | etot = -5.6284719082366 +216000 ekin = 4.28517056130797 | erot = 3.59920416165413 | epot = -13.5128466312808 | etot = -5.62847190831865 +217000 ekin = 4.30951457891379 | erot = 3.62862634730599 | epot = -13.5666128346089 | etot = -5.62847190838914 +218000 ekin = 4.33022749097613 | erot = 3.65639118247648 | epot = -13.6150905819321 | etot = -5.62847190847947 +219000 ekin = 4.34822739188836 | erot = 3.680156611218 | epot = -13.65685591169 | etot = -5.62847190858365 +220000 ekin = 4.36437280258431 | erot = 3.69755509928772 | epot = -13.6903998105179 | etot = -5.62847190864584 +221000 ekin = 4.37954317243519 | erot = 3.70660976824559 | epot = -13.7146248493731 | etot = -5.62847190869237 +222000 ekin = 4.39451292717191 | erot = 3.70596363375625 | epot = -13.7289484695974 | etot = -5.62847190866922 +223000 ekin = 4.41008213189097 | erot = 3.69513355487692 | epot = -13.7336875953423 | etot = -5.62847190857439 +224000 ekin = 4.42678943726347 | erot = 3.67466536393777 | epot = -13.7299267097417 | etot = -5.6284719085405 +225000 ekin = 4.4446070170108 | erot = 3.64600909388234 | epot = -13.7190880192628 | etot = -5.62847190836967 +226000 ekin = 4.47380092382767 | erot = 3.5883081409745 | epot = -13.6905809780328 | etot = -5.62847191323058 +227000 ekin = 4.56056009804502 | erot = 3.47269306831649 | epot = -13.6617250773597 | etot = -5.6284719109982 +228000 ekin = 4.61083327531104 | erot = 3.40803816011154 | epot = -13.6473433475464 | etot = -5.62847191212383 +229000 ekin = 4.63150013168018 | erot = 3.35898149000663 | epot = -13.6189535337038 | etot = -5.62847191201703 +230000 ekin = 4.65431068144065 | erot = 3.31343017818407 | epot = -13.596212771626 | etot = -5.62847191200131 +231000 ekin = 4.67934821404876 | erot = 3.27332737527121 | epot = -13.5811475014859 | etot = -5.6284719121659 +232000 ekin = 4.70592354946345 | erot = 3.23944506667537 | epot = -13.5738405284608 | etot = -5.62847191232194 +233000 ekin = 4.7327141612257 | erot = 3.21144788525834 | epot = -13.5726339590431 | etot = -5.62847191255906 +234000 ekin = 4.75943444985074 | erot = 3.19078729233646 | epot = -13.578693654579 | etot = -5.6284719123918 +235000 ekin = 4.7864224181812 | erot = 3.18021193976865 | epot = -13.5951062703958 | etot = -5.62847191244599 +236000 ekin = 4.81315037988252 | erot = 3.18017325335007 | epot = -13.621795545699 | etot = -5.62847191246637 +237000 ekin = 4.83923297185582 | erot = 3.19145400453553 | epot = -13.6591588888822 | etot = -5.62847191249082 +238000 ekin = 4.86487585931821 | erot = 3.21481908800481 | epot = -13.7081668597365 | etot = -5.62847191241343 +239000 ekin = 4.89063931714941 | erot = 3.25114955282207 | epot = -13.7702607826849 | etot = -5.62847191271346 +240000 ekin = 4.91656145052528 | erot = 3.29901781219062 | epot = -13.8440511754923 | etot = -5.62847191277639 +241000 ekin = 4.94245255089308 | erot = 3.35699698381743 | epot = -13.9279214477129 | etot = -5.62847191300237 +242000 ekin = 4.9676738034607 | erot = 3.42365009426148 | epot = -14.0197958109218 | etot = -5.62847191319967 +243000 ekin = 5.00573446224949 | erot = 3.4703026046947 | epot = -14.1045089792032 | etot = -5.62847191225906 +244000 ekin = 5.06987350321115 | erot = 3.50985787352289 | epot = -14.2082032933008 | etot = -5.62847191656676 +245000 ekin = 5.08405115957508 | erot = 3.57323736718567 | epot = -14.2857604930688 | etot = -5.62847196630809 +246000 ekin = 5.13867281568972 | erot = 3.53022410786782 | epot = -14.2973688418964 | etot = -5.62847191833886 +247000 ekin = 5.24446071734678 | erot = 3.63707192639729 | epot = -14.5100045566457 | etot = -5.6284719129016 +248000 ekin = 5.23528120841574 | erot = 3.7402333097403 | epot = -14.6039864311637 | etot = -5.6284719130077 +249000 ekin = 5.21260078434991 | erot = 3.83729795660198 | epot = -14.6783706538229 | etot = -5.62847191287103 +250000 ekin = 5.17839081250125 | erot = 3.92749000333825 | epot = -14.7343527284453 | etot = -5.62847191260578 +251000 ekin = 5.13586036333776 | erot = 4.01108345357664 | epot = -14.7754157290639 | etot = -5.62847191214954 +252000 ekin = 5.08918292106269 | erot = 4.0901869418456 | epot = -14.8078417745571 | etot = -5.62847191164886 +253000 ekin = 5.04264218495251 | erot = 4.16759058211992 | epot = -14.8387046782792 | etot = -5.62847191120678 +254000 ekin = 4.99116344078304 | erot = 4.24248912287842 | epot = -14.8621245493434 | etot = -5.62847198568198 +255000 ekin = 4.72637462798313 | erot = 4.24407837663972 | epot = -14.5989249325881 | etot = -5.62847192796522 +256000 ekin = 4.59834109997883 | erot = 4.36369782211094 | epot = -14.5905108364968 | etot = -5.62847191440707 +257000 ekin = 4.77089539876767 | erot = 4.60066315316555 | epot = -15.0000305289929 | etot = -5.62847197705967 +258000 ekin = 4.85704242989329 | erot = 4.66807324377056 | epot = -15.1535875814157 | etot = -5.62847190775189 +259000 ekin = 4.89901811472161 | erot = 4.72718635921493 | epot = -15.254676380859 | etot = -5.62847190692249 +260000 ekin = 4.94107094739191 | erot = 4.79406863686397 | epot = -15.3636114914137 | etot = -5.62847190715783 +261000 ekin = 4.98242309074731 | erot = 4.86508628581783 | epot = -15.475981284624 | etot = -5.62847190805891 +262000 ekin = 5.01659840998324 | erot = 4.93871137848495 | epot = -15.5837816973677 | etot = -5.62847190889948 +263000 ekin = 5.03982661194286 | erot = 5.00983839412499 | epot = -15.678136915574 | etot = -5.62847190950611 +264000 ekin = 5.04732696349651 | erot = 5.07389667599432 | epot = -15.7496955495956 | etot = -5.62847191010476 +265000 ekin = 5.03448807084879 | erot = 5.12688367713822 | epot = -15.7898436586239 | etot = -5.62847191063685 +266000 ekin = 4.99773438959422 | erot = 5.16480683532306 | epot = -15.7910131359651 | etot = -5.62847191104779 +267000 ekin = 4.93508497406072 | erot = 5.18388050750759 | epot = -15.7474373928695 | etot = -5.62847191130122 +268000 ekin = 4.84654531470709 | erot = 5.18063468559457 | epot = -15.6556519116839 | etot = -5.62847191138221 +269000 ekin = 4.73423214274495 | erot = 5.15198859732377 | epot = -15.5146926513573 | etot = -5.62847191128854 +270000 ekin = 4.60224202248383 | erot = 5.09540688817397 | epot = -15.3261208188942 | etot = -5.62847190823643 +271000 ekin = 4.45636876654781 | erot = 5.00923317388611 | epot = -15.0940738481991 | etot = -5.62847190776522 +272000 ekin = 4.30375505735309 | erot = 4.89315778304568 | epot = -14.825384747494 | etot = -5.62847190709522 +273000 ekin = 4.15244061479752 | erot = 4.74862648123594 | epot = -14.5295390022933 | etot = -5.62847190625979 +274000 ekin = 4.01137482334292 | erot = 4.57896672456614 | epot = -14.2188134532213 | etot = -5.62847190531227 +275000 ekin = 3.87388872892428 | erot = 4.38950805795246 | epot = -13.8918687169883 | etot = -5.62847193011159 +276000 ekin = 3.70828148350147 | erot = 4.18975567950129 | epot = -13.5265090654659 | etot = -5.62847190246315 +277000 ekin = 3.74025187940199 | erot = 3.98894405210537 | epot = -13.3576678645646 | etot = -5.62847193305723 +278000 ekin = 3.74221760775445 | erot = 3.7703854369191 | epot = -13.141074947913 | etot = -5.62847190323943 +279000 ekin = 3.75220115766807 | erot = 3.55790331814709 | epot = -12.9385763794555 | etot = -5.62847190364033 +280000 ekin = 3.77561814014637 | erot = 3.35781654492599 | epot = -12.7619065883795 | etot = -5.62847190330715 +281000 ekin = 3.81272927484916 | erot = 3.17409695196373 | epot = -12.6152981298183 | etot = -5.62847190300538 +282000 ekin = 3.86501988036989 | erot = 3.00952640155094 | epot = -12.5030181842073 | etot = -5.62847190228648 +283000 ekin = 3.93628900407196 | erot = 2.86613168182016 | epot = -12.4308925881274 | etot = -5.62847190223531 +284000 ekin = 4.02702703050672 | erot = 2.74480306500215 | epot = -12.400301997905 | etot = -5.62847190239611 +285000 ekin = 4.14139706640362 | erot = 2.64599110158009 | epot = -12.4158600691698 | etot = -5.62847190118607 +286000 ekin = 4.28525774918439 | erot = 2.56950762489372 | epot = -12.4832372763244 | etot = -5.62847190224628 +287000 ekin = 4.44987555795748 | erot = 2.51493810068492 | epot = -12.5932855609593 | etot = -5.6284719023169 +288000 ekin = 4.63520922264933 | erot = 2.48100112555843 | epot = -12.7446822515497 | etot = -5.62847190334196 +289000 ekin = 4.83125797005689 | erot = 2.46527241539821 | epot = -12.9250022896894 | etot = -5.6284719042343 +290000 ekin = 5.02763799219528 | erot = 2.46542435682162 | epot = -13.1215342541017 | etot = -5.62847190508476 +291000 ekin = 5.21465468575846 | erot = 2.47913524144884 | epot = -13.3222618329705 | etot = -5.62847190576323 +292000 ekin = 5.38472348790169 | erot = 2.50416430329376 | epot = -13.5173596974329 | etot = -5.62847190623749 +293000 ekin = 5.53302487062846 | erot = 2.53823701976661 | epot = -13.6997337969559 | etot = -5.62847190656082 +294000 ekin = 5.6571870189941 | erot = 2.5787749635331 | epot = -13.8644338893373 | etot = -5.62847190681011 +295000 ekin = 5.75652780496594 | erot = 2.62269919784364 | epot = -14.0076989098378 | etot = -5.62847190702826 +296000 ekin = 5.83139499491463 | erot = 2.66652171229213 | epot = -14.1263886144138 | etot = -5.62847190720704 +297000 ekin = 5.88282356332242 | erot = 2.70675614330273 | epot = -14.2180516139347 | etot = -5.62847190730956 +298000 ekin = 5.91239748765322 | erot = 2.7404849430086 | epot = -14.28135433797 | etot = -5.62847190730812 +299000 ekin = 5.92208198046631 | erot = 2.7658529930208 | epot = -14.3164068806916 | etot = -5.62847190720453 +300000 ekin = 5.91390942018983 | erot = 2.78233336188499 | epot = -14.3247146890992 | etot = -5.62847190702436 +301000 ekin = 5.88962133511497 | erot = 2.79074353675713 | epot = -14.3088367786655 | etot = -5.6284719067934 +302000 ekin = 5.85048781421181 | erot = 2.79307875791444 | epot = -14.2720384786478 | etot = -5.6284719065216 +303000 ekin = 5.79743517877221 | erot = 2.79223225552269 | epot = -14.2181393405036 | etot = -5.62847190620872 +304000 ekin = 5.73124340760732 | erot = 2.79262915088962 | epot = -14.1523444641594 | etot = -5.62847190566242 +305000 ekin = 5.65258268469963 | erot = 2.79940899090845 | epot = -14.0804635809885 | etot = -5.62847190538042 +306000 ekin = 5.56254653523154 | erot = 2.81503734234889 | epot = -14.0060557827376 | etot = -5.62847190515719 +307000 ekin = 5.46251129680772 | erot = 2.84075892385856 | epot = -13.9317421256993 | etot = -5.628471905033 +308000 ekin = 5.35391293499826 | erot = 2.87633235163923 | epot = -13.8587171916687 | etot = -5.62847190503121 +309000 ekin = 5.23805007411516 | erot = 2.91996940723001 | epot = -13.7864913863797 | etot = -5.62847190503451 +310000 ekin = 5.11613875822289 | erot = 2.96880482959698 | epot = -13.7134154931048 | etot = -5.62847190528492 +311000 ekin = 4.98925852659088 | erot = 3.01839769775364 | epot = -13.6361281298111 | etot = -5.62847190546661 +312000 ekin = 4.85867326621996 | erot = 3.06421411593078 | epot = -13.5513592877715 | etot = -5.6284719056208 +313000 ekin = 4.72585112667078 | erot = 3.10236590329544 | epot = -13.4566889356288 | etot = -5.62847190566256 +314000 ekin = 4.59293421045967 | erot = 3.13002199528656 | epot = -13.3514281113019 | etot = -5.62847190555564 +315000 ekin = 4.46270669971285 | erot = 3.14588950387233 | epot = -13.2370681089016 | etot = -5.62847190531646 +316000 ekin = 4.33845457033907 | erot = 3.15016989317907 | epot = -13.117096368502 | etot = -5.62847190498389 +317000 ekin = 4.22370149066984 | erot = 3.14429402986996 | epot = -12.9964674251454 | etot = -5.62847190460556 +318000 ekin = 4.12188681800496 | erot = 3.13056754978033 | epot = -12.8809262720097 | etot = -5.62847190422441 +319000 ekin = 4.03607214171727 | erot = 3.1118418278711 | epot = -12.7763858734576 | etot = -5.62847190386921 +320000 ekin = 3.96873641008803 | erot = 3.09128048611875 | epot = -12.688488799758 | etot = -5.62847190355117 +321000 ekin = 3.92167797369473 | erot = 3.07226107994169 | epot = -12.6224109569055 | etot = -5.62847190326908 +322000 ekin = 3.89600971422886 | erot = 3.0583364837468 | epot = -12.5828181010019 | etot = -5.62847190302625 +323000 ekin = 3.89216326552489 | erot = 3.05323078720494 | epot = -12.5738659555648 | etot = -5.62847190283501 +324000 ekin = 3.90971752721574 | erot = 3.06065920137769 | epot = -12.5988486315915 | etot = -5.62847190299803 +325000 ekin = 3.94474197768096 | erot = 3.08325557842962 | epot = -12.6564694593579 | etot = -5.62847190324737 +326000 ekin = 3.99225791212593 | erot = 3.12131666196344 | epot = -12.7420464778598 | etot = -5.62847190377039 +327000 ekin = 4.0471575181962 | erot = 3.17277573873705 | epot = -12.8484051615057 | etot = -5.62847190457241 +328000 ekin = 4.10306827950272 | erot = 3.23289809101669 | epot = -12.9644382761191 | etot = -5.62847190559972 +329000 ekin = 4.1529407779747 | erot = 3.29460254686909 | epot = -13.0760152315166 | etot = -5.62847190667283 +330000 ekin = 4.19046086378744 | erot = 3.34957314359153 | epot = -13.1685059148798 | etot = -5.62847190750083 +331000 ekin = 4.21187936704663 | erot = 3.38989153266405 | epot = -13.2302428076773 | etot = -5.6284719079666 +332000 ekin = 4.21589857653334 | erot = 3.41075094374493 | epot = -13.2551214281318 | etot = -5.6284719078535 +333000 ekin = 4.20485265999743 | erot = 3.41174399824419 | epot = -13.2450685654349 | etot = -5.62847190719325 +334000 ekin = 4.18435368275723 | erot = 3.39692225043786 | epot = -13.2097478393525 | etot = -5.62847190615742 +335000 ekin = 4.16205455861025 | erot = 3.37367623593637 | epot = -13.1642026995324 | etot = -5.6284719049858 +336000 ekin = 4.14609491420183 | erot = 3.35093309665819 | epot = -13.1254999147632 | etot = -5.62847190390319 +337000 ekin = 4.14364358930928 | erot = 3.33736964605316 | epot = -13.1094851384328 | etot = -5.6284719030704 +338000 ekin = 4.15982493122721 | erot = 3.33968220642382 | epot = -13.1279790403805 | etot = -5.62847190272943 +339000 ekin = 4.19714166715581 | erot = 3.36120406394198 | epot = -13.1868176337033 | etot = -5.62847190260553 +340000 ekin = 4.25518474380808 | erot = 3.4039445653423 | epot = -13.2876012119485 | etot = -5.62847190279813 +341000 ekin = 4.33079125359858 | erot = 3.46797257818037 | epot = -13.4272357350166 | etot = -5.62847190323766 +342000 ekin = 4.41854745258189 | erot = 3.55173943759755 | epot = -13.5987587940251 | etot = -5.62847190384561 +343000 ekin = 4.51153864837879 | erot = 3.652504945506 | epot = -13.7925154984309 | etot = -5.62847190454609 +344000 ekin = 4.60219231317239 | erot = 3.76671918647997 | epot = -13.997383404906 | etot = -5.62847190525368 +345000 ekin = 4.68312343519334 | erot = 3.89042211424666 | epot = -14.2020174553425 | etot = -5.62847190590253 +346000 ekin = 4.74786790539194 | erot = 4.01955036383976 | epot = -14.3958901756728 | etot = -5.62847190644112 +347000 ekin = 4.79150376885693 | erot = 4.150195298843 | epot = -14.5701709744941 | etot = -5.62847190679421 +348000 ekin = 4.81117855585102 | erot = 4.27877359764447 | epot = -14.7184240605438 | etot = -5.62847190704836 +349000 ekin = 4.80564918858945 | erot = 4.40205662692375 | epot = -14.8361777226801 | etot = -5.62847190716692 +350000 ekin = 4.77545945328785 | erot = 4.51714564005358 | epot = -14.9210770005337 | etot = -5.6284719071923 +351000 ekin = 4.72262273321844 | erot = 4.62116010888509 | epot = -14.9722547493068 | etot = -5.6284719072033 +352000 ekin = 4.65007958813933 | erot = 4.71078593021054 | epot = -14.9893374256289 | etot = -5.62847190727905 +353000 ekin = 4.56109157465084 | erot = 4.7818033558395 | epot = -14.9713668379523 | etot = -5.62847190746193 +354000 ekin = 4.45876151246233 | erot = 4.82895979647354 | epot = -14.9161932166581 | etot = -5.62847190772226 +355000 ekin = 4.34584612945194 | erot = 4.84663553108728 | epot = -14.8209535684629 | etot = -5.62847190792371 +356000 ekin = 4.22495470320642 | erot = 4.83038190908647 | epot = -14.6838085201814 | etot = -5.62847190788853 +357000 ekin = 4.09903296594494 | erot = 4.77873075093466 | epot = -14.5062356243611 | etot = -5.62847190748155 +358000 ekin = 3.9717866755574 | erot = 4.69444561049284 | epot = -14.2947041927586 | etot = -5.62847190670838 +359000 ekin = 3.84767298929259 | erot = 4.58431182213288 | epot = -14.0604567171772 | etot = -5.62847190575173 +360000 ekin = 3.73136439808524 | erot = 4.45746613157388 | epot = -13.8173024344164 | etot = -5.62847190475726 +361000 ekin = 3.62758093165437 | erot = 4.32379064505124 | epot = -13.5798434807365 | etot = -5.62847190403088 +362000 ekin = 3.54294892306734 | erot = 4.19358097114317 | epot = -13.3650017978873 | etot = -5.6284719036768 +363000 ekin = 3.4783731169159 | erot = 4.07207692082171 | epot = -13.1789219412944 | etot = -5.62847190355681 +364000 ekin = 3.43225009806439 | erot = 3.96193194141655 | epot = -13.0226539430675 | etot = -5.62847190358656 +365000 ekin = 3.4019838846394 | erot = 3.86460642705253 | epot = -12.8950622153762 | etot = -5.6284719036843 +366000 ekin = 3.38451833852897 | erot = 3.78104622244587 | epot = -12.7940364647553 | etot = -5.6284719037805 +367000 ekin = 3.37682483158841 | erot = 3.71218000857274 | epot = -12.7174767440016 | etot = -5.62847190384047 +368000 ekin = 3.37625204139247 | erot = 3.65912147822663 | epot = -12.6638454234711 | etot = -5.62847190385203 +369000 ekin = 3.38074636727487 | erot = 3.623126803443 | epot = -12.6323450745421 | etot = -5.62847190382426 +370000 ekin = 3.38894636699412 | erot = 3.60538856636911 | epot = -12.6228068371819 | etot = -5.62847190381867 +371000 ekin = 3.40011634060655 | erot = 3.60672333637796 | epot = -12.6353115807301 | etot = -5.6284719037456 +372000 ekin = 3.41430323563517 | erot = 3.62748920223765 | epot = -12.6702643415699 | etot = -5.62847190369708 +373000 ekin = 3.43217624796222 | erot = 3.66740997408407 | epot = -12.7280581255881 | etot = -5.62847190354183 +374000 ekin = 3.4553831468672 | erot = 3.7253207076625 | epot = -12.8091757581561 | etot = -5.62847190362638 +375000 ekin = 3.48458983103952 | erot = 3.79950576965977 | epot = -12.912567504454 | etot = -5.62847190375469 +376000 ekin = 3.51994630864001 | erot = 3.88772077541255 | epot = -13.0361389879767 | etot = -5.62847190392415 +377000 ekin = 3.56162263239923 | erot = 3.987180320867 | epot = -13.1772748573584 | etot = -5.62847190409221 +378000 ekin = 3.61009229019707 | erot = 4.09470007581313 | epot = -13.3332642703131 | etot = -5.62847190430291 +379000 ekin = 3.66621939252838 | erot = 4.20668278515949 | epot = -13.5013740821291 | etot = -5.62847190444121 +380000 ekin = 3.73222313435908 | erot = 4.31893025305484 | epot = -13.6796252922915 | etot = -5.62847190487763 +381000 ekin = 3.80656943724393 | erot = 4.4266176909461 | epot = -13.8616590336395 | etot = -5.62847190544944 +382000 ekin = 3.88594558526958 | erot = 4.52459411505758 | epot = -14.0390116064095 | etot = -5.6284719060823 +383000 ekin = 3.96695090000421 | erot = 4.60747433895036 | epot = -14.2028971456775 | etot = -5.6284719067229 +384000 ekin = 4.04619645068514 | erot = 4.66967915257686 | epot = -14.3443475105574 | etot = -5.6284719072954 +385000 ekin = 4.1209202913832 | erot = 4.70599192062627 | epot = -14.4553841196779 | etot = -5.6284719076684 +386000 ekin = 4.18945537163468 | erot = 4.71237691681053 | epot = -14.53030419655 | etot = -5.62847190810481 +387000 ekin = 4.24770733745657 | erot = 4.68531871643965 | epot = -14.5614979619493 | etot = -5.62847190805306 +388000 ekin = 4.29400518232787 | erot = 4.62433064765407 | epot = -14.5468077376916 | etot = -5.62847190770962 +389000 ekin = 4.32973751035657 | erot = 4.53230747815447 | epot = -14.4905168956744 | etot = -5.62847190716338 +390000 ekin = 4.35696496432711 | erot = 4.41432356915647 | epot = -14.3997604400514 | etot = -5.62847190656786 +391000 ekin = 4.37768888460796 | erot = 4.27672755001287 | epot = -14.2828883405568 | etot = -5.62847190593597 +392000 ekin = 4.39398588700514 | erot = 4.12625191225617 | epot = -14.1487097046405 | etot = -5.62847190537918 +393000 ekin = 4.407382411178 | erot = 3.96936593196168 | epot = -14.0052202479623 | etot = -5.62847190482259 +394000 ekin = 4.41937568155054 | erot = 3.81285278687815 | epot = -13.8607003730908 | etot = -5.6284719046621 +395000 ekin = 4.42988768163861 | erot = 3.66065946576253 | epot = -13.7190190519313 | etot = -5.6284719045302 +396000 ekin = 4.43847476588742 | erot = 3.515256032156 | epot = -13.5822027024342 | etot = -5.62847190439077 +397000 ekin = 4.44517728396547 | erot = 3.37891512777946 | epot = -13.4525643159608 | etot = -5.62847190421592 +398000 ekin = 4.45064950025449 | erot = 3.25392386318798 | epot = -13.3330452674381 | etot = -5.62847190399563 +399000 ekin = 4.45613851376774 | erot = 3.14269651881402 | epot = -13.2273069363796 | etot = -5.62847190379781 +400000 ekin = 4.46297608305081 | erot = 3.04745583064848 | epot = -13.1389038172436 | etot = -5.62847190354436 +401000 ekin = 4.4727554600107 | erot = 2.97053701410496 | epot = -13.0717643774743 | etot = -5.62847190335867 +402000 ekin = 4.48672336700456 | erot = 2.91396522579477 | epot = -13.0291604961389 | etot = -5.62847190333955 +403000 ekin = 4.50482841071939 | erot = 2.87870251808789 | epot = -13.0120028324216 | etot = -5.62847190361433 +404000 ekin = 4.52484325730244 | erot = 2.86379686213768 | epot = -13.0171120236908 | etot = -5.62847190425068 +405000 ekin = 4.54178669953282 | erot = 2.86535120567948 | epot = -13.0356098106883 | etot = -5.62847190547597 +406000 ekin = 4.54812186977377 | erot = 2.8756562345287 | epot = -13.0522500108982 | etot = -5.62847190659573 +407000 ekin = 4.53567765662368 | erot = 2.88781666332885 | epot = -13.0519662273735 | etot = -5.62847190742095 +408000 ekin = 4.49806839872552 | erot = 2.89717319274354 | epot = -13.0237134991179 | etot = -5.62847190764884 +409000 ekin = 4.43289041825336 | erot = 2.90293173428801 | epot = -12.9642940598164 | etot = -5.628471907275 +410000 ekin = 4.34222243511652 | erot = 2.9078457176288 | epot = -12.8785400592904 | etot = -5.62847190654505 +411000 ekin = 4.23122328981887 | erot = 2.91632332329652 | epot = -12.7760185189097 | etot = -5.62847190579429 +412000 ekin = 4.10591302468972 | erot = 2.93234263225436 | epot = -12.6667275621786 | etot = -5.62847190523456 +413000 ekin = 3.97147909136112 | erot = 2.95826875337514 | epot = -12.5582197496412 | etot = -5.62847190490499 +414000 ekin = 3.8316964532881 | erot = 2.99487215440368 | epot = -12.455040512434 | etot = -5.6284719047422 +415000 ekin = 3.68915556886498 | erot = 3.04191716153914 | epot = -12.3595446350685 | etot = -5.62847190466441 +416000 ekin = 3.54575553257353 | erot = 3.09878213614044 | epot = -12.2730095733252 | etot = -5.62847190461118 +417000 ekin = 3.40315271146257 | erot = 3.16484246792854 | epot = -12.1964670839421 | etot = -5.628471904551 +418000 ekin = 3.26306253873233 | erot = 3.23960054555629 | epot = -12.1311349887606 | etot = -5.62847190447202 +419000 ekin = 3.12743539445919 | erot = 3.3226586781321 | epot = -12.0785659769629 | etot = -5.62847190437166 +420000 ekin = 2.99854685247769 | erot = 3.41362396347574 | epot = -12.0406427202082 | etot = -5.62847190425476 +421000 ekin = 2.87901712491765 | erot = 3.51197880381345 | epot = -12.0194678328662 | etot = -5.62847190413511 +422000 ekin = 2.77174596051471 | erot = 3.61690112205625 | epot = -12.0171189866113 | etot = -5.62847190404032 +423000 ekin = 2.67973794663749 | erot = 3.72700827488463 | epot = -12.0352181255357 | etot = -5.62847190401359 +424000 ekin = 2.60579870927641 | erot = 3.8400271753046 | epot = -12.0742977886923 | etot = -5.6284719041113 +425000 ekin = 2.55208954526361 | erot = 3.95244167895215 | epot = -12.1330031286132 | etot = -5.6284719043974 +426000 ekin = 2.51954653043548 | erot = 4.05920212808865 | epot = -12.2072205634526 | etot = -5.62847190492845 +427000 ekin = 2.50725893889522 | erot = 4.15363681831345 | epot = -12.2893676629222 | etot = -5.62847190571357 +428000 ekin = 2.51210485173988 | erot = 4.22782399615356 | epot = -12.3684007545415 | etot = -5.62847190664806 +429000 ekin = 2.52911833231882 | erot = 4.27377369073059 | epot = -12.4313639305283 | etot = -5.62847190747891 +430000 ekin = 2.55284926699729 | erot = 4.28551618827135 | epot = -12.4668373631561 | etot = -5.62847190788745 +431000 ekin = 2.5792413941883 | erot = 4.26142412037033 | epot = -12.4691374222402 | etot = -5.62847190768156 +432000 ekin = 2.60692475465764 | erot = 4.20541068246136 | epot = -12.4408073440548 | etot = -5.62847190693575 +433000 ekin = 2.63712842981534 | erot = 4.12604912500974 | epot = -12.3916494607596 | etot = -5.62847190593452 +434000 ekin = 2.67245542240745 | erot = 4.03405948920888 | epot = -12.3349868166036 | etot = -5.62847190498728 +435000 ekin = 2.71543854639826 | erot = 3.93961255970321 | epot = -12.2835230103841 | etot = -5.62847190428263 +436000 ekin = 2.76760991341188 | erot = 3.85063248522776 | epot = -12.2467143025148 | etot = -5.62847190387521 +437000 ekin = 2.82920515671347 | erot = 3.77223859650038 | epot = -12.229915656939 | etot = -5.62847190372516 +438000 ekin = 2.89929820058543 | erot = 3.70707509974792 | epot = -12.2348452040997 | etot = -5.62847190376632 +439000 ekin = 2.97609334155065 | erot = 3.65590372388788 | epot = -12.2604689693773 | etot = -5.6284719039388 +440000 ekin = 3.0572090661252 | erot = 3.61815200783681 | epot = -12.3038329781609 | etot = -5.62847190419891 +441000 ekin = 3.13989672828484 | erot = 3.59232302399564 | epot = -12.3606916567967 | etot = -5.62847190451624 +442000 ekin = 3.22119927518209 | erot = 3.5762689251996 | epot = -12.4259401052536 | etot = -5.62847190487189 +443000 ekin = 3.29807867301552 | erot = 3.56737972996007 | epot = -12.4939303082211 | etot = -5.62847190524554 +444000 ekin = 3.36753883943484 | erot = 3.56276348927419 | epot = -12.558774234326 | etot = -5.62847190561699 +445000 ekin = 3.42676046580584 | erot = 3.55942025918996 | epot = -12.6146526309598 | etot = -5.62847190596397 +446000 ekin = 3.47324383646413 | erot = 3.55443462309052 | epot = -12.656150365822 | etot = -5.62847190626738 +447000 ekin = 3.50497354375794 | erot = 3.54511419619786 | epot = -12.6785596464609 | etot = -5.62847190650513 +448000 ekin = 3.52056213082773 | erot = 3.52974100710159 | epot = -12.6787750444482 | etot = -5.62847190651887 +449000 ekin = 3.5193969659025 | erot = 3.5070590451093 | epot = -12.6549279176159 | etot = -5.62847190660407 +450000 ekin = 3.50164536052708 | erot = 3.47565071065802 | epot = -12.6057679777836 | etot = -5.62847190659851 +451000 ekin = 3.46824790706761 | erot = 3.43472151202269 | epot = -12.5314413255905 | etot = -5.62847190650017 +452000 ekin = 3.42090312735532 | erot = 3.3841455872896 | epot = -12.4335206209555 | etot = -5.62847190631062 +453000 ekin = 3.36201791827153 | erot = 3.32449206044985 | epot = -12.3149818847562 | etot = -5.62847190603485 +454000 ekin = 3.29463316059154 | erot = 3.25701739818569 | epot = -12.18012246446 | etot = -5.62847190568276 +455000 ekin = 3.22233274897233 | erot = 3.18360703276273 | epot = -12.034411687003 | etot = -5.62847190526794 +456000 ekin = 3.14914248627045 | erot = 3.10666992197473 | epot = -11.8842843130546 | etot = -5.62847190480945 +457000 ekin = 3.07939737171287 | erot = 3.02894564057903 | epot = -11.7368149166299 | etot = -5.62847190433799 +458000 ekin = 3.01756413266252 | erot = 2.95322108561951 | epot = -11.5992571221324 | etot = -5.62847190385035 +459000 ekin = 2.96810632521944 | erot = 2.88249754735581 | epot = -11.4790757759786 | etot = -5.62847190340336 +460000 ekin = 2.93513889001201 | erot = 2.81955267520362 | epot = -11.3831634682489 | etot = -5.62847190303332 +461000 ekin = 2.92205746386829 | erot = 2.76669234907485 | epot = -11.3172217157212 | etot = -5.62847190277803 +462000 ekin = 2.93114290148975 | erot = 2.72556812595398 | epot = -11.2851829301146 | etot = -5.6284719026709 +463000 ekin = 2.96319319679128 | erot = 2.69703193761113 | epot = -11.2886970371374 | etot = -5.62847190273498 +464000 ekin = 3.01726238568043 | erot = 2.68105615129969 | epot = -11.3267904399539 | etot = -5.62847190297383 +465000 ekin = 3.09058398931785 | erot = 2.67674994758914 | epot = -11.3958058402755 | etot = -5.62847190336855 +466000 ekin = 3.17872270900157 | erot = 2.68248866700197 | epot = -11.4896832798828 | etot = -5.62847190387923 +467000 ekin = 3.2759411449618 | erot = 2.69614045585464 | epot = -11.6005535052698 | etot = -5.62847190445338 +468000 ekin = 3.37571282133989 | erot = 2.71534026240071 | epot = -11.7195249887787 | etot = -5.62847190503812 +469000 ekin = 3.47128178262914 | erot = 2.73774679763144 | epot = -11.8375004858492 | etot = -5.62847190558859 +470000 ekin = 3.55617737699083 | erot = 2.76123628661372 | epot = -11.9458855696774 | etot = -5.62847190607284 +471000 ekin = 3.62463309399455 | erot = 2.78402790003972 | epot = -12.037132900502 | etot = -5.62847190646776 +472000 ekin = 3.67190559891936 | erot = 2.8047712477889 | epot = -12.1051487534637 | etot = -5.62847190675547 +473000 ekin = 3.69451868440097 | erot = 2.82263116141252 | epot = -12.1456217527324 | etot = -5.62847190691896 +474000 ekin = 3.69045746330193 | erot = 2.8373788256899 | epot = -12.1563081959362 | etot = -5.6284719069444 +475000 ekin = 3.65932116349145 | erot = 2.84946541727408 | epot = -12.1372584875892 | etot = -5.62847190682371 +476000 ekin = 3.60242486136646 | erot = 2.86004016499196 | epot = -12.0909369329169 | etot = -5.62847190655849 +477000 ekin = 3.52282746237732 | erot = 2.87088465736214 | epot = -12.0221840258998 | etot = -5.62847190616038 +478000 ekin = 3.42525452627518 | erot = 2.88424967270887 | epot = -11.9379761046485 | etot = -5.62847190566447 +479000 ekin = 3.31588349736502 | erot = 2.90254646897039 | epot = -11.8469018714502 | etot = -5.62847190511476 +480000 ekin = 3.20192949243302 | erot = 2.92801081391733 | epot = -11.7584122109274 | etot = -5.62847190457704 +481000 ekin = 3.09102106838258 | erot = 2.96227510041685 | epot = -11.6817680729317 | etot = -5.62847190413228 +482000 ekin = 2.99039932399026 | erot = 3.00590839370206 | epot = -11.6247796215548 | etot = -5.62847190386249 +483000 ekin = 2.9060569334269 | erot = 3.05799802965361 | epot = -11.5925268669148 | etot = -5.62847190383431 +484000 ekin = 2.8420017152304 | erot = 3.11586840864788 | epot = -11.5863420279555 | etot = -5.62847190407723 +485000 ekin = 2.81072036468127 | erot = 3.0366554646563 | epot = -11.4758477218727 | etot = -5.62847189253513 +486000 ekin = 2.99172671789725 | erot = 2.89028588608556 | epot = -11.5104845147091 | etot = -5.62847191072628 +487000 ekin = 3.04661020882518 | erot = 2.89516257155138 | epot = -11.5702446860095 | etot = -5.62847190563292 +488000 ekin = 3.02813445461698 | erot = 2.91755814175566 | epot = -11.5741645019067 | etot = -5.62847190553406 +489000 ekin = 3.02918173189716 | erot = 2.94703274342865 | epot = -11.6046863809268 | etot = -5.62847190560097 +490000 ekin = 3.04920929975595 | erot = 2.9829992143947 | epot = -11.6606804199702 | etot = -5.62847190581958 +491000 ekin = 3.0856462342284 | erot = 3.02458607702748 | epot = -11.7387042173738 | etot = -5.62847190611796 +492000 ekin = 3.13426650215918 | erot = 3.07113014038627 | epot = -11.8338685489821 | etot = -5.6284719064367 +493000 ekin = 3.19024782357284 | erot = 3.122467363769 | epot = -11.9411870939865 | etot = -5.62847190664467 +494000 ekin = 3.24418110404638 | erot = 3.17757093527559 | epot = -12.0502240478375 | etot = -5.62847200851552 +495000 ekin = 3.12930691887915 | erot = 3.12025770006845 | epot = -11.878036533776 | etot = -5.62847191482835 +496000 ekin = 3.38154400850358 | erot = 3.12702216682433 | epot = -12.137038139537 | etot = -5.62847196420913 +497000 ekin = 3.53796334305638 | erot = 3.21345240185708 | epot = -12.3798876661503 | etot = -5.62847192123686 +498000 ekin = 3.5472524224632 | erot = 3.31274815695996 | epot = -12.4884725006775 | etot = -5.62847192125435 +499000 ekin = 3.54686752393915 | erot = 3.42936350672876 | epot = -12.6047029520135 | etot = -5.62847192134559 +500000 ekin = 3.53611629145095 | erot = 3.56214471850545 | epot = -12.7267329314686 | etot = -5.62847192151223 +501000 ekin = 3.51474019584732 | erot = 3.70831240064401 | epot = -12.8515245182491 | etot = -5.62847192175777 +502000 ekin = 3.48291543617567 | erot = 3.86351597860162 | epot = -12.9749033367677 | etot = -5.62847192199039 +503000 ekin = 3.44167367984815 | erot = 4.02200657197324 | epot = -13.0921521741687 | etot = -5.62847192234736 +504000 ekin = 3.39166561938554 | erot = 4.17733332044561 | epot = -13.1974708625716 | etot = -5.62847192274041 +505000 ekin = 3.33344269451329 | erot = 4.32266370129412 | epot = -13.284578318939 | etot = -5.62847192313161 +506000 ekin = 3.26726906280024 | erot = 4.45157764165941 | epot = -13.3473186278586 | etot = -5.62847192339891 +507000 ekin = 3.19388361650053 | erot = 4.55898983231483 | epot = -13.3813453723001 | etot = -5.62847192348474 +508000 ekin = 3.11462724049546 | erot = 4.64207406474173 | epot = -13.3851732285711 | etot = -5.62847192333393 +509000 ekin = 3.0315455189067 | erot = 4.70083202645973 | epot = -13.3608494683217 | etot = -5.6284719229553 +510000 ekin = 2.9451305861194 | erot = 4.73730594224089 | epot = -13.310908450846 | etot = -5.62847192248573 +511000 ekin = 2.85640718494572 | erot = 4.75516581384411 | epot = -13.2400449207109 | etot = -5.6284719219211 +512000 ekin = 2.76854482524938 | erot = 4.75962991524818 | epot = -13.1566466618619 | etot = -5.62847192136436 +513000 ekin = 2.68465921482692 | erot = 4.75599513195416 | epot = -13.0691262676793 | etot = -5.62847192089823 +514000 ekin = 2.6074556831351 | erot = 4.74870168660358 | epot = -12.9846292903215 | etot = -5.62847192058282 +515000 ekin = 2.53899080263134 | erot = 4.74082869238536 | epot = -12.908291415422 | etot = -5.62847192040532 +516000 ekin = 2.48057862895574 | erot = 4.73416754062336 | epot = -12.8432180899356 | etot = -5.62847192035646 +517000 ekin = 2.43281299018871 | erot = 4.729336510708 | epot = -12.7906214212996 | etot = -5.62847192040289 +518000 ekin = 2.39567246199112 | erot = 4.72611868192627 | epot = -12.7502630644219 | etot = -5.62847192050451 +519000 ekin = 2.3686800807562 | erot = 4.7238616345607 | epot = -12.7210136359372 | etot = -5.62847192062029 +520000 ekin = 2.35109068029861 | erot = 4.72186744274753 | epot = -12.7014300437606 | etot = -5.62847192071449 +521000 ekin = 2.34207426122085 | erot = 4.71970227698317 | epot = -12.6902484589699 | etot = -5.62847192076585 +522000 ekin = 2.34085858394716 | erot = 4.71735113725647 | epot = -12.6866816419765 | etot = -5.62847192077292 +523000 ekin = 2.34541603963217 | erot = 4.65571671261041 | epot = -12.6296046827242 | etot = -5.62847193048164 +524000 ekin = 2.39460269539116 | erot = 4.5440923966837 | epot = -12.5671670123536 | etot = -5.62847192027874 +525000 ekin = 2.51755565348171 | erot = 4.49060445320171 | epot = -12.636632032408 | etot = -5.62847192572459 +526000 ekin = 2.63891940338544 | erot = 4.4967002612617 | epot = -12.7640916024326 | etot = -5.62847193778544 +527000 ekin = 2.68130557076743 | erot = 4.50503337375349 | epot = -12.814810874615 | etot = -5.62847193009407 +528000 ekin = 2.71450795009193 | erot = 4.51098798629199 | epot = -12.8539678665778 | etot = -5.62847193019388 +529000 ekin = 2.74727192392954 | erot = 4.51402301142482 | epot = -12.8897668656182 | etot = -5.62847193026387 +530000 ekin = 2.77952118313263 | erot = 4.51256666252134 | epot = -12.9205597759442 | etot = -5.62847193029021 +531000 ekin = 2.81130699778271 | erot = 4.50555264766032 | epot = -12.9453315757121 | etot = -5.62847193026907 +532000 ekin = 2.84274553227055 | erot = 4.49253106979351 | epot = -12.963748532273 | etot = -5.62847193020897 +533000 ekin = 2.87393313769259 | erot = 4.47361780232379 | epot = -12.9760228701465 | etot = -5.62847193013013 +534000 ekin = 2.90486933807277 | erot = 4.44928844614865 | epot = -12.9826297142772 | etot = -5.62847193005582 +535000 ekin = 2.93541519864921 | erot = 4.42010482063592 | epot = -12.9839919492869 | etot = -5.62847193000178 +536000 ekin = 2.96529830147375 | erot = 4.38649798394161 | epot = -12.9802682153877 | etot = -5.62847192997236 +537000 ekin = 2.99415467150676 | erot = 4.34867665835148 | epot = -12.9713032598109 | etot = -5.62847192995265 +538000 ekin = 3.02158801649127 | erot = 4.30669342608826 | epot = -12.9567533725319 | etot = -5.62847192995239 +539000 ekin = 3.0472284437342 | erot = 4.26048951904593 | epot = -12.9361898927285 | etot = -5.62847192994839 +540000 ekin = 3.07077963644109 | erot = 4.21000980478691 | epot = -12.9092613711594 | etot = -5.62847192993142 +541000 ekin = 3.09204730617341 | erot = 4.15535061585768 | epot = -12.8758698519278 | etot = -5.62847192989669 +542000 ekin = 3.11094831334513 | erot = 4.09682671838946 | epot = -12.8362469615783 | etot = -5.62847192984375 +543000 ekin = 3.12750284884244 | erot = 4.03499383131399 | epot = -12.7909686099319 | etot = -5.62847192977543 +544000 ekin = 3.14181233919874 | erot = 3.97062692620924 | epot = -12.7409111951085 | etot = -5.62847192970057 +545000 ekin = 3.154023692805 | erot = 3.90462208416962 | epot = -12.687117706602 | etot = -5.62847192962739 +546000 ekin = 3.16427777380063 | erot = 3.83809465727444 | epot = -12.6308443606344 | etot = -5.62847192955928 +547000 ekin = 3.17263245318144 | erot = 3.77248542237236 | epot = -12.5735898050858 | etot = -5.62847192953204 +548000 ekin = 3.17905114130834 | erot = 3.70842416475025 | epot = -12.5159472355979 | etot = -5.6284719295393 +549000 ekin = 3.18335924855427 | erot = 3.64619443422522 | epot = -12.4580256123189 | etot = -5.62847192953942 +550000 ekin = 3.18506506662759 | erot = 3.58603484427807 | epot = -12.399571840559 | etot = -5.62847192965338 +551000 ekin = 3.18354118868716 | erot = 3.52751972613345 | epot = -12.3395328446127 | etot = -5.62847192979206 +552000 ekin = 3.17814056102138 | erot = 3.46973317227534 | epot = -12.2763456632303 | etot = -5.62847192993357 +553000 ekin = 3.16816249049593 | erot = 3.4118771629174 | epot = -12.2085115834581 | etot = -5.62847193004478 +554000 ekin = 3.15297464057581 | erot = 3.35363386890657 | epot = -12.1350804395706 | etot = -5.62847193008825 +555000 ekin = 3.13218065542941 | erot = 3.29554931589494 | epot = -12.0562019013542 | etot = -5.62847193002985 +556000 ekin = 3.10581995743369 | erot = 3.23932890452414 | epot = -11.9736207918045 | etot = -5.62847192984666 +557000 ekin = 3.07457883897345 | erot = 3.18795403305513 | epot = -11.8910048015597 | etot = -5.62847192953115 +558000 ekin = 3.039982626527 | erot = 3.14553707333998 | epot = -11.8139916289764 | etot = -5.62847192910947 +559000 ekin = 3.00450378984011 | erot = 3.11693712835302 | epot = -11.7499128467748 | etot = -5.6284719285817 +560000 ekin = 2.97145203621646 | erot = 3.10758181985049 | epot = -11.7075057840903 | etot = -5.62847192802332 +561000 ekin = 2.94451934101013 | erot = 3.12267269753501 | epot = -11.6956639661101 | etot = -5.62847192756497 +562000 ekin = 2.92714140956565 | erot = 3.16633554922539 | epot = -11.7219488860399 | etot = -5.6284719272489 +563000 ekin = 2.92206147624849 | erot = 3.24077054354643 | epot = -11.791303946995 | etot = -5.62847192720009 +564000 ekin = 2.93031627653502 | erot = 3.3456341095667 | epot = -11.9044223136023 | etot = -5.62847192750056 +565000 ekin = 2.95068712290038 | erot = 3.47751232964411 | epot = -12.0566713806991 | etot = -5.62847192815461 +566000 ekin = 2.97962685518711 | erot = 3.62985521358398 | epot = -12.2379539978968 | etot = -5.62847192912568 +567000 ekin = 3.01171593572638 | erot = 3.79324477340409 | epot = -12.4334326394467 | etot = -5.62847193031621 +568000 ekin = 3.04054477444357 | erot = 3.956100491764 | epot = -12.6251171977961 | etot = -5.62847193158857 +569000 ekin = 3.05981811076081 | erot = 4.10576505738188 | epot = -12.7940551009263 | etot = -5.62847193278365 +570000 ekin = 3.06446758294588 | erot = 4.22987220713965 | epot = -12.9228117238275 | etot = -5.62847193374201 +571000 ekin = 3.05159191037886 | erot = 4.31782950110594 | epot = -12.9978933458114 | etot = -5.62847193432658 +572000 ekin = 3.02108996836103 | erot = 4.36217384044962 | epot = -13.0117357432594 | etot = -5.6284719344488 +573000 ekin = 2.97589592642991 | erot = 4.3595336444915 | epot = -12.9639015050087 | etot = -5.6284719340873 +574000 ekin = 2.92177260944326 | erot = 4.31098813648668 | epot = -12.8612326792292 | etot = -5.62847193329925 +575000 ekin = 2.86675845142752 | erot = 4.22206447603994 | epot = -12.7172948575062 | etot = -5.62847193003876 +576000 ekin = 2.82238695041546 | erot = 4.1100210869994 | epot = -12.5608799669327 | etot = -5.62847192951789 +577000 ekin = 2.79586021285995 | erot = 3.98405314233133 | epot = -12.408385284279 | etot = -5.62847192908767 +578000 ekin = 2.7906267864783 | erot = 3.84816173899177 | epot = -12.2672604543186 | etot = -5.62847192884853 +579000 ekin = 2.80727876764756 | erot = 3.70630768396951 | epot = -12.1420583804494 | etot = -5.62847192883231 +580000 ekin = 2.84308800285077 | erot = 3.56147502221966 | epot = -12.0330349543698 | etot = -5.62847192929934 +581000 ekin = 2.89275945170175 | erot = 3.41677708036916 | epot = -11.9380084614447 | etot = -5.62847192937377 +582000 ekin = 2.94948274099937 | erot = 3.27852635629874 | epot = -11.8564810267415 | etot = -5.62847192944344 +583000 ekin = 3.00600312782226 | erot = 3.15339507866366 | epot = -11.7878701359128 | etot = -5.6284719294269 +584000 ekin = 3.05615870304061 | erot = 3.04800743032635 | epot = -11.7326380626692 | etot = -5.62847192930228 +585000 ekin = 3.09596263909699 | erot = 2.96828908152495 | epot = -11.692723649714 | etot = -5.62847192909207 +586000 ekin = 3.12407298200318 | erot = 2.91878541589392 | epot = -11.6713303267248 | etot = -5.62847192882776 +587000 ekin = 3.14174614221827 | erot = 2.90225430093616 | epot = -11.6724723716926 | etot = -5.6284719285382 +588000 ekin = 3.15240031622927 | erot = 2.91960613643676 | epot = -11.7004783809276 | etot = -5.62847192826162 +589000 ekin = 3.16081808257205 | erot = 2.97006448175184 | epot = -11.7593544923648 | etot = -5.62847192804094 +590000 ekin = 3.17204827385661 | erot = 3.05134069928938 | epot = -11.8518609010626 | etot = -5.62847192791657 +591000 ekin = 3.19150299839625 | erot = 3.16015018734539 | epot = -11.980125113735 | etot = -5.62847192799339 +592000 ekin = 3.22264872303177 | erot = 3.29204057518903 | epot = -12.1431612265392 | etot = -5.62847192831836 +593000 ekin = 3.26585695463954 | erot = 3.44092346941412 | epot = -12.3352523529135 | etot = -5.62847192885986 +594000 ekin = 3.31918005195762 | erot = 3.59965335605276 | epot = -12.5473053375762 | etot = -5.62847192956578 +595000 ekin = 3.37897127082535 | erot = 3.76045843946065 | epot = -12.7679016405769 | etot = -5.62847193029094 +596000 ekin = 3.43824068577806 | erot = 3.91359738330063 | epot = -12.9803100017047 | etot = -5.62847193262601 +597000 ekin = 3.48744876796665 | erot = 4.04782437865019 | epot = -13.1637450798766 | etot = -5.62847193325977 +598000 ekin = 3.52187002168153 | erot = 4.15698580429437 | epot = -13.3073277595898 | etot = -5.62847193361392 +599000 ekin = 3.53831455069841 | erot = 4.23767846714294 | epot = -13.404464951527 | etot = -5.62847193368565 +600000 ekin = 3.53510970427265 | erot = 4.28920847107757 | epot = -13.4527901088679 | etot = -5.62847193351773 +601000 ekin = 3.51191041814697 | erot = 4.31320178197176 | epot = -13.4535841332986 | etot = -5.62847193317987 +602000 ekin = 3.46937521142842 | erot = 4.31295152741579 | epot = -13.4107986715908 | etot = -5.62847193274656 +603000 ekin = 3.40882221237635 | erot = 4.29270411929989 | epot = -13.3299982639554 | etot = -5.62847193227922 +604000 ekin = 3.33194570978535 | erot = 4.25705245865312 | epot = -13.2174701002569 | etot = -5.62847193181846 +605000 ekin = 3.24062643784222 | erot = 4.210522480391 | epot = -13.0796208496176 | etot = -5.62847193138435 +606000 ekin = 3.13683319322748 | erot = 4.15735875797083 | epot = -12.9226638821792 | etot = -5.62847193098084 +607000 ekin = 3.02259481107363 | erot = 4.10146703773365 | epot = -12.7525337794094 | etot = -5.62847193060207 +608000 ekin = 2.9000165225881 | erot = 4.04645475157337 | epot = -12.5749432043994 | etot = -5.62847193023795 +609000 ekin = 2.77131728807406 | erot = 3.99571460781604 | epot = -12.3955038257683 | etot = -5.62847192987821 +610000 ekin = 2.63886938890257 | erot = 3.95250622991957 | epot = -12.2198475483386 | etot = -5.62847192951647 +611000 ekin = 2.50524882250675 | erot = 3.92003293779097 | epot = -12.0537536891604 | etot = -5.62847192886263 +612000 ekin = 2.37382087282126 | erot = 3.9021886985529 | epot = -11.9044814999079 | etot = -5.62847192853369 +613000 ekin = 2.24769613363947 | erot = 3.90186788751219 | epot = -11.7780359493765 | etot = -5.6284719282248 +614000 ekin = 2.12975142863874 | erot = 3.92103062116472 | epot = -11.6792539777815 | etot = -5.628471927978 +615000 ekin = 2.02283676464884 | erot = 3.96080056830494 | epot = -11.6121092607819 | etot = -5.62847192782813 +616000 ekin = 1.92967019044788 | erot = 4.02099162186384 | epot = -11.57913374012 | etot = -5.62847192780826 +617000 ekin = 1.8527379185958 | erot = 4.09974474407168 | epot = -11.580954590615 | etot = -5.6284719279475 +618000 ekin = 1.79420296292888 | erot = 4.19322703625556 | epot = -11.6159019274439 | etot = -5.62847192825941 +619000 ekin = 1.75583197425834 | erot = 4.29552606649958 | epot = -11.6798299694868 | etot = -5.62847192872885 +620000 ekin = 1.73895870095566 | erot = 4.39891672377769 | epot = -11.7663473540353 | etot = -5.62847192930197 +621000 ekin = 1.74449834713472 | erot = 4.49462250669341 | epot = -11.8675927837155 | etot = -5.62847192988733 +622000 ekin = 1.77300875725242 | erot = 4.5740351809646 | epot = -11.9755158685958 | etot = -5.6284719303788 +623000 ekin = 1.82476626664742 | erot = 4.63011744401454 | epot = -12.0833556413538 | etot = -5.62847193069181 +624000 ekin = 1.89980556095141 | erot = 4.65854151401442 | epot = -12.1868190057611 | etot = -5.62847193079527 +625000 ekin = 1.99788931006729 | erot = 4.658170601704 | epot = -12.2845318424889 | etot = -5.62847193071759 +626000 ekin = 2.11841939006965 | erot = 4.63077870094526 | epot = -12.3776700215405 | etot = -5.62847193052559 +627000 ekin = 2.26034340499143 | erot = 4.58024268398231 | epot = -12.4690580192627 | etot = -5.62847193028895 +628000 ekin = 2.42211143981235 | erot = 4.51161612054104 | epot = -12.5621994904152 | etot = -5.6284719300618 +629000 ekin = 2.60047669410469 | erot = 4.43316974508954 | epot = -12.6621183685955 | etot = -5.62847192940125 +630000 ekin = 2.75035749002553 | erot = 4.31003905751206 | epot = -12.6888685132419 | etot = -5.6284719657043 +631000 ekin = 2.81471524142372 | erot = 4.11774535992748 | epot = -12.5609325371121 | etot = -5.62847193576093 +632000 ekin = 2.95867552213366 | erot = 4.07926707205796 | epot = -12.6664145270595 | etot = -5.62847193286783 +633000 ekin = 3.21010693588802 | erot = 4.20581326818634 | epot = -13.0443921661487 | etot = -5.62847196207437 +634000 ekin = 3.41641131494308 | erot = 4.25928215931025 | epot = -13.3041654106216 | etot = -5.62847193636831 +635000 ekin = 3.57385274070359 | erot = 4.24018711603685 | epot = -13.4425117938791 | etot = -5.62847193713862 +636000 ekin = 3.71894531188287 | erot = 4.21896102707019 | epot = -13.5663782769278 | etot = -5.62847193797475 +637000 ekin = 3.84555962844877 | erot = 4.19009538997716 | epot = -13.6641269570962 | etot = -5.62847193867029 +638000 ekin = 3.9487423272224 | erot = 4.14881281932708 | epot = -13.7260270855885 | etot = -5.62847193903898 +639000 ekin = 4.02564653200958 | erot = 4.09271382127595 | epot = -13.7468322922904 | etot = -5.62847193900491 +640000 ekin = 4.07582551368556 | erot = 4.02260436127816 | epot = -13.7269018135812 | etot = -5.62847193861744 +641000 ekin = 4.10019063766136 | erot = 3.9420341957623 | epot = -13.6706967718879 | etot = -5.62847193846427 +642000 ekin = 4.09923585995082 | erot = 3.85569636521082 | epot = -13.5834041630469 | etot = -5.62847193788524 +643000 ekin = 4.076160799789 | erot = 3.76850329644278 | epot = -13.4731360335927 | etot = -5.62847193736088 +644000 ekin = 4.03483546303947 | erot = 3.684285384223 | epot = -13.3475927842093 | etot = -5.62847193694681 +645000 ekin = 3.97939693531423 | erot = 3.60521279256606 | epot = -13.2130816645055 | etot = -5.62847193662522 +646000 ekin = 3.91424157389645 | erot = 3.53197746524735 | epot = -13.0746909754864 | etot = -5.62847193634258 +647000 ekin = 3.84412108349711 | erot = 3.46430751183409 | epot = -12.9369005315148 | etot = -5.62847193618361 +648000 ekin = 3.77442093445477 | erot = 3.40030625105817 | epot = -12.803199121379 | etot = -5.62847193586601 +649000 ekin = 3.71064844398661 | erot = 3.33902116866496 | epot = -12.6781415481958 | etot = -5.62847193554422 +650000 ekin = 3.65777288959165 | erot = 3.28036981765265 | epot = -12.566614642516 | etot = -5.62847193527174 +651000 ekin = 3.61962254750334 | erot = 3.22458240437371 | epot = -12.472676886972 | etot = -5.62847193509499 +652000 ekin = 3.59838866979736 | erot = 3.17201593045824 | epot = -12.3988765352881 | etot = -5.62847193503253 +653000 ekin = 3.59447660058636 | erot = 3.12302902489766 | epot = -12.3459775605516 | etot = -5.62847193506762 +654000 ekin = 3.60674141920663 | erot = 3.07797678372272 | epot = -12.3131901380894 | etot = -5.62847193516007 +655000 ekin = 3.6329884131312 | erot = 3.03728497080441 | epot = -12.2987453192067 | etot = -5.62847193527112 +656000 ekin = 3.67052655529805 | erot = 3.0014799030164 | epot = -12.3004783937023 | etot = -5.62847193538784 +657000 ekin = 3.71734630704556 | erot = 2.97084073554921 | epot = -12.3166589779895 | etot = -5.6284719353947 +658000 ekin = 3.75778663136504 | erot = 2.948729408581 | epot = -12.3349879987356 | etot = -5.62847195878952 +659000 ekin = 3.70128994139008 | erot = 2.99267200683485 | epot = -12.3224338839538 | etot = -5.62847193572891 +660000 ekin = 3.77980484686181 | erot = 3.05081678602526 | epot = -12.4590935969641 | etot = -5.62847196407706 +661000 ekin = 3.87674047133219 | erot = 3.02043722445613 | epot = -12.525649641152 | etot = -5.62847194536372 +662000 ekin = 3.96189665312922 | erot = 2.9729451065927 | epot = -12.5633137060284 | etot = -5.62847194630644 +663000 ekin = 4.03233992122775 | erot = 2.90724728967763 | epot = -12.5680591572364 | etot = -5.62847194633099 +664000 ekin = 4.08703350786687 | erot = 2.82371074129416 | epot = -12.5392161949729 | etot = -5.62847194581183 +665000 ekin = 4.13016908280354 | erot = 2.72591755769948 | epot = -12.4845585855571 | etot = -5.62847194505411 +666000 ekin = 4.16485763698556 | erot = 2.62158318068883 | epot = -12.4149127617504 | etot = -5.628471944076 +667000 ekin = 4.1938844423827 | erot = 2.52048046560673 | epot = -12.3428368513072 | etot = -5.6284719433178 +668000 ekin = 4.21970111369211 | erot = 2.43117566540558 | epot = -12.2793487218641 | etot = -5.62847194276645 +669000 ekin = 4.24419480066981 | erot = 2.35970998754456 | epot = -12.2323767306212 | etot = -5.62847194240684 +670000 ekin = 4.26650932844503 | erot = 2.31009212977909 | epot = -12.2050734005021 | etot = -5.62847194227794 +671000 ekin = 4.28028750584352 | erot = 2.28394068949395 | epot = -12.1927001375629 | etot = -5.62847194222542 +672000 ekin = 4.28604953818529 | erot = 2.28087700943569 | epot = -12.1953984898105 | etot = -5.62847194218953 +673000 ekin = 4.28538320985138 | erot = 2.29981058111549 | epot = -12.2136657331125 | etot = -5.62847194214558 +674000 ekin = 4.28032637890109 | erot = 2.33931519991151 | epot = -12.2481135209176 | etot = -5.62847194210497 +675000 ekin = 4.27310613147522 | erot = 2.3977054633075 | epot = -12.2992835368984 | etot = -5.62847194211566 +676000 ekin = 4.26563141847785 | erot = 2.47283047851769 | epot = -12.3669338392713 | etot = -5.62847194227575 +677000 ekin = 4.25873601028162 | erot = 2.5615947513181 | epot = -12.4488027042337 | etot = -5.62847194263396 +678000 ekin = 4.25154383411717 | erot = 2.65951246657549 | epot = -12.5395282439332 | etot = -5.62847194324054 +679000 ekin = 4.24120573467262 | erot = 2.76057514745448 | epot = -12.6302528261675 | etot = -5.62847194404044 +680000 ekin = 4.2232005118335 | erot = 2.85770689098673 | epot = -12.7093793476907 | etot = -5.62847194487046 +681000 ekin = 4.19242845454634 | erot = 2.94400272540728 | epot = -12.7649031254536 | etot = -5.62847194549999 +682000 ekin = 4.14477706340841 | erot = 3.01435956380649 | epot = -12.7876085729617 | etot = -5.62847194574678 +683000 ekin = 4.07850194582787 | erot = 3.06669689301665 | epot = -12.7736707844063 | etot = -5.62847194556178 +684000 ekin = 3.98766788584427 | erot = 3.09062770647999 | epot = -12.7067675427114 | etot = -5.6284719503871 +685000 ekin = 3.87609976033734 | erot = 3.07213118853044 | epot = -12.5767028925454 | etot = -5.62847194367757 +686000 ekin = 3.78865422794909 | erot = 3.05379982528032 | epot = -12.4709259955805 | etot = -5.62847194235105 +687000 ekin = 3.72885638126477 | erot = 3.05128310396259 | epot = -12.4086114324593 | etot = -5.62847194723192 +688000 ekin = 3.65488085468173 | erot = 3.04382149764254 | epot = -12.3271742986651 | etot = -5.62847194634081 +689000 ekin = 3.57606770151101 | erot = 3.03834252499959 | epot = -12.2428821721451 | etot = -5.62847194563445 +690000 ekin = 3.51634425569074 | erot = 3.04775260792024 | epot = -12.1925688087327 | etot = -5.62847194512173 +691000 ekin = 3.47971445755389 | erot = 3.0762235847613 | epot = -12.1844099871832 | etot = -5.62847194486798 +692000 ekin = 3.46765181271641 | erot = 3.12642449715769 | epot = -12.2225482548088 | etot = -5.62847194493469 +693000 ekin = 3.47854301569186 | erot = 3.19918358098414 | epot = -12.3061985420115 | etot = -5.62847194533546 +694000 ekin = 3.50760869816785 | erot = 3.29340441046179 | epot = -12.4294850546422 | etot = -5.62847194601257 +695000 ekin = 3.54747029179261 | erot = 3.4063794790627 | epot = -12.5823217177036 | etot = -5.62847194684826 +696000 ekin = 3.58927155179387 | erot = 3.53441505487526 | epot = -12.7521585543738 | etot = -5.62847194770465 +697000 ekin = 3.62399868536214 | erot = 3.67347767298908 | epot = -12.9259483068109 | etot = -5.62847194845967 +698000 ekin = 3.64429609768408 | erot = 3.81929275592912 | epot = -13.0920608027184 | etot = -5.62847194910516 +699000 ekin = 3.64411727661991 | erot = 3.9682691228859 | epot = -13.2408583490265 | etot = -5.62847194952073 +700000 ekin = 3.61972386486635 | erot = 4.11779628916703 | epot = -13.3659921037213 | etot = -5.62847194968793 +701000 ekin = 3.57045543139896 | erot = 4.2660564512704 | epot = -13.4649838324058 | etot = -5.62847194973641 +702000 ekin = 3.49917622955587 | erot = 4.41037029504254 | epot = -13.5380184742101 | etot = -5.62847194961164 +703000 ekin = 3.41079978152663 | erot = 4.54773448487633 | epot = -13.5870062157827 | etot = -5.62847194937978 +704000 ekin = 3.3114965725397 | erot = 4.6756046409908 | epot = -13.6155731626146 | etot = -5.62847194908408 +705000 ekin = 3.20807903045004 | erot = 4.79162132898958 | epot = -13.6281723082223 | etot = -5.62847194878265 +706000 ekin = 3.10702043893515 | erot = 4.89365607515408 | epot = -13.6291484626345 | etot = -5.62847194854522 +707000 ekin = 3.01353531406683 | erot = 4.97967086429038 | epot = -13.6216781267981 | etot = -5.62847194844094 +708000 ekin = 2.93091332941399 | erot = 5.04739802068841 | epot = -13.6067832986194 | etot = -5.628471948517 +709000 ekin = 2.86026033869288 | erot = 5.09399325404994 | epot = -13.5827255415173 | etot = -5.6284719487745 +710000 ekin = 2.80069789530487 | erot = 5.11589857305232 | epot = -13.5450684175168 | etot = -5.62847194915956 +711000 ekin = 2.74994326396353 | erot = 5.10911210239552 | epot = -13.4875273159283 | etot = -5.62847194956922 +712000 ekin = 2.70509857015251 | erot = 5.06990681763261 | epot = -13.4034773376645 | etot = -5.62847194987941 +713000 ekin = 2.66343594230655 | erot = 4.99582282597876 | epot = -13.2877307182695 | etot = -5.62847194998418 +714000 ekin = 2.62297982855774 | erot = 4.88658411840125 | epot = -13.1380358967925 | etot = -5.62847194983347 +715000 ekin = 2.58275404748664 | erot = 4.74456650534358 | epot = -12.9557925022798 | etot = -5.62847194944956 +716000 ekin = 2.54267933968741 | erot = 4.57461726490259 | epot = -12.7457685535018 | etot = -5.62847194891177 +717000 ekin = 2.50334692005626 | erot = 4.38348005478918 | epot = -12.5152989228446 | etot = -5.62847194799919 +718000 ekin = 2.46867182037462 | erot = 4.18280619321959 | epot = -12.2799499613367 | etot = -5.62847194774247 +719000 ekin = 2.44027484649155 | erot = 3.97913844302635 | epot = -12.0478852370095 | etot = -5.62847194749158 +720000 ekin = 2.41790751016686 | erot = 3.77617089323842 | epot = -11.8225503506562 | etot = -5.62847194725097 +721000 ekin = 2.4013090030809 | erot = 3.57751641392362 | epot = -11.6072973640278 | etot = -5.62847194702331 +722000 ekin = 2.39001969427645 | erot = 3.38620933361414 | epot = -11.4047009749069 | etot = -5.62847194701633 +723000 ekin = 2.38288808203368 | erot = 3.20447847618438 | epot = -11.215838504937 | etot = -5.62847194671893 +724000 ekin = 2.38038137244362 | erot = 3.03585463103371 | epot = -11.0447079499256 | etot = -5.62847194644831 +725000 ekin = 2.38334904372001 | erot = 2.88343528884769 | epot = -10.8952562787756 | etot = -5.62847194620792 +726000 ekin = 2.39277988807282 | erot = 2.74974572532646 | epot = -10.7709975594025 | etot = -5.62847194600324 +727000 ekin = 2.40968215732956 | erot = 2.63676770307688 | epot = -10.6749218062468 | etot = -5.62847194584036 +728000 ekin = 2.42515137983546 | erot = 2.54412147900357 | epot = -10.5977448181919 | etot = -5.62847195935292 +729000 ekin = 2.40297855334107 | erot = 2.5147599996189 | epot = -10.5462104923891 | etot = -5.62847193942917 +730000 ekin = 2.46310039284473 | erot = 2.5408883827304 | epot = -10.6324607145523 | etot = -5.62847193897719 +731000 ekin = 2.53308642097414 | erot = 2.5495438694937 | epot = -10.7111022295357 | etot = -5.62847193906789 +732000 ekin = 2.61398262096627 | erot = 2.58024874608507 | epot = -10.8227033063277 | etot = -5.62847193927639 +733000 ekin = 2.704048584519 | erot = 2.63167940204765 | epot = -10.9641999262121 | etot = -5.62847193964548 +734000 ekin = 2.80051950073999 | erot = 2.70132929849079 | epot = -11.1303207394526 | etot = -5.62847194022178 +735000 ekin = 2.89941283725732 | erot = 2.78510796771905 | epot = -11.3129927460112 | etot = -5.62847194103486 +736000 ekin = 2.99560133067684 | erot = 2.87741009025007 | epot = -11.5014833620231 | etot = -5.62847194109622 +737000 ekin = 3.08481605492428 | erot = 2.97524489368851 | epot = -11.6885328905953 | etot = -5.62847194198254 +738000 ekin = 3.16217862825841 | erot = 3.07317374877763 | epot = -11.8638243198366 | etot = -5.62847194280053 +739000 ekin = 3.2233603722403 | erot = 3.16493875128737 | epot = -12.0167710668757 | etot = -5.62847194334805 +740000 ekin = 3.26585131628546 | erot = 3.24522139633931 | epot = -12.1395446570561 | etot = -5.62847194443136 +741000 ekin = 3.28375382512678 | erot = 3.29991441183865 | epot = -12.2121401813946 | etot = -5.62847194442916 +742000 ekin = 3.27631313155608 | erot = 3.32408611703107 | epot = -12.2288711925279 | etot = -5.62847194394075 +743000 ekin = 3.24737724810676 | erot = 3.32046927265112 | epot = -12.1963184639576 | etot = -5.62847194319976 +744000 ekin = 3.20210603620692 | erot = 3.294015511799 | epot = -12.1245934904241 | etot = -5.62847194241819 +745000 ekin = 3.14567705905112 | erot = 3.25033567001763 | epot = -12.024484670782 | etot = -5.62847194171325 +746000 ekin = 3.08279906289069 | erot = 3.19521988685792 | epot = -11.9064908906143 | etot = -5.62847194086568 +747000 ekin = 3.01768881751512 | erot = 3.13473855311027 | epot = -11.7808993110087 | etot = -5.62847194038335 +748000 ekin = 2.95302867444292 | erot = 3.07321432141834 | epot = -11.6547149358074 | etot = -5.62847193994612 +749000 ekin = 2.89104396146017 | erot = 3.01469856695175 | epot = -11.5342144679434 | etot = -5.62847193953148 +750000 ekin = 2.83379417430944 | erot = 2.96315742645413 | epot = -11.4254235398979 | etot = -5.6284719391343 +751000 ekin = 2.78329891282507 | erot = 2.9224177744474 | epot = -11.3341886260363 | etot = -5.62847193876383 +752000 ekin = 2.74156846318393 | erot = 2.89600799312975 | epot = -11.2660483947513 | etot = -5.62847193843758 +753000 ekin = 2.71056677631148 | erot = 2.88693753444123 | epot = -11.2259762489326 | etot = -5.62847193817986 +754000 ekin = 2.69212502654351 | erot = 2.89743125949813 | epot = -11.2180282240637 | etot = -5.62847193802201 +755000 ekin = 2.6877653835852 | erot = 2.928498710925 | epot = -11.2447360325848 | etot = -5.62847193807463 +756000 ekin = 2.69845743031617 | erot = 2.97938409367356 | epot = -11.306313462225 | etot = -5.62847193823524 +757000 ekin = 2.72458496413561 | erot = 3.04788425631061 | epot = -11.4009411590836 | etot = -5.62847193863741 +758000 ekin = 2.76540921283034 | erot = 3.12962823291443 | epot = -11.5235093850627 | etot = -5.6284719393179 +759000 ekin = 2.81868342066529 | erot = 3.21794575404794 | epot = -11.6651011149743 | etot = -5.62847194026106 +760000 ekin = 2.88053746483065 | erot = 3.30429272411189 | epot = -11.8133021302896 | etot = -5.62847194134709 +761000 ekin = 2.94600007680037 | erot = 3.37947250562756 | epot = -11.953944524754 | etot = -5.6284719423261 +762000 ekin = 3.01037281092737 | erot = 3.43568700387917 | epot = -12.0745317576972 | etot = -5.62847194289063 +763000 ekin = 3.07103775545926 | erot = 3.46881600090596 | epot = -12.1683256992094 | etot = -5.62847194284419 +764000 ekin = 3.12866395092591 | erot = 3.4797503971339 | epot = -12.236886290297 | etot = -5.62847194223723 +765000 ekin = 3.18696433146488 | erot = 3.47390232179098 | epot = -12.2893385945895 | etot = -5.62847194133365 +766000 ekin = 3.25112146476814 | erot = 3.45917589093114 | epot = -12.3387692961499 | etot = -5.62847194045064 +767000 ekin = 3.32577328229762 | erot = 3.44357056041142 | epot = -12.3978157825305 | etot = -5.62847193982147 +768000 ekin = 3.41341833407264 | erot = 3.43342634964742 | epot = -12.475316623275 | etot = -5.62847193955494 +769000 ekin = 3.5136159797232 | erot = 3.43258837722228 | epot = -12.5746762966054 | etot = -5.62847193965994 +770000 ekin = 3.62296220629094 | erot = 3.44225950952588 | epot = -12.6936936559007 | etot = -5.62847194008384 +771000 ekin = 3.67754209912591 | erot = 3.42051682736877 | epot = -12.7265308943046 | etot = -5.62847196780991 +772000 ekin = 3.59351734120376 | erot = 3.3584968550635 | epot = -12.5804861298099 | etot = -5.62847193354268 +773000 ekin = 3.58504863486503 | erot = 3.48413941929351 | epot = -12.6976599874309 | etot = -5.6284719332724 +774000 ekin = 3.69556246693316 | erot = 3.75600381558271 | epot = -13.080038251317 | etot = -5.62847196880115 +775000 ekin = 3.75799647030805 | erot = 3.87395641031774 | epot = -13.2604248531724 | etot = -5.62847197254658 +776000 ekin = 3.76514931049521 | erot = 3.89275295634025 | epot = -13.2863742395547 | etot = -5.62847197271923 +777000 ekin = 3.74852837975917 | erot = 3.88975944424646 | epot = -13.2667597963548 | etot = -5.62847197234917 +778000 ekin = 3.71300754059353 | erot = 3.86527182221224 | epot = -13.2067513344401 | etot = -5.6284719716343 +779000 ekin = 3.66665793112593 | erot = 3.82295167591176 | epot = -13.1180815775701 | etot = -5.62847197053246 +780000 ekin = 3.61972773179476 | erot = 3.76957330535322 | epot = -13.0177730064367 | etot = -5.62847196928869 +781000 ekin = 3.58276242557081 | erot = 3.71368279721232 | epot = -12.9249171909853 | etot = -5.62847196820216 +782000 ekin = 3.56434384316015 | erot = 3.66344621658085 | epot = -12.856262027254 | etot = -5.62847196751304 +783000 ekin = 3.56907083402848 | erot = 3.62459601401305 | epot = -12.8221388154979 | etot = -5.62847196745638 +784000 ekin = 3.59655578195885 | erot = 3.59908724287649 | epot = -12.8241149926476 | etot = -5.62847196781224 +785000 ekin = 3.64263842895723 | erot = 3.58559579698648 | epot = -12.8567061944369 | etot = -5.62847196849322 +786000 ekin = 3.70061363576283 | erot = 3.58032714309407 | epot = -12.9094127481439 | etot = -5.62847196928699 +787000 ekin = 3.76290289532741 | erot = 3.57827846505882 | epot = -12.9696533304352 | etot = -5.62847197004894 +788000 ekin = 3.8223069124302 | erot = 3.5743207934823 | epot = -13.0250996765887 | etot = -5.6284719706762 +789000 ekin = 3.87288355996755 | erot = 3.56402750525542 | epot = -13.0653830363309 | etot = -5.62847197110791 +790000 ekin = 3.91054381103969 | erot = 3.54422213343056 | epot = -13.0832379157399 | etot = -5.62847197126964 +791000 ekin = 3.93344679975163 | erot = 3.51333982568902 | epot = -13.0752585966263 | etot = -5.62847197118567 +792000 ekin = 3.94193166965662 | erot = 3.47142235465919 | epot = -13.0418259952225 | etot = -5.62847197090671 +793000 ekin = 3.93805337446381 | erot = 3.41982689831729 | epot = -12.9863522432875 | etot = -5.62847197050639 +794000 ekin = 3.92496167480954 | erot = 3.36081973463659 | epot = -12.9142533795016 | etot = -5.62847197005551 +795000 ekin = 3.9063184317544 | erot = 3.29713731817139 | epot = -12.8319277195354 | etot = -5.62847196960964 +796000 ekin = 3.88587920063779 | erot = 3.23158100792164 | epot = -12.745932177765 | etot = -5.62847196920561 +797000 ekin = 3.86724402793311 | erot = 3.16668037637107 | epot = -12.6623963731684 | etot = -5.62847196886419 +798000 ekin = 3.85371944422422 | erot = 3.10446220715859 | epot = -12.5866536199751 | etot = -5.62847196859227 +799000 ekin = 3.84821326092654 | erot = 3.04637406866006 | epot = -12.5230592979746 | etot = -5.62847196838804 +800000 ekin = 3.85308746082701 | erot = 2.99338091126559 | epot = -12.474940340337 | etot = -5.62847196824438 +801000 ekin = 3.86994742083567 | erot = 2.94620265059397 | epot = -12.4446220395853 | etot = -5.62847196815562 +802000 ekin = 3.89938743521584 | erot = 2.90559564219863 | epot = -12.4334550455353 | etot = -5.62847196812086 +803000 ekin = 3.94077451951464 | erot = 2.8725536316443 | epot = -12.4418001193023 | etot = -5.62847196814334 +804000 ekin = 3.992174455156 | erot = 2.84833794155936 | epot = -12.4689843649416 | etot = -5.62847196822621 +805000 ekin = 4.05048829003811 | erot = 2.83432176456862 | epot = -12.5132820229749 | etot = -5.62847196836813 +806000 ekin = 4.11178329733929 | erot = 2.83170980342237 | epot = -12.5719650693255 | etot = -5.62847196856381 +807000 ekin = 4.17172086379981 | erot = 2.84122318449694 | epot = -12.6414160171043 | etot = -5.62847196880753 +808000 ekin = 4.22595471211098 | erot = 2.86283161279705 | epot = -12.7172582940025 | etot = -5.62847196909444 +809000 ekin = 4.27041103459019 | erot = 2.89559061413246 | epot = -12.7944736181418 | etot = -5.62847196941918 +810000 ekin = 4.30143579161335 | erot = 2.93761851692464 | epot = -12.8675262783088 | etot = -5.62847196977087 +811000 ekin = 4.31585912498473 | erot = 2.98622782411963 | epot = -12.9305589192329 | etot = -5.62847197012855 +812000 ekin = 4.31104963144209 | erot = 3.03819974772186 | epot = -12.9777213496236 | etot = -5.62847197045961 +813000 ekin = 4.28501152870088 | erot = 3.09015837117713 | epot = -13.0036418706033 | etot = -5.62847197072532 +814000 ekin = 4.23653530268496 | erot = 3.13897206771779 | epot = -13.0039793412913 | etot = -5.6284719708885 +815000 ekin = 4.16537042780704 | erot = 3.18209773884163 | epot = -12.9759401375723 | etot = -5.62847197092361 +816000 ekin = 4.0723651748252 | erot = 3.21779646454099 | epot = -12.9186336101891 | etot = -5.6284719708229 +817000 ekin = 3.95951977440384 | erot = 3.24518380301937 | epot = -12.8331755480214 | etot = -5.62847197059822 +818000 ekin = 3.8299176268559 | erot = 3.26412066908298 | epot = -12.7225102662203 | etot = -5.62847197028138 +819000 ekin = 3.68753356704803 | erot = 3.2749890293617 | epot = -12.5909945663147 | etot = -5.62847196990494 +820000 ekin = 3.53699106775342 | erot = 3.27842149115945 | epot = -12.4438845284247 | etot = -5.62847196951186 +821000 ekin = 3.38323613843139 | erot = 3.27505502188844 | epot = -12.2867631294542 | etot = -5.62847196913438 +822000 ekin = 3.23123737421303 | erot = 3.26537695375067 | epot = -12.1250862967552 | etot = -5.62847196879146 +823000 ekin = 3.08574116264606 | erot = 3.24970236684612 | epot = -11.9639154979793 | etot = -5.62847196848715 +824000 ekin = 2.9510991983436 | erot = 3.22828590286759 | epot = -11.8078570694242 | etot = -5.62847196821301 +825000 ekin = 2.8311716727824 | erot = 3.20152981096286 | epot = -11.6611734516996 | etot = -5.62847196795438 +826000 ekin = 2.72929448912935 | erot = 3.17021233026683 | epot = -11.5279787870942 | etot = -5.62847196769802 +827000 ekin = 2.64828540283224 | erot = 3.13564460944143 | epot = -11.4124019797145 | etot = -5.62847196744083 +828000 ekin = 2.59045268678287 | erot = 3.09968027868469 | epot = -11.3186049326611 | etot = -5.62847196719356 +829000 ekin = 2.55756748898929 | erot = 3.06454892031733 | epot = -11.2505883762886 | etot = -5.62847196698197 +830000 ekin = 2.55077388282834 | erot = 3.03254604853091 | epot = -11.2117918981989 | etot = -5.62847196683961 +831000 ekin = 2.5704372593064 | erot = 3.00566097440441 | epot = -11.2045702005099 | etot = -5.62847196679914 +832000 ekin = 2.61596870967331 | erot = 2.98524787918955 | epot = -11.2296885557457 | etot = -5.6284719668828 +833000 ekin = 2.68568117685698 | erot = 2.97182255658061 | epot = -11.2859757005329 | etot = -5.62847196709536 +834000 ekin = 2.77673677953563 | erot = 2.96502424291077 | epot = -11.3702329898702 | etot = -5.62847196742382 +835000 ekin = 2.88522064137063 | erot = 2.96372965171537 | epot = -11.4774222609262 | etot = -5.62847196784022 +836000 ekin = 3.00633984429238 | erot = 2.9662686051896 | epot = -11.6010804177916 | etot = -5.62847196830963 +837000 ekin = 3.13471078770169 | erot = 2.97067133236171 | epot = -11.7338540888613 | etot = -5.62847196879791 +838000 ekin = 3.2646797688615 | erot = 2.97489019079408 | epot = -11.8680419289321 | etot = -5.6284719692765 +839000 ekin = 3.39062362028674 | erot = 2.97696578886047 | epot = -11.9960613788722 | etot = -5.62847196972498 +840000 ekin = 3.50719614094131 | erot = 2.97513773468309 | epot = -12.110805845754 | etot = -5.62847197012965 +841000 ekin = 3.6095143031902 | erot = 2.96792302656663 | epot = -12.205909300235 | etot = -5.62847197047821 +842000 ekin = 3.69330308269465 | erot = 2.95419217499661 | epot = -12.2759672284492 | etot = -5.62847197075789 +843000 ekin = 3.75502927972068 | erot = 2.93326273012204 | epot = -12.3167639807943 | etot = -5.62847197095162 +844000 ekin = 3.79205095676114 | erot = 2.90501003325241 | epot = -12.3255329610536 | etot = -5.62847197104003 +845000 ekin = 3.80278826916113 | erot = 2.86997708374397 | epot = -12.3012373239095 | etot = -5.6284719710044 +846000 ekin = 3.7868907831117 | erot = 2.82944607213409 | epot = -12.2448088260797 | etot = -5.62847197083392 +847000 ekin = 3.74534923711505 | erot = 2.78543387975461 | epot = -12.1592550874022 | etot = -5.62847197053249 +848000 ekin = 3.68048960876388 | erot = 2.74058491210611 | epot = -12.0495464909921 | etot = -5.6284719701221 +849000 ekin = 3.59580402250911 | erot = 2.6979547346253 | epot = -11.9222307267798 | etot = -5.62847196964534 +850000 ekin = 3.49561210992167 | erot = 2.66069826286262 | epot = -11.7847823419402 | etot = -5.62847196915593 +851000 ekin = 3.38460421156482 | erot = 2.63169878981261 | epot = -11.6447749700886 | etot = -5.62847196871115 +852000 ekin = 3.2673583461708 | erot = 2.61319105472478 | epot = -11.5090213692559 | etot = -5.62847196836028 +853000 ekin = 3.14792970820425 | erot = 2.6064404595508 | epot = -11.3828421358873 | etot = -5.62847196813225 +854000 ekin = 3.02961721482008 | erot = 2.61155167708395 | epot = -11.2696408599309 | etot = -5.62847196802691 +855000 ekin = 2.91497870639192 | erot = 2.62749311900426 | epot = -11.1709437934187 | etot = -5.6284719680225 +856000 ekin = 2.80592683640508 | erot = 2.65229723518904 | epot = -11.0866960396745 | etot = -5.62847196808038 +857000 ekin = 2.70394323106257 | erot = 2.68342637128184 | epot = -11.0158415705022 | etot = -5.62847196815778 +858000 ekin = 2.61028085018917 | erot = 2.7182087445085 | epot = -10.9569615629193 | etot = -5.62847196822162 +859000 ekin = 2.52608469683041 | erot = 2.75423459862355 | epot = -10.9087912637081 | etot = -5.62847196825415 +860000 ekin = 2.45241725334247 | erot = 2.78962480116096 | epot = -10.8705140227566 | etot = -5.62847196825313 +861000 ekin = 2.39021948320316 | erot = 2.82313150338326 | epot = -10.8418229548146 | etot = -5.62847196822818 +862000 ekin = 2.34025129546523 | erot = 2.85407946378513 | epot = -10.822802727446 | etot = -5.62847196819566 +863000 ekin = 2.30304188835595 | erot = 2.88219277632016 | epot = -10.813706632849 | etot = -5.62847196817294 +864000 ekin = 2.27886006072096 | erot = 2.90737073870793 | epot = -10.8147027676044 | etot = -5.62847196817555 +865000 ekin = 2.26770197244177 | erot = 2.92947677471433 | epot = -10.825650715369 | etot = -5.6284719682129 +866000 ekin = 2.26929189300013 | erot = 2.94819404241867 | epot = -10.8459579037059 | etot = -5.62847196828711 +867000 ekin = 2.28309242230586 | erot = 2.96298089308274 | epot = -10.8745452837802 | etot = -5.62847196839164 +868000 ekin = 2.30832281717956 | erot = 2.97313399093992 | epot = -10.9099287766329 | etot = -5.62847196851338 +869000 ekin = 2.34398135175733 | erot = 2.97793980532902 | epot = -10.9503931257227 | etot = -5.62847196863633 +870000 ekin = 2.3888674476675 | erot = 2.97686809818229 | epot = -10.9942075145963 | etot = -5.62847196874653 +871000 ekin = 2.44159861809647 | erot = 2.96974175424173 | epot = -11.0398123411752 | etot = -5.62847196883697 +872000 ekin = 2.500619616053 | erot = 2.95681803699978 | epot = -11.0859096219628 | etot = -5.62847196890998 +873000 ekin = 2.56420808139324 | erot = 2.93874614074125 | epot = -11.1314261911097 | etot = -5.62847196897516 +874000 ekin = 2.63049127025364 | erot = 2.91641905805231 | epot = -11.1753822973487 | etot = -5.62847196904273 +875000 ekin = 2.69749664450509 | erot = 2.89079069041083 | epot = -11.2167593040308 | etot = -5.62847196911489 +876000 ekin = 2.76325740882321 | erot = 2.86275138608941 | epot = -11.2544807640928 | etot = -5.62847196918014 +877000 ekin = 2.82597857073924 | erot = 2.83312911678617 | epot = -11.2875796567397 | etot = -5.62847196921427 +878000 ekin = 2.88426506041778 | erot = 2.80282960099576 | epot = -11.3155666305523 | etot = -5.62847196913875 +879000 ekin = 2.93899285505317 | erot = 2.77402557771481 | epot = -11.3414904016818 | etot = -5.62847196891381 +880000 ekin = 2.99074429493992 | erot = 2.74904466423746 | epot = -11.3682609281216 | etot = -5.62847196894421 +881000 ekin = 3.03734868979927 | erot = 2.72816458116911 | epot = -11.3939852397512 | etot = -5.62847196878281 +882000 ekin = 3.07935286329043 | erot = 2.71303253547246 | epot = -11.4208573673789 | etot = -5.62847196861602 +883000 ekin = 3.11756797084552 | erot = 2.70517731879082 | epot = -11.4512172581187 | etot = -5.62847196848236 +884000 ekin = 3.15280252848168 | erot = 2.70569769640385 | epot = -11.486972193293 | etot = -5.62847196840746 +885000 ekin = 3.18571613205173 | erot = 2.71504911575347 | epot = -11.5292372162097 | etot = -5.62847196840455 +886000 ekin = 3.21676773387613 | erot = 2.7329058008883 | epot = -11.5781455032431 | etot = -5.6284719684787 +887000 ekin = 3.24623562424243 | erot = 2.75806669121019 | epot = -11.6327742840859 | etot = -5.62847196863332 +888000 ekin = 3.27425942012452 | erot = 2.78837179681905 | epot = -11.6911031858155 | etot = -5.62847196887192 +889000 ekin = 3.30086478887179 | erot = 2.82064068491563 | epot = -11.7499774429801 | etot = -5.62847196919267 +890000 ekin = 3.3259692487092 | erot = 2.85071439961825 | epot = -11.805155617902 | etot = -5.62847196957451 +891000 ekin = 3.34941253238938 | erot = 2.87373382358962 | epot = -11.8516183259426 | etot = -5.62847196996364 +892000 ekin = 3.37107523562693 | erot = 2.88476437040179 | epot = -11.8843115763022 | etot = -5.62847197027351 +893000 ekin = 3.39111185107035 | erot = 2.87974242660312 | epot = -11.8993262480791 | etot = -5.62847197040564 +894000 ekin = 3.4102321291952 | erot = 2.85650829429513 | epot = -11.895212393781 | etot = -5.62847197029071 +895000 ekin = 3.4298773086987 | erot = 2.81553499424091 | epot = -11.8738842728666 | etot = -5.62847196992698 +896000 ekin = 3.45214148974819 | erot = 2.76001213086012 | epot = -11.8406255899945 | etot = -5.62847196938618 +897000 ekin = 3.47941735610567 | erot = 2.69521466348942 | epot = -11.8031039883802 | etot = -5.6284719687851 +898000 ekin = 3.51352962041553 | erot = 2.62737086724796 | epot = -11.7693724690737 | etot = -5.62847198141017 +899000 ekin = 3.48893911457665 | erot = 2.56291214065495 | epot = -11.6803232246884 | etot = -5.62847196945683 +900000 ekin = 3.45535689334339 | erot = 2.55015985128176 | epot = -11.6339887069773 | etot = -5.62847196235217 +901000 ekin = 3.50186288143693 | erot = 2.58894159239397 | epot = -11.7192764496102 | etot = -5.62847197577932 +902000 ekin = 3.5661021361054 | erot = 2.58196928658372 | epot = -11.7765433952423 | etot = -5.6284719725532 +903000 ekin = 3.62814875862408 | erot = 2.56232070366863 | epot = -11.8189414352198 | etot = -5.62847197292713 +904000 ekin = 3.69112394796104 | erot = 2.55247638433754 | epot = -11.8720723057126 | etot = -5.62847197341403 +905000 ekin = 3.7509128055889 | erot = 2.54985569692194 | epot = -11.9292404764333 | etot = -5.62847197392247 +906000 ekin = 3.80322506785235 | erot = 2.55191272424328 | epot = -11.9836097664451 | etot = -5.62847197434945 +907000 ekin = 3.8443422905769 | erot = 2.55683360451709 | epot = -12.0296478697021 | etot = -5.62847197460815 +908000 ekin = 3.8719006442339 | erot = 2.56394104682641 | epot = -12.0643136657174 | etot = -5.62847197465711 +909000 ekin = 3.88547927567113 | erot = 2.57365301072747 | epot = -12.0876042609108 | etot = -5.62847197451219 +910000 ekin = 3.88680451139339 | erot = 2.5870243564951 | epot = -12.1023008421247 | etot = -5.62847197423622 +911000 ekin = 3.87951720468961 | erot = 2.6050879623703 | epot = -12.1130771409705 | etot = -5.62847197391058 +912000 ekin = 3.86859233859162 | erot = 2.62827701303798 | epot = -12.1253413252393 | etot = -5.62847197360974 +913000 ekin = 3.85955913456261 | erot = 2.65612234870647 | epot = -12.14415345666 | etot = -5.62847197339095 +914000 ekin = 3.85765974452869 | erot = 2.68725904716219 | epot = -12.173390764377 | etot = -5.62847197268608 +915000 ekin = 3.86988559132831 | erot = 2.72155495896482 | epot = -12.219912523155 | etot = -5.62847197286191 +916000 ekin = 3.89721211279105 | erot = 2.75899199674868 | epot = -12.2846760828075 | etot = -5.62847197326774 +917000 ekin = 3.93597306439209 | erot = 2.79756616560857 | epot = -12.3620112037081 | etot = -5.62847197370745 +918000 ekin = 3.98211349749628 | erot = 2.83523643843263 | epot = -12.4458219100817 | etot = -5.6284719741528 +919000 ekin = 4.03109884414175 | erot = 2.86939983142179 | epot = -12.5289706511467 | etot = -5.62847197558313 +920000 ekin = 4.07575007007163 | erot = 2.89203459277258 | epot = -12.5962566387455 | etot = -5.62847197590126 +921000 ekin = 4.11121320371463 | erot = 2.89963705915855 | epot = -12.6393222395139 | etot = -5.62847197664073 +922000 ekin = 4.12946329331047 | erot = 2.89101491395262 | epot = -12.6489501841751 | etot = -5.62847197691201 +923000 ekin = 4.12574551821064 | erot = 2.86656720110585 | epot = -12.6207846962139 | etot = -5.62847197689736 +924000 ekin = 4.09806255856886 | erot = 2.8281743701107 | epot = -12.5547089053139 | etot = -5.62847197663431 +925000 ekin = 4.04683813175561 | erot = 2.77889166059353 | epot = -12.4542017685711 | etot = -5.62847197622196 +926000 ekin = 3.97415980884028 | erot = 2.72240485506924 | epot = -12.3250366396764 | etot = -5.62847197576684 +927000 ekin = 3.88290109598325 | erot = 2.66247239405016 | epot = -12.1738454653642 | etot = -5.62847197533078 +928000 ekin = 3.77619172564078 | erot = 2.60258197099968 | epot = -12.0072456715511 | etot = -5.62847197491066 +929000 ekin = 3.65741733898654 | erot = 2.54590496147566 | epot = -11.8317942749248 | etot = -5.62847197446256 +930000 ekin = 3.53056331325702 | erot = 2.49545263325868 | epot = -11.6544879204598 | etot = -5.62847197394412 +931000 ekin = 3.4005452585423 | erot = 2.45429284761135 | epot = -11.4833100791872 | etot = -5.62847197303357 +932000 ekin = 3.27351307254188 | erot = 2.42812142781794 | epot = -11.3301064729948 | etot = -5.62847197263502 +933000 ekin = 3.15479412762404 | erot = 2.4201742871754 | epot = -11.2034403870324 | etot = -5.628471972233 +934000 ekin = 3.04934557157637 | erot = 2.43124949772708 | epot = -11.1090670411841 | etot = -5.62847197188061 +935000 ekin = 2.96178382671725 | erot = 2.46165171577527 | epot = -11.0519075141149 | etot = -5.62847197162238 +936000 ekin = 2.89581269331775 | erot = 2.51113391217417 | epot = -11.0354185769758 | etot = -5.6284719714839 +937000 ekin = 2.85385879458329 | erot = 2.57889786067944 | epot = -11.061228626733 | etot = -5.62847197147029 +938000 ekin = 2.83694342945423 | erot = 2.66364816189635 | epot = -11.1290635629205 | etot = -5.6284719715699 +939000 ekin = 2.84476696195415 | erot = 2.76369076698157 | epot = -11.2369297006932 | etot = -5.62847197175744 +940000 ekin = 2.8759532044385 | erot = 2.87707537856042 | epot = -11.3815005549978 | etot = -5.62847197199888 +941000 ekin = 2.92838858131787 | erot = 3.00178159707388 | epot = -11.5586421506475 | etot = -5.62847197225574 +942000 ekin = 2.99958691478888 | erot = 3.13593595472591 | epot = -11.7639948420076 | etot = -5.62847197249282 +943000 ekin = 3.08701486089968 | erot = 3.27802584035403 | epot = -11.9935126739376 | etot = -5.62847197268385 +944000 ekin = 3.186586872159 | erot = 3.42629435721361 | epot = -12.2413532032652 | etot = -5.62847197389261 +945000 ekin = 3.29120912172941 | erot = 3.57701253406485 | epot = -12.496693630207 | etot = -5.6284719744127 +946000 ekin = 3.39621217445015 | erot = 3.72637389347036 | epot = -12.7510580429265 | etot = -5.62847197500597 +947000 ekin = 3.49687303138286 | erot = 3.86977321126905 | epot = -12.9951182183484 | etot = -5.62847197569646 +948000 ekin = 3.58827211267957 | erot = 4.00151346858439 | epot = -13.2182575577498 | etot = -5.62847197648584 +949000 ekin = 3.66536645495548 | erot = 4.11475106100546 | epot = -13.4085894932989 | etot = -5.62847197733792 +950000 ekin = 3.72323941993302 | erot = 4.2018019175768 | epot = -13.553513315681 | etot = -5.62847197817117 +951000 ekin = 3.75754185646123 | erot = 4.25489778213983 | epot = -13.6409116174654 | etot = -5.62847197886429 +952000 ekin = 3.76507381614856 | erot = 4.26734583549593 | epot = -13.6608916309242 | etot = -5.62847197927968 +953000 ekin = 3.74438822307989 | erot = 4.23487585385495 | epot = -13.607736056235 | etot = -5.62847197930019 +954000 ekin = 3.69625242862099 | erot = 4.15681815233244 | epot = -13.4815425598219 | etot = -5.6284719788685 +955000 ekin = 3.62380420138425 | erot = 4.03673171571548 | epot = -13.2890078951114 | etot = -5.62847197801164 +956000 ekin = 3.52555336672213 | erot = 3.88073805038935 | epot = -13.0347633967538 | etot = -5.62847197964228 +957000 ekin = 3.39894639005913 | erot = 3.70474137600897 | epot = -12.7321597406528 | etot = -5.6284719745847 +958000 ekin = 3.27782879331305 | erot = 3.53760737148217 | epot = -12.4439081377568 | etot = -5.62847197296156 +959000 ekin = 3.17835028496736 | erot = 3.38602207543512 | epot = -12.192844335218 | etot = -5.62847197481551 +960000 ekin = 3.09019087769108 | erot = 3.23509493447278 | epot = -11.9537577886205 | etot = -5.62847197645667 +961000 ekin = 3.00426259180557 | erot = 3.0824813352864 | epot = -11.7152159026405 | etot = -5.62847197554848 +962000 ekin = 2.92693479803565 | erot = 2.94805480831314 | epot = -11.5034615816837 | etot = -5.62847197533487 +963000 ekin = 2.85972055487714 | erot = 2.83488454510921 | epot = -11.3230770750156 | etot = -5.62847197502922 +964000 ekin = 2.80427359327328 | erot = 2.74583973131526 | epot = -11.178585299439 | etot = -5.62847197485047 +965000 ekin = 2.76170821909769 | erot = 2.68249826129849 | epot = -11.0726784551929 | etot = -5.62847197479672 +966000 ekin = 2.73254763777982 | erot = 2.64503833012218 | epot = -11.0060579427772 | etot = -5.62847197487522 +967000 ekin = 2.71665521991785 | erot = 2.63218922372615 | epot = -10.9773164187349 | etot = -5.62847197509087 +968000 ekin = 2.71315992354632 | erot = 2.64124364192698 | epot = -10.9828755409038 | etot = -5.62847197543047 +969000 ekin = 2.72046614537744 | erot = 2.66825860642096 | epot = -11.017196727654 | etot = -5.6284719758556 +970000 ekin = 2.73639578907595 | erot = 2.70848274121872 | epot = -11.0733505066075 | etot = -5.62847197631278 +971000 ekin = 2.75849383127184 | erot = 2.75695664167746 | epot = -11.1439224496111 | etot = -5.62847197666182 +972000 ekin = 2.78540546269541 | erot = 2.80984083718468 | epot = -11.2237182768147 | etot = -5.62847197693461 +973000 ekin = 2.81581408876755 | erot = 2.86412704719854 | epot = -11.3084131130852 | etot = -5.62847197711915 +974000 ekin = 2.84847995081039 | erot = 2.91762904242811 | epot = -11.3945809704478 | etot = -5.62847197720934 +975000 ekin = 2.88260770758503 | erot = 2.96920774161524 | epot = -11.4802874264075 | etot = -5.62847197720723 +976000 ekin = 2.90702474113454 | erot = 3.01964919041985 | epot = -11.5551459331455 | etot = -5.62847200159107 +977000 ekin = 2.82994037043752 | erot = 3.10467595319514 | epot = -11.5630883014867 | etot = -5.62847197785407 +978000 ekin = 2.82908362067085 | erot = 3.22546638969981 | epot = -11.6830220140927 | etot = -5.62847200372201 +979000 ekin = 2.8370610010888 | erot = 3.25481873071581 | epot = -11.7203517218855 | etot = -5.62847199008084 +980000 ekin = 2.83601345129769 | erot = 3.27042511574271 | epot = -11.7349105571566 | etot = -5.62847199011619 +981000 ekin = 2.82679467506443 | erot = 3.27908746079809 | epot = -11.7343541260202 | etot = -5.6284719901577 +982000 ekin = 2.80889457079111 | erot = 3.2809065834536 | epot = -11.7182731444468 | etot = -5.62847199020213 +983000 ekin = 2.78208898645713 | erot = 3.27578647134014 | epot = -11.6863474480256 | etot = -5.62847199022831 +984000 ekin = 2.74660136884853 | erot = 3.26353952354967 | epot = -11.6386128825996 | etot = -5.62847199020144 +985000 ekin = 2.70333214423332 | erot = 3.24411390942185 | epot = -11.5759180437397 | etot = -5.62847199008455 +986000 ekin = 2.65408912738725 | erot = 3.21786526393144 | epot = -11.5004263811691 | etot = -5.62847198985045 +987000 ekin = 2.57871632303265 | erot = 3.17247279054186 | epot = -11.3796611079074 | etot = -5.62847199433287 +988000 ekin = 2.53018926050092 | erot = 3.15315340264677 | epot = -11.3118146650989 | etot = -5.62847200195117 +989000 ekin = 2.4956627810317 | erot = 3.12952117262699 | epot = -11.253655945603 | etot = -5.62847199194432 +990000 ekin = 2.46227182390165 | erot = 3.09741757651199 | epot = -11.1881613918028 | etot = -5.62847199138918 +991000 ekin = 2.44592299128019 | erot = 3.07158094882325 | epot = -11.1459759312298 | etot = -5.62847199112639 +992000 ekin = 2.45174281446408 | erot = 3.0561104834769 | epot = -11.1363252888672 | etot = -5.62847199092623 +993000 ekin = 2.48099671570252 | erot = 3.05281518051754 | epot = -11.1622838869926 | etot = -5.62847199077251 +994000 ekin = 2.53415670131493 | erot = 3.06359154316083 | epot = -11.2262202351627 | etot = -5.62847199068692 +995000 ekin = 2.6108885321789 | erot = 3.09015398504997 | epot = -11.3295145079077 | etot = -5.62847199067886 +996000 ekin = 2.71011819620561 | erot = 3.1337829867022 | epot = -11.4723731736583 | etot = -5.62847199075047 +997000 ekin = 2.83015603232536 | erot = 3.19515267699556 | epot = -11.6537807002222 | etot = -5.6284719909013 +998000 ekin = 2.9687857160077 | erot = 3.27423191355817 | epot = -11.8714896207065 | etot = -5.62847199114061 +999000 ekin = 3.12322522658256 | erot = 3.37022004732785 | epot = -12.1219172654051 | etot = -5.62847199149472 +1000000 ekin = 3.2899065057238 | erot = 3.48146010729922 | epot = -12.3998386050297 | etot = -5.62847199200664 + 1000000 0.14621807 -0.83009398 0.055104069 -0.56937076 4.8223734e-05 64000 +Loop time of 19.1599 on 4 procs for 1000000 steps with 16 atoms + +Performance: 45094.124 tau/day, 52192.273 timesteps/s +99.5% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 4.6477 | 8.0143 | 10.588 | 80.6 | 41.83 +Bond | 0.24825 | 0.37899 | 0.50101 | 14.6 | 1.98 +Neigh | 0.009732 | 0.0098287 | 0.009891 | 0.1 | 0.05 +Comm | 5.7912 | 8.1786 | 11.805 | 81.8 | 42.69 +Output | 0.096764 | 0.1038 | 0.12074 | 3.1 | 0.54 +Modify | 0.77772 | 0.86731 | 0.96892 | 9.2 | 4.53 +Other | | 1.607 | | | 8.39 + +Nlocal: 4.00000 ave 4 max 4 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 12.0000 ave 12 max 12 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Neighs: 26.5000 ave 47 max 9 min +Histogram: 1 1 0 0 0 0 1 0 0 1 + +Total # of neighbors = 106 +Ave neighs/atom = 6.6250000 +Ave special neighs/atom = 3.7500000 +Neighbor list builds = 1000 +Dangerous builds = 0 + +write_data last_config.${number}.* nocoeff +write_data last_config.2.* nocoeff +System init for write_data ... +#write_restart last_config.${number}.* +Total wall time: 0:00:19 diff --git a/examples/PACKAGES/cgdna/examples/test.sh b/examples/PACKAGES/cgdna/examples/test.sh new file mode 100755 index 0000000000..795be9ef88 --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/test.sh @@ -0,0 +1,232 @@ +#! /bin/bash + +DATE='2Jul21' +LMPDIR=/Users/ohenrich/Work/code/lammps + +SRCDIR=$LMPDIR/src +EXDIR=$LMPDIR/examples/PACKAGES/cgdna/examples + +if [ $# -eq 1 ] && [ $1 = run ]; then + echo '# Compiling executable in' $SRCDIR + + cd $SRCDIR + make clean-all + make -j8 mpi + + ###################################################### + echo '# Running oxDNA duplex1 test' + cd $EXDIR/oxDNA/duplex1 + mkdir test + cd test + cp $SRCDIR/lmp_mpi . + cp ../in.duplex1 . + cp ../data.duplex1 . + + mpirun -np 1 ./lmp_mpi < in.duplex1 > /dev/null + mv log.lammps log.$DATE.duplex1.g++.1 + grep etot log.$DATE.duplex1.g++.1 > e_test.dat + grep etot ../log*1 > e_old.dat + ndiff -relerr 1e-8 e_test.dat e_old.dat + + mpirun -np 4 ./lmp_mpi < in.duplex1 > /dev/null + mv log.lammps log.$DATE.duplex1.g++.4 + grep etot log.$DATE.duplex1.g++.4 > e_test.dat + grep etot ../log*4 > e_old.dat + ndiff -relerr 1e-8 e_test.dat e_old.dat + + ###################################################### + + ###################################################### + echo '# Running oxDNA duplex2 test' + cd $EXDIR/oxDNA/duplex2 + mkdir test + cd test + cp $SRCDIR/lmp_mpi . + cp ../in.duplex2 . + cp ../data.duplex2 . + + mpirun -np 1 ./lmp_mpi < in.duplex2 > /dev/null + mv log.lammps log.$DATE.duplex2.g++.1 + grep etot log.$DATE.duplex2.g++.1 > e_test.dat + grep etot ../log*1 > e_old.dat + ndiff -relerr 1e-8 e_test.dat e_old.dat + + mpirun -np 4 ./lmp_mpi < in.duplex2 > /dev/null + mv log.lammps log.$DATE.duplex2.g++.4 + grep etot log.$DATE.duplex2.g++.4 > e_test.dat + grep etot ../log*4 > e_old.dat + ndiff -relerr 1e-8 e_test.dat e_old.dat + + ###################################################### + + ###################################################### + echo '# Running oxDNA2 duplex1 test' + cd $EXDIR/oxDNA2/duplex1 + mkdir test + cd test + cp $SRCDIR/lmp_mpi . + cp ../in.duplex1 . + cp ../data.duplex1 . + + mpirun -np 1 ./lmp_mpi < in.duplex1 > /dev/null + mv log.lammps log.$DATE.duplex1.g++.1 + grep etot log.$DATE.duplex1.g++.1 > e_test.dat + grep etot ../log*1 > e_old.dat + ndiff -relerr 1e-8 e_test.dat e_old.dat + + mpirun -np 4 ./lmp_mpi < in.duplex1 > /dev/null + mv log.lammps log.$DATE.duplex1.g++.4 + grep etot log.$DATE.duplex1.g++.4 > e_test.dat + grep etot ../log*4 > e_old.dat + ndiff -relerr 1e-8 e_test.dat e_old.dat + + ###################################################### + + ###################################################### + echo '# Running oxDNA2 duplex2 test' + cd $EXDIR/oxDNA2/duplex2 + mkdir test + cd test + cp $SRCDIR/lmp_mpi . + cp ../in.duplex2 . + cp ../data.duplex2 . + + mpirun -np 1 ./lmp_mpi < in.duplex2 > /dev/null + mv log.lammps log.$DATE.duplex2.g++.1 + grep etot log.$DATE.duplex2.g++.1 > e_test.dat + grep etot ../log*1 > e_old.dat + ndiff -relerr 1e-8 e_test.dat e_old.dat + + mpirun -np 4 ./lmp_mpi < in.duplex2 > /dev/null + mv log.lammps log.$DATE.duplex2.g++.4 + grep etot log.$DATE.duplex2.g++.4 > e_test.dat + grep etot ../log*4 > e_old.dat + ndiff -relerr 1e-8 e_test.dat e_old.dat + + ###################################################### + + ###################################################### + echo '# Running oxDNA2 duplex3 test' + cd $EXDIR/oxDNA2/duplex3 + mkdir test + cd test + cp $SRCDIR/lmp_mpi . + cp ../in.duplex3 . + cp ../data.duplex3 . + + mpirun -np 1 ./lmp_mpi < in.duplex3 > /dev/null + mv log.lammps log.$DATE.duplex3.g++.1 + grep etot log.$DATE.duplex3.g++.1 > e_test.dat + grep etot ../log*1 > e_old.dat + ndiff -relerr 1e-8 e_test.dat e_old.dat + + mpirun -np 4 ./lmp_mpi < in.duplex3 > /dev/null + mv log.lammps log.$DATE.duplex3.g++.4 + grep etot log.$DATE.duplex3.g++.4 > e_test.dat + grep etot ../log*4 > e_old.dat + ndiff -relerr 1e-8 e_test.dat e_old.dat + + ###################################################### + + ###################################################### + echo '# Running oxDNA2 unique_bp test' + cd $EXDIR/oxDNA2/unique_bp + mkdir test + cd test + cp $SRCDIR/lmp_mpi . + cp ../in.duplex4.4type . + cp ../in.duplex4.8type . + cp ../data.duplex4.4type . + cp ../data.duplex4.8type . + + mpirun -np 1 ./lmp_mpi < in.duplex4.4type > /dev/null + mv log.lammps log.$DATE.duplex4.4type.g++.1 + grep etot log.$DATE.duplex4.4type.g++.1 > e_test.dat + grep etot ../log*4type*1 > e_old.dat + ndiff -relerr 1e-8 e_test.dat e_old.dat + + mpirun -np 4 ./lmp_mpi < in.duplex4.4type > /dev/null + mv log.lammps log.$DATE.duplex4.4type.g++.4 + grep etot log.$DATE.duplex4.4type.g++.4 > e_test.dat + grep etot ../log*4type*4 > e_old.dat + ndiff -relerr 1e-8 e_test.dat e_old.dat + + mpirun -np 1 ./lmp_mpi < in.duplex4.8type > /dev/null + mv log.lammps log.$DATE.duplex4.8type.g++.1 + grep etot log.$DATE.duplex4.8type.g++.1 > e_test.dat + grep etot ../log*8type*1 > e_old.dat + ndiff -relerr 1e-8 e_test.dat e_old.dat + + mpirun -np 4 ./lmp_mpi < in.duplex4.8type > /dev/null + mv log.lammps log.$DATE.duplex4.8type.g++.4 + grep etot log.$DATE.duplex4.8type.g++.4 > e_test.dat + grep etot ../log*8type*4 > e_old.dat + ndiff -relerr 1e-8 e_test.dat e_old.dat + + ###################################################### + + ###################################################### + echo '# Running oxDNA2 dsring test' + cd $EXDIR/oxDNA2/dsring + mkdir test + cd test + cp $SRCDIR/lmp_mpi . + cp ../in.dsring . + cp ../data.dsring . + + mpirun -np 1 ./lmp_mpi < in.dsring > /dev/null + mv log.lammps log.$DATE.dsring.g++.1 + grep etot log.$DATE.dsring.g++.1 > e_test.dat + grep etot ../log*1 > e_old.dat + ndiff -relerr 1e-8 e_test.dat e_old.dat + + mpirun -np 4 ./lmp_mpi < in.dsring > /dev/null + mv log.lammps log.$DATE.dsring.g++.4 + grep etot log.$DATE.dsring.g++.4 > e_test.dat + grep etot ../log*4 > e_old.dat + ndiff -relerr 1e-8 e_test.dat e_old.dat + + ###################################################### + + ###################################################### + echo '# Running oxRNA2 duplex2 test' + cd $EXDIR/oxRNA2/duplex2 + mkdir test + cd test + cp $SRCDIR/lmp_mpi . + cp ../in.duplex2 . + cp ../data.duplex2 . + + mpirun -np 1 ./lmp_mpi < in.duplex2 > /dev/null + mv log.lammps log.$DATE.duplex2.g++.1 + grep etot log.$DATE.duplex2.g++.1 > e_test.dat + grep etot ../log*1 > e_old.dat + ndiff -relerr 1e-8 e_test.dat e_old.dat + + mpirun -np 4 ./lmp_mpi < in.duplex2 > /dev/null + mv log.lammps log.$DATE.duplex2.g++.4 + grep etot log.$DATE.duplex2.g++.4 > e_test.dat + grep etot ../log*4 > e_old.dat + ndiff -relerr 1e-8 e_test.dat e_old.dat + + ###################################################### + echo '# Done' + +elif [ $# -eq 1 ] && [ $1 = clean ]; then + echo '# Deleting test directories' + rm -rf $EXDIR/oxDNA/duplex1/test + rm -rf $EXDIR/oxDNA/duplex2/test + rm -rf $EXDIR/oxDNA2/duplex1/test + rm -rf $EXDIR/oxDNA2/duplex2/test + rm -rf $EXDIR/oxDNA2/duplex3/test + rm -rf $EXDIR/oxDNA2/unique_bp/test + rm -rf $EXDIR/oxDNA2/dsring/test + rm -rf $EXDIR/oxRNA2/duplex2/test + echo '# Done' + +else + echo '# Usage:' + echo '# ./test.sh run ... to run test suite' + echo '# ./test.sh clean ... to delete test directories' + +fi diff --git a/examples/PACKAGES/quip/gap_example.xml b/examples/PACKAGES/quip/gap_example.xml index baf9e32bb7..b286925e20 100644 --- a/examples/PACKAGES/quip/gap_example.xml +++ b/examples/PACKAGES/quip/gap_example.xml @@ -1,3 +1,4 @@ + diff --git a/examples/PACKAGES/quip/sw_example.xml b/examples/PACKAGES/quip/sw_example.xml index 8a28a7cd7e..14b829ac34 100644 --- a/examples/PACKAGES/quip/sw_example.xml +++ b/examples/PACKAGES/quip/sw_example.xml @@ -1,3 +1,4 @@ + Stillinger and Weber, Phys. Rev. B 31 p 5262 (1984), extended for other elements. Ge and Si-Ge from Ethier and Lewis '92 diff --git a/examples/README b/examples/README index 4f4f671a29..68825a7dbd 100644 --- a/examples/README +++ b/examples/README @@ -103,7 +103,7 @@ pour: pouring of granular particles into a 3d box, then chute flow prd: parallel replica dynamics of vacancy diffusion in bulk Si python: use of PYTHON package to invoke Python code from input script qeq: use of QEQ package for charge equilibration -reax: RDX and TATB and several other models using ReaxFF +reaxff: RDX and TATB and several other models using ReaxFF rerun: use of rerun and read_dump commands rigid: rigid bodies modeled as independent or coupled shear: sideways shear applied to 2d solid, with and without a void diff --git a/examples/qeq/buck.inc b/examples/qeq/buck.inc new file mode 100644 index 0000000000..af3fe3dfb6 --- /dev/null +++ b/examples/qeq/buck.inc @@ -0,0 +1,22 @@ + +kspace_style pppm 1e-6 + +neighbor 1.0 bin +neigh_modify delay 0 every 1 check yes + +group type1 type 1 +compute charge1 type1 property/atom q +compute q1 type1 reduce ave c_charge1 +group type2 type 2 +compute charge2 type2 property/atom q +compute q2 type2 reduce ave c_charge2 +variable qtot equal count(type1)*c_q1+count(type2)*c_q2 +variable nqeq equal f_2 + +thermo_style custom step pe c_q1 c_q2 v_qtot v_nqeq +thermo 10 +thermo_modify format line "%4d %12.9g %12.8f %12.8f %16.12f %6.0f" + +timestep 0.0001 + +fix 1 all nve diff --git a/examples/qeq/in.qeq.buck b/examples/qeq/in.qeq.buck index 2258a9e2ae..4b74b44186 100644 --- a/examples/qeq/in.qeq.buck +++ b/examples/qeq/in.qeq.buck @@ -1,41 +1,68 @@ # This example demonstrates the use of various fix qeq variants with -# that defines and uses charges, in this case pair_style buck/coul/long +# a pair style using charges, in this case pair_style buck/coul/long units metal atom_style charge read_data data.aC -replicate 2 2 2 +#replicate 2 2 2 pair_style buck/coul/long 12.0 pair_coeff 2 2 1388.77 .3623188 175.0 pair_coeff 1 2 18003 .2052124 133.5381 pair_coeff 1 1 0 .1 0 -kspace_style ewald 1e-6 -neighbor 1.0 bin -neigh_modify delay 0 every 1 check yes +fix 2 all qeq/shielded 1 10 1.0e-20 10 param.qeq2 -group type1 type 1 -compute charge1 type1 property/atom q -compute q1 type1 reduce ave c_charge1 -group type2 type 2 -compute charge2 type2 property/atom q -compute q2 type2 reduce ave c_charge2 -variable qtot equal count(type1)*c_q1+count(type2)*c_q2 - -thermo_style custom step pe c_q1 c_q2 v_qtot -thermo 10 - -timestep 0.0001 +include buck.inc velocity all create 300.0 1281937 -fix 1 all nve +run 0 post no -#fix 2 all qeq/point 1 10 1.0e-6 100 param.qeq2 -#fix 2 all qeq/shielded 1 10 1.0e-6 100 param.qeq2 -#fix 2 all qeq/slater 1 10 1.0e-6 100 param.qeq2 -#fix 2 all qeq/dynamic 1 10 1.0e-4 100 param.qeq2 -fix 2 all qeq/fire 1 10 1.0e-4 100 param.qeq2 +write_restart qeq.restart -run 100 +clear + +print "Using fix qeq/point" +read_restart qeq.restart +fix 2 all qeq/point 1 10 1.0e-6 100 param.qeq2 +include buck.inc + +run 100 + +clear + +print "Using fix qeq/shielded" +read_restart qeq.restart +fix 2 all qeq/shielded 1 10 1.0e-6 100 param.qeq2 +include buck.inc + +run 100 + + +clear + +print "Using fix qeq/slater" +read_restart qeq.restart +fix 2 all qeq/shielded 1 10 1.0e-6 100 param.qeq2 +include buck.inc + +run 100 + +clear + +print "Using fix qeq/dynamic" +read_restart qeq.restart +fix 2 all qeq/dynamic 1 10 1.0e-3 100 param.qeq2 +include buck.inc + +run 100 + +clear + +print "Using fix qeq/fire" +read_restart qeq.restart +fix 2 all qeq/fire 1 10 1.0e-3 100 param.qeq2 +include buck.inc + +run 100 diff --git a/examples/qeq/log.20Apr21.qeq.buck.g++.1 b/examples/qeq/log.20Apr21.qeq.buck.g++.1 new file mode 100644 index 0000000000..d5b41867b1 --- /dev/null +++ b/examples/qeq/log.20Apr21.qeq.buck.g++.1 @@ -0,0 +1,650 @@ +LAMMPS (8 Apr 2021) + using 1 OpenMP thread(s) per MPI task +# This example demonstrates the use of various fix qeq variants with +# a pair style using charges, in this case pair_style buck/coul/long + +units metal +atom_style charge + +read_data data.aC +Reading data file ... + orthogonal box = (0.0000000 0.0000000 0.0000000) to (25.158320 25.158320 28.020256) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 1200 atoms + read_data CPU = 0.009 seconds +#replicate 2 2 2 + +pair_style buck/coul/long 12.0 +pair_coeff 2 2 1388.77 .3623188 175.0 +pair_coeff 1 2 18003 .2052124 133.5381 +pair_coeff 1 1 0 .1 0 + +fix 2 all qeq/shielded 1 10 1.0e-20 10 param.qeq2 + +include buck.inc + +kspace_style pppm 1e-6 + +neighbor 1.0 bin +neigh_modify delay 0 every 1 check yes + +group type1 type 1 +400 atoms in group type1 +compute charge1 type1 property/atom q +compute q1 type1 reduce ave c_charge1 +group type2 type 2 +800 atoms in group type2 +compute charge2 type2 property/atom q +compute q2 type2 reduce ave c_charge2 +variable qtot equal count(type1)*c_q1+count(type2)*c_q2 +variable nqeq equal f_2 + +thermo_style custom step pe c_q1 c_q2 v_qtot v_nqeq +thermo 10 +thermo_modify format line "%4d %12.9g %12.8f %12.8f %16.12f %6.0f" + +timestep 0.0001 + +fix 1 all nve + +velocity all create 300.0 1281937 +run 0 post no +PPPM initialization ... + using 12-bit tables for long-range coulomb (src/kspace.cpp:339) + G vector (1/distance) = 0.30705229 + grid = 48 48 54 + stencil order = 5 + estimated absolute RMS force accuracy = 1.8909403e-05 + estimated relative force accuracy = 1.3131854e-06 + using double precision FFTW3 + 3d grid and FFT values/proc = 184525 124416 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 13 + ghost atom cutoff = 13 + binsize = 6.5, bins = 4 4 5 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair buck/coul/long, perpetual, half/full from (2) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none + (2) fix qeq/shielded, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +WARNING: Fix qeq CG convergence failed (4.357840257025601e-19) after 10 iterations at step 0 (src/QEQ/fix_qeq.cpp:410) +WARNING: Fix qeq CG convergence failed (5.274094378414531e-18) after 10 iterations at step 0 (src/QEQ/fix_qeq.cpp:410) +Per MPI rank memory allocation (min/avg/max) = 38.75 | 38.75 | 38.75 Mbytes +Step PotEng c_q1 c_q2 v_qtot v_nqeq + 0 -2879.00327 0.76536977 -0.38268489 0.000000000000 10 +Loop time of 1.66893e-06 on 1 procs for 0 steps with 1200 atoms + + +write_restart qeq.restart +System init for write_restart ... +PPPM initialization ... + using 12-bit tables for long-range coulomb (src/kspace.cpp:339) + G vector (1/distance) = 0.27644401 + grid = 27 27 30 + stencil order = 5 + estimated absolute RMS force accuracy = 1.4502702e-05 + estimated relative force accuracy = 1.0071569e-06 + using double precision FFTW3 + 3d grid and FFT values/proc = 42772 21870 + +clear + using 1 OpenMP thread(s) per MPI task + +print "Using fix qeq/point" +Using fix qeq/point +read_restart qeq.restart +Reading restart file ... + restart file = 8 Apr 2021, LAMMPS = 8 Apr 2021 + restoring atom style charge from restart + orthogonal box = (0.0000000 0.0000000 0.0000000) to (25.158320 25.158320 28.020256) + 1 by 1 by 1 MPI processor grid + restoring pair style buck/coul/long from restart + 1200 atoms + read_restart CPU = 0.001 seconds +fix 2 all qeq/point 1 10 1.0e-6 100 param.qeq2 +include buck.inc + +kspace_style pppm 1e-6 + +neighbor 1.0 bin +neigh_modify delay 0 every 1 check yes + +group type1 type 1 +400 atoms in group type1 +compute charge1 type1 property/atom q +compute q1 type1 reduce ave c_charge1 +group type2 type 2 +800 atoms in group type2 +compute charge2 type2 property/atom q +compute q2 type2 reduce ave c_charge2 +variable qtot equal count(type1)*c_q1+count(type2)*c_q2 +variable nqeq equal f_2 + +thermo_style custom step pe c_q1 c_q2 v_qtot v_nqeq +thermo 10 +thermo_modify format line "%4d %12.9g %12.8f %12.8f %16.12f %6.0f" + +timestep 0.0001 + +fix 1 all nve + +run 100 +PPPM initialization ... + using 12-bit tables for long-range coulomb (src/kspace.cpp:339) + G vector (1/distance) = 0.27644401 + grid = 27 27 30 + stencil order = 5 + estimated absolute RMS force accuracy = 1.4502702e-05 + estimated relative force accuracy = 1.0071569e-06 + using double precision FFTW3 + 3d grid and FFT values/proc = 42772 21870 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 13 + ghost atom cutoff = 13 + binsize = 6.5, bins = 4 4 5 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair buck/coul/long, perpetual, half/full from (2) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none + (2) fix qeq/point, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 24.69 | 24.69 | 24.69 Mbytes +Step PotEng c_q1 c_q2 v_qtot v_nqeq + 0 -3432.17988 0.85228288 -0.42614144 -0.000000000000 3 + 10 -3452.03328 0.85475605 -0.42737803 -0.000000000000 8 + 20 -3497.57515 0.85994936 -0.42997468 0.000000000000 8 + 30 -3568.22095 0.86767937 -0.43383969 0.000000000001 8 + 40 -3633.24956 0.87335551 -0.43667775 0.000000000000 8 + 50 -3700.10219 0.87805056 -0.43902528 0.000000000000 8 + 60 -3784.36769 0.88402303 -0.44201151 -0.000000000000 8 + 70 -3877.51378 0.89008950 -0.44504475 0.000000000000 8 + 80 -3965.29722 0.89431515 -0.44715757 -0.000000000001 8 + 90 -4048.36764 0.89698588 -0.44849294 0.000000000000 8 + 100 -4118.65809 0.89719102 -0.44859551 0.000000000000 8 +Loop time of 11.5935 on 1 procs for 100 steps with 1200 atoms + +Performance: 0.075 ns/day, 322.041 hours/ns, 8.626 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 | 2.8257 | 2.8257 | 2.8257 | 0.0 | 24.37 +Kspace | 1.2136 | 1.2136 | 1.2136 | 0.0 | 10.47 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.015541 | 0.015541 | 0.015541 | 0.0 | 0.13 +Output | 0.0014489 | 0.0014489 | 0.0014489 | 0.0 | 0.01 +Modify | 7.5351 | 7.5351 | 7.5351 | 0.0 | 64.99 +Other | | 0.00206 | | | 0.02 + +Nlocal: 1200.00 ave 1200 max 1200 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 8100.00 ave 8100 max 8100 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 367600.0 ave 367600 max 367600 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 735200.0 ave 735200 max 735200 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 735200 +Ave neighs/atom = 612.66667 +Neighbor list builds = 0 +Dangerous builds = 0 + +clear + using 1 OpenMP thread(s) per MPI task + +print "Using fix qeq/shielded" +Using fix qeq/shielded +read_restart qeq.restart +Reading restart file ... + restart file = 8 Apr 2021, LAMMPS = 8 Apr 2021 + restoring atom style charge from restart + orthogonal box = (0.0000000 0.0000000 0.0000000) to (25.158320 25.158320 28.020256) + 1 by 1 by 1 MPI processor grid + restoring pair style buck/coul/long from restart + 1200 atoms + read_restart CPU = 0.001 seconds +fix 2 all qeq/shielded 1 10 1.0e-6 100 param.qeq2 +include buck.inc + +kspace_style pppm 1e-6 + +neighbor 1.0 bin +neigh_modify delay 0 every 1 check yes + +group type1 type 1 +400 atoms in group type1 +compute charge1 type1 property/atom q +compute q1 type1 reduce ave c_charge1 +group type2 type 2 +800 atoms in group type2 +compute charge2 type2 property/atom q +compute q2 type2 reduce ave c_charge2 +variable qtot equal count(type1)*c_q1+count(type2)*c_q2 +variable nqeq equal f_2 + +thermo_style custom step pe c_q1 c_q2 v_qtot v_nqeq +thermo 10 +thermo_modify format line "%4d %12.9g %12.8f %12.8f %16.12f %6.0f" + +timestep 0.0001 + +fix 1 all nve + +run 100 +PPPM initialization ... + using 12-bit tables for long-range coulomb (src/kspace.cpp:339) + G vector (1/distance) = 0.27644401 + grid = 27 27 30 + stencil order = 5 + estimated absolute RMS force accuracy = 1.4502702e-05 + estimated relative force accuracy = 1.0071569e-06 + using double precision FFTW3 + 3d grid and FFT values/proc = 42772 21870 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 13 + ghost atom cutoff = 13 + binsize = 6.5, bins = 4 4 5 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair buck/coul/long, perpetual, half/full from (2) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none + (2) fix qeq/shielded, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 24.69 | 24.69 | 24.69 Mbytes +Step PotEng c_q1 c_q2 v_qtot v_nqeq + 0 -2879.00309 0.76536977 -0.38268489 -0.000000000000 3 + 10 -2882.50998 0.76536972 -0.38268486 0.000000000000 2 + 20 -2893.89472 0.76536950 -0.38268475 0.000000000000 2 + 30 -2913.6181 0.76536875 -0.38268438 0.000000000001 1 + 40 -2942.24129 0.76536939 -0.38268470 -0.000000000001 1 + 50 -2980.18817 0.76536780 -0.38268390 0.000000000000 2 + 60 -3027.60957 0.76536804 -0.38268402 0.000000000000 2 + 70 -3084.12552 0.76536573 -0.38268287 0.000000000000 2 + 80 -3148.8697 0.76536550 -0.38268275 0.000000000001 1 + 90 -3220.43086 0.76536380 -0.38268190 0.000000000000 2 + 100 -3297.0618 0.76536251 -0.38268126 0.000000000000 2 +Loop time of 7.93936 on 1 procs for 100 steps with 1200 atoms + +Performance: 0.109 ns/day, 220.538 hours/ns, 12.595 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 | 2.8061 | 2.8061 | 2.8061 | 0.0 | 35.34 +Kspace | 1.2176 | 1.2176 | 1.2176 | 0.0 | 15.34 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.015528 | 0.015528 | 0.015528 | 0.0 | 0.20 +Output | 0.0014365 | 0.0014365 | 0.0014365 | 0.0 | 0.02 +Modify | 3.8966 | 3.8966 | 3.8966 | 0.0 | 49.08 +Other | | 0.002076 | | | 0.03 + +Nlocal: 1200.00 ave 1200 max 1200 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 8100.00 ave 8100 max 8100 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 367600.0 ave 367600 max 367600 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 735200.0 ave 735200 max 735200 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 735200 +Ave neighs/atom = 612.66667 +Neighbor list builds = 0 +Dangerous builds = 0 + + +clear + using 1 OpenMP thread(s) per MPI task + +print "Using fix qeq/slater" +Using fix qeq/slater +read_restart qeq.restart +Reading restart file ... + restart file = 8 Apr 2021, LAMMPS = 8 Apr 2021 + restoring atom style charge from restart + orthogonal box = (0.0000000 0.0000000 0.0000000) to (25.158320 25.158320 28.020256) + 1 by 1 by 1 MPI processor grid + restoring pair style buck/coul/long from restart + 1200 atoms + read_restart CPU = 0.001 seconds +fix 2 all qeq/shielded 1 10 1.0e-6 100 param.qeq2 +include buck.inc + +kspace_style pppm 1e-6 + +neighbor 1.0 bin +neigh_modify delay 0 every 1 check yes + +group type1 type 1 +400 atoms in group type1 +compute charge1 type1 property/atom q +compute q1 type1 reduce ave c_charge1 +group type2 type 2 +800 atoms in group type2 +compute charge2 type2 property/atom q +compute q2 type2 reduce ave c_charge2 +variable qtot equal count(type1)*c_q1+count(type2)*c_q2 +variable nqeq equal f_2 + +thermo_style custom step pe c_q1 c_q2 v_qtot v_nqeq +thermo 10 +thermo_modify format line "%4d %12.9g %12.8f %12.8f %16.12f %6.0f" + +timestep 0.0001 + +fix 1 all nve + +run 100 +PPPM initialization ... + using 12-bit tables for long-range coulomb (src/kspace.cpp:339) + G vector (1/distance) = 0.27644401 + grid = 27 27 30 + stencil order = 5 + estimated absolute RMS force accuracy = 1.4502702e-05 + estimated relative force accuracy = 1.0071569e-06 + using double precision FFTW3 + 3d grid and FFT values/proc = 42772 21870 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 13 + ghost atom cutoff = 13 + binsize = 6.5, bins = 4 4 5 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair buck/coul/long, perpetual, half/full from (2) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none + (2) fix qeq/shielded, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 24.69 | 24.69 | 24.69 Mbytes +Step PotEng c_q1 c_q2 v_qtot v_nqeq + 0 -2879.00309 0.76536977 -0.38268489 -0.000000000000 3 + 10 -2882.50998 0.76536972 -0.38268486 0.000000000000 2 + 20 -2893.89472 0.76536950 -0.38268475 0.000000000000 2 + 30 -2913.6181 0.76536875 -0.38268438 0.000000000001 1 + 40 -2942.24129 0.76536939 -0.38268470 -0.000000000001 1 + 50 -2980.18817 0.76536780 -0.38268390 0.000000000000 2 + 60 -3027.60957 0.76536804 -0.38268402 0.000000000000 2 + 70 -3084.12552 0.76536573 -0.38268287 0.000000000000 2 + 80 -3148.8697 0.76536550 -0.38268275 0.000000000001 1 + 90 -3220.43086 0.76536380 -0.38268190 0.000000000000 2 + 100 -3297.0618 0.76536251 -0.38268126 0.000000000000 2 +Loop time of 7.9652 on 1 procs for 100 steps with 1200 atoms + +Performance: 0.108 ns/day, 221.256 hours/ns, 12.555 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 | 2.809 | 2.809 | 2.809 | 0.0 | 35.27 +Kspace | 1.2214 | 1.2214 | 1.2214 | 0.0 | 15.33 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.015635 | 0.015635 | 0.015635 | 0.0 | 0.20 +Output | 0.0014393 | 0.0014393 | 0.0014393 | 0.0 | 0.02 +Modify | 3.9157 | 3.9157 | 3.9157 | 0.0 | 49.16 +Other | | 0.002091 | | | 0.03 + +Nlocal: 1200.00 ave 1200 max 1200 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 8100.00 ave 8100 max 8100 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 367600.0 ave 367600 max 367600 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 735200.0 ave 735200 max 735200 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 735200 +Ave neighs/atom = 612.66667 +Neighbor list builds = 0 +Dangerous builds = 0 + +clear + using 1 OpenMP thread(s) per MPI task + +print "Using fix qeq/dynamic" +Using fix qeq/dynamic +read_restart qeq.restart +Reading restart file ... + restart file = 8 Apr 2021, LAMMPS = 8 Apr 2021 + restoring atom style charge from restart + orthogonal box = (0.0000000 0.0000000 0.0000000) to (25.158320 25.158320 28.020256) + 1 by 1 by 1 MPI processor grid + restoring pair style buck/coul/long from restart + 1200 atoms + read_restart CPU = 0.001 seconds +fix 2 all qeq/dynamic 1 10 1.0e-3 100 param.qeq2 +include buck.inc + +kspace_style pppm 1e-6 + +neighbor 1.0 bin +neigh_modify delay 0 every 1 check yes + +group type1 type 1 +400 atoms in group type1 +compute charge1 type1 property/atom q +compute q1 type1 reduce ave c_charge1 +group type2 type 2 +800 atoms in group type2 +compute charge2 type2 property/atom q +compute q2 type2 reduce ave c_charge2 +variable qtot equal count(type1)*c_q1+count(type2)*c_q2 +variable nqeq equal f_2 + +thermo_style custom step pe c_q1 c_q2 v_qtot v_nqeq +thermo 10 +thermo_modify format line "%4d %12.9g %12.8f %12.8f %16.12f %6.0f" + +timestep 0.0001 + +fix 1 all nve + +run 100 +PPPM initialization ... + using 12-bit tables for long-range coulomb (src/kspace.cpp:339) + G vector (1/distance) = 0.27644401 + grid = 27 27 30 + stencil order = 5 + estimated absolute RMS force accuracy = 1.4502702e-05 + estimated relative force accuracy = 1.0071569e-06 + using double precision FFTW3 + 3d grid and FFT values/proc = 42772 21870 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 13 + ghost atom cutoff = 13 + binsize = 6.5, bins = 4 4 5 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair buck/coul/long, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard + (2) fix qeq/dynamic, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 17.87 | 17.87 | 17.87 Mbytes +Step PotEng c_q1 c_q2 v_qtot v_nqeq + 0 -3432.38094 0.85231286 -0.42615643 0.000000000001 43 + 10 -3452.05217 0.85475894 -0.42737947 -0.000000000001 17 + 20 -3497.8643 0.85999180 -0.42999590 -0.000000000007 22 + 30 -3568.53169 0.86772479 -0.43386239 -0.000000000006 22 + 40 -3633.43753 0.87338291 -0.43669146 -0.000000000006 22 + 50 -3700.27953 0.87807632 -0.43903816 -0.000000000005 22 + 60 -3784.4004 0.88402822 -0.44201411 0.000000000002 17 + 70 -3877.73706 0.89012201 -0.44506100 0.000000000002 22 + 80 -3965.36111 0.89432486 -0.44716243 0.000000000008 17 + 90 -4048.57901 0.89701688 -0.44850844 -0.000000000004 22 + 100 -4118.62736 0.89718691 -0.44859346 -0.000000000026 17 +Loop time of 18.5333 on 1 procs for 100 steps with 1200 atoms + +Performance: 0.047 ns/day, 514.815 hours/ns, 5.396 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 | 2.8268 | 2.8268 | 2.8268 | 0.0 | 15.25 +Kspace | 1.2138 | 1.2138 | 1.2138 | 0.0 | 6.55 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.015407 | 0.015407 | 0.015407 | 0.0 | 0.08 +Output | 0.0014303 | 0.0014303 | 0.0014303 | 0.0 | 0.01 +Modify | 14.474 | 14.474 | 14.474 | 0.0 | 78.10 +Other | | 0.001973 | | | 0.01 + +Nlocal: 1200.00 ave 1200 max 1200 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 8100.00 ave 8100 max 8100 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 367600.0 ave 367600 max 367600 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 367600 +Ave neighs/atom = 306.33333 +Neighbor list builds = 0 +Dangerous builds = 0 + +clear + using 1 OpenMP thread(s) per MPI task + +print "Using fix qeq/fire" +Using fix qeq/fire +read_restart qeq.restart +Reading restart file ... + restart file = 8 Apr 2021, LAMMPS = 8 Apr 2021 + restoring atom style charge from restart + orthogonal box = (0.0000000 0.0000000 0.0000000) to (25.158320 25.158320 28.020256) + 1 by 1 by 1 MPI processor grid + restoring pair style buck/coul/long from restart + 1200 atoms + read_restart CPU = 0.001 seconds +fix 2 all qeq/fire 1 10 1.0e-3 100 param.qeq2 +include buck.inc + +kspace_style pppm 1e-6 + +neighbor 1.0 bin +neigh_modify delay 0 every 1 check yes + +group type1 type 1 +400 atoms in group type1 +compute charge1 type1 property/atom q +compute q1 type1 reduce ave c_charge1 +group type2 type 2 +800 atoms in group type2 +compute charge2 type2 property/atom q +compute q2 type2 reduce ave c_charge2 +variable qtot equal count(type1)*c_q1+count(type2)*c_q2 +variable nqeq equal f_2 + +thermo_style custom step pe c_q1 c_q2 v_qtot v_nqeq +thermo 10 +thermo_modify format line "%4d %12.9g %12.8f %12.8f %16.12f %6.0f" + +timestep 0.0001 + +fix 1 all nve + +run 100 +PPPM initialization ... + using 12-bit tables for long-range coulomb (src/kspace.cpp:339) + G vector (1/distance) = 0.27644401 + grid = 27 27 30 + stencil order = 5 + estimated absolute RMS force accuracy = 1.4502702e-05 + estimated relative force accuracy = 1.0071569e-06 + using double precision FFTW3 + 3d grid and FFT values/proc = 42772 21870 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 13 + ghost atom cutoff = 13 + binsize = 6.5, bins = 4 4 5 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair buck/coul/long, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard + (2) fix qeq/fire, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 17.87 | 17.87 | 17.87 Mbytes +Step PotEng c_q1 c_q2 v_qtot v_nqeq + 0 -3432.06113 0.85226679 -0.42613339 0.000000000004 37 + 10 -3452.0494 0.85475813 -0.42737906 0.000000000001 10 + 20 -3497.83503 0.85998739 -0.42999370 0.000000000003 13 + 30 -3568.47507 0.86771599 -0.43385799 0.000000000004 13 + 40 -3633.35368 0.87337029 -0.43668514 0.000000000004 13 + 50 -3700.15601 0.87805847 -0.43902924 0.000000000005 13 + 60 -3784.32042 0.88401635 -0.44200818 0.000000000000 11 + 70 -3877.59818 0.89010162 -0.44505081 0.000000000000 13 + 80 -3965.28426 0.89431356 -0.44715678 0.000000000000 11 + 90 -4048.3338 0.89698069 -0.44849034 0.000000000001 13 + 100 -4118.63638 0.89718818 -0.44859409 0.000000000003 12 +Loop time of 13.0492 on 1 procs for 100 steps with 1200 atoms + +Performance: 0.066 ns/day, 362.479 hours/ns, 7.663 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 | 2.7996 | 2.7996 | 2.7996 | 0.0 | 21.45 +Kspace | 1.2141 | 1.2141 | 1.2141 | 0.0 | 9.30 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.015527 | 0.015527 | 0.015527 | 0.0 | 0.12 +Output | 0.0014405 | 0.0014405 | 0.0014405 | 0.0 | 0.01 +Modify | 9.0166 | 9.0166 | 9.0166 | 0.0 | 69.10 +Other | | 0.001981 | | | 0.02 + +Nlocal: 1200.00 ave 1200 max 1200 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 8100.00 ave 8100 max 8100 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 367600.0 ave 367600 max 367600 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 367600 +Ave neighs/atom = 306.33333 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:01:00 diff --git a/examples/qeq/log.20Apr21.qeq.buck.g++.4 b/examples/qeq/log.20Apr21.qeq.buck.g++.4 new file mode 100644 index 0000000000..cafa94bae9 --- /dev/null +++ b/examples/qeq/log.20Apr21.qeq.buck.g++.4 @@ -0,0 +1,650 @@ +LAMMPS (8 Apr 2021) + using 1 OpenMP thread(s) per MPI task +# This example demonstrates the use of various fix qeq variants with +# a pair style using charges, in this case pair_style buck/coul/long + +units metal +atom_style charge + +read_data data.aC +Reading data file ... + orthogonal box = (0.0000000 0.0000000 0.0000000) to (25.158320 25.158320 28.020256) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 1200 atoms + read_data CPU = 0.009 seconds +#replicate 2 2 2 + +pair_style buck/coul/long 12.0 +pair_coeff 2 2 1388.77 .3623188 175.0 +pair_coeff 1 2 18003 .2052124 133.5381 +pair_coeff 1 1 0 .1 0 + +fix 2 all qeq/shielded 1 10 1.0e-20 10 param.qeq2 + +include buck.inc + +kspace_style pppm 1e-6 + +neighbor 1.0 bin +neigh_modify delay 0 every 1 check yes + +group type1 type 1 +400 atoms in group type1 +compute charge1 type1 property/atom q +compute q1 type1 reduce ave c_charge1 +group type2 type 2 +800 atoms in group type2 +compute charge2 type2 property/atom q +compute q2 type2 reduce ave c_charge2 +variable qtot equal count(type1)*c_q1+count(type2)*c_q2 +variable nqeq equal f_2 + +thermo_style custom step pe c_q1 c_q2 v_qtot v_nqeq +thermo 10 +thermo_modify format line "%4d %12.9g %12.8f %12.8f %16.12f %6.0f" + +timestep 0.0001 + +fix 1 all nve + +velocity all create 300.0 1281937 +run 0 post no +PPPM initialization ... + using 12-bit tables for long-range coulomb (src/kspace.cpp:339) + G vector (1/distance) = 0.30705229 + grid = 48 48 54 + stencil order = 5 + estimated absolute RMS force accuracy = 1.8909403e-05 + estimated relative force accuracy = 1.3131854e-06 + using double precision FFTW3 + 3d grid and FFT values/proc = 57970 32256 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 13 + ghost atom cutoff = 13 + binsize = 6.5, bins = 4 4 5 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair buck/coul/long, perpetual, half/full from (2) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none + (2) fix qeq/shielded, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +WARNING: Fix qeq CG convergence failed (4.299911728887494e-19) after 10 iterations at step 0 (src/QEQ/fix_qeq.cpp:410) +WARNING: Fix qeq CG convergence failed (5.273380778822746e-18) after 10 iterations at step 0 (src/QEQ/fix_qeq.cpp:410) +Per MPI rank memory allocation (min/avg/max) = 14.97 | 15.02 | 15.08 Mbytes +Step PotEng c_q1 c_q2 v_qtot v_nqeq + 0 -2879.00327 0.76536977 -0.38268489 0.000000000000 10 +Loop time of 3.33786e-06 on 4 procs for 0 steps with 1200 atoms + + +write_restart qeq.restart +System init for write_restart ... +PPPM initialization ... + using 12-bit tables for long-range coulomb (src/kspace.cpp:339) + G vector (1/distance) = 0.27644401 + grid = 27 27 30 + stencil order = 5 + estimated absolute RMS force accuracy = 1.4502702e-05 + estimated relative force accuracy = 1.0071569e-06 + using double precision FFTW3 + 3d grid and FFT values/proc = 14960 5832 + +clear + using 1 OpenMP thread(s) per MPI task + +print "Using fix qeq/point" +Using fix qeq/point +read_restart qeq.restart +Reading restart file ... + restart file = 8 Apr 2021, LAMMPS = 8 Apr 2021 + restoring atom style charge from restart + orthogonal box = (0.0000000 0.0000000 0.0000000) to (25.158320 25.158320 28.020256) + 1 by 2 by 2 MPI processor grid + restoring pair style buck/coul/long from restart + 1200 atoms + read_restart CPU = 0.001 seconds +fix 2 all qeq/point 1 10 1.0e-6 100 param.qeq2 +include buck.inc + +kspace_style pppm 1e-6 + +neighbor 1.0 bin +neigh_modify delay 0 every 1 check yes + +group type1 type 1 +400 atoms in group type1 +compute charge1 type1 property/atom q +compute q1 type1 reduce ave c_charge1 +group type2 type 2 +800 atoms in group type2 +compute charge2 type2 property/atom q +compute q2 type2 reduce ave c_charge2 +variable qtot equal count(type1)*c_q1+count(type2)*c_q2 +variable nqeq equal f_2 + +thermo_style custom step pe c_q1 c_q2 v_qtot v_nqeq +thermo 10 +thermo_modify format line "%4d %12.9g %12.8f %12.8f %16.12f %6.0f" + +timestep 0.0001 + +fix 1 all nve + +run 100 +PPPM initialization ... + using 12-bit tables for long-range coulomb (src/kspace.cpp:339) + G vector (1/distance) = 0.27644401 + grid = 27 27 30 + stencil order = 5 + estimated absolute RMS force accuracy = 1.4502702e-05 + estimated relative force accuracy = 1.0071569e-06 + using double precision FFTW3 + 3d grid and FFT values/proc = 14960 5832 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 13 + ghost atom cutoff = 13 + binsize = 6.5, bins = 4 4 5 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair buck/coul/long, perpetual, half/full from (2) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none + (2) fix qeq/point, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 11.10 | 11.14 | 11.16 Mbytes +Step PotEng c_q1 c_q2 v_qtot v_nqeq + 0 -3432.17988 0.85228288 -0.42614144 -0.000000000000 3 + 10 -3452.03328 0.85475605 -0.42737803 -0.000000000000 8 + 20 -3497.57515 0.85994936 -0.42997468 0.000000000000 8 + 30 -3568.22095 0.86767937 -0.43383969 0.000000000000 8 + 40 -3633.24956 0.87335551 -0.43667775 -0.000000000000 8 + 50 -3700.10219 0.87805056 -0.43902528 0.000000000000 8 + 60 -3784.36769 0.88402303 -0.44201151 0.000000000000 8 + 70 -3877.51378 0.89008950 -0.44504475 0.000000000000 8 + 80 -3965.29722 0.89431515 -0.44715757 0.000000000000 8 + 90 -4048.36764 0.89698588 -0.44849294 -0.000000000000 8 + 100 -4118.65809 0.89719102 -0.44859551 0.000000000000 8 +Loop time of 3.30911 on 4 procs for 100 steps with 1200 atoms + +Performance: 0.261 ns/day, 91.920 hours/ns, 30.220 timesteps/s +99.0% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.67613 | 0.68904 | 0.71562 | 1.9 | 20.82 +Kspace | 0.36056 | 0.3881 | 0.39892 | 2.6 | 11.73 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.013339 | 0.017982 | 0.019974 | 2.0 | 0.54 +Output | 0.0006721 | 0.00099713 | 0.0019572 | 0.0 | 0.03 +Modify | 2.2109 | 2.211 | 2.211 | 0.0 | 66.81 +Other | | 0.002041 | | | 0.06 + +Nlocal: 300.000 ave 300 max 300 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 4875.00 ave 4880 max 4870 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Neighs: 91900.0 ave 91900 max 91900 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 183800.0 ave 183800 max 183800 min +Histogram: 4 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 735200 +Ave neighs/atom = 612.66667 +Neighbor list builds = 0 +Dangerous builds = 0 + +clear + using 1 OpenMP thread(s) per MPI task + +print "Using fix qeq/shielded" +Using fix qeq/shielded +read_restart qeq.restart +Reading restart file ... + restart file = 8 Apr 2021, LAMMPS = 8 Apr 2021 + restoring atom style charge from restart + orthogonal box = (0.0000000 0.0000000 0.0000000) to (25.158320 25.158320 28.020256) + 1 by 2 by 2 MPI processor grid + restoring pair style buck/coul/long from restart + 1200 atoms + read_restart CPU = 0.006 seconds +fix 2 all qeq/shielded 1 10 1.0e-6 100 param.qeq2 +include buck.inc + +kspace_style pppm 1e-6 + +neighbor 1.0 bin +neigh_modify delay 0 every 1 check yes + +group type1 type 1 +400 atoms in group type1 +compute charge1 type1 property/atom q +compute q1 type1 reduce ave c_charge1 +group type2 type 2 +800 atoms in group type2 +compute charge2 type2 property/atom q +compute q2 type2 reduce ave c_charge2 +variable qtot equal count(type1)*c_q1+count(type2)*c_q2 +variable nqeq equal f_2 + +thermo_style custom step pe c_q1 c_q2 v_qtot v_nqeq +thermo 10 +thermo_modify format line "%4d %12.9g %12.8f %12.8f %16.12f %6.0f" + +timestep 0.0001 + +fix 1 all nve + +run 100 +PPPM initialization ... + using 12-bit tables for long-range coulomb (src/kspace.cpp:339) + G vector (1/distance) = 0.27644401 + grid = 27 27 30 + stencil order = 5 + estimated absolute RMS force accuracy = 1.4502702e-05 + estimated relative force accuracy = 1.0071569e-06 + using double precision FFTW3 + 3d grid and FFT values/proc = 14960 5832 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 13 + ghost atom cutoff = 13 + binsize = 6.5, bins = 4 4 5 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair buck/coul/long, perpetual, half/full from (2) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none + (2) fix qeq/shielded, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 11.10 | 11.14 | 11.16 Mbytes +Step PotEng c_q1 c_q2 v_qtot v_nqeq + 0 -2879.00309 0.76536977 -0.38268489 0.000000000000 3 + 10 -2882.50998 0.76536972 -0.38268486 0.000000000000 2 + 20 -2893.89472 0.76536950 -0.38268475 -0.000000000000 2 + 30 -2913.6181 0.76536875 -0.38268438 -0.000000000000 1 + 40 -2942.24129 0.76536939 -0.38268470 0.000000000000 1 + 50 -2980.18817 0.76536780 -0.38268390 0.000000000000 2 + 60 -3027.60957 0.76536804 -0.38268402 -0.000000000000 2 + 70 -3084.12552 0.76536573 -0.38268287 0.000000000000 2 + 80 -3148.8697 0.76536550 -0.38268275 0.000000000000 1 + 90 -3220.43086 0.76536380 -0.38268190 0.000000000000 2 + 100 -3297.0618 0.76536251 -0.38268126 0.000000000000 2 +Loop time of 2.25559 on 4 procs for 100 steps with 1200 atoms + +Performance: 0.383 ns/day, 62.655 hours/ns, 44.334 timesteps/s +97.9% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.67442 | 0.69181 | 0.70907 | 2.0 | 30.67 +Kspace | 0.39381 | 0.41151 | 0.43023 | 2.6 | 18.24 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.012851 | 0.01426 | 0.015146 | 0.7 | 0.63 +Output | 0.00066686 | 0.00098681 | 0.0019395 | 0.0 | 0.04 +Modify | 1.1349 | 1.135 | 1.135 | 0.0 | 50.32 +Other | | 0.002035 | | | 0.09 + +Nlocal: 300.000 ave 300 max 300 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 4875.00 ave 4880 max 4870 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Neighs: 91900.0 ave 91900 max 91900 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 183800.0 ave 183800 max 183800 min +Histogram: 4 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 735200 +Ave neighs/atom = 612.66667 +Neighbor list builds = 0 +Dangerous builds = 0 + + +clear + using 1 OpenMP thread(s) per MPI task + +print "Using fix qeq/slater" +Using fix qeq/slater +read_restart qeq.restart +Reading restart file ... + restart file = 8 Apr 2021, LAMMPS = 8 Apr 2021 + restoring atom style charge from restart + orthogonal box = (0.0000000 0.0000000 0.0000000) to (25.158320 25.158320 28.020256) + 1 by 2 by 2 MPI processor grid + restoring pair style buck/coul/long from restart + 1200 atoms + read_restart CPU = 0.012 seconds +fix 2 all qeq/shielded 1 10 1.0e-6 100 param.qeq2 +include buck.inc + +kspace_style pppm 1e-6 + +neighbor 1.0 bin +neigh_modify delay 0 every 1 check yes + +group type1 type 1 +400 atoms in group type1 +compute charge1 type1 property/atom q +compute q1 type1 reduce ave c_charge1 +group type2 type 2 +800 atoms in group type2 +compute charge2 type2 property/atom q +compute q2 type2 reduce ave c_charge2 +variable qtot equal count(type1)*c_q1+count(type2)*c_q2 +variable nqeq equal f_2 + +thermo_style custom step pe c_q1 c_q2 v_qtot v_nqeq +thermo 10 +thermo_modify format line "%4d %12.9g %12.8f %12.8f %16.12f %6.0f" + +timestep 0.0001 + +fix 1 all nve + +run 100 +PPPM initialization ... + using 12-bit tables for long-range coulomb (src/kspace.cpp:339) + G vector (1/distance) = 0.27644401 + grid = 27 27 30 + stencil order = 5 + estimated absolute RMS force accuracy = 1.4502702e-05 + estimated relative force accuracy = 1.0071569e-06 + using double precision FFTW3 + 3d grid and FFT values/proc = 14960 5832 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 13 + ghost atom cutoff = 13 + binsize = 6.5, bins = 4 4 5 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair buck/coul/long, perpetual, half/full from (2) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none + (2) fix qeq/shielded, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 11.10 | 11.14 | 11.16 Mbytes +Step PotEng c_q1 c_q2 v_qtot v_nqeq + 0 -2879.00309 0.76536977 -0.38268489 0.000000000000 3 + 10 -2882.50998 0.76536972 -0.38268486 0.000000000000 2 + 20 -2893.89472 0.76536950 -0.38268475 -0.000000000000 2 + 30 -2913.6181 0.76536875 -0.38268438 -0.000000000000 1 + 40 -2942.24129 0.76536939 -0.38268470 0.000000000000 1 + 50 -2980.18817 0.76536780 -0.38268390 0.000000000000 2 + 60 -3027.60957 0.76536804 -0.38268402 -0.000000000000 2 + 70 -3084.12552 0.76536573 -0.38268287 0.000000000000 2 + 80 -3148.8697 0.76536550 -0.38268275 0.000000000000 1 + 90 -3220.43086 0.76536380 -0.38268190 0.000000000000 2 + 100 -3297.0618 0.76536251 -0.38268126 0.000000000000 2 +Loop time of 2.39249 on 4 procs for 100 steps with 1200 atoms + +Performance: 0.361 ns/day, 66.458 hours/ns, 41.797 timesteps/s +96.0% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.6751 | 0.70301 | 0.71919 | 2.1 | 29.38 +Kspace | 0.45569 | 0.47315 | 0.49885 | 2.6 | 19.78 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.012967 | 0.018681 | 0.020909 | 2.4 | 0.78 +Output | 0.00066733 | 0.00099397 | 0.0019579 | 0.0 | 0.04 +Modify | 1.1945 | 1.1946 | 1.1947 | 0.0 | 49.93 +Other | | 0.002046 | | | 0.09 + +Nlocal: 300.000 ave 300 max 300 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 4875.00 ave 4880 max 4870 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Neighs: 91900.0 ave 91900 max 91900 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 183800.0 ave 183800 max 183800 min +Histogram: 4 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 735200 +Ave neighs/atom = 612.66667 +Neighbor list builds = 0 +Dangerous builds = 0 + +clear + using 1 OpenMP thread(s) per MPI task + +print "Using fix qeq/dynamic" +Using fix qeq/dynamic +read_restart qeq.restart +Reading restart file ... + restart file = 8 Apr 2021, LAMMPS = 8 Apr 2021 + restoring atom style charge from restart + orthogonal box = (0.0000000 0.0000000 0.0000000) to (25.158320 25.158320 28.020256) + 1 by 2 by 2 MPI processor grid + restoring pair style buck/coul/long from restart + 1200 atoms + read_restart CPU = 0.002 seconds +fix 2 all qeq/dynamic 1 10 1.0e-3 100 param.qeq2 +include buck.inc + +kspace_style pppm 1e-6 + +neighbor 1.0 bin +neigh_modify delay 0 every 1 check yes + +group type1 type 1 +400 atoms in group type1 +compute charge1 type1 property/atom q +compute q1 type1 reduce ave c_charge1 +group type2 type 2 +800 atoms in group type2 +compute charge2 type2 property/atom q +compute q2 type2 reduce ave c_charge2 +variable qtot equal count(type1)*c_q1+count(type2)*c_q2 +variable nqeq equal f_2 + +thermo_style custom step pe c_q1 c_q2 v_qtot v_nqeq +thermo 10 +thermo_modify format line "%4d %12.9g %12.8f %12.8f %16.12f %6.0f" + +timestep 0.0001 + +fix 1 all nve + +run 100 +PPPM initialization ... + using 12-bit tables for long-range coulomb (src/kspace.cpp:339) + G vector (1/distance) = 0.27644401 + grid = 27 27 30 + stencil order = 5 + estimated absolute RMS force accuracy = 1.4502702e-05 + estimated relative force accuracy = 1.0071569e-06 + using double precision FFTW3 + 3d grid and FFT values/proc = 14960 5832 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 13 + ghost atom cutoff = 13 + binsize = 6.5, bins = 4 4 5 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair buck/coul/long, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard + (2) fix qeq/dynamic, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 9.195 | 9.246 | 9.278 Mbytes +Step PotEng c_q1 c_q2 v_qtot v_nqeq + 0 -3432.38094 0.85231286 -0.42615643 -0.000000000001 43 + 10 -3452.05217 0.85475894 -0.42737947 -0.000000000003 17 + 20 -3497.8643 0.85999180 -0.42999590 0.000000000000 22 + 30 -3568.53169 0.86772479 -0.43386239 -0.000000000000 22 + 40 -3633.43753 0.87338291 -0.43669146 0.000000000006 22 + 50 -3700.27953 0.87807632 -0.43903816 0.000000000003 22 + 60 -3784.4004 0.88402822 -0.44201411 0.000000000009 17 + 70 -3877.73706 0.89012201 -0.44506100 0.000000000010 22 + 80 -3965.36111 0.89432486 -0.44716243 0.000000000011 17 + 90 -4048.57901 0.89701688 -0.44850844 0.000000000012 22 + 100 -4118.62736 0.89718691 -0.44859346 0.000000000013 17 +Loop time of 5.27704 on 4 procs for 100 steps with 1200 atoms + +Performance: 0.164 ns/day, 146.584 hours/ns, 18.950 timesteps/s +98.5% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.68437 | 0.69096 | 0.69826 | 0.7 | 13.09 +Kspace | 0.38484 | 0.38941 | 0.39524 | 0.7 | 7.38 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.012609 | 0.01529 | 0.016842 | 1.3 | 0.29 +Output | 0.00067735 | 0.0010006 | 0.0019588 | 1.7 | 0.02 +Modify | 4.1783 | 4.1783 | 4.1784 | 0.0 | 79.18 +Other | | 0.002027 | | | 0.04 + +Nlocal: 300.000 ave 300 max 300 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 4875.00 ave 4880 max 4870 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Neighs: 91900.0 ave 93081 max 90719 min +Histogram: 2 0 0 0 0 0 0 0 0 2 + +Total # of neighbors = 367600 +Ave neighs/atom = 306.33333 +Neighbor list builds = 0 +Dangerous builds = 0 + +clear + using 1 OpenMP thread(s) per MPI task + +print "Using fix qeq/fire" +Using fix qeq/fire +read_restart qeq.restart +Reading restart file ... + restart file = 8 Apr 2021, LAMMPS = 8 Apr 2021 + restoring atom style charge from restart + orthogonal box = (0.0000000 0.0000000 0.0000000) to (25.158320 25.158320 28.020256) + 1 by 2 by 2 MPI processor grid + restoring pair style buck/coul/long from restart + 1200 atoms + read_restart CPU = 0.001 seconds +fix 2 all qeq/fire 1 10 1.0e-3 100 param.qeq2 +include buck.inc + +kspace_style pppm 1e-6 + +neighbor 1.0 bin +neigh_modify delay 0 every 1 check yes + +group type1 type 1 +400 atoms in group type1 +compute charge1 type1 property/atom q +compute q1 type1 reduce ave c_charge1 +group type2 type 2 +800 atoms in group type2 +compute charge2 type2 property/atom q +compute q2 type2 reduce ave c_charge2 +variable qtot equal count(type1)*c_q1+count(type2)*c_q2 +variable nqeq equal f_2 + +thermo_style custom step pe c_q1 c_q2 v_qtot v_nqeq +thermo 10 +thermo_modify format line "%4d %12.9g %12.8f %12.8f %16.12f %6.0f" + +timestep 0.0001 + +fix 1 all nve + +run 100 +PPPM initialization ... + using 12-bit tables for long-range coulomb (src/kspace.cpp:339) + G vector (1/distance) = 0.27644401 + grid = 27 27 30 + stencil order = 5 + estimated absolute RMS force accuracy = 1.4502702e-05 + estimated relative force accuracy = 1.0071569e-06 + using double precision FFTW3 + 3d grid and FFT values/proc = 14960 5832 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 13 + ghost atom cutoff = 13 + binsize = 6.5, bins = 4 4 5 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair buck/coul/long, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard + (2) fix qeq/fire, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 9.195 | 9.246 | 9.278 Mbytes +Step PotEng c_q1 c_q2 v_qtot v_nqeq + 0 -3432.05316 0.85226679 -0.42613339 0.000000000001 37 + 10 -3452.04937 0.85475813 -0.42737906 0.000000000001 10 + 20 -3497.83659 0.85998739 -0.42999370 0.000000000002 13 + 30 -3568.47793 0.86771599 -0.43385799 0.000000000002 13 + 40 -3633.35326 0.87337029 -0.43668514 0.000000000002 13 + 50 -3700.16079 0.87805847 -0.43902924 0.000000000000 13 + 60 -3784.31906 0.88401635 -0.44200818 -0.000000000001 11 + 70 -3877.60163 0.89010162 -0.44505081 -0.000000000000 13 + 80 -3965.28179 0.89431356 -0.44715678 0.000000000001 11 + 90 -4048.33861 0.89698069 -0.44849034 0.000000000001 13 + 100 -4118.63861 0.89718818 -0.44859409 0.000000000002 12 +Loop time of 3.88026 on 4 procs for 100 steps with 1200 atoms + +Performance: 0.223 ns/day, 107.785 hours/ns, 25.771 timesteps/s +98.0% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.68424 | 0.69912 | 0.73572 | 2.5 | 18.02 +Kspace | 0.38093 | 0.41715 | 0.43168 | 3.2 | 10.75 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.012711 | 0.013318 | 0.014003 | 0.4 | 0.34 +Output | 0.00066566 | 0.00098735 | 0.0019317 | 0.0 | 0.03 +Modify | 2.7477 | 2.7477 | 2.7477 | 0.0 | 70.81 +Other | | 0.002004 | | | 0.05 + +Nlocal: 300.000 ave 300 max 300 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 4875.00 ave 4880 max 4870 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Neighs: 91900.0 ave 93081 max 90719 min +Histogram: 2 0 0 0 0 0 0 0 0 2 + +Total # of neighbors = 367600 +Ave neighs/atom = 306.33333 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:17 diff --git a/examples/qeq/log.27Nov18.qeq.buck.g++.1 b/examples/qeq/log.27Nov18.qeq.buck.g++.1 deleted file mode 100644 index 4d5225ccc3..0000000000 --- a/examples/qeq/log.27Nov18.qeq.buck.g++.1 +++ /dev/null @@ -1,118 +0,0 @@ -LAMMPS (27 Nov 2018) - using 1 OpenMP thread(s) per MPI task -# This example demonstrates the use of various fix qeq variants with -# that defines and uses charges, in this case pair_style buck/coul/long - -units metal -atom_style charge - -read_data data.aC - orthogonal box = (0 0 0) to (25.1583 25.1583 28.0203) - 1 by 1 by 1 MPI processor grid - reading atoms ... - 1200 atoms -replicate 2 2 2 - orthogonal box = (0 0 0) to (50.3166 50.3166 56.0405) - 1 by 1 by 1 MPI processor grid - 9600 atoms - Time spent = 0.00114894 secs - -pair_style buck/coul/long 12.0 -pair_coeff 2 2 1388.77 .3623188 175.0 -pair_coeff 1 2 18003 .2052124 133.5381 -pair_coeff 1 1 0 .1 0 -kspace_style ewald 1e-6 - -neighbor 1.0 bin -neigh_modify delay 0 every 1 check yes - -group type1 type 1 -3200 atoms in group type1 -compute charge1 type1 property/atom q -compute q1 type1 reduce ave c_charge1 -group type2 type 2 -6400 atoms in group type2 -compute charge2 type2 property/atom q -compute q2 type2 reduce ave c_charge2 -variable qtot equal count(type1)*c_q1+count(type2)*c_q2 - -thermo_style custom step pe c_q1 c_q2 v_qtot spcpu -thermo 10 - -timestep 0.0001 - -velocity all create 300.0 1281937 -fix 1 all nve - -#fix 2 all qeq/point 1 10 1.0e-6 100 param.qeq2 -#fix 2 all qeq/shielded 1 10 1.0e-6 100 param.qeq2 -#fix 2 all qeq/slater 1 10 1.0e-6 100 param.qeq2 -#fix 2 all qeq/dynamic 1 10 1.0e-4 100 param.qeq2 -fix 2 all qeq/fire 1 10 1.0e-4 100 param.qeq2 - -run 100 -Ewald initialization ... - using 12-bit tables for long-range coulomb (src/kspace.cpp:321) - G vector (1/distance) = 0.305064 - estimated absolute RMS force accuracy = 2.07629e-05 - estimated relative force accuracy = 1.44191e-06 - KSpace vectors: actual max1d max3d = 13556 20 34460 - kxmax kymax kzmax = 18 18 20 -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 13 - ghost atom cutoff = 13 - binsize = 6.5, bins = 8 8 9 - 2 neighbor lists, perpetual/occasional/extra = 2 0 0 - (1) pair buck/coul/long, perpetual - attributes: half, newton on - pair build: half/bin/atomonly/newton - stencil: half/bin/3d/newton - bin: standard - (2) fix qeq/fire, perpetual, copy from (1) - attributes: half, newton on - pair build: copy - stencil: none - bin: none -Per MPI rank memory allocation (min/avg/max) = 134 | 134 | 134 Mbytes -Step PotEng c_q1 c_q2 v_qtot S/CPU - 0 -27457.219 0.85227886 -0.42613943 -2.1827873e-10 0 - 10 -27626.057 0.85486228 -0.42743114 -2.0372681e-10 0.64313877 - 20 -27975.085 0.85968531 -0.42984266 -1.036824e-10 0.55119179 - 30 -28552.628 0.86755661 -0.4337783 1.3051249e-10 0.53160643 - 40 -29133.643 0.87426387 -0.43713193 1.1368684e-10 0.53075341 - 50 -29697.011 0.8794039 -0.43970195 1.200533e-10 0.52358127 - 60 -30342.001 0.88478594 -0.44239297 6.002665e-11 0.5366762 - 70 -31081.138 0.8906973 -0.44534865 -4.7293724e-11 0.55904546 - 80 -31792.732 0.89506635 -0.44753317 -4.3200998e-11 0.59606079 - 90 -32424.749 0.89714841 -0.44857421 -1.1596057e-10 0.58047419 - 100 -32998.353 0.89755721 -0.44877861 -1.0231815e-10 0.59444001 -Loop time of 177.79 on 1 procs for 100 steps with 9600 atoms - -Performance: 0.005 ns/day, 4938.612 hours/ns, 0.562 timesteps/s -99.8% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 11.518 | 11.518 | 11.518 | 0.0 | 6.48 -Kspace | 107.37 | 107.37 | 107.37 | 0.0 | 60.39 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.019721 | 0.019721 | 0.019721 | 0.0 | 0.01 -Output | 0.002218 | 0.002218 | 0.002218 | 0.0 | 0.00 -Modify | 58.869 | 58.869 | 58.869 | 0.0 | 33.11 -Other | | 0.007197 | | | 0.00 - -Nlocal: 9600 ave 9600 max 9600 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 22125 ave 22125 max 22125 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 2.9408e+06 ave 2.9408e+06 max 2.9408e+06 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 2940800 -Ave neighs/atom = 306.333 -Neighbor list builds = 0 -Dangerous builds = 0 -Total wall time: 0:03:01 diff --git a/examples/qeq/log.27Nov18.qeq.buck.g++.4 b/examples/qeq/log.27Nov18.qeq.buck.g++.4 deleted file mode 100644 index 947c3caeaf..0000000000 --- a/examples/qeq/log.27Nov18.qeq.buck.g++.4 +++ /dev/null @@ -1,118 +0,0 @@ -LAMMPS (27 Nov 2018) - using 1 OpenMP thread(s) per MPI task -# This example demonstrates the use of various fix qeq variants with -# that defines and uses charges, in this case pair_style buck/coul/long - -units metal -atom_style charge - -read_data data.aC - orthogonal box = (0 0 0) to (25.1583 25.1583 28.0203) - 1 by 2 by 2 MPI processor grid - reading atoms ... - 1200 atoms -replicate 2 2 2 - orthogonal box = (0 0 0) to (50.3166 50.3166 56.0405) - 1 by 2 by 2 MPI processor grid - 9600 atoms - Time spent = 0.000675201 secs - -pair_style buck/coul/long 12.0 -pair_coeff 2 2 1388.77 .3623188 175.0 -pair_coeff 1 2 18003 .2052124 133.5381 -pair_coeff 1 1 0 .1 0 -kspace_style ewald 1e-6 - -neighbor 1.0 bin -neigh_modify delay 0 every 1 check yes - -group type1 type 1 -3200 atoms in group type1 -compute charge1 type1 property/atom q -compute q1 type1 reduce ave c_charge1 -group type2 type 2 -6400 atoms in group type2 -compute charge2 type2 property/atom q -compute q2 type2 reduce ave c_charge2 -variable qtot equal count(type1)*c_q1+count(type2)*c_q2 - -thermo_style custom step pe c_q1 c_q2 v_qtot spcpu -thermo 10 - -timestep 0.0001 - -velocity all create 300.0 1281937 -fix 1 all nve - -#fix 2 all qeq/point 1 10 1.0e-6 100 param.qeq2 -#fix 2 all qeq/shielded 1 10 1.0e-6 100 param.qeq2 -#fix 2 all qeq/slater 1 10 1.0e-6 100 param.qeq2 -#fix 2 all qeq/dynamic 1 10 1.0e-4 100 param.qeq2 -fix 2 all qeq/fire 1 10 1.0e-4 100 param.qeq2 - -run 100 -Ewald initialization ... - using 12-bit tables for long-range coulomb (src/kspace.cpp:321) - G vector (1/distance) = 0.305064 - estimated absolute RMS force accuracy = 2.07629e-05 - estimated relative force accuracy = 1.44191e-06 - KSpace vectors: actual max1d max3d = 13556 20 34460 - kxmax kymax kzmax = 18 18 20 -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 13 - ghost atom cutoff = 13 - binsize = 6.5, bins = 8 8 9 - 2 neighbor lists, perpetual/occasional/extra = 2 0 0 - (1) pair buck/coul/long, perpetual - attributes: half, newton on - pair build: half/bin/atomonly/newton - stencil: half/bin/3d/newton - bin: standard - (2) fix qeq/fire, perpetual, copy from (1) - attributes: half, newton on - pair build: copy - stencil: none - bin: none -Per MPI rank memory allocation (min/avg/max) = 53.06 | 53.13 | 53.21 Mbytes -Step PotEng c_q1 c_q2 v_qtot S/CPU - 0 -27457.215 0.85227886 -0.42613943 2.1373125e-11 0 - 10 -27626.057 0.85486228 -0.42743114 3.0468073e-11 2.4245312 - 20 -27975.085 0.85968531 -0.42984266 1.0095391e-10 2.0185316 - 30 -28552.627 0.86755661 -0.4337783 1.3096724e-10 1.9605335 - 40 -29133.643 0.87426387 -0.43713193 1.5279511e-10 1.9624139 - 50 -29697.01 0.8794039 -0.43970195 1.6461854e-10 1.8113263 - 60 -30342 0.88478594 -0.44239297 1.7826096e-10 1.9537722 - 70 -31081.139 0.89069733 -0.44534866 1.4733814e-10 2.058406 - 80 -31792.732 0.89506635 -0.44753317 1.3824319e-10 2.2160813 - 90 -32424.752 0.89714841 -0.44857421 1.2914825e-10 2.0952145 - 100 -32998.353 0.89755721 -0.44877861 1.4824764e-10 2.1292486 -Loop time of 48.7541 on 4 procs for 100 steps with 9600 atoms - -Performance: 0.018 ns/day, 1354.281 hours/ns, 2.051 timesteps/s -97.4% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 2.9747 | 3.0315 | 3.0758 | 2.1 | 6.22 -Kspace | 27.873 | 28.264 | 28.63 | 5.3 | 57.97 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.53835 | 0.8523 | 1.2286 | 28.2 | 1.75 -Output | 0.0012984 | 0.001591 | 0.0024178 | 1.2 | 0.00 -Modify | 16.58 | 16.59 | 16.601 | 0.3 | 34.03 -Other | | 0.01409 | | | 0.03 - -Nlocal: 2400 ave 2400 max 2400 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Nghost: 11550 ave 11550 max 11550 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Neighs: 735200 ave 740758 max 729642 min -Histogram: 2 0 0 0 0 0 0 0 0 2 - -Total # of neighbors = 2940800 -Ave neighs/atom = 306.333 -Neighbor list builds = 0 -Dangerous builds = 0 -Total wall time: 0:00:49 diff --git a/examples/qeq/param.qeq1 b/examples/qeq/param.qeq1 index 9c8514b021..b49705194c 100644 --- a/examples/qeq/param.qeq1 +++ b/examples/qeq/param.qeq1 @@ -1,3 +1,4 @@ +# UNITS: real 1 5.3200 14.8732 1.0206 0.0 0.0 2 5.8678 14.0000 0.9000 0.0 0.0 3 8.5000 17.9978 1.0503 0.0 0.0 diff --git a/examples/qeq/param.qeq2 b/examples/qeq/param.qeq2 index 7e2fdeb8f2..1d77b7d3a6 100644 --- a/examples/qeq/param.qeq2 +++ b/examples/qeq/param.qeq2 @@ -1,2 +1,3 @@ +# UNITS: metal 1 0.00000 7.25028 0.01 0.772871 0.000000 2 11.26882 15.37920 0.01 0.243072 0.000000 diff --git a/examples/reax/in.reaxc.rdx b/examples/reax/in.reaxc.rdx deleted file mode 100644 index 4874ea2dbb..0000000000 --- a/examples/reax/in.reaxc.rdx +++ /dev/null @@ -1,52 +0,0 @@ -# ReaxFF potential for RDX system -# this run is equivalent to reax/in.reax.rdx - -units real - -atom_style charge -read_data data.rdx - -pair_style reax/c control.reax_c.rdx -pair_coeff * * ffield.reax C H O N - -compute reax all pair reax/c - -variable eb equal c_reax[1] -variable ea equal c_reax[2] -variable elp equal c_reax[3] -variable emol equal c_reax[4] -variable ev equal c_reax[5] -variable epen equal c_reax[6] -variable ecoa equal c_reax[7] -variable ehb equal c_reax[8] -variable et equal c_reax[9] -variable eco equal c_reax[10] -variable ew equal c_reax[11] -variable ep equal c_reax[12] -variable efi equal c_reax[13] -variable eqeq equal c_reax[14] - -neighbor 2.5 bin -neigh_modify every 10 delay 0 check no - -fix 1 all nve -fix 2 all qeq/reax 1 0.0 10.0 1.0e-6 reax/c - -thermo 10 -thermo_style custom step temp epair etotal press & - v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa & - v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq - -timestep 1.0 - -#dump 1 all atom 10 dump.reaxc.rdx - -#dump 2 all image 25 image.*.jpg type type & -# axes yes 0.8 0.02 view 60 -30 -#dump_modify 2 pad 3 - -#dump 3 all movie 25 movie.mpg type type & -# axes yes 0.8 0.02 view 60 -30 -#dump_modify 3 pad 3 - -run 100 diff --git a/examples/reax/in.reaxc.rdx-shielded b/examples/reax/in.reaxc.rdx-shielded deleted file mode 100644 index 3354b92eab..0000000000 --- a/examples/reax/in.reaxc.rdx-shielded +++ /dev/null @@ -1,52 +0,0 @@ -# ReaxFF potential for RDX system -# this run is equivalent to reax/in.reax.rdx - -units real - -atom_style charge -read_data data.rdx - -pair_style reax/c control.reax_c.rdx -pair_coeff * * ffield.reax C H O N - -compute reax all pair reax/c - -variable eb equal c_reax[1] -variable ea equal c_reax[2] -variable elp equal c_reax[3] -variable emol equal c_reax[4] -variable ev equal c_reax[5] -variable epen equal c_reax[6] -variable ecoa equal c_reax[7] -variable ehb equal c_reax[8] -variable et equal c_reax[9] -variable eco equal c_reax[10] -variable ew equal c_reax[11] -variable ep equal c_reax[12] -variable efi equal c_reax[13] -variable eqeq equal c_reax[14] - -neighbor 2.5 bin -neigh_modify every 10 delay 0 check no - -fix 1 all nve -fix 2 all qeq/shielded 1 10.0 1.0e-6 100 reax/c - -thermo 10 -thermo_style custom step temp epair etotal press & - v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa & - v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq - -timestep 1.0 - -#dump 1 all atom 10 dump.reaxc.rdx - -#dump 2 all image 25 image.*.jpg type type & -# axes yes 0.8 0.02 view 60 -30 -#dump_modify 2 pad 3 - -#dump 3 all movie 25 movie.mpg type type & -# axes yes 0.8 0.02 view 60 -30 -#dump_modify 3 pad 3 - -run 100 diff --git a/examples/reax/in.reaxc.tatb b/examples/reax/in.reaxc.tatb deleted file mode 100644 index a166613b85..0000000000 --- a/examples/reax/in.reaxc.tatb +++ /dev/null @@ -1,55 +0,0 @@ -# ReaxFF potential for TATB system -# this run is equivalent to reax/in.reax.tatb, - -units real - -atom_style charge -read_data data.tatb - -pair_style reax/c control.reax_c.tatb -pair_coeff * * ffield.reax C H O N - -compute reax all pair reax/c - -variable eb equal c_reax[1] -variable ea equal c_reax[2] -variable elp equal c_reax[3] -variable emol equal c_reax[4] -variable ev equal c_reax[5] -variable epen equal c_reax[6] -variable ecoa equal c_reax[7] -variable ehb equal c_reax[8] -variable et equal c_reax[9] -variable eco equal c_reax[10] -variable ew equal c_reax[11] -variable ep equal c_reax[12] -variable efi equal c_reax[13] -variable eqeq equal c_reax[14] - -neighbor 2.5 bin -neigh_modify delay 0 every 5 check no - -fix 1 all nve -fix 2 all qeq/reax 1 0.0 10.0 1.0e-6 reax/c -fix 4 all reax/c/bonds 5 bonds.reaxc - -thermo 5 -thermo_style custom step temp epair etotal press & - v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa & - v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq - -timestep 0.0625 - -#dump 1 all custom 100 dump.reaxc.tatb id type q x y z - -#dump 2 all image 5 image.*.jpg type type & -# axes yes 0.8 0.02 view 60 -30 -#dump_modify 2 pad 3 - -#dump 3 all movie 5 movie.mpg type type & -# axes yes 0.8 0.02 view 60 -30 -#dump_modify 3 pad 3 - -fix 3 all reax/c/species 1 5 5 species.tatb - -run 25 diff --git a/examples/reax/in.reaxc.tatb-shielded b/examples/reax/in.reaxc.tatb-shielded deleted file mode 100644 index 2ff4d34f7a..0000000000 --- a/examples/reax/in.reaxc.tatb-shielded +++ /dev/null @@ -1,55 +0,0 @@ -# ReaxFF potential for TATB system -# this run is equivalent to reax/in.reax.tatb, - -units real - -atom_style charge -read_data data.tatb - -pair_style reax/c control.reax_c.tatb -pair_coeff * * ffield.reax C H O N - -compute reax all pair reax/c - -variable eb equal c_reax[1] -variable ea equal c_reax[2] -variable elp equal c_reax[3] -variable emol equal c_reax[4] -variable ev equal c_reax[5] -variable epen equal c_reax[6] -variable ecoa equal c_reax[7] -variable ehb equal c_reax[8] -variable et equal c_reax[9] -variable eco equal c_reax[10] -variable ew equal c_reax[11] -variable ep equal c_reax[12] -variable efi equal c_reax[13] -variable eqeq equal c_reax[14] - -neighbor 2.5 bin -neigh_modify delay 0 every 5 check no - -fix 1 all nve -fix 2 all qeq/shielded 1 10.0 1.0e-6 100 reax/c -fix 4 all reax/c/bonds 5 bonds.reaxc - -thermo 5 -thermo_style custom step temp epair etotal press & - v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa & - v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq - -timestep 0.0625 - -#dump 1 all custom 100 dump.reaxc.tatb id type q x y z - -#dump 2 all image 5 image.*.jpg type type & -# axes yes 0.8 0.02 view 60 -30 -#dump_modify 2 pad 3 - -#dump 3 all movie 5 movie.mpg type type & -# axes yes 0.8 0.02 view 60 -30 -#dump_modify 3 pad 3 - -fix 3 all reax/c/species 1 5 5 species.tatb - -run 25 diff --git a/examples/reax/log.4Jan19.reaxc.rdx-shielded.g++.1 b/examples/reax/log.4Jan19.reaxc.rdx-shielded.g++.1 deleted file mode 100644 index 9e991a5d6e..0000000000 --- a/examples/reax/log.4Jan19.reaxc.rdx-shielded.g++.1 +++ /dev/null @@ -1,116 +0,0 @@ -LAMMPS (4 Jan 2019) -# ReaxFF potential for RDX system -# this run is equivalent to reax/in.reax.rdx - -units real - -atom_style charge -read_data data.rdx - orthogonal box = (35 35 35) to (48 48 48) - 1 by 1 by 1 MPI processor grid - reading atoms ... - 21 atoms - -pair_style reax/c control.reax_c.rdx -pair_coeff * * ffield.reax C H O N -Reading potential file ffield.reax with DATE: 2010-02-19 - -compute reax all pair reax/c - -variable eb equal c_reax[1] -variable ea equal c_reax[2] -variable elp equal c_reax[3] -variable emol equal c_reax[4] -variable ev equal c_reax[5] -variable epen equal c_reax[6] -variable ecoa equal c_reax[7] -variable ehb equal c_reax[8] -variable et equal c_reax[9] -variable eco equal c_reax[10] -variable ew equal c_reax[11] -variable ep equal c_reax[12] -variable efi equal c_reax[13] -variable eqeq equal c_reax[14] - -neighbor 2.5 bin -neigh_modify every 10 delay 0 check no - -fix 1 all nve -fix 2 all qeq/shielded 1 10.0 1.0e-6 100 reax/c - -thermo 10 -thermo_style custom step temp epair etotal press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq - -timestep 1.0 - -#dump 1 all atom 10 dump.reaxc.rdx - -#dump 2 all image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 -#dump_modify 2 pad 3 - -#dump 3 all movie 25 movie.mpg type type # axes yes 0.8 0.02 view 60 -30 -#dump_modify 3 pad 3 - -run 100 -Neighbor list info ... - update every 10 steps, delay 0 steps, check no - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 12.5 - ghost atom cutoff = 12.5 - binsize = 6.25, bins = 3 3 3 - 2 neighbor lists, perpetual/occasional/extra = 2 0 0 - (1) pair reax/c, perpetual - attributes: half, newton off, ghost - pair build: half/bin/newtoff/ghost - stencil: half/ghost/bin/3d/newtoff - bin: standard - (2) fix qeq/shielded, perpetual - attributes: full, newton on - pair build: full/bin/atomonly - stencil: full/bin/3d - bin: standard -Per MPI rank memory allocation (min/avg/max) = 15.54 | 15.54 | 15.54 Mbytes -Step Temp E_pair TotEng Press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq - 0 0 -1884.3081 -1884.3081 27186.181 -2958.4712 79.527715 0.31082031 0 98.589783 25.846176 -0.18034154 0 16.709078 -9.1620736 938.43732 -244.79939 0 168.88404 - 10 1288.6115 -1989.6644 -1912.8422 -19456.353 -2734.6769 -15.60722 0.2017796 0 54.629557 3.1252289 -77.7067 0 14.933901 -5.8108542 843.92073 -180.43321 0 107.75934 - 20 538.95832 -1942.7037 -1910.5731 -10725.665 -2803.7395 7.9078296 0.077926657 0 81.61005 0.22951928 -57.5571 0 30.331204 -10.178049 878.99014 -159.69088 0 89.31512 - 30 463.09535 -1933.5765 -1905.9685 -33255.521 -2749.8591 -8.0154561 0.027628873 0 81.62739 0.11972409 -50.262289 0 20.820315 -9.6327029 851.88723 -149.49502 0 79.205749 - 40 885.49232 -1958.9126 -1906.1229 -4814.704 -2795.644 9.1506683 0.13747502 0 70.947988 0.2436053 -57.862679 0 19.076499 -11.141216 873.73896 -159.99392 0 92.434085 - 50 861.16622 -1954.4599 -1903.1204 -1896.7878 -2784.8448 3.8269901 0.15793272 0 79.851828 3.3492155 -78.066128 0 32.628996 -7.9565333 872.81832 -190.98567 0 114.75995 - 60 1167.7852 -1971.843 -1902.2241 -3482.6875 -2705.8632 -17.121673 0.22749075 0 44.507672 7.856086 -74.788945 0 16.256491 -4.6046463 835.83056 -188.33693 0 114.19414 - 70 1439.997 -1989.3024 -1903.4553 23845.434 -2890.7895 31.958869 0.26671726 0 85.758681 3.1803462 -71.002898 0 24.35711 -10.311314 905.86781 -175.38471 0 106.79648 - 80 502.39629 -1930.7545 -1900.8035 -20356.384 -2703.8111 -18.66263 0.11286065 0 99.804114 2.0329076 -76.171338 0 19.23692 -6.2786691 826.47429 -166.03132 0 92.539464 - 90 749.08722 -1946.9837 -1902.3259 17798.557 -2863.7579 42.068808 0.24338058 0 96.181716 0.96183793 -69.955449 0 24.615308 -11.58277 903.68837 -190.13841 0 120.6914 - 100 1109.6997 -1968.5874 -1902.4313 -4490.2776 -2755.896 -7.1232734 0.21757686 0 61.806176 7.0827207 -75.645383 0 20.114879 -6.2371839 863.56324 -198.56967 0 122.09951 -Loop time of 0.657427 on 1 procs for 100 steps with 21 atoms - -Performance: 13.142 ns/day, 1.826 hours/ns, 152.108 timesteps/s -99.3% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.59308 | 0.59308 | 0.59308 | 0.0 | 90.21 -Neigh | 0.020665 | 0.020665 | 0.020665 | 0.0 | 3.14 -Comm | 0.0015757 | 0.0015757 | 0.0015757 | 0.0 | 0.24 -Output | 0.00039387 | 0.00039387 | 0.00039387 | 0.0 | 0.06 -Modify | 0.04156 | 0.04156 | 0.04156 | 0.0 | 6.32 -Other | | 0.000154 | | | 0.02 - -Nlocal: 21 ave 21 max 21 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 546 ave 546 max 546 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 1096 ave 1096 max 1096 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 1306 ave 1306 max 1306 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 1306 -Ave neighs/atom = 62.1905 -Neighbor list builds = 10 -Dangerous builds not checked - -Please see the log.cite file for references relevant to this simulation - -Total wall time: 0:00:00 diff --git a/examples/reax/log.4Jan19.reaxc.rdx-shielded.g++.4 b/examples/reax/log.4Jan19.reaxc.rdx-shielded.g++.4 deleted file mode 100644 index 1492865c17..0000000000 --- a/examples/reax/log.4Jan19.reaxc.rdx-shielded.g++.4 +++ /dev/null @@ -1,116 +0,0 @@ -LAMMPS (4 Jan 2019) -# ReaxFF potential for RDX system -# this run is equivalent to reax/in.reax.rdx - -units real - -atom_style charge -read_data data.rdx - orthogonal box = (35 35 35) to (48 48 48) - 1 by 2 by 2 MPI processor grid - reading atoms ... - 21 atoms - -pair_style reax/c control.reax_c.rdx -pair_coeff * * ffield.reax C H O N -Reading potential file ffield.reax with DATE: 2010-02-19 - -compute reax all pair reax/c - -variable eb equal c_reax[1] -variable ea equal c_reax[2] -variable elp equal c_reax[3] -variable emol equal c_reax[4] -variable ev equal c_reax[5] -variable epen equal c_reax[6] -variable ecoa equal c_reax[7] -variable ehb equal c_reax[8] -variable et equal c_reax[9] -variable eco equal c_reax[10] -variable ew equal c_reax[11] -variable ep equal c_reax[12] -variable efi equal c_reax[13] -variable eqeq equal c_reax[14] - -neighbor 2.5 bin -neigh_modify every 10 delay 0 check no - -fix 1 all nve -fix 2 all qeq/shielded 1 10.0 1.0e-6 100 reax/c - -thermo 10 -thermo_style custom step temp epair etotal press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq - -timestep 1.0 - -#dump 1 all atom 10 dump.reaxc.rdx - -#dump 2 all image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 -#dump_modify 2 pad 3 - -#dump 3 all movie 25 movie.mpg type type # axes yes 0.8 0.02 view 60 -30 -#dump_modify 3 pad 3 - -run 100 -Neighbor list info ... - update every 10 steps, delay 0 steps, check no - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 12.5 - ghost atom cutoff = 12.5 - binsize = 6.25, bins = 3 3 3 - 2 neighbor lists, perpetual/occasional/extra = 2 0 0 - (1) pair reax/c, perpetual - attributes: half, newton off, ghost - pair build: half/bin/newtoff/ghost - stencil: half/ghost/bin/3d/newtoff - bin: standard - (2) fix qeq/shielded, perpetual - attributes: full, newton on - pair build: full/bin/atomonly - stencil: full/bin/3d - bin: standard -Per MPI rank memory allocation (min/avg/max) = 10.62 | 12.08 | 13.84 Mbytes -Step Temp E_pair TotEng Press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq - 0 0 -1884.3081 -1884.3081 27186.178 -2958.4712 79.527715 0.31082031 0 98.589783 25.846176 -0.18034154 0 16.709078 -9.1620736 938.43732 -244.79987 0 168.88452 - 10 1288.6116 -1989.6644 -1912.8422 -19456.355 -2734.6769 -15.60722 0.2017796 0 54.629559 3.1252284 -77.7067 0 14.933902 -5.8108544 843.92073 -180.43321 0 107.75934 - 20 538.95818 -1942.7037 -1910.5731 -10725.629 -2803.7394 7.9078295 0.077926694 0 81.61005 0.22951941 -57.557106 0 30.331206 -10.178049 878.9901 -159.68969 0 89.313929 - 30 463.09529 -1933.5765 -1905.9685 -33255.529 -2749.859 -8.0154758 0.027628845 0 81.627406 0.1197241 -50.26229 0 20.82031 -9.6327013 851.88715 -149.49497 0 79.205706 - 40 885.49462 -1958.9125 -1906.1227 -4814.6528 -2795.6439 9.1506212 0.13747486 0 70.94804 0.24360501 -57.862675 0 19.076509 -11.141214 873.7389 -159.99391 0 92.434076 - 50 861.16112 -1954.4601 -1903.121 -1896.6704 -2784.8452 3.8270543 0.15793292 0 79.851662 3.3492078 -78.066133 0 32.628979 -7.9565431 872.81857 -190.9857 0 114.75999 - 60 1167.7837 -1971.8434 -1902.2245 -3482.8961 -2705.8635 -17.121601 0.22749083 0 44.507696 7.8559922 -74.789025 0 16.256492 -4.6046625 835.83053 -188.33688 0 114.19412 - 70 1439.9917 -1989.3024 -1903.4555 23845.887 -2890.7894 31.958677 0.26671714 0 85.758424 3.1804092 -71.002955 0 24.357221 -10.311284 905.86805 -175.38496 0 106.7967 - 80 502.39695 -1930.7548 -1900.8039 -20356.331 -2703.8113 -18.662598 0.11286102 0 99.803743 2.0329429 -76.171299 0 19.236922 -6.2786652 826.4744 -166.03139 0 92.539525 - 90 749.08478 -1946.984 -1902.3264 17798.605 -2863.7581 42.068587 0.24338052 0 96.181622 0.96184063 -69.955519 0 24.615456 -11.582749 903.68853 -190.13827 0 120.69126 - 100 1109.6952 -1968.5879 -1902.4321 -4490.2728 -2755.8985 -7.1225966 0.21757682 0 61.805902 7.0826502 -75.64544 0 20.115369 -6.2372513 863.56451 -198.56956 0 122.09944 -Loop time of 0.634333 on 4 procs for 100 steps with 21 atoms - -Performance: 13.621 ns/day, 1.762 hours/ns, 157.646 timesteps/s -93.8% CPU use with 4 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.53395 | 0.5352 | 0.53805 | 0.2 | 84.37 -Neigh | 0.0088253 | 0.012023 | 0.016203 | 2.4 | 1.90 -Comm | 0.0051677 | 0.0081 | 0.0093861 | 1.9 | 1.28 -Output | 0.00049353 | 0.00054371 | 0.00058222 | 0.0 | 0.09 -Modify | 0.074155 | 0.078299 | 0.081472 | 0.9 | 12.34 -Other | | 0.0001715 | | | 0.03 - -Nlocal: 5.25 ave 15 max 0 min -Histogram: 1 0 2 0 0 0 0 0 0 1 -Nghost: 355.5 ave 432 max 282 min -Histogram: 1 0 0 0 1 1 0 0 0 1 -Neighs: 298.75 ave 822 max 0 min -Histogram: 1 0 2 0 0 0 0 0 0 1 -FullNghs: 326.5 ave 927 max 0 min -Histogram: 1 0 2 0 0 0 0 0 0 1 - -Total # of neighbors = 1306 -Ave neighs/atom = 62.1905 -Neighbor list builds = 10 -Dangerous builds not checked - -Please see the log.cite file for references relevant to this simulation - -Total wall time: 0:00:00 diff --git a/examples/reax/log.4Jan19.reaxc.tatb-shielded.g++.1 b/examples/reax/log.4Jan19.reaxc.tatb-shielded.g++.1 deleted file mode 100644 index 86dc1c323a..0000000000 --- a/examples/reax/log.4Jan19.reaxc.tatb-shielded.g++.1 +++ /dev/null @@ -1,114 +0,0 @@ -LAMMPS (4 Jan 2019) -# ReaxFF potential for TATB system -# this run is equivalent to reax/in.reax.tatb, - -units real - -atom_style charge -read_data data.tatb - triclinic box = (0 0 0) to (13.624 17.1149 15.1826) with tilt (-5.75316 -6.32547 7.42573) - 1 by 1 by 1 MPI processor grid - reading atoms ... - 384 atoms - -pair_style reax/c control.reax_c.tatb -pair_coeff * * ffield.reax C H O N -Reading potential file ffield.reax with DATE: 2010-02-19 - -compute reax all pair reax/c - -variable eb equal c_reax[1] -variable ea equal c_reax[2] -variable elp equal c_reax[3] -variable emol equal c_reax[4] -variable ev equal c_reax[5] -variable epen equal c_reax[6] -variable ecoa equal c_reax[7] -variable ehb equal c_reax[8] -variable et equal c_reax[9] -variable eco equal c_reax[10] -variable ew equal c_reax[11] -variable ep equal c_reax[12] -variable efi equal c_reax[13] -variable eqeq equal c_reax[14] - -neighbor 2.5 bin -neigh_modify delay 0 every 5 check no - -fix 1 all nve -fix 2 all qeq/shielded 1 10.0 1.0e-6 100 reax/c -fix 4 all reax/c/bonds 5 bonds.reaxc - -thermo 5 -thermo_style custom step temp epair etotal press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq - -timestep 0.0625 - -#dump 1 all custom 100 dump.reaxc.tatb id type q x y z - -#dump 2 all image 5 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 -#dump_modify 2 pad 3 - -#dump 3 all movie 5 movie.mpg type type # axes yes 0.8 0.02 view 60 -30 -#dump_modify 3 pad 3 - -fix 3 all reax/c/species 1 5 5 species.tatb - -run 25 -Neighbor list info ... - update every 5 steps, delay 0 steps, check no - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 12.5 - ghost atom cutoff = 12.5 - binsize = 6.25, bins = 5 4 3 - 2 neighbor lists, perpetual/occasional/extra = 2 0 0 - (1) pair reax/c, perpetual - attributes: half, newton off, ghost - pair build: half/bin/newtoff/ghost - stencil: half/ghost/bin/3d/newtoff - bin: standard - (2) fix qeq/shielded, perpetual - attributes: full, newton on - pair build: full/bin/atomonly - stencil: full/bin/3d - bin: standard -Per MPI rank memory allocation (min/avg/max) = 169.6 | 169.6 | 169.6 Mbytes -Step Temp E_pair TotEng Press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq - 0 0 -44760.998 -44760.998 7827.7879 -61120.591 486.4378 4.7236377 0 1574.1033 20.788929 -279.51642 -1556.4696 252.57147 -655.84699 18862.412 -8740.6394 0 6391.0274 - 5 0.61603942 -44761.698 -44760.994 8934.628 -61118.769 486.81263 4.7234094 0 1573.9241 20.768834 -278.24084 -1557.6713 252.64377 -655.74435 18859.379 -8738.193 0 6388.6691 - 10 2.3525549 -44763.227 -44760.541 12288.614 -61113.174 487.82738 4.7226863 0 1573.411 20.705939 -274.50358 -1560.7569 252.85309 -655.44063 18850.391 -8730.9684 0 6381.7061 - 15 4.9013311 -44766.36 -44760.764 17716.982 -61103.434 489.14721 4.7213644 0 1572.6349 20.593139 -268.56847 -1566.3829 252.95174 -654.96611 18835.777 -8719.2449 0 6370.4111 - 20 7.8294673 -44769.686 -44760.747 25205.558 -61089.006 490.21313 4.719302 0 1571.7022 20.420943 -260.85565 -1573.7378 253.3539 -654.31623 18816.07 -8703.5142 0 6355.2654 - 25 10.697904 -44772.904 -44760.691 34232.821 -61069.308 490.25886 4.7163736 0 1570.7397 20.181346 -251.91378 -1582.3261 253.82253 -653.53184 18791.975 -8684.3541 0 6336.8349 -Loop time of 7.80985 on 1 procs for 25 steps with 384 atoms - -Performance: 0.017 ns/day, 1388.418 hours/ns, 3.201 timesteps/s -100.0% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 5.003 | 5.003 | 5.003 | 0.0 | 64.06 -Neigh | 1.1164 | 1.1164 | 1.1164 | 0.0 | 14.29 -Comm | 0.0065806 | 0.0065806 | 0.0065806 | 0.0 | 0.08 -Output | 0.00029969 | 0.00029969 | 0.00029969 | 0.0 | 0.00 -Modify | 1.6831 | 1.6831 | 1.6831 | 0.0 | 21.55 -Other | | 0.0004976 | | | 0.01 - -Nlocal: 384 ave 384 max 384 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 7559 ave 7559 max 7559 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 286828 ave 286828 max 286828 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 336304 ave 336304 max 336304 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 336304 -Ave neighs/atom = 875.792 -Neighbor list builds = 5 -Dangerous builds not checked - -Please see the log.cite file for references relevant to this simulation - -Total wall time: 0:00:08 diff --git a/examples/reax/log.4Jan19.reaxc.tatb-shielded.g++.4 b/examples/reax/log.4Jan19.reaxc.tatb-shielded.g++.4 deleted file mode 100644 index 7dc9867f5a..0000000000 --- a/examples/reax/log.4Jan19.reaxc.tatb-shielded.g++.4 +++ /dev/null @@ -1,114 +0,0 @@ -LAMMPS (4 Jan 2019) -# ReaxFF potential for TATB system -# this run is equivalent to reax/in.reax.tatb, - -units real - -atom_style charge -read_data data.tatb - triclinic box = (0 0 0) to (13.624 17.1149 15.1826) with tilt (-5.75316 -6.32547 7.42573) - 1 by 2 by 2 MPI processor grid - reading atoms ... - 384 atoms - -pair_style reax/c control.reax_c.tatb -pair_coeff * * ffield.reax C H O N -Reading potential file ffield.reax with DATE: 2010-02-19 - -compute reax all pair reax/c - -variable eb equal c_reax[1] -variable ea equal c_reax[2] -variable elp equal c_reax[3] -variable emol equal c_reax[4] -variable ev equal c_reax[5] -variable epen equal c_reax[6] -variable ecoa equal c_reax[7] -variable ehb equal c_reax[8] -variable et equal c_reax[9] -variable eco equal c_reax[10] -variable ew equal c_reax[11] -variable ep equal c_reax[12] -variable efi equal c_reax[13] -variable eqeq equal c_reax[14] - -neighbor 2.5 bin -neigh_modify delay 0 every 5 check no - -fix 1 all nve -fix 2 all qeq/shielded 1 10.0 1.0e-6 100 reax/c -fix 4 all reax/c/bonds 5 bonds.reaxc - -thermo 5 -thermo_style custom step temp epair etotal press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq - -timestep 0.0625 - -#dump 1 all custom 100 dump.reaxc.tatb id type q x y z - -#dump 2 all image 5 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 -#dump_modify 2 pad 3 - -#dump 3 all movie 5 movie.mpg type type # axes yes 0.8 0.02 view 60 -30 -#dump_modify 3 pad 3 - -fix 3 all reax/c/species 1 5 5 species.tatb - -run 25 -Neighbor list info ... - update every 5 steps, delay 0 steps, check no - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 12.5 - ghost atom cutoff = 12.5 - binsize = 6.25, bins = 5 4 3 - 2 neighbor lists, perpetual/occasional/extra = 2 0 0 - (1) pair reax/c, perpetual - attributes: half, newton off, ghost - pair build: half/bin/newtoff/ghost - stencil: half/ghost/bin/3d/newtoff - bin: standard - (2) fix qeq/shielded, perpetual - attributes: full, newton on - pair build: full/bin/atomonly - stencil: full/bin/3d - bin: standard -Per MPI rank memory allocation (min/avg/max) = 113 | 113 | 113 Mbytes -Step Temp E_pair TotEng Press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq - 0 0 -44760.998 -44760.998 7827.7866 -61120.591 486.4378 4.7236377 0 1574.1033 20.788929 -279.51642 -1556.4696 252.57147 -655.84699 18862.412 -8740.6398 0 6391.0277 - 5 0.61603968 -44761.698 -44760.994 8934.6336 -61118.769 486.81263 4.7234094 0 1573.9241 20.768834 -278.24084 -1557.6713 252.64377 -655.74435 18859.379 -8738.1906 0 6388.6666 - 10 2.3525543 -44763.227 -44760.541 12288.588 -61113.174 487.82738 4.7226863 0 1573.411 20.705939 -274.50357 -1560.7569 252.85309 -655.44063 18850.391 -8730.9756 0 6381.7133 - 15 4.9013233 -44766.36 -44760.764 17716.934 -61103.434 489.14722 4.7213644 0 1572.6349 20.593139 -268.56847 -1566.3829 252.95174 -654.96611 18835.777 -8719.2627 0 6370.4289 - 20 7.8294615 -44769.686 -44760.747 25205.586 -61089.006 490.21314 4.7193021 0 1571.7022 20.420943 -260.85565 -1573.7378 253.3539 -654.31623 18816.07 -8703.4958 0 6355.2471 - 25 10.697919 -44772.904 -44760.691 34232.898 -61069.308 490.25887 4.7163736 0 1570.7397 20.181347 -251.91377 -1582.3261 253.82253 -653.53184 18791.975 -8684.3285 0 6336.8093 -Loop time of 4.34178 on 4 procs for 25 steps with 384 atoms - -Performance: 0.031 ns/day, 771.872 hours/ns, 5.758 timesteps/s -96.8% CPU use with 4 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 3.1756 | 3.1763 | 3.1771 | 0.0 | 73.16 -Neigh | 0.58917 | 0.59661 | 0.6035 | 0.9 | 13.74 -Comm | 0.0088837 | 0.010178 | 0.011116 | 0.8 | 0.23 -Output | 0.00036407 | 0.0019013 | 0.003552 | 2.7 | 0.04 -Modify | 0.54882 | 0.55637 | 0.56413 | 0.8 | 12.81 -Other | | 0.0004123 | | | 0.01 - -Nlocal: 96 ave 96 max 96 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Nghost: 5118 ave 5118 max 5118 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Neighs: 79754 ave 79754 max 79754 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -FullNghs: 84076 ave 84076 max 84076 min -Histogram: 4 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 336304 -Ave neighs/atom = 875.792 -Neighbor list builds = 5 -Dangerous builds not checked - -Please see the log.cite file for references relevant to this simulation - -Total wall time: 0:00:04 diff --git a/examples/reax/log.8March18.reaxc.rdx.g++.1 b/examples/reax/log.8March18.reaxc.rdx.g++.1 deleted file mode 100644 index 4ae10e3f52..0000000000 --- a/examples/reax/log.8March18.reaxc.rdx.g++.1 +++ /dev/null @@ -1,115 +0,0 @@ -LAMMPS (8 Mar 2018) - using 1 OpenMP thread(s) per MPI task -# ReaxFF potential for RDX system -# this run is equivalent to reax/in.reax.rdx - -units real - -atom_style charge -read_data data.rdx - orthogonal box = (35 35 35) to (48 48 48) - 1 by 1 by 1 MPI processor grid - reading atoms ... - 21 atoms - -pair_style reax/c control.reax_c.rdx -pair_coeff * * ffield.reax C H O N -Reading potential file ffield.reax with DATE: 2010-02-19 - -compute reax all pair reax/c - -variable eb equal c_reax[1] -variable ea equal c_reax[2] -variable elp equal c_reax[3] -variable emol equal c_reax[4] -variable ev equal c_reax[5] -variable epen equal c_reax[6] -variable ecoa equal c_reax[7] -variable ehb equal c_reax[8] -variable et equal c_reax[9] -variable eco equal c_reax[10] -variable ew equal c_reax[11] -variable ep equal c_reax[12] -variable efi equal c_reax[13] -variable eqeq equal c_reax[14] - -neighbor 2.5 bin -neigh_modify every 10 delay 0 check no - -fix 1 all nve -fix 2 all qeq/reax 1 0.0 10.0 1.0e-6 reax/c - -thermo 10 -thermo_style custom step temp epair etotal press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq - -timestep 1.0 - -#dump 1 all atom 10 dump.reaxc.rdx - -#dump 2 all image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 -#dump_modify 2 pad 3 - -#dump 3 all movie 25 movie.mpg type type # axes yes 0.8 0.02 view 60 -30 -#dump_modify 3 pad 3 - -run 100 -Neighbor list info ... - update every 10 steps, delay 0 steps, check no - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 12.5 - ghost atom cutoff = 12.5 - binsize = 6.25, bins = 3 3 3 - 2 neighbor lists, perpetual/occasional/extra = 2 0 0 - (1) pair reax/c, perpetual - attributes: half, newton off, ghost - pair build: half/bin/newtoff/ghost - stencil: half/ghost/bin/3d/newtoff - bin: standard - (2) fix qeq/reax, perpetual, copy from (1) - attributes: half, newton off, ghost - pair build: copy - stencil: none - bin: none -Per MPI rank memory allocation (min/avg/max) = 15.28 | 15.28 | 15.28 Mbytes -Step Temp E_pair TotEng Press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq - 0 0 -1884.3081 -1884.3081 27186.181 -2958.4712 79.527715 0.31082031 0 98.589783 25.846176 -0.18034154 0 16.709078 -9.1620736 938.43732 -244.79937 0 168.88402 - 10 1288.6114 -1989.6644 -1912.8422 -19456.35 -2734.6769 -15.607219 0.20177961 0 54.629556 3.1252294 -77.7067 0 14.933901 -5.8108541 843.92074 -180.43322 0 107.75935 - 20 538.95849 -1942.7037 -1910.5731 -10725.658 -2803.7395 7.9078331 0.077926702 0 81.610043 0.22951937 -57.557104 0 30.331203 -10.178049 878.99015 -159.69092 0 89.315159 - 30 463.09542 -1933.5765 -1905.9685 -33255.507 -2749.8591 -8.0154628 0.027628767 0 81.627403 0.11972403 -50.262284 0 20.82032 -9.6327022 851.88722 -149.495 0 79.205731 - 40 885.49449 -1958.9126 -1906.1228 -4814.7123 -2795.644 9.1506221 0.1374749 0 70.948046 0.24360579 -57.8627 0 19.076515 -11.141211 873.73892 -159.9939 0 92.434059 - 50 861.1646 -1954.4599 -1903.1206 -1896.7387 -2784.8446 3.8269113 0.1579328 0 79.851775 3.3492107 -78.066127 0 32.628975 -7.9565255 872.81826 -190.98565 0 114.75994 - 60 1167.785 -1971.8432 -1902.2243 -3482.6975 -2705.8638 -17.121582 0.22749067 0 44.507705 7.856069 -74.788959 0 16.256519 -4.6046602 835.8308 -188.33691 0 114.19414 - 70 1439.9947 -1989.3024 -1903.4554 23845.067 -2890.7896 31.958874 0.26671735 0 85.758608 3.1803486 -71.002907 0 24.357106 -10.311315 905.86799 -175.38482 0 106.79659 - 80 502.40024 -1930.7547 -1900.8035 -20356.557 -2703.8096 -18.663105 0.11286226 0 99.803799 2.0329394 -76.171387 0 19.236609 -6.2786041 826.47358 -166.03157 0 92.539694 - 90 749.09267 -1946.9834 -1902.3254 17798.812 -2863.7586 42.068927 0.24338042 0 96.18195 0.96181754 -69.955528 0 24.61541 -11.58277 903.68895 -190.13838 0 120.69139 - 100 1109.7046 -1968.5875 -1902.4311 -4490.6736 -2755.8953 -7.1235173 0.21757663 0 61.806405 7.0825933 -75.645487 0 20.114745 -6.2371664 863.56285 -198.56939 0 122.09923 -Loop time of 0.395195 on 1 procs for 100 steps with 21 atoms - -Performance: 21.863 ns/day, 1.098 hours/ns, 253.039 timesteps/s -99.3% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.3722 | 0.3722 | 0.3722 | 0.0 | 94.18 -Neigh | 0.0098455 | 0.0098455 | 0.0098455 | 0.0 | 2.49 -Comm | 0.00047445 | 0.00047445 | 0.00047445 | 0.0 | 0.12 -Output | 0.00034022 | 0.00034022 | 0.00034022 | 0.0 | 0.09 -Modify | 0.012187 | 0.012187 | 0.012187 | 0.0 | 3.08 -Other | | 0.0001521 | | | 0.04 - -Nlocal: 21 ave 21 max 21 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 546 ave 546 max 546 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 1096 ave 1096 max 1096 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 1096 -Ave neighs/atom = 52.1905 -Neighbor list builds = 10 -Dangerous builds not checked - -Please see the log.cite file for references relevant to this simulation - -Total wall time: 0:00:00 diff --git a/examples/reax/log.8March18.reaxc.rdx.g++.4 b/examples/reax/log.8March18.reaxc.rdx.g++.4 deleted file mode 100644 index 6ea4835402..0000000000 --- a/examples/reax/log.8March18.reaxc.rdx.g++.4 +++ /dev/null @@ -1,115 +0,0 @@ -LAMMPS (8 Mar 2018) - using 1 OpenMP thread(s) per MPI task -# ReaxFF potential for RDX system -# this run is equivalent to reax/in.reax.rdx - -units real - -atom_style charge -read_data data.rdx - orthogonal box = (35 35 35) to (48 48 48) - 1 by 2 by 2 MPI processor grid - reading atoms ... - 21 atoms - -pair_style reax/c control.reax_c.rdx -pair_coeff * * ffield.reax C H O N -Reading potential file ffield.reax with DATE: 2010-02-19 - -compute reax all pair reax/c - -variable eb equal c_reax[1] -variable ea equal c_reax[2] -variable elp equal c_reax[3] -variable emol equal c_reax[4] -variable ev equal c_reax[5] -variable epen equal c_reax[6] -variable ecoa equal c_reax[7] -variable ehb equal c_reax[8] -variable et equal c_reax[9] -variable eco equal c_reax[10] -variable ew equal c_reax[11] -variable ep equal c_reax[12] -variable efi equal c_reax[13] -variable eqeq equal c_reax[14] - -neighbor 2.5 bin -neigh_modify every 10 delay 0 check no - -fix 1 all nve -fix 2 all qeq/reax 1 0.0 10.0 1.0e-6 reax/c - -thermo 10 -thermo_style custom step temp epair etotal press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq - -timestep 1.0 - -#dump 1 all atom 10 dump.reaxc.rdx - -#dump 2 all image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 -#dump_modify 2 pad 3 - -#dump 3 all movie 25 movie.mpg type type # axes yes 0.8 0.02 view 60 -30 -#dump_modify 3 pad 3 - -run 100 -Neighbor list info ... - update every 10 steps, delay 0 steps, check no - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 12.5 - ghost atom cutoff = 12.5 - binsize = 6.25, bins = 3 3 3 - 2 neighbor lists, perpetual/occasional/extra = 2 0 0 - (1) pair reax/c, perpetual - attributes: half, newton off, ghost - pair build: half/bin/newtoff/ghost - stencil: half/ghost/bin/3d/newtoff - bin: standard - (2) fix qeq/reax, perpetual, copy from (1) - attributes: half, newton off, ghost - pair build: copy - stencil: none - bin: none -Per MPI rank memory allocation (min/avg/max) = 10.37 | 11.76 | 13.34 Mbytes -Step Temp E_pair TotEng Press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq - 0 0 -1884.3081 -1884.3081 27186.178 -2958.4712 79.527715 0.31082031 0 98.589783 25.846176 -0.18034154 0 16.709078 -9.1620736 938.43732 -244.79988 0 168.88453 - 10 1288.6115 -1989.6644 -1912.8422 -19456.354 -2734.6769 -15.60722 0.2017796 0 54.629558 3.1252286 -77.7067 0 14.933902 -5.8108544 843.92073 -180.43321 0 107.75934 - 20 538.95818 -1942.7037 -1910.5731 -10725.623 -2803.7394 7.9078307 0.077926702 0 81.61005 0.22951942 -57.557107 0 30.331206 -10.178049 878.9901 -159.68951 0 89.313749 - 30 463.09514 -1933.5765 -1905.9685 -33255.525 -2749.859 -8.0154737 0.027628797 0 81.627408 0.11972402 -50.262283 0 20.82031 -9.6327021 851.88715 -149.49499 0 79.205724 - 40 885.49412 -1958.9125 -1906.1227 -4814.6606 -2795.6439 9.150622 0.13747487 0 70.948029 0.24360517 -57.862679 0 19.076509 -11.141214 873.7389 -159.99392 0 92.434078 - 50 861.16393 -1954.46 -1903.1207 -1896.7323 -2784.8449 3.8270197 0.1579328 0 79.851743 3.3492115 -78.066132 0 32.628992 -7.9565379 872.81841 -190.98568 0 114.75996 - 60 1167.7846 -1971.8432 -1902.2243 -3482.8111 -2705.8633 -17.121657 0.2274907 0 44.507681 7.8560366 -74.788989 0 16.256493 -4.6046537 835.8305 -188.33687 0 114.1941 - 70 1439.9942 -1989.3023 -1903.4554 23845.444 -2890.7894 31.958784 0.26671721 0 85.758586 3.1803655 -71.002918 0 24.357158 -10.311304 905.86792 -175.38481 0 106.79657 - 80 502.3975 -1930.7546 -1900.8036 -20356.439 -2703.8105 -18.662812 0.11286123 0 99.80391 2.0329293 -76.171334 0 19.236803 -6.2786439 826.47397 -166.03141 0 92.539551 - 90 749.09048 -1946.9837 -1902.3258 17798.718 -2863.7582 42.068719 0.24338057 0 96.181773 0.96183581 -69.955529 0 24.615414 -11.582758 903.68862 -190.1384 0 120.69139 - 100 1109.6999 -1968.5875 -1902.4314 -4490.3728 -2755.8964 -7.1231468 0.21757685 0 61.806149 7.0826648 -75.645428 0 20.115002 -6.2371958 863.56343 -198.56957 0 122.09942 -Loop time of 0.329552 on 4 procs for 100 steps with 21 atoms - -Performance: 26.217 ns/day, 0.915 hours/ns, 303.443 timesteps/s -96.9% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.26372 | 0.26499 | 0.26754 | 0.3 | 80.41 -Neigh | 0.0045478 | 0.0062494 | 0.0076699 | 1.5 | 1.90 -Comm | 0.0041637 | 0.0064691 | 0.0080271 | 1.8 | 1.96 -Output | 0.00054169 | 0.00056636 | 0.00060368 | 0.0 | 0.17 -Modify | 0.049433 | 0.051134 | 0.05311 | 0.6 | 15.52 -Other | | 0.000141 | | | 0.04 - -Nlocal: 5.25 ave 15 max 0 min -Histogram: 1 0 2 0 0 0 0 0 0 1 -Nghost: 355.5 ave 432 max 282 min -Histogram: 1 0 0 0 1 1 0 0 0 1 -Neighs: 298.75 ave 822 max 0 min -Histogram: 1 0 2 0 0 0 0 0 0 1 - -Total # of neighbors = 1195 -Ave neighs/atom = 56.9048 -Neighbor list builds = 10 -Dangerous builds not checked - -Please see the log.cite file for references relevant to this simulation - -Total wall time: 0:00:00 diff --git a/examples/reax/log.8March18.reaxc.tatb.g++.1 b/examples/reax/log.8March18.reaxc.tatb.g++.1 deleted file mode 100644 index ac5537bba4..0000000000 --- a/examples/reax/log.8March18.reaxc.tatb.g++.1 +++ /dev/null @@ -1,113 +0,0 @@ -LAMMPS (8 Mar 2018) - using 1 OpenMP thread(s) per MPI task -# ReaxFF potential for TATB system -# this run is equivalent to reax/in.reax.tatb, - -units real - -atom_style charge -read_data data.tatb - triclinic box = (0 0 0) to (13.624 17.1149 15.1826) with tilt (-5.75316 -6.32547 7.42573) - 1 by 1 by 1 MPI processor grid - reading atoms ... - 384 atoms - -pair_style reax/c control.reax_c.tatb -pair_coeff * * ffield.reax C H O N -Reading potential file ffield.reax with DATE: 2010-02-19 - -compute reax all pair reax/c - -variable eb equal c_reax[1] -variable ea equal c_reax[2] -variable elp equal c_reax[3] -variable emol equal c_reax[4] -variable ev equal c_reax[5] -variable epen equal c_reax[6] -variable ecoa equal c_reax[7] -variable ehb equal c_reax[8] -variable et equal c_reax[9] -variable eco equal c_reax[10] -variable ew equal c_reax[11] -variable ep equal c_reax[12] -variable efi equal c_reax[13] -variable eqeq equal c_reax[14] - -neighbor 2.5 bin -neigh_modify delay 0 every 5 check no - -fix 1 all nve -fix 2 all qeq/reax 1 0.0 10.0 1.0e-6 reax/c -fix 4 all reax/c/bonds 5 bonds.reaxc - -thermo 5 -thermo_style custom step temp epair etotal press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq - -timestep 0.0625 - -#dump 1 all custom 100 dump.reaxc.tatb id type q x y z - -#dump 2 all image 5 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 -#dump_modify 2 pad 3 - -#dump 3 all movie 5 movie.mpg type type # axes yes 0.8 0.02 view 60 -30 -#dump_modify 3 pad 3 - -fix 3 all reax/c/species 1 5 5 species.tatb - -run 25 -Neighbor list info ... - update every 5 steps, delay 0 steps, check no - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 12.5 - ghost atom cutoff = 12.5 - binsize = 6.25, bins = 5 4 3 - 2 neighbor lists, perpetual/occasional/extra = 2 0 0 - (1) pair reax/c, perpetual - attributes: half, newton off, ghost - pair build: half/bin/newtoff/ghost - stencil: half/ghost/bin/3d/newtoff - bin: standard - (2) fix qeq/reax, perpetual, copy from (1) - attributes: half, newton off, ghost - pair build: copy - stencil: none - bin: none -Per MPI rank memory allocation (min/avg/max) = 176.7 | 176.7 | 176.7 Mbytes -Step Temp E_pair TotEng Press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq - 0 0 -44760.998 -44760.998 7827.7874 -61120.591 486.4378 4.7236377 0 1574.1033 20.788929 -279.51642 -1556.4696 252.57147 -655.84699 18862.412 -8740.6395 0 6391.0275 - 5 0.61603968 -44761.698 -44760.994 8934.6347 -61118.769 486.81263 4.7234094 0 1573.9241 20.768834 -278.24084 -1557.6713 252.64377 -655.74435 18859.379 -8738.1911 0 6388.6671 - 10 2.3525551 -44763.227 -44760.541 12288.583 -61113.174 487.82738 4.7226863 0 1573.411 20.705939 -274.50357 -1560.7569 252.85309 -655.44063 18850.391 -8730.9768 0 6381.7146 - 15 4.9013279 -44766.36 -44760.764 17717.01 -61103.434 489.14722 4.7213644 0 1572.6349 20.593139 -268.56847 -1566.3829 252.95174 -654.96611 18835.777 -8719.2375 0 6370.4038 - 20 7.8294645 -44769.686 -44760.747 25205.624 -61089.006 490.21314 4.719302 0 1571.7022 20.420943 -260.85564 -1573.7378 253.3539 -654.31623 18816.07 -8703.4889 0 6355.2402 - 25 10.697904 -44772.904 -44760.691 34232.965 -61069.308 490.25888 4.7163736 0 1570.7397 20.181346 -251.91377 -1582.3261 253.82253 -653.53184 18791.975 -8684.3125 0 6336.7934 -Loop time of 4.72562 on 1 procs for 25 steps with 384 atoms - -Performance: 0.029 ns/day, 840.110 hours/ns, 5.290 timesteps/s -99.4% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 3.775 | 3.775 | 3.775 | 0.0 | 79.88 -Neigh | 0.47047 | 0.47047 | 0.47047 | 0.0 | 9.96 -Comm | 0.0025151 | 0.0025151 | 0.0025151 | 0.0 | 0.05 -Output | 0.0003159 | 0.0003159 | 0.0003159 | 0.0 | 0.01 -Modify | 0.47676 | 0.47676 | 0.47676 | 0.0 | 10.09 -Other | | 0.0005293 | | | 0.01 - -Nlocal: 384 ave 384 max 384 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 7559 ave 7559 max 7559 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 286828 ave 286828 max 286828 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 286828 -Ave neighs/atom = 746.948 -Neighbor list builds = 5 -Dangerous builds not checked - -Please see the log.cite file for references relevant to this simulation - -Total wall time: 0:00:05 diff --git a/examples/reax/log.8March18.reaxc.tatb.g++.4 b/examples/reax/log.8March18.reaxc.tatb.g++.4 deleted file mode 100644 index 12558be68a..0000000000 --- a/examples/reax/log.8March18.reaxc.tatb.g++.4 +++ /dev/null @@ -1,113 +0,0 @@ -LAMMPS (8 Mar 2018) - using 1 OpenMP thread(s) per MPI task -# ReaxFF potential for TATB system -# this run is equivalent to reax/in.reax.tatb, - -units real - -atom_style charge -read_data data.tatb - triclinic box = (0 0 0) to (13.624 17.1149 15.1826) with tilt (-5.75316 -6.32547 7.42573) - 1 by 2 by 2 MPI processor grid - reading atoms ... - 384 atoms - -pair_style reax/c control.reax_c.tatb -pair_coeff * * ffield.reax C H O N -Reading potential file ffield.reax with DATE: 2010-02-19 - -compute reax all pair reax/c - -variable eb equal c_reax[1] -variable ea equal c_reax[2] -variable elp equal c_reax[3] -variable emol equal c_reax[4] -variable ev equal c_reax[5] -variable epen equal c_reax[6] -variable ecoa equal c_reax[7] -variable ehb equal c_reax[8] -variable et equal c_reax[9] -variable eco equal c_reax[10] -variable ew equal c_reax[11] -variable ep equal c_reax[12] -variable efi equal c_reax[13] -variable eqeq equal c_reax[14] - -neighbor 2.5 bin -neigh_modify delay 0 every 5 check no - -fix 1 all nve -fix 2 all qeq/reax 1 0.0 10.0 1.0e-6 reax/c -fix 4 all reax/c/bonds 5 bonds.reaxc - -thermo 5 -thermo_style custom step temp epair etotal press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq - -timestep 0.0625 - -#dump 1 all custom 100 dump.reaxc.tatb id type q x y z - -#dump 2 all image 5 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 -#dump_modify 2 pad 3 - -#dump 3 all movie 5 movie.mpg type type # axes yes 0.8 0.02 view 60 -30 -#dump_modify 3 pad 3 - -fix 3 all reax/c/species 1 5 5 species.tatb - -run 25 -Neighbor list info ... - update every 5 steps, delay 0 steps, check no - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 12.5 - ghost atom cutoff = 12.5 - binsize = 6.25, bins = 5 4 3 - 2 neighbor lists, perpetual/occasional/extra = 2 0 0 - (1) pair reax/c, perpetual - attributes: half, newton off, ghost - pair build: half/bin/newtoff/ghost - stencil: half/ghost/bin/3d/newtoff - bin: standard - (2) fix qeq/reax, perpetual, copy from (1) - attributes: half, newton off, ghost - pair build: copy - stencil: none - bin: none -Per MPI rank memory allocation (min/avg/max) = 118 | 118 | 118 Mbytes -Step Temp E_pair TotEng Press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq - 0 0 -44760.998 -44760.998 7827.7866 -61120.591 486.4378 4.7236377 0 1574.1033 20.788929 -279.51642 -1556.4696 252.57147 -655.84699 18862.412 -8740.6398 0 6391.0277 - 5 0.61603968 -44761.698 -44760.994 8934.6335 -61118.769 486.81263 4.7234094 0 1573.9241 20.768834 -278.24084 -1557.6713 252.64377 -655.74435 18859.379 -8738.1906 0 6388.6666 - 10 2.3525544 -44763.227 -44760.541 12288.587 -61113.174 487.82738 4.7226863 0 1573.411 20.705939 -274.50357 -1560.7569 252.85309 -655.44063 18850.391 -8730.9764 0 6381.7141 - 15 4.9013311 -44766.36 -44760.764 17716.955 -61103.434 489.14721 4.7213644 0 1572.6349 20.593139 -268.56847 -1566.3829 252.95174 -654.96611 18835.777 -8719.2558 0 6370.4221 - 20 7.8294715 -44769.686 -44760.747 25205.613 -61089.006 490.21314 4.7193021 0 1571.7022 20.420943 -260.85564 -1573.7378 253.3539 -654.31623 18816.07 -8703.4906 0 6355.2419 - 25 10.697924 -44772.904 -44760.691 34232.794 -61069.308 490.25886 4.7163736 0 1570.7397 20.181347 -251.91376 -1582.3261 253.82253 -653.53183 18791.975 -8684.3641 0 6336.8449 -Loop time of 2.84068 on 4 procs for 25 steps with 384 atoms - -Performance: 0.048 ns/day, 505.009 hours/ns, 8.801 timesteps/s -98.4% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 2.3253 | 2.328 | 2.3305 | 0.2 | 81.95 -Neigh | 0.2589 | 0.26458 | 0.26897 | 0.7 | 9.31 -Comm | 0.0094428 | 0.012062 | 0.014872 | 2.3 | 0.42 -Output | 0.00043392 | 0.0042209 | 0.0054941 | 3.4 | 0.15 -Modify | 0.22563 | 0.23134 | 0.23579 | 0.8 | 8.14 -Other | | 0.0005122 | | | 0.02 - -Nlocal: 96 ave 96 max 96 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Nghost: 5118 ave 5118 max 5118 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Neighs: 79754 ave 79754 max 79754 min -Histogram: 4 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 319016 -Ave neighs/atom = 830.771 -Neighbor list builds = 5 -Dangerous builds not checked - -Please see the log.cite file for references relevant to this simulation - -Total wall time: 0:00:03 diff --git a/examples/reax/AB/README b/examples/reaxff/AB/README similarity index 100% rename from examples/reax/AB/README rename to examples/reaxff/AB/README diff --git a/examples/reax/AB/data.AB b/examples/reaxff/AB/data.AB similarity index 100% rename from examples/reax/AB/data.AB rename to examples/reaxff/AB/data.AB diff --git a/examples/reax/AB/ffield.reax.AB b/examples/reaxff/AB/ffield.reax.AB similarity index 100% rename from examples/reax/AB/ffield.reax.AB rename to examples/reaxff/AB/ffield.reax.AB diff --git a/examples/reax/AB/in.AB b/examples/reaxff/AB/in.AB similarity index 100% rename from examples/reax/AB/in.AB rename to examples/reaxff/AB/in.AB diff --git a/examples/reax/AB/lmp_control b/examples/reaxff/AB/lmp_control similarity index 100% rename from examples/reax/AB/lmp_control rename to examples/reaxff/AB/lmp_control diff --git a/examples/reax/AB/log.8Mar18.AB.g++.1 b/examples/reaxff/AB/log.8Mar18.AB.g++.1 similarity index 100% rename from examples/reax/AB/log.8Mar18.AB.g++.1 rename to examples/reaxff/AB/log.8Mar18.AB.g++.1 diff --git a/examples/reax/AB/log.8Mar18.AB.g++.4 b/examples/reaxff/AB/log.8Mar18.AB.g++.4 similarity index 100% rename from examples/reax/AB/log.8Mar18.AB.g++.4 rename to examples/reaxff/AB/log.8Mar18.AB.g++.4 diff --git a/examples/reax/AB/param.qeq b/examples/reaxff/AB/param.qeq similarity index 100% rename from examples/reax/AB/param.qeq rename to examples/reaxff/AB/param.qeq diff --git a/examples/reax/AuO/README b/examples/reaxff/AuO/README similarity index 100% rename from examples/reax/AuO/README rename to examples/reaxff/AuO/README diff --git a/examples/reax/AuO/data.AuO b/examples/reaxff/AuO/data.AuO similarity index 100% rename from examples/reax/AuO/data.AuO rename to examples/reaxff/AuO/data.AuO diff --git a/examples/reax/AuO/ffield.reax.AuO b/examples/reaxff/AuO/ffield.reax.AuO similarity index 100% rename from examples/reax/AuO/ffield.reax.AuO rename to examples/reaxff/AuO/ffield.reax.AuO diff --git a/examples/reax/AuO/in.AuO b/examples/reaxff/AuO/in.AuO similarity index 100% rename from examples/reax/AuO/in.AuO rename to examples/reaxff/AuO/in.AuO diff --git a/examples/reax/AuO/lmp_control b/examples/reaxff/AuO/lmp_control similarity index 100% rename from examples/reax/AuO/lmp_control rename to examples/reaxff/AuO/lmp_control diff --git a/examples/reax/AuO/log.8Mar18.AuO.g++.1 b/examples/reaxff/AuO/log.8Mar18.AuO.g++.1 similarity index 100% rename from examples/reax/AuO/log.8Mar18.AuO.g++.1 rename to examples/reaxff/AuO/log.8Mar18.AuO.g++.1 diff --git a/examples/reax/AuO/log.8Mar18.AuO.g++.4 b/examples/reaxff/AuO/log.8Mar18.AuO.g++.4 similarity index 100% rename from examples/reax/AuO/log.8Mar18.AuO.g++.4 rename to examples/reaxff/AuO/log.8Mar18.AuO.g++.4 diff --git a/examples/reax/AuO/param.qeq b/examples/reaxff/AuO/param.qeq similarity index 100% rename from examples/reax/AuO/param.qeq rename to examples/reaxff/AuO/param.qeq diff --git a/examples/reax/CHO/README b/examples/reaxff/CHO/README similarity index 100% rename from examples/reax/CHO/README rename to examples/reaxff/CHO/README diff --git a/examples/reax/CHO/data.CHO b/examples/reaxff/CHO/data.CHO similarity index 100% rename from examples/reax/CHO/data.CHO rename to examples/reaxff/CHO/data.CHO diff --git a/examples/reax/CHO/ffield.reax.cho b/examples/reaxff/CHO/ffield.reax.cho similarity index 100% rename from examples/reax/CHO/ffield.reax.cho rename to examples/reaxff/CHO/ffield.reax.cho diff --git a/examples/reax/CHO/in.CHO b/examples/reaxff/CHO/in.CHO similarity index 100% rename from examples/reax/CHO/in.CHO rename to examples/reaxff/CHO/in.CHO diff --git a/examples/reax/CHO/lmp_control b/examples/reaxff/CHO/lmp_control similarity index 100% rename from examples/reax/CHO/lmp_control rename to examples/reaxff/CHO/lmp_control diff --git a/examples/reax/CHO/log.8Mar18.CHO.g++.1 b/examples/reaxff/CHO/log.8Mar18.CHO.g++.1 similarity index 100% rename from examples/reax/CHO/log.8Mar18.CHO.g++.1 rename to examples/reaxff/CHO/log.8Mar18.CHO.g++.1 diff --git a/examples/reax/CHO/log.8Mar18.CHO.g++.4 b/examples/reaxff/CHO/log.8Mar18.CHO.g++.4 similarity index 100% rename from examples/reax/CHO/log.8Mar18.CHO.g++.4 rename to examples/reaxff/CHO/log.8Mar18.CHO.g++.4 diff --git a/examples/reax/CHO/param.qeq b/examples/reaxff/CHO/param.qeq similarity index 100% rename from examples/reax/CHO/param.qeq rename to examples/reaxff/CHO/param.qeq diff --git a/examples/reax/FC/README b/examples/reaxff/FC/README similarity index 100% rename from examples/reax/FC/README rename to examples/reaxff/FC/README diff --git a/examples/reax/FC/data.FC b/examples/reaxff/FC/data.FC similarity index 100% rename from examples/reax/FC/data.FC rename to examples/reaxff/FC/data.FC diff --git a/examples/reax/FC/ffield.reax.FC b/examples/reaxff/FC/ffield.reax.FC similarity index 100% rename from examples/reax/FC/ffield.reax.FC rename to examples/reaxff/FC/ffield.reax.FC diff --git a/examples/reax/FC/in.FC b/examples/reaxff/FC/in.FC similarity index 100% rename from examples/reax/FC/in.FC rename to examples/reaxff/FC/in.FC diff --git a/examples/reax/FC/log.8Mar18.FC.g++.1 b/examples/reaxff/FC/log.8Mar18.FC.g++.1 similarity index 100% rename from examples/reax/FC/log.8Mar18.FC.g++.1 rename to examples/reaxff/FC/log.8Mar18.FC.g++.1 diff --git a/examples/reax/FC/log.8Mar18.FC.g++.4 b/examples/reaxff/FC/log.8Mar18.FC.g++.4 similarity index 100% rename from examples/reax/FC/log.8Mar18.FC.g++.4 rename to examples/reaxff/FC/log.8Mar18.FC.g++.4 diff --git a/examples/reax/FeOH3/README b/examples/reaxff/FeOH3/README similarity index 100% rename from examples/reax/FeOH3/README rename to examples/reaxff/FeOH3/README diff --git a/examples/reax/FeOH3/data.FeOH3 b/examples/reaxff/FeOH3/data.FeOH3 similarity index 100% rename from examples/reax/FeOH3/data.FeOH3 rename to examples/reaxff/FeOH3/data.FeOH3 diff --git a/examples/reax/FeOH3/ffield.reax.Fe_O_C_H b/examples/reaxff/FeOH3/ffield.reax.Fe_O_C_H similarity index 100% rename from examples/reax/FeOH3/ffield.reax.Fe_O_C_H rename to examples/reaxff/FeOH3/ffield.reax.Fe_O_C_H diff --git a/examples/reax/FeOH3/in.FeOH3 b/examples/reaxff/FeOH3/in.FeOH3 similarity index 100% rename from examples/reax/FeOH3/in.FeOH3 rename to examples/reaxff/FeOH3/in.FeOH3 diff --git a/examples/reax/FeOH3/lmp_control b/examples/reaxff/FeOH3/lmp_control similarity index 100% rename from examples/reax/FeOH3/lmp_control rename to examples/reaxff/FeOH3/lmp_control diff --git a/examples/reax/FeOH3/log.5Oct16.FeOH3.g++.1 b/examples/reaxff/FeOH3/log.5Oct16.FeOH3.g++.1 similarity index 100% rename from examples/reax/FeOH3/log.5Oct16.FeOH3.g++.1 rename to examples/reaxff/FeOH3/log.5Oct16.FeOH3.g++.1 diff --git a/examples/reax/FeOH3/log.5Oct16.FeOH3.g++.4 b/examples/reaxff/FeOH3/log.5Oct16.FeOH3.g++.4 similarity index 100% rename from examples/reax/FeOH3/log.5Oct16.FeOH3.g++.4 rename to examples/reaxff/FeOH3/log.5Oct16.FeOH3.g++.4 diff --git a/examples/reax/FeOH3/param.qeq b/examples/reaxff/FeOH3/param.qeq similarity index 100% rename from examples/reax/FeOH3/param.qeq rename to examples/reaxff/FeOH3/param.qeq diff --git a/examples/reax/HNS/README.txt b/examples/reaxff/HNS/README.txt similarity index 100% rename from examples/reax/HNS/README.txt rename to examples/reaxff/HNS/README.txt diff --git a/examples/reax/HNS/data.hns-equil b/examples/reaxff/HNS/data.hns-equil similarity index 100% rename from examples/reax/HNS/data.hns-equil rename to examples/reaxff/HNS/data.hns-equil diff --git a/examples/reax/HNS/ffield.reax.hns b/examples/reaxff/HNS/ffield.reax.hns similarity index 100% rename from examples/reax/HNS/ffield.reax.hns rename to examples/reaxff/HNS/ffield.reax.hns diff --git a/examples/reax/HNS/in.reaxc.hns b/examples/reaxff/HNS/in.reaxc.hns similarity index 100% rename from examples/reax/HNS/in.reaxc.hns rename to examples/reaxff/HNS/in.reaxc.hns diff --git a/examples/reax/HNS/log.8Mar18.reaxc.hns.g++.1 b/examples/reaxff/HNS/log.8Mar18.reaxc.hns.g++.1 similarity index 100% rename from examples/reax/HNS/log.8Mar18.reaxc.hns.g++.1 rename to examples/reaxff/HNS/log.8Mar18.reaxc.hns.g++.1 diff --git a/examples/reax/HNS/log.8Mar18.reaxc.hns.g++.4 b/examples/reaxff/HNS/log.8Mar18.reaxc.hns.g++.4 similarity index 100% rename from examples/reax/HNS/log.8Mar18.reaxc.hns.g++.4 rename to examples/reaxff/HNS/log.8Mar18.reaxc.hns.g++.4 diff --git a/examples/reax/RDX/README b/examples/reaxff/RDX/README similarity index 100% rename from examples/reax/RDX/README rename to examples/reaxff/RDX/README diff --git a/examples/reax/RDX/data.RDX b/examples/reaxff/RDX/data.RDX similarity index 100% rename from examples/reax/RDX/data.RDX rename to examples/reaxff/RDX/data.RDX diff --git a/examples/reax/RDX/ffield.reax.rdx b/examples/reaxff/RDX/ffield.reax.rdx similarity index 100% rename from examples/reax/RDX/ffield.reax.rdx rename to examples/reaxff/RDX/ffield.reax.rdx diff --git a/examples/reax/RDX/in.RDX b/examples/reaxff/RDX/in.RDX similarity index 100% rename from examples/reax/RDX/in.RDX rename to examples/reaxff/RDX/in.RDX diff --git a/examples/reax/RDX/lmp_control b/examples/reaxff/RDX/lmp_control similarity index 100% rename from examples/reax/RDX/lmp_control rename to examples/reaxff/RDX/lmp_control diff --git a/examples/reax/RDX/log.8Mar18.RDX.g++.1 b/examples/reaxff/RDX/log.8Mar18.RDX.g++.1 similarity index 100% rename from examples/reax/RDX/log.8Mar18.RDX.g++.1 rename to examples/reaxff/RDX/log.8Mar18.RDX.g++.1 diff --git a/examples/reax/RDX/log.8Mar18.RDX.g++.4 b/examples/reaxff/RDX/log.8Mar18.RDX.g++.4 similarity index 100% rename from examples/reax/RDX/log.8Mar18.RDX.g++.4 rename to examples/reaxff/RDX/log.8Mar18.RDX.g++.4 diff --git a/examples/reax/RDX/param.qeq b/examples/reaxff/RDX/param.qeq similarity index 100% rename from examples/reax/RDX/param.qeq rename to examples/reaxff/RDX/param.qeq diff --git a/examples/reax/README b/examples/reaxff/README similarity index 100% rename from examples/reax/README rename to examples/reaxff/README diff --git a/examples/reax/VOH/README b/examples/reaxff/VOH/README similarity index 100% rename from examples/reax/VOH/README rename to examples/reaxff/VOH/README diff --git a/examples/reax/VOH/data.VOH b/examples/reaxff/VOH/data.VOH similarity index 100% rename from examples/reax/VOH/data.VOH rename to examples/reaxff/VOH/data.VOH diff --git a/examples/reax/VOH/ffield.reax.V_O_C_H b/examples/reaxff/VOH/ffield.reax.V_O_C_H similarity index 100% rename from examples/reax/VOH/ffield.reax.V_O_C_H rename to examples/reaxff/VOH/ffield.reax.V_O_C_H diff --git a/examples/reax/VOH/in.VOH b/examples/reaxff/VOH/in.VOH similarity index 100% rename from examples/reax/VOH/in.VOH rename to examples/reaxff/VOH/in.VOH diff --git a/examples/reax/VOH/lmp_control b/examples/reaxff/VOH/lmp_control similarity index 100% rename from examples/reax/VOH/lmp_control rename to examples/reaxff/VOH/lmp_control diff --git a/examples/reax/VOH/log.8Mar18.VOH.g++.1 b/examples/reaxff/VOH/log.8Mar18.VOH.g++.1 similarity index 100% rename from examples/reax/VOH/log.8Mar18.VOH.g++.1 rename to examples/reaxff/VOH/log.8Mar18.VOH.g++.1 diff --git a/examples/reax/VOH/log.8Mar18.VOH.g++.4 b/examples/reaxff/VOH/log.8Mar18.VOH.g++.4 similarity index 100% rename from examples/reax/VOH/log.8Mar18.VOH.g++.4 rename to examples/reaxff/VOH/log.8Mar18.VOH.g++.4 diff --git a/examples/reax/VOH/param.qeq b/examples/reaxff/VOH/param.qeq similarity index 100% rename from examples/reax/VOH/param.qeq rename to examples/reaxff/VOH/param.qeq diff --git a/examples/reax/ZnOH2/README b/examples/reaxff/ZnOH2/README similarity index 100% rename from examples/reax/ZnOH2/README rename to examples/reaxff/ZnOH2/README diff --git a/examples/reax/ZnOH2/data.ZnOH2 b/examples/reaxff/ZnOH2/data.ZnOH2 similarity index 100% rename from examples/reax/ZnOH2/data.ZnOH2 rename to examples/reaxff/ZnOH2/data.ZnOH2 diff --git a/examples/reax/ZnOH2/ffield.reax.ZnOH b/examples/reaxff/ZnOH2/ffield.reax.ZnOH similarity index 100% rename from examples/reax/ZnOH2/ffield.reax.ZnOH rename to examples/reaxff/ZnOH2/ffield.reax.ZnOH diff --git a/examples/reax/ZnOH2/in.ZnOH2 b/examples/reaxff/ZnOH2/in.ZnOH2 similarity index 100% rename from examples/reax/ZnOH2/in.ZnOH2 rename to examples/reaxff/ZnOH2/in.ZnOH2 diff --git a/examples/reax/ZnOH2/lmp_control b/examples/reaxff/ZnOH2/lmp_control similarity index 100% rename from examples/reax/ZnOH2/lmp_control rename to examples/reaxff/ZnOH2/lmp_control diff --git a/examples/reax/ZnOH2/log.8Mar18.ZnOH2.g++.1 b/examples/reaxff/ZnOH2/log.8Mar18.ZnOH2.g++.1 similarity index 100% rename from examples/reax/ZnOH2/log.8Mar18.ZnOH2.g++.1 rename to examples/reaxff/ZnOH2/log.8Mar18.ZnOH2.g++.1 diff --git a/examples/reax/ZnOH2/log.8Mar18.ZnOH2.g++.4 b/examples/reaxff/ZnOH2/log.8Mar18.ZnOH2.g++.4 similarity index 100% rename from examples/reax/ZnOH2/log.8Mar18.ZnOH2.g++.4 rename to examples/reaxff/ZnOH2/log.8Mar18.ZnOH2.g++.4 diff --git a/examples/reax/ZnOH2/param.qeq b/examples/reaxff/ZnOH2/param.qeq similarity index 100% rename from examples/reax/ZnOH2/param.qeq rename to examples/reaxff/ZnOH2/param.qeq diff --git a/examples/reax/ci-reaxFF/CH4.dat b/examples/reaxff/ci-reaxFF/CH4.dat similarity index 100% rename from examples/reax/ci-reaxFF/CH4.dat rename to examples/reaxff/ci-reaxFF/CH4.dat diff --git a/examples/reax/ci-reaxFF/ci-reaxFF_ZBL.dat b/examples/reaxff/ci-reaxFF/ci-reaxFF_ZBL.dat similarity index 100% rename from examples/reax/ci-reaxFF/ci-reaxFF_ZBL.dat rename to examples/reaxff/ci-reaxFF/ci-reaxFF_ZBL.dat diff --git a/examples/reax/ci-reaxFF/control b/examples/reaxff/ci-reaxFF/control similarity index 100% rename from examples/reax/ci-reaxFF/control rename to examples/reaxff/ci-reaxFF/control diff --git a/examples/reax/ci-reaxFF/ffield.ci-reax.CH b/examples/reaxff/ci-reaxFF/ffield.ci-reax.CH similarity index 100% rename from examples/reax/ci-reaxFF/ffield.ci-reax.CH rename to examples/reaxff/ci-reaxFF/ffield.ci-reax.CH diff --git a/examples/reax/ci-reaxFF/in.ci-reax.CH b/examples/reaxff/ci-reaxFF/in.ci-reax.CH similarity index 100% rename from examples/reax/ci-reaxFF/in.ci-reax.CH rename to examples/reaxff/ci-reaxFF/in.ci-reax.CH diff --git a/examples/reax/ci-reaxFF/log.8Mar18.ci-reax.CH.g++.1 b/examples/reaxff/ci-reaxFF/log.8Mar18.ci-reax.CH.g++.1 similarity index 100% rename from examples/reax/ci-reaxFF/log.8Mar18.ci-reax.CH.g++.1 rename to examples/reaxff/ci-reaxFF/log.8Mar18.ci-reax.CH.g++.1 diff --git a/examples/reax/ci-reaxFF/log.8Mar18.ci-reax.CH.g++.4 b/examples/reaxff/ci-reaxFF/log.8Mar18.ci-reax.CH.g++.4 similarity index 100% rename from examples/reax/ci-reaxFF/log.8Mar18.ci-reax.CH.g++.4 rename to examples/reaxff/ci-reaxFF/log.8Mar18.ci-reax.CH.g++.4 diff --git a/examples/reax/control.reax_c.rdx b/examples/reaxff/control.reax_c.rdx similarity index 100% rename from examples/reax/control.reax_c.rdx rename to examples/reaxff/control.reax_c.rdx diff --git a/examples/reax/control.reax_c.tatb b/examples/reaxff/control.reax_c.tatb similarity index 100% rename from examples/reax/control.reax_c.tatb rename to examples/reaxff/control.reax_c.tatb diff --git a/examples/reax/data.rdx b/examples/reaxff/data.rdx similarity index 100% rename from examples/reax/data.rdx rename to examples/reaxff/data.rdx diff --git a/examples/reax/data.tatb b/examples/reaxff/data.tatb similarity index 100% rename from examples/reax/data.tatb rename to examples/reaxff/data.tatb diff --git a/examples/reax/ffield.reax b/examples/reaxff/ffield.reax similarity index 100% rename from examples/reax/ffield.reax rename to examples/reaxff/ffield.reax diff --git a/examples/reaxff/in.reaxff.rdx b/examples/reaxff/in.reaxff.rdx new file mode 100644 index 0000000000..82a582e958 --- /dev/null +++ b/examples/reaxff/in.reaxff.rdx @@ -0,0 +1,53 @@ +# ReaxFF potential for RDX system + +units real + +atom_style charge +read_data data.rdx + +pair_style reaxff control.reax_c.rdx +pair_coeff * * ffield.reax C H O N + +compute reax all pair reaxff + +variable eb equal c_reax[1] +variable ea equal c_reax[2] +variable elp equal c_reax[3] +variable emol equal c_reax[4] +variable ev equal c_reax[5] +variable epen equal c_reax[6] +variable ecoa equal c_reax[7] +variable ehb equal c_reax[8] +variable et equal c_reax[9] +variable eco equal c_reax[10] +variable ew equal c_reax[11] +variable ep equal c_reax[12] +variable efi equal c_reax[13] +variable eqeq equal c_reax[14] + +neighbor 2.5 bin +neigh_modify every 10 delay 0 check no + +fix 1 all nve +fix 2 all qeq/reaxff 1 0.0 10.0 1.0e-6 reaxff + +variable nqeq equal f_2 + +thermo 10 +thermo_style custom step temp epair etotal press & + v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa & + v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq v_nqeq + +timestep 1.0 + +#dump 1 all atom 10 dump.reaxff.rdx + +#dump 2 all image 25 image.*.jpg type type & +# axes yes 0.8 0.02 view 60 -30 +#dump_modify 2 pad 3 + +#dump 3 all movie 25 movie.mpg type type & +# axes yes 0.8 0.02 view 60 -30 +#dump_modify 3 pad 3 + +run 100 diff --git a/examples/reaxff/in.reaxff.rdx-shielded b/examples/reaxff/in.reaxff.rdx-shielded new file mode 100644 index 0000000000..d1a5f0beaa --- /dev/null +++ b/examples/reaxff/in.reaxff.rdx-shielded @@ -0,0 +1,52 @@ +# ReaxFF potential for RDX system + +units real + +atom_style charge +read_data data.rdx + +pair_style reaxff control.reax_c.rdx +pair_coeff * * ffield.reax C H O N + +compute reax all pair reaxff + +variable eb equal c_reax[1] +variable ea equal c_reax[2] +variable elp equal c_reax[3] +variable emol equal c_reax[4] +variable ev equal c_reax[5] +variable epen equal c_reax[6] +variable ecoa equal c_reax[7] +variable ehb equal c_reax[8] +variable et equal c_reax[9] +variable eco equal c_reax[10] +variable ew equal c_reax[11] +variable ep equal c_reax[12] +variable efi equal c_reax[13] +variable eqeq equal c_reax[14] + +neighbor 2.5 bin +neigh_modify every 10 delay 0 check no + +fix 1 all nve +fix 2 all qeq/shielded 1 10.0 1.0e-6 100 reaxff +variable nqeq equal f_2 + +thermo 10 +thermo_style custom step temp epair etotal press & + v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa & + v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq v_nqeq + +timestep 1.0 + +#dump 1 all atom 10 dump.reaxff.rdx + +#dump 2 all image 25 image.*.jpg type type & +# axes yes 0.8 0.02 view 60 -30 +#dump_modify 2 pad 3 + +#dump 3 all movie 25 movie.mpg type type & +# axes yes 0.8 0.02 view 60 -30 +#dump_modify 3 pad 3 + +run 100 diff --git a/examples/reaxff/in.reaxff.tatb b/examples/reaxff/in.reaxff.tatb new file mode 100644 index 0000000000..6cf7828cf1 --- /dev/null +++ b/examples/reaxff/in.reaxff.tatb @@ -0,0 +1,55 @@ +# ReaxFF potential for TATB system + +units real + +atom_style charge +read_data data.tatb + +pair_style reaxff control.reax_c.tatb +pair_coeff * * ffield.reax C H O N + +compute reax all pair reaxff + +variable eb equal c_reax[1] +variable ea equal c_reax[2] +variable elp equal c_reax[3] +variable emol equal c_reax[4] +variable ev equal c_reax[5] +variable epen equal c_reax[6] +variable ecoa equal c_reax[7] +variable ehb equal c_reax[8] +variable et equal c_reax[9] +variable eco equal c_reax[10] +variable ew equal c_reax[11] +variable ep equal c_reax[12] +variable efi equal c_reax[13] +variable eqeq equal c_reax[14] + +neighbor 2.5 bin +neigh_modify delay 0 every 5 check no + +fix 1 all nve +fix 2 all qeq/reaxff 1 0.0 10.0 1.0e-6 reaxff +fix 4 all reaxff/bonds 5 bonds.reaxff +variable nqeq equal f_2 + +thermo 5 +thermo_style custom step temp epair etotal press & + v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa & + v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq v_nqeq + +timestep 0.0625 + +#dump 1 all custom 100 dump.reaxff.tatb id type q x y z + +#dump 2 all image 5 image.*.jpg type type & +# axes yes 0.8 0.02 view 60 -30 +#dump_modify 2 pad 3 + +#dump 3 all movie 5 movie.mpg type type & +# axes yes 0.8 0.02 view 60 -30 +#dump_modify 3 pad 3 + +fix 3 all reaxff/species 1 5 5 species.tatb + +run 25 diff --git a/examples/reaxff/in.reaxff.tatb-shielded b/examples/reaxff/in.reaxff.tatb-shielded new file mode 100644 index 0000000000..5a809ecdd2 --- /dev/null +++ b/examples/reaxff/in.reaxff.tatb-shielded @@ -0,0 +1,55 @@ +# ReaxFF potential for TATB system + +units real + +atom_style charge +read_data data.tatb + +pair_style reaxff control.reax_c.tatb +pair_coeff * * ffield.reax C H O N + +compute reax all pair reaxff + +variable eb equal c_reax[1] +variable ea equal c_reax[2] +variable elp equal c_reax[3] +variable emol equal c_reax[4] +variable ev equal c_reax[5] +variable epen equal c_reax[6] +variable ecoa equal c_reax[7] +variable ehb equal c_reax[8] +variable et equal c_reax[9] +variable eco equal c_reax[10] +variable ew equal c_reax[11] +variable ep equal c_reax[12] +variable efi equal c_reax[13] +variable eqeq equal c_reax[14] + +neighbor 2.5 bin +neigh_modify delay 0 every 5 check no + +fix 1 all nve +fix 2 all qeq/shielded 1 10.0 1.0e-6 100 reaxff +fix 4 all reaxff/bonds 5 bonds.reaxff +variable nqeq equal f_2 + +thermo 5 +thermo_style custom step temp epair etotal press & + v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa & + v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq v_nqeq + +timestep 0.0625 + +#dump 1 all custom 100 dump.reaxff.tatb id type q x y z + +#dump 2 all image 5 image.*.jpg type type & +# axes yes 0.8 0.02 view 60 -30 +#dump_modify 2 pad 3 + +#dump 3 all movie 5 movie.mpg type type & +# axes yes 0.8 0.02 view 60 -30 +#dump_modify 3 pad 3 + +fix 3 all reaxff/species 1 5 5 species.tatb + +run 25 diff --git a/examples/reaxff/log.21Jul21.reaxff.rdx-shielded.g++.1 b/examples/reaxff/log.21Jul21.reaxff.rdx-shielded.g++.1 new file mode 100644 index 0000000000..7a0fcf53b5 --- /dev/null +++ b/examples/reaxff/log.21Jul21.reaxff.rdx-shielded.g++.1 @@ -0,0 +1,144 @@ +LAMMPS (2 Jul 2021) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# ReaxFF potential for RDX system + +units real + +atom_style charge +read_data data.rdx +Reading data file ... + orthogonal box = (35.000000 35.000000 35.000000) to (48.000000 48.000000 48.000000) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 21 atoms + read_data CPU = 0.001 seconds + +pair_style reaxff control.reax_c.rdx +WARNING: Ignoring inactive control parameter: simulation_name (src/REAXFF/reaxff_control.cpp:97) +WARNING: Ignoring inactive control parameter: energy_update_freq (src/REAXFF/reaxff_control.cpp:97) +WARNING: Support for writing native trajectories has been removed after LAMMPS version 8 April 2021 (src/REAXFF/reaxff_control.cpp:113) +WARNING: Ignoring inactive control parameter: traj_title (src/REAXFF/reaxff_control.cpp:97) +WARNING: Ignoring inactive control parameter: atom_info (src/REAXFF/reaxff_control.cpp:97) +WARNING: Ignoring inactive control parameter: atom_forces (src/REAXFF/reaxff_control.cpp:97) +WARNING: Ignoring inactive control parameter: atom_velocities (src/REAXFF/reaxff_control.cpp:97) +WARNING: Ignoring inactive control parameter: bond_info (src/REAXFF/reaxff_control.cpp:97) +WARNING: Ignoring inactive control parameter: angle_info (src/REAXFF/reaxff_control.cpp:97) +pair_coeff * * ffield.reax C H O N +Reading potential file ffield.reax with DATE: 2010-02-19 + +compute reax all pair reaxff + +variable eb equal c_reax[1] +variable ea equal c_reax[2] +variable elp equal c_reax[3] +variable emol equal c_reax[4] +variable ev equal c_reax[5] +variable epen equal c_reax[6] +variable ecoa equal c_reax[7] +variable ehb equal c_reax[8] +variable et equal c_reax[9] +variable eco equal c_reax[10] +variable ew equal c_reax[11] +variable ep equal c_reax[12] +variable efi equal c_reax[13] +variable eqeq equal c_reax[14] + +neighbor 2.5 bin +neigh_modify every 10 delay 0 check no + +fix 1 all nve +fix 2 all qeq/shielded 1 10.0 1.0e-6 100 reaxff +variable nqeq equal f_2 + +thermo 10 +thermo_style custom step temp epair etotal press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq v_nqeq + +timestep 1.0 + +#dump 1 all atom 10 dump.reaxff.rdx + +#dump 2 all image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 +#dump_modify 2 pad 3 + +#dump 3 all movie 25 movie.mpg type type # axes yes 0.8 0.02 view 60 -30 +#dump_modify 3 pad 3 + +run 100 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- pair reaxff command: + +@Article{Aktulga12, + author = {H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama}, + title = {Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques}, + journal = {Parallel Computing}, + year = 2012, + volume = 38, + pages = {245--259} +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Neighbor list info ... + update every 10 steps, delay 0 steps, check no + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 12.5 + ghost atom cutoff = 12.5 + binsize = 6.25, bins = 3 3 3 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair reaxff, perpetual + attributes: half, newton off, ghost + pair build: half/bin/newtoff/ghost + stencil: full/ghost/bin/3d + bin: standard + (2) fix qeq/shielded, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 13.86 | 13.86 | 13.86 Mbytes +Step Temp E_pair TotEng Press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq v_nqeq + 0 0 -1884.3081 -1884.3081 27186.181 -2958.4712 79.527715 0.31082031 0 98.589783 25.846176 -0.18034154 0 16.709078 -9.1620736 938.43732 -244.79932 0 168.88397 12 + 10 1288.6114 -1989.6644 -1912.8422 -19456.349 -2734.6769 -15.607218 0.20177961 0 54.629555 3.1252297 -77.7067 0 14.933901 -5.810854 843.92074 -180.43322 0 107.75935 8 + 20 538.95852 -1942.7037 -1910.5731 -10725.667 -2803.7395 7.9078343 0.077926704 0 81.610044 0.22951937 -57.557105 0 30.331203 -10.178049 878.99016 -159.69263 0 89.316862 7 + 30 463.09515 -1933.5765 -1905.9685 -33255.499 -2749.8591 -8.0154635 0.02762867 0 81.627413 0.1197239 -50.262272 0 20.82032 -9.632703 851.88721 -149.49497 0 79.205707 8 + 40 885.49689 -1958.9125 -1906.1226 -4814.6325 -2795.644 9.1505916 0.13747481 0 70.948074 0.24360544 -57.862695 0 19.076518 -11.14121 873.73893 -159.9939 0 92.434061 11 + 50 861.16008 -1954.4602 -1903.1211 -1896.648 -2784.8451 3.8269988 0.1579331 0 79.851597 3.349208 -78.066133 0 32.628942 -7.9565363 872.8186 -190.98572 0 114.76001 10 + 60 1167.7831 -1971.8435 -1902.2247 -3482.927 -2705.8639 -17.121541 0.22749081 0 44.507721 7.8559737 -74.789039 0 16.2565 -4.6046718 835.8307 -188.33687 0 114.19412 10 + 70 1439.9897 -1989.3024 -1903.4557 23845.83 -2890.7894 31.958658 0.26671716 0 85.758318 3.1804201 -71.002959 0 24.35723 -10.31128 905.86819 -175.38505 0 106.79678 10 + 80 502.39931 -1930.7551 -1900.804 -20356.375 -2703.8109 -18.66274 0.1128617 0 99.80351 2.0329611 -76.171312 0 19.236815 -6.2786426 826.47424 -166.03148 0 92.539616 9 + 90 749.08601 -1946.984 -1902.3264 17798.716 -2863.7585 42.068606 0.24338046 0 96.181674 0.96183581 -69.955564 0 24.615514 -11.582742 903.68878 -190.13822 0 120.69121 11 + 100 1109.6946 -1968.588 -1902.4322 -4490.4001 -2755.899 -7.1224954 0.21757676 0 61.805955 7.0825894 -75.645488 0 20.115437 -6.2372635 863.56481 -198.56946 0 122.09935 10 +Loop time of 0.23792 on 1 procs for 100 steps with 21 atoms + +Performance: 36.315 ns/day, 0.661 hours/ns, 420.310 timesteps/s +99.3% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.21046 | 0.21046 | 0.21046 | 0.0 | 88.46 +Neigh | 0.010947 | 0.010947 | 0.010947 | 0.0 | 4.60 +Comm | 0.00060345 | 0.00060345 | 0.00060345 | 0.0 | 0.25 +Output | 0.00071705 | 0.00071705 | 0.00071705 | 0.0 | 0.30 +Modify | 0.014873 | 0.014873 | 0.014873 | 0.0 | 6.25 +Other | | 0.0003213 | | | 0.14 + +Nlocal: 21.0000 ave 21 max 21 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 546.000 ave 546 max 546 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 1096.00 ave 1096 max 1096 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 1306.00 ave 1306 max 1306 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 1306 +Ave neighs/atom = 62.190476 +Neighbor list builds = 10 +Dangerous builds not checked +Total wall time: 0:00:00 diff --git a/examples/reaxff/log.21Jul21.reaxff.rdx-shielded.g++.4 b/examples/reaxff/log.21Jul21.reaxff.rdx-shielded.g++.4 new file mode 100644 index 0000000000..4840b5fa2b --- /dev/null +++ b/examples/reaxff/log.21Jul21.reaxff.rdx-shielded.g++.4 @@ -0,0 +1,144 @@ +LAMMPS (2 Jul 2021) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# ReaxFF potential for RDX system + +units real + +atom_style charge +read_data data.rdx +Reading data file ... + orthogonal box = (35.000000 35.000000 35.000000) to (48.000000 48.000000 48.000000) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 21 atoms + read_data CPU = 0.003 seconds + +pair_style reaxff control.reax_c.rdx +WARNING: Ignoring inactive control parameter: simulation_name (src/REAXFF/reaxff_control.cpp:97) +WARNING: Ignoring inactive control parameter: energy_update_freq (src/REAXFF/reaxff_control.cpp:97) +WARNING: Support for writing native trajectories has been removed after LAMMPS version 8 April 2021 (src/REAXFF/reaxff_control.cpp:113) +WARNING: Ignoring inactive control parameter: traj_title (src/REAXFF/reaxff_control.cpp:97) +WARNING: Ignoring inactive control parameter: atom_info (src/REAXFF/reaxff_control.cpp:97) +WARNING: Ignoring inactive control parameter: atom_forces (src/REAXFF/reaxff_control.cpp:97) +WARNING: Ignoring inactive control parameter: atom_velocities (src/REAXFF/reaxff_control.cpp:97) +WARNING: Ignoring inactive control parameter: bond_info (src/REAXFF/reaxff_control.cpp:97) +WARNING: Ignoring inactive control parameter: angle_info (src/REAXFF/reaxff_control.cpp:97) +pair_coeff * * ffield.reax C H O N +Reading potential file ffield.reax with DATE: 2010-02-19 + +compute reax all pair reaxff + +variable eb equal c_reax[1] +variable ea equal c_reax[2] +variable elp equal c_reax[3] +variable emol equal c_reax[4] +variable ev equal c_reax[5] +variable epen equal c_reax[6] +variable ecoa equal c_reax[7] +variable ehb equal c_reax[8] +variable et equal c_reax[9] +variable eco equal c_reax[10] +variable ew equal c_reax[11] +variable ep equal c_reax[12] +variable efi equal c_reax[13] +variable eqeq equal c_reax[14] + +neighbor 2.5 bin +neigh_modify every 10 delay 0 check no + +fix 1 all nve +fix 2 all qeq/shielded 1 10.0 1.0e-6 100 reaxff +variable nqeq equal f_2 + +thermo 10 +thermo_style custom step temp epair etotal press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq v_nqeq + +timestep 1.0 + +#dump 1 all atom 10 dump.reaxff.rdx + +#dump 2 all image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 +#dump_modify 2 pad 3 + +#dump 3 all movie 25 movie.mpg type type # axes yes 0.8 0.02 view 60 -30 +#dump_modify 3 pad 3 + +run 100 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- pair reaxff command: + +@Article{Aktulga12, + author = {H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama}, + title = {Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques}, + journal = {Parallel Computing}, + year = 2012, + volume = 38, + pages = {245--259} +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Neighbor list info ... + update every 10 steps, delay 0 steps, check no + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 12.5 + ghost atom cutoff = 12.5 + binsize = 6.25, bins = 3 3 3 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair reaxff, perpetual + attributes: half, newton off, ghost + pair build: half/bin/newtoff/ghost + stencil: full/ghost/bin/3d + bin: standard + (2) fix qeq/shielded, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 9.856 | 11.02 | 12.23 Mbytes +Step Temp E_pair TotEng Press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq v_nqeq + 0 0 -1884.3081 -1884.3081 27186.179 -2958.4712 79.527715 0.31082031 0 98.589783 25.846176 -0.18034154 0 16.709078 -9.1620736 938.43732 -244.79963 0 168.88428 12 + 10 1288.6115 -1989.6644 -1912.8422 -19456.352 -2734.6769 -15.607219 0.20177961 0 54.629556 3.1252291 -77.7067 0 14.933901 -5.8108542 843.92074 -180.43321 0 107.75934 8 + 20 538.95831 -1942.7037 -1910.5731 -10725.628 -2803.7395 7.9078316 0.077926725 0 81.610046 0.22951948 -57.55711 0 30.331206 -10.178049 878.99011 -159.68964 0 89.313879 6 + 30 463.09528 -1933.5765 -1905.9685 -33255.523 -2749.859 -8.015479 0.027628772 0 81.627413 0.11972402 -50.262283 0 20.82031 -9.6327014 851.88714 -149.49498 0 79.205717 8 + 40 885.49492 -1958.9125 -1906.1227 -4814.6646 -2795.6439 9.1506063 0.13747482 0 70.948055 0.2436053 -57.862686 0 19.076515 -11.141211 873.73888 -159.99391 0 92.434067 11 + 50 861.15982 -1954.4602 -1903.1212 -1896.7209 -2784.845 3.8269674 0.15793308 0 79.851587 3.3492059 -78.06613 0 32.628933 -7.9565341 872.81849 -190.9857 0 114.75999 10 + 60 1167.7827 -1971.8436 -1902.2248 -3482.8501 -2705.8641 -17.121497 0.22749093 0 44.507698 7.8559911 -74.78902 0 16.256511 -4.6046743 835.83081 -188.33692 0 114.19416 10 + 70 1439.9904 -1989.3026 -1903.4558 23846.02 -2890.7894 31.95863 0.26671716 0 85.758232 3.1804311 -71.002978 0 24.357223 -10.311272 905.86809 -175.38506 0 106.79678 10 + 80 502.39774 -1930.7552 -1900.8041 -20356.27 -2703.8119 -18.66246 0.11286127 0 99.803504 2.0329528 -76.171312 0 19.236983 -6.278675 826.47474 -166.03143 0 92.539573 9 + 90 749.07673 -1946.984 -1902.3269 17798.497 -2863.7581 42.06868 0.24338043 0 96.181508 0.9618341 -69.955454 0 24.615416 -11.582759 903.68853 -190.13817 0 120.69116 11 + 100 1109.6909 -1968.5881 -1902.4325 -4490.3603 -2755.8994 -7.1223998 0.21757662 0 61.805909 7.0826145 -75.645472 0 20.115466 -6.2372802 863.565 -198.56948 0 122.09938 10 +Loop time of 0.427646 on 4 procs for 100 steps with 21 atoms + +Performance: 20.204 ns/day, 1.188 hours/ns, 233.838 timesteps/s +88.6% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.1373 | 0.20047 | 0.27938 | 11.8 | 46.88 +Neigh | 0.0067 | 0.009334 | 0.01249 | 2.1 | 2.18 +Comm | 0.057132 | 0.13685 | 0.19972 | 14.4 | 32.00 +Output | 0.00078935 | 0.0013884 | 0.0031266 | 2.7 | 0.32 +Modify | 0.075213 | 0.079164 | 0.082556 | 0.9 | 18.51 +Other | | 0.0004359 | | | 0.10 + +Nlocal: 5.25000 ave 15 max 0 min +Histogram: 1 0 2 0 0 0 0 0 0 1 +Nghost: 355.500 ave 432 max 282 min +Histogram: 1 0 0 0 1 1 0 0 0 1 +Neighs: 298.750 ave 822 max 0 min +Histogram: 1 0 2 0 0 0 0 0 0 1 +FullNghs: 326.500 ave 927 max 0 min +Histogram: 1 0 2 0 0 0 0 0 0 1 + +Total # of neighbors = 1306 +Ave neighs/atom = 62.190476 +Neighbor list builds = 10 +Dangerous builds not checked +Total wall time: 0:00:00 diff --git a/examples/reaxff/log.21Jul21.reaxff.rdx.g++.1 b/examples/reaxff/log.21Jul21.reaxff.rdx.g++.1 new file mode 100644 index 0000000000..89e5c606c2 --- /dev/null +++ b/examples/reaxff/log.21Jul21.reaxff.rdx.g++.1 @@ -0,0 +1,154 @@ +LAMMPS (2 Jul 2021) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# ReaxFF potential for RDX system + +units real + +atom_style charge +read_data data.rdx +Reading data file ... + orthogonal box = (35.000000 35.000000 35.000000) to (48.000000 48.000000 48.000000) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 21 atoms + read_data CPU = 0.001 seconds + +pair_style reaxff control.reax_c.rdx +WARNING: Ignoring inactive control parameter: simulation_name (src/REAXFF/reaxff_control.cpp:97) +WARNING: Ignoring inactive control parameter: energy_update_freq (src/REAXFF/reaxff_control.cpp:97) +WARNING: Support for writing native trajectories has been removed after LAMMPS version 8 April 2021 (src/REAXFF/reaxff_control.cpp:113) +WARNING: Ignoring inactive control parameter: traj_title (src/REAXFF/reaxff_control.cpp:97) +WARNING: Ignoring inactive control parameter: atom_info (src/REAXFF/reaxff_control.cpp:97) +WARNING: Ignoring inactive control parameter: atom_forces (src/REAXFF/reaxff_control.cpp:97) +WARNING: Ignoring inactive control parameter: atom_velocities (src/REAXFF/reaxff_control.cpp:97) +WARNING: Ignoring inactive control parameter: bond_info (src/REAXFF/reaxff_control.cpp:97) +WARNING: Ignoring inactive control parameter: angle_info (src/REAXFF/reaxff_control.cpp:97) +pair_coeff * * ffield.reax C H O N +Reading potential file ffield.reax with DATE: 2010-02-19 + +compute reax all pair reaxff + +variable eb equal c_reax[1] +variable ea equal c_reax[2] +variable elp equal c_reax[3] +variable emol equal c_reax[4] +variable ev equal c_reax[5] +variable epen equal c_reax[6] +variable ecoa equal c_reax[7] +variable ehb equal c_reax[8] +variable et equal c_reax[9] +variable eco equal c_reax[10] +variable ew equal c_reax[11] +variable ep equal c_reax[12] +variable efi equal c_reax[13] +variable eqeq equal c_reax[14] + +neighbor 2.5 bin +neigh_modify every 10 delay 0 check no + +fix 1 all nve +fix 2 all qeq/reaxff 1 0.0 10.0 1.0e-6 reaxff + +variable nqeq equal f_2 + +thermo 10 +thermo_style custom step temp epair etotal press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq v_nqeq + +timestep 1.0 + +#dump 1 all atom 10 dump.reaxff.rdx + +#dump 2 all image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 +#dump_modify 2 pad 3 + +#dump 3 all movie 25 movie.mpg type type # axes yes 0.8 0.02 view 60 -30 +#dump_modify 3 pad 3 + +run 100 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- pair reaxff command: + +@Article{Aktulga12, + author = {H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama}, + title = {Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques}, + journal = {Parallel Computing}, + year = 2012, + volume = 38, + pages = {245--259} +} + +- fix qeq/reaxff command: + +@Article{Aktulga12, + author = {H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama}, + title = {Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques}, + journal = {Parallel Computing}, + year = 2012, + volume = 38, + pages = {245--259} +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Neighbor list info ... + update every 10 steps, delay 0 steps, check no + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 12.5 + ghost atom cutoff = 12.5 + binsize = 6.25, bins = 3 3 3 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair reaxff, perpetual + attributes: half, newton off, ghost + pair build: half/bin/newtoff/ghost + stencil: full/ghost/bin/3d + bin: standard + (2) fix qeq/reaxff, perpetual, copy from (1) + attributes: half, newton off, ghost + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 13.36 | 13.36 | 13.36 Mbytes +Step Temp E_pair TotEng Press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq v_nqeq + 0 0 -1884.3081 -1884.3081 27186.181 -2958.4712 79.527715 0.31082031 0 98.589783 25.846176 -0.18034154 0 16.709078 -9.1620736 938.43732 -244.79931 0 168.88396 12.5 + 10 1288.6116 -1989.6644 -1912.8422 -19456.353 -2734.6769 -15.607221 0.2017796 0 54.629557 3.125229 -77.7067 0 14.933901 -5.8108541 843.92073 -180.43321 0 107.75935 8 + 20 538.95819 -1942.7037 -1910.5731 -10725.639 -2803.7394 7.9078269 0.07792668 0 81.610053 0.22951941 -57.557107 0 30.331207 -10.178049 878.99009 -159.68914 0 89.313379 7 + 30 463.09535 -1933.5765 -1905.9686 -33255.546 -2749.859 -8.0154745 0.02762893 0 81.627395 0.11972413 -50.262293 0 20.820303 -9.6327015 851.88715 -149.49499 0 79.205727 8 + 40 885.49171 -1958.9125 -1906.1229 -4814.6856 -2795.644 9.150669 0.13747498 0 70.947982 0.24360485 -57.862663 0 19.076496 -11.141218 873.73893 -159.99393 0 92.434096 11 + 50 861.16578 -1954.4599 -1903.1205 -1896.7713 -2784.845 3.8270515 0.15793266 0 79.851823 3.3492142 -78.06613 0 32.629016 -7.956541 872.81838 -190.98567 0 114.75995 10 + 60 1167.7852 -1971.8429 -1902.224 -3482.7305 -2705.863 -17.12171 0.22749077 0 44.507654 7.8560745 -74.788955 0 16.256483 -4.6046431 835.8304 -188.33691 0 114.19413 10 + 70 1439.9966 -1989.3024 -1903.4553 23845.651 -2890.7895 31.958845 0.26671721 0 85.758695 3.1803544 -71.002903 0 24.357134 -10.31131 905.86775 -175.38471 0 106.79648 10 + 80 502.39438 -1930.7544 -1900.8035 -20356.316 -2703.8115 -18.662467 0.11286011 0 99.804201 2.0329024 -76.171317 0 19.237028 -6.2786907 826.47451 -166.03125 0 92.539398 9 + 90 749.08499 -1946.9838 -1902.3262 17798.51 -2863.7576 42.068717 0.2433807 0 96.181613 0.96184887 -69.955448 0 24.615302 -11.582765 903.68818 -190.13843 0 120.69141 11 + 100 1109.6968 -1968.5874 -1902.4315 -4490.1018 -2755.8965 -7.1231014 0.21757699 0 61.806018 7.0827673 -75.645345 0 20.114997 -6.2371964 863.5635 -198.56976 0 122.09961 10.5 +Loop time of 0.231802 on 1 procs for 100 steps with 21 atoms + +Performance: 37.273 ns/day, 0.644 hours/ns, 431.402 timesteps/s +99.2% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.20857 | 0.20857 | 0.20857 | 0.0 | 89.98 +Neigh | 0.010489 | 0.010489 | 0.010489 | 0.0 | 4.52 +Comm | 0.00059632 | 0.00059632 | 0.00059632 | 0.0 | 0.26 +Output | 0.00067498 | 0.00067498 | 0.00067498 | 0.0 | 0.29 +Modify | 0.011161 | 0.011161 | 0.011161 | 0.0 | 4.82 +Other | | 0.000307 | | | 0.13 + +Nlocal: 21.0000 ave 21 max 21 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 546.000 ave 546 max 546 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 1096.00 ave 1096 max 1096 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 1096 +Ave neighs/atom = 52.190476 +Neighbor list builds = 10 +Dangerous builds not checked +Total wall time: 0:00:00 diff --git a/examples/reaxff/log.21Jul21.reaxff.rdx.g++.4 b/examples/reaxff/log.21Jul21.reaxff.rdx.g++.4 new file mode 100644 index 0000000000..29c36c54f0 --- /dev/null +++ b/examples/reaxff/log.21Jul21.reaxff.rdx.g++.4 @@ -0,0 +1,154 @@ +LAMMPS (2 Jul 2021) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# ReaxFF potential for RDX system + +units real + +atom_style charge +read_data data.rdx +Reading data file ... + orthogonal box = (35.000000 35.000000 35.000000) to (48.000000 48.000000 48.000000) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 21 atoms + read_data CPU = 0.001 seconds + +pair_style reaxff control.reax_c.rdx +WARNING: Ignoring inactive control parameter: simulation_name (src/REAXFF/reaxff_control.cpp:97) +WARNING: Ignoring inactive control parameter: energy_update_freq (src/REAXFF/reaxff_control.cpp:97) +WARNING: Support for writing native trajectories has been removed after LAMMPS version 8 April 2021 (src/REAXFF/reaxff_control.cpp:113) +WARNING: Ignoring inactive control parameter: traj_title (src/REAXFF/reaxff_control.cpp:97) +WARNING: Ignoring inactive control parameter: atom_info (src/REAXFF/reaxff_control.cpp:97) +WARNING: Ignoring inactive control parameter: atom_forces (src/REAXFF/reaxff_control.cpp:97) +WARNING: Ignoring inactive control parameter: atom_velocities (src/REAXFF/reaxff_control.cpp:97) +WARNING: Ignoring inactive control parameter: bond_info (src/REAXFF/reaxff_control.cpp:97) +WARNING: Ignoring inactive control parameter: angle_info (src/REAXFF/reaxff_control.cpp:97) +pair_coeff * * ffield.reax C H O N +Reading potential file ffield.reax with DATE: 2010-02-19 + +compute reax all pair reaxff + +variable eb equal c_reax[1] +variable ea equal c_reax[2] +variable elp equal c_reax[3] +variable emol equal c_reax[4] +variable ev equal c_reax[5] +variable epen equal c_reax[6] +variable ecoa equal c_reax[7] +variable ehb equal c_reax[8] +variable et equal c_reax[9] +variable eco equal c_reax[10] +variable ew equal c_reax[11] +variable ep equal c_reax[12] +variable efi equal c_reax[13] +variable eqeq equal c_reax[14] + +neighbor 2.5 bin +neigh_modify every 10 delay 0 check no + +fix 1 all nve +fix 2 all qeq/reaxff 1 0.0 10.0 1.0e-6 reaxff + +variable nqeq equal f_2 + +thermo 10 +thermo_style custom step temp epair etotal press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq v_nqeq + +timestep 1.0 + +#dump 1 all atom 10 dump.reaxff.rdx + +#dump 2 all image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 +#dump_modify 2 pad 3 + +#dump 3 all movie 25 movie.mpg type type # axes yes 0.8 0.02 view 60 -30 +#dump_modify 3 pad 3 + +run 100 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- pair reaxff command: + +@Article{Aktulga12, + author = {H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama}, + title = {Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques}, + journal = {Parallel Computing}, + year = 2012, + volume = 38, + pages = {245--259} +} + +- fix qeq/reaxff command: + +@Article{Aktulga12, + author = {H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama}, + title = {Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques}, + journal = {Parallel Computing}, + year = 2012, + volume = 38, + pages = {245--259} +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Neighbor list info ... + update every 10 steps, delay 0 steps, check no + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 12.5 + ghost atom cutoff = 12.5 + binsize = 6.25, bins = 3 3 3 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair reaxff, perpetual + attributes: half, newton off, ghost + pair build: half/bin/newtoff/ghost + stencil: full/ghost/bin/3d + bin: standard + (2) fix qeq/reaxff, perpetual, copy from (1) + attributes: half, newton off, ghost + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 9.353 | 10.52 | 11.73 Mbytes +Step Temp E_pair TotEng Press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq v_nqeq + 0 0 -1884.3081 -1884.3081 27186.18 -2958.4712 79.527715 0.31082031 0 98.589783 25.846176 -0.18034154 0 16.709078 -9.1620736 938.43732 -244.79953 0 168.88418 12 + 10 1288.6115 -1989.6644 -1912.8422 -19456.352 -2734.6769 -15.607219 0.20177961 0 54.629556 3.1252292 -77.7067 0 14.933901 -5.8108542 843.92074 -180.43321 0 107.75934 8 + 20 538.95847 -1942.7037 -1910.5731 -10725.668 -2803.7395 7.9078328 0.077926688 0 81.610045 0.22951933 -57.557103 0 30.331203 -10.178049 878.99015 -159.69262 0 89.316856 7 + 30 463.09521 -1933.5765 -1905.9685 -33255.503 -2749.8591 -8.0154614 0.027628708 0 81.627408 0.11972393 -50.262275 0 20.820319 -9.6327031 851.88721 -149.49497 0 79.205707 8 + 40 885.49559 -1958.9126 -1906.1227 -4814.661 -2795.644 9.1506103 0.13747486 0 70.948058 0.24360549 -57.862693 0 19.076514 -11.141211 873.73894 -159.9939 0 92.434063 11 + 50 861.16222 -1954.4601 -1903.1209 -1896.7328 -2784.8449 3.8269573 0.15793301 0 79.851661 3.3492101 -78.066131 0 32.628939 -7.9565311 872.81847 -190.9857 0 114.75999 10 + 60 1167.7838 -1971.8434 -1902.2246 -3482.8253 -2705.8639 -17.121553 0.22749078 0 44.507707 7.8560156 -74.789002 0 16.256509 -4.6046674 835.83076 -188.33689 0 114.19413 10 + 70 1439.9922 -1989.3024 -1903.4556 23845.682 -2890.7894 31.958742 0.26671722 0 85.758402 3.1803955 -71.002937 0 24.357176 -10.311293 905.86805 -175.38494 0 106.79668 10 + 80 502.39847 -1930.7549 -1900.8038 -20356.357 -2703.8111 -18.662668 0.11286141 0 99.803668 2.0329484 -76.17132 0 19.236866 -6.2786536 826.47435 -166.03145 0 92.539587 9 + 90 749.0857 -1946.984 -1902.3263 17798.657 -2863.7584 42.068704 0.24338054 0 96.181666 0.96183837 -69.955527 0 24.615445 -11.58275 903.68864 -190.13828 0 120.69127 11 + 100 1109.695 -1968.5879 -1902.4321 -4490.3441 -2755.8984 -7.1226574 0.21757683 0 61.806014 7.0826278 -75.645456 0 20.115306 -6.2372466 863.56451 -198.56953 0 122.09941 10.5 +Loop time of 0.371707 on 4 procs for 100 steps with 21 atoms + +Performance: 23.244 ns/day, 1.033 hours/ns, 269.029 timesteps/s +91.8% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.13518 | 0.19123 | 0.24947 | 9.7 | 51.45 +Neigh | 0.0073075 | 0.0096968 | 0.012228 | 1.8 | 2.61 +Comm | 0.034511 | 0.093329 | 0.14912 | 14.0 | 25.11 +Output | 0.00081416 | 0.0011345 | 0.0019655 | 1.4 | 0.31 +Modify | 0.073177 | 0.075449 | 0.078618 | 0.7 | 20.30 +Other | | 0.0008711 | | | 0.23 + +Nlocal: 5.25000 ave 15 max 0 min +Histogram: 1 0 2 0 0 0 0 0 0 1 +Nghost: 355.500 ave 432 max 282 min +Histogram: 1 0 0 0 1 1 0 0 0 1 +Neighs: 298.750 ave 822 max 0 min +Histogram: 1 0 2 0 0 0 0 0 0 1 + +Total # of neighbors = 1195 +Ave neighs/atom = 56.904762 +Neighbor list builds = 10 +Dangerous builds not checked +Total wall time: 0:00:00 diff --git a/examples/reaxff/log.21Jul21.reaxff.tatb-shielded.g++.1 b/examples/reaxff/log.21Jul21.reaxff.tatb-shielded.g++.1 new file mode 100644 index 0000000000..4c84081d44 --- /dev/null +++ b/examples/reaxff/log.21Jul21.reaxff.tatb-shielded.g++.1 @@ -0,0 +1,142 @@ +LAMMPS (2 Jul 2021) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# ReaxFF potential for TATB system + +units real + +atom_style charge +read_data data.tatb +Reading data file ... + triclinic box = (0.0000000 0.0000000 0.0000000) to (13.624000 17.114915 15.182639) with tilt (-5.7531563 -6.3254660 7.4257288) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 384 atoms + read_data CPU = 0.002 seconds + +pair_style reaxff control.reax_c.tatb +WARNING: Ignoring inactive control parameter: simulation_name (src/REAXFF/reaxff_control.cpp:97) +WARNING: Ignoring inactive control parameter: energy_update_freq (src/REAXFF/reaxff_control.cpp:97) +WARNING: Support for writing native trajectories has been removed after LAMMPS version 8 April 2021 (src/REAXFF/reaxff_control.cpp:113) +WARNING: Ignoring inactive control parameter: traj_title (src/REAXFF/reaxff_control.cpp:97) +WARNING: Ignoring inactive control parameter: atom_info (src/REAXFF/reaxff_control.cpp:97) +WARNING: Ignoring inactive control parameter: atom_forces (src/REAXFF/reaxff_control.cpp:97) +WARNING: Ignoring inactive control parameter: atom_velocities (src/REAXFF/reaxff_control.cpp:97) +WARNING: Ignoring inactive control parameter: bond_info (src/REAXFF/reaxff_control.cpp:97) +WARNING: Ignoring inactive control parameter: angle_info (src/REAXFF/reaxff_control.cpp:97) +pair_coeff * * ffield.reax C H O N +Reading potential file ffield.reax with DATE: 2010-02-19 + +compute reax all pair reaxff + +variable eb equal c_reax[1] +variable ea equal c_reax[2] +variable elp equal c_reax[3] +variable emol equal c_reax[4] +variable ev equal c_reax[5] +variable epen equal c_reax[6] +variable ecoa equal c_reax[7] +variable ehb equal c_reax[8] +variable et equal c_reax[9] +variable eco equal c_reax[10] +variable ew equal c_reax[11] +variable ep equal c_reax[12] +variable efi equal c_reax[13] +variable eqeq equal c_reax[14] + +neighbor 2.5 bin +neigh_modify delay 0 every 5 check no + +fix 1 all nve +fix 2 all qeq/shielded 1 10.0 1.0e-6 100 reaxff +fix 4 all reaxff/bonds 5 bonds.reaxff +variable nqeq equal f_2 + +thermo 5 +thermo_style custom step temp epair etotal press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq v_nqeq + +timestep 0.0625 + +#dump 1 all custom 100 dump.reaxff.tatb id type q x y z + +#dump 2 all image 5 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 +#dump_modify 2 pad 3 + +#dump 3 all movie 5 movie.mpg type type # axes yes 0.8 0.02 view 60 -30 +#dump_modify 3 pad 3 + +fix 3 all reaxff/species 1 5 5 species.tatb + +run 25 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- pair reaxff command: + +@Article{Aktulga12, + author = {H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama}, + title = {Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques}, + journal = {Parallel Computing}, + year = 2012, + volume = 38, + pages = {245--259} +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Neighbor list info ... + update every 5 steps, delay 0 steps, check no + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 12.5 + ghost atom cutoff = 12.5 + binsize = 6.25, bins = 5 4 3 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair reaxff, perpetual + attributes: half, newton off, ghost + pair build: half/bin/newtoff/ghost + stencil: full/ghost/bin/3d + bin: standard + (2) fix qeq/shielded, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 141.3 | 141.3 | 141.3 Mbytes +Step Temp E_pair TotEng Press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq v_nqeq + 0 0 -44760.998 -44760.998 7827.7874 -61120.591 486.4378 4.7236377 0 1574.1033 20.788929 -279.51642 -1556.4696 252.57147 -655.84699 18862.412 -8740.6395 0 6391.0275 31 + 5 0.61603968 -44761.698 -44760.994 8934.6339 -61118.769 486.81263 4.7234094 0 1573.9241 20.768834 -278.24084 -1557.6713 252.64377 -655.74435 18859.379 -8738.1905 0 6388.6665 8 + 10 2.3525543 -44763.227 -44760.541 12288.589 -61113.174 487.82738 4.7226863 0 1573.411 20.705939 -274.50357 -1560.7569 252.85309 -655.44063 18850.391 -8730.9762 0 6381.714 10 + 15 4.9013256 -44766.36 -44760.764 17716.957 -61103.434 489.14721 4.7213644 0 1572.6349 20.593139 -268.56847 -1566.3829 252.95174 -654.96611 18835.777 -8719.2536 0 6370.4198 9 + 20 7.8294699 -44769.686 -44760.747 25205.552 -61089.006 490.21314 4.7193021 0 1571.7022 20.420943 -260.85565 -1573.7378 253.3539 -654.31623 18816.07 -8703.5055 0 6355.2567 8 + 25 10.697916 -44772.904 -44760.691 34232.955 -61069.308 490.25886 4.7163736 0 1570.7397 20.181347 -251.91377 -1582.3261 253.82253 -653.53184 18791.975 -8684.308 0 6336.7889 7 +Loop time of 3.31728 on 1 procs for 25 steps with 384 atoms + +Performance: 0.041 ns/day, 589.738 hours/ns, 7.536 timesteps/s +99.4% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 1.9321 | 1.9321 | 1.9321 | 0.0 | 58.24 +Neigh | 0.6452 | 0.6452 | 0.6452 | 0.0 | 19.45 +Comm | 0.0020122 | 0.0020122 | 0.0020122 | 0.0 | 0.06 +Output | 0.00030173 | 0.00030173 | 0.00030173 | 0.0 | 0.01 +Modify | 0.73726 | 0.73726 | 0.73726 | 0.0 | 22.22 +Other | | 0.0003829 | | | 0.01 + +Nlocal: 384.000 ave 384 max 384 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 7559.00 ave 7559 max 7559 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 286828.0 ave 286828 max 286828 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 336304.0 ave 336304 max 336304 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 336304 +Ave neighs/atom = 875.79167 +Neighbor list builds = 5 +Dangerous builds not checked +Total wall time: 0:00:03 diff --git a/examples/reaxff/log.21Jul21.reaxff.tatb-shielded.g++.4 b/examples/reaxff/log.21Jul21.reaxff.tatb-shielded.g++.4 new file mode 100644 index 0000000000..d4cb8a0190 --- /dev/null +++ b/examples/reaxff/log.21Jul21.reaxff.tatb-shielded.g++.4 @@ -0,0 +1,142 @@ +LAMMPS (2 Jul 2021) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# ReaxFF potential for TATB system + +units real + +atom_style charge +read_data data.tatb +Reading data file ... + triclinic box = (0.0000000 0.0000000 0.0000000) to (13.624000 17.114915 15.182639) with tilt (-5.7531563 -6.3254660 7.4257288) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 384 atoms + read_data CPU = 0.004 seconds + +pair_style reaxff control.reax_c.tatb +WARNING: Ignoring inactive control parameter: simulation_name (src/REAXFF/reaxff_control.cpp:97) +WARNING: Ignoring inactive control parameter: energy_update_freq (src/REAXFF/reaxff_control.cpp:97) +WARNING: Support for writing native trajectories has been removed after LAMMPS version 8 April 2021 (src/REAXFF/reaxff_control.cpp:113) +WARNING: Ignoring inactive control parameter: traj_title (src/REAXFF/reaxff_control.cpp:97) +WARNING: Ignoring inactive control parameter: atom_info (src/REAXFF/reaxff_control.cpp:97) +WARNING: Ignoring inactive control parameter: atom_forces (src/REAXFF/reaxff_control.cpp:97) +WARNING: Ignoring inactive control parameter: atom_velocities (src/REAXFF/reaxff_control.cpp:97) +WARNING: Ignoring inactive control parameter: bond_info (src/REAXFF/reaxff_control.cpp:97) +WARNING: Ignoring inactive control parameter: angle_info (src/REAXFF/reaxff_control.cpp:97) +pair_coeff * * ffield.reax C H O N +Reading potential file ffield.reax with DATE: 2010-02-19 + +compute reax all pair reaxff + +variable eb equal c_reax[1] +variable ea equal c_reax[2] +variable elp equal c_reax[3] +variable emol equal c_reax[4] +variable ev equal c_reax[5] +variable epen equal c_reax[6] +variable ecoa equal c_reax[7] +variable ehb equal c_reax[8] +variable et equal c_reax[9] +variable eco equal c_reax[10] +variable ew equal c_reax[11] +variable ep equal c_reax[12] +variable efi equal c_reax[13] +variable eqeq equal c_reax[14] + +neighbor 2.5 bin +neigh_modify delay 0 every 5 check no + +fix 1 all nve +fix 2 all qeq/shielded 1 10.0 1.0e-6 100 reaxff +fix 4 all reaxff/bonds 5 bonds.reaxff +variable nqeq equal f_2 + +thermo 5 +thermo_style custom step temp epair etotal press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq v_nqeq + +timestep 0.0625 + +#dump 1 all custom 100 dump.reaxff.tatb id type q x y z + +#dump 2 all image 5 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 +#dump_modify 2 pad 3 + +#dump 3 all movie 5 movie.mpg type type # axes yes 0.8 0.02 view 60 -30 +#dump_modify 3 pad 3 + +fix 3 all reaxff/species 1 5 5 species.tatb + +run 25 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- pair reaxff command: + +@Article{Aktulga12, + author = {H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama}, + title = {Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques}, + journal = {Parallel Computing}, + year = 2012, + volume = 38, + pages = {245--259} +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Neighbor list info ... + update every 5 steps, delay 0 steps, check no + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 12.5 + ghost atom cutoff = 12.5 + binsize = 6.25, bins = 5 4 3 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair reaxff, perpetual + attributes: half, newton off, ghost + pair build: half/bin/newtoff/ghost + stencil: full/ghost/bin/3d + bin: standard + (2) fix qeq/shielded, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 94.50 | 94.50 | 94.50 Mbytes +Step Temp E_pair TotEng Press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq v_nqeq + 0 0 -44760.998 -44760.998 7827.7865 -61120.591 486.4378 4.7236377 0 1574.1033 20.788929 -279.51642 -1556.4696 252.57147 -655.84699 18862.412 -8740.6398 0 6391.0278 31 + 5 0.61603964 -44761.698 -44760.994 8934.6344 -61118.769 486.81263 4.7234094 0 1573.9241 20.768834 -278.24084 -1557.6713 252.64377 -655.74435 18859.379 -8738.1911 0 6388.6671 9 + 10 2.3525559 -44763.227 -44760.541 12288.611 -61113.174 487.82738 4.7226863 0 1573.411 20.705939 -274.50357 -1560.7569 252.85309 -655.44063 18850.391 -8730.9712 0 6381.7089 11 + 15 4.9013319 -44766.36 -44760.764 17716.965 -61103.434 489.14721 4.7213644 0 1572.6349 20.593139 -268.56847 -1566.3829 252.95174 -654.96611 18835.777 -8719.2514 0 6370.4176 9 + 20 7.8294706 -44769.686 -44760.747 25205.511 -61089.006 490.21313 4.719302 0 1571.7022 20.420943 -260.85565 -1573.7378 253.3539 -654.31623 18816.07 -8703.5196 0 6355.2708 7 + 25 10.69792 -44772.904 -44760.691 34232.831 -61069.308 490.25885 4.7163736 0 1570.7397 20.181346 -251.91377 -1582.3261 253.82253 -653.53184 18791.975 -8684.353 0 6336.8339 11 +Loop time of 2.66226 on 4 procs for 25 steps with 384 atoms + +Performance: 0.051 ns/day, 473.290 hours/ns, 9.391 timesteps/s +96.9% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 1.7311 | 1.7619 | 1.794 | 2.0 | 66.18 +Neigh | 0.46483 | 0.46901 | 0.47348 | 0.5 | 17.62 +Comm | 0.039253 | 0.073989 | 0.10705 | 10.7 | 2.78 +Output | 0.0012206 | 0.0080282 | 0.010299 | 4.4 | 0.30 +Modify | 0.34359 | 0.3488 | 0.36264 | 1.4 | 13.10 +Other | | 0.0005529 | | | 0.02 + +Nlocal: 96.0000 ave 96 max 96 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 5118.00 ave 5118 max 5118 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Neighs: 79754.0 ave 79754 max 79754 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 84076.0 ave 84076 max 84076 min +Histogram: 4 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 336304 +Ave neighs/atom = 875.79167 +Neighbor list builds = 5 +Dangerous builds not checked +Total wall time: 0:00:03 diff --git a/examples/reaxff/log.21Jul21.reaxff.tatb.g++.1 b/examples/reaxff/log.21Jul21.reaxff.tatb.g++.1 new file mode 100644 index 0000000000..2e1c7a5b26 --- /dev/null +++ b/examples/reaxff/log.21Jul21.reaxff.tatb.g++.1 @@ -0,0 +1,151 @@ +LAMMPS (2 Jul 2021) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# ReaxFF potential for TATB system + +units real + +atom_style charge +read_data data.tatb +Reading data file ... + triclinic box = (0.0000000 0.0000000 0.0000000) to (13.624000 17.114915 15.182639) with tilt (-5.7531563 -6.3254660 7.4257288) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 384 atoms + read_data CPU = 0.008 seconds + +pair_style reaxff control.reax_c.tatb +WARNING: Ignoring inactive control parameter: simulation_name (src/REAXFF/reaxff_control.cpp:97) +WARNING: Ignoring inactive control parameter: energy_update_freq (src/REAXFF/reaxff_control.cpp:97) +WARNING: Support for writing native trajectories has been removed after LAMMPS version 8 April 2021 (src/REAXFF/reaxff_control.cpp:113) +WARNING: Ignoring inactive control parameter: traj_title (src/REAXFF/reaxff_control.cpp:97) +WARNING: Ignoring inactive control parameter: atom_info (src/REAXFF/reaxff_control.cpp:97) +WARNING: Ignoring inactive control parameter: atom_forces (src/REAXFF/reaxff_control.cpp:97) +WARNING: Ignoring inactive control parameter: atom_velocities (src/REAXFF/reaxff_control.cpp:97) +WARNING: Ignoring inactive control parameter: bond_info (src/REAXFF/reaxff_control.cpp:97) +WARNING: Ignoring inactive control parameter: angle_info (src/REAXFF/reaxff_control.cpp:97) +pair_coeff * * ffield.reax C H O N +Reading potential file ffield.reax with DATE: 2010-02-19 + +compute reax all pair reaxff + +variable eb equal c_reax[1] +variable ea equal c_reax[2] +variable elp equal c_reax[3] +variable emol equal c_reax[4] +variable ev equal c_reax[5] +variable epen equal c_reax[6] +variable ecoa equal c_reax[7] +variable ehb equal c_reax[8] +variable et equal c_reax[9] +variable eco equal c_reax[10] +variable ew equal c_reax[11] +variable ep equal c_reax[12] +variable efi equal c_reax[13] +variable eqeq equal c_reax[14] + +neighbor 2.5 bin +neigh_modify delay 0 every 5 check no + +fix 1 all nve +fix 2 all qeq/reaxff 1 0.0 10.0 1.0e-6 reaxff +fix 4 all reaxff/bonds 5 bonds.reaxff +variable nqeq equal f_2 + +thermo 5 +thermo_style custom step temp epair etotal press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq v_nqeq + +timestep 0.0625 + +#dump 1 all custom 100 dump.reaxff.tatb id type q x y z + +#dump 2 all image 5 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 +#dump_modify 2 pad 3 + +#dump 3 all movie 5 movie.mpg type type # axes yes 0.8 0.02 view 60 -30 +#dump_modify 3 pad 3 + +fix 3 all reaxff/species 1 5 5 species.tatb + +run 25 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- pair reaxff command: + +@Article{Aktulga12, + author = {H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama}, + title = {Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques}, + journal = {Parallel Computing}, + year = 2012, + volume = 38, + pages = {245--259} +} + +- fix qeq/reaxff command: + +@Article{Aktulga12, + author = {H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama}, + title = {Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques}, + journal = {Parallel Computing}, + year = 2012, + volume = 38, + pages = {245--259} +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Neighbor list info ... + update every 5 steps, delay 0 steps, check no + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 12.5 + ghost atom cutoff = 12.5 + binsize = 6.25, bins = 5 4 3 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair reaxff, perpetual + attributes: half, newton off, ghost + pair build: half/bin/newtoff/ghost + stencil: full/ghost/bin/3d + bin: standard + (2) fix qeq/reaxff, perpetual, copy from (1) + attributes: half, newton off, ghost + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 148.1 | 148.1 | 148.1 Mbytes +Step Temp E_pair TotEng Press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq v_nqeq + 0 0 -44760.998 -44760.998 7827.7878 -61120.591 486.4378 4.7236377 0 1574.1033 20.788929 -279.51642 -1556.4696 252.57147 -655.84699 18862.412 -8740.6394 0 6391.0274 31.5 + 5 0.61603968 -44761.698 -44760.994 8934.6346 -61118.769 486.81263 4.7234094 0 1573.9241 20.768834 -278.24084 -1557.6713 252.64377 -655.74435 18859.379 -8738.1911 0 6388.6671 9 + 10 2.3525552 -44763.227 -44760.541 12288.581 -61113.174 487.82738 4.7226863 0 1573.411 20.705939 -274.50357 -1560.7569 252.85309 -655.44063 18850.391 -8730.9765 0 6381.7142 10.5 + 15 4.9013309 -44766.36 -44760.764 17716.918 -61103.434 489.14722 4.7213644 0 1572.6349 20.593139 -268.56847 -1566.3829 252.95174 -654.96611 18835.777 -8719.2622 0 6370.4284 9.5 + 20 7.829469 -44769.686 -44760.747 25205.568 -61089.006 490.21314 4.719302 0 1571.7022 20.420943 -260.85564 -1573.7378 253.3539 -654.31623 18816.07 -8703.5126 0 6355.2639 8 + 25 10.697899 -44772.904 -44760.691 34232.788 -61069.308 490.25886 4.7163736 0 1570.7397 20.181346 -251.91377 -1582.3261 253.82253 -653.53184 18791.975 -8684.3619 0 6336.8427 11 +Loop time of 2.91659 on 1 procs for 25 steps with 384 atoms + +Performance: 0.046 ns/day, 518.504 hours/ns, 8.572 timesteps/s +99.6% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 1.9139 | 1.9139 | 1.9139 | 0.0 | 65.62 +Neigh | 0.5948 | 0.5948 | 0.5948 | 0.0 | 20.39 +Comm | 0.0020205 | 0.0020205 | 0.0020205 | 0.0 | 0.07 +Output | 0.00031287 | 0.00031287 | 0.00031287 | 0.0 | 0.01 +Modify | 0.40513 | 0.40513 | 0.40513 | 0.0 | 13.89 +Other | | 0.0003856 | | | 0.01 + +Nlocal: 384.000 ave 384 max 384 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 7559.00 ave 7559 max 7559 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 286828.0 ave 286828 max 286828 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 286828 +Ave neighs/atom = 746.94792 +Neighbor list builds = 5 +Dangerous builds not checked +Total wall time: 0:00:03 diff --git a/examples/reaxff/log.21Jul21.reaxff.tatb.g++.4 b/examples/reaxff/log.21Jul21.reaxff.tatb.g++.4 new file mode 100644 index 0000000000..100c2f7ca4 --- /dev/null +++ b/examples/reaxff/log.21Jul21.reaxff.tatb.g++.4 @@ -0,0 +1,151 @@ +LAMMPS (2 Jul 2021) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# ReaxFF potential for TATB system + +units real + +atom_style charge +read_data data.tatb +Reading data file ... + triclinic box = (0.0000000 0.0000000 0.0000000) to (13.624000 17.114915 15.182639) with tilt (-5.7531563 -6.3254660 7.4257288) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 384 atoms + read_data CPU = 0.002 seconds + +pair_style reaxff control.reax_c.tatb +WARNING: Ignoring inactive control parameter: simulation_name (src/REAXFF/reaxff_control.cpp:97) +WARNING: Ignoring inactive control parameter: energy_update_freq (src/REAXFF/reaxff_control.cpp:97) +WARNING: Support for writing native trajectories has been removed after LAMMPS version 8 April 2021 (src/REAXFF/reaxff_control.cpp:113) +WARNING: Ignoring inactive control parameter: traj_title (src/REAXFF/reaxff_control.cpp:97) +WARNING: Ignoring inactive control parameter: atom_info (src/REAXFF/reaxff_control.cpp:97) +WARNING: Ignoring inactive control parameter: atom_forces (src/REAXFF/reaxff_control.cpp:97) +WARNING: Ignoring inactive control parameter: atom_velocities (src/REAXFF/reaxff_control.cpp:97) +WARNING: Ignoring inactive control parameter: bond_info (src/REAXFF/reaxff_control.cpp:97) +WARNING: Ignoring inactive control parameter: angle_info (src/REAXFF/reaxff_control.cpp:97) +pair_coeff * * ffield.reax C H O N +Reading potential file ffield.reax with DATE: 2010-02-19 + +compute reax all pair reaxff + +variable eb equal c_reax[1] +variable ea equal c_reax[2] +variable elp equal c_reax[3] +variable emol equal c_reax[4] +variable ev equal c_reax[5] +variable epen equal c_reax[6] +variable ecoa equal c_reax[7] +variable ehb equal c_reax[8] +variable et equal c_reax[9] +variable eco equal c_reax[10] +variable ew equal c_reax[11] +variable ep equal c_reax[12] +variable efi equal c_reax[13] +variable eqeq equal c_reax[14] + +neighbor 2.5 bin +neigh_modify delay 0 every 5 check no + +fix 1 all nve +fix 2 all qeq/reaxff 1 0.0 10.0 1.0e-6 reaxff +fix 4 all reaxff/bonds 5 bonds.reaxff +variable nqeq equal f_2 + +thermo 5 +thermo_style custom step temp epair etotal press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq v_nqeq + +timestep 0.0625 + +#dump 1 all custom 100 dump.reaxff.tatb id type q x y z + +#dump 2 all image 5 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 +#dump_modify 2 pad 3 + +#dump 3 all movie 5 movie.mpg type type # axes yes 0.8 0.02 view 60 -30 +#dump_modify 3 pad 3 + +fix 3 all reaxff/species 1 5 5 species.tatb + +run 25 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- pair reaxff command: + +@Article{Aktulga12, + author = {H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama}, + title = {Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques}, + journal = {Parallel Computing}, + year = 2012, + volume = 38, + pages = {245--259} +} + +- fix qeq/reaxff command: + +@Article{Aktulga12, + author = {H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama}, + title = {Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques}, + journal = {Parallel Computing}, + year = 2012, + volume = 38, + pages = {245--259} +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Neighbor list info ... + update every 5 steps, delay 0 steps, check no + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 12.5 + ghost atom cutoff = 12.5 + binsize = 6.25, bins = 5 4 3 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair reaxff, perpetual + attributes: half, newton off, ghost + pair build: half/bin/newtoff/ghost + stencil: full/ghost/bin/3d + bin: standard + (2) fix qeq/reaxff, perpetual, copy from (1) + attributes: half, newton off, ghost + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 99.27 | 99.27 | 99.27 Mbytes +Step Temp E_pair TotEng Press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq v_nqeq + 0 0 -44760.998 -44760.998 7827.7866 -61120.591 486.4378 4.7236377 0 1574.1033 20.788929 -279.51642 -1556.4696 252.57147 -655.84699 18862.412 -8740.6397 0 6391.0277 31 + 5 0.61603941 -44761.698 -44760.994 8934.6279 -61118.769 486.81263 4.7234094 0 1573.9241 20.768834 -278.24084 -1557.6713 252.64377 -655.74435 18859.379 -8738.193 0 6388.6691 10 + 10 2.352555 -44763.227 -44760.541 12288.61 -61113.174 487.82738 4.7226863 0 1573.411 20.705939 -274.50358 -1560.7569 252.85309 -655.44063 18850.391 -8730.9686 0 6381.7064 9 + 15 4.9013339 -44766.36 -44760.764 17716.995 -61103.434 489.14721 4.7213644 0 1572.6349 20.593139 -268.56847 -1566.3829 252.95174 -654.96611 18835.777 -8719.2413 0 6370.4076 10.5 + 20 7.8294636 -44769.686 -44760.747 25205.611 -61089.006 490.21313 4.719302 0 1571.7022 20.420943 -260.85565 -1573.7378 253.3539 -654.31623 18816.07 -8703.4966 0 6355.2478 10 + 25 10.6979 -44772.904 -44760.691 34232.798 -61069.308 490.25886 4.7163736 0 1570.7397 20.181346 -251.91378 -1582.3261 253.82253 -653.53184 18791.975 -8684.3574 0 6336.8382 10.5 +Loop time of 2.53633 on 4 procs for 25 steps with 384 atoms + +Performance: 0.053 ns/day, 450.902 hours/ns, 9.857 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 | 1.7343 | 1.7637 | 1.815 | 2.4 | 69.54 +Neigh | 0.44441 | 0.44869 | 0.45403 | 0.6 | 17.69 +Comm | 0.025287 | 0.074702 | 0.10592 | 11.9 | 2.95 +Output | 0.0016916 | 0.0080527 | 0.010178 | 4.1 | 0.32 +Modify | 0.23126 | 0.24065 | 0.25706 | 2.1 | 9.49 +Other | | 0.000566 | | | 0.02 + +Nlocal: 96.0000 ave 96 max 96 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 5118.00 ave 5118 max 5118 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Neighs: 79754.0 ave 79754 max 79754 min +Histogram: 4 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 319016 +Ave neighs/atom = 830.77083 +Neighbor list builds = 5 +Dangerous builds not checked +Total wall time: 0:00:02 diff --git a/examples/tracker/contact_history.dat b/examples/tracker/contact_history.dat new file mode 100644 index 0000000000..898aab4ef6 --- /dev/null +++ b/examples/tracker/contact_history.dat @@ -0,0 +1,8122 @@ +16 68 0 0.5 +17 37 0 0.5 +162 210 0 0.5 +174 163 0 0.5 +179 255 0 0.5 +96 161 0 0.505 +111 162 0 0.505 +156 231 0 0.505 +210 150 0 0.505 +226 246 0 0.505 +254 202 0 0.505 +31 82 0 0.51 +95 144 0 0.51 +116 80 0 0.51 +143 255 0 0.51 +153 165 0 0.51 +192 240 0 0.51 +227 247 0 0.51 +12 124 0 0.515 +18 39 0 0.515 +22 102 0 0.515 +34 55 0 0.515 +62 78 0 0.515 +128 188 0 0.515 +146 134 0 0.515 +50 14 0 0.52 +58 74 0 0.52 +69 134 0 0.52 +126 186 0 0.52 +143 242 0 0.52 +167 227 0 0.52 +213 37 0 0.52 +52 8 0 0.525 +69 149 0 0.525 +93 26 0 0.525 +154 144 0 0.525 +156 236 0 0.525 +180 228 0 0.525 +180 197 0 0.525 +256 1 0 0.525 +59 123 0 0.53 +84 160 0 0.53 +105 165 0 0.53 +154 151 0 0.53 +156 213 0 0.53 +158 99 0 0.53 +192 251 0 0.53 +217 21 0 0.53 +254 208 0 0.53 +31 84 0 0.535 +66 146 0 0.535 +77 129 0 0.535 +181 229 0 0.535 +203 54 0 0.535 +244 208 0 0.535 +99 174 0 0.54 +109 157 0 0.54 +187 236 0 0.54 +249 192 0 0.54 +6 54 0 0.545 +96 144 0 0.545 +109 169 0 0.545 +115 182 0 0.545 +131 206 0 0.545 +176 228 0 0.545 +203 14 0 0.545 +224 41 0 0.545 +228 256 0 0.545 +247 56 0 0.545 +18 86 0 0.55 +34 255 0 0.55 +45 90 0 0.55 +59 124 0 0.55 +111 164 0 0.55 +117 183 0.035 0.55 +193 221 0 0.55 +223 1 0 0.55 +242 206 0 0.55 +249 201 0 0.55 +256 14 0 0.55 +3 115 0 0.555 +92 165 0 0.555 +108 186 0 0.555 +128 144 0 0.555 +146 214 0 0.555 +166 246 0 0.555 +219 93 0.045 0.555 +15 68 0 0.56 +76 130 0.06 0.56 +105 123 0 0.56 +124 72 0 0.56 +137 128 0 0.56 +164 212 0 0.56 +194 207 0 0.56 +194 14 0 0.56 +244 63 0 0.56 +1 16 0 0.565 +20 100 0 0.565 +41 53 0 0.565 +76 154 0 0.565 +103 171 0 0.565 +119 246 0.045 0.565 +144 222 0 0.565 +167 155 0 0.565 +170 175 0 0.565 +241 36 0.065 0.565 +244 56 0 0.565 +28 109 0 0.57 +53 60 0 0.57 +55 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4.825 +150 233 0 4.825 +173 110 1.14 4.825 +181 168 0 4.825 +61 15 4.16 4.83 +106 102 0 4.83 +120 40 0.21 4.83 +134 213 0 4.83 +157 206 3.845 4.83 +174 224 2.955 4.83 +204 93 1.91 4.83 +218 22 3.44 4.83 +226 62 4.295 4.83 +245 195 3.615 4.83 +82 162 3.195 4.835 +88 108 3.99 4.835 +126 137 4.225 4.835 +127 181 3.905 4.835 +138 80 0 4.835 +169 165 0 4.835 +206 175 2.7 4.835 +219 93 1.01 4.835 +249 100 3.975 4.835 +7 28 1.4 4.84 +16 19 3.725 4.84 +88 172 3.16 4.84 +112 119 0.265 4.84 +166 169 0 4.84 +168 185 4.325 4.84 +233 239 2.875 4.84 +234 201 1.49 4.84 +238 248 4.145 4.84 +239 47 0 4.84 +29 70 3.145 4.845 +97 162 1.965 4.845 +101 107 3.825 4.845 +109 110 0 4.845 +155 217 0 4.845 +170 100 2.515 4.845 +171 207 3.77 4.845 +171 61 3.415 4.845 +178 213 4.315 4.845 +194 28 4.055 4.845 +222 235 0 4.845 +222 253 2.27 4.845 +223 81 1.79 4.845 +23 230 3.865 4.85 +60 39 3.4 4.85 +75 96 1.96 4.85 +146 172 2.87 4.85 +165 184 2.735 4.85 +211 41 2.6 4.85 +219 32 3.605 4.85 +254 30 3.8 4.85 +11 138 0.505 4.855 +25 91 3.995 4.855 +29 86 2.045 4.855 +73 91 0 4.855 +101 172 3.855 4.855 +238 62 0 4.855 +45 10 1.975 4.86 +69 183 3.925 4.86 +100 61 2.87 4.86 +108 117 0 4.86 +118 153 4.355 4.86 +126 80 0 4.86 +136 194 0 4.86 +151 194 4.31 4.86 +167 218 0 4.86 +168 133 4.03 4.86 +171 184 3.25 4.86 +171 230 4.22 4.86 +182 243 4.34 4.86 +201 118 3.5 4.86 +226 246 3.845 4.86 +31 154 3.25 4.865 +54 39 0.135 4.865 +88 104 0 4.865 +145 237 2.845 4.865 +183 246 0 4.865 +188 186 3.51 4.865 +215 197 0 4.865 +24 107 4.29 4.87 +36 84 3.67 4.87 +55 104 0 4.87 +57 39 0 4.87 +59 120 3.175 4.87 +147 200 3.11 4.87 +214 235 2.87 4.87 +218 235 0 4.87 +240 184 3.625 4.87 +241 143 3.885 4.87 +249 185 4.3 4.87 +8 21 0 4.875 +126 202 4.26 4.875 +132 194 0 4.875 +170 79 2.44 4.875 +176 13 3.04 4.875 +207 206 3.58 4.875 +209 17 0 4.875 +235 30 4.37 4.875 +23 45 4.205 4.88 +25 126 3.905 4.88 +30 44 4.215 4.88 +50 223 4.29 4.88 +77 192 4.285 4.88 +159 93 2.555 4.88 +173 224 0.2 4.88 +211 231 3.175 4.88 +230 21 3.405 4.88 +244 34 3.625 4.88 +17 85 2.995 4.885 +33 34 4.04 4.885 +34 162 3.765 4.885 +60 75 3.335 4.885 +82 98 0 4.885 +88 34 4.29 4.885 +94 99 0 4.885 +109 44 3.955 4.885 +136 179 0.585 4.885 +147 229 2.395 4.885 +168 243 4.37 4.885 +254 13 0 4.885 +4 212 1.175 4.89 +7 153 2.405 4.89 +48 228 2.195 4.89 +58 59 0 4.89 +74 86 2.53 4.89 +101 177 2.325 4.89 +140 217 0 4.89 +146 189 4.1 4.89 +167 171 4.38 4.89 +174 222 0.285 4.89 +191 62 3.695 4.89 +221 61 4.325 4.89 +222 93 4.12 4.89 +57 122 3.01 4.895 +94 97 0 4.895 +165 249 1.915 4.895 +207 13 0 4.895 +227 235 3.395 4.895 +5 76 3.39 4.9 +51 8 2.39 4.9 +92 155 3.15 4.9 +110 162 4.275 4.9 +167 227 1.835 4.9 +188 201 4.115 4.9 +206 196 0 4.9 +244 116 3.72 4.9 +140 206 2.975 4.905 +143 222 4.35 4.905 +222 206 2.605 4.905 +228 47 0 4.905 +229 235 3.88 4.905 +237 184 3.535 4.905 +246 5 0.57 4.905 +13 50 3.81 4.91 +13 56 4.33 4.91 +18 101 4.3 4.91 +21 27 2.605 4.91 +45 93 4.01 4.91 +63 84 2.84 4.91 +69 135 3.205 4.91 +129 13 4.155 4.91 +130 143 1.385 4.91 +130 179 3.88 4.91 +151 179 4.29 4.91 +156 140 0 4.91 +161 175 0 4.91 +194 208 4.365 4.91 +203 93 1.885 4.91 +204 23 3.775 4.91 +236 1 4.17 4.91 +239 42 4.235 4.91 +242 62 3.81 4.91 +46 47 0 4.915 +59 115 3.875 4.915 +98 238 3.16 4.915 +106 99 3.98 4.915 +112 249 4.105 4.915 +116 72 3.665 4.915 +132 151 4.15 4.915 +140 135 0 4.915 +171 205 3.58 4.915 +188 135 0 4.915 +208 16 0 4.915 +215 222 3.91 4.915 +25 153 3.815 4.92 +50 2 0 4.92 +57 201 0.2 4.92 +68 125 4.42 4.92 +140 201 0 4.92 +188 144 0 4.92 +206 45 4.405 4.92 +226 255 1.235 4.92 +227 248 4.38 4.92 +234 251 4.25 4.92 +6 121 4.4 4.925 +119 188 0 4.925 +144 159 2.29 4.925 +146 241 1.65 4.925 +192 67 1.645 4.925 +214 194 3.37 4.925 +217 194 1.425 4.925 +239 61 0 4.925 +239 27 3.74 4.925 +51 118 0 4.93 +69 241 3.635 4.93 +70 76 0 4.93 +88 99 0 4.93 +91 140 0 4.93 +94 161 4.405 4.93 +128 100 1.505 4.93 +194 220 3.73 4.93 +222 45 0 4.93 +253 60 3.27 4.93 +9 23 0 4.935 +14 6 2.565 4.935 +14 11 0 4.935 +43 60 3.405 4.935 +58 54 4.09 4.935 +130 148 1.54 4.935 +164 221 2.92 4.935 +170 127 0 4.935 +187 67 3.735 4.935 +206 212 3.485 4.935 +219 230 2 4.935 +15 93 0 4.94 +22 45 2.505 4.94 +30 99 2.495 4.94 +39 115 3.89 4.94 +67 148 3.19 4.94 +101 166 0 4.94 +103 104 0 4.94 +210 212 0 4.94 +215 23 0 4.94 +219 21 4.39 4.94 +223 2 0 4.94 +225 223 4.27 4.94 +235 29 0 4.94 +29 154 3.385 4.945 +54 166 1.9 4.945 +63 75 2.865 4.945 +69 245 3.995 4.945 +89 124 1.73 4.945 +132 2 4.37 4.945 +152 209 0 4.945 +162 67 4.245 4.945 +173 39 4.375 4.945 +201 14 2.23 4.945 +210 179 3.625 4.945 +232 255 1.52 4.945 +239 235 0 4.945 +29 107 4.33 4.95 +55 107 4.105 4.95 +59 123 0.755 4.95 +60 34 4.445 4.95 +113 162 0 4.95 +143 148 1.645 4.95 +150 249 3.065 4.95 +159 4 3.37 4.95 +211 219 4.385 4.95 +110 177 4.31 4.955 +119 186 4.445 4.955 +121 52 4.37 4.955 +126 91 2.36 4.955 +128 180 4.445 4.955 +163 248 4.365 4.955 +208 28 4.01 4.955 +219 154 4.44 4.955 +8 92 4.285 4.96 +46 125 2.485 4.96 +56 34 0 4.96 +67 144 3.715 4.96 +68 99 3.95 4.96 +98 241 2.59 4.96 +107 117 4.02 4.96 +115 137 2.06 4.96 +171 48 4.19 4.96 +208 90 3.91 4.96 +239 125 2.56 4.96 +243 246 0 4.96 +24 255 4.2 4.965 +40 112 3.32 4.965 +82 104 3 4.965 +96 187 3.665 4.965 +108 184 3.36 4.965 +128 170 0 4.965 +149 132 0.915 4.965 +164 241 4.225 4.965 +199 59 0.76 4.965 +217 200 4.075 4.965 +40 249 4.04 4.97 +140 204 0 4.97 +164 240 3.57 4.97 +171 252 2.74 4.97 +215 171 4.43 4.97 +232 35 4.04 4.97 +234 247 0 4.97 +237 26 4.425 4.97 +254 256 0 4.97 +25 70 0 4.975 +56 209 4.355 4.975 +83 132 1.02 4.975 +129 255 1.71 4.975 +132 152 0 4.975 +132 216 4.25 4.975 +140 179 3.14 4.975 +174 180 2.195 4.975 +205 1 3.865 4.975 +216 33 4.425 4.975 +226 205 3.99 4.975 +244 120 3.64 4.975 +62 1 4.08 4.98 +128 96 4.35 4.98 +143 147 2.82 4.98 +187 184 2.48 4.98 +199 25 2.225 4.98 +21 55 3.735 4.985 +59 119 0.655 4.985 +71 151 1.04 4.985 +123 135 3.86 4.985 +147 211 0 4.985 +163 227 4.325 4.985 +204 45 4.395 4.985 +209 22 4.435 4.985 +212 81 1.115 4.985 +213 195 4.455 4.985 +215 221 3.62 4.985 +7 121 1.435 4.99 +10 124 3.72 4.99 +31 27 0 4.99 +78 96 4.14 4.99 +87 146 4.045 4.99 +101 115 3.9 4.99 +174 176 0 4.99 +183 139 0 4.99 +192 252 4.145 4.99 +194 70 3.91 4.99 +209 194 3.675 4.99 +209 70 4.435 4.99 +210 220 4.37 4.99 +239 253 0 4.99 +23 208 4.21 4.995 +30 255 3.88 4.995 +31 28 2.215 4.995 +42 39 2.19 4.995 +65 134 4.395 4.995 +104 238 3.9 4.995 +138 188 3.86 4.995 +174 188 0.71 4.995 +203 16 4.45 4.995 +65 70 4.49 5 +80 161 4.445 5 +75 117 4.385 5 +190 162 3.75 5 +202 224 0 5 +164 180 0 5 +234 58 2.415 5 +196 51 4.145 5 +9 221 3.92 5 +221 45 0 5 diff --git a/examples/tracker/in.track b/examples/tracker/in.track new file mode 100644 index 0000000000..01da9933be --- /dev/null +++ b/examples/tracker/in.track @@ -0,0 +1,34 @@ +# 3d Lennard-Jones melt with tracking + +units lj +atom_style atomic + +lattice fcc 0.8442 +region box block 0 4 0 4 0 4 +create_box 2 box +create_atoms 2 box +mass 1 1.0 +mass 2 1.0 +velocity all create 2.0 87287 loop geom + +pair_style hybrid/overlay lj/cut 2.5 tracker +pair_coeff * * lj/cut 1.0 1.0 2.5 +pair_coeff * * tracker 2.5 + +neighbor 0.3 bin +neigh_modify every 20 delay 0 check no + +fix 1 all nve +fix 2 all pair/tracker 1000 id1 id2 time/created time/broken time/total time/min 0.5 +fix 3 all ave/histo 1000 1 1000 0 6 30 f_2[5] mode vector kind local file lifetime_hist.dat + +dump 1 all local 1000 contact_history.dat f_2[1] f_2[2] f_2[3] f_2[4] +dump_modify 1 header no + +# compute 1 all property/local patom1 patom2 +# dump 2 all local 1 pairs.dat c_1[1] c_1[2] + +# dump 3 all atom 1 atoms.dat + +thermo 50 +run 1000 #0 diff --git a/examples/tracker/lifetime_hist.dat b/examples/tracker/lifetime_hist.dat new file mode 100644 index 0000000000..002e269896 --- /dev/null +++ b/examples/tracker/lifetime_hist.dat @@ -0,0 +1,65 @@ +# Histogrammed data for fix 3 +# TimeStep Number-of-bins Total-counts Missing-counts Min-value Max-value +# Bin Coord Count Count/Total +0 30 0 0 1e+20 -1e+20 +1 0.1 0 0 +2 0.3 0 0 +3 0.5 0 0 +4 0.7 0 0 +5 0.9 0 0 +6 1.1 0 0 +7 1.3 0 0 +8 1.5 0 0 +9 1.7 0 0 +10 1.9 0 0 +11 2.1 0 0 +12 2.3 0 0 +13 2.5 0 0 +14 2.7 0 0 +15 2.9 0 0 +16 3.1 0 0 +17 3.3 0 0 +18 3.5 0 0 +19 3.7 0 0 +20 3.9 0 0 +21 4.1 0 0 +22 4.3 0 0 +23 4.5 0 0 +24 4.7 0 0 +25 4.9 0 0 +26 5.1 0 0 +27 5.3 0 0 +28 5.5 0 0 +29 5.7 0 0 +30 5.9 0 0 +1000 30 8122 0 0.5 5 +1 0.1 0 0 +2 0.3 0 0 +3 0.5 910 0.112041 +4 0.7 1253 0.154272 +5 0.9 953 0.117336 +6 1.1 747 0.0919724 +7 1.3 559 0.0688254 +8 1.5 501 0.0616843 +9 1.7 421 0.0518345 +10 1.9 356 0.0438316 +11 2.1 300 0.0369367 +12 2.3 281 0.0345974 +13 2.5 242 0.0297956 +14 2.7 226 0.0278257 +15 2.9 175 0.0215464 +16 3.1 168 0.0206846 +17 3.3 162 0.0199458 +18 3.5 129 0.0158828 +19 3.7 151 0.0185915 +20 3.9 137 0.0168678 +21 4.1 98 0.012066 +22 4.3 104 0.0128047 +23 4.5 83 0.0102192 +24 4.7 77 0.00948042 +25 4.9 86 0.0105885 +26 5.1 3 0.000369367 +27 5.3 0 0 +28 5.5 0 0 +29 5.7 0 0 +30 5.9 0 0 diff --git a/examples/tracker/log.8Apr21.tracker.g++.1 b/examples/tracker/log.8Apr21.tracker.g++.1 new file mode 100644 index 0000000000..e654558061 --- /dev/null +++ b/examples/tracker/log.8Apr21.tracker.g++.1 @@ -0,0 +1,107 @@ +LAMMPS (8 Apr 2021) +# 3d Lennard-Jones melt with tracking + +units lj +atom_style atomic + +lattice fcc 0.8442 +Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962 +region box block 0 4 0 4 0 4 +create_box 2 box +Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (6.7183848 6.7183848 6.7183848) + 1 by 1 by 1 MPI processor grid +create_atoms 2 box +Created 256 atoms + create_atoms CPU = 0.001 seconds +mass 1 1.0 +mass 2 1.0 +velocity all create 2.0 87287 loop geom + +pair_style hybrid/overlay lj/cut 2.5 tracker +pair_coeff * * lj/cut 1.0 1.0 2.5 +pair_coeff * * tracker 2.5 + +neighbor 0.3 bin +neigh_modify every 20 delay 0 check no + +fix 1 all nve +fix 2 all pair/tracker 1000 id1 id2 time/created time/broken time/total time/min 0.5 +fix 3 all ave/histo 1000 1 1000 0 6 30 f_2[5] mode vector kind local file lifetime_hist.dat + +dump 1 all local 1000 contact_history.dat f_2[1] f_2[2] f_2[3] f_2[4] +dump_modify 1 header no + +# compute 1 all property/local patom1 patom2 +# dump 2 all local 1 pairs.dat c_1[1] c_1[2] + +# dump 3 all atom 1 atoms.dat + +thermo 50 +run 1000 #0 +Neighbor list info ... + update every 20 steps, delay 0 steps, check no + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2.8 + ghost atom cutoff = 2.8 + binsize = 1.4, bins = 5 5 5 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard + (2) pair tracker, perpetual + attributes: half, newton on, history + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 10.46 | 10.46 | 10.46 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 2 -6.7733681 0 -3.7850868 -4.5535126 + 50 1.0540428 -5.3670859 0 -3.7921977 2.3386375 + 100 1.0402713 -5.3493439 0 -3.7950323 2.4553748 + 150 1.0570745 -5.3738961 0 -3.7944781 2.3767396 + 200 1.0431846 -5.3518647 0 -3.7932002 2.5010135 + 250 1.070121 -5.3902744 0 -3.791363 2.4908658 + 300 1.0667723 -5.3866302 0 -3.7927224 2.3589344 + 350 1.000601 -5.2859643 0 -3.7909257 2.9065274 + 400 0.99256113 -5.2738812 0 -3.7908553 2.8595867 + 450 1.0482542 -5.357452 0 -3.7912128 2.4707397 + 500 1.0196176 -5.3123538 0 -3.7889017 2.7230338 + 550 0.98274535 -5.2586303 0 -3.7902706 2.9156947 + 600 1.0683914 -5.3863229 0 -3.789996 2.3002719 + 650 1.0130779 -5.303917 0 -3.7902362 2.8726423 + 700 1.0583333 -5.3737358 0 -3.792437 2.5770307 + 750 0.98274506 -5.2612464 0 -3.792887 2.9447027 + 800 1.0294191 -5.332001 0 -3.7939042 2.5293193 + 850 0.99240027 -5.2735754 0 -3.7907899 2.7672711 + 900 1.0293488 -5.3306241 0 -3.7926323 2.6054041 + 950 0.97137182 -5.2424403 0 -3.7910742 3.129989 + 1000 1.0009431 -5.2864286 0 -3.7908788 2.7536598 +Loop time of 0.310363 on 1 procs for 1000 steps with 256 atoms + +Performance: 1391918.252 tau/day, 3222.033 timesteps/s +100.7% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.22132 | 0.22132 | 0.22132 | 0.0 | 71.31 +Neigh | 0.03458 | 0.03458 | 0.03458 | 0.0 | 11.14 +Comm | 0.0087938 | 0.0087938 | 0.0087938 | 0.0 | 2.83 +Output | 0.014075 | 0.014075 | 0.014075 | 0.0 | 4.54 +Modify | 0.02818 | 0.02818 | 0.02818 | 0.0 | 9.08 +Other | | 0.003411 | | | 1.10 + +Nlocal: 256.000 ave 256 max 256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1327.00 ave 1327 max 1327 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 9612.00 ave 9612 max 9612 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 9612 +Ave neighs/atom = 37.546875 +Neighbor list builds = 50 +Dangerous builds not checked +Total wall time: 0:00:00 diff --git a/potentials/SiGeH.sw.quip b/potentials/SiGeH.sw.quip new file mode 100644 index 0000000000..d6cd5c7688 --- /dev/null +++ b/potentials/SiGeH.sw.quip @@ -0,0 +1,47 @@ + + + UNITS: metal DATE: 2015-02-24 CITATION: Stillinger and Weber, Phys. Rev. B 31 p 5262 (1984), extended for other elements. Ge and Si-Ge from Ethier and Lewis '92 + + + + + + + + + + + + + + + + + + + + + + + + + + + + diff --git a/python/lammps/pylammps.py b/python/lammps/pylammps.py index f9bdd1720a..a89791a02e 100644 --- a/python/lammps/pylammps.py +++ b/python/lammps/pylammps.py @@ -240,7 +240,8 @@ class Atom2D(Atom): @property def position(self): - """ + """Access to coordinates of an atom + :getter: Return position of atom :setter: Set position of atom :type: tuple (float, float) @@ -255,7 +256,7 @@ class Atom2D(Atom): @property def velocity(self): - """ + """Access to velocity of an atom :getter: Return velocity of atom :setter: Set velocity of atom :type: tuple (float, float) @@ -270,8 +271,7 @@ class Atom2D(Atom): @property def force(self): - """ - Return the total force acting on the atom + """Access to force of an atom :type: tuple (float, float) """ diff --git a/src/.gitignore b/src/.gitignore index 53d4f63276..42e1548c43 100644 --- a/src/.gitignore +++ b/src/.gitignore @@ -722,6 +722,8 @@ /fix_orient_eco.h /fix_orient_fcc.cpp /fix_orient_fcc.h +/fix_pair_tracker.cpp +/fix_pair_tracker.h /fix_peri_neigh.cpp /fix_peri_neigh.h /fix_phonon.cpp @@ -1171,6 +1173,8 @@ /pair_tip4p_long.h /pair_tip4p_long_soft.cpp /pair_tip4p_long_soft.h +/pair_tracker.h +/pair_tracker.cpp /pair_tri_lj.cpp /pair_tri_lj.h /pair_yukawa_colloid.cpp @@ -1220,49 +1224,27 @@ /reader_molfile.cpp /reader_molfile.h /reaxc_allocate.cpp -/reaxc_allocate.h /reaxc_basic_comm.cpp -/reaxc_basic_comm.h /reaxc_bond_orders.cpp -/reaxc_bond_orders.h /reaxc_bonds.cpp -/reaxc_bonds.h /reaxc_control.cpp -/reaxc_control.h -/reaxc_defs.h /reaxc_ffield.cpp -/reaxc_ffield.h /reaxc_forces.cpp -/reaxc_forces.h /reaxc_hydrogen_bonds.cpp -/reaxc_hydrogen_bonds.h /reaxc_init_md.cpp -/reaxc_init_md.h -/reaxc_io_tools.cpp -/reaxc_io_tools.h /reaxc_list.cpp -/reaxc_list.h /reaxc_lookup.cpp -/reaxc_lookup.h /reaxc_multi_body.cpp -/reaxc_multi_body.h /reaxc_nonbonded.cpp -/reaxc_nonbonded.h /reaxc_reset_tools.cpp -/reaxc_reset_tools.h -/reaxc_system_props.cpp -/reaxc_system_props.h /reaxc_tool_box.cpp -/reaxc_tool_box.h /reaxc_torsion_angles.cpp -/reaxc_torsion_angles.h -/reaxc_traj.cpp -/reaxc_traj.h -/reaxc_types.h /reaxc_valence_angles.cpp -/reaxc_valence_angles.h -/reaxc_vector.cpp -/reaxc_vector.h +/reaxff_api.h +/reaxff_defs.h +/reaxff_inline.h +/reaxff_omp.h +/reaxff_types.h /remap.cpp /remap.h /remap_wrap.cpp diff --git a/src/BOCS/fix_bocs.cpp b/src/BOCS/fix_bocs.cpp index d372d607e8..89ff3d8e4e 100644 --- a/src/BOCS/fix_bocs.cpp +++ b/src/BOCS/fix_bocs.cpp @@ -1100,7 +1100,12 @@ void FixBocs::initial_integrate_respa(int /*vflag*/, int ilevel, int /*iloop*/) nve_x(); if (pstat_flag) remap(); } +} +/* ---------------------------------------------------------------------- */ + +void FixBocs::pre_force_respa(int /*vflag*/, int ilevel, int /*iloop*/) +{ // if barostat, redo KSpace coeffs at outermost level, // since volume has changed diff --git a/src/BOCS/fix_bocs.h b/src/BOCS/fix_bocs.h index 4edf670fa5..69b32d4cd0 100644 --- a/src/BOCS/fix_bocs.h +++ b/src/BOCS/fix_bocs.h @@ -37,6 +37,7 @@ class FixBocs : public Fix { virtual void initial_integrate(int); virtual void final_integrate(); void initial_integrate_respa(int, int, int); + void pre_force_respa(int, int, int); void final_integrate_respa(int, int); virtual void pre_exchange(); double compute_scalar(); diff --git a/src/CG-DNA/atom_vec_oxdna.cpp b/src/CG-DNA/atom_vec_oxdna.cpp index 65787a0d98..7ce2189a64 100644 --- a/src/CG-DNA/atom_vec_oxdna.cpp +++ b/src/CG-DNA/atom_vec_oxdna.cpp @@ -15,6 +15,8 @@ #include "atom.h" #include "comm.h" +#include "error.h" +#include "force.h" using namespace LAMMPS_NS; @@ -46,6 +48,8 @@ AtomVecOxdna::AtomVecOxdna(LAMMPS *lmp) : AtomVec(lmp) fields_data_vel = (char *) "id v"; setup_fields(); + + if(!force->newton_bond) error->warning(FLERR,"Write_data command requires newton on to preserve 3'->5' bond polarity"); } /* ---------------------------------------------------------------------- */ diff --git a/src/CG-DNA/pair_oxdna2_excv.h b/src/CG-DNA/pair_oxdna2_excv.h index bc016534f0..0fc51406ad 100644 --- a/src/CG-DNA/pair_oxdna2_excv.h +++ b/src/CG-DNA/pair_oxdna2_excv.h @@ -28,7 +28,6 @@ class PairOxdna2Excv : public PairOxdnaExcv { public: PairOxdna2Excv(class LAMMPS *lmp) : PairOxdnaExcv(lmp) {} virtual ~PairOxdna2Excv() {} - virtual void compute_interaction_sites(double *, double *, double *, double *, double *); }; diff --git a/src/CG-DNA/pair_oxrna2_dh.h b/src/CG-DNA/pair_oxrna2_dh.h index 016eb5378b..3008b4cc8c 100644 --- a/src/CG-DNA/pair_oxrna2_dh.h +++ b/src/CG-DNA/pair_oxrna2_dh.h @@ -26,7 +26,7 @@ namespace LAMMPS_NS { class PairOxrna2Dh : public PairOxdna2Dh { public: - PairOxrna2Dh(class LAMMPS *) : PairOxdna2Dh(lmp) {} + PairOxrna2Dh(class LAMMPS *lmp) : PairOxdna2Dh(lmp) {} virtual ~PairOxrna2Dh() {} virtual void compute_interaction_sites(double *, double *, double *, double *); }; diff --git a/src/CG-DNA/pair_oxrna2_excv.h b/src/CG-DNA/pair_oxrna2_excv.h index 8e671f0b7a..4f404ef103 100644 --- a/src/CG-DNA/pair_oxrna2_excv.h +++ b/src/CG-DNA/pair_oxrna2_excv.h @@ -26,7 +26,7 @@ namespace LAMMPS_NS { class PairOxrna2Excv : public PairOxdnaExcv { public: - PairOxrna2Excv(class LAMMPS *) : PairOxdnaExcv(lmp) {} + PairOxrna2Excv(class LAMMPS *lmp) : PairOxdnaExcv(lmp) {} virtual ~PairOxrna2Excv() {} virtual void compute_interaction_sites(double *, double *, double *, double *, double *); }; diff --git a/src/DRUDE/fix_tgnh_drude.cpp b/src/DRUDE/fix_tgnh_drude.cpp index 9f9bcada78..475a81e843 100644 --- a/src/DRUDE/fix_tgnh_drude.cpp +++ b/src/DRUDE/fix_tgnh_drude.cpp @@ -589,6 +589,7 @@ int FixTGNHDrude::setmask() mask |= INITIAL_INTEGRATE; mask |= FINAL_INTEGRATE; mask |= INITIAL_INTEGRATE_RESPA; + mask |= PRE_FORCE_RESPA; mask |= FINAL_INTEGRATE_RESPA; if (pre_exchange_flag) mask |= PRE_EXCHANGE; return mask; @@ -1023,7 +1024,12 @@ void FixTGNHDrude::initial_integrate_respa(int /*vflag*/, int ilevel, int /*iloo nve_x(); if (pstat_flag) remap(); } +} +/* ---------------------------------------------------------------------- */ + +void FixTGNHDrude::pre_force_respa(int /*vflag*/, int ilevel, int /*iloop*/) +{ // if barostat, redo KSpace coeffs at outermost level, // since volume has changed diff --git a/src/DRUDE/fix_tgnh_drude.h b/src/DRUDE/fix_tgnh_drude.h index 3549317655..617a99f856 100644 --- a/src/DRUDE/fix_tgnh_drude.h +++ b/src/DRUDE/fix_tgnh_drude.h @@ -28,6 +28,7 @@ class FixTGNHDrude : public Fix { virtual void setup(int); virtual void initial_integrate(int); virtual void final_integrate(); + void pre_force_respa(int, int, int); void initial_integrate_respa(int, int, int); void final_integrate_respa(int, int); virtual void pre_exchange(); diff --git a/src/FEP/pair_morse_soft.cpp b/src/FEP/pair_morse_soft.cpp index 2e228ef2ca..db7c4eca6c 100644 --- a/src/FEP/pair_morse_soft.cpp +++ b/src/FEP/pair_morse_soft.cpp @@ -1,4 +1,3 @@ -// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories @@ -14,8 +13,6 @@ #include "pair_morse_soft.h" -#include -#include #include "atom.h" #include "comm.h" #include "force.h" @@ -24,6 +21,8 @@ #include "math_special.h" #include "error.h" +#include +#include using namespace LAMMPS_NS; using namespace MathSpecial; @@ -165,7 +164,6 @@ void PairMorseSoft::allocate() PairMorse::allocate(); int n = atom->ntypes; memory->create(lambda,n+1,n+1,"pair:lambda"); - } /* ---------------------------------------------------------------------- @@ -344,6 +342,7 @@ void PairMorseSoft::write_restart_settings(FILE *fp) fwrite(&shift_range,sizeof(double),1,fp); fwrite(&cut_global,sizeof(double),1,fp); fwrite(&offset_flag,sizeof(int),1,fp); + fwrite(&mix_flag,sizeof(int),1,fp); } /* ---------------------------------------------------------------------- @@ -358,11 +357,13 @@ void PairMorseSoft::read_restart_settings(FILE *fp) utils::sfread(FLERR,&shift_range,sizeof(double),1,fp,nullptr,error); utils::sfread(FLERR,&cut_global,sizeof(double),1,fp,nullptr,error); utils::sfread(FLERR,&offset_flag,sizeof(int),1,fp,nullptr,error); + utils::sfread(FLERR,&mix_flag,sizeof(int),1,fp,nullptr,error); } MPI_Bcast(&nlambda,1,MPI_DOUBLE,0,world); MPI_Bcast(&shift_range,1,MPI_DOUBLE,0,world); MPI_Bcast(&cut_global,1,MPI_DOUBLE,0,world); MPI_Bcast(&offset_flag,1,MPI_INT,0,world); + MPI_Bcast(&mix_flag,1,MPI_INT,0,world); } @@ -385,8 +386,8 @@ void PairMorseSoft::write_data_all(FILE *fp) { for (int i = 1; i <= atom->ntypes; i++) for (int j = i; j <= atom->ntypes; j++) - fprintf(fp,"%d %g %g %g %g\n",i,d0[i][j],alpha[i][j],r0[i][j], - lambda[i][j]); + fprintf(fp,"%d %d %g %g %g %g %g\n",i,j,d0[i][j],alpha[i][j],r0[i][j], + lambda[i][j],cut[i][j]); } /* ---------------------------------------------------------------------- */ diff --git a/src/FEP/pair_morse_soft.h b/src/FEP/pair_morse_soft.h index e15658bfc0..f6ec254a44 100644 --- a/src/FEP/pair_morse_soft.h +++ b/src/FEP/pair_morse_soft.h @@ -29,7 +29,8 @@ namespace LAMMPS_NS { class PairMorseSoft : public PairMorse { public: - PairMorseSoft(class LAMMPS *lmp) : PairMorse(lmp), lambda(nullptr){}; + PairMorseSoft(class LAMMPS *lmp) : + PairMorse(lmp), lambda(nullptr), nlambda(0), shift_range(1.0){}; virtual ~PairMorseSoft(); virtual void compute(int, int); @@ -41,10 +42,10 @@ class PairMorseSoft : public PairMorse { virtual void write_restart_settings(FILE *); virtual void read_restart_settings(FILE *); - void write_data(FILE *); - void write_data_all(FILE *); + virtual void write_data(FILE *); + virtual void write_data_all(FILE *); virtual double single(int, int, int, int, double, double, double, double &); - void *extract(const char *, int &); + virtual void *extract(const char *, int &); protected: double **lambda; @@ -52,7 +53,7 @@ class PairMorseSoft : public PairMorse { int nlambda; double shift_range; - void allocate(); + virtual void allocate(); }; } // namespace LAMMPS_NS diff --git a/src/GRANULAR/compute_fabric.cpp b/src/GRANULAR/compute_fabric.cpp index 61d3b632a5..a09327e2d5 100644 --- a/src/GRANULAR/compute_fabric.cpp +++ b/src/GRANULAR/compute_fabric.cpp @@ -194,7 +194,7 @@ void ComputeFabric::compute_vector() int i, j, ii, jj, inum, jnum, itype, jtype; tagint itag, jtag; double xtmp, ytmp, ztmp, delx, dely, delz; - double r, rinv, rsq, radsum, eng, fpair; + double r, rinv, rsq, radsum, fpair; double nx, ny, nz; double ncinv, denom, fn, ft, prefactor; @@ -374,7 +374,7 @@ void ComputeFabric::compute_vector() if (rsq >= radsum * radsum) continue; } - if (fn_flag || ft_flag) eng = pair->single(i, j, itype, jtype, rsq, 1.0, 1.0, fpair); + if (fn_flag || ft_flag) pair->single(i, j, itype, jtype, rsq, 1.0, 1.0, fpair); r = sqrt(rsq); rinv = 1.0 / r; diff --git a/src/GRANULAR/fix_wall_gran.cpp b/src/GRANULAR/fix_wall_gran.cpp index 52311f64a7..a604782993 100644 --- a/src/GRANULAR/fix_wall_gran.cpp +++ b/src/GRANULAR/fix_wall_gran.cpp @@ -1193,7 +1193,7 @@ void FixWallGran::granular(double rsq, double dx, double dy, double dz, knfac = E; //Hooke a = sqrt(dR); Fne = knfac*delta; - if (normal_model != HOOKE) { + if (normal_model != NORMAL_HOOKE) { Fne *= a; knfac *= a; } diff --git a/src/INTEL/intel_intrinsics.h b/src/INTEL/intel_intrinsics.h index a17cc2859a..7cb20b391c 100644 --- a/src/INTEL/intel_intrinsics.h +++ b/src/INTEL/intel_intrinsics.h @@ -85,7 +85,11 @@ struct vector_ops {}; // Intrinsic routines for IMCI and AVX-512 #if defined(__MIC__) || defined(__AVX512F__) // Integer vector class +#ifdef __INTEL_LLVM_COMPILER +#pragma pack(push,16) +#else #pragma pack(push,64) +#endif struct ivec32x16 { __m512i vec; ivec32x16() {} @@ -113,7 +117,7 @@ struct vector_ops { typedef double fscal; typedef F64vec8 fvec; typedef ivec32x16 ivec; - typedef __mmask bvec; + typedef __mmask16 bvec; typedef double farr[8] __attribute__((aligned(64))); typedef int iarr[16] __attribute__((aligned(64))); static fvec recip(const fvec &a) { return _mm512_recip_pd(a); } @@ -250,7 +254,7 @@ struct vector_ops { typedef float fscal; typedef F32vec16 fvec; typedef ivec32x16 ivec; - typedef __mmask bvec; + typedef __mmask16 bvec; typedef float farr[16] __attribute__((aligned(64))); typedef int iarr[16] __attribute__((aligned(64))); static const bvec full_mask = 0xFFFF; @@ -380,16 +384,18 @@ struct vector_ops { *r3 = gather<4>(*r3, mask, idxs, reinterpret_cast(base) + 12); } // Additional routines needed for the implementation of mixed precision - static fvec cvtdown(const vector_ops::fvec &lo, const vector_ops::fvec &hi) { + static fvec cvtdown(const vector_ops::fvec &lo, + const vector_ops::fvec &hi) { __m512 t1 = _mm512_cvtpd_pslo(lo); __m512 t2 = _mm512_cvtpd_pslo(hi); - return _mm512_mask_permute4f128_ps(t1, 0xFF00, t2, _MM_PERM_BADC); + return _mm512_mask_shuffle_f32x4(_mm512_undefined_ps(), 0xFF00, t2, t2, + 0x4E); } static vector_ops::fvec cvtup_lo(const fvec &a) { return _mm512_cvtpslo_pd(a); } static vector_ops::fvec cvtup_hi(const fvec &a) { - return _mm512_cvtpslo_pd(_mm512_permute4f128_ps(a, _MM_PERM_BADC)); // permute DCBA -> BADC + return _mm512_cvtpslo_pd(_mm512_shuffle_f32x4(a, a, 0x4E)); } static void mask_cvtup(const bvec &a, vector_ops::bvec *blo, vector_ops::bvec *bhi) { *blo = a & 0xFF; @@ -1692,7 +1698,7 @@ struct vector_ops { typedef flt_t fscal; typedef flt_t fvec; typedef int ivec; - typedef bool bvec; + typedef int bvec; typedef flt_t farr[1]; typedef int iarr[1]; static fvec recip(const fvec &a) { diff --git a/src/INTEL/intel_intrinsics_airebo.h b/src/INTEL/intel_intrinsics_airebo.h index f49abbaf3d..ac58ca2438 100644 --- a/src/INTEL/intel_intrinsics_airebo.h +++ b/src/INTEL/intel_intrinsics_airebo.h @@ -651,12 +651,12 @@ class avec16pd { return a >> 8; } VEC_INLINE static __m512i get_ivec_hi(__m512i a) { - return _mm512_permute4f128_epi32(a, _MM_PERM_BADC); + return _mm512_shuffle_i32x4(a, a, 0x4E); } public: VEC_INLINE avec16pd(const FVEC_NAME &a) { lo_ = _mm512_cvtpslo_pd(a.val_); - hi_ = _mm512_cvtpslo_pd(_mm512_permute4f128_ps(a.val_, _MM_PERM_BADC)); + hi_ = _mm512_cvtpslo_pd(_mm512_shuffle_f32x4(a.val_, a.val_, 0x4E)); } VEC_INLINE static avec16pd undefined() { return avec16pd(_mm512_undefined_pd(), _mm512_undefined_pd()); diff --git a/src/INTEL/intel_preprocess.h b/src/INTEL/intel_preprocess.h index 6f9b37a700..0bec9935db 100644 --- a/src/INTEL/intel_preprocess.h +++ b/src/INTEL/intel_preprocess.h @@ -16,6 +16,11 @@ Contributing author: W. Michael Brown (Intel) ------------------------------------------------------------------------- */ +#ifdef __INTEL_LLVM_COMPILER +#define __INTEL_COMPILER __INTEL_LLVM_COMPILER +#define __INTEL_COMPILER_BUILD_DATE __INTEL_LLVM_COMPILER +#endif + #ifdef __INTEL_COMPILER #define LMP_SIMD_COMPILER #if (__INTEL_COMPILER_BUILD_DATE > 20160720) diff --git a/src/INTEL/pair_airebo_intel.cpp b/src/INTEL/pair_airebo_intel.cpp index 94874153aa..5ea0d3168b 100644 --- a/src/INTEL/pair_airebo_intel.cpp +++ b/src/INTEL/pair_airebo_intel.cpp @@ -2332,7 +2332,7 @@ static void aut_rebo_neigh(KernelArgsAIREBOT * ka) { int n_skin = 0; int lowest_idx; - #pragma unroll(4) + //#pragma unroll(4) for (lowest_idx = 0; lowest_idx < jnum; lowest_idx += fvec::VL) { bvec j_mask = bvec::full(); if (lowest_idx + fvec::VL > jnum) j_mask = bvec::only(jnum - lowest_idx); diff --git a/src/INTEL/pair_dpd_intel.cpp b/src/INTEL/pair_dpd_intel.cpp index 089396afa3..e7514a1f95 100644 --- a/src/INTEL/pair_dpd_intel.cpp +++ b/src/INTEL/pair_dpd_intel.cpp @@ -289,7 +289,7 @@ void PairDPDIntel::eval(const int offload, const int vflag, } #if defined(LMP_SIMD_COMPILER) - #pragma vector aligned nog2s + #pragma vector aligned #pragma simd reduction(+:fxtmp, fytmp, fztmp, fwtmp, sevdwl, \ sv0, sv1, sv2, sv3, sv4, sv5) #endif diff --git a/src/INTEL/pair_eam_intel.cpp b/src/INTEL/pair_eam_intel.cpp index a86040b6b3..dcff8957fd 100644 --- a/src/INTEL/pair_eam_intel.cpp +++ b/src/INTEL/pair_eam_intel.cpp @@ -308,7 +308,7 @@ void PairEAMIntel::eval(const int offload, const int vflag, acc_t rhoi = (acc_t)0.0; int ej = 0; #if defined(LMP_SIMD_COMPILER) - #pragma vector aligned nog2s + #pragma vector aligned #pragma ivdep #endif for (int jj = 0; jj < jnum; jj++) { @@ -327,7 +327,7 @@ void PairEAMIntel::eval(const int offload, const int vflag, } #if defined(LMP_SIMD_COMPILER) - #pragma vector aligned nog2s + #pragma vector aligned #pragma simd reduction(+:rhoi) #endif for (int jj = 0; jj < ej; jj++) { @@ -414,7 +414,7 @@ void PairEAMIntel::eval(const int offload, const int vflag, if (EFLAG) tevdwl = (acc_t)0.0; #if defined(LMP_SIMD_COMPILER) - #pragma vector aligned nog2s + #pragma vector aligned #pragma simd reduction(+:tevdwl) #endif for (int ii = iifrom; ii < iito; ++ii) { @@ -488,7 +488,7 @@ void PairEAMIntel::eval(const int offload, const int vflag, int ej = 0; #if defined(LMP_SIMD_COMPILER) - #pragma vector aligned nog2s + #pragma vector aligned #pragma ivdep #endif for (int jj = 0; jj < jnum; jj++) { @@ -510,7 +510,7 @@ void PairEAMIntel::eval(const int offload, const int vflag, } #if defined(LMP_SIMD_COMPILER) - #pragma vector aligned nog2s + #pragma vector aligned #pragma simd reduction(+:fxtmp, fytmp, fztmp, fwtmp, sevdwl, \ sv0, sv1, sv2, sv3, sv4, sv5) #endif diff --git a/src/INTEL/pair_lj_cut_intel.cpp b/src/INTEL/pair_lj_cut_intel.cpp index eb60e0442f..84bc664e18 100644 --- a/src/INTEL/pair_lj_cut_intel.cpp +++ b/src/INTEL/pair_lj_cut_intel.cpp @@ -241,7 +241,7 @@ void PairLJCutIntel::eval(const int offload, const int vflag, if (vflag == VIRIAL_PAIR) sv0 = sv1 = sv2 = sv3 = sv4 = sv5 = (acc_t)0; #if defined(LMP_SIMD_COMPILER) - #pragma vector aligned nog2s + #pragma vector aligned #pragma simd reduction(+:fxtmp, fytmp, fztmp, fwtmp, sevdwl, \ sv0, sv1, sv2, sv3, sv4, sv5) #endif diff --git a/src/INTEL/pair_tersoff_intel.cpp b/src/INTEL/pair_tersoff_intel.cpp index 248c3420e6..d4b8f7d499 100644 --- a/src/INTEL/pair_tersoff_intel.cpp +++ b/src/INTEL/pair_tersoff_intel.cpp @@ -349,11 +349,11 @@ void PairTersoffIntel::eval(const int offload, const int vflag, lmp_intel::vector_traits::support_integer_and_gather_ops; bool use_scalar = VL < 4; if (use_scalar) { - IntelKernelTersoff::kernel(ARGS); + IntelKernelTersoff::template kernel(ARGS); } else if (pack_i) { - IntelKernelTersoff::kernel(ARGS); + IntelKernelTersoff::template kernel(ARGS); } else { - IntelKernelTersoff::kernel(ARGS); + IntelKernelTersoff::template kernel(ARGS); } if (EFLAG) oevdwl += sevdwl; } @@ -673,7 +673,8 @@ void IntelKernelTersoff::kernel_step( fvec vrijsq = vdx_ij * vdx_ij + vdy_ij * vdy_ij + vdz_ij * vdz_ij; fvec vrij = sqrt(vrijsq); ivec vis_orig = v::int_load_vl(is); - ivec vnumneigh_i = v::int_gather<4>(v_i0, vmask, vis_orig, numneigh); + ivec vnumneigh_i = v::template int_gather<4>(v_i0, vmask, vis_orig, + numneigh); ivec vc_idx_ij = v::int_mullo(v_i4floats, vw_j + v::int_mullo(v_i_ntypes, vw_i)); fvec vzeta = v::zero(); @@ -700,14 +701,16 @@ void IntelKernelTersoff::kernel_step( while (! v::mask_testz(vactive_mask) && cache_idx < N_CACHE) { bvec vnew_mask = vactive_mask & ~ veff_old_mask; vks = v::int_mullo(v_i4floats, v_i_NEIGHMASK & - v::int_gather<4>(vks, vactive_mask, vkks + vcnumneigh_i, firstneigh)); + (v::template int_gather<4>(vks, vactive_mask, + vkks + vcnumneigh_i, + firstneigh))); v::gather_x(vks, vnew_mask, x, &vx_k, &vy_k, &vz_k, &vw_k); fvec vdx_ik = (vx_k - vx_i); fvec vdy_ik = (vy_k - vy_i); fvec vdz_ik = (vz_k - vz_i); fvec vrsq = vdx_ik * vdx_ik + vdy_ik * vdy_ik + vdz_ik * vdz_ik; ivec vc_idx = v::int_mullo(v_i4floats, vw_k) + v::int_mullo(v_i_ntypes, vc_idx_ij); - vcutsq = v::gather<4>(vcutsq, vnew_mask, vc_idx, c_inner); + vcutsq = v::template gather<4>(vcutsq, vnew_mask, vc_idx, c_inner); bvec vcutoff_mask = v::cmplt(vrsq, vcutsq); bvec vsame_mask = v::int_cmpneq(vjs, vks); bvec veff_mask = vcutoff_mask & vsame_mask & vactive_mask; @@ -751,14 +754,16 @@ void IntelKernelTersoff::kernel_step( while (! v::mask_testz(vactive_mask)) { bvec vnew_mask = vactive_mask & ~ veff_old_mask; vks = v::int_mullo(v_i4floats, v_i_NEIGHMASK & - v::int_gather<4>(vks, vactive_mask, vkks + vcnumneigh_i, firstneigh)); + (v::template int_gather<4>(vks, vactive_mask, + vkks + vcnumneigh_i, + firstneigh))); v::gather_x(vks, vnew_mask, x, &vx_k, &vy_k, &vz_k, &vw_k); fvec vdx_ik = (vx_k - vx_i); fvec vdy_ik = (vy_k - vy_i); fvec vdz_ik = (vz_k - vz_i); fvec vrsq = vdx_ik * vdx_ik + vdy_ik * vdy_ik + vdz_ik * vdz_ik; ivec vc_idx = v::int_mullo(v_i4floats, vw_k) + v::int_mullo(v_i_ntypes, vc_idx_ij); - vcutsq = v::gather<4>(vcutsq, vnew_mask, vc_idx, c_inner); + vcutsq = v::template gather<4>(vcutsq, vnew_mask, vc_idx, c_inner); bvec vcutoff_mask = v::cmplt(vrsq, vcutsq); bvec vsame_mask = v::int_cmpneq(vjs, vks); bvec veff_mask = vcutoff_mask & vsame_mask & vactive_mask; @@ -818,14 +823,16 @@ void IntelKernelTersoff::kernel_step( while (! v::mask_testz(vactive_mask)) { bvec vnew_mask = vactive_mask & ~ veff_old_mask; vks = v::int_mullo(v_i4floats, v_i_NEIGHMASK & - v::int_gather<4>(vks, vactive_mask, vkks + vcnumneigh_i, firstneigh)); + (v::template int_gather<4>(vks, vactive_mask, + vkks + vcnumneigh_i, + firstneigh))); v::gather_x(vks, vnew_mask, x, &vx_k, &vy_k, &vz_k, &vw_k); fvec vdx_ik = vx_k - vx_i; fvec vdy_ik = vy_k - vy_i; fvec vdz_ik = vz_k - vz_i; fvec vrsq = vdx_ik * vdx_ik + vdy_ik * vdy_ik + vdz_ik * vdz_ik; ivec vc_idx = v::int_mullo(v_i4floats, vw_k) + v::int_mullo(v_i_ntypes, vc_idx_ij); - vcutsq = v::gather<4>(vcutsq, vnew_mask, vc_idx, c_inner); + vcutsq = v::template gather<4>(vcutsq, vnew_mask, vc_idx, c_inner); bvec vcutoff_mask = v::cmplt(vrsq, vcutsq); bvec vsame_mask = v::int_cmpneq(vjs, vks); bvec veff_mask = vcutoff_mask & vsame_mask & vactive_mask; @@ -973,7 +980,7 @@ void IntelKernelTersoff::kernel_step_const_i( fvec vdy_ik = vy_k - vy_i; fvec vdz_ik = vz_k - vz_i; fvec vrsq = vdx_ik * vdx_ik + vdy_ik * vdy_ik + vdz_ik * vdz_ik; - fvec vcutsq = v::gather<4>(v::zero(), vmask, vc_idx_j_ntypes, &c_inner[ntypes * ntypes * w_i + w_k]); + fvec vcutsq = v::template gather<4>(v::zero(), vmask, vc_idx_j_ntypes, &c_inner[ntypes * ntypes * w_i + w_k]); bvec vcutoff_mask = v::cmplt(vrsq, vcutsq); bvec vsame_mask = v::int_cmpneq(vjs, ivec(static_cast(4 * sizeof(typename v::fscal) * k))); bvec veff_mask = vcutoff_mask & vsame_mask & vmask; @@ -1017,7 +1024,7 @@ void IntelKernelTersoff::kernel_step_const_i( fvec vdy_ik = vy_k - vy_i; fvec vdz_ik = vz_k - vz_i; fvec vrsq = vdx_ik * vdx_ik + vdy_ik * vdy_ik + vdz_ik * vdz_ik; - fvec vcutsq = v::gather<4>(v::zero(), vmask, vc_idx_j_ntypes, &c_inner[ntypes * ntypes * w_i + w_k]); + fvec vcutsq = v::template gather<4>(v::zero(), vmask, vc_idx_j_ntypes, &c_inner[ntypes * ntypes * w_i + w_k]); bvec vcutoff_mask = v::cmplt(vrsq, vcutsq); bvec vsame_mask = v::int_cmpneq(vjs, ivec(static_cast(4 * sizeof(typename v::fscal) * k))); bvec veff_mask = vcutoff_mask & vsame_mask & vmask; @@ -1064,7 +1071,7 @@ void IntelKernelTersoff::kernel_step_const_i( fvec vdy_ik = vy_k - vy_i; fvec vdz_ik = vz_k - vz_i; fvec vrsq = vdx_ik * vdx_ik + vdy_ik * vdy_ik + vdz_ik * vdz_ik; - fvec vcutsq = v::gather<4>(v::zero(), vmask, vc_idx_j_ntypes, &c_inner[ntypes * ntypes * w_i + w_k].cutsq); + fvec vcutsq = v::template gather<4>(v::zero(), vmask, vc_idx_j_ntypes, &c_inner[ntypes * ntypes * w_i + w_k].cutsq); bvec vcutoff_mask = v::cmplt(vrsq, vcutsq); bvec vsame_mask = v::int_cmpneq(vjs, ivec(static_cast(4 * sizeof(typename v::fscal) * k))); bvec veff_mask = vcutoff_mask & vsame_mask & vmask; @@ -1210,7 +1217,7 @@ void IntelKernelTersoff::kernel( template -IntelKernelTersoff::fvec IntelKernelTersoff::zeta_vector( +typename IntelKernelTersoff::fvec IntelKernelTersoff::zeta_vector( const c_inner_t * param, ivec xjw, bvec mask, fvec vrij, fvec rsq2, @@ -1336,6 +1343,8 @@ void IntelKernelTersoff::force_zeta_vector( } } +#define BCF lmp_intel::vector_routines + template template void IntelKernelTersoff::attractive_vector( @@ -1375,7 +1384,7 @@ void IntelKernelTersoff::attractive_vector( fvec varg3 = varg1 * varg1 * varg1; bvec mask_ex = v::cmpeq(vppowermint, fvec(3.)); fvec varg = v::blend(mask_ex, varg1, varg3); - fvec vex_delr = min(fvec(1.e30), exp(varg)); + fvec vex_delr = BCF::min(fvec(1.e30), exp(varg)); fvec vex_delr_d_factor = v::blend(mask_ex, v_1_0, fvec(3.0) * varg1 * varg1); fvec vex_delr_d = vplam3 * vex_delr_d_factor * vex_delr; bvec vmask_need_sine = v::cmpnle(vrik, vpbigr - vpbigd) & mask; @@ -1395,12 +1404,12 @@ void IntelKernelTersoff::attractive_vector( if (ZETA) *zeta = vfc * vgijk * vex_delr; fvec vminus_costheta = - vcostheta; - fvec vdcosdrjx = vrijinv * fmadd(vminus_costheta, vrij_hatx, rik_hatx); - fvec vdcosdrjy = vrijinv * fmadd(vminus_costheta, vrij_haty, rik_haty); - fvec vdcosdrjz = vrijinv * fmadd(vminus_costheta, vrij_hatz, rik_hatz); - fvec vdcosdrkx = rikinv * fmadd(vminus_costheta, rik_hatx, vrij_hatx); - fvec vdcosdrky = rikinv * fmadd(vminus_costheta, rik_haty, vrij_haty); - fvec vdcosdrkz = rikinv * fmadd(vminus_costheta, rik_hatz, vrij_hatz); + fvec vdcosdrjx = vrijinv * BCF::fmadd(vminus_costheta, vrij_hatx, rik_hatx); + fvec vdcosdrjy = vrijinv * BCF::fmadd(vminus_costheta, vrij_haty, rik_haty); + fvec vdcosdrjz = vrijinv * BCF::fmadd(vminus_costheta, vrij_hatz, rik_hatz); + fvec vdcosdrkx = rikinv * BCF::fmadd(vminus_costheta, rik_hatx, vrij_hatx); + fvec vdcosdrky = rikinv * BCF::fmadd(vminus_costheta, rik_haty, vrij_haty); + fvec vdcosdrkz = rikinv * BCF::fmadd(vminus_costheta, rik_hatz, vrij_hatz); fvec vdcosdrix = -(vdcosdrjx + vdcosdrkx); fvec vdcosdriy = -(vdcosdrjy + vdcosdrky); fvec vdcosdriz = -(vdcosdrjz + vdcosdrkz); diff --git a/src/INTEL/pair_tersoff_intel.h b/src/INTEL/pair_tersoff_intel.h index 0a40844622..b40ce19787 100644 --- a/src/INTEL/pair_tersoff_intel.h +++ b/src/INTEL/pair_tersoff_intel.h @@ -24,12 +24,12 @@ PairStyle(tersoff/intel,PairTersoffIntel); #ifndef LMP_PAIR_TERSOFF_INTEL_H #define LMP_PAIR_TERSOFF_INTEL_H -#ifdef __INTEL_COMPILER - #include "pair.h" #include "fix_intel.h" #include "pair_tersoff.h" +#ifdef __INTEL_COMPILER + namespace LAMMPS_NS { class PairTersoffIntel : public PairTersoff { diff --git a/src/KOKKOS/fix_qeq_reax_kokkos.cpp b/src/KOKKOS/fix_qeq_reaxff_kokkos.cpp similarity index 81% rename from src/KOKKOS/fix_qeq_reax_kokkos.cpp rename to src/KOKKOS/fix_qeq_reaxff_kokkos.cpp index cace20c098..77bd013ad4 100644 --- a/src/KOKKOS/fix_qeq_reax_kokkos.cpp +++ b/src/KOKKOS/fix_qeq_reaxff_kokkos.cpp @@ -17,7 +17,7 @@ Kamesh Arumugam (NVIDIA) ------------------------------------------------------------------------- */ -#include "fix_qeq_reax_kokkos.h" +#include "fix_qeq_reaxff_kokkos.h" #include "atom.h" #include "atom_kokkos.h" @@ -43,9 +43,9 @@ using namespace FixConst; /* ---------------------------------------------------------------------- */ template -FixQEqReaxKokkos:: -FixQEqReaxKokkos(LAMMPS *lmp, int narg, char **arg) : - FixQEqReax(lmp, narg, arg) +FixQEqReaxFFKokkos:: +FixQEqReaxFFKokkos(LAMMPS *lmp, int narg, char **arg) : + FixQEqReaxFF(lmp, narg, arg) { kokkosable = 1; forward_comm_device = 1; @@ -69,7 +69,7 @@ FixQEqReaxKokkos(LAMMPS *lmp, int narg, char **arg) : /* ---------------------------------------------------------------------- */ template -FixQEqReaxKokkos::~FixQEqReaxKokkos() +FixQEqReaxFFKokkos::~FixQEqReaxFFKokkos() { if (copymode) return; @@ -80,11 +80,11 @@ FixQEqReaxKokkos::~FixQEqReaxKokkos() /* ---------------------------------------------------------------------- */ template -void FixQEqReaxKokkos::init() +void FixQEqReaxFFKokkos::init() { atomKK->sync(execution_space,Q_MASK); - FixQEqReax::init(); + FixQEqReaxFF::init(); neighflag = lmp->kokkos->neighflag_qeq; int irequest = neighbor->nrequest - 1; @@ -110,7 +110,7 @@ void FixQEqReaxKokkos::init() int ntypes = atom->ntypes; k_params = Kokkos::DualView - ("FixQEqReax::params",ntypes+1); + ("FixQEqReaxFF::params",ntypes+1); params = k_params.template view(); for (int n = 1; n <= ntypes; n++) { @@ -131,7 +131,7 @@ void FixQEqReaxKokkos::init() /* ---------------------------------------------------------------------- */ template -void FixQEqReaxKokkos::init_shielding_k() +void FixQEqReaxFFKokkos::init_shielding_k() { int i,j; int ntypes = atom->ntypes; @@ -141,7 +141,7 @@ void FixQEqReaxKokkos::init_shielding_k() for (i = 1; i <= ntypes; ++i) for (j = 1; j <= ntypes; ++j) - k_shield.h_view(i,j) = pow( gamma[i] * gamma[j], -1.5 ); + k_shield.h_view(i,j) = pow(gamma[i] * gamma[j], -1.5); k_shield.template modify(); k_shield.template sync(); @@ -159,7 +159,7 @@ void FixQEqReaxKokkos::init_shielding_k() /* ---------------------------------------------------------------------- */ template -void FixQEqReaxKokkos::init_hist() +void FixQEqReaxFFKokkos::init_hist() { k_s_hist.clear_sync_state(); k_t_hist.clear_sync_state(); @@ -174,7 +174,7 @@ void FixQEqReaxKokkos::init_hist() /* ---------------------------------------------------------------------- */ template -void FixQEqReaxKokkos::setup_pre_force(int vflag) +void FixQEqReaxFFKokkos::setup_pre_force(int vflag) { //neighbor->build_one(list); @@ -184,7 +184,7 @@ void FixQEqReaxKokkos::setup_pre_force(int vflag) /* ---------------------------------------------------------------------- */ template -void FixQEqReaxKokkos::pre_force(int /*vflag*/) +void FixQEqReaxFFKokkos::pre_force(int /*vflag*/) { if (update->ntimestep % nevery) return; @@ -228,10 +228,10 @@ void FixQEqReaxKokkos::pre_force(int /*vflag*/) if (execution_space == Host) { // CPU if (neighflag == FULL) { - FixQEqReaxKokkosComputeHFunctor computeH_functor(this); + FixQEqReaxFFKokkosComputeHFunctor computeH_functor(this); Kokkos::parallel_scan(inum,computeH_functor); } else { // HALF and HALFTHREAD are the same - FixQEqReaxKokkosComputeHFunctor computeH_functor(this); + FixQEqReaxFFKokkosComputeHFunctor computeH_functor(this); Kokkos::parallel_scan(inum,computeH_functor); } } else { // GPU, use teams @@ -244,11 +244,11 @@ void FixQEqReaxKokkos::pre_force(int /*vflag*/) Kokkos::TeamPolicy policy(num_teams, atoms_per_team, vector_length); if (neighflag == FULL) { - FixQEqReaxKokkosComputeHFunctor computeH_functor( + FixQEqReaxFFKokkosComputeHFunctor computeH_functor( this, atoms_per_team, vector_length); Kokkos::parallel_for(policy, computeH_functor); } else { // HALF and HALFTHREAD are the same - FixQEqReaxKokkosComputeHFunctor computeH_functor( + FixQEqReaxFFKokkosComputeHFunctor computeH_functor( this, atoms_per_team, vector_length); Kokkos::parallel_for(policy, computeH_functor); } @@ -258,16 +258,16 @@ void FixQEqReaxKokkos::pre_force(int /*vflag*/) k_s_hist.template sync(); k_t_hist.template sync(); - FixQEqReaxKokkosMatVecFunctor matvec_functor(this); + FixQEqReaxFFKokkosMatVecFunctor matvec_functor(this); Kokkos::parallel_for(inum,matvec_functor); - // comm->forward_comm_fix(this); //Dist_vector( s ); + // comm->forward_comm_fix(this); //Dist_vector(s); pack_flag = 2; k_s.template modify(); comm->forward_comm_fix(this); k_s.template sync(); - // comm->forward_comm_fix(this); //Dist_vector( t ); + // comm->forward_comm_fix(this); //Dist_vector(t); pack_flag = 3; k_t.template modify(); comm->forward_comm_fix(this); @@ -282,11 +282,11 @@ void FixQEqReaxKokkos::pre_force(int /*vflag*/) // 1st cg solve over b_s, s - cg_solve1(); + matvecs = cg_solve1(); // 2nd cg solve over b_t, t - cg_solve2(); + matvecs += cg_solve2(); // calculate_Q(); @@ -313,7 +313,7 @@ void FixQEqReaxKokkos::pre_force(int /*vflag*/) template KOKKOS_INLINE_FUNCTION -void FixQEqReaxKokkos::num_neigh_item(int ii, int &maxneigh) const +void FixQEqReaxFFKokkos::num_neigh_item(int ii, int &maxneigh) const { const int i = d_ilist[ii]; maxneigh += d_numneigh[i]; @@ -322,7 +322,7 @@ void FixQEqReaxKokkos::num_neigh_item(int ii, int &maxneigh) const /* ---------------------------------------------------------------------- */ template -void FixQEqReaxKokkos::allocate_matrix() +void FixQEqReaxFFKokkos::allocate_matrix() { const int inum = list->inum; @@ -331,7 +331,7 @@ void FixQEqReaxKokkos::allocate_matrix() // determine the total space for the H matrix m_cap = 0; - FixQEqReaxKokkosNumNeighFunctor neigh_functor(this); + FixQEqReaxFFKokkosNumNeighFunctor neigh_functor(this); Kokkos::parallel_reduce(inum,neigh_functor,m_cap); d_firstnbr = typename AT::t_int_1d("qeq/kk:firstnbr",nmax); @@ -343,7 +343,7 @@ void FixQEqReaxKokkos::allocate_matrix() /* ---------------------------------------------------------------------- */ template -void FixQEqReaxKokkos::allocate_array() +void FixQEqReaxFFKokkos::allocate_array() { if (atom->nmax > nmax) { nmax = atom->nmax; @@ -377,7 +377,7 @@ void FixQEqReaxKokkos::allocate_array() // init_storage - FixQEqReaxKokkosZeroFunctor zero_functor(this); + FixQEqReaxFFKokkosZeroFunctor zero_functor(this); Kokkos::parallel_for(ignum,zero_functor); } @@ -385,7 +385,7 @@ void FixQEqReaxKokkos::allocate_array() template KOKKOS_INLINE_FUNCTION -void FixQEqReaxKokkos::zero_item(int ii) const +void FixQEqReaxFFKokkos::zero_item(int ii) const { const int i = d_ilist[ii]; const int itype = type(i); @@ -409,7 +409,7 @@ void FixQEqReaxKokkos::zero_item(int ii) const template template KOKKOS_INLINE_FUNCTION -void FixQEqReaxKokkos::compute_h_item(int ii, int &m_fill, const bool &final) const +void FixQEqReaxFFKokkos::compute_h_item(int ii, int &m_fill, const bool &final) const { const int i = d_ilist[ii]; int j,jj,jtype; @@ -477,7 +477,7 @@ void FixQEqReaxKokkos::compute_h_item(int ii, int &m_fill, const boo template template KOKKOS_INLINE_FUNCTION -void FixQEqReaxKokkos::compute_h_team( +void FixQEqReaxFFKokkos::compute_h_team( const typename Kokkos::TeamPolicy::member_type &team, int atoms_per_team, int vector_length) const { @@ -682,7 +682,7 @@ void FixQEqReaxKokkos::compute_h_team( template KOKKOS_INLINE_FUNCTION -double FixQEqReaxKokkos::calculate_H_k(const F_FLOAT &r, const F_FLOAT &shld) const +double FixQEqReaxFFKokkos::calculate_H_k(const F_FLOAT &r, const F_FLOAT &shld) const { F_FLOAT taper, denom; @@ -704,7 +704,7 @@ double FixQEqReaxKokkos::calculate_H_k(const F_FLOAT &r, const F_FLO template KOKKOS_INLINE_FUNCTION -void FixQEqReaxKokkos::matvec_item(int ii) const +void FixQEqReaxFFKokkos::matvec_item(int ii) const { const int i = d_ilist[ii]; const int itype = type(i); @@ -722,7 +722,7 @@ void FixQEqReaxKokkos::matvec_item(int ii) const /* ---------------------------------------------------------------------- */ template -void FixQEqReaxKokkos::cg_solve1() +int FixQEqReaxFFKokkos::cg_solve1() // b = b_s, x = s; { const int inum = list->inum; @@ -732,16 +732,16 @@ void FixQEqReaxKokkos::cg_solve1() if (execution_space == Host) teamsize = 1; else teamsize = 128; - // sparse_matvec( &H, x, q ); - FixQEqReaxKokkosSparse12Functor sparse12_functor(this); + // sparse_matvec(&H, x, q); + FixQEqReaxFFKokkosSparse12Functor sparse12_functor(this); Kokkos::parallel_for(inum,sparse12_functor); if (neighflag != FULL) { Kokkos::parallel_for(Kokkos::RangePolicy(inum,ignum),*this); if (neighflag == HALF) { - FixQEqReaxKokkosSparse13Functor sparse13_functor(this); + FixQEqReaxFFKokkosSparse13Functor sparse13_functor(this); Kokkos::parallel_for(inum,sparse13_functor); } else if (neighflag == HALFTHREAD) { - FixQEqReaxKokkosSparse13Functor sparse13_functor(this); + FixQEqReaxFFKokkosSparse13Functor sparse13_functor(this); Kokkos::parallel_for(inum,sparse13_functor); } if (need_dup) @@ -752,49 +752,49 @@ void FixQEqReaxKokkos::cg_solve1() if (neighflag != FULL) { k_o.template modify(); - comm->reverse_comm_fix(this); //Coll_vector( q ); + comm->reverse_comm_fix(this); //Coll_vector(q); k_o.template sync(); } - // vector_sum( r , 1., b, -1., q, nn ); + // vector_sum(r , 1., b, -1., q, nn); // preconditioning: d[j] = r[j] * Hdia_inv[j]; - // b_norm = parallel_norm( b, nn ); + // b_norm = parallel_norm(b, nn); F_FLOAT my_norm = 0.0; - FixQEqReaxKokkosNorm1Functor norm1_functor(this); + FixQEqReaxFFKokkosNorm1Functor norm1_functor(this); Kokkos::parallel_reduce(inum,norm1_functor,my_norm); F_FLOAT norm_sqr = 0.0; - MPI_Allreduce( &my_norm, &norm_sqr, 1, MPI_DOUBLE, MPI_SUM, world ); + MPI_Allreduce(&my_norm, &norm_sqr, 1, MPI_DOUBLE, MPI_SUM, world); b_norm = sqrt(norm_sqr); - // sig_new = parallel_dot( r, d, nn); + // sig_new = parallel_dot(r, d, nn); F_FLOAT my_dot = 0.0; - FixQEqReaxKokkosDot1Functor dot1_functor(this); + FixQEqReaxFFKokkosDot1Functor dot1_functor(this); Kokkos::parallel_reduce(inum,dot1_functor,my_dot); F_FLOAT dot_sqr = 0.0; - MPI_Allreduce( &my_dot, &dot_sqr, 1, MPI_DOUBLE, MPI_SUM, world ); + MPI_Allreduce(&my_dot, &dot_sqr, 1, MPI_DOUBLE, MPI_SUM, world); F_FLOAT sig_new = dot_sqr; int loop; for (loop = 1; (loop < imax) && (sqrt(sig_new)/b_norm > tolerance); loop++) { - // comm->forward_comm_fix(this); //Dist_vector( d ); + // comm->forward_comm_fix(this); //Dist_vector(d); pack_flag = 1; k_d.template modify(); comm->forward_comm_fix(this); k_d.template sync(); - // sparse_matvec( &H, d, q ); - FixQEqReaxKokkosSparse22Functor sparse22_functor(this); + // sparse_matvec(&H, d, q); + FixQEqReaxFFKokkosSparse22Functor sparse22_functor(this); Kokkos::parallel_for(inum,sparse22_functor); if (neighflag != FULL) { Kokkos::parallel_for(Kokkos::RangePolicy(inum,ignum),*this); if (need_dup) dup_o.reset_except(d_o); if (neighflag == HALF) { - FixQEqReaxKokkosSparse23Functor sparse23_functor(this); + FixQEqReaxFFKokkosSparse23Functor sparse23_functor(this); Kokkos::parallel_for(inum,sparse23_functor); } else if (neighflag == HALFTHREAD) { - FixQEqReaxKokkosSparse23Functor sparse23_functor(this); + FixQEqReaxFFKokkosSparse23Functor sparse23_functor(this); Kokkos::parallel_for(inum,sparse23_functor); } if (need_dup) @@ -805,54 +805,52 @@ void FixQEqReaxKokkos::cg_solve1() if (neighflag != FULL) { k_o.template modify(); - comm->reverse_comm_fix(this); //Coll_vector( q ); + comm->reverse_comm_fix(this); //Coll_vector(q); k_o.template sync(); } - // tmp = parallel_dot( d, q, nn); + // tmp = parallel_dot(d, q, nn); my_dot = dot_sqr = 0.0; - FixQEqReaxKokkosDot2Functor dot2_functor(this); + FixQEqReaxFFKokkosDot2Functor dot2_functor(this); Kokkos::parallel_reduce(inum,dot2_functor,my_dot); - MPI_Allreduce( &my_dot, &dot_sqr, 1, MPI_DOUBLE, MPI_SUM, world ); + MPI_Allreduce(&my_dot, &dot_sqr, 1, MPI_DOUBLE, MPI_SUM, world); tmp = dot_sqr; alpha = sig_new / tmp; sig_old = sig_new; - // vector_add( s, alpha, d, nn ); - // vector_add( r, -alpha, q, nn ); + // vector_add(s, alpha, d, nn); + // vector_add(r, -alpha, q, nn); my_dot = dot_sqr = 0.0; - FixQEqReaxKokkosPrecon1Functor precon1_functor(this); + FixQEqReaxFFKokkosPrecon1Functor precon1_functor(this); Kokkos::parallel_for(inum,precon1_functor); // preconditioning: p[j] = r[j] * Hdia_inv[j]; - // sig_new = parallel_dot( r, p, nn); - FixQEqReaxKokkosPreconFunctor precon_functor(this); + // sig_new = parallel_dot(r, p, nn); + FixQEqReaxFFKokkosPreconFunctor precon_functor(this); Kokkos::parallel_reduce(inum,precon_functor,my_dot); - MPI_Allreduce( &my_dot, &dot_sqr, 1, MPI_DOUBLE, MPI_SUM, world ); + MPI_Allreduce(&my_dot, &dot_sqr, 1, MPI_DOUBLE, MPI_SUM, world); sig_new = dot_sqr; beta = sig_new / sig_old; - // vector_sum( d, 1., p, beta, d, nn ); - FixQEqReaxKokkosVecSum2Functor vecsum2_functor(this); + // vector_sum(d, 1., p, beta, d, nn); + FixQEqReaxFFKokkosVecSum2Functor vecsum2_functor(this); Kokkos::parallel_for(inum,vecsum2_functor); } - if (loop >= imax && comm->me == 0) { - char str[128]; - sprintf(str,"Fix qeq/reax cg_solve1 convergence failed after %d iterations " - "at " BIGINT_FORMAT " step: %f",loop,update->ntimestep,sqrt(sig_new)/b_norm); - error->warning(FLERR,str); - //error->all(FLERR,str); - } - + if ((loop >= imax) && maxwarn && (comm->me == 0)) + error->warning(FLERR,fmt::format("Fix qeq/reaxff/kk cg_solve1 convergence " + "failed after {} iterations at step {}: " + "{}", loop, update->ntimestep, + sqrt(sig_new)/b_norm)); + return loop; } /* ---------------------------------------------------------------------- */ template -void FixQEqReaxKokkos::cg_solve2() +int FixQEqReaxFFKokkos::cg_solve2() // b = b_t, x = t; { const int inum = list->inum; @@ -862,18 +860,18 @@ void FixQEqReaxKokkos::cg_solve2() if (execution_space == Host) teamsize = 1; else teamsize = 128; - // sparse_matvec( &H, x, q ); - FixQEqReaxKokkosSparse32Functor sparse32_functor(this); + // sparse_matvec(&H, x, q); + FixQEqReaxFFKokkosSparse32Functor sparse32_functor(this); Kokkos::parallel_for(inum,sparse32_functor); if (neighflag != FULL) { Kokkos::parallel_for(Kokkos::RangePolicy(inum,ignum),*this); if (need_dup) dup_o.reset_except(d_o); if (neighflag == HALF) { - FixQEqReaxKokkosSparse33Functor sparse33_functor(this); + FixQEqReaxFFKokkosSparse33Functor sparse33_functor(this); Kokkos::parallel_for(inum,sparse33_functor); } else if (neighflag == HALFTHREAD) { - FixQEqReaxKokkosSparse33Functor sparse33_functor(this); + FixQEqReaxFFKokkosSparse33Functor sparse33_functor(this); Kokkos::parallel_for(inum,sparse33_functor); } if (need_dup) @@ -884,49 +882,49 @@ void FixQEqReaxKokkos::cg_solve2() if (neighflag != FULL) { k_o.template modify(); - comm->reverse_comm_fix(this); //Coll_vector( q ); + comm->reverse_comm_fix(this); //Coll_vector(q); k_o.template sync(); } - // vector_sum( r , 1., b, -1., q, nn ); + // vector_sum(r , 1., b, -1., q, nn); // preconditioning: d[j] = r[j] * Hdia_inv[j]; - // b_norm = parallel_norm( b, nn ); + // b_norm = parallel_norm(b, nn); F_FLOAT my_norm = 0.0; - FixQEqReaxKokkosNorm2Functor norm2_functor(this); + FixQEqReaxFFKokkosNorm2Functor norm2_functor(this); Kokkos::parallel_reduce(inum,norm2_functor,my_norm); F_FLOAT norm_sqr = 0.0; - MPI_Allreduce( &my_norm, &norm_sqr, 1, MPI_DOUBLE, MPI_SUM, world ); + MPI_Allreduce(&my_norm, &norm_sqr, 1, MPI_DOUBLE, MPI_SUM, world); b_norm = sqrt(norm_sqr); - // sig_new = parallel_dot( r, d, nn); + // sig_new = parallel_dot(r, d, nn); F_FLOAT my_dot = 0.0; - FixQEqReaxKokkosDot1Functor dot1_functor(this); + FixQEqReaxFFKokkosDot1Functor dot1_functor(this); Kokkos::parallel_reduce(inum,dot1_functor,my_dot); F_FLOAT dot_sqr = 0.0; - MPI_Allreduce( &my_dot, &dot_sqr, 1, MPI_DOUBLE, MPI_SUM, world ); + MPI_Allreduce(&my_dot, &dot_sqr, 1, MPI_DOUBLE, MPI_SUM, world); F_FLOAT sig_new = dot_sqr; int loop; for (loop = 1; (loop < imax) && (sqrt(sig_new)/b_norm > tolerance); loop++) { - // comm->forward_comm_fix(this); //Dist_vector( d ); + // comm->forward_comm_fix(this); //Dist_vector(d); pack_flag = 1; k_d.template modify(); comm->forward_comm_fix(this); k_d.template sync(); - // sparse_matvec( &H, d, q ); - FixQEqReaxKokkosSparse22Functor sparse22_functor(this); + // sparse_matvec(&H, d, q); + FixQEqReaxFFKokkosSparse22Functor sparse22_functor(this); Kokkos::parallel_for(inum,sparse22_functor); if (neighflag != FULL) { Kokkos::parallel_for(Kokkos::RangePolicy(inum,ignum),*this); if (need_dup) dup_o.reset_except(d_o); if (neighflag == HALF) { - FixQEqReaxKokkosSparse23Functor sparse23_functor(this); + FixQEqReaxFFKokkosSparse23Functor sparse23_functor(this); Kokkos::parallel_for(inum,sparse23_functor); } else if (neighflag == HALFTHREAD) { - FixQEqReaxKokkosSparse23Functor sparse23_functor(this); + FixQEqReaxFFKokkosSparse23Functor sparse23_functor(this); Kokkos::parallel_for(inum,sparse23_functor); } if (need_dup) @@ -937,82 +935,80 @@ void FixQEqReaxKokkos::cg_solve2() if (neighflag != FULL) { k_o.template modify(); - comm->reverse_comm_fix(this); //Coll_vector( q ); + comm->reverse_comm_fix(this); //Coll_vector(q); k_o.template sync(); } - // tmp = parallel_dot( d, q, nn); + // tmp = parallel_dot(d, q, nn); my_dot = dot_sqr = 0.0; - FixQEqReaxKokkosDot2Functor dot2_functor(this); + FixQEqReaxFFKokkosDot2Functor dot2_functor(this); Kokkos::parallel_reduce(inum,dot2_functor,my_dot); - MPI_Allreduce( &my_dot, &dot_sqr, 1, MPI_DOUBLE, MPI_SUM, world ); + MPI_Allreduce(&my_dot, &dot_sqr, 1, MPI_DOUBLE, MPI_SUM, world); tmp = dot_sqr; alpha = sig_new / tmp; sig_old = sig_new; - // vector_add( t, alpha, d, nn ); - // vector_add( r, -alpha, q, nn ); + // vector_add(t, alpha, d, nn); + // vector_add(r, -alpha, q, nn); my_dot = dot_sqr = 0.0; - FixQEqReaxKokkosPrecon2Functor precon2_functor(this); + FixQEqReaxFFKokkosPrecon2Functor precon2_functor(this); Kokkos::parallel_for(inum,precon2_functor); // preconditioning: p[j] = r[j] * Hdia_inv[j]; - // sig_new = parallel_dot( r, p, nn); - FixQEqReaxKokkosPreconFunctor precon_functor(this); + // sig_new = parallel_dot(r, p, nn); + FixQEqReaxFFKokkosPreconFunctor precon_functor(this); Kokkos::parallel_reduce(inum,precon_functor,my_dot); - MPI_Allreduce( &my_dot, &dot_sqr, 1, MPI_DOUBLE, MPI_SUM, world ); + MPI_Allreduce(&my_dot, &dot_sqr, 1, MPI_DOUBLE, MPI_SUM, world); sig_new = dot_sqr; beta = sig_new / sig_old; - // vector_sum( d, 1., p, beta, d, nn ); - FixQEqReaxKokkosVecSum2Functor vecsum2_functor(this); + // vector_sum(d, 1., p, beta, d, nn); + FixQEqReaxFFKokkosVecSum2Functor vecsum2_functor(this); Kokkos::parallel_for(inum,vecsum2_functor); } - if (loop >= imax && comm->me == 0) { - char str[128]; - sprintf(str,"Fix qeq/reax cg_solve2 convergence failed after %d iterations " - "at " BIGINT_FORMAT " step: %f",loop,update->ntimestep,sqrt(sig_new)/b_norm); - error->warning(FLERR,str); - //error->all(FLERR,str); - } - + if ((loop >= imax) && maxwarn && (comm->me == 0)) + error->warning(FLERR,fmt::format("Fix qeq/reaxff/kk cg_solve2 convergence " + "failed after {} iterations at step {}: " + "{}", loop, update->ntimestep, + sqrt(sig_new)/b_norm)); + return loop; } /* ---------------------------------------------------------------------- */ template -void FixQEqReaxKokkos::calculate_q() +void FixQEqReaxFFKokkos::calculate_q() { F_FLOAT sum, sum_all; const int inum = list->inum; - // s_sum = parallel_vector_acc( s, nn ); + // s_sum = parallel_vector_acc(s, nn); sum = sum_all = 0.0; - FixQEqReaxKokkosVecAcc1Functor vecacc1_functor(this); + FixQEqReaxFFKokkosVecAcc1Functor vecacc1_functor(this); Kokkos::parallel_reduce(inum,vecacc1_functor,sum); - MPI_Allreduce(&sum, &sum_all, 1, MPI_DOUBLE, MPI_SUM, world ); + MPI_Allreduce(&sum, &sum_all, 1, MPI_DOUBLE, MPI_SUM, world); const F_FLOAT s_sum = sum_all; - // t_sum = parallel_vector_acc( t, nn); + // t_sum = parallel_vector_acc(t, nn); sum = sum_all = 0.0; - FixQEqReaxKokkosVecAcc2Functor vecacc2_functor(this); + FixQEqReaxFFKokkosVecAcc2Functor vecacc2_functor(this); Kokkos::parallel_reduce(inum,vecacc2_functor,sum); - MPI_Allreduce(&sum, &sum_all, 1, MPI_DOUBLE, MPI_SUM, world ); + MPI_Allreduce(&sum, &sum_all, 1, MPI_DOUBLE, MPI_SUM, world); const F_FLOAT t_sum = sum_all; // u = s_sum / t_sum; delta = s_sum/t_sum; // q[i] = s[i] - u * t[i]; - FixQEqReaxKokkosCalculateQFunctor calculateQ_functor(this); + FixQEqReaxFFKokkosCalculateQFunctor calculateQ_functor(this); Kokkos::parallel_for(inum,calculateQ_functor); atomKK->modified(execution_space,Q_MASK); pack_flag = 4; - //comm->forward_comm_fix( this ); //Dist_vector( atom->q ); + //comm->forward_comm_fix(this); //Dist_vector(atom->q); comm->forward_comm_fix(this); } @@ -1020,7 +1016,7 @@ void FixQEqReaxKokkos::calculate_q() template KOKKOS_INLINE_FUNCTION -void FixQEqReaxKokkos::sparse12_item(int ii) const +void FixQEqReaxFFKokkos::sparse12_item(int ii) const { const int i = d_ilist[ii]; const int itype = type(i); @@ -1034,7 +1030,7 @@ void FixQEqReaxKokkos::sparse12_item(int ii) const template template KOKKOS_INLINE_FUNCTION -void FixQEqReaxKokkos::sparse13_item(int ii) const +void FixQEqReaxFFKokkos::sparse13_item(int ii) const { // The q array is duplicated for OpenMP, atomic for CUDA, and neither for Serial auto v_o = ScatterViewHelper::value,decltype(dup_o),decltype(ndup_o)>::get(dup_o,ndup_o); @@ -1056,7 +1052,7 @@ void FixQEqReaxKokkos::sparse13_item(int ii) const template KOKKOS_INLINE_FUNCTION -void FixQEqReaxKokkos::operator() (TagSparseMatvec1, const membertype1 &team) const +void FixQEqReaxFFKokkos::operator() (TagSparseMatvec1, const membertype1 &team) const { const int i = d_ilist[team.league_rank()]; if (mask[i] & groupbit) { @@ -1073,7 +1069,7 @@ void FixQEqReaxKokkos::operator() (TagSparseMatvec1, const membertyp template KOKKOS_INLINE_FUNCTION -void FixQEqReaxKokkos::sparse22_item(int ii) const +void FixQEqReaxFFKokkos::sparse22_item(int ii) const { const int i = d_ilist[ii]; const int itype = type(i); @@ -1087,7 +1083,7 @@ void FixQEqReaxKokkos::sparse22_item(int ii) const template template KOKKOS_INLINE_FUNCTION -void FixQEqReaxKokkos::sparse23_item(int ii) const +void FixQEqReaxFFKokkos::sparse23_item(int ii) const { // The q array is duplicated for OpenMP, atomic for CUDA, and neither for Serial auto v_o = ScatterViewHelper::value,decltype(dup_o),decltype(ndup_o)>::get(dup_o,ndup_o); @@ -1109,7 +1105,7 @@ void FixQEqReaxKokkos::sparse23_item(int ii) const template KOKKOS_INLINE_FUNCTION -void FixQEqReaxKokkos::operator() (TagSparseMatvec2, const membertype2 &team) const +void FixQEqReaxFFKokkos::operator() (TagSparseMatvec2, const membertype2 &team) const { const int i = d_ilist[team.league_rank()]; if (mask[i] & groupbit) { @@ -1124,7 +1120,7 @@ void FixQEqReaxKokkos::operator() (TagSparseMatvec2, const membertyp template KOKKOS_INLINE_FUNCTION -void FixQEqReaxKokkos::operator() (TagZeroQGhosts, const int &i) const +void FixQEqReaxFFKokkos::operator() (TagZeroQGhosts, const int &i) const { if (mask[i] & groupbit) d_o[i] = 0.0; @@ -1134,7 +1130,7 @@ void FixQEqReaxKokkos::operator() (TagZeroQGhosts, const int &i) con template KOKKOS_INLINE_FUNCTION -void FixQEqReaxKokkos::sparse32_item(int ii) const +void FixQEqReaxFFKokkos::sparse32_item(int ii) const { const int i = d_ilist[ii]; const int itype = type(i); @@ -1147,7 +1143,7 @@ void FixQEqReaxKokkos::sparse32_item(int ii) const template template KOKKOS_INLINE_FUNCTION -void FixQEqReaxKokkos::sparse33_item(int ii) const +void FixQEqReaxFFKokkos::sparse33_item(int ii) const { // The q array is duplicated for OpenMP, atomic for CUDA, and neither for Serial auto v_o = ScatterViewHelper::value,decltype(dup_o),decltype(ndup_o)>::get(dup_o,ndup_o); @@ -1169,7 +1165,7 @@ void FixQEqReaxKokkos::sparse33_item(int ii) const template KOKKOS_INLINE_FUNCTION -void FixQEqReaxKokkos::operator() (TagSparseMatvec3, const membertype3 &team) const +void FixQEqReaxFFKokkos::operator() (TagSparseMatvec3, const membertype3 &team) const { const int i = d_ilist[team.league_rank()]; if (mask[i] & groupbit) { @@ -1186,7 +1182,7 @@ void FixQEqReaxKokkos::operator() (TagSparseMatvec3, const membertyp template KOKKOS_INLINE_FUNCTION -void FixQEqReaxKokkos::vecsum2_item(int ii) const +void FixQEqReaxFFKokkos::vecsum2_item(int ii) const { const int i = d_ilist[ii]; if (mask[i] & groupbit) @@ -1197,7 +1193,7 @@ void FixQEqReaxKokkos::vecsum2_item(int ii) const template KOKKOS_INLINE_FUNCTION -double FixQEqReaxKokkos::norm1_item(int ii) const +double FixQEqReaxFFKokkos::norm1_item(int ii) const { F_FLOAT tmp = 0; const int i = d_ilist[ii]; @@ -1213,7 +1209,7 @@ double FixQEqReaxKokkos::norm1_item(int ii) const template KOKKOS_INLINE_FUNCTION -double FixQEqReaxKokkos::norm2_item(int ii) const +double FixQEqReaxFFKokkos::norm2_item(int ii) const { F_FLOAT tmp = 0; const int i = d_ilist[ii]; @@ -1229,7 +1225,7 @@ double FixQEqReaxKokkos::norm2_item(int ii) const template KOKKOS_INLINE_FUNCTION -double FixQEqReaxKokkos::dot1_item(int ii) const +double FixQEqReaxFFKokkos::dot1_item(int ii) const { F_FLOAT tmp = 0.0; const int i = d_ilist[ii]; @@ -1242,7 +1238,7 @@ double FixQEqReaxKokkos::dot1_item(int ii) const template KOKKOS_INLINE_FUNCTION -double FixQEqReaxKokkos::dot2_item(int ii) const +double FixQEqReaxFFKokkos::dot2_item(int ii) const { double tmp = 0.0; const int i = d_ilist[ii]; @@ -1256,7 +1252,7 @@ double FixQEqReaxKokkos::dot2_item(int ii) const template KOKKOS_INLINE_FUNCTION -void FixQEqReaxKokkos::precon1_item(int ii) const +void FixQEqReaxFFKokkos::precon1_item(int ii) const { const int i = d_ilist[ii]; if (mask[i] & groupbit) { @@ -1269,7 +1265,7 @@ void FixQEqReaxKokkos::precon1_item(int ii) const template KOKKOS_INLINE_FUNCTION -void FixQEqReaxKokkos::precon2_item(int ii) const +void FixQEqReaxFFKokkos::precon2_item(int ii) const { const int i = d_ilist[ii]; if (mask[i] & groupbit) { @@ -1282,7 +1278,7 @@ void FixQEqReaxKokkos::precon2_item(int ii) const template KOKKOS_INLINE_FUNCTION -double FixQEqReaxKokkos::precon_item(int ii) const +double FixQEqReaxFFKokkos::precon_item(int ii) const { F_FLOAT tmp = 0.0; const int i = d_ilist[ii]; @@ -1297,7 +1293,7 @@ double FixQEqReaxKokkos::precon_item(int ii) const template KOKKOS_INLINE_FUNCTION -double FixQEqReaxKokkos::vecacc1_item(int ii) const +double FixQEqReaxFFKokkos::vecacc1_item(int ii) const { F_FLOAT tmp = 0.0; const int i = d_ilist[ii]; @@ -1310,7 +1306,7 @@ double FixQEqReaxKokkos::vecacc1_item(int ii) const template KOKKOS_INLINE_FUNCTION -double FixQEqReaxKokkos::vecacc2_item(int ii) const +double FixQEqReaxFFKokkos::vecacc2_item(int ii) const { F_FLOAT tmp = 0.0; const int i = d_ilist[ii]; @@ -1324,7 +1320,7 @@ double FixQEqReaxKokkos::vecacc2_item(int ii) const template KOKKOS_INLINE_FUNCTION -void FixQEqReaxKokkos::calculate_q_item(int ii) const +void FixQEqReaxFFKokkos::calculate_q_item(int ii) const { const int i = d_ilist[ii]; if (mask[i] & groupbit) { @@ -1343,20 +1339,20 @@ void FixQEqReaxKokkos::calculate_q_item(int ii) const /* ---------------------------------------------------------------------- */ template -int FixQEqReaxKokkos::pack_forward_comm_fix_kokkos(int n, DAT::tdual_int_2d k_sendlist, +int FixQEqReaxFFKokkos::pack_forward_comm_fix_kokkos(int n, DAT::tdual_int_2d k_sendlist, int iswap_in, DAT::tdual_xfloat_1d &k_buf, int /*pbc_flag*/, int * /*pbc*/) { d_sendlist = k_sendlist.view(); iswap = iswap_in; d_buf = k_buf.view(); - Kokkos::parallel_for(Kokkos::RangePolicy(0,n),*this); + Kokkos::parallel_for(Kokkos::RangePolicy(0,n),*this); return n; } template KOKKOS_INLINE_FUNCTION -void FixQEqReaxKokkos::operator()(TagFixQEqReaxPackForwardComm, const int &i) const { +void FixQEqReaxFFKokkos::operator()(TagFixQEqReaxFFPackForwardComm, const int &i) const { int j = d_sendlist(iswap, i); if (pack_flag == 1) @@ -1372,11 +1368,11 @@ void FixQEqReaxKokkos::operator()(TagFixQEqReaxPackForwardComm, cons /* ---------------------------------------------------------------------- */ template -void FixQEqReaxKokkos::unpack_forward_comm_fix_kokkos(int n, int first_in, DAT::tdual_xfloat_1d &buf) +void FixQEqReaxFFKokkos::unpack_forward_comm_fix_kokkos(int n, int first_in, DAT::tdual_xfloat_1d &buf) { first = first_in; d_buf = buf.view(); - Kokkos::parallel_for(Kokkos::RangePolicy(0,n),*this); + Kokkos::parallel_for(Kokkos::RangePolicy(0,n),*this); if (pack_flag == 4) atomKK->modified(execution_space,Q_MASK); // needed for auto_sync @@ -1384,14 +1380,14 @@ void FixQEqReaxKokkos::unpack_forward_comm_fix_kokkos(int n, int fir template KOKKOS_INLINE_FUNCTION -void FixQEqReaxKokkos::operator()(TagFixQEqReaxUnpackForwardComm, const int &i) const { +void FixQEqReaxFFKokkos::operator()(TagFixQEqReaxFFUnpackForwardComm, const int &i) const { if (pack_flag == 1) d_d[i + first] = d_buf[i]; - else if ( pack_flag == 2) + else if (pack_flag == 2) d_s[i + first] = d_buf[i]; - else if ( pack_flag == 3) + else if (pack_flag == 3) d_t[i + first] = d_buf[i]; - else if ( pack_flag == 4) + else if (pack_flag == 4) q[i + first] = d_buf[i]; } @@ -1399,7 +1395,7 @@ void FixQEqReaxKokkos::operator()(TagFixQEqReaxUnpackForwardComm, co /* ---------------------------------------------------------------------- */ template -int FixQEqReaxKokkos::pack_forward_comm(int n, int *list, double *buf, +int FixQEqReaxFFKokkos::pack_forward_comm(int n, int *list, double *buf, int /*pbc_flag*/, int * /*pbc*/) { int m; @@ -1424,7 +1420,7 @@ int FixQEqReaxKokkos::pack_forward_comm(int n, int *list, double *bu /* ---------------------------------------------------------------------- */ template -void FixQEqReaxKokkos::unpack_forward_comm(int n, int first, double *buf) +void FixQEqReaxFFKokkos::unpack_forward_comm(int n, int first, double *buf) { int i, m; @@ -1450,7 +1446,7 @@ void FixQEqReaxKokkos::unpack_forward_comm(int n, int first, double /* ---------------------------------------------------------------------- */ template -int FixQEqReaxKokkos::pack_reverse_comm(int n, int first, double *buf) +int FixQEqReaxFFKokkos::pack_reverse_comm(int n, int first, double *buf) { k_o.sync_host(); @@ -1464,7 +1460,7 @@ int FixQEqReaxKokkos::pack_reverse_comm(int n, int first, double *bu /* ---------------------------------------------------------------------- */ template -void FixQEqReaxKokkos::unpack_reverse_comm(int n, int *list, double *buf) +void FixQEqReaxFFKokkos::unpack_reverse_comm(int n, int *list, double *buf) { k_o.sync_host(); @@ -1478,7 +1474,7 @@ void FixQEqReaxKokkos::unpack_reverse_comm(int n, int *list, double /* ---------------------------------------------------------------------- */ template -void FixQEqReaxKokkos::cleanup_copy() +void FixQEqReaxFFKokkos::cleanup_copy() { id = style = nullptr; } @@ -1488,7 +1484,7 @@ void FixQEqReaxKokkos::cleanup_copy() ------------------------------------------------------------------------- */ template -double FixQEqReaxKokkos::memory_usage() +double FixQEqReaxFFKokkos::memory_usage() { double bytes; @@ -1506,7 +1502,7 @@ double FixQEqReaxKokkos::memory_usage() ------------------------------------------------------------------------- */ template -void FixQEqReaxKokkos::grow_arrays(int nmax) +void FixQEqReaxFFKokkos::grow_arrays(int nmax) { k_s_hist.template sync(); k_t_hist.template sync(); @@ -1529,7 +1525,7 @@ void FixQEqReaxKokkos::grow_arrays(int nmax) ------------------------------------------------------------------------- */ template -void FixQEqReaxKokkos::copy_arrays(int i, int j, int /*delflag*/) +void FixQEqReaxFFKokkos::copy_arrays(int i, int j, int /*delflag*/) { k_s_hist.template sync(); k_t_hist.template sync(); @@ -1548,7 +1544,7 @@ void FixQEqReaxKokkos::copy_arrays(int i, int j, int /*delflag*/) ------------------------------------------------------------------------- */ template -int FixQEqReaxKokkos::pack_exchange(int i, double *buf) +int FixQEqReaxFFKokkos::pack_exchange(int i, double *buf) { k_s_hist.template sync(); k_t_hist.template sync(); @@ -1563,7 +1559,7 @@ int FixQEqReaxKokkos::pack_exchange(int i, double *buf) ------------------------------------------------------------------------- */ template -int FixQEqReaxKokkos::unpack_exchange(int nlocal, double *buf) +int FixQEqReaxFFKokkos::unpack_exchange(int nlocal, double *buf) { k_s_hist.template sync(); k_t_hist.template sync(); @@ -1580,8 +1576,8 @@ int FixQEqReaxKokkos::unpack_exchange(int nlocal, double *buf) /* ---------------------------------------------------------------------- */ namespace LAMMPS_NS { -template class FixQEqReaxKokkos; +template class FixQEqReaxFFKokkos; #ifdef LMP_KOKKOS_GPU -template class FixQEqReaxKokkos; +template class FixQEqReaxFFKokkos; #endif } diff --git a/src/KOKKOS/fix_qeq_reax_kokkos.h b/src/KOKKOS/fix_qeq_reaxff_kokkos.h similarity index 74% rename from src/KOKKOS/fix_qeq_reax_kokkos.h rename to src/KOKKOS/fix_qeq_reaxff_kokkos.h index aa4ae354cd..71c0808b0f 100644 --- a/src/KOKKOS/fix_qeq_reax_kokkos.h +++ b/src/KOKKOS/fix_qeq_reaxff_kokkos.h @@ -14,16 +14,19 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(qeq/reax/kk,FixQEqReaxKokkos); -FixStyle(qeq/reax/kk/device,FixQEqReaxKokkos); -FixStyle(qeq/reax/kk/host,FixQEqReaxKokkos); +FixStyle(qeq/reaxff/kk,FixQEqReaxFFKokkos); +FixStyle(qeq/reaxff/kk/device,FixQEqReaxFFKokkos); +FixStyle(qeq/reaxff/kk/host,FixQEqReaxFFKokkos); +FixStyle(qeq/reax/kk,FixQEqReaxFFKokkos); +FixStyle(qeq/reax/kk/device,FixQEqReaxFFKokkos); +FixStyle(qeq/reax/kk/host,FixQEqReaxFFKokkos); // clang-format on #else -#ifndef LMP_FIX_QEQ_REAX_KOKKOS_H -#define LMP_FIX_QEQ_REAX_KOKKOS_H +#ifndef LMP_FIX_QEQ_REAXFF_KOKKOS_H +#define LMP_FIX_QEQ_REAXFF_KOKKOS_H -#include "fix_qeq_reax.h" +#include "fix_qeq_reaxff.h" #include "kokkos_type.h" #include "neigh_list.h" #include "neigh_list_kokkos.h" @@ -35,16 +38,16 @@ struct TagSparseMatvec1 {}; struct TagSparseMatvec2 {}; struct TagSparseMatvec3 {}; struct TagZeroQGhosts{}; -struct TagFixQEqReaxPackForwardComm {}; -struct TagFixQEqReaxUnpackForwardComm {}; +struct TagFixQEqReaxFFPackForwardComm {}; +struct TagFixQEqReaxFFUnpackForwardComm {}; template -class FixQEqReaxKokkos : public FixQEqReax, public KokkosBase { +class FixQEqReaxFFKokkos : public FixQEqReaxFF, public KokkosBase { public: typedef DeviceType device_type; typedef ArrayTypes AT; - FixQEqReaxKokkos(class LAMMPS *, int, char **); - ~FixQEqReaxKokkos(); + FixQEqReaxFFKokkos(class LAMMPS *, int, char **); + ~FixQEqReaxFFKokkos(); void cleanup_copy(); void init(); @@ -141,10 +144,10 @@ class FixQEqReaxKokkos : public FixQEqReax, public KokkosBase { double calculate_H_k(const F_FLOAT &r, const F_FLOAT &shld) const; KOKKOS_INLINE_FUNCTION - void operator()(TagFixQEqReaxPackForwardComm, const int&) const; + void operator()(TagFixQEqReaxFFPackForwardComm, const int&) const; KOKKOS_INLINE_FUNCTION - void operator()(TagFixQEqReaxUnpackForwardComm, const int&) const; + void operator()(TagFixQEqReaxFFUnpackForwardComm, const int&) const; struct params_qeq{ KOKKOS_INLINE_FUNCTION @@ -225,8 +228,8 @@ class FixQEqReaxKokkos : public FixQEqReax, public KokkosBase { void init_hist(); void allocate_matrix(); void allocate_array(); - void cg_solve1(); - void cg_solve2(); + int cg_solve1(); + int cg_solve2(); void calculate_q(); int neighflag, pack_flag; @@ -241,11 +244,11 @@ class FixQEqReaxKokkos : public FixQEqReax, public KokkosBase { }; template -struct FixQEqReaxKokkosNumNeighFunctor { +struct FixQEqReaxFFKokkosNumNeighFunctor { typedef DeviceType device_type ; typedef int value_type ; - FixQEqReaxKokkos c; - FixQEqReaxKokkosNumNeighFunctor(FixQEqReaxKokkos* c_ptr):c(*c_ptr) { + FixQEqReaxFFKokkos c; + FixQEqReaxFFKokkosNumNeighFunctor(FixQEqReaxFFKokkos* c_ptr):c(*c_ptr) { c.cleanup_copy(); }; KOKKOS_INLINE_FUNCTION @@ -255,10 +258,10 @@ struct FixQEqReaxKokkosNumNeighFunctor { }; template -struct FixQEqReaxKokkosMatVecFunctor { +struct FixQEqReaxFFKokkosMatVecFunctor { typedef DeviceType device_type ; - FixQEqReaxKokkos c; - FixQEqReaxKokkosMatVecFunctor(FixQEqReaxKokkos* c_ptr):c(*c_ptr) { + FixQEqReaxFFKokkos c; + FixQEqReaxFFKokkosMatVecFunctor(FixQEqReaxFFKokkos* c_ptr):c(*c_ptr) { c.cleanup_copy(); }; KOKKOS_INLINE_FUNCTION @@ -268,17 +271,17 @@ struct FixQEqReaxKokkosMatVecFunctor { }; template -struct FixQEqReaxKokkosComputeHFunctor { +struct FixQEqReaxFFKokkosComputeHFunctor { int atoms_per_team, vector_length; typedef int value_type; typedef Kokkos::ScratchMemorySpace scratch_space; - FixQEqReaxKokkos c; + FixQEqReaxFFKokkos c; - FixQEqReaxKokkosComputeHFunctor(FixQEqReaxKokkos* c_ptr):c(*c_ptr) { + FixQEqReaxFFKokkosComputeHFunctor(FixQEqReaxFFKokkos* c_ptr):c(*c_ptr) { c.cleanup_copy(); }; - FixQEqReaxKokkosComputeHFunctor(FixQEqReaxKokkos *c_ptr, + FixQEqReaxFFKokkosComputeHFunctor(FixQEqReaxFFKokkos *c_ptr, int _atoms_per_team, int _vector_length) : atoms_per_team(_atoms_per_team), vector_length(_vector_length), c(*c_ptr) { c.cleanup_copy(); @@ -315,10 +318,10 @@ struct FixQEqReaxKokkosComputeHFunctor { }; template -struct FixQEqReaxKokkosZeroFunctor { +struct FixQEqReaxFFKokkosZeroFunctor { typedef DeviceType device_type ; - FixQEqReaxKokkos c; - FixQEqReaxKokkosZeroFunctor(FixQEqReaxKokkos* c_ptr):c(*c_ptr) { + FixQEqReaxFFKokkos c; + FixQEqReaxFFKokkosZeroFunctor(FixQEqReaxFFKokkos* c_ptr):c(*c_ptr) { c.cleanup_copy(); }; KOKKOS_INLINE_FUNCTION @@ -328,10 +331,10 @@ struct FixQEqReaxKokkosZeroFunctor { }; template -struct FixQEqReaxKokkosSparse12Functor { +struct FixQEqReaxFFKokkosSparse12Functor { typedef DeviceType device_type ; - FixQEqReaxKokkos c; - FixQEqReaxKokkosSparse12Functor(FixQEqReaxKokkos* c_ptr):c(*c_ptr) { + FixQEqReaxFFKokkos c; + FixQEqReaxFFKokkosSparse12Functor(FixQEqReaxFFKokkos* c_ptr):c(*c_ptr) { c.cleanup_copy(); }; KOKKOS_INLINE_FUNCTION @@ -341,10 +344,10 @@ struct FixQEqReaxKokkosSparse12Functor { }; template -struct FixQEqReaxKokkosSparse13Functor { +struct FixQEqReaxFFKokkosSparse13Functor { typedef DeviceType device_type ; - FixQEqReaxKokkos c; - FixQEqReaxKokkosSparse13Functor(FixQEqReaxKokkos* c_ptr):c(*c_ptr) { + FixQEqReaxFFKokkos c; + FixQEqReaxFFKokkosSparse13Functor(FixQEqReaxFFKokkos* c_ptr):c(*c_ptr) { c.cleanup_copy(); }; KOKKOS_INLINE_FUNCTION @@ -354,10 +357,10 @@ struct FixQEqReaxKokkosSparse13Functor { }; template -struct FixQEqReaxKokkosSparse22Functor { +struct FixQEqReaxFFKokkosSparse22Functor { typedef DeviceType device_type ; - FixQEqReaxKokkos c; - FixQEqReaxKokkosSparse22Functor(FixQEqReaxKokkos* c_ptr):c(*c_ptr) { + FixQEqReaxFFKokkos c; + FixQEqReaxFFKokkosSparse22Functor(FixQEqReaxFFKokkos* c_ptr):c(*c_ptr) { c.cleanup_copy(); }; KOKKOS_INLINE_FUNCTION @@ -367,10 +370,10 @@ struct FixQEqReaxKokkosSparse22Functor { }; template -struct FixQEqReaxKokkosSparse23Functor { +struct FixQEqReaxFFKokkosSparse23Functor { typedef DeviceType device_type ; - FixQEqReaxKokkos c; - FixQEqReaxKokkosSparse23Functor(FixQEqReaxKokkos* c_ptr):c(*c_ptr) { + FixQEqReaxFFKokkos c; + FixQEqReaxFFKokkosSparse23Functor(FixQEqReaxFFKokkos* c_ptr):c(*c_ptr) { c.cleanup_copy(); }; KOKKOS_INLINE_FUNCTION @@ -380,10 +383,10 @@ struct FixQEqReaxKokkosSparse23Functor { }; template -struct FixQEqReaxKokkosSparse32Functor { +struct FixQEqReaxFFKokkosSparse32Functor { typedef DeviceType device_type ; - FixQEqReaxKokkos c; - FixQEqReaxKokkosSparse32Functor(FixQEqReaxKokkos* c_ptr):c(*c_ptr) { + FixQEqReaxFFKokkos c; + FixQEqReaxFFKokkosSparse32Functor(FixQEqReaxFFKokkos* c_ptr):c(*c_ptr) { c.cleanup_copy(); }; KOKKOS_INLINE_FUNCTION @@ -393,10 +396,10 @@ struct FixQEqReaxKokkosSparse32Functor { }; template -struct FixQEqReaxKokkosSparse33Functor { +struct FixQEqReaxFFKokkosSparse33Functor { typedef DeviceType device_type ; - FixQEqReaxKokkos c; - FixQEqReaxKokkosSparse33Functor(FixQEqReaxKokkos* c_ptr):c(*c_ptr) { + FixQEqReaxFFKokkos c; + FixQEqReaxFFKokkosSparse33Functor(FixQEqReaxFFKokkos* c_ptr):c(*c_ptr) { c.cleanup_copy(); }; KOKKOS_INLINE_FUNCTION @@ -406,10 +409,10 @@ struct FixQEqReaxKokkosSparse33Functor { }; template -struct FixQEqReaxKokkosVecSum2Functor { +struct FixQEqReaxFFKokkosVecSum2Functor { typedef DeviceType device_type ; - FixQEqReaxKokkos c; - FixQEqReaxKokkosVecSum2Functor(FixQEqReaxKokkos* c_ptr):c(*c_ptr) { + FixQEqReaxFFKokkos c; + FixQEqReaxFFKokkosVecSum2Functor(FixQEqReaxFFKokkos* c_ptr):c(*c_ptr) { c.cleanup_copy(); }; KOKKOS_INLINE_FUNCTION @@ -419,11 +422,11 @@ struct FixQEqReaxKokkosVecSum2Functor { }; template -struct FixQEqReaxKokkosNorm1Functor { +struct FixQEqReaxFFKokkosNorm1Functor { typedef DeviceType device_type ; - FixQEqReaxKokkos c; + FixQEqReaxFFKokkos c; typedef double value_type; - FixQEqReaxKokkosNorm1Functor(FixQEqReaxKokkos* c_ptr):c(*c_ptr) { + FixQEqReaxFFKokkosNorm1Functor(FixQEqReaxFFKokkos* c_ptr):c(*c_ptr) { c.cleanup_copy(); }; KOKKOS_INLINE_FUNCTION @@ -433,11 +436,11 @@ struct FixQEqReaxKokkosNorm1Functor { }; template -struct FixQEqReaxKokkosNorm2Functor { +struct FixQEqReaxFFKokkosNorm2Functor { typedef DeviceType device_type ; - FixQEqReaxKokkos c; + FixQEqReaxFFKokkos c; typedef double value_type; - FixQEqReaxKokkosNorm2Functor(FixQEqReaxKokkos* c_ptr):c(*c_ptr) { + FixQEqReaxFFKokkosNorm2Functor(FixQEqReaxFFKokkos* c_ptr):c(*c_ptr) { c.cleanup_copy(); }; KOKKOS_INLINE_FUNCTION @@ -447,11 +450,11 @@ struct FixQEqReaxKokkosNorm2Functor { }; template -struct FixQEqReaxKokkosDot1Functor { +struct FixQEqReaxFFKokkosDot1Functor { typedef DeviceType device_type ; - FixQEqReaxKokkos c; + FixQEqReaxFFKokkos c; typedef double value_type; - FixQEqReaxKokkosDot1Functor(FixQEqReaxKokkos* c_ptr):c(*c_ptr) { + FixQEqReaxFFKokkosDot1Functor(FixQEqReaxFFKokkos* c_ptr):c(*c_ptr) { c.cleanup_copy(); }; KOKKOS_INLINE_FUNCTION @@ -461,11 +464,11 @@ struct FixQEqReaxKokkosDot1Functor { }; template -struct FixQEqReaxKokkosDot2Functor { +struct FixQEqReaxFFKokkosDot2Functor { typedef DeviceType device_type ; - FixQEqReaxKokkos c; + FixQEqReaxFFKokkos c; typedef double value_type; - FixQEqReaxKokkosDot2Functor(FixQEqReaxKokkos* c_ptr):c(*c_ptr) { + FixQEqReaxFFKokkosDot2Functor(FixQEqReaxFFKokkos* c_ptr):c(*c_ptr) { c.cleanup_copy(); }; KOKKOS_INLINE_FUNCTION @@ -475,10 +478,10 @@ struct FixQEqReaxKokkosDot2Functor { }; template -struct FixQEqReaxKokkosPrecon1Functor { +struct FixQEqReaxFFKokkosPrecon1Functor { typedef DeviceType device_type ; - FixQEqReaxKokkos c; - FixQEqReaxKokkosPrecon1Functor(FixQEqReaxKokkos* c_ptr):c(*c_ptr) { + FixQEqReaxFFKokkos c; + FixQEqReaxFFKokkosPrecon1Functor(FixQEqReaxFFKokkos* c_ptr):c(*c_ptr) { c.cleanup_copy(); }; KOKKOS_INLINE_FUNCTION @@ -488,10 +491,10 @@ struct FixQEqReaxKokkosPrecon1Functor { }; template -struct FixQEqReaxKokkosPrecon2Functor { +struct FixQEqReaxFFKokkosPrecon2Functor { typedef DeviceType device_type ; - FixQEqReaxKokkos c; - FixQEqReaxKokkosPrecon2Functor(FixQEqReaxKokkos* c_ptr):c(*c_ptr) { + FixQEqReaxFFKokkos c; + FixQEqReaxFFKokkosPrecon2Functor(FixQEqReaxFFKokkos* c_ptr):c(*c_ptr) { c.cleanup_copy(); }; KOKKOS_INLINE_FUNCTION @@ -501,11 +504,11 @@ struct FixQEqReaxKokkosPrecon2Functor { }; template -struct FixQEqReaxKokkosPreconFunctor { +struct FixQEqReaxFFKokkosPreconFunctor { typedef DeviceType device_type ; - FixQEqReaxKokkos c; + FixQEqReaxFFKokkos c; typedef double value_type; - FixQEqReaxKokkosPreconFunctor(FixQEqReaxKokkos* c_ptr):c(*c_ptr) { + FixQEqReaxFFKokkosPreconFunctor(FixQEqReaxFFKokkos* c_ptr):c(*c_ptr) { c.cleanup_copy(); }; KOKKOS_INLINE_FUNCTION @@ -515,11 +518,11 @@ struct FixQEqReaxKokkosPreconFunctor { }; template -struct FixQEqReaxKokkosVecAcc1Functor { +struct FixQEqReaxFFKokkosVecAcc1Functor { typedef DeviceType device_type ; - FixQEqReaxKokkos c; + FixQEqReaxFFKokkos c; typedef double value_type; - FixQEqReaxKokkosVecAcc1Functor(FixQEqReaxKokkos* c_ptr):c(*c_ptr) { + FixQEqReaxFFKokkosVecAcc1Functor(FixQEqReaxFFKokkos* c_ptr):c(*c_ptr) { c.cleanup_copy(); }; KOKKOS_INLINE_FUNCTION @@ -529,11 +532,11 @@ struct FixQEqReaxKokkosVecAcc1Functor { }; template -struct FixQEqReaxKokkosVecAcc2Functor { +struct FixQEqReaxFFKokkosVecAcc2Functor { typedef DeviceType device_type ; - FixQEqReaxKokkos c; + FixQEqReaxFFKokkos c; typedef double value_type; - FixQEqReaxKokkosVecAcc2Functor(FixQEqReaxKokkos* c_ptr):c(*c_ptr) { + FixQEqReaxFFKokkosVecAcc2Functor(FixQEqReaxFFKokkos* c_ptr):c(*c_ptr) { c.cleanup_copy(); }; KOKKOS_INLINE_FUNCTION @@ -543,10 +546,10 @@ struct FixQEqReaxKokkosVecAcc2Functor { }; template -struct FixQEqReaxKokkosCalculateQFunctor { +struct FixQEqReaxFFKokkosCalculateQFunctor { typedef DeviceType device_type ; - FixQEqReaxKokkos c; - FixQEqReaxKokkosCalculateQFunctor(FixQEqReaxKokkos* c_ptr):c(*c_ptr) { + FixQEqReaxFFKokkos c; + FixQEqReaxFFKokkosCalculateQFunctor(FixQEqReaxFFKokkos* c_ptr):c(*c_ptr) { c.cleanup_copy(); }; KOKKOS_INLINE_FUNCTION diff --git a/src/KOKKOS/fix_reaxc_bonds_kokkos.cpp b/src/KOKKOS/fix_reaxff_bonds_kokkos.cpp similarity index 69% rename from src/KOKKOS/fix_reaxc_bonds_kokkos.cpp rename to src/KOKKOS/fix_reaxff_bonds_kokkos.cpp index 3da59ce972..2fc7d4639d 100644 --- a/src/KOKKOS/fix_reaxc_bonds_kokkos.cpp +++ b/src/KOKKOS/fix_reaxff_bonds_kokkos.cpp @@ -16,22 +16,22 @@ Contributing author: Stan Moore (Sandia) ------------------------------------------------------------------------- */ -#include "fix_reaxc_bonds_kokkos.h" +#include "fix_reaxff_bonds_kokkos.h" #include "atom.h" #include "atom_masks.h" #include "error.h" #include "force.h" #include "memory_kokkos.h" -#include "pair_reaxc_kokkos.h" +#include "pair_reaxff_kokkos.h" using namespace LAMMPS_NS; using namespace FixConst; /* ---------------------------------------------------------------------- */ -FixReaxCBondsKokkos::FixReaxCBondsKokkos(LAMMPS *lmp, int narg, char **arg) : - FixReaxCBonds(lmp, narg, arg) +FixReaxFFBondsKokkos::FixReaxFFBondsKokkos(LAMMPS *lmp, int narg, char **arg) : + FixReaxFFBonds(lmp, narg, arg) { kokkosable = 1; atomKK = (AtomKokkos *) atom; @@ -42,25 +42,25 @@ FixReaxCBondsKokkos::FixReaxCBondsKokkos(LAMMPS *lmp, int narg, char **arg) : /* ---------------------------------------------------------------------- */ -FixReaxCBondsKokkos::~FixReaxCBondsKokkos() +FixReaxFFBondsKokkos::~FixReaxFFBondsKokkos() { } /* ---------------------------------------------------------------------- */ -void FixReaxCBondsKokkos::init() +void FixReaxFFBondsKokkos::init() { - Pair *pair_kk = force->pair_match("reax/c/kk",0); - if (pair_kk == nullptr) error->all(FLERR,"Cannot use fix reax/c/bonds without " - "pair_style reax/c/kk"); + Pair *pair_kk = force->pair_match("^reax../kk",0); + if (pair_kk == nullptr) error->all(FLERR,"Cannot use fix reaxff/bonds without " + "pair_style reaxff/kk"); - FixReaxCBonds::init(); + FixReaxFFBonds::init(); } /* ---------------------------------------------------------------------- */ -void FixReaxCBondsKokkos::Output_ReaxC_Bonds(bigint /*ntimestep*/, FILE * /*fp*/) +void FixReaxFFBondsKokkos::Output_ReaxFF_Bonds() { int nbuf_local; @@ -72,23 +72,23 @@ void FixReaxCBondsKokkos::Output_ReaxC_Bonds(bigint /*ntimestep*/, FILE * /*fp*/ int nlocal_tot = static_cast (atom->natoms); numbonds = 0; - if (reaxc->execution_space == Device) - ((PairReaxCKokkos*) reaxc)->FindBond(numbonds); + if (reaxff->execution_space == Device) + ((PairReaxFFKokkos*) reaxff)->FindBond(numbonds); else - ((PairReaxCKokkos*) reaxc)->FindBond(numbonds); + ((PairReaxFFKokkos*) reaxff)->FindBond(numbonds); // allocate a temporary buffer for the snapshot info MPI_Allreduce(&numbonds,&numbonds_max,1,MPI_INT,MPI_MAX,world); MPI_Allreduce(&nlocal,&nlocal_max,1,MPI_INT,MPI_MAX,world); nbuf = 1+(numbonds_max*2+10)*nlocal_max; - memoryKK->create_kokkos(k_buf,buf,nbuf,"reax/c/bonds:buf"); + memoryKK->create_kokkos(k_buf,buf,nbuf,"reaxff/bonds:buf"); // Pass information to buffer - if (reaxc->execution_space == Device) - ((PairReaxCKokkos*) reaxc)->PackBondBuffer(k_buf,nbuf_local); + if (reaxff->execution_space == Device) + ((PairReaxFFKokkos*) reaxff)->PackBondBuffer(k_buf,nbuf_local); else - ((PairReaxCKokkos*) reaxc)->PackBondBuffer(k_buf,nbuf_local); + ((PairReaxFFKokkos*) reaxff)->PackBondBuffer(k_buf,nbuf_local); buf[0] = nlocal; // Receive information from buffer for output @@ -99,12 +99,12 @@ void FixReaxCBondsKokkos::Output_ReaxC_Bonds(bigint /*ntimestep*/, FILE * /*fp*/ /* ---------------------------------------------------------------------- */ -double FixReaxCBondsKokkos::memory_usage() +double FixReaxFFBondsKokkos::memory_usage() { double bytes; bytes = nbuf*sizeof(double); - // These are accounted for in PairReaxCKokkos: + // These are accounted for in PairReaxFFKokkos: //bytes += nmax*sizeof(int); //bytes += 1.0*nmax*MAXREAXBOND*sizeof(double); //bytes += 1.0*nmax*MAXREAXBOND*sizeof(int); diff --git a/src/KOKKOS/fix_reaxc_bonds_kokkos.h b/src/KOKKOS/fix_reaxff_bonds_kokkos.h similarity index 59% rename from src/KOKKOS/fix_reaxc_bonds_kokkos.h rename to src/KOKKOS/fix_reaxff_bonds_kokkos.h index 8c1bb9bef9..b39dfa3c17 100644 --- a/src/KOKKOS/fix_reaxc_bonds_kokkos.h +++ b/src/KOKKOS/fix_reaxff_bonds_kokkos.h @@ -14,29 +14,32 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(reax/c/bonds/kk,FixReaxCBondsKokkos); -FixStyle(reax/c/bonds/kk/device,FixReaxCBondsKokkos); -FixStyle(reax/c/bonds/kk/host,FixReaxCBondsKokkos); +FixStyle(reaxff/bonds/kk,FixReaxFFBondsKokkos); +FixStyle(reaxff/bonds/kk/device,FixReaxFFBondsKokkos); +FixStyle(reaxff/bonds/kk/host,FixReaxFFBondsKokkos); +FixStyle(reax/c/bonds/kk,FixReaxFFBondsKokkos); +FixStyle(reax/c/bonds/kk/device,FixReaxFFBondsKokkos); +FixStyle(reax/c/bonds/kk/host,FixReaxFFBondsKokkos); // clang-format on #else -#ifndef LMP_FIX_REAXC_BONDS_KOKKOS_H -#define LMP_FIX_REAXC_BONDS_KOKKOS_H +#ifndef LMP_FIX_REAXFF_BONDS_KOKKOS_H +#define LMP_FIX_REAXFF_BONDS_KOKKOS_H -#include "fix_reaxc_bonds.h" +#include "fix_reaxff_bonds.h" #include "kokkos_type.h" namespace LAMMPS_NS { -class FixReaxCBondsKokkos : public FixReaxCBonds { +class FixReaxFFBondsKokkos : public FixReaxFFBonds { public: - FixReaxCBondsKokkos(class LAMMPS *, int, char **); - virtual ~FixReaxCBondsKokkos(); + FixReaxFFBondsKokkos(class LAMMPS *, int, char **); + virtual ~FixReaxFFBondsKokkos(); void init(); private: int nbuf; - void Output_ReaxC_Bonds(bigint, FILE *); + void Output_ReaxFF_Bonds(); double memory_usage(); }; } diff --git a/src/KOKKOS/fix_reaxc_species_kokkos.cpp b/src/KOKKOS/fix_reaxff_species_kokkos.cpp similarity index 82% rename from src/KOKKOS/fix_reaxc_species_kokkos.cpp rename to src/KOKKOS/fix_reaxff_species_kokkos.cpp index 85cd3b23ba..d3d913eda8 100644 --- a/src/KOKKOS/fix_reaxc_species_kokkos.cpp +++ b/src/KOKKOS/fix_reaxff_species_kokkos.cpp @@ -16,27 +16,29 @@ Contributing authors: Stan Moore (Sandia) ------------------------------------------------------------------------- */ -#include "fix_reaxc_species_kokkos.h" +#include "fix_reaxff_species_kokkos.h" + #include "atom.h" -#include "fix_ave_atom.h" -#include "reaxc_defs.h" -#include "pair_reaxc_kokkos.h" -#include "neigh_list.h" -#include "neigh_request.h" +#include "atom_masks.h" #include "comm.h" +#include "error.h" #include "force.h" #include "input.h" #include "memory_kokkos.h" -#include "error.h" -#include "atom_masks.h" +#include "neigh_list.h" +#include "neigh_request.h" + +#include "fix_ave_atom.h" +#include "pair_reaxff_kokkos.h" +#include "reaxff_defs.h" using namespace LAMMPS_NS; using namespace FixConst; /* ---------------------------------------------------------------------- */ -FixReaxCSpeciesKokkos::FixReaxCSpeciesKokkos(LAMMPS *lmp, int narg, char **arg) : - FixReaxCSpecies(lmp, narg, arg) +FixReaxFFSpeciesKokkos::FixReaxFFSpeciesKokkos(LAMMPS *lmp, int narg, char **arg) : + FixReaxFFSpecies(lmp, narg, arg) { kokkosable = 1; atomKK = (AtomKokkos *) atom; @@ -49,25 +51,25 @@ FixReaxCSpeciesKokkos::FixReaxCSpeciesKokkos(LAMMPS *lmp, int narg, char **arg) /* ---------------------------------------------------------------------- */ -FixReaxCSpeciesKokkos::~FixReaxCSpeciesKokkos() +FixReaxFFSpeciesKokkos::~FixReaxFFSpeciesKokkos() { } /* ---------------------------------------------------------------------- */ -void FixReaxCSpeciesKokkos::init() +void FixReaxFFSpeciesKokkos::init() { - Pair* pair_kk = force->pair_match("reax/c/kk",0); - if (pair_kk == nullptr) error->all(FLERR,"Cannot use fix reax/c/species/kk without " - "pair_style reax/c/kk"); + Pair* pair_kk = force->pair_match("^reax../kk",0); + if (pair_kk == nullptr) error->all(FLERR,"Cannot use fix reaxff/species/kk without " + "pair_style reaxff/kk"); - FixReaxCSpecies::init(); + FixReaxFFSpecies::init(); } /* ---------------------------------------------------------------------- */ -void FixReaxCSpeciesKokkos::FindMolecule() +void FixReaxFFSpeciesKokkos::FindMolecule() { int i,j,ii,jj,inum,itype,jtype,loop,looptot; int change,done,anychange; @@ -75,14 +77,14 @@ void FixReaxCSpeciesKokkos::FindMolecule() double bo_tmp,bo_cut; double **spec_atom = f_SPECBOND->array_atom; - inum = reaxc->list->inum; + inum = reaxff->list->inum; typename ArrayTypes::t_int_1d ilist; - if (reaxc->execution_space == Host) { - NeighListKokkos* k_list = static_cast*>(reaxc->list); + if (reaxff->execution_space == Host) { + NeighListKokkos* k_list = static_cast*>(reaxff->list); k_list->k_ilist.sync(); ilist = k_list->k_ilist.h_view; } else { - NeighListKokkos* k_list = static_cast*>(reaxc->list); + NeighListKokkos* k_list = static_cast*>(reaxff->list); k_list->k_ilist.sync(); ilist = k_list->k_ilist.h_view; } @@ -114,7 +116,7 @@ void FixReaxCSpeciesKokkos::FindMolecule() itype = atom->type[i]; for (jj = 0; jj < MAXSPECBOND; jj++) { - j = reaxc->tmpid[i][jj]; + j = reaxff->tmpid[i][jj]; if ((j == 0) && (j < i)) continue; if (!(mask[j] & groupbit)) continue; diff --git a/src/KOKKOS/fix_reaxc_species_kokkos.h b/src/KOKKOS/fix_reaxff_species_kokkos.h similarity index 58% rename from src/KOKKOS/fix_reaxc_species_kokkos.h rename to src/KOKKOS/fix_reaxff_species_kokkos.h index 1a5f204132..ad9d02319d 100644 --- a/src/KOKKOS/fix_reaxc_species_kokkos.h +++ b/src/KOKKOS/fix_reaxff_species_kokkos.h @@ -14,25 +14,28 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(reax/c/species/kk,FixReaxCSpeciesKokkos); -FixStyle(reax/c/species/kk/device,FixReaxCSpeciesKokkos); -FixStyle(reax/c/species/kk/host,FixReaxCSpeciesKokkos); +FixStyle(reaxff/species/kk,FixReaxFFSpeciesKokkos); +FixStyle(reaxff/species/kk/device,FixReaxFFSpeciesKokkos); +FixStyle(reaxff/species/kk/host,FixReaxFFSpeciesKokkos); +FixStyle(reax/c/species/kk,FixReaxFFSpeciesKokkos); +FixStyle(reax/c/species/kk/device,FixReaxFFSpeciesKokkos); +FixStyle(reax/c/species/kk/host,FixReaxFFSpeciesKokkos); // clang-format on #else -#ifndef LMP_FIX_REAXC_SPECIES_KOKKOS_H -#define LMP_FIX_REAXC_SPECIES_KOKKOS_H +#ifndef LMP_FIX_REAXFF_SPECIES_KOKKOS_H +#define LMP_FIX_REAXFF_SPECIES_KOKKOS_H -#include "fix_reaxc_species.h" +#include "fix_reaxff_species.h" #define BUFLEN 1000 namespace LAMMPS_NS { -class FixReaxCSpeciesKokkos : public FixReaxCSpecies { +class FixReaxFFSpeciesKokkos : public FixReaxFFSpecies { public: - FixReaxCSpeciesKokkos(class LAMMPS *, int, char **); - virtual ~FixReaxCSpeciesKokkos(); + FixReaxFFSpeciesKokkos(class LAMMPS *, int, char **); + virtual ~FixReaxFFSpeciesKokkos(); void init(); private: diff --git a/src/KOKKOS/pair_reaxc_kokkos.cpp b/src/KOKKOS/pair_reaxff_kokkos.cpp similarity index 84% rename from src/KOKKOS/pair_reaxc_kokkos.cpp rename to src/KOKKOS/pair_reaxff_kokkos.cpp index de707fba3b..aac0229f87 100644 --- a/src/KOKKOS/pair_reaxc_kokkos.cpp +++ b/src/KOKKOS/pair_reaxff_kokkos.cpp @@ -16,7 +16,7 @@ Contributing author: Ray Shan (SNL), Stan Moore (SNL) ------------------------------------------------------------------------- */ -#include "pair_reaxc_kokkos.h" +#include "pair_reaxff_kokkos.h" #include "atom_kokkos.h" #include "atom_masks.h" @@ -28,23 +28,23 @@ #include "math_special.h" #include "neigh_request.h" #include "neighbor.h" -#include "reaxc_defs.h" -#include "reaxc_lookup.h" -#include "reaxc_tool_box.h" + +#include "reaxff_api.h" #include - #define TEAMSIZE 128 /* ---------------------------------------------------------------------- */ +using namespace ReaxFF; + namespace LAMMPS_NS { using namespace MathConst; using namespace MathSpecial; template -PairReaxCKokkos::PairReaxCKokkos(LAMMPS *lmp) : PairReaxC(lmp) +PairReaxFFKokkos::PairReaxFFKokkos(LAMMPS *lmp) : PairReaxFF(lmp) { respa_enable = 0; @@ -73,7 +73,7 @@ PairReaxCKokkos::PairReaxCKokkos(LAMMPS *lmp) : PairReaxC(lmp) /* ---------------------------------------------------------------------- */ template -PairReaxCKokkos::~PairReaxCKokkos() +PairReaxFFKokkos::~PairReaxFFKokkos() { if (copymode) return; @@ -100,28 +100,28 @@ PairReaxCKokkos::~PairReaxCKokkos() /* ---------------------------------------------------------------------- */ template -void PairReaxCKokkos::allocate() +void PairReaxFFKokkos::allocate() { int n = atom->ntypes; k_params_sing = Kokkos::DualView - ("PairReaxC::params_sing",n+1); + ("PairReaxFF::params_sing",n+1); paramssing = k_params_sing.template view(); k_params_twbp = Kokkos::DualView - ("PairReaxC::params_twbp",n+1,n+1); + ("PairReaxFF::params_twbp",n+1,n+1); paramstwbp = k_params_twbp.template view(); k_params_thbp = Kokkos::DualView - ("PairReaxC::params_thbp",n+1,n+1,n+1); + ("PairReaxFF::params_thbp",n+1,n+1,n+1); paramsthbp = k_params_thbp.template view(); k_params_fbp = Kokkos::DualView - ("PairReaxC::params_fbp",n+1,n+1,n+1,n+1); + ("PairReaxFF::params_fbp",n+1,n+1,n+1,n+1); paramsfbp = k_params_fbp.template view(); k_params_hbp = Kokkos::DualView - ("PairReaxC::params_hbp",n+1,n+1,n+1); + ("PairReaxFF::params_hbp",n+1,n+1,n+1); paramshbp = k_params_hbp.template view(); k_tap = DAT::tdual_ffloat_1d("pair:tap",8); @@ -135,11 +135,11 @@ void PairReaxCKokkos::allocate() ------------------------------------------------------------------------- */ template -void PairReaxCKokkos::init_style() +void PairReaxFFKokkos::init_style() { - PairReaxC::init_style(); - if (fix_reax) modify->delete_fix(fix_id); // not needed in the Kokkos version - fix_reax = nullptr; + PairReaxFF::init_style(); + if (fix_reaxff) modify->delete_fix(fix_id); // not needed in the Kokkos version + fix_reaxff = nullptr; // irequest = neigh request made by parent class @@ -157,7 +157,7 @@ void PairReaxCKokkos::init_style() neighbor->requests[irequest]->half = 1; neighbor->requests[irequest]->ghost = 1; } else { - error->all(FLERR,"Must use half neighbor list with pair style reax/c/kk"); + error->all(FLERR,"Must use half neighbor list with pair style reaxff/kk"); } allocate(); @@ -168,21 +168,21 @@ void PairReaxCKokkos::init_style() /* ---------------------------------------------------------------------- */ template -void PairReaxCKokkos::setup() +void PairReaxFFKokkos::setup() { int i,j,k,m; int n = atom->ntypes; // general parameters for (i = 0; i < 39; i ++) - gp[i] = system->reax_param.gp.l[i]; + gp[i] = api->system->reax_param.gp.l[i]; p_boc1 = gp[0]; p_boc2 = gp[1]; // vdw parameters - vdwflag = system->reax_param.gp.vdw_type; - lgflag = control->lgflag; + vdwflag = api->system->reax_param.gp.vdw_type; + lgflag = api->control->lgflag; // atom, bond, angle, dihedral, H-bond specific parameters two_body_parameters *twbp; @@ -202,38 +202,38 @@ void PairReaxCKokkos::setup() if (map[i] == -1) continue; // general - k_params_sing.h_view(i).mass = system->reax_param.sbp[map[i]].mass; + k_params_sing.h_view(i).mass = api->system->reax_param.sbp[map[i]].mass; // polarization - k_params_sing.h_view(i).chi = system->reax_param.sbp[map[i]].chi; - k_params_sing.h_view(i).eta = system->reax_param.sbp[map[i]].eta; + k_params_sing.h_view(i).chi = api->system->reax_param.sbp[map[i]].chi; + k_params_sing.h_view(i).eta = api->system->reax_param.sbp[map[i]].eta; // bond order - k_params_sing.h_view(i).r_s = system->reax_param.sbp[map[i]].r_s; - k_params_sing.h_view(i).r_pi = system->reax_param.sbp[map[i]].r_pi; - k_params_sing.h_view(i).r_pi2 = system->reax_param.sbp[map[i]].r_pi_pi; - k_params_sing.h_view(i).valency = system->reax_param.sbp[map[i]].valency; - k_params_sing.h_view(i).valency_val = system->reax_param.sbp[map[i]].valency_val; - k_params_sing.h_view(i).valency_boc = system->reax_param.sbp[map[i]].valency_boc; - k_params_sing.h_view(i).valency_e = system->reax_param.sbp[map[i]].valency_e; - k_params_sing.h_view(i).nlp_opt = system->reax_param.sbp[map[i]].nlp_opt; + k_params_sing.h_view(i).r_s = api->system->reax_param.sbp[map[i]].r_s; + k_params_sing.h_view(i).r_pi = api->system->reax_param.sbp[map[i]].r_pi; + k_params_sing.h_view(i).r_pi2 = api->system->reax_param.sbp[map[i]].r_pi_pi; + k_params_sing.h_view(i).valency = api->system->reax_param.sbp[map[i]].valency; + k_params_sing.h_view(i).valency_val = api->system->reax_param.sbp[map[i]].valency_val; + k_params_sing.h_view(i).valency_boc = api->system->reax_param.sbp[map[i]].valency_boc; + k_params_sing.h_view(i).valency_e = api->system->reax_param.sbp[map[i]].valency_e; + k_params_sing.h_view(i).nlp_opt = api->system->reax_param.sbp[map[i]].nlp_opt; // multibody - k_params_sing.h_view(i).p_lp2 = system->reax_param.sbp[map[i]].p_lp2; - k_params_sing.h_view(i).p_ovun2 = system->reax_param.sbp[map[i]].p_ovun2; - k_params_sing.h_view(i).p_ovun5 = system->reax_param.sbp[map[i]].p_ovun5; + k_params_sing.h_view(i).p_lp2 = api->system->reax_param.sbp[map[i]].p_lp2; + k_params_sing.h_view(i).p_ovun2 = api->system->reax_param.sbp[map[i]].p_ovun2; + k_params_sing.h_view(i).p_ovun5 = api->system->reax_param.sbp[map[i]].p_ovun5; // angular - k_params_sing.h_view(i).p_val3 = system->reax_param.sbp[map[i]].p_val3; - k_params_sing.h_view(i).p_val5 = system->reax_param.sbp[map[i]].p_val5; + k_params_sing.h_view(i).p_val3 = api->system->reax_param.sbp[map[i]].p_val3; + k_params_sing.h_view(i).p_val5 = api->system->reax_param.sbp[map[i]].p_val5; // hydrogen bond - k_params_sing.h_view(i).p_hbond = system->reax_param.sbp[map[i]].p_hbond; + k_params_sing.h_view(i).p_hbond = api->system->reax_param.sbp[map[i]].p_hbond; for (j = 1; j <= n; j++) { if (map[j] == -1) continue; - twbp = &(system->reax_param.tbp[map[i]][map[j]]); + twbp = &(api->system->reax_param.tbp[map[i]][map[j]]); // vdW k_params_twbp.h_view(i,j).gamma = twbp->gamma; @@ -277,7 +277,7 @@ void PairReaxCKokkos::setup() if (map[k] == -1) continue; // Angular - thbh = &(system->reax_param.thbp[map[i]][map[j]][map[k]]); + thbh = &(api->system->reax_param.thbp[map[i]][map[j]][map[k]]); thbp = &(thbh->prm[0]); k_params_thbp.h_view(i,j,k).cnt = thbh->cnt; k_params_thbp.h_view(i,j,k).theta_00 = thbp->theta_00; @@ -289,7 +289,7 @@ void PairReaxCKokkos::setup() k_params_thbp.h_view(i,j,k).p_coa1 = thbp->p_coa1; // Hydrogen Bond - hbp = &(system->reax_param.hbp[map[i]][map[j]][map[k]]); + hbp = &(api->system->reax_param.hbp[map[i]][map[j]][map[k]]); k_params_hbp.h_view(i,j,k).p_hb1 = hbp->p_hb1; k_params_hbp.h_view(i,j,k).p_hb2 = hbp->p_hb2; k_params_hbp.h_view(i,j,k).p_hb3 = hbp->p_hb3; @@ -299,7 +299,7 @@ void PairReaxCKokkos::setup() if (map[m] == -1) continue; // Torsion - fbh = &(system->reax_param.fbp[map[i]][map[j]][map[k]][map[m]]); + fbh = &(api->system->reax_param.fbp[map[i]][map[j]][map[k]][map[m]]); fbp = &(fbh->prm[0]); k_params_fbp.h_view(i,j,k,m).p_tor1 = fbp->p_tor1; k_params_fbp.h_view(i,j,k,m).p_cot1 = fbp->p_cot1; @@ -317,13 +317,13 @@ void PairReaxCKokkos::setup() k_params_hbp.template modify(); // cutoffs - cut_nbsq = control->nonb_cut * control->nonb_cut; - cut_hbsq = control->hbond_cut * control->hbond_cut; - cut_bosq = control->bond_cut * control->bond_cut; + cut_nbsq = api->control->nonb_cut * api->control->nonb_cut; + cut_hbsq = api->control->hbond_cut * api->control->hbond_cut; + cut_bosq = api->control->bond_cut * api->control->bond_cut; // bond order cutoffs bo_cut = 0.01 * gp[29]; - thb_cut = control->thb_cut; + thb_cut = api->control->thb_cut; thb_cutsq = 0.000010; //thb_cut*thb_cut; if (atom->nmax > nmax) { @@ -335,26 +335,24 @@ void PairReaxCKokkos::setup() /* ---------------------------------------------------------------------- */ template -void PairReaxCKokkos::init_md() +void PairReaxFFKokkos::init_md() { // init_taper() F_FLOAT d1, d7, swa, swa2, swa3, swb, swb2, swb3; - LR_lookup_table ** & LR = system->LR; + LR_lookup_table ** & LR = api->system->LR; - swa = control->nonb_low; - swb = control->nonb_cut; - enobondsflag = control->enobondsflag; + swa = api->control->nonb_low; + swb = api->control->nonb_cut; + enobondsflag = api->control->enobondsflag; - if (fabs(swa) > 0.01 ) + if (fabs(swa) > 0.01) error->warning(FLERR,"Warning: non-zero lower Taper-radius cutoff"); if (swb < 0) error->one(FLERR,"Negative upper Taper-radius cutoff"); - else if (swb < 5) { - char str[128]; - sprintf(str,"Warning: very low Taper-radius cutoff: %f\n", swb); - error->one(FLERR,str); - } + else if (swb < 5) + error->one(FLERR,fmt::format("Warning: very low Taper-radius cutoff: " + "{}\n", swb)); d1 = swb - swa; d7 = powint(d1,7); @@ -366,18 +364,18 @@ void PairReaxCKokkos::init_md() k_tap.h_view(7) = 20.0/d7; k_tap.h_view(6) = -70.0 * (swa + swb) / d7; k_tap.h_view(5) = 84.0 * (swa2 + 3.0*swa*swb + swb2) / d7; - k_tap.h_view(4) = -35.0 * (swa3 + 9.0*swa2*swb + 9.0*swa*swb2 + swb3 ) / d7; - k_tap.h_view(3) = 140.0 * (swa3*swb + 3.0*swa2*swb2 + swa*swb3 ) / d7; + k_tap.h_view(4) = -35.0 * (swa3 + 9.0*swa2*swb + 9.0*swa*swb2 + swb3) / d7; + k_tap.h_view(3) = 140.0 * (swa3*swb + 3.0*swa2*swb2 + swa*swb3) / d7; k_tap.h_view(2) =-210.0 * (swa3*swb2 + swa2*swb3) / d7; k_tap.h_view(1) = 140.0 * swa3 * swb3 / d7; k_tap.h_view(0) = (-35.0*swa3*swb2*swb2 + 21.0*swa2*swb3*swb2 - - 7.0*swa*swb3*swb3 + swb3*swb3*swb ) / d7; + 7.0*swa*swb3*swb3 + swb3*swb3*swb) / d7; k_tap.template modify(); k_tap.template sync(); - if (control->tabulate) { + if (api->control->tabulate) { int ntypes = atom->ntypes; Init_Lookup_Tables(); @@ -432,14 +430,14 @@ void PairReaxCKokkos::init_md() /* ---------------------------------------------------------------------- */ template -int PairReaxCKokkos::Init_Lookup_Tables() +int PairReaxFFKokkos::Init_Lookup_Tables() { int i, j, r; int num_atom_types; double dr; double *h, *fh, *fvdw, *fele, *fCEvd, *fCEclmb; double v0_vdw, v0_ele, vlast_vdw, vlast_ele; - LR_lookup_table ** & LR = system->LR; + LR_lookup_table ** & LR = api->system->LR; /* initializations */ v0_vdw = 0; @@ -448,49 +446,49 @@ int PairReaxCKokkos::Init_Lookup_Tables() vlast_ele = 0; num_atom_types = atom->ntypes; - dr = control->nonb_cut / control->tabulate; + dr = api->control->nonb_cut / api->control->tabulate; h = (double*) - smalloc( control->error_ptr, (control->tabulate+2) * sizeof(double), "lookup:h"); + smalloc(api->control->error_ptr, (api->control->tabulate+2) * sizeof(double), "lookup:h"); fh = (double*) - smalloc( control->error_ptr, (control->tabulate+2) * sizeof(double), "lookup:fh"); + smalloc(api->control->error_ptr, (api->control->tabulate+2) * sizeof(double), "lookup:fh"); fvdw = (double*) - smalloc( control->error_ptr, (control->tabulate+2) * sizeof(double), "lookup:fvdw"); + smalloc(api->control->error_ptr, (api->control->tabulate+2) * sizeof(double), "lookup:fvdw"); fCEvd = (double*) - smalloc( control->error_ptr, (control->tabulate+2) * sizeof(double), "lookup:fCEvd"); + smalloc(api->control->error_ptr, (api->control->tabulate+2) * sizeof(double), "lookup:fCEvd"); fele = (double*) - smalloc( control->error_ptr, (control->tabulate+2) * sizeof(double), "lookup:fele"); + smalloc(api->control->error_ptr, (api->control->tabulate+2) * sizeof(double), "lookup:fele"); fCEclmb = (double*) - smalloc( control->error_ptr, (control->tabulate+2) * sizeof(double), "lookup:fCEclmb"); + smalloc(api->control->error_ptr, (api->control->tabulate+2) * sizeof(double), "lookup:fCEclmb"); LR = (LR_lookup_table**) - scalloc( control->error_ptr, num_atom_types+1, sizeof(LR_lookup_table*), "lookup:LR"); + scalloc(api->control->error_ptr, num_atom_types+1, sizeof(LR_lookup_table*), "lookup:LR"); for (i = 0; i < num_atom_types+1; ++i) LR[i] = (LR_lookup_table*) - scalloc( control->error_ptr, num_atom_types+1, sizeof(LR_lookup_table), "lookup:LR[i]"); + scalloc(api->control->error_ptr, num_atom_types+1, sizeof(LR_lookup_table), "lookup:LR[i]"); for (i = 1; i <= num_atom_types; ++i) { for (j = i; j <= num_atom_types; ++j) { LR[i][j].xmin = 0; - LR[i][j].xmax = control->nonb_cut; - LR[i][j].n = control->tabulate + 2; + LR[i][j].xmax = api->control->nonb_cut; + LR[i][j].n = api->control->tabulate + 2; LR[i][j].dx = dr; - LR[i][j].inv_dx = control->tabulate / control->nonb_cut; + LR[i][j].inv_dx = api->control->tabulate / api->control->nonb_cut; LR[i][j].y = (LR_data*) - smalloc( control->error_ptr, LR[i][j].n * sizeof(LR_data), "lookup:LR[i,j].y"); + smalloc(api->control->error_ptr, LR[i][j].n * sizeof(LR_data), "lookup:LR[i,j].y"); LR[i][j].H = (cubic_spline_coef*) - smalloc( control->error_ptr, LR[i][j].n*sizeof(cubic_spline_coef),"lookup:LR[i,j].H"); + smalloc(api->control->error_ptr, LR[i][j].n*sizeof(cubic_spline_coef),"lookup:LR[i,j].H"); LR[i][j].vdW = (cubic_spline_coef*) - smalloc( control->error_ptr, LR[i][j].n*sizeof(cubic_spline_coef),"lookup:LR[i,j].vdW"); + smalloc(api->control->error_ptr, LR[i][j].n*sizeof(cubic_spline_coef),"lookup:LR[i,j].vdW"); LR[i][j].CEvd = (cubic_spline_coef*) - smalloc( control->error_ptr, LR[i][j].n*sizeof(cubic_spline_coef),"lookup:LR[i,j].CEvd"); + smalloc(api->control->error_ptr, LR[i][j].n*sizeof(cubic_spline_coef),"lookup:LR[i,j].CEvd"); LR[i][j].ele = (cubic_spline_coef*) - smalloc( control->error_ptr, LR[i][j].n*sizeof(cubic_spline_coef),"lookup:LR[i,j].ele"); + smalloc(api->control->error_ptr, LR[i][j].n*sizeof(cubic_spline_coef),"lookup:LR[i,j].ele"); LR[i][j].CEclmb = (cubic_spline_coef*) - smalloc( control->error_ptr, LR[i][j].n*sizeof(cubic_spline_coef), + smalloc(api->control->error_ptr, LR[i][j].n*sizeof(cubic_spline_coef), "lookup:LR[i,j].CEclmb"); - for (r = 1; r <= control->tabulate; ++r) { - LR_vdW_Coulomb(i, j, r * dr, &(LR[i][j].y[r]) ); + for (r = 1; r <= api->control->tabulate; ++r) { + LR_vdW_Coulomb(i, j, r * dr, &(LR[i][j].y[r])); h[r] = LR[i][j].dx; fh[r] = LR[i][j].y[r].H; fvdw[r] = LR[i][j].y[r].e_vdW; @@ -511,20 +509,20 @@ int PairReaxCKokkos::Init_Lookup_Tables() vlast_vdw = fCEvd[r-1]; vlast_ele = fele[r-1]; - Natural_Cubic_Spline( control->error_ptr, &h[1], &fh[1], - &(LR[i][j].H[1]), control->tabulate+1 ); + Natural_Cubic_Spline(api->control->error_ptr, &h[1], &fh[1], + &(LR[i][j].H[1]), api->control->tabulate+1); - Complete_Cubic_Spline( control->error_ptr, &h[1], &fvdw[1], v0_vdw, vlast_vdw, - &(LR[i][j].vdW[1]), control->tabulate+1 ); + Complete_Cubic_Spline(api->control->error_ptr, &h[1], &fvdw[1], v0_vdw, vlast_vdw, + &(LR[i][j].vdW[1]), api->control->tabulate+1); - Natural_Cubic_Spline( control->error_ptr, &h[1], &fCEvd[1], - &(LR[i][j].CEvd[1]), control->tabulate+1 ); + Natural_Cubic_Spline(api->control->error_ptr, &h[1], &fCEvd[1], + &(LR[i][j].CEvd[1]), api->control->tabulate+1); - Complete_Cubic_Spline( control->error_ptr, &h[1], &fele[1], v0_ele, vlast_ele, - &(LR[i][j].ele[1]), control->tabulate+1 ); + Complete_Cubic_Spline(api->control->error_ptr, &h[1], &fele[1], v0_ele, vlast_ele, + &(LR[i][j].ele[1]), api->control->tabulate+1); - Natural_Cubic_Spline( control->error_ptr, &h[1], &fCEclmb[1], - &(LR[i][j].CEclmb[1]), control->tabulate+1 ); + Natural_Cubic_Spline(api->control->error_ptr, &h[1], &fCEclmb[1], + &(LR[i][j].CEclmb[1]), api->control->tabulate+1); } } free(h); @@ -540,11 +538,11 @@ int PairReaxCKokkos::Init_Lookup_Tables() /* ---------------------------------------------------------------------- */ template -void PairReaxCKokkos::Deallocate_Lookup_Tables() +void PairReaxFFKokkos::Deallocate_Lookup_Tables() { int i, j; int ntypes; - LR_lookup_table ** & LR = system->LR; + LR_lookup_table ** & LR = api->system->LR; ntypes = atom->ntypes; @@ -553,25 +551,25 @@ void PairReaxCKokkos::Deallocate_Lookup_Tables() for (j = i; j <= ntypes; ++j) { if (map[i] == -1) continue; if (LR[i][j].n) { - sfree( control->error_ptr, LR[i][j].y, "LR[i,j].y" ); - sfree( control->error_ptr, LR[i][j].H, "LR[i,j].H" ); - sfree( control->error_ptr, LR[i][j].vdW, "LR[i,j].vdW" ); - sfree( control->error_ptr, LR[i][j].CEvd, "LR[i,j].CEvd" ); - sfree( control->error_ptr, LR[i][j].ele, "LR[i,j].ele" ); - sfree( control->error_ptr, LR[i][j].CEclmb, "LR[i,j].CEclmb" ); + sfree(api->control->error_ptr, LR[i][j].y, "LR[i,j].y"); + sfree(api->control->error_ptr, LR[i][j].H, "LR[i,j].H"); + sfree(api->control->error_ptr, LR[i][j].vdW, "LR[i,j].vdW"); + sfree(api->control->error_ptr, LR[i][j].CEvd, "LR[i,j].CEvd"); + sfree(api->control->error_ptr, LR[i][j].ele, "LR[i,j].ele"); + sfree(api->control->error_ptr, LR[i][j].CEclmb, "LR[i,j].CEclmb"); } } - sfree( control->error_ptr, LR[i], "LR[i]" ); + sfree(api->control->error_ptr, LR[i], "LR[i]"); } - sfree( control->error_ptr, LR, "LR" ); + sfree(api->control->error_ptr, LR, "LR"); } /* ---------------------------------------------------------------------- */ template -void PairReaxCKokkos::LR_vdW_Coulomb( int i, int j, double r_ij, LR_data *lr ) +void PairReaxFFKokkos::LR_vdW_Coulomb(int i, int j, double r_ij, LR_data *lr) { - double p_vdW1 = system->reax_param.gp.l[28]; + double p_vdW1 = api->system->reax_param.gp.l[28]; double p_vdW1i = 1.0 / p_vdW1; double powr_vdW1, powgi_vdW1; double tmp, fn13, exp1, exp2; @@ -581,7 +579,7 @@ void PairReaxCKokkos::LR_vdW_Coulomb( int i, int j, double r_ij, LR_ double e_lg, de_lg, r_ij5, r_ij6, re6; two_body_parameters *twbp; - twbp = &(system->reax_param.tbp[map[i]][map[j]]); + twbp = &(api->system->reax_param.tbp[map[i]][map[j]]); e_core = 0; de_core = 0; e_lg = de_lg = 0.0; @@ -603,32 +601,32 @@ void PairReaxCKokkos::LR_vdW_Coulomb( int i, int j, double r_ij, LR_ dTap += k_tap.h_view[1]/r_ij; /*vdWaals Calculations*/ - if (system->reax_param.gp.vdw_type==1 || system->reax_param.gp.vdw_type==3) + if (api->system->reax_param.gp.vdw_type==1 || api->system->reax_param.gp.vdw_type==3) { // shielding powr_vdW1 = pow(r_ij, p_vdW1); - powgi_vdW1 = pow( 1.0 / twbp->gamma_w, p_vdW1); + powgi_vdW1 = pow(1.0 / twbp->gamma_w, p_vdW1); - fn13 = pow( powr_vdW1 + powgi_vdW1, p_vdW1i ); - exp1 = exp( twbp->alpha * (1.0 - fn13 / twbp->r_vdW) ); - exp2 = exp( 0.5 * twbp->alpha * (1.0 - fn13 / twbp->r_vdW) ); + fn13 = pow(powr_vdW1 + powgi_vdW1, p_vdW1i); + exp1 = exp(twbp->alpha * (1.0 - fn13 / twbp->r_vdW)); + exp2 = exp(0.5 * twbp->alpha * (1.0 - fn13 / twbp->r_vdW)); lr->e_vdW = Tap * twbp->D * (exp1 - 2.0 * exp2); - dfn13 = pow( powr_vdW1 + powgi_vdW1, p_vdW1i-1.0) * pow(r_ij, p_vdW1-2.0); + dfn13 = pow(powr_vdW1 + powgi_vdW1, p_vdW1i-1.0) * pow(r_ij, p_vdW1-2.0); lr->CEvd = dTap * twbp->D * (exp1 - 2.0 * exp2) - Tap * twbp->D * (twbp->alpha / twbp->r_vdW) * (exp1 - exp2) * dfn13; } else { // no shielding - exp1 = exp( twbp->alpha * (1.0 - r_ij / twbp->r_vdW) ); - exp2 = exp( 0.5 * twbp->alpha * (1.0 - r_ij / twbp->r_vdW) ); + exp1 = exp(twbp->alpha * (1.0 - r_ij / twbp->r_vdW)); + exp2 = exp(0.5 * twbp->alpha * (1.0 - r_ij / twbp->r_vdW)); lr->e_vdW = Tap * twbp->D * (exp1 - 2.0 * exp2); lr->CEvd = dTap * twbp->D * (exp1 - 2.0 * exp2) - Tap * twbp->D * (twbp->alpha / twbp->r_vdW) * (exp1 - exp2) / r_ij; } - if (system->reax_param.gp.vdw_type==2 || system->reax_param.gp.vdw_type==3) + if (api->system->reax_param.gp.vdw_type==2 || api->system->reax_param.gp.vdw_type==3) { // inner wall e_core = twbp->ecore * exp(twbp->acore * (1.0-(r_ij/twbp->rcore))); lr->e_vdW += Tap * e_core; @@ -637,14 +635,14 @@ void PairReaxCKokkos::LR_vdW_Coulomb( int i, int j, double r_ij, LR_ lr->CEvd += dTap * e_core + Tap * de_core / r_ij; // lg correction, only if lgvdw is yes - if (control->lgflag) { - r_ij5 = powint( r_ij, 5 ); - r_ij6 = powint( r_ij, 6 ); - re6 = powint( twbp->lgre, 6 ); - e_lg = -(twbp->lgcij/( r_ij6 + re6 )); + if (api->control->lgflag) { + r_ij5 = powint(r_ij, 5); + r_ij6 = powint(r_ij, 6); + re6 = powint(twbp->lgre, 6); + e_lg = -(twbp->lgcij/(r_ij6 + re6)); lr->e_vdW += Tap * e_lg; - de_lg = -6.0 * e_lg * r_ij5 / ( r_ij6 + re6 ) ; + de_lg = -6.0 * e_lg * r_ij5 / (r_ij6 + re6) ; lr->CEvd += dTap * e_lg + Tap * de_lg/r_ij; } @@ -652,20 +650,20 @@ void PairReaxCKokkos::LR_vdW_Coulomb( int i, int j, double r_ij, LR_ /* Coulomb calculations */ - dr3gamij_1 = ( r_ij * r_ij * r_ij + twbp->gamma ); - dr3gamij_3 = pow( dr3gamij_1 , 0.33333333333333 ); + dr3gamij_1 = (r_ij * r_ij * r_ij + twbp->gamma); + dr3gamij_3 = pow(dr3gamij_1 , 0.33333333333333); tmp = Tap / dr3gamij_3; lr->H = EV_to_KCALpMOL * tmp; lr->e_ele = C_ele * tmp; - lr->CEclmb = C_ele * ( dTap - Tap * r_ij / dr3gamij_1 ) / dr3gamij_3; + lr->CEclmb = C_ele * (dTap - Tap * r_ij / dr3gamij_1) / dr3gamij_3; } /* ---------------------------------------------------------------------- */ template -void PairReaxCKokkos::compute(int eflag_in, int vflag_in) +void PairReaxFFKokkos::compute(int eflag_in, int vflag_in) { copymode = 1; @@ -726,42 +724,42 @@ void PairReaxCKokkos::compute(int eflag_in, int vflag_in) // Polarization (self) if (neighflag == HALF) { if (evflag) - Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); + Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); else - Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); } else { //if (neighflag == HALFTHREAD) { if (evflag) - Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); + Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); else - Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); } ev_all += ev; pvector[13] = ev.ecoul; // LJ + Coulomb - if (control->tabulate) { + if (api->control->tabulate) { if (neighflag == HALF) { if (evflag) - Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); + Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); else - Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); } else if (neighflag == HALFTHREAD) { if (evflag) - Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); + Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); else - Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); } } else { if (neighflag == HALF) { if (evflag) - Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); + Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); else - Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); } else if (neighflag == HALFTHREAD) { if (evflag) - Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); + Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); else - Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); } } ev_all += ev; @@ -855,34 +853,34 @@ void PairReaxCKokkos::compute(int eflag_in, int vflag_in) // Bond energy if (neighflag == HALF) { if (evflag) - Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); + Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); else - Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); ev_all += ev; pvector[0] = ev.evdwl; } else { //if (neighflag == HALFTHREAD) { if (evflag) - Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); + Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); else - Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); ev_all += ev; pvector[0] = ev.evdwl; } // Multi-body corrections if (neighflag == HALF) { - Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); if (evflag) - Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); + Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); else - Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); ev_all += ev; } else { //if (neighflag == HALFTHREAD) { - Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); if (evflag) - Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); + Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); else - Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); ev_all += ev; } pvector[2] = ev.ereax[0]; @@ -893,15 +891,15 @@ void PairReaxCKokkos::compute(int eflag_in, int vflag_in) // Angular if (neighflag == HALF) { if (evflag) - Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); + Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); else - Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); ev_all += ev; } else { //if (neighflag == HALFTHREAD) { if (evflag) - Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); + Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); else - Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); ev_all += ev; } pvector[4] = ev.ereax[3]; @@ -912,15 +910,15 @@ void PairReaxCKokkos::compute(int eflag_in, int vflag_in) // Torsion if (neighflag == HALF) { if (evflag) - Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); + Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); else - Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); ev_all += ev; } else { //if (neighflag == HALFTHREAD) { if (evflag) - Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); + Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); else - Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); ev_all += ev; } pvector[8] = ev.ereax[6]; @@ -931,15 +929,15 @@ void PairReaxCKokkos::compute(int eflag_in, int vflag_in) if (cut_hbsq > 0.0) { if (neighflag == HALF) { if (evflag) - Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); + Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); else - Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); ev_all += ev; } else { //if (neighflag == HALFTHREAD) { if (evflag) - Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); + Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); else - Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); ev_all += ev; } } @@ -971,9 +969,9 @@ void PairReaxCKokkos::compute(int eflag_in, int vflag_in) //} if (evflag) - Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,ignum),*this,ev); + Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,ignum),*this,ev); else - Kokkos::parallel_for(Kokkos::RangePolicy >(0,ignum),*this); + Kokkos::parallel_for(Kokkos::RangePolicy >(0,ignum),*this); ev_all += ev; pvector[0] += ev.evdwl; } else { //if (neighflag == HALFTHREAD) { @@ -987,9 +985,9 @@ void PairReaxCKokkos::compute(int eflag_in, int vflag_in) //} if (evflag) - Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,ignum),*this,ev); + Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,ignum),*this,ev); else - Kokkos::parallel_for(Kokkos::RangePolicy >(0,ignum),*this); + Kokkos::parallel_for(Kokkos::RangePolicy >(0,ignum),*this); ev_all += ev; pvector[0] += ev.evdwl; } @@ -1051,7 +1049,7 @@ void PairReaxCKokkos::compute(int eflag_in, int vflag_in) template template KOKKOS_INLINE_FUNCTION -void PairReaxCKokkos::operator()(PairReaxComputePolar, const int &ii, EV_FLOAT_REAX& ev) const { +void PairReaxFFKokkos::operator()(PairReaxFFComputePolar, const int &ii, EV_FLOAT_REAX& ev) const { const int i = d_ilist[ii]; const int itype = type(i); @@ -1069,9 +1067,9 @@ void PairReaxCKokkos::operator()(PairReaxComputePolar template KOKKOS_INLINE_FUNCTION -void PairReaxCKokkos::operator()(PairReaxComputePolar, const int &ii) const { +void PairReaxFFKokkos::operator()(PairReaxFFComputePolar, const int &ii) const { EV_FLOAT_REAX ev; - this->template operator()(PairReaxComputePolar(), ii, ev); + this->template operator()(PairReaxFFComputePolar(), ii, ev); } @@ -1080,7 +1078,7 @@ void PairReaxCKokkos::operator()(PairReaxComputePolar template KOKKOS_INLINE_FUNCTION -void PairReaxCKokkos::operator()(PairReaxComputeLJCoulomb, const int &ii, EV_FLOAT_REAX& ev) const { +void PairReaxFFKokkos::operator()(PairReaxFFComputeLJCoulomb, const int &ii, EV_FLOAT_REAX& ev) const { // The f array is duplicated for OpenMP, atomic for CUDA, and neither for Serial @@ -1222,9 +1220,9 @@ void PairReaxCKokkos::operator()(PairReaxComputeLJCoulomb template KOKKOS_INLINE_FUNCTION -void PairReaxCKokkos::operator()(PairReaxComputeLJCoulomb, const int &ii) const { +void PairReaxFFKokkos::operator()(PairReaxFFComputeLJCoulomb, const int &ii) const { EV_FLOAT_REAX ev; - this->template operator()(PairReaxComputeLJCoulomb(), ii, ev); + this->template operator()(PairReaxFFComputeLJCoulomb(), ii, ev); } /* ---------------------------------------------------------------------- */ @@ -1232,7 +1230,7 @@ void PairReaxCKokkos::operator()(PairReaxComputeLJCoulomb template KOKKOS_INLINE_FUNCTION -void PairReaxCKokkos::operator()(PairReaxComputeTabulatedLJCoulomb, const int &ii, EV_FLOAT_REAX& ev) const { +void PairReaxFFKokkos::operator()(PairReaxFFComputeTabulatedLJCoulomb, const int &ii, EV_FLOAT_REAX& ev) const { // The f array is duplicated for OpenMP, atomic for CUDA, and neither for Serial @@ -1279,8 +1277,8 @@ void PairReaxCKokkos::operator()(PairReaxComputeTabulatedLJCoulomb cut_nbsq) continue; const F_FLOAT rij = sqrt(rsq); - const int tmin = MIN( itype, jtype ); - const int tmax = MAX( itype, jtype ); + const int tmin = MIN(itype, jtype); + const int tmax = MAX(itype, jtype); const LR_lookup_table_kk& t = d_LR(tmin,tmax); @@ -1329,84 +1327,84 @@ void PairReaxCKokkos::operator()(PairReaxComputeTabulatedLJCoulomb template KOKKOS_INLINE_FUNCTION -void PairReaxCKokkos::operator()(PairReaxComputeTabulatedLJCoulomb, const int &ii) const { +void PairReaxFFKokkos::operator()(PairReaxFFComputeTabulatedLJCoulomb, const int &ii) const { EV_FLOAT_REAX ev; - this->template operator()(PairReaxComputeTabulatedLJCoulomb(), ii, ev); + this->template operator()(PairReaxFFComputeTabulatedLJCoulomb(), ii, ev); } /* ---------------------------------------------------------------------- */ template -void PairReaxCKokkos::allocate_array() +void PairReaxFFKokkos::allocate_array() { if (cut_hbsq > 0.0) { - d_hb_first = typename AT::t_int_1d("reax/c/kk:hb_first",nmax); - d_hb_num = typename AT::t_int_1d("reax/c/kk:hb_num",nmax); - d_hb_list = typename AT::t_int_1d("reax/c/kk:hb_list",nmax*maxhb); + d_hb_first = typename AT::t_int_1d("reaxff/kk:hb_first",nmax); + d_hb_num = typename AT::t_int_1d("reaxff/kk:hb_num",nmax); + d_hb_list = typename AT::t_int_1d("reaxff/kk:hb_list",nmax*maxhb); } - d_bo_first = typename AT::t_int_1d("reax/c/kk:bo_first",nmax); - d_bo_num = typename AT::t_int_1d("reax/c/kk:bo_num",nmax); - d_bo_list = typename AT::t_int_1d("reax/c/kk:bo_list",nmax*maxbo); + d_bo_first = typename AT::t_int_1d("reaxff/kk:bo_first",nmax); + d_bo_num = typename AT::t_int_1d("reaxff/kk:bo_num",nmax); + d_bo_list = typename AT::t_int_1d("reaxff/kk:bo_list",nmax*maxbo); - d_BO = typename AT::t_ffloat_2d_dl("reax/c/kk:BO",nmax,maxbo); - d_BO_s = typename AT::t_ffloat_2d_dl("reax/c/kk:BO",nmax,maxbo); - d_BO_pi = typename AT::t_ffloat_2d_dl("reax/c/kk:BO_pi",nmax,maxbo); - d_BO_pi2 = typename AT::t_ffloat_2d_dl("reax/c/kk:BO_pi2",nmax,maxbo); + d_BO = typename AT::t_ffloat_2d_dl("reaxff/kk:BO",nmax,maxbo); + d_BO_s = typename AT::t_ffloat_2d_dl("reaxff/kk:BO",nmax,maxbo); + d_BO_pi = typename AT::t_ffloat_2d_dl("reaxff/kk:BO_pi",nmax,maxbo); + d_BO_pi2 = typename AT::t_ffloat_2d_dl("reaxff/kk:BO_pi2",nmax,maxbo); - d_dln_BOp_pix = typename AT::t_ffloat_2d_dl("reax/c/kk:d_dln_BOp_pix",nmax,maxbo); - d_dln_BOp_piy = typename AT::t_ffloat_2d_dl("reax/c/kk:d_dln_BOp_piy",nmax,maxbo); - d_dln_BOp_piz = typename AT::t_ffloat_2d_dl("reax/c/kk:d_dln_BOp_piz",nmax,maxbo); + d_dln_BOp_pix = typename AT::t_ffloat_2d_dl("reaxff/kk:d_dln_BOp_pix",nmax,maxbo); + d_dln_BOp_piy = typename AT::t_ffloat_2d_dl("reaxff/kk:d_dln_BOp_piy",nmax,maxbo); + d_dln_BOp_piz = typename AT::t_ffloat_2d_dl("reaxff/kk:d_dln_BOp_piz",nmax,maxbo); - d_dln_BOp_pi2x = typename AT::t_ffloat_2d_dl("reax/c/kk:d_dln_BOp_pi2x",nmax,maxbo); - d_dln_BOp_pi2y = typename AT::t_ffloat_2d_dl("reax/c/kk:d_dln_BOp_pi2y",nmax,maxbo); - d_dln_BOp_pi2z = typename AT::t_ffloat_2d_dl("reax/c/kk:d_dln_BOp_pi2z",nmax,maxbo); + d_dln_BOp_pi2x = typename AT::t_ffloat_2d_dl("reaxff/kk:d_dln_BOp_pi2x",nmax,maxbo); + d_dln_BOp_pi2y = typename AT::t_ffloat_2d_dl("reaxff/kk:d_dln_BOp_pi2y",nmax,maxbo); + d_dln_BOp_pi2z = typename AT::t_ffloat_2d_dl("reaxff/kk:d_dln_BOp_pi2z",nmax,maxbo); - d_C1dbo = typename AT::t_ffloat_2d_dl("reax/c/kk:d_C1dbo",nmax,maxbo); - d_C2dbo = typename AT::t_ffloat_2d_dl("reax/c/kk:d_C2dbo",nmax,maxbo); - d_C3dbo = typename AT::t_ffloat_2d_dl("reax/c/kk:d_C3dbo",nmax,maxbo); + d_C1dbo = typename AT::t_ffloat_2d_dl("reaxff/kk:d_C1dbo",nmax,maxbo); + d_C2dbo = typename AT::t_ffloat_2d_dl("reaxff/kk:d_C2dbo",nmax,maxbo); + d_C3dbo = typename AT::t_ffloat_2d_dl("reaxff/kk:d_C3dbo",nmax,maxbo); - d_C1dbopi = typename AT::t_ffloat_2d_dl("reax/c/kk:d_C1dbopi",nmax,maxbo); - d_C2dbopi = typename AT::t_ffloat_2d_dl("reax/c/kk:d_C2dbopi",nmax,maxbo); - d_C3dbopi = typename AT::t_ffloat_2d_dl("reax/c/kk:d_C3dbopi",nmax,maxbo); - d_C4dbopi = typename AT::t_ffloat_2d_dl("reax/c/kk:d_C4dbopi",nmax,maxbo); + d_C1dbopi = typename AT::t_ffloat_2d_dl("reaxff/kk:d_C1dbopi",nmax,maxbo); + d_C2dbopi = typename AT::t_ffloat_2d_dl("reaxff/kk:d_C2dbopi",nmax,maxbo); + d_C3dbopi = typename AT::t_ffloat_2d_dl("reaxff/kk:d_C3dbopi",nmax,maxbo); + d_C4dbopi = typename AT::t_ffloat_2d_dl("reaxff/kk:d_C4dbopi",nmax,maxbo); - d_C1dbopi2 = typename AT::t_ffloat_2d_dl("reax/c/kk:d_C1dbopi2",nmax,maxbo); - d_C2dbopi2 = typename AT::t_ffloat_2d_dl("reax/c/kk:d_C2dbopi2",nmax,maxbo); - d_C3dbopi2 = typename AT::t_ffloat_2d_dl("reax/c/kk:d_C3dbopi2",nmax,maxbo); - d_C4dbopi2 = typename AT::t_ffloat_2d_dl("reax/c/kk:d_C4dbopi2",nmax,maxbo); + d_C1dbopi2 = typename AT::t_ffloat_2d_dl("reaxff/kk:d_C1dbopi2",nmax,maxbo); + d_C2dbopi2 = typename AT::t_ffloat_2d_dl("reaxff/kk:d_C2dbopi2",nmax,maxbo); + d_C3dbopi2 = typename AT::t_ffloat_2d_dl("reaxff/kk:d_C3dbopi2",nmax,maxbo); + d_C4dbopi2 = typename AT::t_ffloat_2d_dl("reaxff/kk:d_C4dbopi2",nmax,maxbo); - d_dBOpx = typename AT::t_ffloat_2d_dl("reax/c/kk:dBOpx",nmax,maxbo); - d_dBOpy = typename AT::t_ffloat_2d_dl("reax/c/kk:dBOpy",nmax,maxbo); - d_dBOpz = typename AT::t_ffloat_2d_dl("reax/c/kk:dBOpz",nmax,maxbo); + d_dBOpx = typename AT::t_ffloat_2d_dl("reaxff/kk:dBOpx",nmax,maxbo); + d_dBOpy = typename AT::t_ffloat_2d_dl("reaxff/kk:dBOpy",nmax,maxbo); + d_dBOpz = typename AT::t_ffloat_2d_dl("reaxff/kk:dBOpz",nmax,maxbo); - d_dDeltap_self = typename AT::t_ffloat_2d_dl("reax/c/kk:dDeltap_self",nmax,3); - d_Deltap_boc = typename AT::t_ffloat_1d("reax/c/kk:Deltap_boc",nmax); - d_Deltap = typename AT::t_ffloat_1d("reax/c/kk:Deltap",nmax); - d_total_bo = typename AT::t_ffloat_1d("reax/c/kk:total_bo",nmax); + d_dDeltap_self = typename AT::t_ffloat_2d_dl("reaxff/kk:dDeltap_self",nmax,3); + d_Deltap_boc = typename AT::t_ffloat_1d("reaxff/kk:Deltap_boc",nmax); + d_Deltap = typename AT::t_ffloat_1d("reaxff/kk:Deltap",nmax); + d_total_bo = typename AT::t_ffloat_1d("reaxff/kk:total_bo",nmax); - d_Cdbo = typename AT::t_ffloat_2d_dl("reax/c/kk:Cdbo",nmax,3*maxbo); - d_Cdbopi = typename AT::t_ffloat_2d_dl("reax/c/kk:Cdbopi",nmax,3*maxbo); - d_Cdbopi2 = typename AT::t_ffloat_2d_dl("reax/c/kk:Cdbopi2",nmax,3*maxbo); + d_Cdbo = typename AT::t_ffloat_2d_dl("reaxff/kk:Cdbo",nmax,3*maxbo); + d_Cdbopi = typename AT::t_ffloat_2d_dl("reaxff/kk:Cdbopi",nmax,3*maxbo); + d_Cdbopi2 = typename AT::t_ffloat_2d_dl("reaxff/kk:Cdbopi2",nmax,3*maxbo); - d_Delta = typename AT::t_ffloat_1d("reax/c/kk:Delta",nmax); - d_Delta_boc = typename AT::t_ffloat_1d("reax/c/kk:Delta_boc",nmax); - d_dDelta_lp = typename AT::t_ffloat_1d("reax/c/kk:dDelta_lp",nmax); - d_Delta_lp = typename AT::t_ffloat_1d("reax/c/kk:Delta_lp",nmax); - d_Delta_lp_temp = typename AT::t_ffloat_1d("reax/c/kk:Delta_lp_temp",nmax); - d_CdDelta = typename AT::t_ffloat_1d("reax/c/kk:CdDelta",nmax); - d_sum_ovun = typename AT::t_ffloat_2d_dl("reax/c/kk:sum_ovun",nmax,3); + d_Delta = typename AT::t_ffloat_1d("reaxff/kk:Delta",nmax); + d_Delta_boc = typename AT::t_ffloat_1d("reaxff/kk:Delta_boc",nmax); + d_dDelta_lp = typename AT::t_ffloat_1d("reaxff/kk:dDelta_lp",nmax); + d_Delta_lp = typename AT::t_ffloat_1d("reaxff/kk:Delta_lp",nmax); + d_Delta_lp_temp = typename AT::t_ffloat_1d("reaxff/kk:Delta_lp_temp",nmax); + d_CdDelta = typename AT::t_ffloat_1d("reaxff/kk:CdDelta",nmax); + d_sum_ovun = typename AT::t_ffloat_2d_dl("reaxff/kk:sum_ovun",nmax,3); - // FixReaxCBonds - d_abo = typename AT::t_ffloat_2d("reax/c/kk:abo",nmax,maxbo); - d_neighid = typename AT::t_tagint_2d("reax/c/kk:neighid",nmax,maxbo); - d_numneigh_bonds = typename AT::t_int_1d("reax/c/kk:numneigh_bonds",nmax); + // FixReaxFFBonds + d_abo = typename AT::t_ffloat_2d("reaxff/kk:abo",nmax,maxbo); + d_neighid = typename AT::t_tagint_2d("reaxff/kk:neighid",nmax,maxbo); + d_numneigh_bonds = typename AT::t_int_1d("reaxff/kk:numneigh_bonds",nmax); } /* ---------------------------------------------------------------------- */ template KOKKOS_INLINE_FUNCTION -void PairReaxCKokkos::operator()(PairReaxZero, const int &n) const { +void PairReaxFFKokkos::operator()(PairReaxZero, const int &n) const { d_total_bo(n) = 0.0; d_CdDelta(n) = 0.0; d_bo_num(n) = 0.0; @@ -1417,13 +1415,13 @@ void PairReaxCKokkos::operator()(PairReaxZero, const int &n) const { template KOKKOS_INLINE_FUNCTION -void PairReaxCKokkos::operator()(PairReaxZeroEAtom, const int &i) const { +void PairReaxFFKokkos::operator()(PairReaxZeroEAtom, const int &i) const { d_eatom(i) = 0.0; } template KOKKOS_INLINE_FUNCTION -void PairReaxCKokkos::operator()(PairReaxZeroVAtom, const int &i) const { +void PairReaxFFKokkos::operator()(PairReaxZeroVAtom, const int &i) const { d_vatom(i,0) = 0.0; d_vatom(i,1) = 0.0; d_vatom(i,2) = 0.0; @@ -1436,7 +1434,7 @@ void PairReaxCKokkos::operator()(PairReaxZeroVAtom, const int &i) co template KOKKOS_INLINE_FUNCTION -void PairReaxCKokkos::operator()(PairReaxBuildListsFull, const int &ii) const { +void PairReaxFFKokkos::operator()(PairReaxBuildListsFull, const int &ii) const { if (d_resize_bo() || d_resize_hb()) return; @@ -1594,7 +1592,7 @@ void PairReaxCKokkos::operator()(PairReaxBuildListsFull, const int & template template KOKKOS_INLINE_FUNCTION -void PairReaxCKokkos::operator()(PairReaxBuildListsHalf, const int &ii) const { +void PairReaxFFKokkos::operator()(PairReaxBuildListsHalf, const int &ii) const { if (d_resize_bo() || d_resize_hb()) return; @@ -1668,7 +1666,7 @@ void PairReaxCKokkos::operator()(PairReaxBuildListsHalf, } d_hb_list[j_index] = j; - } else if ( j < nlocal && ihb == 2 && jhb == 1) { + } else if (j < nlocal && ihb == 2 && jhb == 1) { if (NEIGHFLAG == HALF) { i_index = d_hb_first[j] + d_hb_num[j]; d_hb_num[j]++; @@ -1807,7 +1805,7 @@ void PairReaxCKokkos::operator()(PairReaxBuildListsHalf, template KOKKOS_INLINE_FUNCTION -void PairReaxCKokkos::operator()(PairReaxBondOrder1, const int &ii) const { +void PairReaxFFKokkos::operator()(PairReaxBondOrder1, const int &ii) const { const int i = d_ilist[ii]; const int itype = type(i); @@ -1821,7 +1819,7 @@ void PairReaxCKokkos::operator()(PairReaxBondOrder1, const int &ii) template KOKKOS_INLINE_FUNCTION -void PairReaxCKokkos::operator()(PairReaxBondOrder2, const int &ii) const { +void PairReaxFFKokkos::operator()(PairReaxBondOrder2, const int &ii) const { F_FLOAT exp_p1i, exp_p2i, exp_p1j, exp_p2j, f1, f2, f3, u1_ij, u1_ji, Cf1A_ij, Cf1B_ij, Cf1_ij, Cf1_ji; F_FLOAT f4, f5, exp_f4, exp_f5, f4f5, Cf45_ij, Cf45_ji; @@ -1883,7 +1881,7 @@ void PairReaxCKokkos::operator()(PairReaxBondOrder2, const int &ii) (-p_boc1 * exp_p1i + exp_p2i / (exp_p2i + exp_p2j)) + -p_boc1 * exp_p1i / u1_ji - ((val_j+f2) / (u1_ji*u1_ji)) * (-p_boc1 * exp_p1i + exp_p2i / (exp_p2i + exp_p2j))); - Cf1_ji = -Cf1A_ij * p_boc1 * exp_p1j + Cf1B_ij * exp_p2j / ( exp_p2i + exp_p2j ); + Cf1_ji = -Cf1A_ij * p_boc1 * exp_p1j + Cf1B_ij * exp_p2j / (exp_p2i + exp_p2j); } else { f1 = 1.0; Cf1_ij = Cf1_ji = 0.0; @@ -1955,7 +1953,7 @@ void PairReaxCKokkos::operator()(PairReaxBondOrder2, const int &ii) template KOKKOS_INLINE_FUNCTION -void PairReaxCKokkos::operator()(PairReaxBondOrder3, const int &ii) const { +void PairReaxFFKokkos::operator()(PairReaxBondOrder3, const int &ii) const { // bot part of BO() const int i = d_ilist[ii]; @@ -1991,7 +1989,7 @@ void PairReaxCKokkos::operator()(PairReaxBondOrder3, const int &ii) template template KOKKOS_INLINE_FUNCTION -void PairReaxCKokkos::operator()(PairReaxComputeMulti1, const int &ii) const { +void PairReaxFFKokkos::operator()(PairReaxFFComputeMulti1, const int &ii) const { const int i = d_ilist[ii]; const int itype = type(i); @@ -2025,7 +2023,7 @@ void PairReaxCKokkos::operator()(PairReaxComputeMulti1 template KOKKOS_INLINE_FUNCTION -void PairReaxCKokkos::operator()(PairReaxComputeMulti2, const int &ii, EV_FLOAT_REAX& ev) const { +void PairReaxFFKokkos::operator()(PairReaxFFComputeMulti2, const int &ii, EV_FLOAT_REAX& ev) const { auto v_CdDelta = ScatterViewHelper::value,decltype(dup_CdDelta),decltype(ndup_CdDelta)>::get(dup_CdDelta,ndup_CdDelta); auto a_CdDelta = v_CdDelta.template access::value>(); @@ -2053,7 +2051,7 @@ void PairReaxCKokkos::operator()(PairReaxComputeMulti2::operator()(PairReaxComputeMulti2template e_tally(ev,i,i,e_lp); // over coordination - const F_FLOAT exp_ovun1 = p_ovun3 * exp( p_ovun4 * d_sum_ovun(i,2) ); + const F_FLOAT exp_ovun1 = p_ovun3 * exp(p_ovun4 * d_sum_ovun(i,2)); const F_FLOAT inv_exp_ovun1 = 1.0 / (1 + exp_ovun1); const F_FLOAT Delta_lpcorr = d_Delta[i] - (dfvl * d_Delta_lp_temp[i]) * inv_exp_ovun1; - const F_FLOAT exp_ovun2 = exp( p_ovun2 * Delta_lpcorr ); + const F_FLOAT exp_ovun2 = exp(p_ovun2 * Delta_lpcorr); const F_FLOAT inv_exp_ovun2 = 1.0 / (1.0 + exp_ovun2); const F_FLOAT DlpVi = 1.0 / (Delta_lpcorr + val_i + 1e-8); @@ -2088,14 +2086,14 @@ void PairReaxCKokkos::operator()(PairReaxComputeMulti2template e_tally(ev,i,i,e_ov); CEover2 = d_sum_ovun(i,1) * DlpVi * inv_exp_ovun2 * - (1.0 - Delta_lpcorr * ( DlpVi + p_ovun2 * exp_ovun2 * inv_exp_ovun2 )); - CEover3 = CEover2 * (1.0 - dfvl * d_dDelta_lp[i] * inv_exp_ovun1 ); + (1.0 - Delta_lpcorr * (DlpVi + p_ovun2 * exp_ovun2 * inv_exp_ovun2)); + CEover3 = CEover2 * (1.0 - dfvl * d_dDelta_lp[i] * inv_exp_ovun1); CEover4 = CEover2 * (dfvl * d_Delta_lp_temp[i]) * p_ovun4 * exp_ovun1 * SQR(inv_exp_ovun1); // under coordination const F_FLOAT exp_ovun2n = 1.0 / exp_ovun2; - const F_FLOAT exp_ovun6 = exp( p_ovun6 * Delta_lpcorr ); + const F_FLOAT exp_ovun6 = exp(p_ovun6 * Delta_lpcorr); const F_FLOAT exp_ovun8 = p_ovun7 * exp(p_ovun8 * d_sum_ovun(i,2)); const F_FLOAT inv_exp_ovun2n = 1.0 / (1.0 + exp_ovun2n); const F_FLOAT inv_exp_ovun8 = 1.0 / (1.0 + exp_ovun8); @@ -2109,7 +2107,7 @@ void PairReaxCKokkos::operator()(PairReaxComputeMulti2template e_tally(ev,i,i,e_un); CEunder1 = inv_exp_ovun2n * - ( p_ovun5 * p_ovun6 * exp_ovun6 * inv_exp_ovun8 + p_ovun2 * e_un * exp_ovun2n ); + (p_ovun5 * p_ovun6 * exp_ovun6 * inv_exp_ovun8 + p_ovun2 * e_un * exp_ovun2n); CEunder2 = -e_un * p_ovun8 * exp_ovun8 * inv_exp_ovun8; CEunder3 = CEunder1 * (1.0 - dfvl * d_dDelta_lp[i] * inv_exp_ovun1); CEunder4 = CEunder1 * (dfvl * d_Delta_lp_temp[i]) * @@ -2166,9 +2164,9 @@ void PairReaxCKokkos::operator()(PairReaxComputeMulti2 template KOKKOS_INLINE_FUNCTION -void PairReaxCKokkos::operator()(PairReaxComputeMulti2, const int &ii) const { +void PairReaxFFKokkos::operator()(PairReaxFFComputeMulti2, const int &ii) const { EV_FLOAT_REAX ev; - this->template operator()(PairReaxComputeMulti2(), ii, ev); + this->template operator()(PairReaxFFComputeMulti2(), ii, ev); } @@ -2177,7 +2175,7 @@ void PairReaxCKokkos::operator()(PairReaxComputeMulti2 template KOKKOS_INLINE_FUNCTION -void PairReaxCKokkos::operator()(PairReaxComputeAngular, const int &ii, EV_FLOAT_REAX& ev) const { +void PairReaxFFKokkos::operator()(PairReaxFFComputeAngular, const int &ii, EV_FLOAT_REAX& ev) const { auto v_f = ScatterViewHelper::value,decltype(dup_f),decltype(ndup_f)>::get(dup_f,ndup_f); auto a_f = v_f.template access::value>(); @@ -2245,7 +2243,7 @@ void PairReaxCKokkos::operator()(PairReaxComputeAngular::operator()(PairReaxComputeAngular 0.0 && SBO <= 1.0) { - SBO2 = pow( SBO, p_val9 ); - CSBO2 = p_val9 * pow( SBO, p_val9 - 1.0 ); + SBO2 = pow(SBO, p_val9); + CSBO2 = p_val9 * pow(SBO, p_val9 - 1.0); } else if (SBO > 1.0 && SBO < 2.0) { - SBO2 = 2.0 - pow( 2.0-SBO, p_val9 ); - CSBO2 = p_val9 * pow( 2.0 - SBO, p_val9 - 1.0 ); + SBO2 = 2.0 - pow(2.0-SBO, p_val9); + CSBO2 = p_val9 * pow(2.0 - SBO, p_val9 - 1.0); } else { SBO2 = 2.0; CSBO2 = 0.0; } - expval6 = exp( p_val6 * d_Delta_boc[i] ); + expval6 = exp(p_val6 * d_Delta_boc[i]); F_FLOAT CdDelta_i = 0.0; F_FLOAT fitmp[3],fjtmp[3]; @@ -2352,21 +2350,21 @@ void PairReaxCKokkos::operator()(PairReaxComputeAngular= 0) expval12theta = p_val1 * (1.0 - expval2theta); else // To avoid linear Me-H-Me angles (6/6/06) @@ -2376,7 +2374,7 @@ void PairReaxCKokkos::operator()(PairReaxComputeAngular::operator()(PairReaxComputeAngular::operator()(PairReaxComputeAngular::operator()(PairReaxComputeAngular template KOKKOS_INLINE_FUNCTION -void PairReaxCKokkos::operator()(PairReaxComputeAngular, const int &ii) const { +void PairReaxFFKokkos::operator()(PairReaxFFComputeAngular, const int &ii) const { EV_FLOAT_REAX ev; - this->template operator()(PairReaxComputeAngular(), ii, ev); + this->template operator()(PairReaxFFComputeAngular(), ii, ev); } @@ -2489,7 +2487,7 @@ void PairReaxCKokkos::operator()(PairReaxComputeAngular template KOKKOS_INLINE_FUNCTION -void PairReaxCKokkos::operator()(PairReaxComputeTorsion, const int &ii, EV_FLOAT_REAX& ev) const { +void PairReaxFFKokkos::operator()(PairReaxFFComputeTorsion, const int &ii, EV_FLOAT_REAX& ev) const { auto v_f = ScatterViewHelper::value,decltype(dup_f),decltype(ndup_f)>::get(dup_f,ndup_f); auto a_f = v_f.template access::value>(); @@ -2499,7 +2497,7 @@ void PairReaxCKokkos::operator()(PairReaxComputeTorsion::value,Kokkos::MemoryTraits::value> > a_Cdbo = d_Cdbo; //auto a_Cdbo = dup_Cdbo.template access::value>(); - // in reaxc_torsion_angles: j = i, k = j, i = k; + // in reaxff_torsion_angles: j = i, k = j, i = k; F_FLOAT Delta_i, Delta_j, bo_ij, bo_ik, bo_jl, BOA_ij, BOA_ik, BOA_jl; F_FLOAT p_tor1, p_cot1, V1, V2, V3; @@ -2566,10 +2564,10 @@ void PairReaxCKokkos::operator()(PairReaxComputeTorsion::operator()(PairReaxComputeTorsion= 0 && sin_ijk <= 1e-10) tan_ijk_i = cos_ijk / 1e-10; else if (sin_ijk <= 0 && sin_ijk >= -1e-10) tan_ijk_i = -cos_ijk / 1e-10; else tan_ijk_i = cos_ijk / sin_ijk; - exp_tor2_ik = exp( -p_tor2 * BOA_ik ); - exp_cot2_ik = exp( -p_cot2 * SQR(BOA_ik -1.5) ); + exp_tor2_ik = exp(-p_tor2 * BOA_ik); + exp_cot2_ik = exp(-p_cot2 * SQR(BOA_ik -1.5)); for (int l = 0; l < 3; l++) fktmp[l] = 0.0; @@ -2651,7 +2649,7 @@ void PairReaxCKokkos::operator()(PairReaxComputeTorsion= 0 && sin_jil <= 1e-10) tan_jil_i = cos_jil / 1e-10; else if (sin_jil <= 0 && sin_jil >= -1e-10) @@ -2679,13 +2677,13 @@ void PairReaxCKokkos::operator()(PairReaxComputeTorsion::operator()(PairReaxComputeTorsion::operator()(PairReaxComputeTorsion::operator()(PairReaxComputeTorsion template KOKKOS_INLINE_FUNCTION -void PairReaxCKokkos::operator()(PairReaxComputeTorsion, const int &ii) const { +void PairReaxFFKokkos::operator()(PairReaxFFComputeTorsion, const int &ii) const { EV_FLOAT_REAX ev; - this->template operator()(PairReaxComputeTorsion(), ii, ev); + this->template operator()(PairReaxFFComputeTorsion(), ii, ev); } @@ -2864,7 +2862,7 @@ void PairReaxCKokkos::operator()(PairReaxComputeTorsion template KOKKOS_INLINE_FUNCTION -void PairReaxCKokkos::operator()(PairReaxComputeHydrogen, const int &ii, EV_FLOAT_REAX& ev) const { +void PairReaxFFKokkos::operator()(PairReaxFFComputeHydrogen, const int &ii, EV_FLOAT_REAX& ev) const { auto v_f = ScatterViewHelper::value,decltype(dup_f),decltype(ndup_f)>::get(dup_f,ndup_f); auto a_f = v_f.template access::value>(); @@ -3000,9 +2998,9 @@ void PairReaxCKokkos::operator()(PairReaxComputeHydrogen template KOKKOS_INLINE_FUNCTION -void PairReaxCKokkos::operator()(PairReaxComputeHydrogen, const int &ii) const { +void PairReaxFFKokkos::operator()(PairReaxFFComputeHydrogen, const int &ii) const { EV_FLOAT_REAX ev; - this->template operator()(PairReaxComputeHydrogen(), ii, ev); + this->template operator()(PairReaxFFComputeHydrogen(), ii, ev); } @@ -3011,7 +3009,7 @@ void PairReaxCKokkos::operator()(PairReaxComputeHydrogen template KOKKOS_INLINE_FUNCTION -void PairReaxCKokkos::operator()(PairReaxUpdateBond, const int &ii) const { +void PairReaxFFKokkos::operator()(PairReaxUpdateBond, const int &ii) const { Kokkos::View::value,Kokkos::MemoryTraits::value> > a_Cdbo = d_Cdbo; Kokkos::View::value,Kokkos::MemoryTraits::value> > a_Cdbopi = d_Cdbopi; @@ -3063,10 +3061,9 @@ void PairReaxCKokkos::operator()(PairReaxUpdateBond, cons template template KOKKOS_INLINE_FUNCTION -void PairReaxCKokkos::operator()(PairReaxComputeBond1, const int &ii, EV_FLOAT_REAX& ev) const { +void PairReaxFFKokkos::operator()(PairReaxFFComputeBond1, const int &ii, EV_FLOAT_REAX& ev) const { auto v_f = ScatterViewHelper::value,decltype(dup_f),decltype(ndup_f)>::get(dup_f,ndup_f); - auto a_f = v_f.template access::value>(); auto v_CdDelta = ScatterViewHelper::value,decltype(dup_CdDelta),decltype(ndup_CdDelta)>::get(dup_CdDelta,ndup_CdDelta); auto a_CdDelta = v_CdDelta.template access::value>(); @@ -3139,7 +3136,7 @@ void PairReaxCKokkos::operator()(PairReaxComputeBond1= 1.00) { if (gp[37] == 2 || (imass == 12.0000 && jmass == 15.9990) || (jmass == 12.0000 && imass == 15.9990)) { - const F_FLOAT exphu = exp(-gp[7] * SQR(BO_i - 2.50) ); + const F_FLOAT exphu = exp(-gp[7] * SQR(BO_i - 2.50)); const F_FLOAT exphua1 = exp(-gp[3] * (d_total_bo[i]-BO_i)); const F_FLOAT exphub1 = exp(-gp[3] * (d_total_bo[j]-BO_i)); const F_FLOAT exphuov = exp(gp[4] * (d_Delta[i] + d_Delta[j])); @@ -3151,7 +3148,7 @@ void PairReaxCKokkos::operator()(PairReaxComputeBond1template e_tally(ev,i,j,estriph); const F_FLOAT decobdbo = gp[10] * exphu * hulpov * (exphua1 + exphub1) * - ( gp[3] - 2.0 * gp[7] * (BO_i-2.50) ); + (gp[3] - 2.0 * gp[7] * (BO_i-2.50)); const F_FLOAT decobdboua = -gp[10] * exphu * hulpov * (gp[3]*exphua1 + 25.0*gp[4]*exphuov*hulpov*(exphua1+exphub1)); const F_FLOAT decobdboub = -gp[10] * exphu * hulpov * @@ -3171,9 +3168,9 @@ void PairReaxCKokkos::operator()(PairReaxComputeBond1 template KOKKOS_INLINE_FUNCTION -void PairReaxCKokkos::operator()(PairReaxComputeBond1, const int &ii) const { +void PairReaxFFKokkos::operator()(PairReaxFFComputeBond1, const int &ii) const { EV_FLOAT_REAX ev; - this->template operator()(PairReaxComputeBond1(), ii, ev); + this->template operator()(PairReaxFFComputeBond1(), ii, ev); } @@ -3182,7 +3179,7 @@ void PairReaxCKokkos::operator()(PairReaxComputeBond1 template KOKKOS_INLINE_FUNCTION -void PairReaxCKokkos::operator()(PairReaxComputeBond2, const int &ii, EV_FLOAT_REAX& ev) const { +void PairReaxFFKokkos::operator()(PairReaxFFComputeBond2, const int &ii, EV_FLOAT_REAX& ev) const { auto v_f = ScatterViewHelper::value,decltype(dup_f),decltype(ndup_f)>::get(dup_f,ndup_f); auto a_f = v_f.template access::value>(); @@ -3372,9 +3369,9 @@ void PairReaxCKokkos::operator()(PairReaxComputeBond2 template KOKKOS_INLINE_FUNCTION -void PairReaxCKokkos::operator()(PairReaxComputeBond2, const int &ii) const { +void PairReaxFFKokkos::operator()(PairReaxFFComputeBond2, const int &ii) const { EV_FLOAT_REAX ev; - this->template operator()(PairReaxComputeBond2(), ii, ev); + this->template operator()(PairReaxFFComputeBond2(), ii, ev); } @@ -3383,7 +3380,7 @@ void PairReaxCKokkos::operator()(PairReaxComputeBond2 template KOKKOS_INLINE_FUNCTION -void PairReaxCKokkos::ev_tally(EV_FLOAT_REAX &ev, const int &i, const int &j, +void PairReaxFFKokkos::ev_tally(EV_FLOAT_REAX &ev, const int &i, const int &j, const F_FLOAT &epair, const F_FLOAT &fpair, const F_FLOAT &delx, const F_FLOAT &dely, const F_FLOAT &delz) const { @@ -3442,7 +3439,7 @@ void PairReaxCKokkos::ev_tally(EV_FLOAT_REAX &ev, const int &i, cons template template KOKKOS_INLINE_FUNCTION -void PairReaxCKokkos::e_tally(EV_FLOAT_REAX & /*ev*/, const int &i, const int &j, +void PairReaxFFKokkos::e_tally(EV_FLOAT_REAX & /*ev*/, const int &i, const int &j, const F_FLOAT &epair) const { @@ -3464,7 +3461,7 @@ void PairReaxCKokkos::e_tally(EV_FLOAT_REAX & /*ev*/, const int &i, template template KOKKOS_INLINE_FUNCTION -void PairReaxCKokkos::e_tally_single(EV_FLOAT_REAX & /*ev*/, const int &i, +void PairReaxFFKokkos::e_tally_single(EV_FLOAT_REAX & /*ev*/, const int &i, const F_FLOAT &epair) const { // The eatom array is duplicated for OpenMP, atomic for CUDA, and neither for Serial @@ -3479,7 +3476,7 @@ void PairReaxCKokkos::e_tally_single(EV_FLOAT_REAX & /*ev*/, const i template template KOKKOS_INLINE_FUNCTION -void PairReaxCKokkos::v_tally(EV_FLOAT_REAX &ev, const int &i, +void PairReaxFFKokkos::v_tally(EV_FLOAT_REAX &ev, const int &i, F_FLOAT *fi, F_FLOAT *drij) const { @@ -3515,7 +3512,7 @@ void PairReaxCKokkos::v_tally(EV_FLOAT_REAX &ev, const int &i, template template KOKKOS_INLINE_FUNCTION -void PairReaxCKokkos::v_tally3(EV_FLOAT_REAX &ev, const int &i, const int &j, const int &k, +void PairReaxFFKokkos::v_tally3(EV_FLOAT_REAX &ev, const int &i, const int &j, const int &k, F_FLOAT *fj, F_FLOAT *fk, F_FLOAT *drij, F_FLOAT *drik) const { @@ -3557,7 +3554,7 @@ void PairReaxCKokkos::v_tally3(EV_FLOAT_REAX &ev, const int &i, cons template template KOKKOS_INLINE_FUNCTION -void PairReaxCKokkos::v_tally4(EV_FLOAT_REAX &ev, const int &i, const int &j, const int &k, +void PairReaxFFKokkos::v_tally4(EV_FLOAT_REAX &ev, const int &i, const int &j, const int &k, const int &l, F_FLOAT *fi, F_FLOAT *fj, F_FLOAT *fk, F_FLOAT *dril, F_FLOAT *drjl, F_FLOAT *drkl) const { @@ -3601,7 +3598,7 @@ void PairReaxCKokkos::v_tally4(EV_FLOAT_REAX &ev, const int &i, cons template KOKKOS_INLINE_FUNCTION -void PairReaxCKokkos::v_tally3_atom(EV_FLOAT_REAX &ev, const int &i, const int & /*j*/, +void PairReaxFFKokkos::v_tally3_atom(EV_FLOAT_REAX &ev, const int &i, const int & /*j*/, const int & /*k*/, F_FLOAT *fj, F_FLOAT *fk, F_FLOAT *drji, F_FLOAT *drjk) const { @@ -3637,7 +3634,7 @@ void PairReaxCKokkos::v_tally3_atom(EV_FLOAT_REAX &ev, const int &i, ------------------------------------------------------------------------- */ template -void PairReaxCKokkos::ev_setup(int eflag, int vflag, int) +void PairReaxFFKokkos::ev_setup(int eflag, int vflag, int) { int i; @@ -3692,7 +3689,7 @@ void PairReaxCKokkos::ev_setup(int eflag, int vflag, int) /* ---------------------------------------------------------------------- */ template -double PairReaxCKokkos::memory_usage() +double PairReaxFFKokkos::memory_usage() { double bytes = 0.0; @@ -3706,13 +3703,13 @@ double PairReaxCKokkos::memory_usage() bytes += (double)nmax*17*sizeof(F_FLOAT); bytes += (double)maxbo*nmax*34*sizeof(F_FLOAT); - // FixReaxCSpecies + // FixReaxFFSpecies if (fixspecies_flag) { bytes += (double)MAXSPECBOND*nmax*sizeof(tagint); bytes += (double)MAXSPECBOND*nmax*sizeof(F_FLOAT); } - // FixReaxCBonds + // FixReaxFFBonds bytes += (double)maxbo*nmax*sizeof(tagint); bytes += (double)maxbo*nmax*sizeof(F_FLOAT); bytes += (double)nmax*sizeof(int); @@ -3723,12 +3720,12 @@ double PairReaxCKokkos::memory_usage() /* ---------------------------------------------------------------------- */ template -void PairReaxCKokkos::FindBond(int &numbonds) +void PairReaxFFKokkos::FindBond(int &numbonds) { copymode = 1; Kokkos::parallel_for(Kokkos::RangePolicy(0,nmax),*this); - bo_cut_bond = control->bg_cut; + bo_cut_bond = api->control->bg_cut; atomKK->sync(execution_space,TAG_MASK); tag = atomKK->k_tag.view(); @@ -3738,14 +3735,14 @@ void PairReaxCKokkos::FindBond(int &numbonds) d_ilist = k_list->d_ilist; numbonds = 0; - PairReaxCKokkosFindBondFunctor find_bond_functor(this); + PairReaxFFKokkosFindBondFunctor find_bond_functor(this); Kokkos::parallel_reduce(inum,find_bond_functor,numbonds); copymode = 0; } template KOKKOS_INLINE_FUNCTION -void PairReaxCKokkos::operator()(PairReaxFindBondZero, const int &i) const { +void PairReaxFFKokkos::operator()(PairReaxFindBondZero, const int &i) const { d_numneigh_bonds[i] = 0; for (int j = 0; j < maxbo; j++) { d_neighid(i,j) = 0; @@ -3755,7 +3752,7 @@ void PairReaxCKokkos::operator()(PairReaxFindBondZero, const int &i) template KOKKOS_INLINE_FUNCTION -void PairReaxCKokkos::calculate_find_bond_item(int ii, int &numbonds) const +void PairReaxFFKokkos::calculate_find_bond_item(int ii, int &numbonds) const { const int i = d_ilist[ii]; int nj = 0; @@ -3782,7 +3779,7 @@ void PairReaxCKokkos::calculate_find_bond_item(int ii, int &numbonds /* ---------------------------------------------------------------------- */ template -void PairReaxCKokkos::PackBondBuffer(DAT::tdual_ffloat_1d k_buf, int &nbuf_local) +void PairReaxFFKokkos::PackBondBuffer(DAT::tdual_ffloat_1d k_buf, int &nbuf_local) { d_buf = k_buf.view(); k_params_sing.template sync(); @@ -3796,7 +3793,7 @@ void PairReaxCKokkos::PackBondBuffer(DAT::tdual_ffloat_1d k_buf, int copymode = 1; nlocal = atomKK->nlocal; - PairReaxCKokkosPackBondBufferFunctor pack_bond_buffer_functor(this); + PairReaxFFKokkosPackBondBufferFunctor pack_bond_buffer_functor(this); Kokkos::parallel_scan(nlocal,pack_bond_buffer_functor); copymode = 0; @@ -3810,7 +3807,7 @@ void PairReaxCKokkos::PackBondBuffer(DAT::tdual_ffloat_1d k_buf, int template KOKKOS_INLINE_FUNCTION -void PairReaxCKokkos::pack_bond_buffer_item(int i, int &j, const bool &final) const +void PairReaxFFKokkos::pack_bond_buffer_item(int i, int &j, const bool &final) const { if (i == 0) j += 2; @@ -3852,7 +3849,7 @@ void PairReaxCKokkos::pack_bond_buffer_item(int i, int &j, const boo /* ---------------------------------------------------------------------- */ template -void PairReaxCKokkos::FindBondSpecies() +void PairReaxFFKokkos::FindBondSpecies() { if (nmax > (int)k_tmpid.extent(0)) { @@ -3880,12 +3877,12 @@ void PairReaxCKokkos::FindBondSpecies() k_error_flag.sync(); if (k_error_flag.h_view()) - error->all(FLERR,"Increase MAXSPECBOND in reaxc_defs.h"); + error->all(FLERR,"Increase MAXSPECBOND in reaxff_defs.h"); } template KOKKOS_INLINE_FUNCTION -void PairReaxCKokkos::operator()(PairReaxFindBondSpeciesZero, const int &i) const { +void PairReaxFFKokkos::operator()(PairReaxFindBondSpeciesZero, const int &i) const { for (int j = 0; j < MAXSPECBOND; j++) { k_tmpbo.view()(i,j) = 0.0; k_tmpid.view()(i,j) = 0; @@ -3894,7 +3891,7 @@ void PairReaxCKokkos::operator()(PairReaxFindBondSpeciesZero, const template KOKKOS_INLINE_FUNCTION -void PairReaxCKokkos::operator()(PairReaxFindBondSpecies, const int &i) const { +void PairReaxFFKokkos::operator()(PairReaxFindBondSpecies, const int &i) const { int nj = 0; const int j_start = d_bo_first[i]; @@ -3916,8 +3913,8 @@ void PairReaxCKokkos::operator()(PairReaxFindBondSpecies, const int } } -template class PairReaxCKokkos; +template class PairReaxFFKokkos; #ifdef LMP_KOKKOS_GPU -template class PairReaxCKokkos; +template class PairReaxFFKokkos; #endif } diff --git a/src/KOKKOS/pair_reaxc_kokkos.h b/src/KOKKOS/pair_reaxff_kokkos.h similarity index 85% rename from src/KOKKOS/pair_reaxc_kokkos.h rename to src/KOKKOS/pair_reaxff_kokkos.h index 7caa270a80..e60533f61e 100644 --- a/src/KOKKOS/pair_reaxc_kokkos.h +++ b/src/KOKKOS/pair_reaxff_kokkos.h @@ -15,9 +15,12 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(reax/c/kk,PairReaxCKokkos); -PairStyle(reax/c/kk/device,PairReaxCKokkos); -PairStyle(reax/c/kk/host,PairReaxCKokkos); +PairStyle(reaxff/kk,PairReaxFFKokkos); +PairStyle(reaxff/kk/device,PairReaxFFKokkos); +PairStyle(reaxff/kk/host,PairReaxFFKokkos); +PairStyle(reax/c/kk,PairReaxFFKokkos); +PairStyle(reax/c/kk/device,PairReaxFFKokkos); +PairStyle(reax/c/kk/host,PairReaxFFKokkos); // clang-format on #else @@ -25,9 +28,8 @@ PairStyle(reax/c/kk/host,PairReaxCKokkos); #define LMP_PAIR_REAXC_KOKKOS_H #include "pair_kokkos.h" -#include "pair_reaxc.h" +#include "pair_reaxff.h" #include "neigh_list_kokkos.h" -#include "reaxc_types.h" #define C_ele 332.06371 #define SMALL 0.0001 @@ -37,12 +39,14 @@ PairStyle(reax/c/kk/host,PairReaxCKokkos); #define SQR(x) ((x)*(x)) +#include "reaxff_inline.h" + namespace LAMMPS_NS { template struct LR_lookup_table_kk { - typedef Kokkos::DualView tdual_cubic_spline_coef_1d; + typedef Kokkos::DualView tdual_cubic_spline_coef_1d; typedef typename tdual_cubic_spline_coef_1d::t_dev t_cubic_spline_coef_1d; double dx, inv_dx; @@ -52,13 +56,13 @@ struct LR_lookup_table_kk }; template -struct PairReaxComputePolar{}; +struct PairReaxFFComputePolar{}; template -struct PairReaxComputeLJCoulomb{}; +struct PairReaxFFComputeLJCoulomb{}; template -struct PairReaxComputeTabulatedLJCoulomb{}; +struct PairReaxFFComputeTabulatedLJCoulomb{}; struct PairReaxBuildListsFull{}; @@ -81,25 +85,25 @@ template struct PairReaxUpdateBond{}; template -struct PairReaxComputeBond1{}; +struct PairReaxFFComputeBond1{}; template -struct PairReaxComputeBond2{}; +struct PairReaxFFComputeBond2{}; template -struct PairReaxComputeMulti1{}; +struct PairReaxFFComputeMulti1{}; template -struct PairReaxComputeMulti2{}; +struct PairReaxFFComputeMulti2{}; template -struct PairReaxComputeAngular{}; +struct PairReaxFFComputeAngular{}; template -struct PairReaxComputeTorsion{}; +struct PairReaxFFComputeTorsion{}; template -struct PairReaxComputeHydrogen{}; +struct PairReaxFFComputeHydrogen{}; struct PairReaxFindBondZero{}; @@ -109,7 +113,7 @@ struct PairReaxFindBondSpecies{}; template -class PairReaxCKokkos : public PairReaxC { +class PairReaxFFKokkos : public PairReaxFF { public: enum {EnabledNeighFlags=FULL|HALF|HALFTHREAD}; enum {COUL_FLAG=1}; @@ -117,8 +121,8 @@ class PairReaxCKokkos : public PairReaxC { typedef ArrayTypes AT; typedef EV_FLOAT_REAX value_type; - PairReaxCKokkos(class LAMMPS *); - virtual ~PairReaxCKokkos(); + PairReaxFFKokkos(class LAMMPS *); + virtual ~PairReaxFFKokkos(); void ev_setup(int, int, int alloc = 1); void compute(int, int); @@ -130,27 +134,27 @@ class PairReaxCKokkos : public PairReaxC { template KOKKOS_INLINE_FUNCTION - void operator()(PairReaxComputePolar, const int&, EV_FLOAT_REAX&) const; + void operator()(PairReaxFFComputePolar, const int&, EV_FLOAT_REAX&) const; template KOKKOS_INLINE_FUNCTION - void operator()(PairReaxComputePolar, const int&) const; + void operator()(PairReaxFFComputePolar, const int&) const; template KOKKOS_INLINE_FUNCTION - void operator()(PairReaxComputeLJCoulomb, const int&, EV_FLOAT_REAX&) const; + void operator()(PairReaxFFComputeLJCoulomb, const int&, EV_FLOAT_REAX&) const; template KOKKOS_INLINE_FUNCTION - void operator()(PairReaxComputeLJCoulomb, const int&) const; + void operator()(PairReaxFFComputeLJCoulomb, const int&) const; template KOKKOS_INLINE_FUNCTION - void operator()(PairReaxComputeTabulatedLJCoulomb, const int&, EV_FLOAT_REAX&) const; + void operator()(PairReaxFFComputeTabulatedLJCoulomb, const int&, EV_FLOAT_REAX&) const; template KOKKOS_INLINE_FUNCTION - void operator()(PairReaxComputeTabulatedLJCoulomb, const int&) const; + void operator()(PairReaxFFComputeTabulatedLJCoulomb, const int&) const; KOKKOS_INLINE_FUNCTION void operator()(PairReaxBuildListsFull, const int&) const; @@ -183,55 +187,55 @@ class PairReaxCKokkos : public PairReaxC { template KOKKOS_INLINE_FUNCTION - void operator()(PairReaxComputeBond1, const int&, EV_FLOAT_REAX&) const; + void operator()(PairReaxFFComputeBond1, const int&, EV_FLOAT_REAX&) const; template KOKKOS_INLINE_FUNCTION - void operator()(PairReaxComputeBond1, const int&) const; + void operator()(PairReaxFFComputeBond1, const int&) const; template KOKKOS_INLINE_FUNCTION - void operator()(PairReaxComputeBond2, const int&, EV_FLOAT_REAX&) const; + void operator()(PairReaxFFComputeBond2, const int&, EV_FLOAT_REAX&) const; template KOKKOS_INLINE_FUNCTION - void operator()(PairReaxComputeBond2, const int&) const; + void operator()(PairReaxFFComputeBond2, const int&) const; template KOKKOS_INLINE_FUNCTION - void operator()(PairReaxComputeMulti1, const int&) const; + void operator()(PairReaxFFComputeMulti1, const int&) const; template KOKKOS_INLINE_FUNCTION - void operator()(PairReaxComputeMulti2, const int&, EV_FLOAT_REAX&) const; + void operator()(PairReaxFFComputeMulti2, const int&, EV_FLOAT_REAX&) const; template KOKKOS_INLINE_FUNCTION - void operator()(PairReaxComputeMulti2, const int&) const; + void operator()(PairReaxFFComputeMulti2, const int&) const; template KOKKOS_INLINE_FUNCTION - void operator()(PairReaxComputeAngular, const int&, EV_FLOAT_REAX&) const; + void operator()(PairReaxFFComputeAngular, const int&, EV_FLOAT_REAX&) const; template KOKKOS_INLINE_FUNCTION - void operator()(PairReaxComputeAngular, const int&) const; + void operator()(PairReaxFFComputeAngular, const int&) const; template KOKKOS_INLINE_FUNCTION - void operator()(PairReaxComputeTorsion, const int&, EV_FLOAT_REAX&) const; + void operator()(PairReaxFFComputeTorsion, const int&, EV_FLOAT_REAX&) const; template KOKKOS_INLINE_FUNCTION - void operator()(PairReaxComputeTorsion, const int&) const; + void operator()(PairReaxFFComputeTorsion, const int&) const; template KOKKOS_INLINE_FUNCTION - void operator()(PairReaxComputeHydrogen, const int&, EV_FLOAT_REAX&) const; + void operator()(PairReaxFFComputeHydrogen, const int&, EV_FLOAT_REAX&) const; template KOKKOS_INLINE_FUNCTION - void operator()(PairReaxComputeHydrogen, const int&) const; + void operator()(PairReaxFFComputeHydrogen, const int&) const; KOKKOS_INLINE_FUNCTION void operator()(PairReaxFindBondZero, const int&) const; @@ -338,7 +342,7 @@ class PairReaxCKokkos : public PairReaxC { void init_md(); int Init_Lookup_Tables(); void Deallocate_Lookup_Tables(); - void LR_vdW_Coulomb( int i, int j, double r_ij, LR_data *lr ); + void LR_vdW_Coulomb(int i, int j, double r_ij, ReaxFF::LR_data *lr); typedef Kokkos::DualView tdual_int_1d; Kokkos::DualView k_params_sing; @@ -432,7 +436,7 @@ class PairReaxCKokkos : public PairReaxC { int vdwflag, lgflag; F_FLOAT gp[39], p_boc1, p_boc2; - friend void pair_virial_fdotr_compute(PairReaxCKokkos*); + friend void pair_virial_fdotr_compute(PairReaxFFKokkos*); int bocnt,hbcnt,enobondsflag; @@ -457,11 +461,11 @@ class PairReaxCKokkos : public PairReaxC { }; template -struct PairReaxCKokkosFindBondFunctor { +struct PairReaxFFKokkosFindBondFunctor { typedef DeviceType device_type; typedef int value_type; - PairReaxCKokkos c; - PairReaxCKokkosFindBondFunctor(PairReaxCKokkos* c_ptr):c(*c_ptr) {}; + PairReaxFFKokkos c; + PairReaxFFKokkosFindBondFunctor(PairReaxFFKokkos* c_ptr):c(*c_ptr) {}; KOKKOS_INLINE_FUNCTION void join(volatile int &dst, @@ -476,11 +480,11 @@ struct PairReaxCKokkosFindBondFunctor { }; template -struct PairReaxCKokkosPackBondBufferFunctor { +struct PairReaxFFKokkosPackBondBufferFunctor { typedef DeviceType device_type; typedef int value_type; - PairReaxCKokkos c; - PairReaxCKokkosPackBondBufferFunctor(PairReaxCKokkos* c_ptr):c(*c_ptr) {}; + PairReaxFFKokkos c; + PairReaxFFKokkosPackBondBufferFunctor(PairReaxFFKokkos* c_ptr):c(*c_ptr) {}; KOKKOS_INLINE_FUNCTION void operator()(const int ii, int &j, const bool &final) const { diff --git a/src/MISC/fix_pair_tracker.cpp b/src/MISC/fix_pair_tracker.cpp new file mode 100644 index 0000000000..7939485aff --- /dev/null +++ b/src/MISC/fix_pair_tracker.cpp @@ -0,0 +1,369 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/ Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#include "fix_pair_tracker.h" +#include "atom.h" +#include "atom_vec.h" +#include "error.h" +#include "group.h" +#include "memory.h" +#include "modify.h" +#include "tokenizer.h" +#include "update.h" + +#include + +using namespace LAMMPS_NS; +using namespace FixConst; + +#define DELTA 1000 + +/* ---------------------------------------------------------------------- */ + +FixPairTracker::FixPairTracker(LAMMPS *lmp, int narg, char **arg) : + Fix(lmp, narg, arg), nvalues(0), vector(NULL), array(NULL), pack_choice(NULL) +{ + if (narg < 3) error->all(FLERR, "Illegal fix pair/tracker command"); + local_flag = 1; + + nevery = utils::inumeric(FLERR, arg[3], false, lmp); + if (nevery <= 0) error->all(FLERR, "Illegal fix pair/tracker command"); + local_freq = nevery; + + // If optional arguments included, this will be oversized + nvalues = narg - 4; + pack_choice = new FnPtrPack[nvalues]; + + tmin = -1; + type_filter = nullptr; + int iarg = 4; + nvalues = 0; + while (iarg < narg) { + if (strcmp(arg[iarg], "id1") == 0) { + pack_choice[nvalues++] = &FixPairTracker::pack_id1; + } else if (strcmp(arg[iarg], "id2") == 0) { + pack_choice[nvalues++] = &FixPairTracker::pack_id2; + + } else if (strcmp(arg[iarg], "time/created") == 0) { + pack_choice[nvalues++] = &FixPairTracker::pack_time_created; + } else if (strcmp(arg[iarg], "time/broken") == 0) { + pack_choice[nvalues++] = &FixPairTracker::pack_time_broken; + } else if (strcmp(arg[iarg], "time/total") == 0) { + pack_choice[nvalues++] = &FixPairTracker::pack_time_total; + + } else if (strcmp(arg[iarg], "x") == 0) { + pack_choice[nvalues++] = &FixPairTracker::pack_x; + } else if (strcmp(arg[iarg], "y") == 0) { + pack_choice[nvalues++] = &FixPairTracker::pack_y; + } else if (strcmp(arg[iarg], "z") == 0) { + pack_choice[nvalues++] = &FixPairTracker::pack_z; + + } else if (strcmp(arg[iarg], "r/min") == 0) { + pack_choice[nvalues++] = &FixPairTracker::pack_rmin; + } else if (strcmp(arg[iarg], "r/ave") == 0) { + pack_choice[nvalues++] = &FixPairTracker::pack_rave; + + } else if (strcmp(arg[iarg], "time/min") == 0) { + if (iarg + 1 >= narg) error->all(FLERR, "Invalid keyword in fix pair/tracker command"); + tmin = utils::numeric(FLERR, arg[iarg + 1], false, lmp); + iarg++; + + } else if (strcmp(arg[iarg], "type/include") == 0) { + if (iarg + 1 >= narg) error->all(FLERR, "Invalid keyword in fix pair/tracker command"); + int ntypes = atom->ntypes; + + int i, j, itype, jtype, in, jn, infield, jnfield; + int inlo, inhi, jnlo, jnhi; + char *istr, *jstr; + if (!type_filter) { + memory->create(type_filter, ntypes + 1, ntypes + 1, "fix/pair/tracker:type_filter"); + + for (i = 0; i <= ntypes; i++) { + for (j = 0; j <= ntypes; j++) { type_filter[i][j] = 0; } + } + } + + in = strlen(arg[iarg + 1]) + 1; + istr = new char[in]; + strcpy(istr, arg[iarg + 1]); + std::vector iwords = Tokenizer(istr, ",").as_vector(); + infield = iwords.size(); + + jn = strlen(arg[iarg + 2]) + 1; + jstr = new char[jn]; + strcpy(jstr, arg[iarg + 2]); + std::vector jwords = Tokenizer(jstr, ",").as_vector(); + jnfield = jwords.size(); + + for (i = 0; i < infield; i++) { + const char *ifield = iwords[i].c_str(); + utils::bounds(FLERR, ifield, 1, ntypes, inlo, inhi, error); + + for (j = 0; j < jnfield; j++) { + const char *jfield = jwords[j].c_str(); + utils::bounds(FLERR, jfield, 1, ntypes, jnlo, jnhi, error); + + for (itype = inlo; itype <= inhi; itype++) { + for (jtype = jnlo; jtype <= jnhi; jtype++) { + type_filter[itype][jtype] = 1; + type_filter[jtype][itype] = 1; + } + } + } + } + + delete[] istr; + delete[] jstr; + + iarg += 2; + + } else + error->all(FLERR, "Invalid keyword in fix pair/tracker command"); + + iarg++; + } + + if (nvalues == 1) + size_local_cols = 0; + else + size_local_cols = nvalues; + + nmax = 0; + ncount = 0; + vector = NULL; + array = NULL; +} + +/* ---------------------------------------------------------------------- */ + +FixPairTracker::~FixPairTracker() +{ + delete[] pack_choice; + + memory->destroy(vector); + memory->destroy(array); + memory->destroy(type_filter); +} + +/* ---------------------------------------------------------------------- */ + +int FixPairTracker::setmask() +{ + int mask = 0; + mask |= POST_FORCE; + return mask; +} + +/* ---------------------------------------------------------------------- */ + +void FixPairTracker::init() +{ + // Set size of array/vector + ncount = 0; + + if (ncount > nmax) reallocate(ncount); + + size_local_rows = ncount; +} + +/* ---------------------------------------------------------------------- */ + +void FixPairTracker::lost_contact(int i, int j, double time_tmp, double nstep_tmp, double rsum_tmp, + double rmin_tmp) +{ + + double time = update->atime + (update->ntimestep - update->atimestep) * update->dt; + if ((time - time_tmp) < tmin) return; + + if (type_filter) { + int *type = atom->type; + if (type_filter[type[i]][type[j]] == 0) return; + } + + int *mask = atom->mask; + if (!(mask[i] & groupbit)) return; + if (!(mask[j] & groupbit)) return; + + if (ncount == nmax) reallocate(ncount); + + index_i = i; + index_j = j; + + rmin = rmin_tmp; + rsum = rsum_tmp; + time_initial = time_tmp; + nstep_initial = nstep_tmp; + + // fill vector or array with local values + if (nvalues == 1) { + (this->*pack_choice[0])(0); + } else { + for (int k = 0; k < nvalues; k++) { (this->*pack_choice[k])(k); } + } + + ncount += 1; +} + +/* ---------------------------------------------------------------------- */ + +void FixPairTracker::post_force(int /*vflag*/) +{ + if (update->ntimestep % nevery == 0) { + size_local_rows = ncount; + ncount = 0; + } +} + +/* ---------------------------------------------------------------------- */ + +void FixPairTracker::reallocate(int n) +{ + // grow vector or array + while (nmax <= n) nmax += DELTA; + + if (nvalues == 1) { + memory->grow(vector, nmax, "fix_pair_tracker:vector"); + vector_local = vector; + } else { + memory->grow(array, nmax, nvalues, "fix_pair_tracker:array"); + array_local = array; + } +} + +/* ---------------------------------------------------------------------- + memory usage of local data +------------------------------------------------------------------------- */ + +double FixPairTracker::memory_usage() +{ + double bytes = nmax * nvalues * sizeof(double); + bytes += nmax * 2 * sizeof(int); + return bytes; +} + +/* ---------------------------------------------------------------------- + one method for every keyword fix pair/tracker can output + the atom property is packed into a local vector or array +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- */ + +void FixPairTracker::pack_time_created(int n) +{ + if (nvalues == 1) + vector[ncount] = time_initial; + else + array[ncount][n] = time_initial; +} + +/* ---------------------------------------------------------------------- */ + +void FixPairTracker::pack_time_broken(int n) +{ + double time = update->atime + (update->ntimestep - update->atimestep) * update->dt; + if (nvalues == 1) + vector[ncount] = time; + else + array[ncount][n] = time; +} + +/* ---------------------------------------------------------------------- */ + +void FixPairTracker::pack_time_total(int n) +{ + double time = update->atime + (update->ntimestep - update->atimestep) * update->dt; + if (nvalues == 1) + vector[ncount] = time - time_initial; + else + array[ncount][n] = time - time_initial; +} + +/* ---------------------------------------------------------------------- */ + +void FixPairTracker::pack_id1(int n) +{ + tagint *tag = atom->tag; + + if (nvalues == 1) + vector[ncount] = tag[index_i]; + else + array[ncount][n] = tag[index_i]; +} + +/* ---------------------------------------------------------------------- */ + +void FixPairTracker::pack_id2(int n) +{ + tagint *tag = atom->tag; + + if (nvalues == 1) + vector[ncount] = tag[index_j]; + else + array[ncount][n] = tag[index_j]; +} + +/* ---------------------------------------------------------------------- */ + +void FixPairTracker::pack_x(int n) +{ + double **x = atom->x; + + if (nvalues == 1) + vector[ncount] = (x[index_i][0] + x[index_j][0]) / 2; + else + array[ncount][n] = (x[index_i][0] + x[index_j][0]) / 2; +} + +/* ---------------------------------------------------------------------- */ + +void FixPairTracker::pack_y(int n) +{ + double **x = atom->x; + + if (nvalues == 1) + vector[ncount] = (x[index_i][1] + x[index_j][1]) / 2; + else + array[ncount][n] = (x[index_i][1] + x[index_j][1]) / 2; +} + +/* ---------------------------------------------------------------------- */ + +void FixPairTracker::pack_z(int n) +{ + double **x = atom->x; + + if (nvalues == 1) + vector[ncount] = (x[index_i][2] + x[index_j][2]) / 2; + else + array[ncount][n] = (x[index_i][2] + x[index_j][2]) / 2; +} + +/* ---------------------------------------------------------------------- */ + +void FixPairTracker::pack_rmin(int n) +{ + if (nvalues == 1) + vector[ncount] = rmin; + else + array[ncount][n] = rmin; +} + +/* ---------------------------------------------------------------------- */ + +void FixPairTracker::pack_rave(int n) +{ + if (nvalues == 1) + vector[ncount] = rsum / (update->ntimestep - nstep_initial); + else + array[ncount][n] = rsum / (update->ntimestep - nstep_initial); +} diff --git a/src/MISC/fix_pair_tracker.h b/src/MISC/fix_pair_tracker.h new file mode 100644 index 0000000000..7c2e3ff322 --- /dev/null +++ b/src/MISC/fix_pair_tracker.h @@ -0,0 +1,85 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/ Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef FIX_CLASS +// clang-format off +FixStyle(pair/tracker,FixPairTracker); +// clang-format on +#else + +#ifndef LMP_FIX_PAIR_TRACKING_H +#define LMP_FIX_PAIR_TRACKING_H + +#include "fix.h" + +namespace LAMMPS_NS { + +class FixPairTracker : public Fix { + public: + FixPairTracker(class LAMMPS *, int, char **); + ~FixPairTracker(); + int setmask(); + void init(); + void post_force(int); + double memory_usage(); + void lost_contact(int, int, double, double, double, double); + + private: + int nvalues, nmax; + int index_i, index_j; + double tmin, rmin, rsum, time_initial, nstep_initial; + + double *vector; + double **array; + int **type_filter; + + int ncount; + + void reallocate(int); + + typedef void (FixPairTracker::*FnPtrPack)(int); + FnPtrPack *pack_choice; // ptrs to pack functions + + void pack_id1(int); + void pack_id2(int); + + void pack_time_created(int); + void pack_time_broken(int); + void pack_time_total(int); + + void pack_x(int); + void pack_y(int); + void pack_z(int); + + void pack_rmin(int); + void pack_rave(int); +}; + +} // namespace LAMMPS_NS + +#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: Invalid keyword in fix pair/tracker command + +Self-explanatory. + +*/ diff --git a/src/MISC/pair_tracker.cpp b/src/MISC/pair_tracker.cpp new file mode 100644 index 0000000000..2069561ee9 --- /dev/null +++ b/src/MISC/pair_tracker.cpp @@ -0,0 +1,478 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#include "pair_tracker.h" + +#include "atom.h" +#include "comm.h" +#include "error.h" +#include "fix.h" +#include "fix_dummy.h" +#include "fix_neigh_history.h" +#include "fix_pair_tracker.h" +#include "force.h" +#include "memory.h" +#include "modify.h" +#include "neigh_list.h" +#include "neigh_request.h" +#include "neighbor.h" +#include "update.h" + +using namespace LAMMPS_NS; + +/* ---------------------------------------------------------------------- */ + +PairTracker::PairTracker(LAMMPS *lmp) : Pair(lmp) +{ + single_enable = 1; + no_virial_fdotr_compute = 1; + + neighprev = 0; + history = 1; + size_history = 4; + nondefault_history_transfer = 1; + + finitecutflag = 0; + + // create dummy fix as placeholder for FixNeighHistory + // this is so final order of Modify:fix will conform to input script + + fix_history = nullptr; + modify->add_fix("NEIGH_HISTORY_TRACK_DUMMY all DUMMY"); + fix_dummy = (FixDummy *) modify->fix[modify->nfix - 1]; +} + +/* ---------------------------------------------------------------------- */ + +PairTracker::~PairTracker() +{ + if (!fix_history) + modify->delete_fix("NEIGH_HISTORY_TRACK_DUMMY"); + else + modify->delete_fix("NEIGH_HISTORY_TRACK"); + + if (allocated) { + memory->destroy(setflag); + memory->destroy(cutsq); + memory->destroy(cut); + + delete[] onerad_dynamic; + delete[] onerad_frozen; + delete[] maxrad_dynamic; + delete[] maxrad_frozen; + } +} + +/* ---------------------------------------------------------------------- */ + +void PairTracker::compute(int eflag, int vflag) +{ + int i, j, ii, jj, inum, jnum, itype, jtype; + double xtmp, ytmp, ztmp, delx, dely, delz, time; + double radi, radj, radsum, rsq, r; + int *ilist, *jlist, *numneigh, **firstneigh; + int *touch, **firsttouch; + double *data, *alldata, **firstdata; + + int updateflag = 1; + if (update->setupflag) updateflag = 0; + ev_init(eflag, vflag); + + double **x = atom->x; + double *radius = atom->radius; + int *type = atom->type; + + inum = list->inum; + ilist = list->ilist; + numneigh = list->numneigh; + firstneigh = list->firstneigh; + firsttouch = fix_history->firstflag; + firstdata = fix_history->firstvalue; + + // loop over neighbors of my atoms + for (ii = 0; ii < inum; ii++) { + i = ilist[ii]; + xtmp = x[i][0]; + ytmp = x[i][1]; + ztmp = x[i][2]; + if (finitecutflag) radi = radius[i]; + itype = type[i]; + touch = firsttouch[i]; + alldata = firstdata[i]; + jlist = firstneigh[i]; + jnum = numneigh[i]; + + for (jj = 0; jj < jnum; jj++) { + j = jlist[jj]; + j &= NEIGHMASK; + + delx = xtmp - x[j][0]; + dely = ytmp - x[j][1]; + delz = ztmp - x[j][2]; + rsq = delx * delx + dely * dely + delz * delz; + r = sqrt(rsq); + + if (finitecutflag) { + radj = radius[j]; + radsum = radi + radj; + + if (rsq >= radsum * radsum) { + + data = &alldata[size_history * jj]; + if (touch[jj] == 1) { + fix_pair_tracker->lost_contact(i, j, data[0], data[1], data[2], data[3]); + } + touch[jj] = 0; + data[0] = 0.0; // initial time + data[1] = 0.0; // initial timestep + data[2] = 0.0; // sum of r, may overflow + data[3] = 0.0; // min of r + + } else { + + data = &alldata[size_history * jj]; + if (touch[jj] == 0) { + time = update->atime + (update->ntimestep - update->atimestep) * update->dt; + data[0] = time; + data[1] = (double) update->ntimestep; + data[2] = r; + data[3] = r; + } else if (updateflag) { + data[2] += r; + if (data[3] > r) data[3] = r; + } + touch[jj] = 1; + } + } else { + jtype = type[j]; + if (rsq >= cutsq[itype][jtype]) { + + data = &alldata[size_history * jj]; + if (touch[jj] == 1) { + fix_pair_tracker->lost_contact(i, j, data[0], data[1], data[2], data[3]); + } + + touch[jj] = 0; + data[0] = 0.0; // initial time + data[1] = 0.0; // initial timestep + data[2] = 0.0; // sum of r, may overflow + data[3] = 0.0; // min of r + + } else { + + data = &alldata[size_history * jj]; + if (touch[jj] == 0) { + time = update->atime + (update->ntimestep - update->atimestep) * update->dt; + data[0] = time; + data[1] = (double) update->ntimestep; + data[2] = r; + data[3] = r; + } else if (updateflag) { + data[2] += r; + if (data[3] > r) data[3] = r; + } + touch[jj] = 1; + } + } + } + } +} + +/* ---------------------------------------------------------------------- + allocate all arrays +------------------------------------------------------------------------- */ + +void PairTracker::allocate() +{ + allocated = 1; + int n = atom->ntypes; + + memory->create(setflag, n + 1, n + 1, "pair:setflag"); + for (int i = 1; i <= n; i++) + for (int j = i; j <= n; j++) setflag[i][j] = 0; + + memory->create(cutsq, n + 1, n + 1, "pair:cutsq"); + memory->create(cut, n + 1, n + 1, "pair:cut"); + + onerad_dynamic = new double[n + 1]; + onerad_frozen = new double[n + 1]; + maxrad_dynamic = new double[n + 1]; + maxrad_frozen = new double[n + 1]; +} + +/* ---------------------------------------------------------------------- + global settings +------------------------------------------------------------------------- */ + +void PairTracker::settings(int narg, char **arg) +{ + if (narg != 0 && narg != 1) error->all(FLERR, "Illegal pair_style command"); + + if (narg == 1) { + if (strcmp(arg[0], "finite") == 0) + finitecutflag = 1; + else + error->all(FLERR, "Illegal pair_style command"); + } +} + +/* ---------------------------------------------------------------------- + set coeffs for one or more type pairs +------------------------------------------------------------------------- */ + +void PairTracker::coeff(int narg, char **arg) +{ + if (narg > 2 && finitecutflag) error->all(FLERR, "Incorrect args for pair coefficients"); + if (narg != 3 && !finitecutflag) error->all(FLERR, "Incorrect args for pair coefficients"); + if (!allocated) allocate(); + + int ilo, ihi, jlo, jhi; + utils::bounds(FLERR, arg[0], 1, atom->ntypes, ilo, ihi, error); + utils::bounds(FLERR, arg[1], 1, atom->ntypes, jlo, jhi, error); + + double cut_one = 0.0; + if (!finitecutflag) cut_one = utils::numeric(FLERR, arg[2], false, lmp); + + int count = 0; + for (int i = ilo; i <= ihi; i++) { + for (int j = MAX(jlo, i); j <= jhi; j++) { + setflag[i][j] = 1; + cut[i][j] = cut_one; + count++; + } + } + + if (count == 0) error->all(FLERR, "Incorrect args for pair coefficients"); +} + +/* ---------------------------------------------------------------------- + init specific to this pair style +------------------------------------------------------------------------- */ + +void PairTracker::init_style() +{ + int i; + + // error and warning checks + + if (!atom->radius_flag && finitecutflag) + error->all(FLERR, "Pair tracker requires atom attribute radius for finite cutoffs"); + + // need a history neigh list + + int irequest = neighbor->request(this, instance_me); + if (finitecutflag) { + neighbor->requests[irequest]->size = 1; + neighbor->requests[irequest]->history = 1; + // history flag won't affect results, but match granular pairstyles + // so neighborlist can be copied to reduce overhead + } + + // if history is stored and first init, create Fix to store history + // it replaces FixDummy, created in the constructor + // this is so its order in the fix list is preserved + + if (fix_history == nullptr) { + char dnumstr[16]; + sprintf(dnumstr, "%d", size_history); + char **fixarg = new char *[4]; + fixarg[0] = (char *) "NEIGH_HISTORY_TRACK"; + fixarg[1] = (char *) "all"; + fixarg[2] = (char *) "NEIGH_HISTORY"; + fixarg[3] = dnumstr; + modify->replace_fix("NEIGH_HISTORY_TRACK_DUMMY", 4, fixarg, 1); + delete[] fixarg; + int ifix = modify->find_fix("NEIGH_HISTORY_TRACK"); + fix_history = (FixNeighHistory *) modify->fix[ifix]; + fix_history->pair = this; + fix_history->use_bit_flag = 0; + } + + if (finitecutflag) { + + if (force->pair->beyond_contact) + error->all(FLERR, + "Pair tracker incompatible with granular pairstyles that extend beyond contact"); + // check for FixPour and FixDeposit so can extract particle radii + + int ipour; + for (ipour = 0; ipour < modify->nfix; ipour++) + if (strcmp(modify->fix[ipour]->style, "pour") == 0) break; + if (ipour == modify->nfix) ipour = -1; + + int idep; + for (idep = 0; idep < modify->nfix; idep++) + if (strcmp(modify->fix[idep]->style, "deposit") == 0) break; + if (idep == modify->nfix) idep = -1; + + // set maxrad_dynamic and maxrad_frozen for each type + // include future FixPour and FixDeposit particles as dynamic + + int itype; + for (i = 1; i <= atom->ntypes; i++) { + onerad_dynamic[i] = onerad_frozen[i] = 0.0; + if (ipour >= 0) { + itype = i; + onerad_dynamic[i] = *((double *) modify->fix[ipour]->extract("radius", itype)); + } + if (idep >= 0) { + itype = i; + onerad_dynamic[i] = *((double *) modify->fix[idep]->extract("radius", itype)); + } + } + + double *radius = atom->radius; + int *mask = atom->mask; + int *type = atom->type; + int nlocal = atom->nlocal; + + for (i = 0; i < nlocal; i++) + if (mask[i] & freeze_group_bit) + onerad_frozen[type[i]] = MAX(onerad_frozen[type[i]], radius[i]); + else + onerad_dynamic[type[i]] = MAX(onerad_dynamic[type[i]], radius[i]); + + MPI_Allreduce(&onerad_dynamic[1], &maxrad_dynamic[1], atom->ntypes, MPI_DOUBLE, MPI_MAX, world); + MPI_Allreduce(&onerad_frozen[1], &maxrad_frozen[1], atom->ntypes, MPI_DOUBLE, MPI_MAX, world); + } + + int ifix = modify->find_fix("NEIGH_HISTORY_TRACK"); + if (ifix < 0) error->all(FLERR, "Could not find pair fix neigh history ID"); + fix_history = (FixNeighHistory *) modify->fix[ifix]; + + ifix = modify->find_fix_by_style("pair/tracker"); + if (ifix < 0) error->all(FLERR, "Cannot use pair tracker without fix pair/tracker"); + fix_pair_tracker = (FixPairTracker *) modify->fix[ifix]; +} + +/* ---------------------------------------------------------------------- + init for one type pair i,j and corresponding j,i +------------------------------------------------------------------------- */ + +double PairTracker::init_one(int i, int j) +{ + if (!allocated) allocate(); + + // always mix prefactors geometrically + + if (setflag[i][j] == 0) { cut[i][j] = mix_distance(cut[i][i], cut[j][j]); } + + cut[j][i] = cut[i][j]; + + // if finite, cutoff = sum of max I,J radii for + // dynamic/dynamic & dynamic/frozen interactions, but not frozen/frozen + double cutoff; + if (finitecutflag) { + cutoff = maxrad_dynamic[i] + maxrad_dynamic[j]; + cutoff = MAX(cutoff, maxrad_frozen[i] + maxrad_dynamic[j]); + cutoff = MAX(cutoff, maxrad_dynamic[i] + maxrad_frozen[j]); + } else { + cutoff = cut[i][j]; + } + return cutoff; +} + +/* ---------------------------------------------------------------------- + proc 0 writes to restart file +------------------------------------------------------------------------- */ + +void PairTracker::write_restart(FILE *fp) +{ + write_restart_settings(fp); + + int i, j; + for (i = 1; i <= atom->ntypes; i++) + for (j = i; j <= atom->ntypes; j++) { + fwrite(&setflag[i][j], sizeof(int), 1, fp); + if (setflag[i][j]) { fwrite(&cut[i][j], sizeof(double), 1, fp); } + } +} + +/* ---------------------------------------------------------------------- + proc 0 reads from restart file, bcasts +------------------------------------------------------------------------- */ + +void PairTracker::read_restart(FILE *fp) +{ + read_restart_settings(fp); + allocate(); + + int i, j; + int me = comm->me; + for (i = 1; i <= atom->ntypes; i++) + for (j = i; j <= atom->ntypes; j++) { + if (me == 0) utils::sfread(FLERR, &setflag[i][j], sizeof(int), 1, fp, nullptr, error); + MPI_Bcast(&setflag[i][j], 1, MPI_INT, 0, world); + if (setflag[i][j]) { + if (me == 0) { utils::sfread(FLERR, &cut[i][j], sizeof(double), 1, fp, nullptr, error); } + MPI_Bcast(&cut[i][j], 1, MPI_DOUBLE, 0, world); + } + } +} + +/* ---------------------------------------------------------------------- + proc 0 writes to restart file +------------------------------------------------------------------------- */ + +void PairTracker::write_restart_settings(FILE *fp) +{ + fwrite(&mix_flag, sizeof(int), 1, fp); +} + +/* ---------------------------------------------------------------------- + proc 0 reads from restart file, bcasts +------------------------------------------------------------------------- */ + +void PairTracker::read_restart_settings(FILE *fp) +{ + if (comm->me == 0) { utils::sfread(FLERR, &mix_flag, sizeof(int), 1, fp, nullptr, error); } + MPI_Bcast(&mix_flag, 1, MPI_INT, 0, world); +} + +/* ---------------------------------------------------------------------- */ + +double PairTracker::single(int /*i*/, int /*j*/, int /*itype*/, int /*jtype*/, double /*rsq*/, + double /*factor_coul*/, double /*factor_lj*/, double &/*fforce*/) +{ + return 0.0; +} + +/* ---------------------------------------------------------------------- + transfer history during fix/neigh/history exchange + only needed if any history entries i-j are not just negative of j-i entries +------------------------------------------------------------------------- */ + +void PairTracker::transfer_history(double *source, double *target) +{ + for (int i = 0; i < size_history; i++) target[i] = source[i]; +} + +/* ---------------------------------------------------------------------- + self-interaction range of particle if finite particles +------------------------------------------------------------------------- */ + +double PairTracker::atom2cut(int i) +{ + double cut = atom->radius[i] * 2; + return cut; +} + +/* ---------------------------------------------------------------------- + maximum interaction range for two finite particles +------------------------------------------------------------------------- */ + +double PairTracker::radii2cut(double r1, double r2) +{ + double cut = r1 + r2; + return cut; +} diff --git a/src/MISC/pair_tracker.h b/src/MISC/pair_tracker.h new file mode 100644 index 0000000000..c6825c410e --- /dev/null +++ b/src/MISC/pair_tracker.h @@ -0,0 +1,91 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef PAIR_CLASS +// clang-format off +PairStyle(tracker,PairTracker); +// clang-format on +#else + +#ifndef LMP_PAIR_TRACKER_H +#define LMP_PAIR_TRACKER_H + +#include "pair.h" + +namespace LAMMPS_NS { + +class PairTracker : public Pair { + public: + PairTracker(class LAMMPS *); + virtual ~PairTracker(); + virtual void compute(int, int); + virtual void settings(int, char **); + void coeff(int, char **); + void init_style(); + double init_one(int, int); + void write_restart(FILE *); + void read_restart(FILE *); + void write_restart_settings(FILE *); + void read_restart_settings(FILE *); + virtual double single(int, int, int, int, double, double, double, double &); + double atom2cut(int); + double radii2cut(double, double); + + protected: + int sizeflag; + int history; + int size_history; + int neighprev; + double **cut; + double *onerad_dynamic, *onerad_frozen; + double *maxrad_dynamic, *maxrad_frozen; + int freeze_group_bit; + + class FixDummy *fix_dummy; + class FixNeighHistory *fix_history; + class FixPairTracker *fix_pair_tracker; + + void transfer_history(double *, double *); + void allocate(); +}; + +} // namespace LAMMPS_NS + +#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. + +E: Pair tracker requires atom attribute radius for finite cutoffs + +The atom style defined does not have these attributes. + +E: Could not find pair fix neigh history ID + +The associated fix neigh/history is missing + +E: Cannot use pair tracker without fix pair/tracker + +This pairstyle requires one to define a pair/tracker fix + +*/ diff --git a/src/ML-IAP/pair_mliap.cpp b/src/ML-IAP/pair_mliap.cpp index 0d2a80635a..64c5a547be 100644 --- a/src/ML-IAP/pair_mliap.cpp +++ b/src/ML-IAP/pair_mliap.cpp @@ -264,8 +264,7 @@ void PairMLIAP::e_tally(MLIAPData* data) add virial contribution into global and per-atom accumulators ------------------------------------------------------------------------- */ -void PairMLIAP::v_tally(int i, int j, - double *fij, double *rij) +void PairMLIAP::v_tally(int i, int j, double *fij, double *rij) { double v[6]; diff --git a/src/ML-QUIP/pair_quip.cpp b/src/ML-QUIP/pair_quip.cpp index a9d3fa61e2..f1a2eb8a4a 100644 --- a/src/ML-QUIP/pair_quip.cpp +++ b/src/ML-QUIP/pair_quip.cpp @@ -1,4 +1,3 @@ -// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories @@ -28,6 +27,7 @@ #include "neigh_list.h" #include "neigh_request.h" #include "neighbor.h" +#include "potential_file_reader.h" #include "update.h" #include @@ -45,7 +45,7 @@ PairQUIP::PairQUIP(LAMMPS *lmp) : Pair(lmp) no_virial_fdotr_compute = 1; manybody_flag = 1; centroidstressflag = CENTROID_NOTAVAIL; - + unit_convert_flag = utils::NOCONVERT; map = nullptr; quip_potential = nullptr; quip_file = nullptr; @@ -57,11 +57,11 @@ PairQUIP::~PairQUIP() if (allocated) { memory->destroy(setflag); memory->destroy(cutsq); - delete [] map; + delete[] map; } - delete [] quip_potential; - delete [] quip_file; - delete [] quip_string; + delete[] quip_potential; + delete[] quip_file; + delete[] quip_string; } void PairQUIP::compute(int eflag, int vflag) @@ -83,7 +83,7 @@ void PairQUIP::compute(int eflag, int vflag) double *quip_local_e, *quip_force, *quip_local_virial, *quip_virial, quip_energy, *lattice; - ev_init(eflag,vflag); + ev_init(eflag, vflag); inum = list->inum; ilist = list->ilist; @@ -91,7 +91,7 @@ void PairQUIP::compute(int eflag, int vflag) firstneigh = list->firstneigh; sum_num_neigh = 0; - quip_num_neigh = new int [inum]; + quip_num_neigh = new int[inum]; for (ii = 0; ii < inum; ii++) { i = ilist[ii]; @@ -99,7 +99,7 @@ void PairQUIP::compute(int eflag, int vflag) sum_num_neigh += numneigh[i]; } - quip_neigh = new int [sum_num_neigh]; + quip_neigh = new int[sum_num_neigh]; iquip = 0; for (ii = 0; ii < inum; ii++) { @@ -114,15 +114,14 @@ void PairQUIP::compute(int eflag, int vflag) } atomic_numbers = new int[ntotal]; - for (ii = 0; ii < ntotal; ii++) - atomic_numbers[ii] = map[type[ii]]; + for (ii = 0; ii < ntotal; ii++) atomic_numbers[ii] = map[type[ii]]; - quip_local_e = new double [ntotal]; - quip_force = new double [ntotal*3]; - quip_local_virial = new double [ntotal*9]; - quip_virial = new double [9]; + quip_local_e = new double[ntotal]; + quip_force = new double[ntotal * 3]; + quip_local_virial = new double[ntotal * 9]; + quip_virial = new double[9]; - lattice = new double [9]; + lattice = new double[9]; lattice[0] = domain->xprd; lattice[1] = 0.0; lattice[2] = 0.0; @@ -138,81 +137,68 @@ void PairQUIP::compute(int eflag, int vflag) int tmplarge = 0, toolarge = 0; for (ii = 0; ii < ntotal; ++ii) { tmptag[ii] = tag[ii]; - if (tag[ii] > MAXSMALLINT) tmplarge=1; + if (tag[ii] > MAXSMALLINT) tmplarge = 1; } - MPI_Allreduce(&tmplarge,&toolarge,1,MPI_INT,MPI_MAX,world); - if (toolarge > 0) - error->all(FLERR,"Pair style quip does not support 64-bit atom IDs"); + MPI_Allreduce(&tmplarge, &toolarge, 1, MPI_INT, MPI_MAX, world); + if (toolarge > 0) error->all(FLERR, "Pair style quip does not support 64-bit atom IDs"); - quip_lammps_wrapper(&nlocal,&nghost,atomic_numbers,tmptag, - &inum,&sum_num_neigh,ilist, - quip_num_neigh,quip_neigh,lattice, - quip_potential,&n_quip_potential,&x[0][0], - &quip_energy,quip_local_e,quip_virial, - quip_local_virial,quip_force); + quip_lammps_wrapper(&nlocal, &nghost, atomic_numbers, tmptag, &inum, &sum_num_neigh, ilist, + quip_num_neigh, quip_neigh, lattice, quip_potential, &n_quip_potential, + &x[0][0], &quip_energy, quip_local_e, quip_virial, quip_local_virial, + quip_force); delete[] tmptag; #else - quip_lammps_wrapper(&nlocal,&nghost,atomic_numbers,tag, - &inum,&sum_num_neigh,ilist, - quip_num_neigh,quip_neigh,lattice, - quip_potential,&n_quip_potential,&x[0][0], - &quip_energy,quip_local_e,quip_virial, - quip_local_virial,quip_force); + quip_lammps_wrapper(&nlocal, &nghost, atomic_numbers, tag, &inum, &sum_num_neigh, ilist, + quip_num_neigh, quip_neigh, lattice, quip_potential, &n_quip_potential, + &x[0][0], &quip_energy, quip_local_e, quip_virial, quip_local_virial, + quip_force); #endif iquip = 0; for (ii = 0; ii < ntotal; ii++) { - for (jj = 0; jj < 3; jj++) { - f[ii][jj] += quip_force[iquip]; - iquip++; - } - } - - if (eflag_global) { - eng_vdwl = quip_energy; - } - - if (eflag_atom) { - for (ii = 0; ii < ntotal; ii++) { - eatom[ii] = quip_local_e[ii]; + for (jj = 0; jj < 3; jj++) { + f[ii][jj] += quip_force[iquip]; + iquip++; } } + if (eflag_global) { eng_vdwl = quip_energy; } + + if (eflag_atom) { + for (ii = 0; ii < ntotal; ii++) { eatom[ii] = quip_local_e[ii]; } + } + if (vflag_global) { - virial[0] = quip_virial[0]; - virial[1] = quip_virial[4]; - virial[2] = quip_virial[8]; - virial[3] = (quip_virial[3] + quip_virial[1])*0.5; - virial[4] = (quip_virial[2] + quip_virial[6])*0.5; - virial[5] = (quip_virial[5] + quip_virial[7])*0.5; + virial[0] = quip_virial[0]; + virial[1] = quip_virial[4]; + virial[2] = quip_virial[8]; + virial[3] = (quip_virial[3] + quip_virial[1]) * 0.5; + virial[4] = (quip_virial[2] + quip_virial[6]) * 0.5; + virial[5] = (quip_virial[5] + quip_virial[7]) * 0.5; } if (vflag_atom) { int iatom = 0; - for (ii = 0; ii < ntotal; ii++) { - vatom[ii][0] += quip_local_virial[iatom+0]; - vatom[ii][1] += quip_local_virial[iatom+4]; - vatom[ii][2] += quip_local_virial[iatom+8]; - vatom[ii][3] += (quip_local_virial[iatom+3] + - quip_local_virial[iatom+1])*0.5; - vatom[ii][4] += (quip_local_virial[iatom+2] + - quip_local_virial[iatom+6])*0.5; - vatom[ii][5] += (quip_local_virial[iatom+5] + - quip_local_virial[iatom+7])*0.5; - iatom += 9; - } + for (ii = 0; ii < ntotal; ii++) { + vatom[ii][0] += quip_local_virial[iatom + 0]; + vatom[ii][1] += quip_local_virial[iatom + 4]; + vatom[ii][2] += quip_local_virial[iatom + 8]; + vatom[ii][3] += (quip_local_virial[iatom + 3] + quip_local_virial[iatom + 1]) * 0.5; + vatom[ii][4] += (quip_local_virial[iatom + 2] + quip_local_virial[iatom + 6]) * 0.5; + vatom[ii][5] += (quip_local_virial[iatom + 5] + quip_local_virial[iatom + 7]) * 0.5; + iatom += 9; + } } - delete [] atomic_numbers; - delete [] quip_num_neigh; - delete [] quip_neigh; - delete [] quip_local_e; - delete [] quip_force; - delete [] quip_virial; - delete [] quip_local_virial; - delete [] lattice; - + delete[] atomic_numbers; + delete[] quip_num_neigh; + delete[] quip_neigh; + delete[] quip_local_e; + delete[] quip_force; + delete[] quip_virial; + delete[] quip_local_virial; + delete[] lattice; } /* ---------------------------------------------------------------------- @@ -221,18 +207,19 @@ void PairQUIP::compute(int eflag, int vflag) void PairQUIP::settings(int narg, char ** /* arg */) { - if (narg != 0) error->all(FLERR,"Illegal pair_style command"); + if (narg != 0) error->all(FLERR, "Illegal pair_style command"); // check if linked to the correct QUIP library API version // as of 2017-07-19 this is API_VERSION 1 if (quip_lammps_api_version() != 1) - error->all(FLERR,"QUIP LAMMPS wrapper API version is not compatible " - "with this version of LAMMPS"); + error->all(FLERR, + "QUIP LAMMPS wrapper API version is not compatible " + "with this version of LAMMPS"); // QUIP potentials are parameterized in metal units - if (strcmp("metal",update->unit_style) != 0) - error->all(FLERR,"QUIP potentials require 'metal' units"); + if (strcmp("metal", update->unit_style) != 0) + error->all(FLERR, "QUIP potentials require 'metal' units"); } /* ---------------------------------------------------------------------- @@ -243,9 +230,9 @@ void PairQUIP::allocate() allocated = 1; int n = atom->ntypes; - setflag = memory->create(setflag,n+1,n+1,"pair:setflag"); - cutsq = memory->create(cutsq,n+1,n+1,"pair:cutsq"); - map = new int[n+1]; + setflag = memory->create(setflag, n + 1, n + 1, "pair:setflag"); + cutsq = memory->create(cutsq, n + 1, n + 1, "pair:cutsq"); + map = new int[n + 1]; } void PairQUIP::coeff(int narg, char **arg) @@ -253,33 +240,32 @@ void PairQUIP::coeff(int narg, char **arg) if (!allocated) allocate(); int n = atom->ntypes; - if (narg != (4+n)) - error->all(FLERR,"Number of arguments {} is not correct, " - "it should be {}", narg, 4+n); + if (narg != (4 + n)) + error->all(FLERR, "Number of arguments {} is not correct, it should be {}", narg, 4 + n); - // ensure I,J args are * * + if (comm->me == 0) { + PotentialFileReader reader(lmp, arg[2], "QUIP", unit_convert_flag); + auto comment = reader.next_string(); + } - if (strcmp(arg[0],"*") != 0 || strcmp(arg[1],"*") != 0) - error->all(FLERR,"Incorrect args for pair coefficients"); - - quip_file = utils::strdup(arg[2]); + // use expanded file name, including LAMMPS_POTENTIALS search path + quip_file = utils::strdup(utils::get_potential_file_path(arg[2])); quip_string = utils::strdup(arg[3]); n_quip_file = strlen(quip_file); n_quip_string = strlen(quip_string); for (int i = 4; i < narg; i++) { - if (strcmp(arg[i],"NULL") == 0) - map[i-3] = -1; + if (strcmp(arg[i], "NULL") == 0) + map[i - 3] = -1; else - map[i-3] = utils::inumeric(FLERR,arg[i],false,lmp); + map[i - 3] = utils::inumeric(FLERR, arg[i], false, lmp); } // clear setflag since coeff() called once with I,J = * * n = atom->ntypes; for (int i = 1; i <= n; i++) - for (int j = i; j <= n; j++) - setflag[i][j] = 0; + for (int j = i; j <= n; j++) setflag[i][j] = 0; // set setflag i,j for type pairs where both are mapped to elements @@ -291,21 +277,25 @@ void PairQUIP::coeff(int narg, char **arg) count++; } - if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients"); + if (count == 0) error->all(FLERR, "Incorrect args for pair coefficients"); // Initialise potential - // First call initializes potential via the fortran code in memory, and returns the necessary size - // of quip_potential. This behavior is invoked by setting n_potential_quip to 0. + // First call initializes potential via the fortran code in memory, + // and returns the necessary size of quip_potential. This behavior + // is invoked by setting n_potential_quip to 0. n_quip_potential = 0; quip_potential = new int[0]; - quip_lammps_potential_initialise(quip_potential,&n_quip_potential,&cutoff,quip_file,&n_quip_file,quip_string,&n_quip_string); - delete [] quip_potential; + quip_lammps_potential_initialise(quip_potential, &n_quip_potential, &cutoff, quip_file, + &n_quip_file, quip_string, &n_quip_string); + delete[] quip_potential; - // Allocate quip_potential integer array. This initialise call will transfer the location of the - // previously initialised potential to the quip_potential variable, and we will use it as a handle - // when calling the actual calculation routine. We return the cutoff as well. + // Allocate quip_potential integer array. This initialise call will transfer + // the location of the previously initialised potential to the quip_potential + // variable, and we will use it as a handle when calling the actual calculation + // routine. We return the cutoff as well. quip_potential = new int[n_quip_potential]; - quip_lammps_potential_initialise(quip_potential,&n_quip_potential,&cutoff,quip_file,&n_quip_file,quip_string,&n_quip_string); + quip_lammps_potential_initialise(quip_potential, &n_quip_potential, &cutoff, quip_file, + &n_quip_file, quip_string, &n_quip_string); } /* ---------------------------------------------------------------------- @@ -316,8 +306,7 @@ void PairQUIP::init_style() { // Require newton pair on - if (force->newton_pair != 1) - error->all(FLERR,"Pair style quip requires newton pair on"); + if (force->newton_pair != 1) error->all(FLERR, "Pair style quip requires newton pair on"); // Initialise neighbor list int irequest_full = neighbor->request(this); diff --git a/src/ML-RANN/pair_rann.cpp b/src/ML-RANN/pair_rann.cpp index f0d1dec876..73ff747c81 100644 --- a/src/ML-RANN/pair_rann.cpp +++ b/src/ML-RANN/pair_rann.cpp @@ -75,62 +75,131 @@ static const char cite_user_rann_package[] = PairRANN::PairRANN(LAMMPS *lmp) : Pair(lmp) { + //initialize ints and bools single_enable = 0; restartinfo = 0; one_coeff = 1; manybody_flag = 1; allocated = 0; nelements = -1; - elements = nullptr; - mass = nullptr; - - // set comm size needed by this Pair - // comm unused for now. - - comm_forward = 38; - comm_reverse = 30; + nelementsp = -1; + comm_forward = 0; + comm_reverse = 0; res = 10000; cutmax = 0; - //at least one of the following will change during fingerprint definition: + dospin = false; + memguess = 0; + nmax1 = 0; + nmax2 = 0; + fmax = 0; + fnmax = 0; + //at least one of the following two flags will change during fingerprint definition: doscreen = false; allscreen = true; - dospin = false; + + //null init for arrays with sizes not yet determined. + elements = nullptr; + mass = nullptr; + elementsp = nullptr; + map = nullptr; + fingerprintcount = nullptr; + fingerprintlength = nullptr; + fingerprintperelement = nullptr; + screening_min = nullptr; + screening_max = nullptr; + weightdefined = nullptr; + biasdefined = nullptr; + xn = nullptr; + yn = nullptr; + zn = nullptr; + Sik = nullptr; + dSikx = nullptr; + dSiky = nullptr; + dSikz = nullptr; + dSijkx = nullptr; + dSijky = nullptr; + dSijkz = nullptr; + sx = nullptr; + sy = nullptr; + sz = nullptr; + dSijkxc = nullptr; + dSijkyc = nullptr; + dSijkzc = nullptr; + dfeaturesx = nullptr; + dfeaturesy = nullptr; + dfeaturesz = nullptr; + features = nullptr; + layer = nullptr; + sum = nullptr; + sum1 = nullptr; + dlayerx = nullptr; + dlayery = nullptr; + dlayerz = nullptr; + dlayersumx = nullptr; + dlayersumy = nullptr; + dlayersumz = nullptr; + dsx = nullptr; + dsy = nullptr; + dsz = nullptr; + dssumx = nullptr; + dssumy = nullptr; + dssumz = nullptr; + tn = nullptr; + jl = nullptr; + Bij = nullptr; + sims = nullptr; + net = nullptr; + activation = nullptr; + fingerprints = nullptr; } PairRANN::~PairRANN() +{ + deallocate(); +} + +void PairRANN::deallocate() { //clear memory - delete [] mass; + delete[] mass; for (int i=0;i0) { for (int j=0;j0) { - delete [] fingerprints[i]; - delete [] activation[i]; + for (int j=0;jdestroy(xn); memory->destroy(yn); memory->destroy(zn); @@ -149,30 +218,28 @@ PairRANN::~PairRANN() memory->destroy(dlayersumx); memory->destroy(dlayersumy); memory->destroy(dlayersumz); - if (doscreen) { - memory->destroy(Sik); - memory->destroy(Bij); - memory->destroy(dSikx); - memory->destroy(dSiky); - memory->destroy(dSikz); - memory->destroy(dSijkx); - memory->destroy(dSijky); - memory->destroy(dSijkz); - memory->destroy(dSijkxc); - memory->destroy(dSijkyc); - memory->destroy(dSijkzc); - } - if (dospin) { - memory->destroy(sx); - memory->destroy(sy); - memory->destroy(sz); - memory->destroy(dsx); - memory->destroy(dsy); - memory->destroy(dsz); - memory->destroy(dssumx); - memory->destroy(dssumy); - memory->destroy(dssumz); - } + memory->destroy(Sik); + memory->destroy(Bij); + memory->destroy(dSikx); + memory->destroy(dSiky); + memory->destroy(dSikz); + memory->destroy(dSijkx); + memory->destroy(dSijky); + memory->destroy(dSijkz); + memory->destroy(dSijkxc); + memory->destroy(dSijkyc); + memory->destroy(dSijkzc); + memory->destroy(sx); + memory->destroy(sy); + memory->destroy(sz); + memory->destroy(dsx); + memory->destroy(dsy); + memory->destroy(dsz); + memory->destroy(dssumx); + memory->destroy(dssumy); + memory->destroy(dssumz); + memory->destroy(setflag); + memory->destroy(cutsq); } void PairRANN::allocate(const std::vector &elementwords) @@ -197,10 +264,10 @@ void PairRANN::allocate(const std::vector &elementwords) activation = new RANN::Activation**[nelementsp]; fingerprints = new RANN::Fingerprint**[nelementsp]; fingerprintlength = new int[nelementsp]; - fingerprintperelement = new int [nelementsp]; + fingerprintperelement = new int[nelementsp]; fingerprintcount = new int[nelementsp]; - screening_min = new double [nelements*nelements*nelements]; - screening_max = new double [nelements*nelements*nelements]; + screening_min = new double[nelements*nelements*nelements]; + screening_max = new double[nelements*nelements*nelements]; for (i=0;intypes+1]; + deallocate();//clear allocation from any previous coeff + map = new int[atom->ntypes+1]; if (narg != 3 + atom->ntypes) error->one(FLERR,"Incorrect args for pair coefficients"); if (strcmp(arg[0],"*") != 0 || strcmp(arg[1],"*") != 0) error->one(FLERR,"Incorrect args for pair coefficients"); nelements = -1; @@ -284,7 +352,7 @@ void PairRANN::read_file(char *filename) FILE *fp; int eof = 0; std::string line,line1; - int longline = 4096; + const int longline = 4096; int linenum; char linetemp[longline]; std::string strtemp; @@ -305,6 +373,7 @@ void PairRANN::read_file(char *filename) ptr=fgets(linetemp,longline,fp); linenum++; if (ptr == nullptr) { + fclose(fp); if (check_potential()) { error->one(FLERR,"Invalid syntax in potential file, values are inconsistent or missing"); } @@ -394,12 +463,12 @@ void PairRANN::read_fpe(std::vector line,std::vector l } void PairRANN::read_fingerprints(std::vector line,std::vector line1,char *filename,int linenum) { - int nwords1,nwords,i,j,k,i1; + int nwords1,nwords,i,j,k,i1,*atomtypes; bool found; nwords1 = line1.size(); nwords = line.size(); if (nelements == -1)error->one(filename,linenum-1,"atom types must be defined before fingerprints in potential file."); - int atomtypes[nwords-1]; + atomtypes = new int[nwords-1]; for (i=1;i line,std::vectorinit(atomtypes,utils::inumeric(filename,linenum,line1[k++].c_str(),1,lmp)); fingerprintcount[i]++; } + delete[] atomtypes; } void PairRANN::read_fingerprint_constants(std::vector line,std::vector line1,char *filename,int linenum) { - int i,j,k,i1; + int i,j,k,i1,*atomtypes; bool found; int nwords = line.size(); if (nelements == -1)error->one(filename,linenum-1,"atom types must be defined before fingerprints in potential file."); int n_body_type = nwords-4; - int atomtypes[n_body_type]; + atomtypes = new int[n_body_type]; for (i=1;i<=n_body_type;i++) { found = false; for (j=0;j line,std::vec } if (!found) {error->one(filename,linenum-1,"cannot define constants for unknown fingerprint");} fingerprints[i][i1]->fullydefined=fingerprints[i][i1]->parse_values(line[nwords-1],line1); + delete[] atomtypes; } void PairRANN::read_network_layers(std::vector line,std::vector line1,char *filename,int linenum) { @@ -472,16 +543,14 @@ void PairRANN::read_network_layers(std::vector line,std::vectorone(filename,linenum,"invalid number of network layers"); - delete [] net[i].dimensions; + delete[] net[i].dimensions; weightdefined[i] = new bool [net[i].layers]; biasdefined[i] = new bool [net[i].layers]; - net[i].dimensions = new int [net[i].layers]; + net[i].dimensions = new int[net[i].layers]; net[i].Weights = new double * [net[i].layers-1]; net[i].Biases = new double * [net[i].layers-1]; - net[i].activations = new int [net[i].layers-1]; for (j=0;j line,std::vector line,std::vector line1,FILE* fp,char *filename,int *linenum) { int i,j,k,l,nwords; char *ptr; - int longline = 4096; + const int longline = 4096; char linetemp [longline]; for (l=0;l line,std::vector=net[l].layers || i<0)error->one(filename,*linenum-1,"invalid weight layer"); if (net[l].dimensions[i]==0 || net[l].dimensions[i+1]==0) error->one(filename,*linenum-1,"network layer sizes must be defined before corresponding weight"); - net[l].Weights[i] = new double [net[l].dimensions[i]*net[l].dimensions[i+1]]; + net[l].Weights[i] = new double[net[l].dimensions[i]*net[l].dimensions[i+1]]; weightdefined[l][i] = true; nwords = line1.size(); if (nwords != net[l].dimensions[i])error->one(filename,*linenum,"invalid weights per line"); @@ -547,7 +616,7 @@ void PairRANN::read_weight(std::vector line,std::vector line,std::vector line1,FILE* fp,char *filename,int *linenum) { int i,j,l; - char linetemp[MAXLINE]; + char linetemp[MAXLINE],*ptr; for (l=0;lone(filename,*linenum-1,"networklayers must be defined before biases."); @@ -555,10 +624,11 @@ void PairRANN::read_bias(std::vector line,std::vector if (i>=net[l].layers || i<0)error->one(filename,*linenum-1,"invalid bias layer"); if (net[l].dimensions[i]==0) error->one(filename,*linenum-1,"network layer sizes must be defined before corresponding bias"); biasdefined[l][i] = true; - net[l].Biases[i] = new double [net[l].dimensions[i+1]]; + net[l].Biases[i] = new double[net[l].dimensions[i+1]]; net[l].Biases[i][0] = utils::numeric(filename,*linenum,line1[0].c_str(),1,lmp); for (j=1;jone(filename,*linenum,"unexpected end of potential file!"); (*linenum)++; Tokenizer values1 = Tokenizer(linetemp,": ,\t_\n"); line1 = values1.as_vector(); @@ -586,13 +656,13 @@ void PairRANN::read_activation_functions(std::vector line,std::vect } void PairRANN::read_screening(std::vector line,std::vector line1,char *filename,int linenum) { - int i,j,k; + int i,j,k,*atomtypes; bool found; int nwords = line.size(); if (nelements == -1)error->one(filename,linenum-1,"atom types must be defined before fingerprints in potential file."); if (nwords!=5)error->one(filename,linenum-1,"invalid screening command"); int n_body_type = 3; - int atomtypes[n_body_type]; + atomtypes = new int[n_body_type]; for (i=1;i<=n_body_type;i++) { found = false; for (j=0;j line,std::vectorone(filename,linenum-1,"unrecognized screening keyword"); + delete[] atomtypes; } //Called after finishing reading the potential file to make sure it is complete. True is bad. @@ -832,6 +903,7 @@ void PairRANN::compute(int eflag, int vflag) } } if (vflag_fdotr) virial_fdotr_compute(); + delete[] sims; } void PairRANN::cull_neighbor_list(int* jnum,int i,int sn) { diff --git a/src/ML-RANN/pair_rann.h b/src/ML-RANN/pair_rann.h index ceaa5f445c..6c047775d4 100644 --- a/src/ML-RANN/pair_rann.h +++ b/src/ML-RANN/pair_rann.h @@ -136,6 +136,7 @@ namespace LAMMPS_NS { private: //new functions void allocate(const std::vector &);//called after reading element list, but before reading the rest of the potential + void deallocate(); void read_file(char *);//read potential file void read_atom_types(std::vector,char*,int); void read_fpe(std::vector,std::vector,char*,int);//fingerprints per element. Count total fingerprints defined for each 1st element in element combinations diff --git a/src/ML-RANN/rann_fingerprint_bond.cpp b/src/ML-RANN/rann_fingerprint_bond.cpp index bf14828a7b..4b96a4f39d 100644 --- a/src/ML-RANN/rann_fingerprint_bond.cpp +++ b/src/ML-RANN/rann_fingerprint_bond.cpp @@ -40,35 +40,35 @@ Fingerprint_bond::Fingerprint_bond(PairRANN *_pair) : Fingerprint(_pair) dr = 0; re = 0; rc = 0; - alpha_k = new double [1]; + alpha_k = new double[1]; alpha_k[0] = -1; kmax = 0; mlength = 0; id = -1; style = "bond"; - atomtypes = new int [n_body_type]; + atomtypes = new int[n_body_type]; empty = true; _pair->allscreen = false; } Fingerprint_bond::~Fingerprint_bond() { - delete [] alpha_k; - delete [] atomtypes; - delete [] expcuttable; - delete [] dfctable; + delete[] alpha_k; + delete[] atomtypes; + delete[] expcuttable; + delete[] dfctable; for (int i=0;i<(mlength*(mlength+1))>>1;i++) { - delete [] coeff[i]; - delete [] coeffx[i]; - delete [] coeffy[i]; - delete [] coeffz[i]; - delete [] Mf[i]; + delete[] coeff[i]; + delete[] coeffx[i]; + delete[] coeffy[i]; + delete[] coeffz[i]; + delete[] Mf[i]; } - delete [] coeff; - delete [] coeffx; - delete [] coeffy; - delete [] coeffz; - delete [] Mf; - delete [] rinvsqrttable; + delete[] coeff; + delete[] coeffx; + delete[] coeffy; + delete[] coeffz; + delete[] Mf; + delete[] rinvsqrttable; } bool Fingerprint_bond::parse_values(std::string constant,std::vector line1) { @@ -81,8 +81,8 @@ bool Fingerprint_bond::parse_values(std::string constant,std::vectorres; double cutmax = pair->cutmax; - expcuttable = new double [(res+buf)*(kmax)]; - dfctable = new double [res+buf]; + expcuttable = new double[(res+buf)*(kmax)]; + dfctable = new double[res+buf]; for (m=0;m<(res+buf);m++) { r1 = cutmax*cutmax*(double)(m)/(double)(res); for (n=0;n<(kmax);n++) { @@ -282,6 +283,7 @@ void Fingerprint_bond::generate_coefficients() { //calculates multinomial c coeff[p1][p] = pair->factorial(p)/pair->factorial(coeffx[p1][p])/pair->factorial(coeffy[p1][p])/pair->factorial(coeffz[p1][p]); } } + delete[] M; } diff --git a/src/ML-RANN/rann_fingerprint_bondscreened.cpp b/src/ML-RANN/rann_fingerprint_bondscreened.cpp index 59fed322a3..2ed63a3655 100644 --- a/src/ML-RANN/rann_fingerprint_bondscreened.cpp +++ b/src/ML-RANN/rann_fingerprint_bondscreened.cpp @@ -39,36 +39,36 @@ Fingerprint_bondscreened::Fingerprint_bondscreened(PairRANN *_pair) : Fingerprin dr = 0; re = 0; rc = 0; - alpha_k = new double [1]; + alpha_k = new double[1]; alpha_k[0] = -1; kmax = 0; mlength = 0; id = -1; style = "bondscreened"; - atomtypes = new int [n_body_type]; + atomtypes = new int[n_body_type]; empty = true; _pair->doscreen = true; screen = true; } Fingerprint_bondscreened::~Fingerprint_bondscreened() { - delete [] alpha_k; - delete [] atomtypes; - delete [] expcuttable; - delete [] dfctable; + delete[] alpha_k; + delete[] atomtypes; + delete[] expcuttable; + delete[] dfctable; for (int i=0;i<(mlength*(mlength+1))>>1;i++) { - delete [] coeff[i]; - delete [] coeffx[i]; - delete [] coeffy[i]; - delete [] coeffz[i]; - delete [] Mf[i]; + delete[] coeff[i]; + delete[] coeffx[i]; + delete[] coeffy[i]; + delete[] coeffz[i]; + delete[] Mf[i]; } - delete [] coeff; - delete [] coeffx; - delete [] coeffy; - delete [] coeffz; - delete [] Mf; - delete [] rinvsqrttable; + delete[] coeff; + delete[] coeffx; + delete[] coeffy; + delete[] coeffz; + delete[] Mf; + delete[] rinvsqrttable; } bool Fingerprint_bondscreened::parse_values(std::string constant,std::vector line1) { @@ -81,8 +81,8 @@ bool Fingerprint_bondscreened::parse_values(std::string constant,std::vectorres; double cutmax = pair->cutmax; - expcuttable = new double [(res+buf)*(kmax)]; - dfctable = new double [res+buf]; + expcuttable = new double[(res+buf)*(kmax)]; + dfctable = new double[res+buf]; for (m=0;m<(res+buf);m++) { r1 = cutmax*cutmax*(double)(m)/(double)(res); for (n=0;n<(kmax);n++) { @@ -283,6 +284,7 @@ void Fingerprint_bondscreened::generate_coefficients() { //calculates multi coeff[p1][p] = pair->factorial(p)/pair->factorial(coeffx[p1][p])/pair->factorial(coeffy[p1][p])/pair->factorial(coeffz[p1][p]); } } + delete[] M; } diff --git a/src/ML-RANN/rann_fingerprint_bondscreenedspin.cpp b/src/ML-RANN/rann_fingerprint_bondscreenedspin.cpp index 0728b6a295..49829b41a1 100644 --- a/src/ML-RANN/rann_fingerprint_bondscreenedspin.cpp +++ b/src/ML-RANN/rann_fingerprint_bondscreenedspin.cpp @@ -39,13 +39,13 @@ Fingerprint_bondscreenedspin::Fingerprint_bondscreenedspin(PairRANN *_pair) : Fi dr = 0; re = 0; rc = 0; - alpha_k = new double [1]; + alpha_k = new double[1]; alpha_k[0] = -1; kmax = 0; mlength = 0; id = -1; style = "bondscreenedspin"; - atomtypes = new int [n_body_type]; + atomtypes = new int[n_body_type]; empty = true; _pair->doscreen = true; screen = true; @@ -54,23 +54,23 @@ Fingerprint_bondscreenedspin::Fingerprint_bondscreenedspin(PairRANN *_pair) : Fi } Fingerprint_bondscreenedspin::~Fingerprint_bondscreenedspin() { - delete [] alpha_k; - delete [] atomtypes; - delete [] expcuttable; - delete [] dfctable; + delete[] alpha_k; + delete[] atomtypes; + delete[] expcuttable; + delete[] dfctable; for (int i=0;i<(mlength*(mlength+1))>>1;i++) { - delete [] coeff[i]; - delete [] coeffx[i]; - delete [] coeffy[i]; - delete [] coeffz[i]; - delete [] Mf[i]; + delete[] coeff[i]; + delete[] coeffx[i]; + delete[] coeffy[i]; + delete[] coeffz[i]; + delete[] Mf[i]; } - delete [] coeff; - delete [] coeffx; - delete [] coeffy; - delete [] coeffz; - delete [] Mf; - delete [] rinvsqrttable; + delete[] coeff; + delete[] coeffx; + delete[] coeffy; + delete[] coeffz; + delete[] Mf; + delete[] rinvsqrttable; } bool Fingerprint_bondscreenedspin::parse_values(std::string constant,std::vector line1) { @@ -83,8 +83,8 @@ bool Fingerprint_bondscreenedspin::parse_values(std::string constant,std::vector rc = strtod(line1[0].c_str(),NULL); } else if (constant.compare("alphak")==0) { - delete [] alpha_k; - alpha_k = new double [nwords]; + delete[] alpha_k; + alpha_k = new double[nwords]; for (l=0;lres; double cutmax = pair->cutmax; - expcuttable = new double [(res+buf)*(kmax)]; - dfctable = new double [res+buf]; + expcuttable = new double[(res+buf)*(kmax)]; + dfctable = new double[res+buf]; for (m=0;m<(res+buf);m++) { r1 = cutmax*cutmax*(double)(m)/(double)(res); for (n=0;n<(kmax);n++) { @@ -285,6 +286,7 @@ void Fingerprint_bondscreenedspin::generate_coefficients() { //calculates m coeff[p1][p] = pair->factorial(p)/pair->factorial(coeffx[p1][p])/pair->factorial(coeffy[p1][p])/pair->factorial(coeffz[p1][p]); } } + delete[] M; } diff --git a/src/ML-RANN/rann_fingerprint_bondspin.cpp b/src/ML-RANN/rann_fingerprint_bondspin.cpp index 1005818217..452846cfb1 100644 --- a/src/ML-RANN/rann_fingerprint_bondspin.cpp +++ b/src/ML-RANN/rann_fingerprint_bondspin.cpp @@ -39,13 +39,13 @@ Fingerprint_bondspin::Fingerprint_bondspin(PairRANN *_pair) : Fingerprint(_pair) dr = 0; re = 0; rc = 0; - alpha_k = new double [1]; + alpha_k = new double[1]; alpha_k[0] = -1; kmax = 0; mlength = 0; id = -1; style = "bondspin"; - atomtypes = new int [n_body_type]; + atomtypes = new int[n_body_type]; empty = true; _pair->allscreen = false; _pair->dospin = true; @@ -53,23 +53,23 @@ Fingerprint_bondspin::Fingerprint_bondspin(PairRANN *_pair) : Fingerprint(_pair) } Fingerprint_bondspin::~Fingerprint_bondspin() { - delete [] alpha_k; - delete [] atomtypes; - delete [] expcuttable; - delete [] dfctable; + delete[] alpha_k; + delete[] atomtypes; + delete[] expcuttable; + delete[] dfctable; for (int i=0;i<(mlength*(mlength+1))>>1;i++) { - delete [] coeff[i]; - delete [] coeffx[i]; - delete [] coeffy[i]; - delete [] coeffz[i]; - delete [] Mf[i]; + delete[] coeff[i]; + delete[] coeffx[i]; + delete[] coeffy[i]; + delete[] coeffz[i]; + delete[] Mf[i]; } - delete [] coeff; - delete [] coeffx; - delete [] coeffy; - delete [] coeffz; - delete [] Mf; - delete [] rinvsqrttable; + delete[] coeff; + delete[] coeffx; + delete[] coeffy; + delete[] coeffz; + delete[] Mf; + delete[] rinvsqrttable; } bool Fingerprint_bondspin::parse_values(std::string constant,std::vector line1) { @@ -82,8 +82,8 @@ bool Fingerprint_bondspin::parse_values(std::string constant,std::vectorres; double cutmax = pair->cutmax; - expcuttable = new double [(res+buf)*(kmax)]; - dfctable = new double [res+buf]; + expcuttable = new double[(res+buf)*(kmax)]; + dfctable = new double[res+buf]; for (m=0;m<(res+buf);m++) { r1 = cutmax*cutmax*(double)(m)/(double)(res); for (n=0;n<(kmax);n++) { @@ -283,6 +284,7 @@ void Fingerprint_bondspin::generate_coefficients() { //calculates multinomi coeff[p1][p] = pair->factorial(p)/pair->factorial(coeffx[p1][p])/pair->factorial(coeffy[p1][p])/pair->factorial(coeffz[p1][p]); } } + delete[] M; } diff --git a/src/ML-RANN/rann_fingerprint_radial.cpp b/src/ML-RANN/rann_fingerprint_radial.cpp index f468ee2f6c..93cab2f363 100644 --- a/src/ML-RANN/rann_fingerprint_radial.cpp +++ b/src/ML-RANN/rann_fingerprint_radial.cpp @@ -41,13 +41,13 @@ Fingerprint_radial::Fingerprint_radial(PairRANN *_pair) : Fingerprint(_pair) dr = 0; re = 0; rc = 0; - alpha = new double [1]; + alpha = new double[1]; alpha[0] = -1; nmax = 0; omin = 0; id = -1; style = "radial"; - atomtypes = new int [n_body_type]; + atomtypes = new int[n_body_type]; empty = true; fullydefined = false; _pair->allscreen = false; @@ -55,11 +55,11 @@ Fingerprint_radial::Fingerprint_radial(PairRANN *_pair) : Fingerprint(_pair) Fingerprint_radial::~Fingerprint_radial() { - delete [] atomtypes; - delete [] radialtable; - delete [] alpha; - delete [] dfctable; - delete [] rinvsqrttable; + delete[] atomtypes; + delete[] radialtable; + delete[] alpha; + delete[] dfctable; + delete[] rinvsqrttable; } bool Fingerprint_radial::parse_values(std::string constant,std::vector line1) { @@ -72,8 +72,8 @@ bool Fingerprint_radial::parse_values(std::string constant,std::vectorres; double cutmax = pair->cutmax; - radialtable = new double [(res+buf)*get_length()]; - dfctable = new double [res+buf]; + radialtable = new double[(res+buf)*get_length()]; + dfctable = new double[res+buf]; for (k=0;k<(res+buf);k++) { r1 = cutmax*cutmax*(double)(k)/(double)(res); for (m=0;m<=(nmax-omin);m++) { diff --git a/src/ML-RANN/rann_fingerprint_radialscreened.cpp b/src/ML-RANN/rann_fingerprint_radialscreened.cpp index 126b83fc51..a933703db8 100644 --- a/src/ML-RANN/rann_fingerprint_radialscreened.cpp +++ b/src/ML-RANN/rann_fingerprint_radialscreened.cpp @@ -41,13 +41,13 @@ Fingerprint_radialscreened::Fingerprint_radialscreened(PairRANN *_pair) : Finger dr = 0; re = 0; rc = 0; - alpha = new double [1]; + alpha = new double[1]; alpha[0] = -1; nmax = 0; omin = 0; id = -1; style = "radialscreened"; - atomtypes = new int [n_body_type]; + atomtypes = new int[n_body_type]; empty = true; fullydefined = false; _pair->doscreen = true; @@ -56,11 +56,11 @@ Fingerprint_radialscreened::Fingerprint_radialscreened(PairRANN *_pair) : Finger Fingerprint_radialscreened::~Fingerprint_radialscreened() { - delete [] atomtypes; - delete [] radialtable; - delete [] alpha; - delete [] dfctable; - delete [] rinvsqrttable; + delete[] atomtypes; + delete[] radialtable; + delete[] alpha; + delete[] dfctable; + delete[] rinvsqrttable; } bool Fingerprint_radialscreened::parse_values(std::string constant,std::vector line1) { @@ -73,8 +73,8 @@ bool Fingerprint_radialscreened::parse_values(std::string constant,std::vectorres; double cutmax = pair->cutmax; - radialtable = new double [(res+buf)*get_length()]; - dfctable = new double [res+buf]; + radialtable = new double[(res+buf)*get_length()]; + dfctable = new double[res+buf]; for (k=0;k<(res+buf);k++) { r1 = cutmax*cutmax*(double)(k)/(double)(res); for (m=0;m<=(nmax-omin);m++) { diff --git a/src/ML-RANN/rann_fingerprint_radialscreenedspin.cpp b/src/ML-RANN/rann_fingerprint_radialscreenedspin.cpp index 11674190fb..ecd0e4a2f0 100644 --- a/src/ML-RANN/rann_fingerprint_radialscreenedspin.cpp +++ b/src/ML-RANN/rann_fingerprint_radialscreenedspin.cpp @@ -40,13 +40,13 @@ Fingerprint_radialscreenedspin::Fingerprint_radialscreenedspin(PairRANN *_pair) dr = 0; re = 0; rc = 0; - alpha = new double [1]; + alpha = new double[1]; alpha[0] = -1; nmax = 0; omin = 0; id = -1; style = "radialscreenedspin"; - atomtypes = new int [n_body_type]; + atomtypes = new int[n_body_type]; empty = true; fullydefined = false; _pair->doscreen = true; @@ -57,11 +57,11 @@ Fingerprint_radialscreenedspin::Fingerprint_radialscreenedspin(PairRANN *_pair) Fingerprint_radialscreenedspin::~Fingerprint_radialscreenedspin() { - delete [] atomtypes; - delete [] radialtable; - delete [] alpha; - delete [] dfctable; - delete [] rinvsqrttable; + delete[] atomtypes; + delete[] radialtable; + delete[] alpha; + delete[] dfctable; + delete[] rinvsqrttable; } bool Fingerprint_radialscreenedspin::parse_values(std::string constant,std::vector line1) { @@ -74,8 +74,8 @@ bool Fingerprint_radialscreenedspin::parse_values(std::string constant,std::vect rc = strtod(line1[0].c_str(),NULL); } else if (constant.compare("alpha")==0) { - delete [] alpha; - alpha = new double [nwords]; + delete[] alpha; + alpha = new double[nwords]; for (l=0;lres; double cutmax = pair->cutmax; - radialtable = new double [(res+buf)*get_length()]; - dfctable = new double [res+buf]; + radialtable = new double[(res+buf)*get_length()]; + dfctable = new double[res+buf]; for (k=0;k<(res+buf);k++) { r1 = cutmax*cutmax*(double)(k)/(double)(res); for (m=0;m<=(nmax-omin);m++) { diff --git a/src/ML-RANN/rann_fingerprint_radialspin.cpp b/src/ML-RANN/rann_fingerprint_radialspin.cpp index 2d0a2f68f1..137f7ac162 100644 --- a/src/ML-RANN/rann_fingerprint_radialspin.cpp +++ b/src/ML-RANN/rann_fingerprint_radialspin.cpp @@ -40,13 +40,13 @@ Fingerprint_radialspin::Fingerprint_radialspin(PairRANN *_pair) : Fingerprint(_p dr = 0; re = 0; rc = 0; - alpha = new double [1]; + alpha = new double[1]; alpha[0] = -1; nmax = 0; omin = 0; id = -1; style = "radialspin"; - atomtypes = new int [n_body_type]; + atomtypes = new int[n_body_type]; empty = true; fullydefined = false; _pair->allscreen = false; @@ -56,11 +56,11 @@ Fingerprint_radialspin::Fingerprint_radialspin(PairRANN *_pair) : Fingerprint(_p Fingerprint_radialspin::~Fingerprint_radialspin() { - delete [] atomtypes; - delete [] radialtable; - delete [] alpha; - delete [] dfctable; - delete [] rinvsqrttable; + delete[] atomtypes; + delete[] radialtable; + delete[] alpha; + delete[] dfctable; + delete[] rinvsqrttable; } bool Fingerprint_radialspin::parse_values(std::string constant,std::vector line1) { @@ -73,8 +73,8 @@ bool Fingerprint_radialspin::parse_values(std::string constant,std::vectorres; double cutmax = pair->cutmax; - radialtable = new double [(res+buf)*get_length()]; - dfctable = new double [res+buf]; + radialtable = new double[(res+buf)*get_length()]; + dfctable = new double[res+buf]; for (k=0;k<(res+buf);k++) { r1 = cutmax*cutmax*(double)(k)/(double)(res); for (m=0;m<=(nmax-omin);m++) { diff --git a/src/NETCDF/dump_netcdf.cpp b/src/NETCDF/dump_netcdf.cpp index e13bea910f..cd7783a0aa 100644 --- a/src/NETCDF/dump_netcdf.cpp +++ b/src/NETCDF/dump_netcdf.cpp @@ -18,53 +18,52 @@ #if defined(LMP_HAS_NETCDF) -#include -#include #include "dump_netcdf.h" + #include "atom.h" #include "comm.h" #include "compute.h" #include "domain.h" #include "error.h" #include "fix.h" +#include "force.h" #include "group.h" #include "input.h" #include "math_const.h" #include "memory.h" #include "modify.h" -#include "update.h" -#include "universe.h" -#include "variable.h" -#include "force.h" #include "output.h" #include "thermo.h" +#include "universe.h" +#include "update.h" +#include "variable.h" + +#include +#include using namespace LAMMPS_NS; using namespace MathConst; -enum{THERMO_INT,THERMO_FLOAT,THERMO_BIGINT}; // same as in thermo.cpp -enum{DUMP_INT,DUMP_DOUBLE,DUMP_STRING,DUMP_BIGINT}; // same as in DumpCFG +static const char NC_FRAME_STR[] = "frame"; +static const char NC_SPATIAL_STR[] = "spatial"; +static const char NC_VOIGT_STR[] = "Voigt"; +static const char NC_ATOM_STR[] = "atom"; +static const char NC_CELL_SPATIAL_STR[] = "cell_spatial"; +static const char NC_CELL_ANGULAR_STR[] = "cell_angular"; +static const char NC_LABEL_STR[] = "label"; -const char NC_FRAME_STR[] = "frame"; -const char NC_SPATIAL_STR[] = "spatial"; -const char NC_VOIGT_STR[] = "Voigt"; -const char NC_ATOM_STR[] = "atom"; -const char NC_CELL_SPATIAL_STR[] = "cell_spatial"; -const char NC_CELL_ANGULAR_STR[] = "cell_angular"; -const char NC_LABEL_STR[] = "label"; +static const char NC_TIME_STR[] = "time"; +static const char NC_CELL_ORIGIN_STR[] = "cell_origin"; +static const char NC_CELL_LENGTHS_STR[] = "cell_lengths"; +static const char NC_CELL_ANGLES_STR[] = "cell_angles"; -const char NC_TIME_STR[] = "time"; -const char NC_CELL_ORIGIN_STR[] = "cell_origin"; -const char NC_CELL_LENGTHS_STR[] = "cell_lengths"; -const char NC_CELL_ANGLES_STR[] = "cell_angles"; +static const char NC_UNITS_STR[] = "units"; +static const char NC_SCALE_FACTOR_STR[] = "scale_factor"; -const char NC_UNITS_STR[] = "units"; -const char NC_SCALE_FACTOR_STR[] = "scale_factor"; - -const int THIS_IS_A_FIX = -1; -const int THIS_IS_A_COMPUTE = -2; -const int THIS_IS_A_VARIABLE = -3; -const int THIS_IS_A_BIGINT = -4; +static constexpr int THIS_IS_A_FIX = -1; +static constexpr int THIS_IS_A_COMPUTE = -2; +static constexpr int THIS_IS_A_VARIABLE = -3; +static constexpr int THIS_IS_A_BIGINT = -4; /* ---------------------------------------------------------------------- */ @@ -98,78 +97,65 @@ DumpNetCDF::DumpNetCDF(LAMMPS *lmp, int narg, char **arg) : } n_perat = 0; - for (int iarg = 5; iarg < narg; iarg++) { - int i = iarg-5; + for (int i = 0; i < nfield; i++) { int idim = 0; int ndims = 1; - char mangled[1024]; + std::string mangled = earg[i]; bool constant = false; - strcpy(mangled, arg[iarg]); - // name mangling // in the AMBER specification - if (!strcmp(mangled, "x") || !strcmp(mangled, "y") || - !strcmp(mangled, "z")) { + if ((mangled == "x") || (mangled == "y") || (mangled == "z")) { idim = mangled[0] - 'x'; ndims = 3; - strcpy(mangled, "coordinates"); - } - else if (!strcmp(mangled, "vx") || !strcmp(mangled, "vy") || - !strcmp(mangled, "vz")) { + mangled = "coordinates"; + } else if ((mangled == "vx") || (mangled == "vy") || (mangled == "vz")) { idim = mangled[1] - 'x'; ndims = 3; - strcpy(mangled, "velocities"); - } - else if (!strcmp(mangled, "xs") || !strcmp(mangled, "ys") || - !strcmp(mangled, "zs")) { + mangled = "velocities"; + } else if ((mangled == "xs") || (mangled == "ys") || (mangled == "zs")) { idim = mangled[0] - 'x'; ndims = 3; - strcpy(mangled, "scaled_coordinates"); - } - else if (!strcmp(mangled, "xu") || !strcmp(mangled, "yu") || - !strcmp(mangled, "zu")) { + mangled = "scaled_coordinates"; + } else if ((mangled == "xu") || (mangled == "yu") || (mangled == "zu")) { idim = mangled[0] - 'x'; ndims = 3; - strcpy(mangled, "unwrapped_coordinates"); - } - else if (!strcmp(mangled, "fx") || !strcmp(mangled, "fy") || - !strcmp(mangled, "fz")) { + mangled = "unwrapped_coordinates"; + } else if ((mangled == "fx") || (mangled == "fy") || (mangled == "fz")) { idim = mangled[1] - 'x'; ndims = 3; - strcpy(mangled, "forces"); - } - else if (!strcmp(mangled, "mux") || !strcmp(mangled, "muy") || - !strcmp(mangled, "muz")) { + mangled = "forces"; + } else if ((mangled == "mux") || (mangled == "muy") || (mangled == "muz")) { idim = mangled[2] - 'x'; ndims = 3; - strcpy(mangled, "mu"); - } - else if (!strncmp(mangled, "c_", 2)) { - char *ptr = strchr(mangled, '['); - if (ptr) { - if (mangled[strlen(mangled)-1] != ']') + mangled = "mu"; + } else if (utils::strmatch(mangled, "^c_")) { + std::size_t found = mangled.find('['); + if (found != std::string::npos) { + if (mangled.find(']',found) == std::string::npos) error->all(FLERR,"Missing ']' in dump command"); - *ptr = '\0'; - idim = ptr[1] - '1'; + idim = mangled[found+1] - '1'; + mangled = mangled.substr(0,found); ndims = THIS_IS_A_COMPUTE; } - } - else if (!strncmp(mangled, "f_", 2)) { - char *ptr = strchr(mangled, '['); - if (ptr) { - if (mangled[strlen(mangled)-1] != ']') + } else if (utils::strmatch(mangled, "^f_")) { + std::size_t found = mangled.find('['); + if (found != std::string::npos) { + if (mangled.find(']',found) == std::string::npos) error->all(FLERR,"Missing ']' in dump command"); - *ptr = '\0'; - idim = ptr[1] - '1'; + idim = mangled[found+1] - '1'; + mangled = mangled.substr(0,found); ndims = THIS_IS_A_FIX; } + } else if (utils::strmatch(mangled, "^v_")) { + idim = 0; + ndims = THIS_IS_A_VARIABLE; } // find mangled name int inc = -1; for (int j = 0; j < n_perat && inc < 0; j++) { - if (!strcmp(perat[j].name, mangled)) { + if (mangled == perat[j].name) { inc = j; } } @@ -182,7 +168,7 @@ DumpNetCDF::DumpNetCDF(LAMMPS *lmp, int narg, char **arg) : for (int j = 0; j < DUMP_NC_MAX_DIMS; j++) { perat[inc].field[j] = -1; } - strncpy(perat[inc].name, mangled, NC_FIELD_NAME_MAX); + strncpy(perat[inc].name, mangled.c_str(), NC_FIELD_NAME_MAX); n_perat++; } @@ -209,8 +195,8 @@ DumpNetCDF::~DumpNetCDF() { closefile(); - delete [] perat; - if (thermovar) delete [] thermovar; + delete[] perat; + if (thermovar) delete[] thermovar; if (int_buffer) memory->sfree(int_buffer); if (double_buffer) memory->sfree(double_buffer); @@ -227,8 +213,7 @@ void DumpNetCDF::openfile() char *ptr = strchr(filestar,'*'); *ptr = '\0'; if (padflag == 0) - sprintf(filecurrent,"%s" BIGINT_FORMAT "%s", - filestar,update->ntimestep,ptr+1); + sprintf(filecurrent,"%s" BIGINT_FORMAT "%s", filestar,update->ntimestep,ptr+1); else { char bif[8],pad[16]; strcpy(bif,BIGINT_FORMAT); @@ -239,7 +224,7 @@ void DumpNetCDF::openfile() } if (thermo && !singlefile_opened) { - if (thermovar) delete [] thermovar; + if (thermovar) delete[] thermovar; thermovar = new int[output->thermo->nfield]; } @@ -260,8 +245,7 @@ void DumpNetCDF::openfile() perat[i].dims = compute[j]->size_peratom_cols; if (perat[i].dims > DUMP_NC_MAX_DIMS) error->all(FLERR,"perat[i].dims > DUMP_NC_MAX_DIMS"); - } - else if (perat[i].dims == THIS_IS_A_FIX) { + } else if (perat[i].dims == THIS_IS_A_FIX) { int j = -1; for (int k = 0; k < DUMP_NC_MAX_DIMS; k++) { if (perat[i].field[k] >= 0) { @@ -275,6 +259,8 @@ void DumpNetCDF::openfile() perat[i].dims = fix[j]->size_peratom_cols; if (perat[i].dims > DUMP_NC_MAX_DIMS) error->all(FLERR,"perat[i].dims > DUMP_NC_MAX_DIMS"); + } else if (perat[i].dims == THIS_IS_A_VARIABLE) { + error->all(FLERR,"Dump netcdf currently does not support dumping variables"); } } @@ -289,8 +275,7 @@ void DumpNetCDF::openfile() // Fixme! Perform checks if dimensions and variables conform with // data structure standard. if (not utils::file_is_readable(filecurrent)) - error->all(FLERR, "cannot append to non-existent file {}", - filecurrent); + error->all(FLERR, "cannot append to non-existent file {}",filecurrent); if (singlefile_opened) return; singlefile_opened = 1; @@ -300,10 +285,8 @@ void DumpNetCDF::openfile() // dimensions NCERRX( nc_inq_dimid(ncid, NC_FRAME_STR, &frame_dim), NC_FRAME_STR ); NCERRX( nc_inq_dimid(ncid, NC_ATOM_STR, &atom_dim), NC_ATOM_STR ); - NCERRX( nc_inq_dimid(ncid, NC_CELL_SPATIAL_STR, &cell_spatial_dim), - NC_CELL_SPATIAL_STR ); - NCERRX( nc_inq_dimid(ncid, NC_CELL_ANGULAR_STR, &cell_angular_dim), - NC_CELL_ANGULAR_STR ); + NCERRX( nc_inq_dimid(ncid, NC_CELL_SPATIAL_STR, &cell_spatial_dim), NC_CELL_SPATIAL_STR ); + NCERRX( nc_inq_dimid(ncid, NC_CELL_ANGULAR_STR, &cell_angular_dim), NC_CELL_ANGULAR_STR ); NCERRX( nc_inq_dimid(ncid, NC_LABEL_STR, &label_dim), NC_LABEL_STR ); for (int i = 0; i < n_perat; i++) { @@ -312,47 +295,36 @@ void DumpNetCDF::openfile() char dimstr[1024]; if (dims == 3) { strcpy(dimstr, NC_SPATIAL_STR); - } - else if (dims == 6) { + } else if (dims == 6) { strcpy(dimstr, NC_VOIGT_STR); - } - else { + } else { sprintf(dimstr, "vec%i", dims); } if (dims != 1) { - NCERRX( nc_inq_dimid(ncid, dimstr, &vector_dim[dims]), - dimstr ); + NCERRX( nc_inq_dimid(ncid, dimstr, &vector_dim[dims]), dimstr ); } } } // default variables - NCERRX( nc_inq_varid(ncid, NC_SPATIAL_STR, &spatial_var), - NC_SPATIAL_STR ); - NCERRX( nc_inq_varid(ncid, NC_CELL_SPATIAL_STR, &cell_spatial_var), - NC_CELL_SPATIAL_STR); - NCERRX( nc_inq_varid(ncid, NC_CELL_ANGULAR_STR, &cell_angular_var), - NC_CELL_ANGULAR_STR); + NCERRX( nc_inq_varid(ncid, NC_SPATIAL_STR, &spatial_var), NC_SPATIAL_STR ); + NCERRX( nc_inq_varid(ncid, NC_CELL_SPATIAL_STR, &cell_spatial_var), NC_CELL_SPATIAL_STR); + NCERRX( nc_inq_varid(ncid, NC_CELL_ANGULAR_STR, &cell_angular_var), NC_CELL_ANGULAR_STR); NCERRX( nc_inq_varid(ncid, NC_TIME_STR, &time_var), NC_TIME_STR ); - NCERRX( nc_inq_varid(ncid, NC_CELL_ORIGIN_STR, &cell_origin_var), - NC_CELL_ORIGIN_STR ); - NCERRX( nc_inq_varid(ncid, NC_CELL_LENGTHS_STR, &cell_lengths_var), - NC_CELL_LENGTHS_STR); - NCERRX( nc_inq_varid(ncid, NC_CELL_ANGLES_STR, &cell_angles_var), - NC_CELL_ANGLES_STR); + NCERRX( nc_inq_varid(ncid, NC_CELL_ORIGIN_STR, &cell_origin_var), NC_CELL_ORIGIN_STR ); + NCERRX( nc_inq_varid(ncid, NC_CELL_LENGTHS_STR, &cell_lengths_var), NC_CELL_LENGTHS_STR); + NCERRX( nc_inq_varid(ncid, NC_CELL_ANGLES_STR, &cell_angles_var), NC_CELL_ANGLES_STR); for (int i = 0; i < n_perat; i++) { - NCERRX( nc_inq_varid(ncid, perat[i].name, &perat[i].var), - perat[i].name ); + NCERRX( nc_inq_varid(ncid, perat[i].name, &perat[i].var), perat[i].name ); } // perframe variables if (thermo) { Thermo *th = output->thermo; for (int i = 0; i < th->nfield; i++) { - NCERRX( nc_inq_varid(ncid, th->keyword[i], &thermovar[i]), - th->keyword[i] ); + NCERRX( nc_inq_varid(ncid, th->keyword[i], &thermovar[i]), th->keyword[i] ); } } @@ -374,79 +346,65 @@ void DumpNetCDF::openfile() if (singlefile_opened) return; singlefile_opened = 1; - NCERRX( nc_create(filecurrent, NC_64BIT_DATA, &ncid), - filecurrent ); + NCERRX( nc_create(filecurrent, NC_64BIT_DATA, &ncid), filecurrent ); // dimensions - NCERRX( nc_def_dim(ncid, NC_FRAME_STR, NC_UNLIMITED, &frame_dim), - NC_FRAME_STR ); - NCERRX( nc_def_dim(ncid, NC_ATOM_STR, ntotalgr, &atom_dim), - NC_ATOM_STR ); - NCERRX( nc_def_dim(ncid, NC_CELL_SPATIAL_STR, 3, &cell_spatial_dim), - NC_CELL_SPATIAL_STR ); - NCERRX( nc_def_dim(ncid, NC_CELL_ANGULAR_STR, 3, &cell_angular_dim), - NC_CELL_ANGULAR_STR ); - NCERRX( nc_def_dim(ncid, NC_LABEL_STR, 10, &label_dim), - NC_LABEL_STR ); + NCERRX( nc_def_dim(ncid, NC_FRAME_STR, NC_UNLIMITED, &frame_dim), NC_FRAME_STR ); + NCERRX( nc_def_dim(ncid, NC_ATOM_STR, ntotalgr, &atom_dim), NC_ATOM_STR ); + NCERRX( nc_def_dim(ncid, NC_CELL_SPATIAL_STR, 3, &cell_spatial_dim), NC_CELL_SPATIAL_STR ); + NCERRX( nc_def_dim(ncid, NC_CELL_ANGULAR_STR, 3, &cell_angular_dim), NC_CELL_ANGULAR_STR ); + NCERRX( nc_def_dim(ncid, NC_LABEL_STR, 10, &label_dim), NC_LABEL_STR ); for (int i = 0; i < n_perat; i++) { - int dims = perat[i].dims; - if (vector_dim[dims] < 0) { + int dim = perat[i].dims; + if (vector_dim[dim] < 0) { char dimstr[1024]; - if (dims == 3) { + if (dim == 3) { strcpy(dimstr, NC_SPATIAL_STR); - } - else if (dims == 6) { + } else if (dim == 6) { strcpy(dimstr, NC_VOIGT_STR); + } else { + sprintf(dimstr, "vec%i", dim); } - else { - sprintf(dimstr, "vec%i", dims); - } - if (dims != 1) { - NCERRX( nc_def_dim(ncid, dimstr, dims, &vector_dim[dims]), - dimstr ); + if (dim != 1) { + NCERRX( nc_def_dim(ncid, dimstr, dim, &vector_dim[dim]), dimstr ); } } } // default variables - dims[0] = vector_dim[3]; - NCERRX( nc_def_var(ncid, NC_SPATIAL_STR, NC_CHAR, 1, dims, &spatial_var), - NC_SPATIAL_STR ); - NCERRX( nc_def_var(ncid, NC_CELL_SPATIAL_STR, NC_CHAR, 1, dims, - &cell_spatial_var), NC_CELL_SPATIAL_STR ); - dims[0] = vector_dim[3]; + dims[0] = 0; + NCERRX( nc_def_var(ncid, NC_SPATIAL_STR, NC_CHAR, 1, dims, &spatial_var), NC_SPATIAL_STR ); + NCERRX( nc_def_var(ncid, NC_CELL_SPATIAL_STR, NC_CHAR, 1, dims, &cell_spatial_var), NC_CELL_SPATIAL_STR ); + dims[0] = 0; dims[1] = label_dim; - NCERRX( nc_def_var(ncid, NC_CELL_ANGULAR_STR, NC_CHAR, 2, dims, - &cell_angular_var), NC_CELL_ANGULAR_STR ); + NCERRX( nc_def_var(ncid, NC_CELL_ANGULAR_STR, NC_CHAR, 2, dims, &cell_angular_var), NC_CELL_ANGULAR_STR ); dims[0] = frame_dim; - NCERRX( nc_def_var(ncid, NC_TIME_STR, NC_DOUBLE, 1, dims, &time_var), - NC_TIME_STR); + NCERRX( nc_def_var(ncid, NC_TIME_STR, NC_DOUBLE, 1, dims, &time_var), NC_TIME_STR); dims[0] = frame_dim; dims[1] = cell_spatial_dim; - NCERRX( nc_def_var(ncid, NC_CELL_ORIGIN_STR, NC_DOUBLE, 2, dims, - &cell_origin_var), NC_CELL_ORIGIN_STR ); - NCERRX( nc_def_var(ncid, NC_CELL_LENGTHS_STR, NC_DOUBLE, 2, dims, - &cell_lengths_var), NC_CELL_LENGTHS_STR ); + NCERRX( nc_def_var(ncid, NC_CELL_ORIGIN_STR, NC_DOUBLE, 2, dims, &cell_origin_var), NC_CELL_ORIGIN_STR ); + NCERRX( nc_def_var(ncid, NC_CELL_LENGTHS_STR, NC_DOUBLE, 2, dims, &cell_lengths_var), NC_CELL_LENGTHS_STR ); dims[0] = frame_dim; dims[1] = cell_angular_dim; - NCERRX( nc_def_var(ncid, NC_CELL_ANGLES_STR, NC_DOUBLE, 2, dims, - &cell_angles_var), NC_CELL_ANGLES_STR ); + NCERRX( nc_def_var(ncid, NC_CELL_ANGLES_STR, NC_DOUBLE, 2, dims, &cell_angles_var), NC_CELL_ANGLES_STR ); // variables specified in the input file dims[0] = frame_dim; dims[1] = atom_dim; - dims[2] = vector_dim[3]; + dims[2] = 0; for (int i = 0; i < n_perat; i++) { nc_type xtype; // Type mangling - if (vtype[perat[i].field[0]] == DUMP_INT) { + if (vtype[perat[i].field[0]] == Dump::INT) { xtype = NC_INT; - } else if (vtype[perat[i].field[0]] == DUMP_BIGINT) { + } else if (vtype[perat[i].field[0]] == Dump::BIGINT) { xtype = NC_INT64; + } else if (vtype[perat[i].field[0]] == Dump::STRING) { + error->all(FLERR,"Dump netcdf currently does not support dumping string properties"); } else { if (double_precision) xtype = NC_DOUBLE; @@ -457,26 +415,19 @@ void DumpNetCDF::openfile() if (perat[i].constant) { // this quantity will only be written once if (perat[i].dims == 1) { - NCERRX( nc_def_var(ncid, perat[i].name, xtype, 1, dims+1, - &perat[i].var), perat[i].name ); - } - else { + NCERRX( nc_def_var(ncid, perat[i].name, xtype, 1, dims+1, &perat[i].var), perat[i].name ); + } else { // this is a vector dims[1] = vector_dim[perat[i].dims]; - NCERRX( nc_def_var(ncid, perat[i].name, xtype, 2, dims+1, - &perat[i].var), perat[i].name ); + NCERRX( nc_def_var(ncid, perat[i].name, xtype, 2, dims+1, &perat[i].var), perat[i].name ); } - } - else { + } else { if (perat[i].dims == 1) { - NCERRX( nc_def_var(ncid, perat[i].name, xtype, 2, dims, - &perat[i].var), perat[i].name ); - } - else { + NCERRX( nc_def_var(ncid, perat[i].name, xtype, 2, dims, &perat[i].var), perat[i].name ); + } else { // this is a vector dims[2] = vector_dim[perat[i].dims]; - NCERRX( nc_def_var(ncid, perat[i].name, xtype, 3, dims, - &perat[i].var), perat[i].name ); + NCERRX( nc_def_var(ncid, perat[i].name, xtype, 3, dims, &perat[i].var), perat[i].name ); } } } @@ -485,15 +436,13 @@ void DumpNetCDF::openfile() if (thermo) { Thermo *th = output->thermo; for (int i = 0; i < th->nfield; i++) { - if (th->vtype[i] == THERMO_FLOAT) { + if (th->vtype[i] == Thermo::FLOAT) { NCERRX( nc_def_var(ncid, th->keyword[i], NC_DOUBLE, 1, dims, &thermovar[i]), th->keyword[i] ); - } - else if (th->vtype[i] == THERMO_INT) { + } else if (th->vtype[i] == Thermo::INT) { NCERRX( nc_def_var(ncid, th->keyword[i], NC_INT, 1, dims, &thermovar[i]), th->keyword[i] ); - } - else if (th->vtype[i] == THERMO_BIGINT) { + } else if (th->vtype[i] == Thermo::BIGINT) { #if defined(LAMMPS_SMALLBIG) || defined(LAMMPS_BIGBIG) NCERRX( nc_def_var(ncid, th->keyword[i], NC_INT64, 1, dims, &thermovar[i]), th->keyword[i] ); @@ -506,83 +455,49 @@ void DumpNetCDF::openfile() } // attributes - NCERR( nc_put_att_text(ncid, NC_GLOBAL, "Conventions", - 5, "AMBER") ); - NCERR( nc_put_att_text(ncid, NC_GLOBAL, "ConventionVersion", - 3, "1.0") ); + NCERR( nc_put_att_text(ncid, NC_GLOBAL, "Conventions", 5, "AMBER") ); + NCERR( nc_put_att_text(ncid, NC_GLOBAL, "ConventionVersion", 3, "1.0") ); - NCERR( nc_put_att_text(ncid, NC_GLOBAL, "program", - 6, "LAMMPS") ); - NCERR( nc_put_att_text(ncid, NC_GLOBAL, "programVersion", - strlen(lmp->version), lmp->version) ); + NCERR( nc_put_att_text(ncid, NC_GLOBAL, "program", 6, "LAMMPS") ); + NCERR( nc_put_att_text(ncid, NC_GLOBAL, "programVersion",strlen(lmp->version), lmp->version) ); // units if (!strcmp(update->unit_style, "lj")) { - NCERR( nc_put_att_text(ncid, time_var, NC_UNITS_STR, - 2, "lj") ); - NCERR( nc_put_att_text(ncid, cell_origin_var, NC_UNITS_STR, - 2, "lj") ); - NCERR( nc_put_att_text(ncid, cell_lengths_var, NC_UNITS_STR, - 2, "lj") ); - } - else if (!strcmp(update->unit_style, "real")) { - NCERR( nc_put_att_text(ncid, time_var, NC_UNITS_STR, - 11, "femtosecond") ); - NCERR( nc_put_att_text(ncid, cell_origin_var, NC_UNITS_STR, - 8, "Angstrom") ); - NCERR( nc_put_att_text(ncid, cell_lengths_var, NC_UNITS_STR, - 8, "Angstrom") ); - } - else if (!strcmp(update->unit_style, "metal")) { - NCERR( nc_put_att_text(ncid, time_var, NC_UNITS_STR, - 10, "picosecond") ); - NCERR( nc_put_att_text(ncid, cell_origin_var, NC_UNITS_STR, - 8, "Angstrom") ); - NCERR( nc_put_att_text(ncid, cell_lengths_var, NC_UNITS_STR, - 8, "Angstrom") ); - } - else if (!strcmp(update->unit_style, "si")) { - NCERR( nc_put_att_text(ncid, time_var, NC_UNITS_STR, - 6, "second") ); - NCERR( nc_put_att_text(ncid, cell_origin_var, NC_UNITS_STR, - 5, "meter") ); - NCERR( nc_put_att_text(ncid, cell_lengths_var, NC_UNITS_STR, - 5, "meter") ); - } - else if (!strcmp(update->unit_style, "cgs")) { - NCERR( nc_put_att_text(ncid, time_var, NC_UNITS_STR, - 6, "second") ); - NCERR( nc_put_att_text(ncid, cell_origin_var, NC_UNITS_STR, - 10, "centimeter") ); - NCERR( nc_put_att_text(ncid, cell_lengths_var, NC_UNITS_STR, - 10, "centimeter") ); - } - else if (!strcmp(update->unit_style, "electron")) { - NCERR( nc_put_att_text(ncid, time_var, NC_UNITS_STR, - 11, "femtosecond") ); - NCERR( nc_put_att_text(ncid, cell_origin_var, NC_UNITS_STR, - 4, "Bohr") ); - NCERR( nc_put_att_text(ncid, cell_lengths_var, NC_UNITS_STR, - 4, "Bohr") ); - } - else { - char errstr[1024]; - sprintf(errstr, "Unsupported unit style '%s'", update->unit_style); - error->all(FLERR,errstr); + NCERR( nc_put_att_text(ncid, time_var, NC_UNITS_STR, 2, "lj") ); + NCERR( nc_put_att_text(ncid, cell_origin_var, NC_UNITS_STR, 2, "lj") ); + NCERR( nc_put_att_text(ncid, cell_lengths_var, NC_UNITS_STR, 2, "lj") ); + } else if (!strcmp(update->unit_style, "real")) { + NCERR( nc_put_att_text(ncid, time_var, NC_UNITS_STR, 11, "femtosecond") ); + NCERR( nc_put_att_text(ncid, cell_origin_var, NC_UNITS_STR, 8, "Angstrom") ); + NCERR( nc_put_att_text(ncid, cell_lengths_var, NC_UNITS_STR, 8, "Angstrom") ); + } else if (!strcmp(update->unit_style, "metal")) { + NCERR( nc_put_att_text(ncid, time_var, NC_UNITS_STR, 10, "picosecond") ); + NCERR( nc_put_att_text(ncid, cell_origin_var, NC_UNITS_STR, 8, "Angstrom") ); + NCERR( nc_put_att_text(ncid, cell_lengths_var, NC_UNITS_STR, 8, "Angstrom") ); + } else if (!strcmp(update->unit_style, "si")) { + NCERR( nc_put_att_text(ncid, time_var, NC_UNITS_STR, 6, "second") ); + NCERR( nc_put_att_text(ncid, cell_origin_var, NC_UNITS_STR, 5, "meter") ); + NCERR( nc_put_att_text(ncid, cell_lengths_var, NC_UNITS_STR, 5, "meter") ); + } else if (!strcmp(update->unit_style, "cgs")) { + NCERR( nc_put_att_text(ncid, time_var, NC_UNITS_STR, 6, "second") ); + NCERR( nc_put_att_text(ncid, cell_origin_var, NC_UNITS_STR, 10, "centimeter") ); + NCERR( nc_put_att_text(ncid, cell_lengths_var, NC_UNITS_STR, 10, "centimeter") ); + } else if (!strcmp(update->unit_style, "electron")) { + NCERR( nc_put_att_text(ncid, time_var, NC_UNITS_STR, 11, "femtosecond") ); + NCERR( nc_put_att_text(ncid, cell_origin_var, NC_UNITS_STR, 4, "Bohr") ); + NCERR( nc_put_att_text(ncid, cell_lengths_var, NC_UNITS_STR, 4, "Bohr") ); + } else { + error->all(FLERR,"Unsupported unit style: {}", update->unit_style); } - NCERR( nc_put_att_text(ncid, cell_angles_var, NC_UNITS_STR, - 6, "degree") ); + NCERR( nc_put_att_text(ncid, cell_angles_var, NC_UNITS_STR,6, "degree") ); d[0] = update->dt; - NCERR( nc_put_att_double(ncid, time_var, NC_SCALE_FACTOR_STR, - NC_DOUBLE, 1, d) ); + NCERR( nc_put_att_double(ncid, time_var, NC_SCALE_FACTOR_STR,NC_DOUBLE, 1, d) ); d[0] = 1.0; - NCERR( nc_put_att_double(ncid, cell_origin_var, NC_SCALE_FACTOR_STR, - NC_DOUBLE, 1, d) ); + NCERR( nc_put_att_double(ncid, cell_origin_var, NC_SCALE_FACTOR_STR,NC_DOUBLE, 1, d) ); d[0] = 1.0; - NCERR( nc_put_att_double(ncid, cell_lengths_var, NC_SCALE_FACTOR_STR, - NC_DOUBLE, 1, d) ); + NCERR( nc_put_att_double(ncid, cell_lengths_var, NC_SCALE_FACTOR_STR,NC_DOUBLE, 1, d) ); /* * Finished with definition @@ -721,16 +636,14 @@ void DumpNetCDF::write() for (int i = 0; i < th->nfield; i++) { th->call_vfunc(i); if (filewriter) { - if (th->vtype[i] == THERMO_FLOAT) { + if (th->vtype[i] == Thermo::FLOAT) { NCERRX( nc_put_var1_double(ncid, thermovar[i], start, &th->dvalue), th->keyword[i] ); - } - else if (th->vtype[i] == THERMO_INT) { + } else if (th->vtype[i] == Thermo::INT) { NCERRX( nc_put_var1_int(ncid, thermovar[i], start, &th->ivalue), th->keyword[i] ); - } - else if (th->vtype[i] == THERMO_BIGINT) { + } else if (th->vtype[i] == Thermo::BIGINT) { NCERRX( nc_put_var1_bigint(ncid, thermovar[i], start, &th->bivalue), th->keyword[i] ); } @@ -773,8 +686,7 @@ void DumpNetCDF::write_header(bigint n) cell_angles[0] = 90; cell_angles[1] = 90; cell_angles[2] = 90; - } - else { + } else { double cosalpha, cosbeta, cosgamma; double *h = domain->h; @@ -806,12 +718,9 @@ void DumpNetCDF::write_header(bigint n) count[0] = 1; count[1] = 3; NCERR( nc_put_var1_double(ncid, time_var, start, &time) ); - NCERR( nc_put_vara_double(ncid, cell_origin_var, start, count, - cell_origin) ); - NCERR( nc_put_vara_double(ncid, cell_lengths_var, start, count, - cell_lengths) ); - NCERR( nc_put_vara_double(ncid, cell_angles_var, start, count, - cell_angles) ); + NCERR( nc_put_vara_double(ncid, cell_origin_var, start, count, cell_origin) ); + NCERR( nc_put_vara_double(ncid, cell_lengths_var, start, count, cell_lengths) ); + NCERR( nc_put_vara_double(ncid, cell_angles_var, start, count, cell_angles) ); } ndata = n; @@ -860,7 +769,7 @@ void DumpNetCDF::write_data(int n, double *mybuf) for (int i = 0; i < n_perat; i++) { int iaux = perat[i].field[0]; - if (vtype[iaux] == DUMP_INT || vtype[iaux] == DUMP_BIGINT) { + if (vtype[iaux] == Dump::INT || vtype[iaux] == Dump::BIGINT) { // integers if (perat[i].dims > 1) { @@ -868,12 +777,11 @@ void DumpNetCDF::write_data(int n, double *mybuf) iaux = perat[i].field[idim]; if (iaux >= 0) { - if (vtype[iaux] == DUMP_INT) { + if (vtype[iaux] == Dump::INT) { for (int j = 0; j < n; j++, iaux+=size_one) { int_buffer[j] = static_cast(mybuf[iaux]); } - } - else { // DUMP_BIGINT + } else { // Dump::BIGINT for (int j = 0; j < n; j++, iaux+=size_one) { int_buffer[j] = static_cast(mybuf[iaux]); } @@ -883,25 +791,19 @@ void DumpNetCDF::write_data(int n, double *mybuf) if (perat[i].constant) { if (perat[i].ndumped < ntotalgr) { - NCERR( nc_put_vars_bigint(ncid, perat[i].var, - start+1, count+1, stride+1, - int_buffer) ); + NCERR( nc_put_vars_bigint(ncid, perat[i].var,start+1, count+1, stride+1,int_buffer) ); perat[i].ndumped += n; } - } - else - NCERR( nc_put_vars_bigint(ncid, perat[i].var, start, count, stride, - int_buffer) ); + } else + NCERR( nc_put_vars_bigint(ncid, perat[i].var, start, count, stride,int_buffer) ); } } - } - else { - if (vtype[iaux] == DUMP_INT) { + } else { + if (vtype[iaux] == Dump::INT) { for (int j = 0; j < n; j++, iaux+=size_one) { int_buffer[j] = static_cast(mybuf[iaux]); } - } - else { // DUMP_BIGINT + } else { // Dump::BIGINT for (int j = 0; j < n; j++, iaux+=size_one) { int_buffer[j] = static_cast(mybuf[iaux]); } @@ -909,17 +811,13 @@ void DumpNetCDF::write_data(int n, double *mybuf) if (perat[i].constant) { if (perat[i].ndumped < ntotalgr) { - NCERR( nc_put_vara_bigint(ncid, perat[i].var, start+1, count+1, - int_buffer) ); + NCERR( nc_put_vara_bigint(ncid, perat[i].var, start+1, count+1,int_buffer) ); perat[i].ndumped += n; } - } - else - NCERR( nc_put_vara_bigint(ncid, perat[i].var, start, count, - int_buffer) ); + } else + NCERR( nc_put_vara_bigint(ncid, perat[i].var, start, count,int_buffer) ); } - } - else { + } else { // doubles if (perat[i].dims > 1) { @@ -940,14 +838,12 @@ void DumpNetCDF::write_data(int n, double *mybuf) double_buffer) ); perat[i].ndumped += n; } - } - else + } else NCERR( nc_put_vars_double(ncid, perat[i].var, start, count, stride, double_buffer) ); } } - } - else { + } else { for (int j = 0; j < n; j++, iaux+=size_one) { double_buffer[j] = mybuf[iaux]; } @@ -958,8 +854,7 @@ void DumpNetCDF::write_data(int n, double *mybuf) double_buffer) ); perat[i].ndumped += n; } - } - else + } else NCERR( nc_put_vara_double(ncid, perat[i].var, start, count, double_buffer) ); } @@ -980,15 +875,12 @@ int DumpNetCDF::modify_param(int narg, char **arg) error->all(FLERR,"expected 'yes' or 'no' after 'double' keyword."); if (strcmp(arg[iarg],"yes") == 0) { double_precision = true; - } - else if (strcmp(arg[iarg],"no") == 0) { + } else if (strcmp(arg[iarg],"no") == 0) { double_precision = false; - } - else error->all(FLERR,"expected 'yes' or 'no' after 'double' keyword."); + } else error->all(FLERR,"expected 'yes' or 'no' after 'double' keyword."); iarg++; return 2; - } - else if (strcmp(arg[iarg],"at") == 0) { + } else if (strcmp(arg[iarg],"at") == 0) { iarg++; if (iarg >= narg) error->all(FLERR,"expected additional arg after 'at' keyword."); @@ -997,18 +889,15 @@ int DumpNetCDF::modify_param(int narg, char **arg) else if (framei < 0) framei--; iarg++; return 2; - } - else if (strcmp(arg[iarg],"thermo") == 0) { + } else if (strcmp(arg[iarg],"thermo") == 0) { iarg++; if (iarg >= narg) error->all(FLERR,"expected 'yes' or 'no' after 'thermo' keyword."); if (strcmp(arg[iarg],"yes") == 0) { thermo = true; - } - else if (strcmp(arg[iarg],"no") == 0) { + } else if (strcmp(arg[iarg],"no") == 0) { thermo = false; - } - else error->all(FLERR,"expected 'yes' or 'no' after 'thermo' keyword."); + } else error->all(FLERR,"expected 'yes' or 'no' after 'thermo' keyword."); iarg++; return 2; } else return 0; @@ -1019,16 +908,10 @@ int DumpNetCDF::modify_param(int narg, char **arg) void DumpNetCDF::ncerr(int err, const char *descr, int line) { if (err != NC_NOERR) { - char errstr[1024]; - if (descr) { - sprintf(errstr, "NetCDF failed with error '%s' (while accessing '%s') " - " in line %i of %s.", nc_strerror(err), descr, line, __FILE__); - } - else { - sprintf(errstr, "NetCDF failed with error '%s' in line %i of %s.", - nc_strerror(err), line, __FILE__); - } - error->one(FLERR,errstr); + if (descr) error->one(FLERR,"NetCDF failed with error '{}' (while accessing '{}') " + " in line {} of {}.", nc_strerror(err), descr, line, __FILE__); + else error->one(FLERR,"NetCDF failed with error '{}' in line {} of {}.", + nc_strerror(err), line, __FILE__); } } diff --git a/src/NETCDF/dump_netcdf_mpiio.cpp b/src/NETCDF/dump_netcdf_mpiio.cpp index bf5b1a26ca..4179b362c8 100644 --- a/src/NETCDF/dump_netcdf_mpiio.cpp +++ b/src/NETCDF/dump_netcdf_mpiio.cpp @@ -18,53 +18,52 @@ #if defined(LMP_HAS_PNETCDF) -#include -#include #include "dump_netcdf_mpiio.h" + #include "atom.h" #include "comm.h" #include "compute.h" #include "domain.h" #include "error.h" #include "fix.h" +#include "force.h" #include "group.h" #include "input.h" #include "math_const.h" #include "memory.h" #include "modify.h" -#include "update.h" -#include "universe.h" -#include "variable.h" -#include "force.h" #include "output.h" #include "thermo.h" +#include "universe.h" +#include "update.h" +#include "variable.h" + +#include +#include using namespace LAMMPS_NS; using namespace MathConst; -enum{THERMO_INT,THERMO_FLOAT,THERMO_BIGINT}; // same as in thermo.cpp -enum{DUMP_INT,DUMP_DOUBLE,DUMP_STRING,DUMP_BIGINT}; // same as in DumpCFG +static const char NC_FRAME_STR[] = "frame"; +static const char NC_SPATIAL_STR[] = "spatial"; +static const char NC_VOIGT_STR[] = "Voigt"; +static const char NC_ATOM_STR[] = "atom"; +static const char NC_CELL_SPATIAL_STR[] = "cell_spatial"; +static const char NC_CELL_ANGULAR_STR[] = "cell_angular"; +static const char NC_LABEL_STR[] = "label"; -const char NC_FRAME_STR[] = "frame"; -const char NC_SPATIAL_STR[] = "spatial"; -const char NC_VOIGT_STR[] = "Voigt"; -const char NC_ATOM_STR[] = "atom"; -const char NC_CELL_SPATIAL_STR[] = "cell_spatial"; -const char NC_CELL_ANGULAR_STR[] = "cell_angular"; -const char NC_LABEL_STR[] = "label"; +static const char NC_TIME_STR[] = "time"; +static const char NC_CELL_ORIGIN_STR[] = "cell_origin"; +static const char NC_CELL_LENGTHS_STR[] = "cell_lengths"; +static const char NC_CELL_ANGLES_STR[] = "cell_angles"; -const char NC_TIME_STR[] = "time"; -const char NC_CELL_ORIGIN_STR[] = "cell_origin"; -const char NC_CELL_LENGTHS_STR[] = "cell_lengths"; -const char NC_CELL_ANGLES_STR[] = "cell_angles"; +static const char NC_UNITS_STR[] = "units"; +static const char NC_SCALE_FACTOR_STR[] = "scale_factor"; -const char NC_UNITS_STR[] = "units"; -const char NC_SCALE_FACTOR_STR[] = "scale_factor"; - -const int THIS_IS_A_FIX = -1; -const int THIS_IS_A_COMPUTE = -2; -const int THIS_IS_A_VARIABLE = -3; -const int THIS_IS_A_BIGINT = -4; +static constexpr int THIS_IS_A_FIX = -1; +static constexpr int THIS_IS_A_COMPUTE = -2; +static constexpr int THIS_IS_A_VARIABLE = -3; +static constexpr int THIS_IS_A_BIGINT = -4; /* ---------------------------------------------------------------------- */ @@ -98,77 +97,65 @@ DumpNetCDFMPIIO::DumpNetCDFMPIIO(LAMMPS *lmp, int narg, char **arg) : } n_perat = 0; - for (int iarg = 5; iarg < narg; iarg++) { - int i = iarg-5; + for (int i = 0; i < nfield; i++) { int idim = 0; int ndims = 1; - char mangled[1024]; - - strcpy(mangled, arg[iarg]); + std::string mangled = earg[i]; + bool constant = false; // name mangling // in the AMBER specification - if (!strcmp(mangled, "x") || !strcmp(mangled, "y") || - !strcmp(mangled, "z")) { + if ((mangled == "x") || (mangled == "y") || (mangled == "z")) { idim = mangled[0] - 'x'; ndims = 3; - strcpy(mangled, "coordinates"); - } - else if (!strcmp(mangled, "vx") || !strcmp(mangled, "vy") || - !strcmp(mangled, "vz")) { + mangled = "coordinates"; + } else if ((mangled == "vx") || (mangled == "vy") || (mangled == "vz")) { idim = mangled[1] - 'x'; ndims = 3; - strcpy(mangled, "velocities"); - } - else if (!strcmp(mangled, "xs") || !strcmp(mangled, "ys") || - !strcmp(mangled, "zs")) { + mangled = "velocities"; + } else if ((mangled == "xs") || (mangled == "ys") || (mangled == "zs")) { idim = mangled[0] - 'x'; ndims = 3; - strcpy(mangled, "scaled_coordinates"); - } - else if (!strcmp(mangled, "xu") || !strcmp(mangled, "yu") || - !strcmp(mangled, "zu")) { + mangled = "scaled_coordinates"; + } else if ((mangled == "xu") || (mangled == "yu") || (mangled == "zu")) { idim = mangled[0] - 'x'; ndims = 3; - strcpy(mangled, "unwrapped_coordinates"); - } - else if (!strcmp(mangled, "fx") || !strcmp(mangled, "fy") || - !strcmp(mangled, "fz")) { + mangled = "unwrapped_coordinates"; + } else if ((mangled == "fx") || (mangled == "fy") || (mangled == "fz")) { idim = mangled[1] - 'x'; ndims = 3; - strcpy(mangled, "forces"); - } - else if (!strcmp(mangled, "mux") || !strcmp(mangled, "muy") || - !strcmp(mangled, "muz")) { + mangled = "forces"; + } else if ((mangled == "mux") || (mangled == "muy") || (mangled == "muz")) { idim = mangled[2] - 'x'; ndims = 3; - strcpy(mangled, "mu"); - } - else if (!strncmp(mangled, "c_", 2)) { - char *ptr = strchr(mangled, '['); - if (ptr) { - if (mangled[strlen(mangled)-1] != ']') + mangled = "mu"; + } else if (utils::strmatch(mangled, "^c_")) { + std::size_t found = mangled.find('['); + if (found != std::string::npos) { + if (mangled.find(']',found) == std::string::npos) error->all(FLERR,"Missing ']' in dump command"); - *ptr = '\0'; - idim = ptr[1] - '1'; + idim = mangled[found+1] - '1'; + mangled = mangled.substr(0,found); ndims = THIS_IS_A_COMPUTE; } - } - else if (!strncmp(mangled, "f_", 2)) { - char *ptr = strchr(mangled, '['); - if (ptr) { - if (mangled[strlen(mangled)-1] != ']') + } else if (utils::strmatch(mangled, "^f_")) { + std::size_t found = mangled.find('['); + if (found != std::string::npos) { + if (mangled.find(']',found) == std::string::npos) error->all(FLERR,"Missing ']' in dump command"); - *ptr = '\0'; - idim = ptr[1] - '1'; + idim = mangled[found+1] - '1'; + mangled = mangled.substr(0,found); ndims = THIS_IS_A_FIX; } + } else if (utils::strmatch(mangled, "^v_")) { + idim = 0; + ndims = THIS_IS_A_VARIABLE; } // find mangled name int inc = -1; for (int j = 0; j < n_perat && inc < 0; j++) { - if (!strcmp(perat[j].name, mangled)) { + if (mangled == perat[j].name) { inc = j; } } @@ -181,7 +168,7 @@ DumpNetCDFMPIIO::DumpNetCDFMPIIO(LAMMPS *lmp, int narg, char **arg) : for (int j = 0; j < DUMP_NC_MPIIO_MAX_DIMS; j++) { perat[inc].field[j] = -1; } - strcpy(perat[inc].name, mangled); + strncpy(perat[inc].name, mangled.c_str(), NC_MPIIO_FIELD_NAME_MAX); n_perat++; } @@ -206,8 +193,8 @@ DumpNetCDFMPIIO::~DumpNetCDFMPIIO() { closefile(); - delete [] perat; - if (thermovar) delete [] thermovar; + delete[] perat; + if (thermovar) delete[] thermovar; if (int_buffer) memory->sfree(int_buffer); if (double_buffer) memory->sfree(double_buffer); @@ -236,7 +223,7 @@ void DumpNetCDFMPIIO::openfile() } if (thermo && !singlefile_opened) { - if (thermovar) delete [] thermovar; + if (thermovar) delete[] thermovar; thermovar = new int[output->thermo->nfield]; } @@ -257,8 +244,7 @@ void DumpNetCDFMPIIO::openfile() perat[i].dims = compute[j]->size_peratom_cols; if (perat[i].dims > DUMP_NC_MPIIO_MAX_DIMS) error->all(FLERR,"perat[i].dims > DUMP_NC_MPIIO_MAX_DIMS"); - } - else if (perat[i].dims == THIS_IS_A_FIX) { + } else if (perat[i].dims == THIS_IS_A_FIX) { int j = -1; for (int k = 0; k < DUMP_NC_MPIIO_MAX_DIMS; k++) { if (perat[i].field[k] >= 0) { @@ -272,6 +258,8 @@ void DumpNetCDFMPIIO::openfile() perat[i].dims = fix[j]->size_peratom_cols; if (perat[i].dims > DUMP_NC_MPIIO_MAX_DIMS) error->all(FLERR,"perat[i].dims > DUMP_NC_MPIIO_MAX_DIMS"); + } else if (perat[i].dims == THIS_IS_A_VARIABLE) { + error->all(FLERR,"Dump netcdf/mpiio currently does not support dumping variables"); } } @@ -285,8 +273,7 @@ void DumpNetCDFMPIIO::openfile() // Fixme! Perform checks if dimensions and variables conform with // data structure standard. if (not utils::file_is_readable(filecurrent)) - error->all(FLERR, "cannot append to non-existent file {}", - filecurrent); + error->all(FLERR, "cannot append to non-existent file {}", filecurrent); MPI_Offset index[NC_MAX_VAR_DIMS], count[NC_MAX_VAR_DIMS]; double d[1]; @@ -294,16 +281,13 @@ void DumpNetCDFMPIIO::openfile() if (singlefile_opened) return; singlefile_opened = 1; - NCERRX( ncmpi_open(world, filecurrent, NC_WRITE, MPI_INFO_NULL, - &ncid), filecurrent ); + NCERRX( ncmpi_open(world, filecurrent, NC_WRITE, MPI_INFO_NULL, &ncid), filecurrent ); // dimensions NCERRX( ncmpi_inq_dimid(ncid, NC_FRAME_STR, &frame_dim), NC_FRAME_STR ); NCERRX( ncmpi_inq_dimid(ncid, NC_ATOM_STR, &atom_dim), NC_ATOM_STR ); - NCERRX( ncmpi_inq_dimid(ncid, NC_CELL_SPATIAL_STR, &cell_spatial_dim), - NC_CELL_SPATIAL_STR ); - NCERRX( ncmpi_inq_dimid(ncid, NC_CELL_ANGULAR_STR, &cell_angular_dim), - NC_CELL_ANGULAR_STR ); + NCERRX( ncmpi_inq_dimid(ncid, NC_CELL_SPATIAL_STR, &cell_spatial_dim), NC_CELL_SPATIAL_STR ); + NCERRX( ncmpi_inq_dimid(ncid, NC_CELL_ANGULAR_STR, &cell_angular_dim), NC_CELL_ANGULAR_STR ); NCERRX( ncmpi_inq_dimid(ncid, NC_LABEL_STR, &label_dim), NC_LABEL_STR ); for (int i = 0; i < n_perat; i++) { @@ -312,48 +296,37 @@ void DumpNetCDFMPIIO::openfile() char dimstr[1024]; if (dims == 3) { strcpy(dimstr, NC_SPATIAL_STR); - } - else if (dims == 6) { + } else if (dims == 6) { strcpy(dimstr, NC_VOIGT_STR); - } - else { + } else { sprintf(dimstr, "vec%i", dims); } if (dims != 1) { - NCERRX( ncmpi_inq_dimid(ncid, dimstr, &vector_dim[dims]), - dimstr ); + NCERRX( ncmpi_inq_dimid(ncid, dimstr, &vector_dim[dims]), dimstr ); } } } // default variables - NCERRX( ncmpi_inq_varid(ncid, NC_SPATIAL_STR, &spatial_var), - NC_SPATIAL_STR ); - NCERRX( ncmpi_inq_varid(ncid, NC_CELL_SPATIAL_STR, &cell_spatial_var), - NC_CELL_SPATIAL_STR); - NCERRX( ncmpi_inq_varid(ncid, NC_CELL_ANGULAR_STR, &cell_angular_var), - NC_CELL_ANGULAR_STR); + NCERRX( ncmpi_inq_varid(ncid, NC_SPATIAL_STR, &spatial_var), NC_SPATIAL_STR ); + NCERRX( ncmpi_inq_varid(ncid, NC_CELL_SPATIAL_STR, &cell_spatial_var), NC_CELL_SPATIAL_STR); + NCERRX( ncmpi_inq_varid(ncid, NC_CELL_ANGULAR_STR, &cell_angular_var), NC_CELL_ANGULAR_STR); NCERRX( ncmpi_inq_varid(ncid, NC_TIME_STR, &time_var), NC_TIME_STR ); - NCERRX( ncmpi_inq_varid(ncid, NC_CELL_ORIGIN_STR, &cell_origin_var), - NC_CELL_ORIGIN_STR ); - NCERRX( ncmpi_inq_varid(ncid, NC_CELL_LENGTHS_STR, &cell_lengths_var), - NC_CELL_LENGTHS_STR); - NCERRX( ncmpi_inq_varid(ncid, NC_CELL_ANGLES_STR, &cell_angles_var), - NC_CELL_ANGLES_STR); + NCERRX( ncmpi_inq_varid(ncid, NC_CELL_ORIGIN_STR, &cell_origin_var), NC_CELL_ORIGIN_STR ); + NCERRX( ncmpi_inq_varid(ncid, NC_CELL_LENGTHS_STR, &cell_lengths_var), NC_CELL_LENGTHS_STR); + NCERRX( ncmpi_inq_varid(ncid, NC_CELL_ANGLES_STR, &cell_angles_var), NC_CELL_ANGLES_STR); // variables specified in the input file for (int i = 0; i < n_perat; i++) { - NCERRX( ncmpi_inq_varid(ncid, perat[i].name, &perat[i].var), - perat[i].name ); + NCERRX( ncmpi_inq_varid(ncid, perat[i].name, &perat[i].var), perat[i].name ); } // perframe variables if (thermo) { Thermo *th = output->thermo; for (int i = 0; i < th->nfield; i++) { - NCERRX( ncmpi_inq_varid(ncid, th->keyword[i], &thermovar[i]), - th->keyword[i] ); + NCERRX( ncmpi_inq_varid(ncid, th->keyword[i], &thermovar[i]), th->keyword[i] ); } } @@ -374,20 +347,14 @@ void DumpNetCDFMPIIO::openfile() if (singlefile_opened) return; singlefile_opened = 1; - NCERRX( ncmpi_create(world, filecurrent, NC_64BIT_DATA, - MPI_INFO_NULL, &ncid), filecurrent ); + NCERRX( ncmpi_create(world, filecurrent, NC_64BIT_DATA, MPI_INFO_NULL, &ncid), filecurrent ); // dimensions - NCERRX( ncmpi_def_dim(ncid, NC_FRAME_STR, NC_UNLIMITED, &frame_dim), - NC_FRAME_STR ); - NCERRX( ncmpi_def_dim(ncid, NC_ATOM_STR, ntotalgr, &atom_dim), - NC_ATOM_STR ); - NCERRX( ncmpi_def_dim(ncid, NC_CELL_SPATIAL_STR, 3, &cell_spatial_dim), - NC_CELL_SPATIAL_STR ); - NCERRX( ncmpi_def_dim(ncid, NC_CELL_ANGULAR_STR, 3, &cell_angular_dim), - NC_CELL_ANGULAR_STR ); - NCERRX( ncmpi_def_dim(ncid, NC_LABEL_STR, 10, &label_dim), - NC_LABEL_STR ); + NCERRX( ncmpi_def_dim(ncid, NC_FRAME_STR, NC_UNLIMITED, &frame_dim), NC_FRAME_STR ); + NCERRX( ncmpi_def_dim(ncid, NC_ATOM_STR, ntotalgr, &atom_dim), NC_ATOM_STR ); + NCERRX( ncmpi_def_dim(ncid, NC_CELL_SPATIAL_STR, 3, &cell_spatial_dim), NC_CELL_SPATIAL_STR ); + NCERRX( ncmpi_def_dim(ncid, NC_CELL_ANGULAR_STR, 3, &cell_angular_dim), NC_CELL_ANGULAR_STR ); + NCERRX( ncmpi_def_dim(ncid, NC_LABEL_STR, 10, &label_dim), NC_LABEL_STR ); for (int i = 0; i < n_perat; i++) { int dims = perat[i].dims; @@ -395,44 +362,34 @@ void DumpNetCDFMPIIO::openfile() char dimstr[1024]; if (dims == 3) { strcpy(dimstr, NC_SPATIAL_STR); - } - else if (dims == 6) { + } else if (dims == 6) { strcpy(dimstr, NC_VOIGT_STR); - } - else { + } else { sprintf(dimstr, "vec%i", dims); } if (dims != 1) { - NCERRX( ncmpi_def_dim(ncid, dimstr, dims, &vector_dim[dims]), - dimstr ); + NCERRX( ncmpi_def_dim(ncid, dimstr, dims, &vector_dim[dims]), dimstr ); } } } // default variables dims[0] = vector_dim[3]; - NCERRX( ncmpi_def_var(ncid, NC_SPATIAL_STR, NC_CHAR, 1, dims, &spatial_var), - NC_SPATIAL_STR ); - NCERRX( ncmpi_def_var(ncid, NC_CELL_SPATIAL_STR, NC_CHAR, 1, dims, - &cell_spatial_var), NC_CELL_SPATIAL_STR ); + NCERRX( ncmpi_def_var(ncid, NC_SPATIAL_STR, NC_CHAR, 1, dims, &spatial_var), NC_SPATIAL_STR ); + NCERRX( ncmpi_def_var(ncid, NC_CELL_SPATIAL_STR, NC_CHAR, 1, dims, &cell_spatial_var), NC_CELL_SPATIAL_STR ); dims[0] = vector_dim[3]; dims[1] = label_dim; - NCERRX( ncmpi_def_var(ncid, NC_CELL_ANGULAR_STR, NC_CHAR, 2, dims, - &cell_angular_var), NC_CELL_ANGULAR_STR ); + NCERRX( ncmpi_def_var(ncid, NC_CELL_ANGULAR_STR, NC_CHAR, 2, dims, &cell_angular_var), NC_CELL_ANGULAR_STR ); dims[0] = frame_dim; - NCERRX( ncmpi_def_var(ncid, NC_TIME_STR, NC_DOUBLE, 1, dims, &time_var), - NC_TIME_STR); + NCERRX( ncmpi_def_var(ncid, NC_TIME_STR, NC_DOUBLE, 1, dims, &time_var), NC_TIME_STR); dims[0] = frame_dim; dims[1] = cell_spatial_dim; - NCERRX( ncmpi_def_var(ncid, NC_CELL_ORIGIN_STR, NC_DOUBLE, 2, dims, - &cell_origin_var), NC_CELL_ORIGIN_STR ); - NCERRX( ncmpi_def_var(ncid, NC_CELL_LENGTHS_STR, NC_DOUBLE, 2, dims, - &cell_lengths_var), NC_CELL_LENGTHS_STR ); + NCERRX( ncmpi_def_var(ncid, NC_CELL_ORIGIN_STR, NC_DOUBLE, 2, dims, &cell_origin_var), NC_CELL_ORIGIN_STR ); + NCERRX( ncmpi_def_var(ncid, NC_CELL_LENGTHS_STR, NC_DOUBLE, 2, dims, &cell_lengths_var), NC_CELL_LENGTHS_STR ); dims[0] = frame_dim; dims[1] = cell_angular_dim; - NCERRX( ncmpi_def_var(ncid, NC_CELL_ANGLES_STR, NC_DOUBLE, 2, dims, - &cell_angles_var), NC_CELL_ANGLES_STR ); + NCERRX( ncmpi_def_var(ncid, NC_CELL_ANGLES_STR, NC_DOUBLE, 2, dims, &cell_angles_var), NC_CELL_ANGLES_STR ); // variables specified in the input file dims[0] = frame_dim; @@ -443,9 +400,9 @@ void DumpNetCDFMPIIO::openfile() nc_type xtype; // Type mangling - if (vtype[perat[i].field[0]] == DUMP_INT) { + if (vtype[perat[i].field[0]] == Dump::INT) { xtype = NC_INT; - } else if (vtype[perat[i].field[0]] == DUMP_BIGINT) { + } else if (vtype[perat[i].field[0]] == Dump::BIGINT) { xtype = NC_INT64; } else { if (double_precision) @@ -455,14 +412,11 @@ void DumpNetCDFMPIIO::openfile() } if (perat[i].dims == 1) { - NCERRX( ncmpi_def_var(ncid, perat[i].name, xtype, 2, dims, - &perat[i].var), perat[i].name ); - } - else { + NCERRX( ncmpi_def_var(ncid, perat[i].name, xtype, 2, dims, &perat[i].var), perat[i].name ); + } else { // this is a vector dims[2] = vector_dim[perat[i].dims]; - NCERRX( ncmpi_def_var(ncid, perat[i].name, xtype, 3, dims, - &perat[i].var), perat[i].name ); + NCERRX( ncmpi_def_var(ncid, perat[i].name, xtype, 3, dims, &perat[i].var), perat[i].name ); } } @@ -470,104 +424,64 @@ void DumpNetCDFMPIIO::openfile() if (thermo) { Thermo *th = output->thermo; for (int i = 0; i < th->nfield; i++) { - if (th->vtype[i] == THERMO_FLOAT) { - NCERRX( ncmpi_def_var(ncid, th->keyword[i], NC_DOUBLE, 1, dims, - &thermovar[i]), th->keyword[i] ); - } - else if (th->vtype[i] == THERMO_INT) { - NCERRX( ncmpi_def_var(ncid, th->keyword[i], NC_INT, 1, dims, - &thermovar[i]), th->keyword[i] ); - } - else if (th->vtype[i] == THERMO_BIGINT) { + if (th->vtype[i] == Thermo::FLOAT) { + NCERRX( ncmpi_def_var(ncid, th->keyword[i], NC_DOUBLE, 1, dims, &thermovar[i]), th->keyword[i] ); + } else if (th->vtype[i] == Thermo::INT) { + NCERRX( ncmpi_def_var(ncid, th->keyword[i], NC_INT, 1, dims, &thermovar[i]), th->keyword[i] ); + } else if (th->vtype[i] == Thermo::BIGINT) { #if defined(LAMMPS_SMALLBIG) || defined(LAMMPS_BIGBIG) - NCERRX( ncmpi_def_var(ncid, th->keyword[i], NC_INT64, 1, dims, - &thermovar[i]), th->keyword[i] ); + NCERRX( ncmpi_def_var(ncid, th->keyword[i], NC_INT64, 1, dims, &thermovar[i]), th->keyword[i] ); #else - NCERRX( ncmpi_def_var(ncid, th->keyword[i], NC_LONG, 1, dims, - &thermovar[i]), th->keyword[i] ); + NCERRX( ncmpi_def_var(ncid, th->keyword[i], NC_LONG, 1, dims, &thermovar[i]), th->keyword[i] ); #endif } } } // attributes - NCERR( ncmpi_put_att_text(ncid, NC_GLOBAL, "Conventions", - 5, "AMBER") ); - NCERR( ncmpi_put_att_text(ncid, NC_GLOBAL, "ConventionVersion", - 3, "1.0") ); + NCERR( ncmpi_put_att_text(ncid, NC_GLOBAL, "Conventions", 5, "AMBER") ); + NCERR( ncmpi_put_att_text(ncid, NC_GLOBAL, "ConventionVersion", 3, "1.0") ); - NCERR( ncmpi_put_att_text(ncid, NC_GLOBAL, "program", - 6, "LAMMPS") ); - NCERR( ncmpi_put_att_text(ncid, NC_GLOBAL, "programVersion", - strlen(lmp->version), lmp->version) ); + NCERR( ncmpi_put_att_text(ncid, NC_GLOBAL, "program", 6, "LAMMPS") ); + NCERR( ncmpi_put_att_text(ncid, NC_GLOBAL, "programVersion", strlen(lmp->version), lmp->version) ); // units if (!strcmp(update->unit_style, "lj")) { - NCERR( ncmpi_put_att_text(ncid, time_var, NC_UNITS_STR, - 2, "lj") ); - NCERR( ncmpi_put_att_text(ncid, cell_origin_var, NC_UNITS_STR, - 2, "lj") ); - NCERR( ncmpi_put_att_text(ncid, cell_lengths_var, NC_UNITS_STR, - 2, "lj") ); - } - else if (!strcmp(update->unit_style, "real")) { - NCERR( ncmpi_put_att_text(ncid, time_var, NC_UNITS_STR, - 11, "femtosecond") ); - NCERR( ncmpi_put_att_text(ncid, cell_origin_var, NC_UNITS_STR, - 8, "Angstrom") ); - NCERR( ncmpi_put_att_text(ncid, cell_lengths_var, NC_UNITS_STR, - 8, "Angstrom") ); - } - else if (!strcmp(update->unit_style, "metal")) { - NCERR( ncmpi_put_att_text(ncid, time_var, NC_UNITS_STR, - 10, "picosecond") ); - NCERR( ncmpi_put_att_text(ncid, cell_origin_var, NC_UNITS_STR, - 8, "Angstrom") ); - NCERR( ncmpi_put_att_text(ncid, cell_lengths_var, NC_UNITS_STR, - 8, "Angstrom") ); - } - else if (!strcmp(update->unit_style, "si")) { - NCERR( ncmpi_put_att_text(ncid, time_var, NC_UNITS_STR, - 6, "second") ); - NCERR( ncmpi_put_att_text(ncid, cell_origin_var, NC_UNITS_STR, - 5, "meter") ); - NCERR( ncmpi_put_att_text(ncid, cell_lengths_var, NC_UNITS_STR, - 5, "meter") ); - } - else if (!strcmp(update->unit_style, "cgs")) { - NCERR( ncmpi_put_att_text(ncid, time_var, NC_UNITS_STR, - 6, "second") ); - NCERR( ncmpi_put_att_text(ncid, cell_origin_var, NC_UNITS_STR, - 10, "centimeter") ); - NCERR( ncmpi_put_att_text(ncid, cell_lengths_var, NC_UNITS_STR, - 10, "centimeter") ); - } - else if (!strcmp(update->unit_style, "electron")) { - NCERR( ncmpi_put_att_text(ncid, time_var, NC_UNITS_STR, - 11, "femtosecond") ); - NCERR( ncmpi_put_att_text(ncid, cell_origin_var, NC_UNITS_STR, - 4, "Bohr") ); - NCERR( ncmpi_put_att_text(ncid, cell_lengths_var, NC_UNITS_STR, - 4, "Bohr") ); - } - else { - char errstr[1024]; - sprintf(errstr, "Unsupported unit style '%s'", update->unit_style); - error->all(FLERR,errstr); + NCERR( ncmpi_put_att_text(ncid, time_var, NC_UNITS_STR, 2, "lj") ); + NCERR( ncmpi_put_att_text(ncid, cell_origin_var, NC_UNITS_STR, 2, "lj") ); + NCERR( ncmpi_put_att_text(ncid, cell_lengths_var, NC_UNITS_STR, 2, "lj") ); + } else if (!strcmp(update->unit_style, "real")) { + NCERR( ncmpi_put_att_text(ncid, time_var, NC_UNITS_STR, 11, "femtosecond") ); + NCERR( ncmpi_put_att_text(ncid, cell_origin_var, NC_UNITS_STR, 8, "Angstrom") ); + NCERR( ncmpi_put_att_text(ncid, cell_lengths_var, NC_UNITS_STR, 8, "Angstrom") ); + } else if (!strcmp(update->unit_style, "metal")) { + NCERR( ncmpi_put_att_text(ncid, time_var, NC_UNITS_STR, 10, "picosecond") ); + NCERR( ncmpi_put_att_text(ncid, cell_origin_var, NC_UNITS_STR, 8, "Angstrom") ); + NCERR( ncmpi_put_att_text(ncid, cell_lengths_var, NC_UNITS_STR, 8, "Angstrom") ); + } else if (!strcmp(update->unit_style, "si")) { + NCERR( ncmpi_put_att_text(ncid, time_var, NC_UNITS_STR, 6, "second") ); + NCERR( ncmpi_put_att_text(ncid, cell_origin_var, NC_UNITS_STR, 5, "meter") ); + NCERR( ncmpi_put_att_text(ncid, cell_lengths_var, NC_UNITS_STR, 5, "meter") ); + } else if (!strcmp(update->unit_style, "cgs")) { + NCERR( ncmpi_put_att_text(ncid, time_var, NC_UNITS_STR, 6, "second") ); + NCERR( ncmpi_put_att_text(ncid, cell_origin_var, NC_UNITS_STR, 10, "centimeter") ); + NCERR( ncmpi_put_att_text(ncid, cell_lengths_var, NC_UNITS_STR, 10, "centimeter") ); + } else if (!strcmp(update->unit_style, "electron")) { + NCERR( ncmpi_put_att_text(ncid, time_var, NC_UNITS_STR, 11, "femtosecond") ); + NCERR( ncmpi_put_att_text(ncid, cell_origin_var, NC_UNITS_STR, 4, "Bohr") ); + NCERR( ncmpi_put_att_text(ncid, cell_lengths_var, NC_UNITS_STR, 4, "Bohr") ); + } else { + error->all(FLERR,"Unsupported unit style: {}", update->unit_style); } - NCERR( ncmpi_put_att_text(ncid, cell_angles_var, NC_UNITS_STR, - 6, "degree") ); + NCERR( ncmpi_put_att_text(ncid, cell_angles_var, NC_UNITS_STR, 6, "degree") ); d[0] = update->dt; - NCERR( ncmpi_put_att_double(ncid, time_var, NC_SCALE_FACTOR_STR, - NC_DOUBLE, 1, d) ); + NCERR( ncmpi_put_att_double(ncid, time_var, NC_SCALE_FACTOR_STR, NC_DOUBLE, 1, d) ); d[0] = 1.0; - NCERR( ncmpi_put_att_double(ncid, cell_origin_var, NC_SCALE_FACTOR_STR, - NC_DOUBLE, 1, d) ); + NCERR( ncmpi_put_att_double(ncid, cell_origin_var, NC_SCALE_FACTOR_STR, NC_DOUBLE, 1, d) ); d[0] = 1.0; - NCERR( ncmpi_put_att_double(ncid, cell_lengths_var, NC_SCALE_FACTOR_STR, - NC_DOUBLE, 1, d) ); + NCERR( ncmpi_put_att_double(ncid, cell_lengths_var, NC_SCALE_FACTOR_STR, NC_DOUBLE, 1, d) ); /* * Finished with definition @@ -628,23 +542,21 @@ void DumpNetCDFMPIIO::closefile() /* ---------------------------------------------------------------------- */ template -int ncmpi_put_var1_bigint(int ncid, int varid, const MPI_Offset index[], - const T* tp) +int ncmpi_put_var1_bigint(int ncid, int varid, const MPI_Offset index[], const T* tp) { return ncmpi_put_var1_int(ncid, varid, index, tp); } template <> -int ncmpi_put_var1_bigint(int ncid, int varid, const MPI_Offset index[], - const long* tp) +int ncmpi_put_var1_bigint(int ncid, int varid, + const MPI_Offset index[], const long* tp) { return ncmpi_put_var1_long(ncid, varid, index, tp); } template <> int ncmpi_put_var1_bigint(int ncid, int varid, - const MPI_Offset index[], - const long long* tp) + const MPI_Offset index[], const long long* tp) { return ncmpi_put_var1_longlong(ncid, varid, index, tp); } @@ -657,45 +569,36 @@ int ncmpi_put_vara_bigint_all(int ncid, int varid, const MPI_Offset start[], } template <> -int ncmpi_put_vara_bigint_all(int ncid, int varid, - const MPI_Offset start[], +int ncmpi_put_vara_bigint_all(int ncid, int varid, const MPI_Offset start[], const MPI_Offset count[], const long* tp) { return ncmpi_put_vara_long_all(ncid, varid, start, count, tp); } template <> -int ncmpi_put_vara_bigint_all(int ncid, int varid, - const MPI_Offset start[], - const MPI_Offset count[], - const long long* tp) +int ncmpi_put_vara_bigint_all(int ncid, int varid, const MPI_Offset start[], + const MPI_Offset count[], const long long* tp) { return ncmpi_put_vara_longlong_all(ncid, varid, start, count, tp); } template int ncmpi_put_vars_bigint_all(int ncid, int varid, const MPI_Offset start[], - const MPI_Offset count[], - const MPI_Offset stride[], const T* tp) + const MPI_Offset count[], const MPI_Offset stride[], const T* tp) { return ncmpi_put_vars_int_all(ncid, varid, start, count, stride, tp); } template <> -int ncmpi_put_vars_bigint_all(int ncid, int varid, - const MPI_Offset start[], - const MPI_Offset count[], +int ncmpi_put_vars_bigint_all(int ncid, int varid, const MPI_Offset start[], const MPI_Offset count[], const MPI_Offset stride[], const long* tp) { return ncmpi_put_vars_long_all(ncid, varid, start, count, stride, tp); } template <> -int ncmpi_put_vars_bigint_all(int ncid, int varid, - const MPI_Offset start[], - const MPI_Offset count[], - const MPI_Offset stride[], - const long long* tp) +int ncmpi_put_vars_bigint_all(int ncid, int varid, const MPI_Offset start[], const MPI_Offset count[], + const MPI_Offset stride[], const long long* tp) { return ncmpi_put_vars_longlong_all(ncid, varid, start, count, stride, tp); } @@ -723,16 +626,14 @@ void DumpNetCDFMPIIO::write() for (int i = 0; i < th->nfield; i++) { th->call_vfunc(i); if (filewriter) { - if (th->vtype[i] == THERMO_FLOAT) { + if (th->vtype[i] == Thermo::FLOAT) { NCERRX( ncmpi_put_var1_double(ncid, thermovar[i], start, &th->dvalue), th->keyword[i] ); - } - else if (th->vtype[i] == THERMO_INT) { + } else if (th->vtype[i] == Thermo::INT) { NCERRX( ncmpi_put_var1_int(ncid, thermovar[i], start, &th->ivalue), th->keyword[i] ); - } - else if (th->vtype[i] == THERMO_BIGINT) { + } else if (th->vtype[i] == Thermo::BIGINT) { NCERRX( ncmpi_put_var1_bigint(ncid, thermovar[i], start, &th->bivalue), th->keyword[i] ); } @@ -753,7 +654,7 @@ void DumpNetCDFMPIIO::write() MPI_Allgather(&nme, 1, MPI_INT, block_sizes, 1, MPI_INT, world); blocki = 0; for (int i = 0; i < comm->me; i++) blocki += block_sizes[i]; - delete [] block_sizes; + delete[] block_sizes; // insure buf is sized for packing and communicating // use nme to insure filewriter proc can receive info from others @@ -805,8 +706,7 @@ void DumpNetCDFMPIIO::write_time_and_cell() cell_angles[0] = 90; cell_angles[1] = 90; cell_angles[2] = 90; - } - else { + } else { double cosalpha, cosbeta, cosgamma; double *h = domain->h; @@ -839,12 +739,9 @@ void DumpNetCDFMPIIO::write_time_and_cell() count[1] = 3; if (filewriter) { NCERR( ncmpi_put_var1_double(ncid, time_var, start, &time) ); - NCERR( ncmpi_put_vara_double(ncid, cell_origin_var, start, count, - cell_origin) ); - NCERR( ncmpi_put_vara_double(ncid, cell_lengths_var, start, count, - cell_lengths) ); - NCERR( ncmpi_put_vara_double(ncid, cell_angles_var, start, count, - cell_angles) ); + NCERR( ncmpi_put_vara_double(ncid, cell_origin_var, start, count, cell_origin) ); + NCERR( ncmpi_put_vara_double(ncid, cell_lengths_var, start, count, cell_lengths) ); + NCERR( ncmpi_put_vara_double(ncid, cell_angles_var, start, count, cell_angles) ); } } @@ -872,8 +769,7 @@ void DumpNetCDFMPIIO::write_data(int n, double *mybuf) int_buffer = (bigint *) memory->srealloc(int_buffer, n_buffer*sizeof(bigint),"dump::int_buffer"); double_buffer = (double *) - memory->srealloc(double_buffer, n_buffer*sizeof(double), - "dump::double_buffer"); + memory->srealloc(double_buffer, n_buffer*sizeof(double), "dump::double_buffer"); } start[0] = framei-1; @@ -896,14 +792,10 @@ void DumpNetCDFMPIIO::write_data(int n, double *mybuf) for (int i = 0; i < n_perat; i++) { int iaux = perat[i].field[0]; - if (iaux < 0 || iaux >= size_one) { - char errmsg[1024]; - sprintf(errmsg, "Internal error: name = %s, iaux = %i, " - "size_one = %i", perat[i].name, iaux, size_one); - error->one(FLERR,errmsg); - } + if (iaux < 0 || iaux >= size_one) + error->one(FLERR, "Internal error: name = {}, iaux = {}, size_one = {}", perat[i].name, iaux, size_one); - if (vtype[iaux] == DUMP_INT || vtype[iaux] == DUMP_BIGINT) { + if (vtype[iaux] == Dump::INT || vtype[iaux] == Dump::BIGINT) { // integers if (perat[i].dims > 1) { @@ -911,41 +803,31 @@ void DumpNetCDFMPIIO::write_data(int n, double *mybuf) iaux = perat[i].field[idim]; if (iaux >= 0) { - if (iaux >= size_one) { - char errmsg[1024]; - sprintf(errmsg, "Internal error: name = %s, iaux = %i, " - "size_one = %i", perat[i].name, iaux, size_one); - error->one(FLERR,errmsg); - } + if (iaux >= size_one) + error->one(FLERR, "Internal error: name = {}, iaux = {}, size_one = {}", perat[i].name, iaux, size_one); - if (vtype[iaux] == DUMP_INT) { + if (vtype[iaux] == Dump::INT) { for (int j = 0; j < n; j++, iaux+=size_one) { int_buffer[j] = static_cast(mybuf[iaux]); } - } - else { // DUMP_BIGINT + } else { // Dump::BIGINT for (int j = 0; j < n; j++, iaux+=size_one) { int_buffer[j] = static_cast(mybuf[iaux]); } } start[2] = idim; - NCERRX( ncmpi_put_vars_bigint_all(ncid, perat[i].var, start, count, - stride, int_buffer), - perat[i].name ); + NCERRX( ncmpi_put_vars_bigint_all(ncid, perat[i].var, start, count,stride, int_buffer), perat[i].name ); } } - } - else { + } else { for (int j = 0; j < n; j++, iaux+=size_one) { int_buffer[j] = mybuf[iaux]; } - NCERRX( ncmpi_put_vara_bigint_all(ncid, perat[i].var, start, count, - int_buffer), perat[i].name ); + NCERRX( ncmpi_put_vara_bigint_all(ncid, perat[i].var, start, count, int_buffer), perat[i].name ); } - } - else { + } else { // doubles if (perat[i].dims > 1) { @@ -953,12 +835,8 @@ void DumpNetCDFMPIIO::write_data(int n, double *mybuf) iaux = perat[i].field[idim]; if (iaux >= 0) { - if (iaux >= size_one) { - char errmsg[1024]; - sprintf(errmsg, "Internal error: name = %s, iaux = %i, " - "size_one = %i", perat[i].name, iaux, size_one); - error->one(FLERR,errmsg); - } + if (iaux >= size_one) + error->one(FLERR, "Internal error: name = {}, iaux = {}, size_one = {}", perat[i].name, iaux, size_one); for (int j = 0; j < n; j++, iaux+=size_one) { double_buffer[j] = mybuf[iaux]; @@ -969,8 +847,7 @@ void DumpNetCDFMPIIO::write_data(int n, double *mybuf) stride, double_buffer), perat[i].name ); } } - } - else { + } else { for (int j = 0; j < n; j++, iaux+=size_one) { double_buffer[j] = mybuf[iaux]; } @@ -993,15 +870,12 @@ int DumpNetCDFMPIIO::modify_param(int narg, char **arg) error->all(FLERR,"expected 'yes' or 'no' after 'double' keyword."); if (strcmp(arg[iarg],"yes") == 0) { double_precision = true; - } - else if (strcmp(arg[iarg],"no") == 0) { + } else if (strcmp(arg[iarg],"no") == 0) { double_precision = false; - } - else error->all(FLERR,"expected 'yes' or 'no' after 'double' keyword."); + } else error->all(FLERR,"expected 'yes' or 'no' after 'double' keyword."); iarg++; return 2; - } - else if (strcmp(arg[iarg],"at") == 0) { + } else if (strcmp(arg[iarg],"at") == 0) { iarg++; if (iarg >= narg) error->all(FLERR,"expected additional arg after 'at' keyword."); @@ -1010,18 +884,15 @@ int DumpNetCDFMPIIO::modify_param(int narg, char **arg) else if (framei < 0) framei--; iarg++; return 2; - } - else if (strcmp(arg[iarg],"thermo") == 0) { + } else if (strcmp(arg[iarg],"thermo") == 0) { iarg++; if (iarg >= narg) error->all(FLERR,"expected 'yes' or 'no' after 'thermo' keyword."); if (strcmp(arg[iarg],"yes") == 0) { thermo = true; - } - else if (strcmp(arg[iarg],"no") == 0) { + } else if (strcmp(arg[iarg],"no") == 0) { thermo = false; - } - else error->all(FLERR,"expected 'yes' or 'no' after 'thermo' keyword."); + } else error->all(FLERR,"expected 'yes' or 'no' after 'thermo' keyword."); iarg++; return 2; } else return 0; @@ -1032,16 +903,10 @@ int DumpNetCDFMPIIO::modify_param(int narg, char **arg) void DumpNetCDFMPIIO::ncerr(int err, const char *descr, int line) { if (err != NC_NOERR) { - char errstr[1024]; - if (descr) { - sprintf(errstr, "NetCDF failed with error '%s' (while accessing '%s') " - " in line %i of %s.", ncmpi_strerror(err), descr, line, __FILE__); - } - else { - sprintf(errstr, "NetCDF failed with error '%s' in line %i of %s.", - ncmpi_strerror(err), line, __FILE__); - } - error->one(FLERR,errstr); + if (descr) error->one(FLERR,"NetCDF failed with error '{}' (while accessing '{}') " + " in line {} of {}.", ncmpi_strerror(err), descr, line, __FILE__); + else error->one(FLERR,"NetCDF failed with error '{}' in line {} of {}.", + ncmpi_strerror(err), line, __FILE__); } } diff --git a/src/OPENMP/Install.sh b/src/OPENMP/Install.sh index bb4ef6c3aa..6d9423033e 100755 --- a/src/OPENMP/Install.sh +++ b/src/OPENMP/Install.sh @@ -37,10 +37,12 @@ done for file in *_omp.h; do test $file = thr_omp.h && continue + test $file = reaxff_omp.h && continue dep=${file%_omp.h}.h action $file $dep done +action reaxff_omp.h reaxff_api.h action thr_omp.h action thr_omp.cpp action thr_data.h diff --git a/src/OPENMP/fix_qeq_reax_omp.cpp b/src/OPENMP/fix_qeq_reaxff_omp.cpp similarity index 73% rename from src/OPENMP/fix_qeq_reax_omp.cpp rename to src/OPENMP/fix_qeq_reaxff_omp.cpp index 7fe9994fc6..89b75bfe7a 100644 --- a/src/OPENMP/fix_qeq_reax_omp.cpp +++ b/src/OPENMP/fix_qeq_reaxff_omp.cpp @@ -18,11 +18,11 @@ Hybrid & sub-group capabilities added by Ray Shan (Materials Design) - OpenMP based threading support for fix qeq/reax/omp added + OpenMP based threading support for fix qeq/reaxff/omp added by Hasan Metin Aktulga (MSU), Chris Knight (ALCF), Paul Coffman (ALCF), Kurt O'Hearn (MSU), Ray Shan (Materials Design), Wei Jiang (ALCF) - Integration of the pair_style reax/c/omp into the OPENMP package + Integration of the pair_style reaxff/omp into the OPENMP package by Axel Kohlmeyer (Temple U.) Please cite the related publication: @@ -32,18 +32,19 @@ High Performance Computing Applications, to appear. ------------------------------------------------------------------------- */ -#include "fix_qeq_reax_omp.h" +#include "fix_qeq_reaxff_omp.h" -#include -#include "pair_reaxc.h" #include "atom.h" #include "comm.h" +#include "error.h" +#include "memory.h" #include "neigh_list.h" #include "update.h" -#include "memory.h" -#include "error.h" -#include "reaxc_defs.h" -#include "reaxc_types.h" + +#include "pair_reaxff.h" +#include "reaxff_defs.h" + +#include #if defined(_OPENMP) #include @@ -52,17 +53,10 @@ using namespace LAMMPS_NS; using namespace FixConst; -#define EV_TO_KCAL_PER_MOL 14.4 -//#define DANGER_ZONE 0.95 -//#define LOOSE_ZONE 0.7 -#define SQR(x) ((x)*(x)) -#define CUBE(x) ((x)*(x)*(x)) -#define MIN_NBRS 100 - /* ---------------------------------------------------------------------- */ -FixQEqReaxOMP::FixQEqReaxOMP(LAMMPS *lmp, int narg, char **arg) : - FixQEqReax(lmp, narg, arg) +FixQEqReaxFFOMP::FixQEqReaxFFOMP(LAMMPS *lmp, int narg, char **arg) : + FixQEqReaxFF(lmp, narg, arg) { b_temp = nullptr; @@ -75,14 +69,14 @@ FixQEqReaxOMP::FixQEqReaxOMP(LAMMPS *lmp, int narg, char **arg) : aspc_b = nullptr; } -FixQEqReaxOMP::~FixQEqReaxOMP() +FixQEqReaxFFOMP::~FixQEqReaxFFOMP() { memory->destroy(b_temp); } /* ---------------------------------------------------------------------- */ -void FixQEqReaxOMP::post_constructor() +void FixQEqReaxFFOMP::post_constructor() { grow_arrays(atom->nmax); for (int i = 0; i < atom->nmax; i++) @@ -94,34 +88,34 @@ void FixQEqReaxOMP::post_constructor() /* ---------------------------------------------------------------------- */ -void FixQEqReaxOMP::allocate_storage() +void FixQEqReaxFFOMP::allocate_storage() { - FixQEqReax::allocate_storage(); + FixQEqReaxFF::allocate_storage(); // dual CG support int size = nmax; if (dual_enabled) size*= 2; - memory->create(b_temp, comm->nthreads, size, "qeq/reax/omp:b_temp"); + memory->create(b_temp, comm->nthreads, size, "qeq/reaxff/omp:b_temp"); } /* ---------------------------------------------------------------------- */ -void FixQEqReaxOMP::deallocate_storage() +void FixQEqReaxFFOMP::deallocate_storage() { memory->destroy(b_temp); - FixQEqReax::deallocate_storage(); + FixQEqReaxFF::deallocate_storage(); } /* ---------------------------------------------------------------------- */ -void FixQEqReaxOMP::init() +void FixQEqReaxFFOMP::init() { - FixQEqReax::init(); + FixQEqReaxFF::init(); // APSC setup if (do_aspc) { - memory->create(aspc_b, aspc_order_max+2, "qeq/reax/aspc_b"); + memory->create(aspc_b, aspc_order_max+2, "qeq/reaxff/aspc_b"); // Calculate damping factor double o = double(aspc_order); @@ -150,7 +144,7 @@ void FixQEqReaxOMP::init() /* ---------------------------------------------------------------------- */ -void FixQEqReaxOMP::compute_H() +void FixQEqReaxFFOMP::compute_H() { double SMALL = 0.0001; @@ -219,7 +213,7 @@ void FixQEqReaxOMP::compute_H() if (flag) { H.jlist[mfill] = j; - H.val[mfill] = calculate_H( sqrt(r_sqr), shld[type[i]][type[j]] ); + H.val[mfill] = calculate_H(sqrt(r_sqr), shld[type[i]][type[j]]); mfill++; } } @@ -227,21 +221,16 @@ void FixQEqReaxOMP::compute_H() H.numnbrs[i] = mfill - H.firstnbr[i]; } } - - if (mfill >= H.m) { - char str[128]; - sprintf(str,"H matrix size has been exceeded: mfill=%d H.m=%d\n", - mfill, H.m); - error->warning(FLERR,str); - error->all(FLERR,"Fix qeq/reax/omp has insufficient QEq matrix size"); - } } // omp + if (m_fill >= H.m) + error->all(FLERR,fmt::format("Fix qeq/reaxff: H matrix size has been " + "exceeded: m_fill={} H.m={}\n", m_fill, H.m)); } /* ---------------------------------------------------------------------- */ -void FixQEqReaxOMP::init_storage() +void FixQEqReaxFFOMP::init_storage() { #if defined(_OPENMP) #pragma omp parallel for schedule(static) @@ -258,27 +247,18 @@ void FixQEqReaxOMP::init_storage() /* ---------------------------------------------------------------------- */ -void FixQEqReaxOMP::pre_force(int /* vflag */) +void FixQEqReaxFFOMP::pre_force(int /* vflag */) { - -#ifdef OMP_TIMING - double endTimeBase, startTimeBase, funcstartTimeBase; - funcstartTimeBase = MPI_Wtime(); -#endif - - double t_start, t_end; - if (update->ntimestep % nevery) return; - if (comm->me == 0) t_start = MPI_Wtime(); int n = atom->nlocal; - if (reaxc) { - nn = reaxc->list->inum; - NN = reaxc->list->inum + reaxc->list->gnum; - ilist = reaxc->list->ilist; - numneigh = reaxc->list->numneigh; - firstneigh = reaxc->list->firstneigh; + if (reaxff) { + nn = reaxff->list->inum; + NN = reaxff->list->inum + reaxff->list->gnum; + ilist = reaxff->list->ilist; + numneigh = reaxff->list->numneigh; + firstneigh = reaxff->list->firstneigh; } else { nn = list->inum; NN = list->inum + list->gnum; @@ -294,74 +274,23 @@ void FixQEqReaxOMP::pre_force(int /* vflag */) if (n > n_cap*DANGER_ZONE || m_fill > m_cap*DANGER_ZONE) reallocate_matrix(); -#ifdef OMP_TIMING - startTimeBase = MPI_Wtime(); -#endif - init_matvec(); -#ifdef OMP_TIMING - endTimeBase = MPI_Wtime(); - ompTimingData[COMPUTEINITMVINDEX] += (endTimeBase-startTimeBase); - startTimeBase = endTimeBase; -#endif - if (dual_enabled) { - matvecs = dual_CG(b_s, b_t, s, t); // OMP_TIMING inside dual_CG + matvecs = dual_CG(b_s, b_t, s, t); } else { matvecs_s = CG(b_s, s); // CG on s - parallel - -#ifdef OMP_TIMING - endTimeBase = MPI_Wtime(); - ompTimingData[COMPUTECG1INDEX] += (endTimeBase-startTimeBase); - ompTimingCount[COMPUTECG1INDEX]++; - ompTimingCGCount[COMPUTECG1INDEX]+= matvecs_s; - startTimeBase = endTimeBase; -#endif - matvecs_t = CG(b_t, t); // CG on t - parallel - -#ifdef OMP_TIMING - endTimeBase = MPI_Wtime(); - ompTimingData[COMPUTECG2INDEX] += (endTimeBase-startTimeBase); - ompTimingCount[COMPUTECG2INDEX]++; - ompTimingCGCount[COMPUTECG2INDEX]+= matvecs_t; - startTimeBase = endTimeBase; -#endif - + matvecs = matvecs_s + matvecs_t; } // if (dual_enabled) -#ifdef OMP_TIMING - startTimeBase = MPI_Wtime(); -#endif - calculate_Q(); - -#ifdef OMP_TIMING - endTimeBase = MPI_Wtime(); - ompTimingData[COMPUTECALCQINDEX] += (endTimeBase-startTimeBase); -#endif - - if (comm->me == 0) { - t_end = MPI_Wtime(); - qeq_time = t_end - t_start; - } - -#ifdef OMP_TIMING - endTimeBase = MPI_Wtime(); - ompTimingData[COMPUTEQEQINDEX] += (endTimeBase-funcstartTimeBase); -#endif } /* ---------------------------------------------------------------------- */ -void FixQEqReaxOMP::init_matvec() +void FixQEqReaxFFOMP::init_matvec() { -#ifdef OMP_TIMING - long endTimeBase, startTimeBase; - startTimeBase = MPI_Wtime(); -#endif - /* fill-in H matrix */ compute_H(); @@ -379,8 +308,8 @@ void FixQEqReaxOMP::init_matvec() if (atom->mask[i] & groupbit) { /* init pre-conditioner for H and init solution vectors */ - Hdia_inv[i] = 1. / eta[ atom->type[i] ]; - b_s[i] = -chi[ atom->type[i] ]; + Hdia_inv[i] = 1. / eta[atom->type[i]]; + b_s[i] = -chi[atom->type[i]]; b_t[i] = -1.0; // Predictor Step @@ -407,8 +336,8 @@ void FixQEqReaxOMP::init_matvec() if (atom->mask[i] & groupbit) { /* init pre-conditioner for H and init solution vectors */ - Hdia_inv[i] = 1. / eta[ atom->type[i] ]; - b_s[i] = -chi[ atom->type[i] ]; + Hdia_inv[i] = 1. / eta[atom->type[i]]; + b_s[i] = -chi[atom->type[i]]; b_t[i] = -1.0; /* linear extrapolation for s & t from previous solutions */ @@ -416,8 +345,8 @@ void FixQEqReaxOMP::init_matvec() //t[i] = 2 * t_hist[i][0] - t_hist[i][1]; /* quadratic extrapolation for s & t from previous solutions */ - //s[i] = s_hist[i][2] + 3 * ( s_hist[i][0] - s_hist[i][1] ); - t[i] = t_hist[i][2] + 3 * ( t_hist[i][0] - t_hist[i][1] ); + //s[i] = s_hist[i][2] + 3 * (s_hist[i][0] - s_hist[i][1]); + t[i] = t_hist[i][2] + 3 * (t_hist[i][0] - t_hist[i][1]); /* cubic extrapolation for s & t from previous solutions */ s[i] = 4*(s_hist[i][0]+s_hist[i][2])-(6*s_hist[i][1]+s_hist[i][3]); @@ -427,19 +356,14 @@ void FixQEqReaxOMP::init_matvec() } pack_flag = 2; - comm->forward_comm_fix(this); //Dist_vector( s ); + comm->forward_comm_fix(this); //Dist_vector(s); pack_flag = 3; - comm->forward_comm_fix(this); //Dist_vector( t ); - -#ifdef OMP_TIMING - endTimeBase = MPI_Wtime(); - ompTimingData[COMPUTEMVCOMPINDEX] += (long) (endTimeBase-startTimeBase); -#endif + comm->forward_comm_fix(this); //Dist_vector(t); } /* ---------------------------------------------------------------------- */ -int FixQEqReaxOMP::CG( double *b, double *x) +int FixQEqReaxFFOMP::CG(double *b, double *x) { int i; double alpha, beta, b_norm; @@ -448,8 +372,8 @@ int FixQEqReaxOMP::CG( double *b, double *x) double my_buf[2], buf[2]; pack_flag = 1; - sparse_matvec( &H, x, q ); - comm->reverse_comm_fix( this); //Coll_Vector( q ); + sparse_matvec(&H, x, q); + comm->reverse_comm_fix(this); //Coll_Vector(q); double tmp1, tmp2; tmp1 = tmp2 = 0.0; @@ -477,9 +401,9 @@ int FixQEqReaxOMP::CG( double *b, double *x) sig_new = buf[1]; for (i = 1; i < imax && sqrt(sig_new) / b_norm > tolerance; ++i) { - comm->forward_comm_fix(this); //Dist_vector( d ); - sparse_matvec( &H, d, q ); - comm->reverse_comm_fix(this); //Coll_vector( q ); + comm->forward_comm_fix(this); //Dist_vector(d); + sparse_matvec(&H, d, q); + comm->reverse_comm_fix(this); //Coll_vector(q); tmp1 = 0.0; #if defined(_OPENMP) @@ -539,19 +463,16 @@ int FixQEqReaxOMP::CG( double *b, double *x) } } - if (i >= imax && comm->me == 0) { - char str[128]; - sprintf(str,"Fix qeq/reax CG convergence failed after %d iterations " - "at " BIGINT_FORMAT " step",i,update->ntimestep); - error->warning(FLERR,str); - } - + if ((i >= imax) && maxwarn && (comm->me == 0)) + error->warning(FLERR,fmt::format("Fix qeq/reaxff/omp CG convergence failed " + "after {} iterations at step {}", + i,update->ntimestep)); return i; } /* ---------------------------------------------------------------------- */ -void FixQEqReaxOMP::sparse_matvec( sparse_matrix *A, double *x, double *b) +void FixQEqReaxFFOMP::sparse_matvec(sparse_matrix *A, double *x, double *b) { #if defined(_OPENMP) #pragma omp parallel default(shared) @@ -571,7 +492,7 @@ void FixQEqReaxOMP::sparse_matvec( sparse_matrix *A, double *x, double *b) #endif for (ii = 0; ii < nn; ++ii) { i = ilist[ii]; - if (atom->mask[i] & groupbit) b[i] = eta[ atom->type[i] ] * x[i]; + if (atom->mask[i] & groupbit) b[i] = eta[atom->type[i]] * x[i]; } #if defined(_OPENMP) @@ -618,7 +539,7 @@ void FixQEqReaxOMP::sparse_matvec( sparse_matrix *A, double *x, double *b) /* ---------------------------------------------------------------------- */ -void FixQEqReaxOMP::calculate_Q() +void FixQEqReaxFFOMP::calculate_Q() { int i; double *q = atom->q; @@ -666,12 +587,12 @@ void FixQEqReaxOMP::calculate_Q() } pack_flag = 4; - comm->forward_comm_fix( this); //Dist_vector( atom->q ); + comm->forward_comm_fix(this); //Dist_vector(atom->q); } /* ---------------------------------------------------------------------- */ -void FixQEqReaxOMP::vector_sum( double* dest, double c, double* v, +void FixQEqReaxFFOMP::vector_sum(double* dest, double c, double* v, double d, double* y, int k) { int i; @@ -687,7 +608,7 @@ void FixQEqReaxOMP::vector_sum( double* dest, double c, double* v, /* ---------------------------------------------------------------------- */ -void FixQEqReaxOMP::vector_add( double* dest, double c, double* v, int k) +void FixQEqReaxFFOMP::vector_add(double* dest, double c, double* v, int k) { int i; @@ -706,14 +627,8 @@ void FixQEqReaxOMP::vector_add( double* dest, double c, double* v, int k) /* dual CG support */ /* ---------------------------------------------------------------------- */ -int FixQEqReaxOMP::dual_CG( double *b1, double *b2, double *x1, double *x2) +int FixQEqReaxFFOMP::dual_CG(double *b1, double *b2, double *x1, double *x2) { - -#ifdef OMP_TIMING - double endTimeBase, startTimeBase; - startTimeBase = MPI_Wtime(); -#endif - int i; double alpha_s, alpha_t, beta_s, beta_t, b_norm_s, b_norm_t; double sig_old_s, sig_old_t, sig_new_s, sig_new_t; @@ -721,8 +636,8 @@ int FixQEqReaxOMP::dual_CG( double *b1, double *b2, double *x1, double *x2) double my_buf[4], buf[4]; pack_flag = 5; // forward 2x d and reverse 2x q - dual_sparse_matvec( &H, x1, x2, q ); - comm->reverse_comm_fix(this); //Coll_Vector( q ); + dual_sparse_matvec(&H, x1, x2, q); + comm->reverse_comm_fix(this); //Coll_Vector(q); double tmp1, tmp2, tmp3, tmp4; tmp1 = tmp2 = tmp3 = tmp4 = 0.0; @@ -734,16 +649,16 @@ int FixQEqReaxOMP::dual_CG( double *b1, double *b2, double *x1, double *x2) int ii = ilist[jj]; if (atom->mask[ii] & groupbit) { int indxI = 2 * ii; - r[indxI ] = b1[ii] - q[indxI ]; + r[indxI] = b1[ii] - q[indxI]; r[indxI+1] = b2[ii] - q[indxI+1]; - d[indxI ] = r[indxI ] * Hdia_inv[ii]; //pre-condition + d[indxI] = r[indxI] * Hdia_inv[ii]; //pre-condition d[indxI+1] = r[indxI+1] * Hdia_inv[ii]; tmp1 += b1[ii] * b1[ii]; tmp2 += b2[ii] * b2[ii]; - tmp3 += r[indxI ] * d[indxI ]; + tmp3 += r[indxI] * d[indxI]; tmp4 += r[indxI+1] * d[indxI+1]; } } @@ -762,9 +677,9 @@ int FixQEqReaxOMP::dual_CG( double *b1, double *b2, double *x1, double *x2) sig_new_t = buf[3]; for (i = 1; i < imax; ++i) { - comm->forward_comm_fix(this); //Dist_vector( d ); - dual_sparse_matvec( &H, d, q ); - comm->reverse_comm_fix(this); //Coll_vector( q ); + comm->forward_comm_fix(this); //Dist_vector(d); + dual_sparse_matvec(&H, d, q); + comm->reverse_comm_fix(this); //Coll_vector(q); tmp1 = tmp2 = 0.0; #if defined(_OPENMP) @@ -779,7 +694,7 @@ int FixQEqReaxOMP::dual_CG( double *b1, double *b2, double *x1, double *x2) int ii = ilist[jj]; if (atom->mask[ii] & groupbit) { int indxI = 2 * ii; - tmp1 += d[indxI ] * q[indxI ]; + tmp1 += d[indxI] * q[indxI]; tmp2 += d[indxI+1] * q[indxI+1]; } } @@ -808,17 +723,17 @@ int FixQEqReaxOMP::dual_CG( double *b1, double *b2, double *x1, double *x2) int ii = ilist[jj]; if (atom->mask[ii] & groupbit) { int indxI = 2 * ii; - x1[ii] += alpha_s * d[indxI ]; + x1[ii] += alpha_s * d[indxI]; x2[ii] += alpha_t * d[indxI+1]; - r[indxI ] -= alpha_s * q[indxI ]; + r[indxI] -= alpha_s * q[indxI]; r[indxI+1] -= alpha_t * q[indxI+1]; // pre-conditioning - p[indxI ] = r[indxI ] * Hdia_inv[ii]; + p[indxI] = r[indxI] * Hdia_inv[ii]; p[indxI+1] = r[indxI+1] * Hdia_inv[ii]; - tmp1 += r[indxI ] * p[indxI ]; + tmp1 += r[indxI] * p[indxI]; tmp2 += r[indxI+1] * p[indxI+1]; } } @@ -849,63 +764,42 @@ int FixQEqReaxOMP::dual_CG( double *b1, double *b2, double *x1, double *x2) if (atom->mask[ii] & groupbit) { int indxI = 2 * ii; - d[indxI ] = p[indxI ] + beta_s * d[indxI ]; + d[indxI] = p[indxI] + beta_s * d[indxI]; d[indxI+1] = p[indxI+1] + beta_t * d[indxI+1]; } } } - i++; - matvecs_s = matvecs_t = i; // The plus one makes consistent with count from CG() - matvecs = i; + matvecs_s = matvecs_t = i; - // Timing info for iterating s&t together -#ifdef OMP_TIMING - endTimeBase = MPI_Wtime(); - ompTimingData[COMPUTECG1INDEX] += (endTimeBase-startTimeBase); - ompTimingCount[COMPUTECG1INDEX]++; - ompTimingCGCount[COMPUTECG1INDEX]+= i; - startTimeBase = endTimeBase; -#endif - - // If necessary, converge other system - if (sqrt(sig_new_s)/b_norm_s > tolerance) { + // If only one was converged and there are still iterations left, converge other system + if ((matvecs_s < imax) && (sqrt(sig_new_s)/b_norm_s > tolerance)) { pack_flag = 2; comm->forward_comm_fix(this); // x1 => s - i+= CG(b1, x1); - matvecs_s = i; - } - else if (sqrt(sig_new_t)/b_norm_t > tolerance) { + int saved_imax = imax; + imax -= matvecs_s; + matvecs_s += CG(b1, x1); + imax = saved_imax; + } else if ((matvecs_t < imax) && (sqrt(sig_new_t)/b_norm_t > tolerance)) { pack_flag = 3; comm->forward_comm_fix(this); // x2 => t - - i+= CG(b2, x2); - matvecs_t = i; + int saved_imax = imax; + imax -= matvecs_t; + matvecs_t += CG(b2, x2); + imax = saved_imax; } - // Timing info for remainder of s or t -#ifdef OMP_TIMING - endTimeBase = MPI_Wtime(); - ompTimingData[COMPUTECG2INDEX] += (endTimeBase-startTimeBase); - ompTimingCount[COMPUTECG2INDEX]++; - ompTimingCGCount[COMPUTECG2INDEX]+= i - matvecs; - startTimeBase = endTimeBase; -#endif - - if ( i >= imax && comm->me == 0) { - char str[128]; - sprintf(str,"Fix qeq/reax CG convergence failed after %d iterations " - "at " BIGINT_FORMAT " step",i,update->ntimestep); - error->warning(FLERR,str); - } - - return i; + if ((i >= imax) && maxwarn && (comm->me == 0)) + error->warning(FLERR,fmt::format("Fix qeq/reaxff/omp CG convergence failed " + "after {} iterations at step {}", + i,update->ntimestep)); + return matvecs_s + matvecs_t; } /* ---------------------------------------------------------------------- */ -void FixQEqReaxOMP::dual_sparse_matvec( sparse_matrix *A, double *x1, double *x2, double *b) +void FixQEqReaxFFOMP::dual_sparse_matvec(sparse_matrix *A, double *x1, double *x2, double *b) { #if defined(_OPENMP) #pragma omp parallel default(shared) @@ -929,8 +823,8 @@ void FixQEqReaxOMP::dual_sparse_matvec( sparse_matrix *A, double *x1, double *x2 i = ilist[ii]; if (atom->mask[i] & groupbit) { indxI = 2 * i; - b[indxI ] = eta[ atom->type[i] ] * x1[i]; - b[indxI+1] = eta[ atom->type[i] ] * x2[i]; + b[indxI] = eta[atom->type[i]] * x1[i]; + b[indxI+1] = eta[atom->type[i]] * x2[i]; } } @@ -952,7 +846,7 @@ void FixQEqReaxOMP::dual_sparse_matvec( sparse_matrix *A, double *x1, double *x2 for (i = 0; i < NN; ++i) { indxI = 2 * i; for (int t=0; tfirstnbr[i]; itr_jfirstnbr[i]+A->numnbrs[i]; itr_j++) { j = A->jlist[itr_j]; indxJ = 2 * j; - b[indxI ] += A->val[itr_j] * x1[j]; + b[indxI] += A->val[itr_j] * x1[j]; b[indxI+1] += A->val[itr_j] * x2[j]; - b_temp[tid][indxJ ] += A->val[itr_j] * x1[i]; + b_temp[tid][indxJ] += A->val[itr_j] * x1[i]; b_temp[tid][indxJ+1] += A->val[itr_j] * x2[i]; } } @@ -986,7 +880,7 @@ void FixQEqReaxOMP::dual_sparse_matvec( sparse_matrix *A, double *x1, double *x2 for (i = 0; i < NN; ++i) { indxI = 2 * i; for (int t = 0; t < nthreads; ++t) { - b[indxI ] += b_temp[t][indxI ]; + b[indxI] += b_temp[t][indxI]; b[indxI+1] += b_temp[t][indxI+1]; } } @@ -996,7 +890,7 @@ void FixQEqReaxOMP::dual_sparse_matvec( sparse_matrix *A, double *x1, double *x2 /* ---------------------------------------------------------------------- */ -void FixQEqReaxOMP::dual_sparse_matvec( sparse_matrix *A, double *x, double *b ) +void FixQEqReaxFFOMP::dual_sparse_matvec(sparse_matrix *A, double *x, double *b) { #if defined(_OPENMP) #pragma omp parallel default(shared) @@ -1020,8 +914,8 @@ void FixQEqReaxOMP::dual_sparse_matvec( sparse_matrix *A, double *x, double *b ) i = ilist[ii]; if (atom->mask[i] & groupbit) { indxI = 2 * i; - b[indxI ] = eta[ atom->type[i] ] * x[indxI ]; - b[indxI+1] = eta[ atom->type[i] ] * x[indxI+1]; + b[indxI] = eta[atom->type[i]] * x[indxI]; + b[indxI+1] = eta[atom->type[i]] * x[indxI+1]; } } @@ -1043,7 +937,7 @@ void FixQEqReaxOMP::dual_sparse_matvec( sparse_matrix *A, double *x, double *b ) for (i = 0; i < NN; ++i) { indxI = 2 * i; for (int t=0; tfirstnbr[i]; itr_jfirstnbr[i]+A->numnbrs[i]; itr_j++) { j = A->jlist[itr_j]; indxJ = 2 * j; - b[indxI ] += A->val[itr_j] * x[indxJ ]; + b[indxI] += A->val[itr_j] * x[indxJ]; b[indxI+1] += A->val[itr_j] * x[indxJ+1]; - b_temp[tid][indxJ ] += A->val[itr_j] * x[indxI ]; + b_temp[tid][indxJ] += A->val[itr_j] * x[indxI]; b_temp[tid][indxJ+1] += A->val[itr_j] * x[indxI+1]; } } @@ -1077,7 +971,7 @@ void FixQEqReaxOMP::dual_sparse_matvec( sparse_matrix *A, double *x, double *b ) for (i = 0; i < NN; ++i) { indxI = 2 * i; for (int t = 0; t < nthreads; ++t) { - b[indxI ] += b_temp[t][indxI ]; + b[indxI] += b_temp[t][indxI]; b[indxI+1] += b_temp[t][indxI+1]; } } diff --git a/src/OPENMP/fix_qeq_reax_omp.h b/src/OPENMP/fix_qeq_reaxff_omp.h similarity index 84% rename from src/OPENMP/fix_qeq_reax_omp.h rename to src/OPENMP/fix_qeq_reaxff_omp.h index 62855a6f78..b99034edf0 100644 --- a/src/OPENMP/fix_qeq_reax_omp.h +++ b/src/OPENMP/fix_qeq_reaxff_omp.h @@ -13,22 +13,23 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(qeq/reax/omp,FixQEqReaxOMP); +FixStyle(qeq/reaxff/omp,FixQEqReaxFFOMP); +FixStyle(qeq/reax/omp,FixQEqReaxFFOMP); // clang-format on #else -#ifndef LMP_FIX_QEQ_REAX_OMP_H -#define LMP_FIX_QEQ_REAX_OMP_H +#ifndef LMP_FIX_QEQ_REAXFF_OMP_H +#define LMP_FIX_QEQ_REAXFF_OMP_H -#include "fix_qeq_reax.h" +#include "fix_qeq_reaxff.h" namespace LAMMPS_NS { -class FixQEqReaxOMP : public FixQEqReax { +class FixQEqReaxFFOMP : public FixQEqReaxFF { public: - FixQEqReaxOMP(class LAMMPS *, int, char **); - ~FixQEqReaxOMP(); + FixQEqReaxFFOMP(class LAMMPS *, int, char **); + ~FixQEqReaxFFOMP(); virtual void init(); virtual void init_storage(); virtual void pre_force(int); diff --git a/src/OPENMP/pair_reaxc_omp.cpp b/src/OPENMP/pair_reaxc_omp.cpp deleted file mode 100644 index 66e7a77c92..0000000000 --- a/src/OPENMP/pair_reaxc_omp.cpp +++ /dev/null @@ -1,641 +0,0 @@ -// clang-format off -/* ---------------------------------------------------------------------- - LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov - - Copyright (2003) Sandia Corporation. Under the terms of Contract - DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains - certain rights in this software. This software is distributed under - the GNU General Public License. - - See the README file in the top-level LAMMPS directory. -------------------------------------------------------------------------- */ - -/* ---------------------------------------------------------------------- - Contributing author: - Hasan Metin Aktulga, Michigan State University, hma@cse.msu.edu - - Per-atom energy/virial added by Ray Shan (Materials Design, Inc.) - Fix reax/c/bonds and fix reax/c/species for pair_style reax/c added - by Ray Shan (Materials Design) - - OpenMP based threading support for pair_style reax/c/omp added - by Hasan Metin Aktulga (MSU), Chris Knight (ALCF), Paul Coffman (ALCF), - Kurt O'Hearn (MSU), Ray Shan (Materials Design), Wei Jiang (ALCF) - - Integration of the pair_style reax/c/omp into the OPENMP package - by Axel Kohlmeyer (Temple U.) - - Please cite the related publication: - H. M. Aktulga, C. Knight, P. Coffman, K. A. O'Hearn, T. R. Shan, - W. Jiang, "Optimizing the performance of reactive molecular dynamics - simulations for multi-core architectures", International Journal of - High Performance Computing Applications, to appear. - ------------------------------------------------------------------------- */ - -#include "pair_reaxc_omp.h" - -#include -#include "atom.h" -#include "update.h" -#include "force.h" -#include "comm.h" -#include "neighbor.h" -#include "neigh_list.h" -#include "neigh_request.h" -#include "modify.h" -#include "fix_reaxc.h" -#include "citeme.h" -#include "memory.h" -#include "error.h" - - -#include "reaxc_defs.h" -#include "reaxc_types.h" -#include "reaxc_allocate.h" -#include "reaxc_forces_omp.h" -#include "reaxc_init_md_omp.h" -#include "reaxc_io_tools.h" -#include "reaxc_list.h" -#include "reaxc_reset_tools.h" -#include "reaxc_tool_box.h" - -#if defined(_OPENMP) -#include -#endif - -#include "suffix.h" -using namespace LAMMPS_NS; - -#ifdef OMP_TIMING -double ompTimingData[LASTTIMINGINDEX]; -int ompTimingCount[LASTTIMINGINDEX]; -int ompTimingCGCount[LASTTIMINGINDEX]; -#endif - -static const char cite_pair_reax_c_omp[] = - "pair reax/c/omp and fix qeq/reax/omp command:\n\n" - "@Article{Aktulga17,\n" - " author = {H. M. Aktulga, C. Knight, P. Coffman, K. A. OHearn, T. R. Shan, W. Jiang},\n" - " title = {Optimizing the performance of reactive molecular dynamics simulations for multi-core architectures},\n" - " journal = {International Journal of High Performance Computing Applications},\n" - " year = to appear\n" - "}\n\n"; - -/* ---------------------------------------------------------------------- */ - -PairReaxCOMP::PairReaxCOMP(LAMMPS *lmp) : PairReaxC(lmp), ThrOMP(lmp, THR_PAIR) -{ - if (lmp->citeme) lmp->citeme->add(cite_pair_reax_c_omp); - - suffix_flag |= Suffix::OMP; - system->pair_ptr = this; - system->omp_active = 1; - - num_nbrs_offset = nullptr; - -#ifdef OMP_TIMING - for (int i=0;inum_intrs; ++i) - sfree(error, bonds->select.bond_list[i].bo_data.CdboReduction, "CdboReduction"); - } - memory->destroy(num_nbrs_offset); - -#ifdef OMP_TIMING - int myrank; - - MPI_Comm_rank(mpi_data->world,&myrank); - - // Write screen output - if (timer->has_full() && myrank == 0 && screen) { - fprintf(screen,"\n\nWrite_Lists took %11.3lf seconds", ompTimingData[COMPUTEWLINDEX]); - - fprintf(screen,"\n\nCompute_Forces took %11.3lf seconds:", ompTimingData[COMPUTEINDEX]); - fprintf(screen,"\n ->Initial Forces: %11.3lf seconds", ompTimingData[COMPUTEIFINDEX]); - fprintf(screen,"\n ->Bond Order: %11.3lf seconds", ompTimingData[COMPUTEBOINDEX]); - fprintf(screen,"\n ->Atom Energy: %11.3lf seconds", ompTimingData[COMPUTEATOMENERGYINDEX]); - fprintf(screen,"\n ->Bond: %11.3lf seconds", ompTimingData[COMPUTEBONDSINDEX]); - fprintf(screen,"\n ->Hydrogen bonds: %11.3lf seconds", ompTimingData[COMPUTEHBONDSINDEX]); - fprintf(screen,"\n ->Torsion Angles: %11.3lf seconds", ompTimingData[COMPUTETORSIONANGLESBOINDEX]); - fprintf(screen,"\n ->Valence Angles: %11.3lf seconds", ompTimingData[COMPUTEVALENCEANGLESBOINDEX]); - fprintf(screen,"\n ->Non-Bonded For: %11.3lf seconds", ompTimingData[COMPUTENBFINDEX]); - fprintf(screen,"\n ->Total Forces: %11.3lf seconds", ompTimingData[COMPUTETFINDEX]); - - fprintf(screen,"\n\nfixQEQ: %11.3lf seconds", ompTimingData[COMPUTEQEQINDEX]); - fprintf(screen,"\n ->QEQ init: %11.3lf seconds", ompTimingData[COMPUTEINITMVINDEX]); - - double avg = double(ompTimingCGCount[COMPUTECG1INDEX]) / double(ompTimingCount[COMPUTECG1INDEX]); - fprintf(screen,"\n ->QEQ CG1: %11.3lf seconds with %4.1lf iterations on average.", ompTimingData[COMPUTECG1INDEX], avg); - - avg = double(ompTimingCGCount[COMPUTECG2INDEX]) / double(ompTimingCount[COMPUTECG2INDEX]); - fprintf(screen,"\n ->QEQ CG2: %11.3lf seconds with %4.1lf iterations on average.", ompTimingData[COMPUTECG2INDEX], avg); - fprintf(screen,"\n ->QEQ CalcQ: %11.3lf seconds\n", ompTimingData[COMPUTECALCQINDEX]); - } - - // Write logfile output - if (timer->has_full() && myrank == 0 && logfile) { - fprintf(logfile,"\n\nWrite_Lists took %11.3lf seconds", ompTimingData[COMPUTEWLINDEX]); - - fprintf(logfile,"\n\nCompute_Forces took %11.3lf seconds:", ompTimingData[COMPUTEINDEX]); - fprintf(logfile,"\n ->Initial Forces: %11.3lf seconds", ompTimingData[COMPUTEIFINDEX]); - fprintf(logfile,"\n ->Bond Order: %11.3lf seconds", ompTimingData[COMPUTEBOINDEX]); - fprintf(logfile,"\n ->Atom Energy: %11.3lf seconds", ompTimingData[COMPUTEATOMENERGYINDEX]); - fprintf(logfile,"\n ->Bond: %11.3lf seconds", ompTimingData[COMPUTEBONDSINDEX]); - fprintf(logfile,"\n ->Hydrogen bonds: %11.3lf seconds", ompTimingData[COMPUTEHBONDSINDEX]); - fprintf(logfile,"\n ->Torsion Angles: %11.3lf seconds", ompTimingData[COMPUTETORSIONANGLESBOINDEX]); - fprintf(logfile,"\n ->Valence Angles: %11.3lf seconds", ompTimingData[COMPUTEVALENCEANGLESBOINDEX]); - fprintf(logfile,"\n ->Non-Bonded For: %11.3lf seconds", ompTimingData[COMPUTENBFINDEX]); - fprintf(logfile,"\n ->Total Forces: %11.3lf seconds", ompTimingData[COMPUTETFINDEX]); - - fprintf(logfile,"\n\nfixQEQ: %11.3lf seconds", ompTimingData[COMPUTEQEQINDEX]); - fprintf(logfile,"\n ->QEQ init: %11.3lf seconds", ompTimingData[COMPUTEINITMVINDEX]); - - double avg = double(ompTimingCGCount[COMPUTECG1INDEX]) / double(ompTimingCount[COMPUTECG1INDEX]); - fprintf(logfile,"\n ->QEQ CG1: %11.3lf seconds with %4.1lf iterations on average.", ompTimingData[COMPUTECG1INDEX], avg); - - avg = double(ompTimingCGCount[COMPUTECG2INDEX]) / double(ompTimingCount[COMPUTECG2INDEX]); - fprintf(logfile,"\n ->QEQ CG2: %11.3lf seconds with %4.1lf iterations on average.", ompTimingData[COMPUTECG2INDEX], avg); - fprintf(logfile,"\n ->QEQ CalcQ: %11.3lf seconds\n", ompTimingData[COMPUTECALCQINDEX]); - } -#endif -} - -/* ---------------------------------------------------------------------- */ - -void PairReaxCOMP::compute(int eflag, int vflag) -{ - double evdwl,ecoul; - double t_start, t_end; - - // communicate num_bonds once every reneighboring - // 2 num arrays stored by fix, grab ptr to them - - if (neighbor->ago == 0) comm->forward_comm_fix(fix_reax); - int *num_bonds = fix_reax->num_bonds; - int *num_hbonds = fix_reax->num_hbonds; - - evdwl = ecoul = 0.0; - ev_init(eflag,vflag); - - if (vflag_global) control->virial = 1; - else control->virial = 0; - - if (vflag_atom) - error->all(FLERR,"Pair style reax/c/omp does not support " - "computing per-atom stress"); - - system->n = atom->nlocal; // my atoms - system->N = atom->nlocal + atom->nghost; // mine + ghosts - system->bigN = static_cast (atom->natoms); // all atoms in the system - - system->big_box.V = 0; - system->big_box.box_norms[0] = 0; - system->big_box.box_norms[1] = 0; - system->big_box.box_norms[2] = 0; - if (comm->me == 0 ) t_start = MPI_Wtime(); - // setup data structures - - setup(); - - Reset( system, control, data, workspace, &lists ); - - // Why not update workspace like in MPI-only code? - // Using the MPI-only way messes up the hb energy - //workspace->realloc.num_far = write_reax_lists(); - write_reax_lists(); - - // timing for filling in the reax lists - if (comm->me == 0) { - t_end = MPI_Wtime(); - data->timing.nbrs = t_end - t_start; - } - - // forces - -#ifdef OMP_TIMING - double startTimeBase,endTimeBase; - startTimeBase = MPI_Wtime(); -#endif - - Compute_ForcesOMP(system,control,data,workspace,&lists,out_control,mpi_data); - read_reax_forces(vflag); - -#ifdef OMP_TIMING - endTimeBase = MPI_Wtime(); - ompTimingData[COMPUTEINDEX] += (endTimeBase-startTimeBase); -#endif - -#if defined(_OPENMP) -#pragma omp parallel for schedule(static) -#endif - for (int k = 0; k < system->N; ++k) { - num_bonds[k] = system->my_atoms[k].num_bonds; - num_hbonds[k] = system->my_atoms[k].num_hbonds; - } - - // energies and pressure - - if (eflag_global) { - evdwl += data->my_en.e_bond; - evdwl += data->my_en.e_ov; - evdwl += data->my_en.e_un; - evdwl += data->my_en.e_lp; - evdwl += data->my_en.e_ang; - evdwl += data->my_en.e_pen; - evdwl += data->my_en.e_coa; - evdwl += data->my_en.e_hb; - evdwl += data->my_en.e_tor; - evdwl += data->my_en.e_con; - evdwl += data->my_en.e_vdW; - - ecoul += data->my_en.e_ele; - ecoul += data->my_en.e_pol; - - // Store the different parts of the energy - // in a list for output by compute pair command - - pvector[0] = data->my_en.e_bond; - pvector[1] = data->my_en.e_ov + data->my_en.e_un; - pvector[2] = data->my_en.e_lp; - pvector[3] = 0.0; - pvector[4] = data->my_en.e_ang; - pvector[5] = data->my_en.e_pen; - pvector[6] = data->my_en.e_coa; - pvector[7] = data->my_en.e_hb; - pvector[8] = data->my_en.e_tor; - pvector[9] = data->my_en.e_con; - pvector[10] = data->my_en.e_vdW; - pvector[11] = data->my_en.e_ele; - pvector[12] = 0.0; - pvector[13] = data->my_en.e_pol; - } - - if (vflag_fdotr) virial_fdotr_compute(); - - // Set internal timestep counter to that of LAMMPS - - data->step = update->ntimestep; - - Output_Results( system, control, data, &lists, out_control, mpi_data ); - - // populate tmpid and tmpbo arrays for fix reax/c/species - - if (fixspecies_flag) { - if (system->N > nmax) { - memory->destroy(tmpid); - memory->destroy(tmpbo); - nmax = system->N; - memory->create(tmpid,nmax,MAXSPECBOND,"pair:tmpid"); - memory->create(tmpbo,nmax,MAXSPECBOND,"pair:tmpbo"); - } - -#if defined(_OPENMP) -#pragma omp parallel for collapse(2) schedule(static) default(shared) -#endif - for (int i = 0; i < system->N; i++) - for (int j = 0; j < MAXSPECBOND; j++) { - tmpbo[i][j] = 0.0; - tmpid[i][j] = 0; - } - - FindBond(); - } -} - -/* ---------------------------------------------------------------------- */ - -void PairReaxCOMP::init_style( ) -{ - if (!atom->q_flag) - error->all(FLERR,"Pair reax/c/omp requires atom attribute q"); - - // firstwarn = 1; - - bool have_qeq = ((modify->find_fix_by_style("^qeq/reax") != -1) - || (modify->find_fix_by_style("^qeq/shielded") != -1)); - if (!have_qeq && qeqflag == 1) - error->all(FLERR,"Pair reax/c requires use of fix qeq/reax or qeq/shielded"); - - system->n = atom->nlocal; // my atoms - system->N = atom->nlocal + atom->nghost; // mine + ghosts - system->bigN = static_cast (atom->natoms); // all atoms in the system - system->wsize = comm->nprocs; - - system->big_box.V = 0; - system->big_box.box_norms[0] = 0; - system->big_box.box_norms[1] = 0; - system->big_box.box_norms[2] = 0; - - if (atom->tag_enable == 0) - error->all(FLERR,"Pair style reax/c/omp requires atom IDs"); - if (force->newton_pair == 0) - error->all(FLERR,"Pair style reax/c/omp requires newton pair on"); - - if ((atom->map_tag_max > 99999999) && (comm->me == 0)) - error->warning(FLERR,"Some Atom-IDs are too large. Pair style reax/c/omp " - "native output files may get misformatted or corrupted"); - - // because system->bigN is an int, we cannot have more atoms than MAXSMALLINT - - if (atom->natoms > MAXSMALLINT) - error->all(FLERR,"Too many atoms for pair style reax/c/omp"); - - // need a half neighbor list w/ Newton off and ghost neighbors - // built whenever re-neighboring occurs - - int irequest = neighbor->request(this,instance_me); - neighbor->requests[irequest]->newton = 2; - neighbor->requests[irequest]->ghost = 1; - - cutmax = MAX3(control->nonb_cut, control->hbond_cut, control->bond_cut); - if ((cutmax < 2.0*control->bond_cut) && (comm->me == 0)) - error->warning(FLERR,"Total cutoff < 2*bond cutoff. May need to use an " - "increased neighbor list skin."); - - for (int i = 0; i < LIST_N; ++i) - lists[i].allocated = 0; - - if (fix_reax == nullptr) { - char **fixarg = new char*[3]; - fixarg[0] = (char *) fix_id; - fixarg[1] = (char *) "all"; - fixarg[2] = (char *) "REAXC"; - modify->add_fix(3,fixarg); - delete [] fixarg; - fix_reax = (FixReaxC *) modify->fix[modify->nfix-1]; - } - -#if defined(_OPENMP) - control->nthreads = omp_get_max_threads(); -#else - control->nthreads = 1; -#endif -} - -/* ---------------------------------------------------------------------- */ - -void PairReaxCOMP::setup( ) -{ - int oldN; - int mincap = system->mincap; - double safezone = system->safezone; - - system->n = atom->nlocal; // my atoms - system->N = atom->nlocal + atom->nghost; // mine + ghosts - oldN = system->N; - system->bigN = static_cast (atom->natoms); // all atoms in the system - - if (system->N > nmax) { - memory->destroy(num_nbrs_offset); - // Don't update nmax here. It is updated at end of compute(). - memory->create(num_nbrs_offset, system->N, "pair:num_nbrs_offset"); - } - - if (setup_flag == 0) { - - setup_flag = 1; - - int *num_bonds = fix_reax->num_bonds; - int *num_hbonds = fix_reax->num_hbonds; - - control->vlist_cut = neighbor->cutneighmax; - - // determine the local and total capacity - - system->local_cap = MAX( (int)(system->n * safezone), mincap ); - system->total_cap = MAX( (int)(system->N * safezone), mincap ); - - // initialize my data structures - - PreAllocate_Space( system, control, workspace ); - write_reax_atoms(); - - int num_nbrs = estimate_reax_lists(); - if (!Make_List(system->total_cap, num_nbrs, TYP_FAR_NEIGHBOR, - lists+FAR_NBRS)) - error->all(FLERR,"Pair reax/c problem in far neighbor list"); - - write_reax_lists(); - - InitializeOMP( system, control, data, workspace, &lists, out_control, - mpi_data, world ); - - for (int k = 0; k < system->N; ++k) { - num_bonds[k] = system->my_atoms[k].num_bonds; - num_hbonds[k] = system->my_atoms[k].num_hbonds; - } - - } else { - - // fill in reax datastructures - - write_reax_atoms(); - - // reset the bond list info for new atoms - - for (int k = oldN; k < system->N; ++k) - Set_End_Index( k, Start_Index( k, lists+BONDS ), lists+BONDS ); - - // estimate far neighbor list size - // Not present in MPI-only version - workspace->realloc.num_far = estimate_reax_lists(); - - // check if I need to shrink/extend my data-structs - - ReAllocate( system, control, data, workspace, &lists ); - } -} - -/* ---------------------------------------------------------------------- */ - -void PairReaxCOMP::write_reax_atoms() -{ - int *num_bonds = fix_reax->num_bonds; - int *num_hbonds = fix_reax->num_hbonds; - - if (system->N > system->total_cap) - error->all(FLERR,"Too many ghost atoms"); - -#if defined(_OPENMP) -#pragma omp parallel for schedule(static) default(shared) -#endif - for (int i = 0; i < system->N; ++i) { - system->my_atoms[i].orig_id = atom->tag[i]; - system->my_atoms[i].type = map[atom->type[i]]; - system->my_atoms[i].x[0] = atom->x[i][0]; - system->my_atoms[i].x[1] = atom->x[i][1]; - system->my_atoms[i].x[2] = atom->x[i][2]; - system->my_atoms[i].q = atom->q[i]; - system->my_atoms[i].num_bonds = num_bonds[i]; - system->my_atoms[i].num_hbonds = num_hbonds[i]; - } -} - -/* ---------------------------------------------------------------------- */ - -int PairReaxCOMP::estimate_reax_lists() -{ - int i; - int *ilist = list->ilist; - int *numneigh = list->numneigh; - int numall = list->inum + list->gnum; - int mincap = system->mincap; - - // for good performance in the OpenMP implementation, each thread needs - // to know where to place the neighbors of the atoms it is responsible for. - // The sumscan values for the list->numneigh will be used to determine the - // neighbor offset of each atom. Note that this may cause some significant - // memory overhead if delayed neighboring is used - so it may be desirable - // to work on this part to reduce the memory footprint of the far_nbrs list. - - int num_nbrs = 0; - - for (int itr_i = 0; itr_i < numall; ++itr_i) { - i = ilist[itr_i]; - num_nbrs += numneigh[i]; - } - - int new_estimate = MAX(num_nbrs, mincap*REAX_MIN_NBRS); - - return new_estimate; -} - -/* ---------------------------------------------------------------------- */ - -int PairReaxCOMP::write_reax_lists() -{ -#ifdef OMP_TIMING - double startTimeBase, endTimeBase; - startTimeBase = MPI_Wtime(); -#endif - - int itr_i, itr_j, i, j, num_mynbrs; - int *jlist; - double d_sqr, dist, cutoff_sqr; - rvec dvec; - - double **x = atom->x; - int *ilist = list->ilist; - int *numneigh = list->numneigh; - int **firstneigh = list->firstneigh; - reax_list *far_nbrs = lists + FAR_NBRS; - far_neighbor_data *far_list = far_nbrs->select.far_nbr_list; - - int num_nbrs = 0; - int inum = list->inum; - int gnum = list->gnum; - int numall = inum + gnum; - - // sumscan of the number of neighbors per atom to determine the offsets - // most likely, we are overallocating. desirable to work on this part - // to reduce the memory footprint of the far_nbrs list. - - num_nbrs = 0; - - for (itr_i = 0; itr_i < numall; ++itr_i) { - i = ilist[itr_i]; - num_nbrs_offset[i] = num_nbrs; - num_nbrs += numneigh[i]; - } - -#if defined(_OPENMP) -#pragma omp parallel for schedule(dynamic,50) default(shared) \ - private(itr_i, itr_j, i, j, jlist, cutoff_sqr, num_mynbrs, d_sqr, dvec, dist) -#endif - for (itr_i = 0; itr_i < numall; ++itr_i) { - i = ilist[itr_i]; - jlist = firstneigh[i]; - Set_Start_Index( i, num_nbrs_offset[i], far_nbrs ); - - if (i < inum) - cutoff_sqr = control->nonb_cut*control->nonb_cut; - else - cutoff_sqr = control->bond_cut*control->bond_cut; - - num_mynbrs = 0; - - for (itr_j = 0; itr_j < numneigh[i]; ++itr_j) { - j = jlist[itr_j]; - j &= NEIGHMASK; - get_distance( x[j], x[i], &d_sqr, &dvec ); - - if (d_sqr <= cutoff_sqr) { - dist = sqrt( d_sqr ); - set_far_nbr( &far_list[num_nbrs_offset[i] + num_mynbrs], j, dist, dvec ); - ++num_mynbrs; - } - } - Set_End_Index( i, num_nbrs_offset[i] + num_mynbrs, far_nbrs ); - } - -#ifdef OMP_TIMING - endTimeBase = MPI_Wtime(); - ompTimingData[COMPUTEWLINDEX] += (endTimeBase-startTimeBase); -#endif - - return num_nbrs; -} - -/* ---------------------------------------------------------------------- */ - -void PairReaxCOMP::read_reax_forces(int /* vflag */) -{ -#if defined(_OPENMP) -#pragma omp parallel for schedule(static) default(shared) -#endif - for (int i = 0; i < system->N; ++i) { - system->my_atoms[i].f[0] = workspace->f[i][0]; - system->my_atoms[i].f[1] = workspace->f[i][1]; - system->my_atoms[i].f[2] = workspace->f[i][2]; - - atom->f[i][0] = -workspace->f[i][0]; - atom->f[i][1] = -workspace->f[i][1]; - atom->f[i][2] = -workspace->f[i][2]; - } -} - -/* ---------------------------------------------------------------------- */ - -void PairReaxCOMP::FindBond() -{ - const double bo_cut = 0.10; - -#if defined(_OPENMP) -#pragma omp parallel for schedule(static) default(shared) -#endif - for (int i = 0; i < system->n; i++) { - int j, pj, nj; - double bo_tmp; - bond_data *bo_ij; - - nj = 0; - for (pj = Start_Index(i, lists); pj < End_Index(i, lists); ++pj) { - bo_ij = &( lists->select.bond_list[pj] ); - j = bo_ij->nbr; - if (j < i) continue; - - bo_tmp = bo_ij->bo_data.BO; - - if (bo_tmp >= bo_cut) { - tmpid[i][nj] = j; - tmpbo[i][nj] = bo_tmp; - nj ++; - if (nj > MAXSPECBOND) error->all(FLERR,"Increase MAXSPECBOND in fix_reaxc_species.h"); - } - } - } -} diff --git a/src/OPENMP/pair_reaxff_omp.cpp b/src/OPENMP/pair_reaxff_omp.cpp new file mode 100644 index 0000000000..69d68e67e8 --- /dev/null +++ b/src/OPENMP/pair_reaxff_omp.cpp @@ -0,0 +1,535 @@ +// clang-format off +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing author: + Hasan Metin Aktulga, Michigan State University, hma@cse.msu.edu + + Per-atom energy/virial added by Ray Shan (Materials Design, Inc.) + Fix reaxff/bonds and fix reaxff/species for pair_style reaxff added + by Ray Shan (Materials Design) + + OpenMP based threading support for pair_style reaxff/omp added + by Hasan Metin Aktulga (MSU), Chris Knight (ALCF), Paul Coffman (ALCF), + Kurt O'Hearn (MSU), Ray Shan (Materials Design), Wei Jiang (ALCF) + + Integration of the pair_style reaxff/omp into the OPENMP package + by Axel Kohlmeyer (Temple U.) + + Please cite the related publication: + H. M. Aktulga, C. Knight, P. Coffman, K. A. O'Hearn, T. R. Shan, + W. Jiang, "Optimizing the performance of reactive molecular dynamics + simulations for multi-core architectures", International Journal of + High Performance Computing Applications, to appear. + ------------------------------------------------------------------------- */ + +#include "pair_reaxff_omp.h" + +#include "atom.h" +#include "citeme.h" +#include "comm.h" +#include "error.h" +#include "fix_reaxff.h" +#include "force.h" +#include "memory.h" +#include "modify.h" +#include "neigh_list.h" +#include "neigh_request.h" +#include "neighbor.h" +#include "update.h" + +#include + +#include "reaxff_api.h" +#include "reaxff_omp.h" + +#if defined(_OPENMP) +#include +#endif + +#include "omp_compat.h" +#include "suffix.h" +using namespace LAMMPS_NS; +using namespace ReaxFF; + +static const char cite_pair_reaxff_omp[] = + "pair reaxff/omp and fix qeq/reaxff/omp command:\n\n" + "@Article{Aktulga17,\n" + " author = {H. M. Aktulga, C. Knight, P. Coffman, K. A. OHearn, T. R. Shan, W. Jiang},\n" + " title = {Optimizing the performance of reactive molecular dynamics simulations for multi-core architectures},\n" + " journal = {International Journal of High Performance Computing Applications},\n" + " year = to appear\n" + "}\n\n"; + +/* ---------------------------------------------------------------------- */ + +PairReaxFFOMP::PairReaxFFOMP(LAMMPS *lmp) : PairReaxFF(lmp), ThrOMP(lmp, THR_PAIR) +{ + if (lmp->citeme) lmp->citeme->add(cite_pair_reaxff_omp); + + suffix_flag |= Suffix::OMP; + api->system->pair_ptr = this; + api->system->omp_active = 1; + + num_nbrs_offset = nullptr; +} + +/* ---------------------------------------------------------------------- */ + +PairReaxFFOMP::~PairReaxFFOMP() +{ + if (setup_flag) { + reax_list * bonds = api->lists+BONDS; + for (int i=0; inum_intrs; ++i) + sfree(error, bonds->select.bond_list[i].bo_data.CdboReduction, "CdboReduction"); + } + memory->destroy(num_nbrs_offset); +} + +/* ---------------------------------------------------------------------- */ + +void PairReaxFFOMP::init_style() +{ + if (!atom->q_flag) + error->all(FLERR,"Pair style reaxff/omp requires atom attribute q"); + + bool have_qeq = ((modify->find_fix_by_style("^qeq/reax") != -1) + || (modify->find_fix_by_style("^qeq/shielded") != -1)); + if (!have_qeq && qeqflag == 1) + error->all(FLERR,"Pair reaxff/omp requires use of fix qeq/reaxff or qeq/shielded"); + + api->system->n = atom->nlocal; // my atoms + api->system->N = atom->nlocal + atom->nghost; // mine + ghosts + api->system->bigN = static_cast (atom->natoms); // all atoms in the system + api->system->wsize = comm->nprocs; + + if (atom->tag_enable == 0) + error->all(FLERR,"Pair style reaxff/omp requires atom IDs"); + if (force->newton_pair == 0) + error->all(FLERR,"Pair style reaxff/omp requires newton pair on"); + + // because system->bigN is an int, we cannot have more atoms than MAXSMALLINT + + if (atom->natoms > MAXSMALLINT) + error->all(FLERR,"Too many atoms for pair style reaxff/omp"); + + // need a half neighbor list w/ Newton off and ghost neighbors + // built whenever re-neighboring occurs + + int irequest = neighbor->request(this,instance_me); + neighbor->requests[irequest]->newton = 2; + neighbor->requests[irequest]->ghost = 1; + + cutmax = MAX3(api->control->nonb_cut, api->control->hbond_cut, api->control->bond_cut); + if ((cutmax < 2.0*api->control->bond_cut) && (comm->me == 0)) + error->warning(FLERR,"Total cutoff < 2*bond cutoff. May need to use an " + "increased neighbor list skin."); + + if (fix_reaxff == nullptr) { + modify->add_fix(fmt::format("{} all REAXFF",fix_id)); + fix_reaxff = (FixReaxFF *) modify->fix[modify->nfix-1]; + } + + api->control->nthreads = comm->nthreads; +} + +/* ---------------------------------------------------------------------- */ + +void PairReaxFFOMP::setup() +{ + int oldN; + int mincap = api->system->mincap; + double safezone = api->system->safezone; + + api->system->n = atom->nlocal; // my atoms + api->system->N = atom->nlocal + atom->nghost; // mine + ghosts + oldN = api->system->N; + api->system->bigN = static_cast (atom->natoms); // all atoms in the system + + if (api->system->N > nmax) { + memory->destroy(num_nbrs_offset); + // Don't update nmax here. It is updated at end of compute(). + memory->create(num_nbrs_offset, api->system->N, "pair:num_nbrs_offset"); + } + + if (setup_flag == 0) { + + setup_flag = 1; + + int *num_bonds = fix_reaxff->num_bonds; + int *num_hbonds = fix_reaxff->num_hbonds; + + // determine the local and total capacity + + api->system->local_cap = MAX((int)(api->system->n * safezone), mincap); + api->system->total_cap = MAX((int)(api->system->N * safezone), mincap); + + // initialize my data structures + + PreAllocate_Space(api->system, api->workspace); + write_reax_atoms(); + + api->system->wsize = comm->nprocs; + + int num_nbrs = estimate_reax_lists(); + if (num_nbrs < 0) + error->all(FLERR,"Too many neighbors for pair style reaxff"); + + Make_List(api->system->total_cap,num_nbrs,TYP_FAR_NEIGHBOR,api->lists+FAR_NBRS); + (api->lists+FAR_NBRS)->error_ptr=error; + + write_reax_lists(); + + InitializeOMP(api->system,api->control,api->data,api->workspace,&api->lists,world); + for (int k = 0; k < api->system->N; ++k) { + num_bonds[k] = api->system->my_atoms[k].num_bonds; + num_hbonds[k] = api->system->my_atoms[k].num_hbonds; + } + + } else { + + // fill in reax datastructures + + write_reax_atoms(); + + // reset the bond list info for new atoms + + for (int k = oldN; k < api->system->N; ++k) + Set_End_Index(k, Start_Index(k, api->lists+BONDS), api->lists+BONDS); + + // estimate far neighbor list size + // Not present in MPI-only version + api->workspace->realloc.num_far = estimate_reax_lists(); + + // check if I need to shrink/extend my data-structs + + ReAllocate(api->system, api->control, api->data, api->workspace, &api->lists); + } +} + +/* ---------------------------------------------------------------------- */ + +void PairReaxFFOMP::compute(int eflag, int vflag) +{ + double evdwl,ecoul; + + // communicate num_bonds once every reneighboring + // 2 num arrays stored by fix, grab ptr to them + + if (neighbor->ago == 0) comm->forward_comm_fix(fix_reaxff); + int *num_bonds = fix_reaxff->num_bonds; + int *num_hbonds = fix_reaxff->num_hbonds; + + evdwl = ecoul = 0.0; + ev_init(eflag,vflag); + + api->system->n = atom->nlocal; // my atoms + api->system->N = atom->nlocal + atom->nghost; // mine + ghosts + api->system->bigN = static_cast (atom->natoms); // all atoms in the system + const int nall = api->system->N; + +#if defined(_OPENMP) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag) +#endif + { +#if defined(_OPENMP) + int tid = omp_get_thread_num(); +#else + int tid = 0; +#endif + ThrData *thr = fix->get_thr(tid); + thr->timer(Timer::START); + ev_setup_thr(eflag, vflag, api->system->N, eatom, vatom, nullptr, thr); + } + // setup data structures + + setup(); + + Reset(api->system, api->control, api->data, api->workspace, &api->lists); + + // Why not update workspace like in MPI-only code? + // Using the MPI-only way messes up the hb energy + //workspace->realloc.num_far = write_reax_lists(); + write_reax_lists(); + + // forces + + Compute_ForcesOMP(api->system,api->control,api->data,api->workspace,&api->lists); + read_reax_forces(vflag); + + const int nthreads = comm->nthreads; +#if defined(_OPENMP) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(vflag) +#endif + { +#if defined(_OPENMP) + int tid = omp_get_thread_num(); +#else + int tid = 0; +#endif + ThrData *thr = fix->get_thr(tid); + thr->timer(Timer::PAIR); + + // the pair style reduces energy and forces directly. so only reduce virial/ + // per-atom virial and per-atom centroid virial are the same for two-body + // many-body pair styles not yet implemented + if (vflag & (VIRIAL_ATOM | VIRIAL_CENTROID)) { + data_reduce_thr(&(vatom[0][0]), nall , nthreads, 6, tid); + } + } + +#if defined(_OPENMP) +#pragma omp parallel for schedule(static) +#endif + for (int k = 0; k < api->system->N; ++k) { + num_bonds[k] = api->system->my_atoms[k].num_bonds; + num_hbonds[k] = api->system->my_atoms[k].num_hbonds; + } + + // energies and pressure + + if (eflag_global) { + evdwl += api->data->my_en.e_bond; + evdwl += api->data->my_en.e_ov; + evdwl += api->data->my_en.e_un; + evdwl += api->data->my_en.e_lp; + evdwl += api->data->my_en.e_ang; + evdwl += api->data->my_en.e_pen; + evdwl += api->data->my_en.e_coa; + evdwl += api->data->my_en.e_hb; + evdwl += api->data->my_en.e_tor; + evdwl += api->data->my_en.e_con; + evdwl += api->data->my_en.e_vdW; + + ecoul += api->data->my_en.e_ele; + ecoul += api->data->my_en.e_pol; + + // Store the different parts of the energy + // in a list for output by compute pair command + + pvector[0] = api->data->my_en.e_bond; + pvector[1] = api->data->my_en.e_ov + api->data->my_en.e_un; + pvector[2] = api->data->my_en.e_lp; + pvector[3] = 0.0; + pvector[4] = api->data->my_en.e_ang; + pvector[5] = api->data->my_en.e_pen; + pvector[6] = api->data->my_en.e_coa; + pvector[7] = api->data->my_en.e_hb; + pvector[8] = api->data->my_en.e_tor; + pvector[9] = api->data->my_en.e_con; + pvector[10] = api->data->my_en.e_vdW; + pvector[11] = api->data->my_en.e_ele; + pvector[12] = 0.0; + pvector[13] = api->data->my_en.e_pol; + } + + if (vflag_fdotr) virial_fdotr_compute(); + + // Set internal timestep counter to that of LAMMPS + + api->data->step = update->ntimestep; + + // populate tmpid and tmpbo arrays for fix reaxff/species + + if (fixspecies_flag) { + if (api->system->N > nmax) { + memory->destroy(tmpid); + memory->destroy(tmpbo); + nmax = api->system->N; + memory->create(tmpid,nmax,MAXSPECBOND,"pair:tmpid"); + memory->create(tmpbo,nmax,MAXSPECBOND,"pair:tmpbo"); + } + +#if defined(_OPENMP) +#pragma omp parallel for collapse(2) schedule(static) default(shared) +#endif + for (int i = 0; i < api->system->N; i++) + for (int j = 0; j < MAXSPECBOND; j++) { + tmpbo[i][j] = 0.0; + tmpid[i][j] = 0; + } + + FindBond(); + } +} + +/* ---------------------------------------------------------------------- */ + +void PairReaxFFOMP::write_reax_atoms() +{ + int *num_bonds = fix_reaxff->num_bonds; + int *num_hbonds = fix_reaxff->num_hbonds; + + if (api->system->N > api->system->total_cap) + error->all(FLERR,"Too many ghost atoms"); + +#if defined(_OPENMP) +#pragma omp parallel for schedule(static) default(shared) +#endif + for (int i = 0; i < api->system->N; ++i) { + api->system->my_atoms[i].orig_id = atom->tag[i]; + api->system->my_atoms[i].type = map[atom->type[i]]; + api->system->my_atoms[i].x[0] = atom->x[i][0]; + api->system->my_atoms[i].x[1] = atom->x[i][1]; + api->system->my_atoms[i].x[2] = atom->x[i][2]; + api->system->my_atoms[i].q = atom->q[i]; + api->system->my_atoms[i].num_bonds = num_bonds[i]; + api->system->my_atoms[i].num_hbonds = num_hbonds[i]; + } +} + +/* ---------------------------------------------------------------------- */ + +int PairReaxFFOMP::estimate_reax_lists() +{ + int i; + int *ilist = list->ilist; + int *numneigh = list->numneigh; + int numall = list->inum + list->gnum; + int mincap = api->system->mincap; + + // for good performance in the OpenMP implementation, each thread needs + // to know where to place the neighbors of the atoms it is responsible for. + // The sumscan values for the list->numneigh will be used to determine the + // neighbor offset of each atom. Note that this may cause some significant + // memory overhead if delayed neighboring is used - so it may be desirable + // to work on this part to reduce the memory footprint of the far_nbrs list. + + int num_nbrs = 0; + + for (int itr_i = 0; itr_i < numall; ++itr_i) { + i = ilist[itr_i]; + num_nbrs += numneigh[i]; + } + + int new_estimate = MAX(num_nbrs, mincap*REAX_MIN_NBRS); + + return new_estimate; +} + +/* ---------------------------------------------------------------------- */ + +int PairReaxFFOMP::write_reax_lists() +{ + int itr_i, itr_j, i, j, num_mynbrs; + int *jlist; + double d_sqr, dist, cutoff_sqr; + rvec dvec; + + double **x = atom->x; + int *ilist = list->ilist; + int *numneigh = list->numneigh; + int **firstneigh = list->firstneigh; + reax_list *far_nbrs = api->lists + FAR_NBRS; + far_neighbor_data *far_list = far_nbrs->select.far_nbr_list; + + int num_nbrs = 0; + int inum = list->inum; + int gnum = list->gnum; + int numall = inum + gnum; + + // sumscan of the number of neighbors per atom to determine the offsets + // most likely, we are overallocating. desirable to work on this part + // to reduce the memory footprint of the far_nbrs list. + + num_nbrs = 0; + + for (itr_i = 0; itr_i < numall; ++itr_i) { + i = ilist[itr_i]; + num_nbrs_offset[i] = num_nbrs; + num_nbrs += numneigh[i]; + } + +#if defined(_OPENMP) +#pragma omp parallel for schedule(dynamic,50) default(shared) \ + private(itr_i, itr_j, i, j, jlist, cutoff_sqr, num_mynbrs, d_sqr, dvec, dist) +#endif + for (itr_i = 0; itr_i < numall; ++itr_i) { + i = ilist[itr_i]; + jlist = firstneigh[i]; + Set_Start_Index(i, num_nbrs_offset[i], far_nbrs); + + if (i < inum) + cutoff_sqr = SQR(api->control->nonb_cut); + else + cutoff_sqr = SQR(api->control->bond_cut); + + num_mynbrs = 0; + + for (itr_j = 0; itr_j < numneigh[i]; ++itr_j) { + j = jlist[itr_j]; + j &= NEIGHMASK; + get_distance(x[j], x[i], &d_sqr, &dvec); + + if (d_sqr <= cutoff_sqr) { + dist = sqrt(d_sqr); + set_far_nbr(&far_list[num_nbrs_offset[i] + num_mynbrs], j, dist, dvec); + ++num_mynbrs; + } + } + Set_End_Index(i, num_nbrs_offset[i] + num_mynbrs, far_nbrs); + } + + return num_nbrs; +} + +/* ---------------------------------------------------------------------- */ + +void PairReaxFFOMP::read_reax_forces(int /* vflag */) +{ +#if defined(_OPENMP) +#pragma omp parallel for schedule(static) default(shared) +#endif + for (int i = 0; i < api->system->N; ++i) { + api->system->my_atoms[i].f[0] = api->workspace->f[i][0]; + api->system->my_atoms[i].f[1] = api->workspace->f[i][1]; + api->system->my_atoms[i].f[2] = api->workspace->f[i][2]; + + atom->f[i][0] = -api->workspace->f[i][0]; + atom->f[i][1] = -api->workspace->f[i][1]; + atom->f[i][2] = -api->workspace->f[i][2]; + } +} + +/* ---------------------------------------------------------------------- */ + +void PairReaxFFOMP::FindBond() +{ + const double bo_cut = 0.10; + +#if defined(_OPENMP) +#pragma omp parallel for schedule(static) default(shared) +#endif + for (int i = 0; i < api->system->n; i++) { + int j, pj, nj; + double bo_tmp; + bond_data *bo_ij; + + nj = 0; + for (pj = Start_Index(i, api->lists); pj < End_Index(i, api->lists); ++pj) { + bo_ij = &(api->lists->select.bond_list[pj]); + j = bo_ij->nbr; + if (j < i) continue; + + bo_tmp = bo_ij->bo_data.BO; + + if (bo_tmp >= bo_cut) { + tmpid[i][nj] = j; + tmpbo[i][nj] = bo_tmp; + nj ++; + if (nj > MAXSPECBOND) error->all(FLERR,"Increase MAXSPECBOND in fix_reaxff_species.h"); + } + } + } +} diff --git a/src/OPENMP/pair_reaxc_omp.h b/src/OPENMP/pair_reaxff_omp.h similarity index 62% rename from src/OPENMP/pair_reaxc_omp.h rename to src/OPENMP/pair_reaxff_omp.h index 895dc646af..cced5861be 100644 --- a/src/OPENMP/pair_reaxc_omp.h +++ b/src/OPENMP/pair_reaxff_omp.h @@ -13,22 +13,23 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(reax/c/omp,PairReaxCOMP); +PairStyle(reaxff/omp,PairReaxFFOMP); +PairStyle(reax/c/omp,PairReaxFFOMP); // clang-format on #else -#ifndef LMP_PAIR_REAXC_OMP_H -#define LMP_PAIR_REAXC_OMP_H +#ifndef LMP_PAIR_REAXFF_OMP_H +#define LMP_PAIR_REAXFF_OMP_H -#include "pair_reaxc.h" +#include "pair_reaxff.h" #include "thr_omp.h" namespace LAMMPS_NS { -class PairReaxCOMP : public PairReaxC, public ThrOMP { +class PairReaxFFOMP : public PairReaxFF, public ThrOMP { public: - PairReaxCOMP(class LAMMPS *); - ~PairReaxCOMP(); + PairReaxFFOMP(class LAMMPS *); + ~PairReaxFFOMP(); virtual void compute(int, int); virtual void init_style(); @@ -47,33 +48,55 @@ class PairReaxCOMP : public PairReaxC, public ThrOMP { reduce_thr(styleparm, eflagparm, vflagparm, thrparm); } - inline void ev_tally_thr_proxy(Pair *const pairparm, const int iparm, const int jparm, + inline void ev_tally_thr_proxy(const int iparm, const int jparm, const int nlocalparm, const int newton_pairparm, const double evdwlparm, const double ecoulparm, const double fpairparm, const double delxparm, const double delyparm, const double delzparm, ThrData *const thrparm) { - ev_tally_thr(pairparm, iparm, jparm, nlocalparm, newton_pairparm, evdwlparm, ecoulparm, + ev_tally_thr(this, iparm, jparm, nlocalparm, newton_pairparm, evdwlparm, ecoulparm, fpairparm, delxparm, delyparm, delzparm, thrparm); } - inline void ev_tally_xyz_thr_proxy(Pair *const pairparm, const int iparm, const int jparm, + inline void ev_tally_xyz_thr_proxy(const int iparm, const int jparm, const int nlocalparm, const int newton_pairparm, const double evdwlparm, const double ecoulparm, const double fxparm, const double fyparm, const double fzparm, const double delxparm, const double delyparm, const double delzparm, ThrData *const thrparm) { - ev_tally_xyz_thr(pairparm, iparm, jparm, nlocalparm, newton_pairparm, evdwlparm, ecoulparm, + ev_tally_xyz_thr(this, iparm, jparm, nlocalparm, newton_pairparm, evdwlparm, ecoulparm, fxparm, fyparm, fzparm, delxparm, delyparm, delzparm, thrparm); } - inline void ev_tally3_thr_proxy(Pair *const pairparm, int i, int j, int k, double evdwl, + inline void ev_tally3_thr_proxy(int i, int j, int k, double evdwl, double ecoul, double *fj, double *fk, double *drji, double *drki, ThrData *const thrparm) { - ev_tally3_thr(pairparm, i, j, k, evdwl, ecoul, fj, fk, drji, drki, thrparm); + ev_tally3_thr(this, i, j, k, evdwl, ecoul, fj, fk, drji, drki, thrparm); + } + + inline void v_tally2_newton_thr_proxy(const int i, const double *const fi, + const double *const deli, ThrData *const thrparm) + { + v_tally2_newton_thr(this, i, fi, deli, thrparm); + } + + inline void v_tally3_thr_proxy(const int i, const int j, const int k, const double *const fi, + const double *const fk, const double *const drij, + const double *const drkj, ThrData *const thrparm) + { + v_tally3_thr(this, i, j, k, fi, fk, drij, drkj, thrparm); + } + + inline void v_tally4_thr_proxy(const int i, const int j, const int k, const int l, + const double *const fi, const double *const fj, + const double *const fk, const double *const dril, + const double *const drjl, const double *const drkl, + ThrData *const thrparm) + { + v_tally4_thr(this, i, j, k, l, fi, fj, fk, dril, drjl, drkl, thrparm); } protected: @@ -98,7 +121,7 @@ class PairReaxCOMP : public PairReaxC, public ThrOMP { E: Too many ghost atoms Number of ghost atoms has increased too much during simulation and has exceeded -the size of reax/c arrays. Increase safe_zone and min_cap in pair_style reax/c +the size of reaxff arrays. Increase safe_zone and min_cap in pair_style reaxff command */ diff --git a/src/OPENMP/reaxc_bond_orders_omp.cpp b/src/OPENMP/reaxc_bond_orders_omp.cpp deleted file mode 100644 index ec94baced5..0000000000 --- a/src/OPENMP/reaxc_bond_orders_omp.cpp +++ /dev/null @@ -1,735 +0,0 @@ -// clang-format off -/*---------------------------------------------------------------------- - PuReMD - Purdue ReaxFF Molecular Dynamics Program - Website: https://www.cs.purdue.edu/puremd - - Copyright (2010) Purdue University - - Contributing authors: - H. M. Aktulga, J. Fogarty, S. Pandit, A. Grama - Corresponding author: - Hasan Metin Aktulga, Michigan State University, hma@cse.msu.edu - - Please cite the related publication: - H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama, - "Parallel Reactive Molecular Dynamics: Numerical Methods and - Algorithmic Techniques", Parallel Computing, 38 (4-5), 245-259 - - This program is free software; you can redistribute it and/or - modify it under the terms of the GNU General Public License as - published by the Free Software Foundation; either version 2 of - the License, or (at your option) any later version. - - This program is distributed in the hope that it will be useful, - but WITHOUT ANY WARRANTY; without even the implied warranty of - MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. - See the GNU General Public License for more details: - . - ----------------------------------------------------------------------*/ - -#include "reaxc_bond_orders_omp.h" -#include "reaxc_bond_orders.h" - -#include "fix_omp.h" -#include "reaxc_defs.h" -#include "pair_reaxc_omp.h" -#include "reaxc_types.h" -#include "reaxc_list.h" -#include "reaxc_vector.h" - -#include -#include - -#if defined(_OPENMP) -#include -#endif - -using namespace LAMMPS_NS; - -void Add_dBond_to_ForcesOMP( reax_system *system, int i, int pj, - storage *workspace, reax_list **lists) { - reax_list *bonds = (*lists) + BONDS; - bond_data *nbr_j, *nbr_k; - bond_order_data *bo_ij, *bo_ji; - dbond_coefficients coef; - int pk, k, j; - - PairReaxCOMP *pair_reax_ptr = static_cast(system->pair_ptr); - -#if defined(_OPENMP) - int tid = omp_get_thread_num(); -#else - int tid = 0; -#endif - ThrData *thr = pair_reax_ptr->getFixOMP()->get_thr(tid); - long reductionOffset = (system->N * tid); - - /* Virial Tallying variables */ - rvec fi_tmp, fj_tmp, fk_tmp, delij, delji, delki, delkj, temp; - - /* Initializations */ - nbr_j = &(bonds->select.bond_list[pj]); - j = nbr_j->nbr; - bo_ij = &(nbr_j->bo_data); - bo_ji = &(bonds->select.bond_list[ nbr_j->sym_index ].bo_data); - - double c = bo_ij->Cdbo + bo_ji->Cdbo; - coef.C1dbo = bo_ij->C1dbo * c; - coef.C2dbo = bo_ij->C2dbo * c; - coef.C3dbo = bo_ij->C3dbo * c; - - c = bo_ij->Cdbopi + bo_ji->Cdbopi; - coef.C1dbopi = bo_ij->C1dbopi * c; - coef.C2dbopi = bo_ij->C2dbopi * c; - coef.C3dbopi = bo_ij->C3dbopi * c; - coef.C4dbopi = bo_ij->C4dbopi * c; - - c = bo_ij->Cdbopi2 + bo_ji->Cdbopi2; - coef.C1dbopi2 = bo_ij->C1dbopi2 * c; - coef.C2dbopi2 = bo_ij->C2dbopi2 * c; - coef.C3dbopi2 = bo_ij->C3dbopi2 * c; - coef.C4dbopi2 = bo_ij->C4dbopi2 * c; - - c = workspace->CdDelta[i] + workspace->CdDelta[j]; - coef.C1dDelta = bo_ij->C1dbo * c; - coef.C2dDelta = bo_ij->C2dbo * c; - coef.C3dDelta = bo_ij->C3dbo * c; - - // The same "c" refactoring here can be replicated below in Add_dBond_to_Forces_NPTOMP(), but - // I'd prefer to wait for a test to verify changes before doing so (just to be safe). - - // forces on i - // rvec_Scale( temp, coef.C1dbo, bo_ij->dBOp ); - // rvec_ScaledAdd( temp, coef.C2dbo, workspace->dDeltap_self[i] ); - // rvec_ScaledAdd( temp, coef.C1dDelta, bo_ij->dBOp ); - // rvec_ScaledAdd( temp, coef.C2dDelta, workspace->dDeltap_self[i] ); - // rvec_ScaledAdd( temp, coef.C1dbopi, bo_ij->dln_BOp_pi ); - // rvec_ScaledAdd( temp, coef.C2dbopi, bo_ij->dBOp ); - // rvec_ScaledAdd( temp, coef.C3dbopi, workspace->dDeltap_self[i]); - // rvec_ScaledAdd( temp, coef.C1dbopi2, bo_ij->dln_BOp_pi2 ); - // rvec_ScaledAdd( temp, coef.C2dbopi2, bo_ij->dBOp ); - // rvec_ScaledAdd( temp, coef.C3dbopi2, workspace->dDeltap_self[i] ); - - c = (coef.C1dbo + coef.C1dDelta + coef.C2dbopi + coef.C2dbopi2); - rvec_Scale( temp, c, bo_ij->dBOp ); - - c = (coef.C2dbo + coef.C2dDelta + coef.C3dbopi + coef.C3dbopi2); - rvec_ScaledAdd( temp, c, workspace->dDeltap_self[i] ); - - rvec_ScaledAdd( temp, coef.C1dbopi, bo_ij->dln_BOp_pi ); - rvec_ScaledAdd( temp, coef.C1dbopi2, bo_ij->dln_BOp_pi2 ); - - rvec_Add(workspace->forceReduction[reductionOffset+i],temp ); - - if (system->pair_ptr->vflag_atom) { - rvec_Scale(fi_tmp, -1.0, temp); - rvec_ScaledSum( delij, 1., system->my_atoms[i].x,-1., system->my_atoms[j].x ); - - pair_reax_ptr->ev_tally_xyz_thr_proxy(system->pair_ptr,i,j,system->N,0,0,0, - fi_tmp[0],fi_tmp[1],fi_tmp[2], - delij[0],delij[1],delij[2],thr); - } - - // forces on j - // rvec_Scale( temp, -coef.C1dbo, bo_ij->dBOp ); - // rvec_ScaledAdd( temp, coef.C3dbo, workspace->dDeltap_self[j] ); - // rvec_ScaledAdd( temp, -coef.C1dDelta, bo_ij->dBOp ); - // rvec_ScaledAdd( temp, coef.C3dDelta, workspace->dDeltap_self[j]); - // rvec_ScaledAdd( temp, -coef.C1dbopi, bo_ij->dln_BOp_pi ); - // rvec_ScaledAdd( temp, -coef.C2dbopi, bo_ij->dBOp ); - // rvec_ScaledAdd( temp, coef.C4dbopi, workspace->dDeltap_self[j]); - // rvec_ScaledAdd( temp, -coef.C1dbopi2, bo_ij->dln_BOp_pi2 ); - // rvec_ScaledAdd( temp, -coef.C2dbopi2, bo_ij->dBOp ); - // rvec_ScaledAdd( temp, coef.C4dbopi2, workspace->dDeltap_self[j]); - - - c = -(coef.C1dbo + coef.C1dDelta + coef.C2dbopi + coef.C2dbopi2); - rvec_Scale( temp, c, bo_ij->dBOp ); - - c = (coef.C3dbo + coef.C3dDelta + coef.C4dbopi + coef.C4dbopi2); - rvec_ScaledAdd( temp, c, workspace->dDeltap_self[j] ); - - rvec_ScaledAdd( temp, -coef.C1dbopi, bo_ij->dln_BOp_pi ); - rvec_ScaledAdd( temp, -coef.C1dbopi2, bo_ij->dln_BOp_pi2 ); - - - rvec_Add(workspace->forceReduction[reductionOffset+j],temp ); - - if (system->pair_ptr->vflag_atom) { - rvec_Scale(fj_tmp, -1.0, temp); - rvec_ScaledSum( delji, 1., system->my_atoms[j].x,-1., system->my_atoms[i].x ); - - pair_reax_ptr->ev_tally_xyz_thr_proxy(system->pair_ptr,j,i,system->N,0,0,0, - fj_tmp[0],fj_tmp[1],fj_tmp[2], - delji[0],delji[1],delji[2],thr); - } - - // forces on k: i neighbor - for (pk = Start_Index(i, bonds); pk < End_Index(i, bonds); ++pk) { - nbr_k = &(bonds->select.bond_list[pk]); - k = nbr_k->nbr; - - // rvec_Scale( temp, -coef.C2dbo, nbr_k->bo_data.dBOp); - // rvec_ScaledAdd( temp, -coef.C2dDelta, nbr_k->bo_data.dBOp); - // rvec_ScaledAdd( temp, -coef.C3dbopi, nbr_k->bo_data.dBOp); - // rvec_ScaledAdd( temp, -coef.C3dbopi2, nbr_k->bo_data.dBOp); - - const double c = -(coef.C2dbo + coef.C2dDelta + coef.C3dbopi + coef.C3dbopi2); - rvec_Scale(temp, c, nbr_k->bo_data.dBOp); - - rvec_Add(workspace->forceReduction[reductionOffset+k],temp ); - - if (system->pair_ptr->vflag_atom) { - rvec_Scale(fk_tmp, -1.0, temp); - rvec_ScaledSum(delki,1.,system->my_atoms[k].x,-1.,system->my_atoms[i].x); - - pair_reax_ptr->ev_tally_xyz_thr_proxy(system->pair_ptr,k,i,system->N,0,0,0, - fk_tmp[0],fk_tmp[1],fk_tmp[2], - delki[0],delki[1],delki[2],thr); - rvec_ScaledSum(delkj,1.,system->my_atoms[k].x,-1.,system->my_atoms[j].x); - - pair_reax_ptr->ev_tally_xyz_thr_proxy(system->pair_ptr,k,j,system->N,0,0,0, - fk_tmp[0],fk_tmp[1],fk_tmp[2], - delkj[0],delkj[1],delkj[2],thr); - } - } - - // forces on k: j neighbor - for (pk = Start_Index(j, bonds); pk < End_Index(j, bonds); ++pk) { - nbr_k = &(bonds->select.bond_list[pk]); - k = nbr_k->nbr; - - // rvec_Scale( temp, -coef.C3dbo, nbr_k->bo_data.dBOp ); - // rvec_ScaledAdd( temp, -coef.C3dDelta, nbr_k->bo_data.dBOp); - // rvec_ScaledAdd( temp, -coef.C4dbopi, nbr_k->bo_data.dBOp); - // rvec_ScaledAdd( temp, -coef.C4dbopi2, nbr_k->bo_data.dBOp); - - const double c = -(coef.C3dbo + coef.C3dDelta + coef.C4dbopi + coef.C4dbopi2); - rvec_Scale(temp, c, nbr_k->bo_data.dBOp); - - rvec_Add(workspace->forceReduction[reductionOffset+k],temp ); - - if (system->pair_ptr->vflag_atom) { - rvec_Scale(fk_tmp, -1.0, temp); - rvec_ScaledSum(delki,1.,system->my_atoms[k].x,-1.,system->my_atoms[i].x); - - pair_reax_ptr->ev_tally_xyz_thr_proxy(system->pair_ptr,k,i,system->N,0,0,0, - fk_tmp[0],fk_tmp[1],fk_tmp[2], - delki[0],delki[1],delki[2],thr); - - rvec_ScaledSum(delkj,1.,system->my_atoms[k].x,-1.,system->my_atoms[j].x); - - pair_reax_ptr->ev_tally_xyz_thr_proxy(system->pair_ptr,k,j,system->N,0,0,0, - fk_tmp[0],fk_tmp[1],fk_tmp[2], - delkj[0],delkj[1],delkj[2],thr); - } - } -} - -/* ---------------------------------------------------------------------- */ - -void Add_dBond_to_Forces_NPTOMP( reax_system *system, int i, int pj, - simulation_data * /* data */, - storage *workspace, reax_list **lists) { - reax_list *bonds = (*lists) + BONDS; - bond_data *nbr_j, *nbr_k; - bond_order_data *bo_ij, *bo_ji; - dbond_coefficients coef; - rvec temp, ext_press; - ivec rel_box; - int pk, k, j; - -#if defined(_OPENMP) - int tid = omp_get_thread_num(); -#else - int tid = 0; -#endif - long reductionOffset = (system->N * tid); - - /* Initializations */ - nbr_j = &(bonds->select.bond_list[pj]); - j = nbr_j->nbr; - bo_ij = &(nbr_j->bo_data); - bo_ji = &(bonds->select.bond_list[ nbr_j->sym_index ].bo_data); - - coef.C1dbo = bo_ij->C1dbo * (bo_ij->Cdbo + bo_ji->Cdbo); - coef.C2dbo = bo_ij->C2dbo * (bo_ij->Cdbo + bo_ji->Cdbo); - coef.C3dbo = bo_ij->C3dbo * (bo_ij->Cdbo + bo_ji->Cdbo); - - coef.C1dbopi = bo_ij->C1dbopi * (bo_ij->Cdbopi + bo_ji->Cdbopi); - coef.C2dbopi = bo_ij->C2dbopi * (bo_ij->Cdbopi + bo_ji->Cdbopi); - coef.C3dbopi = bo_ij->C3dbopi * (bo_ij->Cdbopi + bo_ji->Cdbopi); - coef.C4dbopi = bo_ij->C4dbopi * (bo_ij->Cdbopi + bo_ji->Cdbopi); - - coef.C1dbopi2 = bo_ij->C1dbopi2 * (bo_ij->Cdbopi2 + bo_ji->Cdbopi2); - coef.C2dbopi2 = bo_ij->C2dbopi2 * (bo_ij->Cdbopi2 + bo_ji->Cdbopi2); - coef.C3dbopi2 = bo_ij->C3dbopi2 * (bo_ij->Cdbopi2 + bo_ji->Cdbopi2); - coef.C4dbopi2 = bo_ij->C4dbopi2 * (bo_ij->Cdbopi2 + bo_ji->Cdbopi2); - - coef.C1dDelta = bo_ij->C1dbo * (workspace->CdDelta[i]+workspace->CdDelta[j]); - coef.C2dDelta = bo_ij->C2dbo * (workspace->CdDelta[i]+workspace->CdDelta[j]); - coef.C3dDelta = bo_ij->C3dbo * (workspace->CdDelta[i]+workspace->CdDelta[j]); - - - /************************************ - * forces related to atom i * - * first neighbors of atom i * - ************************************/ - for (pk = Start_Index(i, bonds); pk < End_Index(i, bonds); ++pk) { - nbr_k = &(bonds->select.bond_list[pk]); - k = nbr_k->nbr; - - rvec_Scale(temp, -coef.C2dbo, nbr_k->bo_data.dBOp); /*2nd, dBO*/ - rvec_ScaledAdd(temp, -coef.C2dDelta, nbr_k->bo_data.dBOp);/*dDelta*/ - rvec_ScaledAdd(temp, -coef.C3dbopi, nbr_k->bo_data.dBOp); /*3rd, dBOpi*/ - rvec_ScaledAdd(temp, -coef.C3dbopi2, nbr_k->bo_data.dBOp);/*3rd, dBOpi2*/ - - /* force */ - rvec_Add(workspace->forceReduction[reductionOffset+k],temp ); - - /* pressure */ - rvec_iMultiply( ext_press, nbr_k->rel_box, temp ); - rvec_Add( workspace->my_ext_pressReduction[tid], ext_press ); - } - - /* then atom i itself */ - rvec_Scale( temp, coef.C1dbo, bo_ij->dBOp ); /*1st,dBO*/ - rvec_ScaledAdd( temp, coef.C2dbo, workspace->dDeltap_self[i] ); /*2nd,dBO*/ - rvec_ScaledAdd( temp, coef.C1dDelta, bo_ij->dBOp ); /*1st,dBO*/ - rvec_ScaledAdd( temp, coef.C2dDelta, workspace->dDeltap_self[i] );/*2nd,dBO*/ - rvec_ScaledAdd( temp, coef.C1dbopi, bo_ij->dln_BOp_pi ); /*1st,dBOpi*/ - rvec_ScaledAdd( temp, coef.C2dbopi, bo_ij->dBOp ); /*2nd,dBOpi*/ - rvec_ScaledAdd( temp, coef.C3dbopi, workspace->dDeltap_self[i]);/*3rd,dBOpi*/ - - rvec_ScaledAdd( temp, coef.C1dbopi2, bo_ij->dln_BOp_pi2 ); /*1st,dBO_pi2*/ - rvec_ScaledAdd( temp, coef.C2dbopi2, bo_ij->dBOp ); /*2nd,dBO_pi2*/ - rvec_ScaledAdd( temp, coef.C3dbopi2, workspace->dDeltap_self[i] );/*3rd*/ - - /* force */ - rvec_Add(workspace->forceReduction[reductionOffset+i],temp ); - - for (pk = Start_Index(j, bonds); pk < End_Index(j, bonds); ++pk) { - nbr_k = &(bonds->select.bond_list[pk]); - k = nbr_k->nbr; - - rvec_Scale( temp, -coef.C3dbo, nbr_k->bo_data.dBOp ); /*3rd,dBO*/ - rvec_ScaledAdd( temp, -coef.C3dDelta, nbr_k->bo_data.dBOp);/*dDelta*/ - rvec_ScaledAdd( temp, -coef.C4dbopi, nbr_k->bo_data.dBOp); /*4th,dBOpi*/ - rvec_ScaledAdd( temp, -coef.C4dbopi2, nbr_k->bo_data.dBOp);/*4th,dBOpi2*/ - - /* force */ - rvec_Add(workspace->forceReduction[reductionOffset+k],temp ); - - /* pressure */ - if (k != i) { - ivec_Sum( rel_box, nbr_k->rel_box, nbr_j->rel_box ); //rel_box(k, i) - rvec_iMultiply( ext_press, rel_box, temp ); - rvec_Add( workspace->my_ext_pressReduction[tid], ext_press ); - } - } - - /* then atom j itself */ - rvec_Scale( temp, -coef.C1dbo, bo_ij->dBOp ); /*1st, dBO*/ - rvec_ScaledAdd( temp, coef.C3dbo, workspace->dDeltap_self[j] ); /*2nd, dBO*/ - rvec_ScaledAdd( temp, -coef.C1dDelta, bo_ij->dBOp ); /*1st, dBO*/ - rvec_ScaledAdd( temp, coef.C3dDelta, workspace->dDeltap_self[j]);/*2nd, dBO*/ - - rvec_ScaledAdd( temp, -coef.C1dbopi, bo_ij->dln_BOp_pi ); /*1st,dBOpi*/ - rvec_ScaledAdd( temp, -coef.C2dbopi, bo_ij->dBOp ); /*2nd,dBOpi*/ - rvec_ScaledAdd( temp, coef.C4dbopi, workspace->dDeltap_self[j]);/*3rd,dBOpi*/ - - rvec_ScaledAdd( temp, -coef.C1dbopi2, bo_ij->dln_BOp_pi2 ); /*1st,dBOpi2*/ - rvec_ScaledAdd( temp, -coef.C2dbopi2, bo_ij->dBOp ); /*2nd,dBOpi2*/ - rvec_ScaledAdd( temp,coef.C4dbopi2,workspace->dDeltap_self[j]);/*3rd,dBOpi2*/ - - /* force */ - rvec_Add(workspace->forceReduction[reductionOffset+j],temp ); - - /* pressure */ - rvec_iMultiply( ext_press, nbr_j->rel_box, temp ); - rvec_Add( workspace->my_ext_pressReduction[tid], ext_press ); -} - -/* ---------------------------------------------------------------------- */ - -int BOp_OMP( storage * /* workspace */, reax_list *bonds, double bo_cut, - int i, int btop_i, far_neighbor_data *nbr_pj, - single_body_parameters * /* sbp_i */, single_body_parameters * /* sbp_j */, - two_body_parameters *twbp, - int btop_j, double C12, double C34, double C56, double BO, double BO_s, double BO_pi, double BO_pi2) { - int j; - double rr2; - double Cln_BOp_s, Cln_BOp_pi, Cln_BOp_pi2; - bond_data *ibond, *jbond; - bond_order_data *bo_ij, *bo_ji; - - j = nbr_pj->nbr; - rr2 = 1.0 / SQR(nbr_pj->d); - - // Top portion of BOp() moved to reaxc_forces_omp.cpp::Init_Forces_noQEq_OMP() - - /* Initially BO values are the uncorrected ones, page 1 */ - - /****** bonds i-j and j-i ******/ - ibond = &( bonds->select.bond_list[btop_i] ); - jbond = &( bonds->select.bond_list[btop_j] ); - - ibond->nbr = j; - jbond->nbr = i; - ibond->d = nbr_pj->d; - jbond->d = nbr_pj->d; - rvec_Copy( ibond->dvec, nbr_pj->dvec ); - rvec_Scale( jbond->dvec, -1, nbr_pj->dvec ); - ivec_Copy( ibond->rel_box, nbr_pj->rel_box ); - ivec_Scale( jbond->rel_box, -1, nbr_pj->rel_box ); - ibond->dbond_index = btop_i; - jbond->dbond_index = btop_i; - ibond->sym_index = btop_j; - jbond->sym_index = btop_i; - - bo_ij = &( ibond->bo_data ); - bo_ji = &( jbond->bo_data ); - bo_ji->BO = bo_ij->BO = BO; - bo_ji->BO_s = bo_ij->BO_s = BO_s; - bo_ji->BO_pi = bo_ij->BO_pi = BO_pi; - bo_ji->BO_pi2 = bo_ij->BO_pi2 = BO_pi2; - - /* Bond Order page2-3, derivative of total bond order prime */ - Cln_BOp_s = twbp->p_bo2 * C12 * rr2; - Cln_BOp_pi = twbp->p_bo4 * C34 * rr2; - Cln_BOp_pi2 = twbp->p_bo6 * C56 * rr2; - - /* Only dln_BOp_xx wrt. dr_i is stored here, note that - dln_BOp_xx/dr_i = -dln_BOp_xx/dr_j and all others are 0 */ - rvec_Scale(bo_ij->dln_BOp_s,-bo_ij->BO_s*Cln_BOp_s,ibond->dvec); - rvec_Scale(bo_ij->dln_BOp_pi,-bo_ij->BO_pi*Cln_BOp_pi,ibond->dvec); - rvec_Scale(bo_ij->dln_BOp_pi2, - -bo_ij->BO_pi2*Cln_BOp_pi2,ibond->dvec); - rvec_Scale(bo_ji->dln_BOp_s, -1., bo_ij->dln_BOp_s); - rvec_Scale(bo_ji->dln_BOp_pi, -1., bo_ij->dln_BOp_pi ); - rvec_Scale(bo_ji->dln_BOp_pi2, -1., bo_ij->dln_BOp_pi2 ); - - rvec_Scale( bo_ij->dBOp, - -(bo_ij->BO_s * Cln_BOp_s + - bo_ij->BO_pi * Cln_BOp_pi + - bo_ij->BO_pi2 * Cln_BOp_pi2), ibond->dvec ); - rvec_Scale( bo_ji->dBOp, -1., bo_ij->dBOp ); - - bo_ij->BO_s -= bo_cut; - bo_ij->BO -= bo_cut; - bo_ji->BO_s -= bo_cut; - bo_ji->BO -= bo_cut; - - bo_ij->Cdbo = bo_ij->Cdbopi = bo_ij->Cdbopi2 = 0.0; - bo_ji->Cdbo = bo_ji->Cdbopi = bo_ji->Cdbopi2 = 0.0; - - return 1; -} - -/* ---------------------------------------------------------------------- */ - -void BOOMP( reax_system *system, control_params * /* control */, simulation_data * /* data */, - storage *workspace, reax_list **lists, output_controls * /* out_control */) -{ -#ifdef OMP_TIMING - double endTimeBase, startTimeBase; - startTimeBase = MPI_Wtime(); -#endif - - double p_lp1 = system->reax_param.gp.l[15]; - double p_boc1 = system->reax_param.gp.l[0]; - double p_boc2 = system->reax_param.gp.l[1]; - reax_list *bonds = (*lists) + BONDS; - -#if defined(_OPENMP) -#pragma omp parallel default(shared) -#endif - { - int i, j, pj, type_i, type_j; - int start_i, end_i, sym_index; - double val_i, Deltap_i, Deltap_boc_i; - double val_j, Deltap_j, Deltap_boc_j; - double f1, f2, f3, f4, f5, f4f5, exp_f4, exp_f5; - double exp_p1i, exp_p2i, exp_p1j, exp_p2j, explp1; - double temp, u1_ij, u1_ji, Cf1A_ij, Cf1B_ij, Cf1_ij, Cf1_ji; - double Cf45_ij, Cf45_ji; //u_ij, u_ji - double A0_ij, A1_ij, A2_ij, A2_ji, A3_ij, A3_ji; - single_body_parameters *sbp_i, *sbp_j; - two_body_parameters *twbp; - bond_order_data *bo_ij, *bo_ji; - - /* Calculate Deltaprime, Deltaprime_boc values */ -#if defined(_OPENMP) -#pragma omp for schedule(static) -#endif - for (i = 0; i < system->N; ++i) { - type_i = system->my_atoms[i].type; - if (type_i < 0) continue; - sbp_i = &(system->reax_param.sbp[type_i]); - workspace->Deltap[i] = workspace->total_bond_order[i] - sbp_i->valency; - workspace->Deltap_boc[i] = - workspace->total_bond_order[i] - sbp_i->valency_val; - - workspace->total_bond_order[i] = 0; - } - - // Wait till initialization complete -#if defined(_OPENMP) -#pragma omp barrier -#endif - - /* Corrected Bond Order calculations */ -#if defined(_OPENMP) -#pragma omp for schedule(guided) -#endif - for (i = 0; i < system->N; ++i) { - type_i = system->my_atoms[i].type; - if (type_i < 0) continue; - sbp_i = &(system->reax_param.sbp[type_i]); - val_i = sbp_i->valency; - Deltap_i = workspace->Deltap[i]; - Deltap_boc_i = workspace->Deltap_boc[i]; - start_i = Start_Index(i, bonds); - end_i = End_Index(i, bonds); - - for (pj = start_i; pj < end_i; ++pj) { - j = bonds->select.bond_list[pj].nbr; - type_j = system->my_atoms[j].type; - if (type_j < 0) continue; - bo_ij = &( bonds->select.bond_list[pj].bo_data ); - - if (i < j || workspace->bond_mark[j] > 3) { - twbp = &( system->reax_param.tbp[type_i][type_j] ); - - if (twbp->ovc < 0.001 && twbp->v13cor < 0.001) { - bo_ij->C1dbo = 1.000000; - bo_ij->C2dbo = 0.000000; - bo_ij->C3dbo = 0.000000; - - bo_ij->C1dbopi = 1.000000; - bo_ij->C2dbopi = 0.000000; - bo_ij->C3dbopi = 0.000000; - bo_ij->C4dbopi = 0.000000; - - bo_ij->C1dbopi2 = 1.000000; - bo_ij->C2dbopi2 = 0.000000; - bo_ij->C3dbopi2 = 0.000000; - bo_ij->C4dbopi2 = 0.000000; - - } - else { - val_j = system->reax_param.sbp[type_j].valency; - Deltap_j = workspace->Deltap[j]; - Deltap_boc_j = workspace->Deltap_boc[j]; - - /* on page 1 */ - if (twbp->ovc >= 0.001) { - /* Correction for overcoordination */ - exp_p1i = exp( -p_boc1 * Deltap_i ); - exp_p2i = exp( -p_boc2 * Deltap_i ); - exp_p1j = exp( -p_boc1 * Deltap_j ); - exp_p2j = exp( -p_boc2 * Deltap_j ); - - f2 = exp_p1i + exp_p1j; - f3 = -1.0 / p_boc2 * log( 0.5 * ( exp_p2i + exp_p2j ) ); - f1 = 0.5 * ( ( val_i + f2 )/( val_i + f2 + f3 ) + - ( val_j + f2 )/( val_j + f2 + f3 ) ); - - /* Now come the derivates */ - /* Bond Order pages 5-7, derivative of f1 */ - temp = f2 + f3; - u1_ij = val_i + temp; - u1_ji = val_j + temp; - Cf1A_ij = 0.5 * f3 * (1.0 / SQR( u1_ij ) + - 1.0 / SQR( u1_ji )); - Cf1B_ij = -0.5 * (( u1_ij - f3 ) / SQR( u1_ij ) + - ( u1_ji - f3 ) / SQR( u1_ji )); - - Cf1_ij = 0.50 * ( -p_boc1 * exp_p1i / u1_ij - - ((val_i+f2) / SQR(u1_ij)) * - ( -p_boc1 * exp_p1i + - exp_p2i / ( exp_p2i + exp_p2j ) ) + - -p_boc1 * exp_p1i / u1_ji - - ((val_j+f2) / SQR(u1_ji)) * - ( -p_boc1 * exp_p1i + - exp_p2i / ( exp_p2i + exp_p2j ) )); - - - Cf1_ji = -Cf1A_ij * p_boc1 * exp_p1j + - Cf1B_ij * exp_p2j / ( exp_p2i + exp_p2j ); - } - else { - /* No overcoordination correction! */ - f1 = 1.0; - Cf1_ij = Cf1_ji = 0.0; - } - - if (twbp->v13cor >= 0.001) { - /* Correction for 1-3 bond orders */ - exp_f4 =exp(-(twbp->p_boc4 * SQR( bo_ij->BO ) - - Deltap_boc_i) * twbp->p_boc3 + twbp->p_boc5); - exp_f5 =exp(-(twbp->p_boc4 * SQR( bo_ij->BO ) - - Deltap_boc_j) * twbp->p_boc3 + twbp->p_boc5); - - f4 = 1. / (1. + exp_f4); - f5 = 1. / (1. + exp_f5); - f4f5 = f4 * f5; - - /* Bond Order pages 8-9, derivative of f4 and f5 */ - Cf45_ij = -f4 * exp_f4; - Cf45_ji = -f5 * exp_f5; - } - else { - f4 = f5 = f4f5 = 1.0; - Cf45_ij = Cf45_ji = 0.0; - } - - /* Bond Order page 10, derivative of total bond order */ - A0_ij = f1 * f4f5; - A1_ij = -2 * twbp->p_boc3 * twbp->p_boc4 * bo_ij->BO * - (Cf45_ij + Cf45_ji); - A2_ij = Cf1_ij / f1 + twbp->p_boc3 * Cf45_ij; - A2_ji = Cf1_ji / f1 + twbp->p_boc3 * Cf45_ji; - A3_ij = A2_ij + Cf1_ij / f1; - A3_ji = A2_ji + Cf1_ji / f1; - - /* find corrected bond orders and their derivative coef */ - bo_ij->BO = bo_ij->BO * A0_ij; - bo_ij->BO_pi = bo_ij->BO_pi * A0_ij *f1; - bo_ij->BO_pi2= bo_ij->BO_pi2* A0_ij *f1; - bo_ij->BO_s = bo_ij->BO - ( bo_ij->BO_pi + bo_ij->BO_pi2 ); - - bo_ij->C1dbo = A0_ij + bo_ij->BO * A1_ij; - bo_ij->C2dbo = bo_ij->BO * A2_ij; - bo_ij->C3dbo = bo_ij->BO * A2_ji; - - bo_ij->C1dbopi = f1*f1*f4*f5; - bo_ij->C2dbopi = bo_ij->BO_pi * A1_ij; - bo_ij->C3dbopi = bo_ij->BO_pi * A3_ij; - bo_ij->C4dbopi = bo_ij->BO_pi * A3_ji; - - bo_ij->C1dbopi2 = f1*f1*f4*f5; - bo_ij->C2dbopi2 = bo_ij->BO_pi2 * A1_ij; - bo_ij->C3dbopi2 = bo_ij->BO_pi2 * A3_ij; - bo_ij->C4dbopi2 = bo_ij->BO_pi2 * A3_ji; - } - - /* neglect bonds that are < 1e-10 */ - if (bo_ij->BO < 1e-10) - bo_ij->BO = 0.0; - if (bo_ij->BO_s < 1e-10) - bo_ij->BO_s = 0.0; - if (bo_ij->BO_pi < 1e-10) - bo_ij->BO_pi = 0.0; - if (bo_ij->BO_pi2 < 1e-10) - bo_ij->BO_pi2 = 0.0; - - workspace->total_bond_order[i] += bo_ij->BO; //now keeps total_BO - } - // else { - // /* We only need to update bond orders from bo_ji - // everything else is set in uncorrected_bo calculations */ - // sym_index = bonds->select.bond_list[pj].sym_index; - // bo_ji = &(bonds->select.bond_list[ sym_index ].bo_data); - // bo_ij->BO = bo_ji->BO; - // bo_ij->BO_s = bo_ji->BO_s; - // bo_ij->BO_pi = bo_ji->BO_pi; - // bo_ij->BO_pi2 = bo_ji->BO_pi2; - - // workspace->total_bond_order[i] += bo_ij->BO;// now keeps total_BO - // } - } - - } - - // Wait for bo_ij to be updated -#if defined(_OPENMP) -#pragma omp barrier -#endif - // Try to combine the following for-loop back into the for-loop above - /*-------------------------*/ -#if defined(_OPENMP) -#pragma omp for schedule(guided) -#endif - for (i = 0; i < system->N; ++i) { - type_i = system->my_atoms[i].type; - if (type_i < 0) continue; - start_i = Start_Index(i, bonds); - end_i = End_Index(i, bonds); - - for (pj = start_i; pj < end_i; ++pj) { - j = bonds->select.bond_list[pj].nbr; - type_j = system->my_atoms[j].type; - if (type_j < 0) continue; - - if (i < j || workspace->bond_mark[j] > 3) { - // Computed in previous for-loop - } else { - /* We only need to update bond orders from bo_ji - everything else is set in uncorrected_bo calculations */ - sym_index = bonds->select.bond_list[pj].sym_index; - - bo_ij = &( bonds->select.bond_list[pj].bo_data ); - bo_ji = &(bonds->select.bond_list[ sym_index ].bo_data); - bo_ij->BO = bo_ji->BO; - bo_ij->BO_s = bo_ji->BO_s; - bo_ij->BO_pi = bo_ji->BO_pi; - bo_ij->BO_pi2 = bo_ji->BO_pi2; - - workspace->total_bond_order[i] += bo_ij->BO;// now keeps total_BO - } - } - - } - - /*-------------------------*/ - - // Need to wait for total_bond_order to be accumulated. -#if defined(_OPENMP) -#pragma omp barrier -#endif - /* Calculate some helper variables that are used at many places - throughout force calculations */ -#if defined(_OPENMP) -#pragma omp for schedule(guided) -#endif - for (j = 0; j < system->N; ++j) { - type_j = system->my_atoms[j].type; - if (type_j < 0) continue; - sbp_j = &(system->reax_param.sbp[ type_j ]); - - workspace->Delta[j] = workspace->total_bond_order[j] - sbp_j->valency; - workspace->Delta_e[j] = workspace->total_bond_order[j] - sbp_j->valency_e; - workspace->Delta_boc[j] = workspace->total_bond_order[j] - - sbp_j->valency_boc; - workspace->Delta_val[j] = workspace->total_bond_order[j] - - sbp_j->valency_val; - - workspace->vlpex[j] = workspace->Delta_e[j] - - 2.0 * (int)(workspace->Delta_e[j]/2.0); - explp1 = exp(-p_lp1 * SQR(2.0 + workspace->vlpex[j])); - workspace->nlp[j] = explp1 - (int)(workspace->Delta_e[j] / 2.0); - workspace->Delta_lp[j] = sbp_j->nlp_opt - workspace->nlp[j]; - workspace->Clp[j] = 2.0 * p_lp1 * explp1 * (2.0 + workspace->vlpex[j]); - workspace->dDelta_lp[j] = workspace->Clp[j]; - - if (sbp_j->mass > 21.0) { - workspace->nlp_temp[j] = 0.5 * (sbp_j->valency_e - sbp_j->valency); - workspace->Delta_lp_temp[j] = sbp_j->nlp_opt - workspace->nlp_temp[j]; - workspace->dDelta_lp_temp[j] = 0.; - } - else { - workspace->nlp_temp[j] = workspace->nlp[j]; - workspace->Delta_lp_temp[j] = sbp_j->nlp_opt - workspace->nlp_temp[j]; - workspace->dDelta_lp_temp[j] = workspace->Clp[j]; - } - } - - } // parallel region - -#ifdef OMP_TIMING - endTimeBase = MPI_Wtime(); - ompTimingData[COMPUTEBOINDEX] += (endTimeBase-startTimeBase); - -#endif -} diff --git a/src/OPENMP/reaxc_bond_orders_omp.h b/src/OPENMP/reaxc_bond_orders_omp.h deleted file mode 100644 index 46dc25148d..0000000000 --- a/src/OPENMP/reaxc_bond_orders_omp.h +++ /dev/null @@ -1,44 +0,0 @@ -/*---------------------------------------------------------------------- - PuReMD - Purdue ReaxFF Molecular Dynamics Program - Website: https://www.cs.purdue.edu/puremd - - Copyright (2010) Purdue University - - Contributing authors: - H. M. Aktulga, J. Fogarty, S. Pandit, A. Grama - Corresponding author: - Hasan Metin Aktulga, Michigan State University, hma@cse.msu.edu - - Please cite the related publication: - H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama, - "Parallel Reactive Molecular Dynamics: Numerical Methods and - Algorithmic Techniques", Parallel Computing, 38 (4-5), 245-259 - - This program is free software; you can redistribute it and/or - modify it under the terms of the GNU General Public License as - published by the Free Software Foundation; either version 2 of - the License, or (at your option) any later version. - - This program is distributed in the hope that it will be useful, - but WITHOUT ANY WARRANTY; without even the implied warranty of - MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. - See the GNU General Public License for more details: - . - ----------------------------------------------------------------------*/ - -#ifndef __BOND_ORDERS_OMP_H_ -#define __BOND_ORDERS_OMP_H_ - -#include "reaxc_types.h" - -void Add_dBond_to_ForcesOMP(reax_system *, int, int, storage *, reax_list **); -void Add_dBond_to_Forces_NPTOMP(reax_system *system, int, int, simulation_data *, storage *, - reax_list **); - -int BOp_OMP(storage *, reax_list *, double, int, int, far_neighbor_data *, single_body_parameters *, - single_body_parameters *, two_body_parameters *, int, double, double, double, double, - double, double, double); - -void BOOMP(reax_system *, control_params *, simulation_data *, storage *, reax_list **, - output_controls *); -#endif diff --git a/src/OPENMP/reaxc_bonds_omp.cpp b/src/OPENMP/reaxc_bonds_omp.cpp deleted file mode 100644 index f7f0cf5c4f..0000000000 --- a/src/OPENMP/reaxc_bonds_omp.cpp +++ /dev/null @@ -1,189 +0,0 @@ -// clang-format off -/*---------------------------------------------------------------------- - PuReMD - Purdue ReaxFF Molecular Dynamics Program - Website: https://www.cs.purdue.edu/puremd - - Copyright (2010) Purdue University - - Contributing authors: - H. M. Aktulga, J. Fogarty, S. Pandit, A. Grama - Corresponding author: - Hasan Metin Aktulga, Michigan State University, hma@cse.msu.edu - - Please cite the related publication: - H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama, - "Parallel Reactive Molecular Dynamics: Numerical Methods and - Algorithmic Techniques", Parallel Computing, 38 (4-5), 245-259 - - This program is free software; you can redistribute it and/or - modify it under the terms of the GNU General Public License as - published by the Free Software Foundation; either version 2 of - the License, or (at your option) any later version. - - This program is distributed in the hope that it will be useful, - but WITHOUT ANY WARRANTY; without even the implied warranty of - MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. - See the GNU General Public License for more details: - . - ----------------------------------------------------------------------*/ - -#include "reaxc_bonds_omp.h" -#include -#include -#include "fix_omp.h" -#include "reaxc_defs.h" -#include "pair_reaxc_omp.h" -#include "reaxc_list.h" - -#if defined(_OPENMP) -#include -#endif - -using namespace LAMMPS_NS; - -/* ---------------------------------------------------------------------- */ - -void BondsOMP( reax_system *system, control_params * /* control */, - simulation_data *data, storage *workspace, reax_list **lists, - output_controls * /* out_control */) -{ -#ifdef OMP_TIMING - double endTimeBase, startTimeBase; - startTimeBase = MPI_Wtime(); -#endif - - const int natoms = system->n; - reax_list *bonds = (*lists) + BONDS; - const double gp3 = system->reax_param.gp.l[3]; - const double gp4 = system->reax_param.gp.l[4]; - const double gp7 = system->reax_param.gp.l[7]; - const double gp10 = system->reax_param.gp.l[10]; - const int gp37 = (int) system->reax_param.gp.l[37]; - double total_Ebond = 0.0; - -#if defined(_OPENMP) -#pragma omp parallel default(shared) reduction(+: total_Ebond) -#endif - { - int i, j, pj; - int start_i, end_i; - int type_i, type_j; - double ebond, pow_BOs_be2, exp_be12, CEbo; - double exphu, exphua1, exphub1, exphuov, hulpov, estriph; - double decobdbo, decobdboua, decobdboub; - single_body_parameters *sbp_i, *sbp_j; - two_body_parameters *twbp; - bond_order_data *bo_ij; - -#if defined(_OPENMP) - int tid = omp_get_thread_num(); -#else - int tid = 0; -#endif - long reductionOffset = (system->N * tid); - - class PairReaxCOMP *pair_reax_ptr; - pair_reax_ptr = static_cast(system->pair_ptr); - class ThrData *thr = pair_reax_ptr->getFixOMP()->get_thr(tid); - - pair_reax_ptr->ev_setup_thr_proxy(system->pair_ptr->eflag_either, - system->pair_ptr->vflag_either, system->N, - system->pair_ptr->eatom, - system->pair_ptr->vatom, nullptr, thr); - -#if defined(_OPENMP) -#pragma omp for schedule(guided) -#endif - for (i = 0; i < natoms; ++i) { - start_i = Start_Index(i, bonds); - end_i = End_Index(i, bonds); - - for (pj = start_i; pj < end_i; ++pj) { - j = bonds->select.bond_list[pj].nbr; - - if (system->my_atoms[i].orig_id > system->my_atoms[j].orig_id) continue; - - if (system->my_atoms[i].orig_id == system->my_atoms[j].orig_id) { - if (system->my_atoms[j].x[2] < system->my_atoms[i].x[2]) continue; - if (system->my_atoms[j].x[2] == system->my_atoms[i].x[2] && - system->my_atoms[j].x[1] < system->my_atoms[i].x[1]) continue; - if (system->my_atoms[j].x[2] == system->my_atoms[i].x[2] && - system->my_atoms[j].x[1] == system->my_atoms[i].x[1] && - system->my_atoms[j].x[0] < system->my_atoms[i].x[0]) continue; - } - - /* set the pointers */ - type_i = system->my_atoms[i].type; - type_j = system->my_atoms[j].type; - sbp_i = &( system->reax_param.sbp[type_i] ); - sbp_j = &( system->reax_param.sbp[type_j] ); - twbp = &( system->reax_param.tbp[type_i][type_j] ); - bo_ij = &( bonds->select.bond_list[pj].bo_data ); - - /* calculate the constants */ - if (bo_ij->BO_s == 0.0) pow_BOs_be2 = 0.0; - else pow_BOs_be2 = pow( bo_ij->BO_s, twbp->p_be2 ); - exp_be12 = exp( twbp->p_be1 * ( 1.0 - pow_BOs_be2 ) ); - CEbo = -twbp->De_s * exp_be12 * - ( 1.0 - twbp->p_be1 * twbp->p_be2 * pow_BOs_be2 ); - - /* calculate the Bond Energy */ - total_Ebond += ebond = - -twbp->De_s * bo_ij->BO_s * exp_be12 - -twbp->De_p * bo_ij->BO_pi - -twbp->De_pp * bo_ij->BO_pi2; - - /* tally into per-atom energy */ - if (system->pair_ptr->evflag) - pair_reax_ptr->ev_tally_thr_proxy(system->pair_ptr, i, j, natoms, 1, - ebond, 0.0, 0.0, 0.0, 0.0, 0.0, thr); - - /* calculate derivatives of Bond Orders */ - bo_ij->Cdbo += CEbo; - bo_ij->Cdbopi -= (CEbo + twbp->De_p); - bo_ij->Cdbopi2 -= (CEbo + twbp->De_pp); - - /* Stabilisation terminal triple bond */ - if (bo_ij->BO >= 1.00) { - if (gp37 == 2 || - (sbp_i->mass == 12.0000 && sbp_j->mass == 15.9990) || - (sbp_j->mass == 12.0000 && sbp_i->mass == 15.9990)) { - exphu = exp( -gp7 * SQR(bo_ij->BO - 2.50) ); - exphua1 = exp(-gp3 * (workspace->total_bond_order[i]-bo_ij->BO)); - exphub1 = exp(-gp3 * (workspace->total_bond_order[j]-bo_ij->BO)); - exphuov = exp(gp4 * (workspace->Delta[i] + workspace->Delta[j])); - hulpov = 1.0 / (1.0 + 25.0 * exphuov); - - estriph = gp10 * exphu * hulpov * (exphua1 + exphub1); - total_Ebond += estriph; - - decobdbo = gp10 * exphu * hulpov * (exphua1 + exphub1) * - ( gp3 - 2.0 * gp7 * (bo_ij->BO-2.50) ); - decobdboua = -gp10 * exphu * hulpov * - (gp3*exphua1 + 25.0*gp4*exphuov*hulpov*(exphua1+exphub1)); - decobdboub = -gp10 * exphu * hulpov * - (gp3*exphub1 + 25.0*gp4*exphuov*hulpov*(exphua1+exphub1)); - - /* tally into per-atom energy */ - if (system->pair_ptr->evflag) - pair_reax_ptr->ev_tally_thr_proxy(system->pair_ptr, i, j, natoms, 1, - estriph, 0.0, 0.0, 0.0, 0.0, 0.0, thr); - - bo_ij->Cdbo += decobdbo; - workspace->CdDelta[i] += decobdboua; - workspace->CdDeltaReduction[reductionOffset+j] += decobdboub; - } - } - } - } // for (i) - - } // omp - - data->my_en.e_bond += total_Ebond; - -#ifdef OMP_TIMING - endTimeBase = MPI_Wtime(); - ompTimingData[COMPUTEBONDSINDEX] += (endTimeBase-startTimeBase); -#endif - -} diff --git a/src/OPENMP/reaxc_bonds_omp.h b/src/OPENMP/reaxc_bonds_omp.h deleted file mode 100644 index 19403c35da..0000000000 --- a/src/OPENMP/reaxc_bonds_omp.h +++ /dev/null @@ -1,37 +0,0 @@ -/*---------------------------------------------------------------------- - PuReMD - Purdue ReaxFF Molecular Dynamics Program - Website: https://www.cs.purdue.edu/puremd - - Copyright (2010) Purdue University - - Contributing authors: - H. M. Aktulga, J. Fogarty, S. Pandit, A. Grama - Corresponding author: - Hasan Metin Aktulga, Michigan State University, hma@cse.msu.edu - - Please cite the related publication: - H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama, - "Parallel Reactive Molecular Dynamics: Numerical Methods and - Algorithmic Techniques", Parallel Computing, 38 (4-5), 245-259 - - This program is free software; you can redistribute it and/or - modify it under the terms of the GNU General Public License as - published by the Free Software Foundation; either version 2 of - the License, or (at your option) any later version. - - This program is distributed in the hope that it will be useful, - but WITHOUT ANY WARRANTY; without even the implied warranty of - MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. - See the GNU General Public License for more details: - . - ----------------------------------------------------------------------*/ - -#ifndef __BONDS_OMP_H_ -#define __BONDS_OMP_H_ - -#include "reaxc_types.h" - -void BondsOMP(reax_system *, control_params *, simulation_data *, storage *, reax_list **, - output_controls *); - -#endif diff --git a/src/OPENMP/reaxc_forces_omp.cpp b/src/OPENMP/reaxc_forces_omp.cpp deleted file mode 100644 index 05091c7eb5..0000000000 --- a/src/OPENMP/reaxc_forces_omp.cpp +++ /dev/null @@ -1,623 +0,0 @@ -// clang-format off -/*---------------------------------------------------------------------- - PuReMD - Purdue ReaxFF Molecular Dynamics Program - Website: https://www.cs.purdue.edu/puremd - - Copyright (2010) Purdue University - - Contributing authors: - H. M. Aktulga, J. Fogarty, S. Pandit, A. Grama - Corresponding author: - Hasan Metin Aktulga, Michigan State University, hma@cse.msu.edu - - Please cite the related publication: - H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama, - "Parallel Reactive Molecular Dynamics: Numerical Methods and - Algorithmic Techniques", Parallel Computing, 38 (4-5), 245-259 - - This program is free software; you can redistribute it and/or - modify it under the terms of the GNU General Public License as - published by the Free Software Foundation; either version 2 of - the License, or (at your option) any later version. - - This program is distributed in the hope that it will be useful, - but WITHOUT ANY WARRANTY; without even the implied warranty of - MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. - See the GNU General Public License for more details: - . - ----------------------------------------------------------------------*/ - -#include "reaxc_forces_omp.h" - -#include "error.h" -#include "fix_omp.h" -#include "pair_reaxc_omp.h" -#include "reaxc_defs.h" - -#include "reaxc_bond_orders_omp.h" -#include "reaxc_bonds_omp.h" -#include "reaxc_hydrogen_bonds_omp.h" -#include "reaxc_list.h" -#include "reaxc_multi_body_omp.h" -#include "reaxc_nonbonded_omp.h" -#include "reaxc_torsion_angles_omp.h" -#include "reaxc_valence_angles_omp.h" -#include "reaxc_vector.h" - -#include -#include - -#if defined(_OPENMP) -#include -#endif - -using namespace LAMMPS_NS; - -// Functions defined in reaxc_forces.cpp -extern interaction_function Interaction_Functions[]; -extern double Compute_H(double, double, double*); -extern double Compute_tabH(double, int, int); -extern void Dummy_Interaction(reax_system*, control_params*, simulation_data*, storage*, reax_list**, output_controls*); - -/* ---------------------------------------------------------------------- */ - -void Init_Force_FunctionsOMP( control_params *control ) -{ - Interaction_Functions[0] = BOOMP; - Interaction_Functions[1] = BondsOMP; //Dummy_Interaction; - Interaction_Functions[2] = Atom_EnergyOMP; //Dummy_Interaction; - Interaction_Functions[3] = Valence_AnglesOMP; //Dummy_Interaction; - Interaction_Functions[4] = Torsion_AnglesOMP; //Dummy_Interaction; - if (control->hbond_cut > 0) - Interaction_Functions[5] = Hydrogen_BondsOMP; - else Interaction_Functions[5] = Dummy_Interaction; - Interaction_Functions[6] = Dummy_Interaction; //empty - Interaction_Functions[7] = Dummy_Interaction; //empty - Interaction_Functions[8] = Dummy_Interaction; //empty - Interaction_Functions[9] = Dummy_Interaction; //empty -} - -/* ---------------------------------------------------------------------- */ - -// Only difference with MPI-only version is inclusion of OMP_TIMING statements -void Compute_Bonded_ForcesOMP( reax_system *system, control_params *control, - simulation_data *data, storage *workspace, - reax_list **lists, output_controls *out_control, - MPI_Comm /* comm */) -{ - int i; - -#ifdef OMP_TIMING - double startTimeBase, endTimeBase; - startTimeBase = MPI_Wtime(); -#endif - - /* Implement all force calls as function pointers */ - for (i = 0; i < NUM_INTRS; i++) { - (Interaction_Functions[i])( system, control, data, workspace, - lists, out_control ); - } - -#ifdef OMP_TIMING - endTimeBase = MPI_Wtime(); - ompTimingData[COMPUTEBFINDEX] += (endTimeBase-startTimeBase); -#endif - -} - -// Only difference with MPI-only version is inclusion of OMP_TIMING statements -void Compute_NonBonded_ForcesOMP( reax_system *system, control_params *control, - simulation_data *data, storage *workspace, - reax_list **lists, output_controls *out_control, - MPI_Comm /* comm */) -{ - /* van der Waals and Coulomb interactions */ -#ifdef OMP_TIMING - double endTimeBase, startTimeBase; - startTimeBase = MPI_Wtime(); -#endif - - if (control->tabulate == 0) - vdW_Coulomb_Energy_OMP( system, control, data, workspace, - lists, out_control ); - else - Tabulated_vdW_Coulomb_Energy_OMP( system, control, data, workspace, - lists, out_control ); - -#ifdef OMP_TIMING - endTimeBase = MPI_Wtime(); - ompTimingData[COMPUTENBFINDEX] += (endTimeBase-startTimeBase); -#endif -} - -/* ---------------------------------------------------------------------- */ - -/* this version of Compute_Total_Force computes forces from - coefficients accumulated by all interaction functions. - Saves enormous time & space! */ -void Compute_Total_ForceOMP( reax_system *system, control_params *control, - simulation_data *data, storage *workspace, - reax_list **lists, mpi_datatypes * /* mpi_data */) -{ -#ifdef OMP_TIMING - double startTimeBase,endTimeBase; - startTimeBase = MPI_Wtime(); -#endif - - int natoms = system->N; - int nthreads = control->nthreads; - long totalReductionSize = (bigint)system->N * nthreads; - reax_list *bonds = (*lists) + BONDS; - -#if defined(_OPENMP) -#pragma omp parallel default(shared) //LMP_DEFAULT_NONE -#endif - { - int i, j, k, pj, pk, start_j, end_j; -#if defined(_OPENMP) - int tid = omp_get_thread_num(); -#else - int tid = 0; -#endif - bond_order_data *bo_jk; - - class PairReaxCOMP *pair_reax_ptr; - pair_reax_ptr = static_cast(system->pair_ptr); - class ThrData *thr = pair_reax_ptr->getFixOMP()->get_thr(tid); - - pair_reax_ptr->ev_setup_thr_proxy(0, 1, natoms, system->pair_ptr->eatom, - system->pair_ptr->vatom, nullptr, thr); - -#if defined(_OPENMP) -#pragma omp for schedule(guided) -#endif - for (i = 0; i < system->N; ++i) { - for (j = 0; j < nthreads; ++j) - workspace->CdDelta[i] += workspace->CdDeltaReduction[system->N*j+i]; - } - -#if defined(_OPENMP) -#pragma omp for schedule(dynamic,50) -#endif - for (j = 0; j < system->N; ++j) { - start_j = Start_Index(j, bonds); - end_j = End_Index(j, bonds); - - for (pk = start_j; pk < end_j; ++pk) { - bo_jk = &( bonds->select.bond_list[pk].bo_data ); - for (k = 0; k < nthreads; ++k) - bo_jk->Cdbo += bo_jk->CdboReduction[k]; - } - } - -// #pragma omp for schedule(guided) //(dynamic,50) -// for (i = 0; i < system->N; ++i) -// for (pj = Start_Index(i, bonds); pj < End_Index(i, bonds); ++pj) -// if (i < bonds->select.bond_list[pj].nbr) { -// if (control->virial == 0) -// Add_dBond_to_ForcesOMP( system, i, pj, workspace, lists ); -// else -// Add_dBond_to_Forces_NPTOMP(system, i, pj, data, workspace, lists ); -// } - - if (control->virial == 0) { - -#if defined(_OPENMP) -#pragma omp for schedule(dynamic,50) -#endif - for (i = 0; i < system->N; ++i) { - const int startj = Start_Index(i, bonds); - const int endj = End_Index(i, bonds); - for (pj = startj; pj < endj; ++pj) - if (i < bonds->select.bond_list[pj].nbr) - Add_dBond_to_ForcesOMP( system, i, pj, workspace, lists ); - } - - } else { - -#if defined(_OPENMP) -#pragma omp for schedule(dynamic,50) -#endif - for (i = 0; i < system->N; ++i) { - const int startj = Start_Index(i, bonds); - const int endj = End_Index(i, bonds); - for (pj = startj; pj < endj; ++pj) - if (i < bonds->select.bond_list[pj].nbr) - Add_dBond_to_Forces_NPTOMP(system, i, pj, data, workspace, lists ); - } - - } // if (virial == 0) - - pair_reax_ptr->reduce_thr_proxy(system->pair_ptr, 0, 1, thr); - -#if defined(_OPENMP) -#pragma omp for schedule(guided) -#endif - for (i = 0; i < system->N; ++i) { - for (j = 0; j < nthreads; ++j) - rvec_Add( workspace->f[i], workspace->forceReduction[system->N*j+i] ); - } - - -#if defined(_OPENMP) -#pragma omp for schedule(guided) -#endif - for (i = 0; i < totalReductionSize; i++) { - workspace->forceReduction[i][0] = 0; - workspace->forceReduction[i][1] = 0; - workspace->forceReduction[i][2] = 0; - workspace->CdDeltaReduction[i] = 0; - } - } // parallel region - - if (control->virial) - for (int i=0; i < nthreads; ++i) { - rvec_Add(data->my_ext_press, workspace->my_ext_pressReduction[i]); - workspace->my_ext_pressReduction[i][0] = 0; - workspace->my_ext_pressReduction[i][1] = 0; - workspace->my_ext_pressReduction[i][2] = 0; - } - -#ifdef OMP_TIMING - endTimeBase = MPI_Wtime(); - ompTimingData[COMPUTETFINDEX] += (endTimeBase-startTimeBase); -#endif -} - -/* ---------------------------------------------------------------------- */ - -void Validate_ListsOMP(reax_system *system, storage * /*workspace*/, reax_list **lists, - int step, int n, int N, int numH, MPI_Comm /*comm*/) -{ - int comp, Hindex; - reax_list *bonds, *hbonds; - double saferzone = system->saferzone; - -#if defined(_OPENMP) -#pragma omp parallel default(shared) private(comp,Hindex) -#endif - { - - /* bond list */ - if (N > 0) { - bonds = *lists + BONDS; - -#if defined(_OPENMP) -#pragma omp for schedule(guided) -#endif - for (int i = 0; i < N; ++i) { - system->my_atoms[i].num_bonds = MAX(Num_Entries(i,bonds)*2, MIN_BONDS); - - if (i < N-1) - comp = Start_Index(i+1, bonds); - else comp = bonds->num_intrs; - - if (End_Index(i, bonds) > comp) { - char errmsg[256]; - snprintf(errmsg, 256, "step%d-bondchk failed: i=%d end(i)=%d str(i+1)=%d\n", - step, i, End_Index(i,bonds), comp ); - system->error_ptr->one(FLERR,errmsg); - } - } - } - - - /* hbonds list */ - if (numH > 0) { - hbonds = *lists + HBONDS; - -#if defined(_OPENMP) -#pragma omp for schedule(guided) -#endif - for (int i = 0; i < n; ++i) { - Hindex = system->my_atoms[i].Hindex; - if (Hindex > -1) { - system->my_atoms[i].num_hbonds = - (int)(MAX(Num_Entries(Hindex,hbonds)*saferzone,system->minhbonds)); - - if (Hindex < numH-1) - comp = Start_Index(Hindex+1, hbonds); - else comp = hbonds->num_intrs; - - if (End_Index(Hindex, hbonds) > comp) { - char errmsg[256]; - snprintf(errmsg, 256, "step%d-hbondchk failed: H=%d end(H)=%d str(H+1)=%d\n", - step, Hindex, End_Index(Hindex,hbonds), comp ); - system->error_ptr->one(FLERR, errmsg); - } - } - } - } - - } // omp parallel -} - - -void Init_Forces_noQEq_OMP( reax_system *system, control_params *control, - simulation_data *data, storage *workspace, - reax_list **lists, output_controls * /* out_control */, - MPI_Comm comm) { -#ifdef OMP_TIMING - double startTimeBase, endTimeBase; - startTimeBase = MPI_Wtime(); -#endif - - int j, pj; - int start_i, end_i; - int type_i, type_j; - int ihb, jhb, ihb_top, jhb_top; - double cutoff; - single_body_parameters *sbp_i, *sbp_j; - two_body_parameters *twbp; - far_neighbor_data *nbr_pj; - reax_atom *atom_i, *atom_j; - reax_list *far_nbrs = *lists + FAR_NBRS; - reax_list *bonds = *lists + BONDS; - reax_list *hbonds = *lists + HBONDS; - int num_bonds = 0; - int num_hbonds = 0; - int btop_i = 0; - - // We will use CdDeltaReduction as a temporary (double) buffer to accumulate total_bond_order - // This is safe because CdDeltaReduction is currently zeroed and its accumulation doesn't start until BondsOMP() - double * tmp_bond_order = workspace->CdDeltaReduction; - - // We do the same with forceReduction as a temporary (rvec) buffer to accumulate dDeltap_self - // This is safe because forceReduction is currently zeroed and its accumulation does start until Hydrogen_BondsOMP() - rvec * tmp_ddelta = workspace->forceReduction; - - /* uncorrected bond orders */ - cutoff = control->bond_cut; - -#if defined(_OPENMP) -#pragma omp parallel default(shared) \ - private(atom_i, type_i, start_i, end_i, sbp_i, btop_i, ihb, ihb_top, \ - atom_j, type_j, pj, sbp_j, nbr_pj, jhb, twbp) -#endif - { - - int nthreads = control->nthreads; -#if defined(_OPENMP) - int tid = omp_get_thread_num(); -#else - int tid = 0; -#endif - long reductionOffset = (bigint)system->N * tid; - long totalReductionSize = (bigint)system->N * nthreads; - -#if defined(_OPENMP) -#pragma omp for schedule(dynamic,50) reduction(+:num_bonds) -#endif - for (int i = 0; i < system->N; ++i) { - atom_i = &(system->my_atoms[i]); - type_i = atom_i->type; - sbp_i = &(system->reax_param.sbp[type_i]); - - start_i = Start_Index(i, far_nbrs); - end_i = End_Index(i, far_nbrs); - - for (pj = start_i; pj < end_i; ++pj) { - nbr_pj = &( far_nbrs->select.far_nbr_list[pj] ); - if (nbr_pj->d <= cutoff) { - int j = nbr_pj->nbr; - atom_j = &(system->my_atoms[j]); - type_j = atom_j->type; - sbp_j = &(system->reax_param.sbp[type_j]); - twbp = &(system->reax_param.tbp[type_i][type_j]); - -// #pragma omp critical -// { -// btop_i = End_Index(i, bonds); -// if (BOp(workspace, bonds, control->bo_cut, i, btop_i, nbr_pj, sbp_i, sbp_j, twbp)) { -// num_bonds++; -// btop_i++; -// Set_End_Index(i, btop_i, bonds); -// } - -// } - - // Trying to minimize time spent in critical section by moving initial part of BOp() - // outside of critical section. - - // Start top portion of BOp() - double C12, C34, C56; - double BO, BO_s, BO_pi, BO_pi2; - double bo_cut = control->bo_cut; - - if (sbp_i->r_s > 0.0 && sbp_j->r_s > 0.0) { - C12 = twbp->p_bo1 * pow( nbr_pj->d / twbp->r_s, twbp->p_bo2 ); - BO_s = (1.0 + bo_cut) * exp( C12 ); - } - else BO_s = C12 = 0.0; - - if (sbp_i->r_pi > 0.0 && sbp_j->r_pi > 0.0) { - C34 = twbp->p_bo3 * pow( nbr_pj->d / twbp->r_p, twbp->p_bo4 ); - BO_pi = exp( C34 ); - } - else BO_pi = C34 = 0.0; - - if (sbp_i->r_pi_pi > 0.0 && sbp_j->r_pi_pi > 0.0) { - C56 = twbp->p_bo5 * pow( nbr_pj->d / twbp->r_pp, twbp->p_bo6 ); - BO_pi2= exp( C56 ); - } - else BO_pi2 = C56 = 0.0; - - /* Initially BO values are the uncorrected ones, page 1 */ - BO = BO_s + BO_pi + BO_pi2; - // End top portion of BOp() - - if (BO >= bo_cut) { - int btop_j; - - // Update indices in critical section -#if defined(_OPENMP) -#pragma omp critical -#endif - { - btop_i = End_Index( i, bonds ); - btop_j = End_Index( j, bonds ); - Set_End_Index( j, btop_j+1, bonds ); - Set_End_Index( i, btop_i+1, bonds ); - } // omp critical - - // Finish remaining BOp() work - BOp_OMP(workspace, bonds, bo_cut, - i , btop_i, nbr_pj, sbp_i, sbp_j, twbp, btop_j, - C12, C34, C56, BO, BO_s, BO_pi, BO_pi2); - - bond_data * ibond = &(bonds->select.bond_list[btop_i]); - bond_order_data * bo_ij = &(ibond->bo_data); - - bond_data * jbond = &(bonds->select.bond_list[btop_j]); - bond_order_data * bo_ji = &(jbond->bo_data); - - workspace->total_bond_order[i] += bo_ij->BO; - tmp_bond_order[reductionOffset + j] += bo_ji->BO; - - rvec_Add(workspace->dDeltap_self[i], bo_ij->dBOp); - rvec_Add(tmp_ddelta[reductionOffset + j], bo_ji->dBOp); - - btop_i++; - num_bonds++; - } // if (BO>=bo_cut) - - } // if (cutoff) - - } // for (pj) - } // for (i) - - // Need to wait for all indices and tmp arrays accumulated. -#if defined(_OPENMP) -#pragma omp barrier -#endif - -#if defined(_OPENMP) -#pragma omp for schedule(dynamic,50) -#endif - for (int i=0; iN; i++) - for (int t=0; tN + i; - workspace->dDeltap_self[i][0] += tmp_ddelta[indx][0]; - workspace->dDeltap_self[i][1] += tmp_ddelta[indx][1]; - workspace->dDeltap_self[i][2] += tmp_ddelta[indx][2]; - workspace->total_bond_order[i] += tmp_bond_order[indx]; - } - - /* hydrogen bond list */ - if (control->hbond_cut > 0) { - cutoff = control->hbond_cut; - -#if defined(_OPENMP) -#pragma omp for schedule(dynamic,50) reduction(+ : num_hbonds) -#endif - for (int i = 0; i < system->n; ++i) { - atom_i = &(system->my_atoms[i]); - type_i = atom_i->type; - sbp_i = &(system->reax_param.sbp[type_i]); - ihb = sbp_i->p_hbond; - -#if defined(_OPENMP) -#pragma omp critical -#endif - { - - if (ihb == 1 || ihb == 2) { - start_i = Start_Index(i, far_nbrs); - end_i = End_Index(i, far_nbrs); - - for (pj = start_i; pj < end_i; ++pj) { - nbr_pj = &( far_nbrs->select.far_nbr_list[pj] ); - j = nbr_pj->nbr; - atom_j = &(system->my_atoms[j]); - type_j = atom_j->type; - if (type_j < 0) continue; - sbp_j = &(system->reax_param.sbp[type_j]); - jhb = sbp_j->p_hbond; - - if (nbr_pj->d <= control->hbond_cut) { - int iflag = 0; - int jflag = 0; - - if (ihb==1 && jhb==2) iflag = 1; - else if (jn && ihb == 2 && jhb == 1) jflag = 1; - - if (iflag || jflag) { - if (iflag) { - ihb_top = End_Index(atom_i->Hindex, hbonds); - Set_End_Index(atom_i->Hindex, ihb_top+1, hbonds); - } else if (jflag) { - jhb_top = End_Index(atom_j->Hindex, hbonds); - Set_End_Index(atom_j->Hindex, jhb_top+1, hbonds); - } - - if (iflag) { - hbonds->select.hbond_list[ihb_top].nbr = j; - hbonds->select.hbond_list[ihb_top].scl = 1; - hbonds->select.hbond_list[ihb_top].ptr = nbr_pj; - } else if (jflag) { - hbonds->select.hbond_list[jhb_top].nbr = i; - hbonds->select.hbond_list[jhb_top].scl = -1; - hbonds->select.hbond_list[jhb_top].ptr = nbr_pj; - } - - num_hbonds++; - } // if (iflag || jflag) - - } - } - } - - } // omp critical - } - - } // if (control->hbond > 0) - - // Zero buffers for others to use as intended. -#if defined(_OPENMP) -#pragma omp for schedule(guided) -#endif - for (int i=0; irealloc.num_bonds = num_bonds; - workspace->realloc.num_hbonds = num_hbonds; - - Validate_ListsOMP( system, workspace, lists, data->step, - system->n, system->N, system->numH, comm ); - -#ifdef OMP_TIMING - endTimeBase = MPI_Wtime(); - ompTimingData[COMPUTEIFINDEX] += (endTimeBase-startTimeBase); -#endif -} - -/* ---------------------------------------------------------------------- */ - -void Compute_ForcesOMP( reax_system *system, control_params *control, - simulation_data *data, storage *workspace, - reax_list **lists, output_controls *out_control, - mpi_datatypes *mpi_data ) -{ - MPI_Comm comm = mpi_data->world; - - // Init Forces - Init_Forces_noQEq_OMP( system, control, data, workspace, - lists, out_control, comm ); - - // Bonded Interactions - Compute_Bonded_ForcesOMP( system, control, data, workspace, - lists, out_control, mpi_data->world ); - - // Nonbonded Interactions - Compute_NonBonded_ForcesOMP( system, control, data, workspace, - lists, out_control, mpi_data->world ); - - // Total Force - Compute_Total_ForceOMP( system, control, data, workspace, lists, mpi_data ); -} diff --git a/src/OPENMP/reaxc_forces_omp.h b/src/OPENMP/reaxc_forces_omp.h deleted file mode 100644 index c42aed1282..0000000000 --- a/src/OPENMP/reaxc_forces_omp.h +++ /dev/null @@ -1,37 +0,0 @@ -/*---------------------------------------------------------------------- - PuReMD - Purdue ReaxFF Molecular Dynamics Program - Website: https://www.cs.purdue.edu/puremd - - Copyright (2010) Purdue University - - Contributing authors: - H. M. Aktulga, J. Fogarty, S. Pandit, A. Grama - Corresponding author: - Hasan Metin Aktulga, Michigan State University, hma@cse.msu.edu - - Please cite the related publication: - H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama, - "Parallel Reactive Molecular Dynamics: Numerical Methods and - Algorithmic Techniques", Parallel Computing, 38 (4-5), 245-259 - - This program is free software; you can redistribute it and/or - modify it under the terms of the GNU General Public License as - published by the Free Software Foundation; either version 2 of - the License, or (at your option) any later version. - - This program is distributed in the hope that it will be useful, - but WITHOUT ANY WARRANTY; without even the implied warranty of - MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. - See the GNU General Public License for more details: - . - ----------------------------------------------------------------------*/ - -#ifndef __FORCES_OMP_H_ -#define __FORCES_OMP_H_ - -#include "reaxc_types.h" - -void Init_Force_FunctionsOMP(control_params *); -void Compute_ForcesOMP(reax_system *, control_params *, simulation_data *, storage *, reax_list **, - output_controls *, mpi_datatypes *); -#endif diff --git a/src/OPENMP/reaxc_hydrogen_bonds_omp.cpp b/src/OPENMP/reaxc_hydrogen_bonds_omp.cpp deleted file mode 100644 index 7701063ebf..0000000000 --- a/src/OPENMP/reaxc_hydrogen_bonds_omp.cpp +++ /dev/null @@ -1,251 +0,0 @@ -// clang-format off -/*---------------------------------------------------------------------- - PuReMD - Purdue ReaxFF Molecular Dynamics Program - Website: https://www.cs.purdue.edu/puremd - - Copyright (2010) Purdue University - - Contributing authors: - H. M. Aktulga, J. Fogarty, S. Pandit, A. Grama - Corresponding author: - Hasan Metin Aktulga, Michigan State University, hma@cse.msu.edu - - Please cite the related publication: - H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama, - "Parallel Reactive Molecular Dynamics: Numerical Methods and - Algorithmic Techniques", Parallel Computing, 38 (4-5), 245-259 - - This program is free software; you can redistribute it and/or - modify it under the terms of the GNU General Public License as - published by the Free Software Foundation; either version 2 of - the License, or (at your option) any later version. - - This program is distributed in the hope that it will be useful, - but WITHOUT ANY WARRANTY; without even the implied warranty of - MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. - See the GNU General Public License for more details: - . - ----------------------------------------------------------------------*/ - -#include "reaxc_hydrogen_bonds_omp.h" - -#include "fix_omp.h" -#include "pair_reaxc_omp.h" -#include "reaxc_defs.h" -#include "reaxc_list.h" -#include "reaxc_valence_angles.h" // To access Calculate_Theta() -#include "reaxc_valence_angles_omp.h" // To access Calculate_dCos_ThetaOMP() -#include "reaxc_vector.h" - -#include -#include - -#if defined(_OPENMP) -#include -#endif - -using namespace LAMMPS_NS; - -/* ---------------------------------------------------------------------- */ - -void Hydrogen_BondsOMP( reax_system *system, control_params *control, - simulation_data *data, storage *workspace, - reax_list **lists, output_controls * /* out_control */) -{ -#ifdef OMP_TIMING - double endTimeBase, startTimeBase; - startTimeBase = MPI_Wtime(); -#endif - - const int nthreads = control->nthreads; - -#if defined(_OPENMP) -#pragma omp parallel default(shared) //LMP_DEFAULT_NONE -#endif - { - int i, j, k, pi, pk; - int type_i, type_j, type_k; - int start_j, end_j, hb_start_j, hb_end_j; - int hblist[MAX_BONDS]; - int itr, top; - int num_hb_intrs = 0; - ivec rel_jk; - double r_jk, theta, cos_theta, sin_xhz4, cos_xhz1, sin_theta2; - double e_hb, e_hb_thr = 0.0, exp_hb2, exp_hb3, CEhb1, CEhb2, CEhb3; - rvec dcos_theta_di, dcos_theta_dj, dcos_theta_dk; - rvec dvec_jk, force, ext_press; - hbond_parameters *hbp; - bond_order_data *bo_ij; - bond_data *pbond_ij; - far_neighbor_data *nbr_jk; - reax_list *bonds, *hbonds; - bond_data *bond_list; - hbond_data *hbond_list; - - // tally variables - double fi_tmp[3], fk_tmp[3], delij[3], delkj[3]; - - bonds = (*lists) + BONDS; - bond_list = bonds->select.bond_list; - hbonds = (*lists) + HBONDS; - hbond_list = hbonds->select.hbond_list; - - int natoms = system->n; -#if defined(_OPENMP) - int tid = omp_get_thread_num(); -#else - int tid = 0; -#endif - const int idelta = 1 + natoms/nthreads; - int ifrom = tid*idelta; - int ito = ((ifrom + idelta) > natoms) ? natoms : ifrom + idelta; - - long reductionOffset = (system->N * tid); - - class PairReaxCOMP *pair_reax_ptr; - pair_reax_ptr = static_cast(system->pair_ptr); - - class ThrData *thr = pair_reax_ptr->getFixOMP()->get_thr(tid); - - /* loops below discover the Hydrogen bonds between i-j-k triplets. - here j is H atom and there has to be some bond between i and j. - Hydrogen bond is between j and k. - so in this function i->X, j->H, k->Z when we map - variables onto the ones in the handout.*/ - // for (j = 0; j < system->n; ++j) - for (j = ifrom; j < ito; ++j) { - /* j has to be of type H */ - if (system->reax_param.sbp[system->my_atoms[j].type].p_hbond == 1) { - /*set j's variables */ - type_j = system->my_atoms[j].type; - start_j = Start_Index(j, bonds); - end_j = End_Index(j, bonds); - hb_start_j = Start_Index( system->my_atoms[j].Hindex, hbonds ); - hb_end_j = End_Index( system->my_atoms[j].Hindex, hbonds ); - if (type_j < 0) continue; - - top = 0; - for (pi = start_j; pi < end_j; ++pi) { - pbond_ij = &( bond_list[pi] ); - i = pbond_ij->nbr; - type_i = system->my_atoms[i].type; - if (type_i < 0) continue; - bo_ij = &(pbond_ij->bo_data); - - if ( system->reax_param.sbp[type_i].p_hbond == 2 && - bo_ij->BO >= HB_THRESHOLD ) - hblist[top++] = pi; - } - - for (pk = hb_start_j; pk < hb_end_j; ++pk) { - /* set k's varibles */ - k = hbond_list[pk].nbr; - type_k = system->my_atoms[k].type; - if (type_k < 0) continue; - nbr_jk = hbond_list[pk].ptr; - r_jk = nbr_jk->d; - rvec_Scale( dvec_jk, hbond_list[pk].scl, nbr_jk->dvec ); - - for (itr = 0; itr < top; ++itr) { - pi = hblist[itr]; - pbond_ij = &( bonds->select.bond_list[pi] ); - i = pbond_ij->nbr; - - if (system->my_atoms[i].orig_id != system->my_atoms[k].orig_id) { - bo_ij = &(pbond_ij->bo_data); - type_i = system->my_atoms[i].type; - if (type_i < 0) continue; - hbp = &(system->reax_param.hbp[ type_i ][ type_j ][ type_k ]); - ++num_hb_intrs; - - Calculate_Theta( pbond_ij->dvec, pbond_ij->d, dvec_jk, r_jk, - &theta, &cos_theta ); - /* the derivative of cos(theta) */ - Calculate_dCos_ThetaOMP( pbond_ij->dvec, pbond_ij->d, dvec_jk, r_jk, - &dcos_theta_di, &dcos_theta_dj, - &dcos_theta_dk ); - - /* hydrogen bond energy*/ - sin_theta2 = sin( theta/2.0 ); - sin_xhz4 = SQR(sin_theta2); - sin_xhz4 *= sin_xhz4; - cos_xhz1 = ( 1.0 - cos_theta ); - exp_hb2 = exp( -hbp->p_hb2 * bo_ij->BO ); - exp_hb3 = exp( -hbp->p_hb3 * ( hbp->r0_hb / r_jk + - r_jk / hbp->r0_hb - 2.0 ) ); - - e_hb_thr += e_hb = hbp->p_hb1 * (1.0 - exp_hb2) * exp_hb3 * sin_xhz4; - - CEhb1 = hbp->p_hb1 * hbp->p_hb2 * exp_hb2 * exp_hb3 * sin_xhz4; - CEhb2 = -hbp->p_hb1/2.0 * (1.0 - exp_hb2) * exp_hb3 * cos_xhz1; - CEhb3 = -hbp->p_hb3 * - (-hbp->r0_hb / SQR(r_jk) + 1.0 / hbp->r0_hb) * e_hb; - - /* hydrogen bond forces */ - bo_ij->Cdbo += CEhb1; // dbo term - - if (control->virial == 0) { - // dcos terms - rvec_ScaledAdd(workspace->forceReduction[reductionOffset+i], +CEhb2, dcos_theta_di ); - rvec_ScaledAdd(workspace->forceReduction[reductionOffset+j], +CEhb2, dcos_theta_dj ); - rvec_ScaledAdd(workspace->forceReduction[reductionOffset+k], +CEhb2, dcos_theta_dk ); - // dr terms - rvec_ScaledAdd(workspace->forceReduction[reductionOffset+j], -CEhb3/r_jk, dvec_jk ); - rvec_ScaledAdd(workspace->forceReduction[reductionOffset+k], +CEhb3/r_jk, dvec_jk ); - } - else { - /* for pressure coupling, terms that are not related to bond order - derivatives are added directly into pressure vector/tensor */ - rvec_Scale( force, +CEhb2, dcos_theta_di ); // dcos terms - rvec_Add(workspace->forceReduction[reductionOffset+i], force ); - rvec_iMultiply( ext_press, pbond_ij->rel_box, force ); - rvec_ScaledAdd( workspace->my_ext_pressReduction[tid],1.0, ext_press ); - - rvec_ScaledAdd(workspace->forceReduction[reductionOffset+j], +CEhb2, dcos_theta_dj ); - - ivec_Scale( rel_jk, hbond_list[pk].scl, nbr_jk->rel_box ); - rvec_Scale( force, +CEhb2, dcos_theta_dk ); - rvec_Add(workspace->forceReduction[reductionOffset+k], force ); - rvec_iMultiply( ext_press, rel_jk, force ); - rvec_ScaledAdd( workspace->my_ext_pressReduction[tid],1.0, ext_press ); - // dr terms - rvec_ScaledAdd(workspace->forceReduction[reductionOffset+j],-CEhb3/r_jk, dvec_jk ); - - rvec_Scale( force, CEhb3/r_jk, dvec_jk ); - rvec_Add(workspace->forceReduction[reductionOffset+k], force ); - rvec_iMultiply( ext_press, rel_jk, force ); - rvec_ScaledAdd( workspace->my_ext_pressReduction[tid],1.0, ext_press ); - } - - /* tally into per-atom virials */ - if (system->pair_ptr->vflag_atom || system->pair_ptr->evflag) { - rvec_ScaledSum( delij, 1., system->my_atoms[j].x, - -1., system->my_atoms[i].x ); - rvec_ScaledSum( delkj, 1., system->my_atoms[j].x, - -1., system->my_atoms[k].x ); - - rvec_Scale(fi_tmp, CEhb2, dcos_theta_di); - rvec_Scale(fk_tmp, CEhb2, dcos_theta_dk); - rvec_ScaledAdd(fk_tmp, CEhb3/r_jk, dvec_jk); - - pair_reax_ptr->ev_tally3_thr_proxy(system->pair_ptr,i,j,k,e_hb,0.0,fi_tmp,fk_tmp,delij,delkj,thr); - } - } - } - } - - } - } -#if defined(_OPENMP) -#pragma omp critical -#endif - { - data->my_en.e_hb += e_hb_thr; - } -} - -#ifdef OMP_TIMING - endTimeBase = MPI_Wtime(); - ompTimingData[COMPUTEHBONDSINDEX] += (endTimeBase-startTimeBase); -#endif -} diff --git a/src/OPENMP/reaxc_hydrogen_bonds_omp.h b/src/OPENMP/reaxc_hydrogen_bonds_omp.h deleted file mode 100644 index 3703b09058..0000000000 --- a/src/OPENMP/reaxc_hydrogen_bonds_omp.h +++ /dev/null @@ -1,37 +0,0 @@ -/*---------------------------------------------------------------------- - PuReMD - Purdue ReaxFF Molecular Dynamics Program - Website: https://www.cs.purdue.edu/puremd - - Copyright (2010) Purdue University - - Contributing authors: - H. M. Aktulga, J. Fogarty, S. Pandit, A. Grama - Corresponding author: - Hasan Metin Aktulga, Michigan State University, hma@cse.msu.edu - - Please cite the related publication: - H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama, - "Parallel Reactive Molecular Dynamics: Numerical Methods and - Algorithmic Techniques", Parallel Computing, 38 (4-5), 245-259 - - This program is free software; you can redistribute it and/or - modify it under the terms of the GNU General Public License as - published by the Free Software Foundation; either version 2 of - the License, or (at your option) any later version. - - This program is distributed in the hope that it will be useful, - but WITHOUT ANY WARRANTY; without even the implied warranty of - MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. - See the GNU General Public License for more details: - . - ----------------------------------------------------------------------*/ - -#ifndef __HBONDS_OMP_H_ -#define __HBONDS_OMP_H_ - -#include "reaxc_types.h" - -void Hydrogen_BondsOMP(reax_system *, control_params *, simulation_data *, storage *, reax_list **, - output_controls *); - -#endif diff --git a/src/OPENMP/reaxc_init_md_omp.cpp b/src/OPENMP/reaxc_init_md_omp.cpp deleted file mode 100644 index b1c6b5e3c6..0000000000 --- a/src/OPENMP/reaxc_init_md_omp.cpp +++ /dev/null @@ -1,159 +0,0 @@ -// clang-format off -/*---------------------------------------------------------------------- - PuReMD - Purdue ReaxFF Molecular Dynamics Program - Website: https://www.cs.purdue.edu/puremd - - Copyright (2010) Purdue University - - Contributing authors: - H. M. Aktulga, J. Fogarty, S. Pandit, A. Grama - Corresponding author: - Hasan Metin Aktulga, Michigan State University, hma@cse.msu.edu - - Please cite the related publication: - H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama, - "Parallel Reactive Molecular Dynamics: Numerical Methods and - Algorithmic Techniques", Parallel Computing, 38 (4-5), 245-259 - - This program is free software; you can redistribute it and/or - modify it under the terms of the GNU General Public License as - published by the Free Software Foundation; either version 2 of - the License, or (at your option) any later version. - - This program is distributed in the hope that it will be useful, - but WITHOUT ANY WARRANTY; without even the implied warranty of - MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. - See the GNU General Public License for more details: - . - ----------------------------------------------------------------------*/ - -#include "reaxc_init_md_omp.h" - -#include "reaxc_defs.h" -#include "reaxc_forces.h" -#include "reaxc_forces_omp.h" -#include "reaxc_io_tools.h" -#include "reaxc_list.h" -#include "reaxc_lookup.h" -#include "reaxc_tool_box.h" -#include "error.h" -#include "fmt/format.h" - -#include - -// Functions defined in reaxc_init_md.cpp -extern int Init_MPI_Datatypes(reax_system*, storage*, mpi_datatypes*, MPI_Comm, char*); -extern int Init_System(reax_system*, control_params*, char*); -extern int Init_Simulation_Data(reax_system*, control_params*, simulation_data*, char*); -extern int Init_Workspace(reax_system*, control_params*, storage*, char*); - -/* ---------------------------------------------------------------------- */ - -int Init_ListsOMP(reax_system *system, control_params *control, - simulation_data * /* data */, storage * /* workspace */, - reax_list **lists, mpi_datatypes * /* mpi_data */, char * /* msg */) -{ - int i, total_hbonds, total_bonds, bond_cap, num_3body, cap_3body, Htop; - int *hb_top, *bond_top; - - int mincap = system->mincap; - double safezone = system->safezone; - double saferzone = system->saferzone; - LAMMPS_NS::Error *error = system->error_ptr; - - bond_top = (int*) calloc(system->total_cap, sizeof(int)); - hb_top = (int*) calloc(system->local_cap, sizeof(int)); - Estimate_Storages(system, control, lists, - &Htop, hb_top, bond_top, &num_3body); - - if (control->hbond_cut > 0) { - /* init H indexes */ - total_hbonds = 0; - for (i = 0; i < system->n; ++i) { - system->my_atoms[i].num_hbonds = hb_top[i]; - total_hbonds += hb_top[i]; - } - total_hbonds = (int)(MAX(total_hbonds*saferzone,mincap*system->minhbonds)); - - if (!Make_List(system->Hcap, total_hbonds, TYP_HBOND, - *lists+HBONDS)) { - error->one(FLERR, "Not enough space for hbonds list. Terminating!"); - } - } - - total_bonds = 0; - for (i = 0; i < system->N; ++i) { - system->my_atoms[i].num_bonds = bond_top[i]; - total_bonds += bond_top[i]; - } - bond_cap = (int)(MAX(total_bonds*safezone, mincap*MIN_BONDS)); - - if (!Make_List(system->total_cap, bond_cap, TYP_BOND, - *lists+BONDS)) { - error->one(FLERR, "Not enough space for bonds list. Terminating!\n"); - } - - int nthreads = control->nthreads; - reax_list *bonds = (*lists)+BONDS; - - for (i = 0; i < bonds->num_intrs; ++i) - bonds->select.bond_list[i].bo_data.CdboReduction = - (double*) smalloc(error, sizeof(double)*nthreads, "CdboReduction"); - - /* 3bodies list */ - cap_3body = (int)(MAX(num_3body*safezone, MIN_3BODIES)); - if (!Make_List(bond_cap, cap_3body, TYP_THREE_BODY, - *lists+THREE_BODIES)) { - - error->one(FLERR, "Problem in initializing angles list. Terminating!"); - } - - free(hb_top); - free(bond_top); - - return REAXC_SUCCESS; -} - -/* ---------------------------------------------------------------------- */ - -// The only difference with the MPI-only function is calls to Init_ListsOMP and Init_Force_FunctionsOMP(). -void InitializeOMP(reax_system *system, control_params *control, - simulation_data *data, storage *workspace, - reax_list **lists, output_controls *out_control, - mpi_datatypes *mpi_data, MPI_Comm comm) -{ - char msg[MAX_STR]; - LAMMPS_NS::Error *error = system->error_ptr; - - if (Init_MPI_Datatypes(system,workspace,mpi_data,comm,msg) == FAILURE) - error->one(FLERR,"init_mpi_datatypes: could not create datatypes. " - "Mpi_data could not be initialized! Terminating."); - - if (Init_System(system,control,msg) == FAILURE) - error->one(FLERR,"Error on: {}. System could not be " - "initialized! Terminating.",msg); - - if (Init_Simulation_Data(system,control,data,msg) == FAILURE) - error->one(FLERR,"Error on: {}. Sim_data could not be " - "initialized! Terminating.",msg); - - if (Init_Workspace(system,control,workspace,msg) == FAILURE) - error->one(FLERR,"init_workspace: not enough memory. " - "Workspace could not be initialized. Terminating."); - - if (Init_ListsOMP(system,control,data,workspace,lists,mpi_data,msg) == FAILURE) - error->one(FLERR,"Error on: {}. System could not be " - "initialized. Terminating.",msg); - - if (Init_Output_Files(system,control,out_control,mpi_data,msg)== FAILURE) - error->one(FLERR,"Error on: {}. Could not open output files! " - "Terminating.",msg); - - if (control->tabulate) - if (Init_Lookup_Tables(system,control,workspace,mpi_data,msg) == FAILURE) - error->one(FLERR,"Error on: {}. Could not create lookup " - "table. Terminating.",msg); - - Init_Force_FunctionsOMP(control); -} - diff --git a/src/OPENMP/reaxc_init_md_omp.h b/src/OPENMP/reaxc_init_md_omp.h deleted file mode 100644 index c4292ae4c0..0000000000 --- a/src/OPENMP/reaxc_init_md_omp.h +++ /dev/null @@ -1,38 +0,0 @@ -/*---------------------------------------------------------------------- - PuReMD - Purdue ReaxFF Molecular Dynamics Program - Website: https://www.cs.purdue.edu/puremd - - Copyright (2010) Purdue University - - Contributing authors: - H. M. Aktulga, J. Fogarty, S. Pandit, A. Grama - Corresponding author: - Hasan Metin Aktulga, Michigan State University, hma@cse.msu.edu - - Please cite the related publication: - H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama, - "Parallel Reactive Molecular Dynamics: Numerical Methods and - Algorithmic Techniques", Parallel Computing, 38 (4-5), 245-259 - - This program is free software; you can redistribute it and/or - modify it under the terms of the GNU General Public License as - published by the Free Software Foundation; either version 2 of - the License, or (at your option) any later version. - - This program is distributed in the hope that it will be useful, - but WITHOUT ANY WARRANTY; without even the implied warranty of - MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. - See the GNU General Public License for more details: - . - ----------------------------------------------------------------------*/ - -#ifndef __INIT_MD_OMP_H_ -#define __INIT_MD_OMP_H_ - -#include "reaxc_types.h" - -#include - -void InitializeOMP(reax_system *, control_params *, simulation_data *, storage *, reax_list **, - output_controls *, mpi_datatypes *, MPI_Comm); -#endif diff --git a/src/OPENMP/reaxc_multi_body_omp.cpp b/src/OPENMP/reaxc_multi_body_omp.cpp deleted file mode 100644 index d42a203044..0000000000 --- a/src/OPENMP/reaxc_multi_body_omp.cpp +++ /dev/null @@ -1,292 +0,0 @@ -// clang-format off -/*---------------------------------------------------------------------- - PuReMD - Purdue ReaxFF Molecular Dynamics Program - Website: https://www.cs.purdue.edu/puremd - - Copyright (2010) Purdue University - - Contributing authors: - H. M. Aktulga, J. Fogarty, S. Pandit, A. Grama - Corresponding author: - Hasan Metin Aktulga, Michigan State University, hma@cse.msu.edu - - Please cite the related publication: - H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama, - "Parallel Reactive Molecular Dynamics: Numerical Methods and - Algorithmic Techniques", Parallel Computing, 38 (4-5), 245-259 - - This program is free software; you can redistribute it and/or - modify it under the terms of the GNU General Public License as - published by the Free Software Foundation; either version 2 of - the License, or (at your option) any later version. - - This program is distributed in the hope that it will be useful, - but WITHOUT ANY WARRANTY; without even the implied warranty of - MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. - See the GNU General Public License for more details: - . - ----------------------------------------------------------------------*/ - -#include "reaxc_multi_body_omp.h" - -#include "fix_omp.h" -#include "pair_reaxc_omp.h" - -#include "reaxc_defs.h" -#include "reaxc_list.h" - -#include -#include - -#if defined(_OPENMP) -#include -#endif - -using namespace LAMMPS_NS; - -/* ---------------------------------------------------------------------- */ - -void Atom_EnergyOMP( reax_system *system, control_params * /* control */, - simulation_data *data, storage *workspace, reax_list **lists, - output_controls * /* out_control */) -{ -#ifdef OMP_TIMING - double endTimeBase, startTimeBase; - startTimeBase = MPI_Wtime(); -#endif - - /* Initialize parameters */ - const double p_lp3 = system->reax_param.gp.l[5]; - const double p_ovun3 = system->reax_param.gp.l[32]; - const double p_ovun4 = system->reax_param.gp.l[31]; - const double p_ovun6 = system->reax_param.gp.l[6]; - const double p_ovun7 = system->reax_param.gp.l[8]; - const double p_ovun8 = system->reax_param.gp.l[9]; - - reax_list *bonds = (*lists) + BONDS; - - double total_Elp = 0.0; - double total_Eun = 0.0; - double total_Eov = 0.0; - -#if defined(_OPENMP) -#pragma omp parallel default(shared) reduction(+:total_Elp, total_Eun, total_Eov) -#endif -{ - int i, j, pj, type_i, type_j; - double Delta_lpcorr, dfvl; - double e_lp, expvd2, inv_expvd2, dElp, CElp, DlpVi; - double e_lph, Di, vov3, deahu2dbo, deahu2dsbo; - double e_ov, CEover1, CEover2, CEover3, CEover4; - double exp_ovun1, exp_ovun2, sum_ovun1, sum_ovun2; - double exp_ovun2n, exp_ovun6, exp_ovun8; - double inv_exp_ovun1, inv_exp_ovun2, inv_exp_ovun2n, inv_exp_ovun8; - double e_un, CEunder1, CEunder2, CEunder3, CEunder4; - double eng_tmp; - double p_lp2, p_ovun2, p_ovun5; - int numbonds; - - single_body_parameters *sbp_i; - two_body_parameters *twbp; - bond_data *pbond; - bond_order_data *bo_ij; - -#if defined(_OPENMP) - int tid = omp_get_thread_num(); -#else - int tid = 0; -#endif - - long reductionOffset = (system->N * tid); - class PairReaxCOMP *pair_reax_ptr; - pair_reax_ptr = static_cast(system->pair_ptr); - class ThrData *thr = pair_reax_ptr->getFixOMP()->get_thr(tid); - -#if defined(_OPENMP) -#pragma omp for schedule(guided) -#endif - for ( i = 0; i < system->n; ++i) { - type_i = system->my_atoms[i].type; - if (type_i < 0) continue; - sbp_i = &(system->reax_param.sbp[ type_i ]); - - /* lone-pair Energy */ - p_lp2 = sbp_i->p_lp2; - expvd2 = exp( -75 * workspace->Delta_lp[i] ); - inv_expvd2 = 1. / (1. + expvd2 ); - - numbonds = 0; - e_lp = 0.0; - for (pj = Start_Index(i, bonds); pj < End_Index(i, bonds); ++pj) - numbonds ++; - - /* calculate the energy */ - if (numbonds > 0) - total_Elp += e_lp = - p_lp2 * workspace->Delta_lp[i] * inv_expvd2; - - dElp = p_lp2 * inv_expvd2 + - 75 * p_lp2 * workspace->Delta_lp[i] * expvd2 * SQR(inv_expvd2); - CElp = dElp * workspace->dDelta_lp[i]; - - if (numbonds > 0) workspace->CdDelta[i] += CElp; // lp - 1st term - - /* tally into per-atom energy */ - if (system->pair_ptr->evflag) - pair_reax_ptr->ev_tally_thr_proxy(system->pair_ptr, i, i, system->n, 1, - e_lp, 0.0, 0.0, 0.0, 0.0, 0.0, thr); - - /* correction for C2 */ - if (p_lp3 > 0.001 && !strcmp(system->reax_param.sbp[type_i].name, "C")) - for (pj = Start_Index(i, bonds); pj < End_Index(i, bonds); ++pj) { - j = bonds->select.bond_list[pj].nbr; - type_j = system->my_atoms[j].type; - if (type_j < 0) continue; - - if (!strcmp( system->reax_param.sbp[type_j].name, "C" )) { - twbp = &( system->reax_param.tbp[type_i][type_j]); - bo_ij = &( bonds->select.bond_list[pj].bo_data ); - Di = workspace->Delta[i]; - vov3 = bo_ij->BO - Di - 0.040*pow(Di, 4.); - - if (vov3 > 3.) { - total_Elp += e_lph = p_lp3 * SQR(vov3-3.0); - - deahu2dbo = 2.*p_lp3*(vov3 - 3.); - deahu2dsbo = 2.*p_lp3*(vov3 - 3.)*(-1. - 0.16*pow(Di, 3.)); - - bo_ij->Cdbo += deahu2dbo; - workspace->CdDelta[i] += deahu2dsbo; - - /* tally into per-atom energy */ - if (system->pair_ptr->evflag) - pair_reax_ptr->ev_tally_thr_proxy(system->pair_ptr, i, j, system->n, 1, - e_lph, 0.0, 0.0, 0.0, 0.0, 0.0, thr); - } - } - } - } -#if defined(_OPENMP) -#pragma omp barrier -#pragma omp for schedule(guided) -#endif - for (i = 0; i < system->n; ++i) { - type_i = system->my_atoms[i].type; - if (type_i < 0) continue; - sbp_i = &(system->reax_param.sbp[ type_i ]); - - /* over-coordination energy */ - if (sbp_i->mass > 21.0) - dfvl = 0.0; - else dfvl = 1.0; // only for 1st-row elements - - p_ovun2 = sbp_i->p_ovun2; - sum_ovun1 = sum_ovun2 = 0; - for (pj = Start_Index(i, bonds); pj < End_Index(i, bonds); ++pj) { - j = bonds->select.bond_list[pj].nbr; - type_j = system->my_atoms[j].type; - if (type_j < 0) continue; - bo_ij = &(bonds->select.bond_list[pj].bo_data); - twbp = &(system->reax_param.tbp[ type_i ][ type_j ]); - - sum_ovun1 += twbp->p_ovun1 * twbp->De_s * bo_ij->BO; - sum_ovun2 += (workspace->Delta[j] - dfvl*workspace->Delta_lp_temp[j])* - ( bo_ij->BO_pi + bo_ij->BO_pi2 ); - } - - exp_ovun1 = p_ovun3 * exp( p_ovun4 * sum_ovun2 ); - inv_exp_ovun1 = 1.0 / (1 + exp_ovun1); - Delta_lpcorr = workspace->Delta[i] - - (dfvl * workspace->Delta_lp_temp[i]) * inv_exp_ovun1; - - exp_ovun2 = exp( p_ovun2 * Delta_lpcorr ); - inv_exp_ovun2 = 1.0 / (1.0 + exp_ovun2); - - DlpVi = 1.0 / (Delta_lpcorr + sbp_i->valency + 1e-8); - CEover1 = Delta_lpcorr * DlpVi * inv_exp_ovun2; - - total_Eov += e_ov = sum_ovun1 * CEover1; - - CEover2 = sum_ovun1 * DlpVi * inv_exp_ovun2 * - (1.0 - Delta_lpcorr * ( DlpVi + p_ovun2 * exp_ovun2 * inv_exp_ovun2 )); - - CEover3 = CEover2 * (1.0 - dfvl * workspace->dDelta_lp[i] * inv_exp_ovun1 ); - - CEover4 = CEover2 * (dfvl * workspace->Delta_lp_temp[i]) * - p_ovun4 * exp_ovun1 * SQR(inv_exp_ovun1); - - - /* under-coordination potential */ - p_ovun2 = sbp_i->p_ovun2; - p_ovun5 = sbp_i->p_ovun5; - - exp_ovun2n = 1.0 / exp_ovun2; - exp_ovun6 = exp( p_ovun6 * Delta_lpcorr ); - exp_ovun8 = p_ovun7 * exp(p_ovun8 * sum_ovun2); - inv_exp_ovun2n = 1.0 / (1.0 + exp_ovun2n); - inv_exp_ovun8 = 1.0 / (1.0 + exp_ovun8); - - numbonds = 0; - e_un = 0.0; - for (pj = Start_Index(i, bonds); pj < End_Index(i, bonds); ++pj) - numbonds ++; - - if (numbonds > 0) total_Eun += e_un = - -p_ovun5 * (1.0 - exp_ovun6) * inv_exp_ovun2n * inv_exp_ovun8; - - CEunder1 = inv_exp_ovun2n * - ( p_ovun5 * p_ovun6 * exp_ovun6 * inv_exp_ovun8 + - p_ovun2 * e_un * exp_ovun2n ); - CEunder2 = -e_un * p_ovun8 * exp_ovun8 * inv_exp_ovun8; - CEunder3 = CEunder1 * (1.0 - dfvl*workspace->dDelta_lp[i]*inv_exp_ovun1); - CEunder4 = CEunder1 * (dfvl*workspace->Delta_lp_temp[i]) * - p_ovun4 * exp_ovun1 * SQR(inv_exp_ovun1) + CEunder2; - - /* tally into per-atom energy */ - if (system->pair_ptr->evflag) { - eng_tmp = e_ov; - if (numbonds > 0) eng_tmp+= e_un; - pair_reax_ptr->ev_tally_thr_proxy(system->pair_ptr, i, i, system->n, 1, - eng_tmp, 0.0, 0.0, 0.0, 0.0, 0.0, thr); - } - - /* forces */ - workspace->CdDelta[i] += CEover3; // OvCoor - 2nd term - if (numbonds > 0) workspace->CdDelta[i] += CEunder3; // UnCoor - 1st term - - for (pj = Start_Index(i, bonds); pj < End_Index(i, bonds); ++pj) { - pbond = &(bonds->select.bond_list[pj]); - j = pbond->nbr; - bo_ij = &(pbond->bo_data); - twbp = &(system->reax_param.tbp[ system->my_atoms[i].type ] - [system->my_atoms[pbond->nbr].type]); - - bo_ij->Cdbo += CEover1 * twbp->p_ovun1 * twbp->De_s; // OvCoor-1st - workspace->CdDeltaReduction[reductionOffset+j] += - CEover4 * (1.0 - dfvl*workspace->dDelta_lp[j]) * (bo_ij->BO_pi + bo_ij->BO_pi2); // OvCoor-3a - - bo_ij->Cdbopi += CEover4 * - (workspace->Delta[j] - dfvl*workspace->Delta_lp_temp[j]); // OvCoor-3b - bo_ij->Cdbopi2 += CEover4 * - (workspace->Delta[j] - dfvl*workspace->Delta_lp_temp[j]); // OvCoor-3b - - workspace->CdDeltaReduction[reductionOffset+j] += - CEunder4 * (1.0 - dfvl*workspace->dDelta_lp[j]) * (bo_ij->BO_pi + bo_ij->BO_pi2); // UnCoor - 2a - - bo_ij->Cdbopi += CEunder4 * - (workspace->Delta[j] - dfvl*workspace->Delta_lp_temp[j]); // UnCoor-2b - bo_ij->Cdbopi2 += CEunder4 * - (workspace->Delta[j] - dfvl*workspace->Delta_lp_temp[j]); // UnCoor-2b - } - } - } - - data->my_en.e_lp += total_Elp; - data->my_en.e_ov += total_Eov; - data->my_en.e_un += total_Eun; - -#ifdef OMP_TIMING - endTimeBase = MPI_Wtime(); - ompTimingData[COMPUTEATOMENERGYINDEX] += (endTimeBase-startTimeBase); -#endif -} diff --git a/src/OPENMP/reaxc_multi_body_omp.h b/src/OPENMP/reaxc_multi_body_omp.h deleted file mode 100644 index c5e7de6b57..0000000000 --- a/src/OPENMP/reaxc_multi_body_omp.h +++ /dev/null @@ -1,37 +0,0 @@ -/*---------------------------------------------------------------------- - PuReMD - Purdue ReaxFF Molecular Dynamics Program - Website: https://www.cs.purdue.edu/puremd - - Copyright (2010) Purdue University - - Contributing authors: - H. M. Aktulga, J. Fogarty, S. Pandit, A. Grama - Corresponding author: - Hasan Metin Aktulga, Michigan State University, hma@cse.msu.edu - - Please cite the related publication: - H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama, - "Parallel Reactive Molecular Dynamics: Numerical Methods and - Algorithmic Techniques", Parallel Computing, 38 (4-5), 245-259 - - This program is free software; you can redistribute it and/or - modify it under the terms of the GNU General Public License as - published by the Free Software Foundation; either version 2 of - the License, or (at your option) any later version. - - This program is distributed in the hope that it will be useful, - but WITHOUT ANY WARRANTY; without even the implied warranty of - MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. - See the GNU General Public License for more details: - . - ----------------------------------------------------------------------*/ - -#ifndef __MULTI_BODY_OMP_H_ -#define __MULTI_BODY_OMP_H_ - -#include "reaxc_types.h" - -void Atom_EnergyOMP(reax_system *, control_params *, simulation_data *, storage *, reax_list **, - output_controls *); - -#endif diff --git a/src/OPENMP/reaxc_nonbonded_omp.cpp b/src/OPENMP/reaxc_nonbonded_omp.cpp deleted file mode 100644 index 32f4d5f8b4..0000000000 --- a/src/OPENMP/reaxc_nonbonded_omp.cpp +++ /dev/null @@ -1,390 +0,0 @@ -// clang-format off -/*---------------------------------------------------------------------- - PuReMD - Purdue ReaxFF Molecular Dynamics Program - Website: https://www.cs.purdue.edu/puremd - - Copyright (2010) Purdue University - - Contributing authors: - H. M. Aktulga, J. Fogarty, S. Pandit, A. Grama - Corresponding author: - Hasan Metin Aktulga, Michigan State University, hma@cse.msu.edu - - Please cite the related publication: - H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama, - "Parallel Reactive Molecular Dynamics: Numerical Methods and - Algorithmic Techniques", Parallel Computing, 38 (4-5), 245-259 - - This program is free software; you can redistribute it and/or - modify it under the terms of the GNU General Public License as - published by the Free Software Foundation; either version 2 of - the License, or (at your option) any later version. - - This program is distributed in the hope that it will be useful, - but WITHOUT ANY WARRANTY; without even the implied warranty of - MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. - See the GNU General Public License for more details: - . - ----------------------------------------------------------------------*/ - -#include "pair_reaxc_omp.h" - -#include "reaxc_defs.h" -#include "reaxc_types.h" - -#include "reaxc_nonbonded.h" -#include "reaxc_nonbonded_omp.h" -#include "reaxc_list.h" -#include "reaxc_vector.h" - -#include - -#if defined(_OPENMP) -#include -#endif - -using namespace LAMMPS_NS; - -/* ---------------------------------------------------------------------- */ - -void vdW_Coulomb_Energy_OMP( reax_system *system, control_params *control, - simulation_data *data, storage *workspace, - reax_list **lists, output_controls * /* out_control */ ) -{ - int natoms = system->n; - reax_list *far_nbrs = (*lists) + FAR_NBRS; - double p_vdW1 = system->reax_param.gp.l[28]; - double p_vdW1i = 1.0 / p_vdW1; - double total_EvdW = 0.; - double total_Eele = 0.; - -#if defined(_OPENMP) -#pragma omp parallel default(shared) reduction(+: total_EvdW, total_Eele) -#endif - { -#if defined(_OPENMP) - int tid = omp_get_thread_num(); -#else - int tid = 0; -#endif - int i, j, pj; - int start_i, end_i, orig_i, orig_j, flag; - double powr_vdW1, powgi_vdW1; - double tmp, r_ij, fn13, exp1, exp2; - double Tap, dTap, dfn13, CEvd, CEclmb, de_core; - double dr3gamij_1, dr3gamij_3; - double e_ele, e_vdW, e_core; - const double SMALL = 0.0001; - double e_lg, de_lg, r_ij5, r_ij6, re6; - rvec temp, ext_press; - two_body_parameters *twbp; - far_neighbor_data *nbr_pj; - - // Tallying variables: - double pe_vdw, f_tmp, delij[3]; - - long reductionOffset = (system->N * tid); - - class PairReaxCOMP *pair_reax_ptr; - pair_reax_ptr = static_cast(system->pair_ptr); - class ThrData *thr = pair_reax_ptr->getFixOMP()->get_thr(tid); - - e_core = 0; - e_vdW = 0; - e_lg = 0; - de_lg = 0.0; - -#if defined(_OPENMP) -#pragma omp for schedule(guided) -#endif - for (i = 0; i < natoms; ++i) { - if (system->my_atoms[i].type < 0) continue; - start_i = Start_Index(i, far_nbrs); - end_i = End_Index(i, far_nbrs); - orig_i = system->my_atoms[i].orig_id; - - for (pj = start_i; pj < end_i; ++pj) { - nbr_pj = &(far_nbrs->select.far_nbr_list[pj]); - j = nbr_pj->nbr; - orig_j = system->my_atoms[j].orig_id; - - flag = 0; - if (nbr_pj->d <= control->nonb_cut) { - if (j < natoms) flag = 1; - else if (orig_i < orig_j) flag = 1; - else if (orig_i == orig_j) { - if (nbr_pj->dvec[2] > SMALL) flag = 1; - else if (fabs(nbr_pj->dvec[2]) < SMALL) { - if (nbr_pj->dvec[1] > SMALL) flag = 1; - else if (fabs(nbr_pj->dvec[1]) < SMALL && nbr_pj->dvec[0] > SMALL) - flag = 1; - } - } - } - - if (flag) { - - r_ij = nbr_pj->d; - twbp = &(system->reax_param.tbp[ system->my_atoms[i].type ] - [ system->my_atoms[j].type ]); - - /* Calculate Taper and its derivative */ - // Tap = nbr_pj->Tap; -- precomputed during compte_H - Tap = workspace->Tap[7] * r_ij + workspace->Tap[6]; - Tap = Tap * r_ij + workspace->Tap[5]; - Tap = Tap * r_ij + workspace->Tap[4]; - Tap = Tap * r_ij + workspace->Tap[3]; - Tap = Tap * r_ij + workspace->Tap[2]; - Tap = Tap * r_ij + workspace->Tap[1]; - Tap = Tap * r_ij + workspace->Tap[0]; - - dTap = 7*workspace->Tap[7] * r_ij + 6*workspace->Tap[6]; - dTap = dTap * r_ij + 5*workspace->Tap[5]; - dTap = dTap * r_ij + 4*workspace->Tap[4]; - dTap = dTap * r_ij + 3*workspace->Tap[3]; - dTap = dTap * r_ij + 2*workspace->Tap[2]; - dTap += workspace->Tap[1]/r_ij; - - /*vdWaals Calculations*/ - if (system->reax_param.gp.vdw_type==1 || system->reax_param.gp.vdw_type==3) - { // shielding - powr_vdW1 = pow(r_ij, p_vdW1); - powgi_vdW1 = pow( 1.0 / twbp->gamma_w, p_vdW1); - - fn13 = pow( powr_vdW1 + powgi_vdW1, p_vdW1i ); - exp1 = exp( twbp->alpha * (1.0 - fn13 / twbp->r_vdW) ); - exp2 = exp( 0.5 * twbp->alpha * (1.0 - fn13 / twbp->r_vdW) ); - - e_vdW = twbp->D * (exp1 - 2.0 * exp2); - total_EvdW += Tap * e_vdW; - - dfn13 = pow( powr_vdW1 + powgi_vdW1, p_vdW1i - 1.0) * - pow(r_ij, p_vdW1 - 2.0); - - CEvd = dTap * e_vdW - - Tap * twbp->D * (twbp->alpha / twbp->r_vdW) * (exp1 - exp2) * dfn13; - } - else { // no shielding - exp1 = exp( twbp->alpha * (1.0 - r_ij / twbp->r_vdW) ); - exp2 = exp( 0.5 * twbp->alpha * (1.0 - r_ij / twbp->r_vdW) ); - - e_vdW = twbp->D * (exp1 - 2.0 * exp2); - total_EvdW += Tap * e_vdW; - - CEvd = dTap * e_vdW - - Tap * twbp->D * (twbp->alpha / twbp->r_vdW) * (exp1 - exp2) / r_ij; - } - - if (system->reax_param.gp.vdw_type==2 || system->reax_param.gp.vdw_type==3) - { // innner wall - e_core = twbp->ecore * exp(twbp->acore * (1.0-(r_ij/twbp->rcore))); - total_EvdW += Tap * e_core; - - de_core = -(twbp->acore/twbp->rcore) * e_core; - CEvd += dTap * e_core + Tap * de_core / r_ij; - - // lg correction, only if lgvdw is yes - if (control->lgflag) { - r_ij5 = pow( r_ij, 5.0 ); - r_ij6 = pow( r_ij, 6.0 ); - re6 = pow( twbp->lgre, 6.0 ); - - e_lg = -(twbp->lgcij/( r_ij6 + re6 )); - total_EvdW += Tap * e_lg; - - de_lg = -6.0 * e_lg * r_ij5 / ( r_ij6 + re6 ) ; - CEvd += dTap * e_lg + Tap * de_lg / r_ij; - } - - } - - /*Coulomb Calculations*/ - dr3gamij_1 = ( r_ij * r_ij * r_ij + twbp->gamma ); - dr3gamij_3 = pow( dr3gamij_1 , 0.33333333333333 ); - - tmp = Tap / dr3gamij_3; - total_Eele += e_ele = - C_ele * system->my_atoms[i].q * system->my_atoms[j].q * tmp; - - CEclmb = C_ele * system->my_atoms[i].q * system->my_atoms[j].q * - ( dTap - Tap * r_ij / dr3gamij_1 ) / dr3gamij_3; - - /* tally into per-atom energy */ - if (system->pair_ptr->evflag || system->pair_ptr->vflag_atom) { - pe_vdw = Tap * (e_vdW + e_core + e_lg); - rvec_ScaledSum( delij, 1., system->my_atoms[i].x, - -1., system->my_atoms[j].x ); - f_tmp = -(CEvd + CEclmb); - pair_reax_ptr->ev_tally_thr_proxy(system->pair_ptr, i, j, natoms, - 1, pe_vdw, e_ele, f_tmp, - delij[0], delij[1], delij[2], thr); - } - - if (control->virial == 0) { - rvec_ScaledAdd( workspace->f[i], -(CEvd + CEclmb), nbr_pj->dvec ); - rvec_ScaledAdd( workspace->forceReduction[reductionOffset+j], - +(CEvd + CEclmb), nbr_pj->dvec ); - } else { /* NPT, iNPT or sNPT */ - /* for pressure coupling, terms not related to bond order - derivatives are added directly into pressure vector/tensor */ - - rvec_Scale( temp, CEvd + CEclmb, nbr_pj->dvec ); - rvec_ScaledAdd( workspace->f[reductionOffset+i], -1., temp ); - rvec_Add( workspace->forceReduction[reductionOffset+j], temp); - - rvec_iMultiply( ext_press, nbr_pj->rel_box, temp ); - - rvec_Add( workspace->my_ext_pressReduction[tid], ext_press ); - } - } - } - } - - pair_reax_ptr->reduce_thr_proxy(system->pair_ptr, system->pair_ptr->eflag_either, - system->pair_ptr->vflag_either, thr); - } // parallel region - - data->my_en.e_vdW = total_EvdW; - data->my_en.e_ele = total_Eele; - - Compute_Polarization_Energy( system, data ); -} - -/* ---------------------------------------------------------------------- */ - -void Tabulated_vdW_Coulomb_Energy_OMP(reax_system *system,control_params *control, - simulation_data *data, storage *workspace, - reax_list **lists, - output_controls * /* out_control */) { - - double SMALL = 0.0001; - int natoms = system->n; - reax_list *far_nbrs = (*lists) + FAR_NBRS; - double total_EvdW = 0.; - double total_Eele = 0.; - -#if defined(_OPENMP) -#pragma omp parallel default(shared) reduction(+:total_EvdW, total_Eele) -#endif - { - int i, j, pj, r; - int type_i, type_j, tmin, tmax; - int start_i, end_i, orig_i, orig_j, flag; - double r_ij, base, dif; - double e_vdW, e_ele; - double CEvd, CEclmb; - double f_tmp, delij[3]; - rvec temp, ext_press; - far_neighbor_data *nbr_pj; - LR_lookup_table *t; -#if defined(_OPENMP) - int tid = omp_get_thread_num(); - #else - int tid = 0; -#endif - long froffset = (system->N * tid); - LR_lookup_table ** & LR = system->LR; - - class PairReaxCOMP *pair_reax_ptr; - pair_reax_ptr = static_cast(system->pair_ptr); - class ThrData *thr = pair_reax_ptr->getFixOMP()->get_thr(tid); - -#if defined(_OPENMP) -#pragma omp for schedule(guided) -#endif - for (i = 0; i < natoms; ++i) { - type_i = system->my_atoms[i].type; - if (type_i < 0) continue; - start_i = Start_Index(i,far_nbrs); - end_i = End_Index(i,far_nbrs); - orig_i = system->my_atoms[i].orig_id; - - for (pj = start_i; pj < end_i; ++pj) { - nbr_pj = &(far_nbrs->select.far_nbr_list[pj]); - j = nbr_pj->nbr; - type_j = system->my_atoms[j].type; - if (type_j < 0) continue; - orig_j = system->my_atoms[j].orig_id; - - flag = 0; - if (nbr_pj->d <= control->nonb_cut) { - if (j < natoms) flag = 1; - else if (orig_i < orig_j) flag = 1; - else if (orig_i == orig_j) { - if (nbr_pj->dvec[2] > SMALL) flag = 1; - else if (fabs(nbr_pj->dvec[2]) < SMALL) { - if (nbr_pj->dvec[1] > SMALL) flag = 1; - else if (fabs(nbr_pj->dvec[1]) < SMALL && nbr_pj->dvec[0] > SMALL) - flag = 1; - } - } - - } - - if (flag) { - - r_ij = nbr_pj->d; - tmin = MIN( type_i, type_j ); - tmax = MAX( type_i, type_j ); - t = &( LR[tmin][tmax] ); - - /* Cubic Spline Interpolation */ - r = (int)(r_ij * t->inv_dx); - if (r == 0) ++r; - base = (double)(r+1) * t->dx; - dif = r_ij - base; - - e_vdW = ((t->vdW[r].d*dif + t->vdW[r].c)*dif + t->vdW[r].b)*dif + - t->vdW[r].a; - - e_ele = ((t->ele[r].d*dif + t->ele[r].c)*dif + t->ele[r].b)*dif + - t->ele[r].a; - e_ele *= system->my_atoms[i].q * system->my_atoms[j].q; - - total_EvdW += e_vdW; - total_Eele += e_ele; - - CEvd = ((t->CEvd[r].d*dif + t->CEvd[r].c)*dif + t->CEvd[r].b)*dif + - t->CEvd[r].a; - - CEclmb = ((t->CEclmb[r].d*dif+t->CEclmb[r].c)*dif+t->CEclmb[r].b)*dif + - t->CEclmb[r].a; - CEclmb *= system->my_atoms[i].q * system->my_atoms[j].q; - - /* tally into per-atom energy */ - if (system->pair_ptr->evflag || system->pair_ptr->vflag_atom) { - rvec_ScaledSum( delij, 1., system->my_atoms[i].x, - -1., system->my_atoms[j].x ); - f_tmp = -(CEvd + CEclmb); - pair_reax_ptr->ev_tally_thr_proxy(system->pair_ptr, i, j, natoms, 1, e_vdW, e_ele, - f_tmp, delij[0], delij[1], delij[2], thr); - } - - if (control->virial == 0) { - rvec_ScaledAdd( workspace->f[i], -(CEvd + CEclmb), nbr_pj->dvec ); - rvec_ScaledAdd( workspace->forceReduction[froffset+j], - +(CEvd + CEclmb), nbr_pj->dvec ); - } else { // NPT, iNPT or sNPT - /* for pressure coupling, terms not related to bond order derivatives - are added directly into pressure vector/tensor */ - rvec_Scale( temp, CEvd + CEclmb, nbr_pj->dvec ); - - rvec_ScaledAdd( workspace->f[i], -1., temp ); - rvec_Add( workspace->forceReduction[froffset+j], temp ); - - rvec_iMultiply( ext_press, nbr_pj->rel_box, temp ); - rvec_Add( workspace->my_ext_pressReduction[tid], ext_press ); - } - } - } - } - - pair_reax_ptr->reduce_thr_proxy(system->pair_ptr, system->pair_ptr->eflag_either, - system->pair_ptr->vflag_either, thr); - } // end omp parallel - - data->my_en.e_vdW = total_EvdW; - data->my_en.e_ele = total_Eele; - - Compute_Polarization_Energy( system, data ); -} diff --git a/src/OPENMP/reaxc_nonbonded_omp.h b/src/OPENMP/reaxc_nonbonded_omp.h deleted file mode 100644 index 779642b83d..0000000000 --- a/src/OPENMP/reaxc_nonbonded_omp.h +++ /dev/null @@ -1,39 +0,0 @@ -/*---------------------------------------------------------------------- - PuReMD - Purdue ReaxFF Molecular Dynamics Program - Website: https://www.cs.purdue.edu/puremd - - Copyright (2010) Purdue University - - Contributing authors: - H. M. Aktulga, J. Fogarty, S. Pandit, A. Grama - Corresponding author: - Hasan Metin Aktulga, Michigan State University, hma@cse.msu.edu - - Please cite the related publication: - H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama, - "Parallel Reactive Molecular Dynamics: Numerical Methods and - Algorithmic Techniques", Parallel Computing, 38 (4-5), 245-259 - - This program is free software; you can redistribute it and/or - modify it under the terms of the GNU General Public License as - published by the Free Software Foundation; either version 2 of - the License, or (at your option) any later version. - - This program is distributed in the hope that it will be useful, - but WITHOUT ANY WARRANTY; without even the implied warranty of - MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. - See the GNU General Public License for more details: - . - ----------------------------------------------------------------------*/ - -#ifndef __NONBONDED_OMP_H_ -#define __NONBONDED_OMP_H_ - -#include "reaxc_types.h" - -void vdW_Coulomb_Energy_OMP(reax_system *, control_params *, simulation_data *, storage *, - reax_list **, output_controls *); - -void Tabulated_vdW_Coulomb_Energy_OMP(reax_system *, control_params *, simulation_data *, storage *, - reax_list **, output_controls *); -#endif diff --git a/src/OPENMP/reaxc_torsion_angles_omp.cpp b/src/OPENMP/reaxc_torsion_angles_omp.cpp deleted file mode 100644 index 96d4966a00..0000000000 --- a/src/OPENMP/reaxc_torsion_angles_omp.cpp +++ /dev/null @@ -1,477 +0,0 @@ -// clang-format off -/*---------------------------------------------------------------------- - PuReMD - Purdue ReaxFF Molecular Dynamics Program - Website: https://www.cs.purdue.edu/puremd - - Copyright (2010) Purdue University - - Contributing authors: - H. M. Aktulga, J. Fogarty, S. Pandit, A. Grama - Corresponding author: - Hasan Metin Aktulga, Michigan State University, hma@cse.msu.edu - - Please cite the related publication: - H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama, - "Parallel Reactive Molecular Dynamics: Numerical Methods and - Algorithmic Techniques", Parallel Computing, 38 (4-5), 245-259 - - This program is free software; you can redistribute it and/or - modify it under the terms of the GNU General Public License as - published by the Free Software Foundation; either version 2 of - the License, or (at your option) any later version. - - This program is distributed in the hope that it will be useful, - but WITHOUT ANY WARRANTY; without even the implied warranty of - MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. - See the GNU General Public License for more details: - . - ----------------------------------------------------------------------*/ - -#include "reaxc_torsion_angles_omp.h" - -#include "fix_omp.h" -#include "pair_reaxc_omp.h" - -#include "reaxc_defs.h" -#include "reaxc_types.h" -#include "reaxc_list.h" -#include "reaxc_vector.h" - -#include - -#if defined(_OPENMP) -#include -#endif - -#define MIN_SINE 1e-10 - -using namespace LAMMPS_NS; - -// Functions defined in reaxc_torsion_angles.cpp -extern double Calculate_Omega(rvec, double, rvec, double, rvec, double, rvec, double, - three_body_interaction_data*, three_body_interaction_data*, - rvec, rvec, rvec, rvec, output_controls*); - -/* ---------------------------------------------------------------------- */ - -void Torsion_AnglesOMP( reax_system *system, control_params *control, - simulation_data *data, storage *workspace, - reax_list **lists, output_controls *out_control ) -{ -#ifdef OMP_TIMING - double endTimeBase, startTimeBase; - startTimeBase = MPI_Wtime(); -#endif - - int natoms = system->n; - reax_list *bonds = (*lists) + BONDS; - reax_list *thb_intrs = (*lists) + THREE_BODIES; - double p_tor2 = system->reax_param.gp.l[23]; - double p_tor3 = system->reax_param.gp.l[24]; - double p_tor4 = system->reax_param.gp.l[25]; - double p_cot2 = system->reax_param.gp.l[27]; - double total_Etor = 0; - double total_Econ = 0; - int nthreads = control->nthreads; - -#if defined(_OPENMP) -#pragma omp parallel default(shared) reduction(+: total_Etor, total_Econ) -#endif - { - int i, j, k, l, pi, pj, pk, pl, pij, plk; - int type_i, type_j, type_k, type_l; - int start_j, end_j; - int start_pj, end_pj, start_pk, end_pk; - int num_frb_intrs = 0; - - double Delta_j, Delta_k; - double r_ij, r_jk, r_kl, r_li; - double BOA_ij, BOA_jk, BOA_kl; - - double exp_tor2_ij, exp_tor2_jk, exp_tor2_kl; - double exp_tor1, exp_tor3_DjDk, exp_tor4_DjDk, exp_tor34_inv; - double exp_cot2_jk, exp_cot2_ij, exp_cot2_kl; - double fn10, f11_DjDk, dfn11, fn12; - double theta_ijk, theta_jkl; - double sin_ijk, sin_jkl; - double cos_ijk, cos_jkl; - double tan_ijk_i, tan_jkl_i; - double omega, cos_omega, cos2omega, cos3omega; - rvec dcos_omega_di, dcos_omega_dj, dcos_omega_dk, dcos_omega_dl; - double CV, cmn, CEtors1, CEtors2, CEtors3, CEtors4; - double CEtors5, CEtors6, CEtors7, CEtors8, CEtors9; - double Cconj, CEconj1, CEconj2, CEconj3; - double CEconj4, CEconj5, CEconj6; - double e_tor, e_con; - rvec dvec_li; - rvec force, ext_press; - ivec rel_box_jl; - // rtensor total_rtensor, temp_rtensor; - four_body_header *fbh; - four_body_parameters *fbp; - bond_data *pbond_ij, *pbond_jk, *pbond_kl; - bond_order_data *bo_ij, *bo_jk, *bo_kl; - three_body_interaction_data *p_ijk, *p_jkl; - - // Virial tallying variables - double delil[3], deljl[3], delkl[3]; - double eng_tmp, fi_tmp[3], fj_tmp[3], fk_tmp[3]; - -#if defined(_OPENMP) - int tid = omp_get_thread_num(); -#else - int tid = 0; -#endif - long reductionOffset = (system->N * tid); - class PairReaxCOMP *pair_reax_ptr; - pair_reax_ptr = static_cast(system->pair_ptr); - class ThrData *thr = pair_reax_ptr->getFixOMP()->get_thr(tid); - -#if defined(_OPENMP) -#pragma omp for schedule(static) -#endif - for (j = 0; j < system->N; ++j) { - start_j = Start_Index(j, bonds); - end_j = End_Index(j, bonds); - - for (pk = start_j; pk < end_j; ++pk) { - bo_jk = &( bonds->select.bond_list[pk].bo_data ); - for (k = 0; k < nthreads; ++k) - bo_jk->CdboReduction[k] = 0.; - } - } - -#if defined(_OPENMP) -#pragma omp for schedule(dynamic,50) -#endif - for (j = 0; j < natoms; ++j) { - type_j = system->my_atoms[j].type; - Delta_j = workspace->Delta_boc[j]; - start_j = Start_Index(j, bonds); - end_j = End_Index(j, bonds); - - for (pk = start_j; pk < end_j; ++pk) { - pbond_jk = &( bonds->select.bond_list[pk] ); - k = pbond_jk->nbr; - bo_jk = &( pbond_jk->bo_data ); - BOA_jk = bo_jk->BO - control->thb_cut; - - /* see if there are any 3-body interactions involving j&k - where j is the central atom. Otherwise there is no point in - trying to form a 4-body interaction out of this neighborhood */ - if (system->my_atoms[j].orig_id < system->my_atoms[k].orig_id && - bo_jk->BO > control->thb_cut/*0*/ && Num_Entries(pk, thb_intrs)) { - pj = pbond_jk->sym_index; // pj points to j on k's list - - /* do the same check as above: - are there any 3-body interactions involving k&j - where k is the central atom */ - if (Num_Entries(pj, thb_intrs)) { - type_k = system->my_atoms[k].type; - Delta_k = workspace->Delta_boc[k]; - r_jk = pbond_jk->d; - - start_pk = Start_Index(pk, thb_intrs ); - end_pk = End_Index(pk, thb_intrs ); - start_pj = Start_Index(pj, thb_intrs ); - end_pj = End_Index(pj, thb_intrs ); - - exp_tor2_jk = exp( -p_tor2 * BOA_jk ); - exp_cot2_jk = exp( -p_cot2 * SQR(BOA_jk - 1.5) ); - exp_tor3_DjDk = exp( -p_tor3 * (Delta_j + Delta_k) ); - exp_tor4_DjDk = exp( p_tor4 * (Delta_j + Delta_k) ); - exp_tor34_inv = 1.0 / (1.0 + exp_tor3_DjDk + exp_tor4_DjDk); - f11_DjDk = (2.0 + exp_tor3_DjDk) * exp_tor34_inv; - - - /* pick i up from j-k interaction where j is the central atom */ - for (pi = start_pk; pi < end_pk; ++pi) { - p_ijk = &( thb_intrs->select.three_body_list[pi] ); - pij = p_ijk->pthb; // pij is pointer to i on j's bond_list - pbond_ij = &( bonds->select.bond_list[pij] ); - bo_ij = &( pbond_ij->bo_data ); - - if (bo_ij->BO > control->thb_cut/*0*/) { - i = p_ijk->thb; - type_i = system->my_atoms[i].type; - r_ij = pbond_ij->d; - BOA_ij = bo_ij->BO - control->thb_cut; - - theta_ijk = p_ijk->theta; - sin_ijk = sin( theta_ijk ); - cos_ijk = cos( theta_ijk ); - //tan_ijk_i = 1. / tan( theta_ijk ); - if (sin_ijk >= 0 && sin_ijk <= MIN_SINE) - tan_ijk_i = cos_ijk / MIN_SINE; - else if (sin_ijk <= 0 && sin_ijk >= -MIN_SINE) - tan_ijk_i = cos_ijk / -MIN_SINE; - else tan_ijk_i = cos_ijk / sin_ijk; - - exp_tor2_ij = exp( -p_tor2 * BOA_ij ); - exp_cot2_ij = exp( -p_cot2 * SQR(BOA_ij -1.5) ); - - - /* pick l up from j-k interaction where k is the central atom */ - for (pl = start_pj; pl < end_pj; ++pl) { - p_jkl = &( thb_intrs->select.three_body_list[pl] ); - l = p_jkl->thb; - plk = p_jkl->pthb; //pointer to l on k's bond_list! - pbond_kl = &( bonds->select.bond_list[plk] ); - bo_kl = &( pbond_kl->bo_data ); - type_l = system->my_atoms[l].type; - fbh = &(system->reax_param.fbp[type_i][type_j] - [type_k][type_l]); - fbp = &(system->reax_param.fbp[type_i][type_j] - [type_k][type_l].prm[0]); - - if (i != l && fbh->cnt && - bo_kl->BO > control->thb_cut/*0*/ && - bo_ij->BO * bo_jk->BO * bo_kl->BO > control->thb_cut/*0*/) { - ++num_frb_intrs; - //fprintf(stderr, - // "%5d: %6d %6d %6d %6d\n", num_frb_intrs, - // system->my_atoms[i].orig_id,system->my_atoms[j].orig_id, - // system->my_atoms[k].orig_id,system->my_atoms[l].orig_id); - - r_kl = pbond_kl->d; - BOA_kl = bo_kl->BO - control->thb_cut; - - theta_jkl = p_jkl->theta; - sin_jkl = sin( theta_jkl ); - cos_jkl = cos( theta_jkl ); - //tan_jkl_i = 1. / tan( theta_jkl ); - if (sin_jkl >= 0 && sin_jkl <= MIN_SINE) - tan_jkl_i = cos_jkl / MIN_SINE; - else if (sin_jkl <= 0 && sin_jkl >= -MIN_SINE) - tan_jkl_i = cos_jkl / -MIN_SINE; - else tan_jkl_i = cos_jkl /sin_jkl; - - rvec_ScaledSum( dvec_li, 1., system->my_atoms[i].x, - -1., system->my_atoms[l].x ); - r_li = rvec_Norm( dvec_li ); - - - /* omega and its derivative */ - omega = Calculate_Omega( pbond_ij->dvec, r_ij, - pbond_jk->dvec, r_jk, - pbond_kl->dvec, r_kl, - dvec_li, r_li, - p_ijk, p_jkl, - dcos_omega_di, dcos_omega_dj, - dcos_omega_dk, dcos_omega_dl, - out_control ); - - cos_omega = cos( omega ); - cos2omega = cos( 2. * omega ); - cos3omega = cos( 3. * omega ); - /* end omega calculations */ - - /* torsion energy */ - exp_tor1 = exp( fbp->p_tor1 * - SQR(2.0 - bo_jk->BO_pi - f11_DjDk) ); - exp_tor2_kl = exp( -p_tor2 * BOA_kl ); - exp_cot2_kl = exp( -p_cot2 * SQR(BOA_kl - 1.5) ); - fn10 = (1.0 - exp_tor2_ij) * (1.0 - exp_tor2_jk) * - (1.0 - exp_tor2_kl); - - CV = 0.5 * ( fbp->V1 * (1.0 + cos_omega) + - fbp->V2 * exp_tor1 * (1.0 - cos2omega) + - fbp->V3 * (1.0 + cos3omega) ); - - total_Etor += e_tor = fn10 * sin_ijk * sin_jkl * CV; - - dfn11 = (-p_tor3 * exp_tor3_DjDk + - (p_tor3 * exp_tor3_DjDk - p_tor4 * exp_tor4_DjDk) * - (2.0 + exp_tor3_DjDk) * exp_tor34_inv) * - exp_tor34_inv; - - CEtors1 = sin_ijk * sin_jkl * CV; - - CEtors2 = -fn10 * 2.0 * fbp->p_tor1 * fbp->V2 * exp_tor1 * - (2.0 - bo_jk->BO_pi - f11_DjDk) * (1.0 - SQR(cos_omega)) * - sin_ijk * sin_jkl; - CEtors3 = CEtors2 * dfn11; - - CEtors4 = CEtors1 * p_tor2 * exp_tor2_ij * - (1.0 - exp_tor2_jk) * (1.0 - exp_tor2_kl); - CEtors5 = CEtors1 * p_tor2 * - (1.0 - exp_tor2_ij) * exp_tor2_jk * (1.0 - exp_tor2_kl); - CEtors6 = CEtors1 * p_tor2 * - (1.0 - exp_tor2_ij) * (1.0 - exp_tor2_jk) * exp_tor2_kl; - - cmn = -fn10 * CV; - CEtors7 = cmn * sin_jkl * tan_ijk_i; - CEtors8 = cmn * sin_ijk * tan_jkl_i; - - CEtors9 = fn10 * sin_ijk * sin_jkl * - (0.5 * fbp->V1 - 2.0 * fbp->V2 * exp_tor1 * cos_omega + - 1.5 * fbp->V3 * (cos2omega + 2.0 * SQR(cos_omega))); - /* end of torsion energy */ - - - /* 4-body conjugation energy */ - fn12 = exp_cot2_ij * exp_cot2_jk * exp_cot2_kl; - //data->my_en.e_con += e_con = - total_Econ += e_con = - fbp->p_cot1 * fn12 * - (1.0 + (SQR(cos_omega) - 1.0) * sin_ijk * sin_jkl); - - Cconj = -2.0 * fn12 * fbp->p_cot1 * p_cot2 * - (1.0 + (SQR(cos_omega) - 1.0) * sin_ijk * sin_jkl); - - CEconj1 = Cconj * (BOA_ij - 1.5e0); - CEconj2 = Cconj * (BOA_jk - 1.5e0); - CEconj3 = Cconj * (BOA_kl - 1.5e0); - - CEconj4 = -fbp->p_cot1 * fn12 * - (SQR(cos_omega) - 1.0) * sin_jkl * tan_ijk_i; - CEconj5 = -fbp->p_cot1 * fn12 * - (SQR(cos_omega) - 1.0) * sin_ijk * tan_jkl_i; - CEconj6 = 2.0 * fbp->p_cot1 * fn12 * - cos_omega * sin_ijk * sin_jkl; - /* end 4-body conjugation energy */ - - /* FORCES */ - bo_jk->Cdbopi += CEtors2; - workspace->CdDelta[j] += CEtors3; - //workspace->CdDelta[k] += CEtors3; - workspace->CdDeltaReduction[reductionOffset+k] += CEtors3; - bo_ij->Cdbo += (CEtors4 + CEconj1); - bo_jk->Cdbo += (CEtors5 + CEconj2); - //bo_kl->Cdbo += (CEtors6 + CEconj3); - bo_kl->CdboReduction[tid] += (CEtors6 + CEconj3); - - if (control->virial == 0) { - /* dcos_theta_ijk */ - rvec_ScaledAdd( workspace->f[j], - CEtors7 + CEconj4, p_ijk->dcos_dj ); - rvec_ScaledAdd( workspace->forceReduction[reductionOffset+i], - CEtors7 + CEconj4, p_ijk->dcos_dk ); - rvec_ScaledAdd( workspace->forceReduction[reductionOffset+k], - CEtors7 + CEconj4, p_ijk->dcos_di ); - - /* dcos_theta_jkl */ - rvec_ScaledAdd( workspace->f[j], - CEtors8 + CEconj5, p_jkl->dcos_di ); - rvec_ScaledAdd( workspace->forceReduction[reductionOffset+k], - CEtors8 + CEconj5, p_jkl->dcos_dj ); - rvec_ScaledAdd( workspace->forceReduction[reductionOffset+l], - CEtors8 + CEconj5, p_jkl->dcos_dk ); - - /* dcos_omega */ - rvec_ScaledAdd( workspace->f[j], - CEtors9 + CEconj6, dcos_omega_dj ); - rvec_ScaledAdd( workspace->forceReduction[reductionOffset+i], - CEtors9 + CEconj6, dcos_omega_di ); - rvec_ScaledAdd( workspace->forceReduction[reductionOffset+k], - CEtors9 + CEconj6, dcos_omega_dk ); - rvec_ScaledAdd( workspace->forceReduction[reductionOffset+l], - CEtors9 + CEconj6, dcos_omega_dl ); - } - else { - ivec_Sum(rel_box_jl, pbond_jk->rel_box, pbond_kl->rel_box); - - /* dcos_theta_ijk */ - rvec_Scale( force, CEtors7 + CEconj4, p_ijk->dcos_dk ); - rvec_Add( workspace->forceReduction[reductionOffset+i], force ); - rvec_iMultiply( ext_press, pbond_ij->rel_box, force ); - rvec_Add( workspace->my_ext_pressReduction[tid], ext_press ); - - rvec_ScaledAdd( workspace->f[j], - CEtors7 + CEconj4, p_ijk->dcos_dj ); - - rvec_Scale( force, CEtors7 + CEconj4, p_ijk->dcos_di ); - rvec_Add( workspace->forceReduction[reductionOffset+k], force ); - rvec_iMultiply( ext_press, pbond_jk->rel_box, force ); - rvec_Add( workspace->my_ext_pressReduction[tid], ext_press ); - - /* dcos_theta_jkl */ - rvec_ScaledAdd( workspace->f[j], - CEtors8 + CEconj5, p_jkl->dcos_di ); - - rvec_Scale( force, CEtors8 + CEconj5, p_jkl->dcos_dj ); - rvec_Add( workspace->forceReduction[reductionOffset+k], force ); - rvec_iMultiply( ext_press, pbond_jk->rel_box, force ); - rvec_Add( workspace->my_ext_pressReduction[tid], ext_press ); - - rvec_Scale( force, CEtors8 + CEconj5, p_jkl->dcos_dk ); - rvec_Add( workspace->forceReduction[reductionOffset+l], force ); - rvec_iMultiply( ext_press, rel_box_jl, force ); - rvec_Add( workspace->my_ext_pressReduction[tid], ext_press ); - - /* dcos_omega */ - rvec_Scale( force, CEtors9 + CEconj6, dcos_omega_di ); - rvec_Add( workspace->forceReduction[reductionOffset+i], force ); - rvec_iMultiply( ext_press, pbond_ij->rel_box, force ); - rvec_Add( workspace->my_ext_pressReduction[tid], ext_press ); - - rvec_ScaledAdd( workspace->f[j], - CEtors9 + CEconj6, dcos_omega_dj ); - - rvec_Scale( force, CEtors9 + CEconj6, dcos_omega_dk ); - rvec_Add( workspace->forceReduction[reductionOffset+k], force ); - rvec_iMultiply( ext_press, pbond_jk->rel_box, force ); - rvec_Add( workspace->my_ext_pressReduction[tid], ext_press ); - - rvec_Scale( force, CEtors9 + CEconj6, dcos_omega_dl ); - rvec_Add( workspace->forceReduction[reductionOffset+i], force ); - rvec_iMultiply( ext_press, rel_box_jl, force ); - rvec_Add( workspace->my_ext_pressReduction[tid], ext_press ); - } - - /* tally into per-atom virials */ - if (system->pair_ptr->vflag_atom || system->pair_ptr->evflag) { - - // acquire vectors - rvec_ScaledSum( delil, 1., system->my_atoms[l].x, - -1., system->my_atoms[i].x ); - rvec_ScaledSum( deljl, 1., system->my_atoms[l].x, - -1., system->my_atoms[j].x ); - rvec_ScaledSum( delkl, 1., system->my_atoms[l].x, - -1., system->my_atoms[k].x ); - // dcos_theta_ijk - rvec_Scale( fi_tmp, CEtors7 + CEconj4, p_ijk->dcos_dk ); - rvec_Scale( fj_tmp, CEtors7 + CEconj4, p_ijk->dcos_dj ); - rvec_Scale( fk_tmp, CEtors7 + CEconj4, p_ijk->dcos_di ); - - // dcos_theta_jkl - rvec_ScaledAdd( fj_tmp, CEtors8 + CEconj5, p_jkl->dcos_di ); - rvec_ScaledAdd( fk_tmp, CEtors8 + CEconj5, p_jkl->dcos_dj ); - - // dcos_omega - rvec_ScaledAdd( fi_tmp, CEtors9 + CEconj6, dcos_omega_di ); - rvec_ScaledAdd( fj_tmp, CEtors9 + CEconj6, dcos_omega_dj ); - rvec_ScaledAdd( fk_tmp, CEtors9 + CEconj6, dcos_omega_dk ); - - // tally - eng_tmp = e_tor + e_con; - - if (system->pair_ptr->evflag) - pair_reax_ptr->ev_tally_thr_proxy(system->pair_ptr, j, k, system->n, 1, - eng_tmp, 0.0, 0.0, 0.0, 0.0, 0.0, thr); - - // NEED TO MAKE AN OMP VERSION OF THIS CALL! - if (system->pair_ptr->vflag_atom) - system->pair_ptr->v_tally4(i, j, k, l, fi_tmp, fj_tmp, fk_tmp, - delil, deljl, delkl ); - } - - } // pl check ends - } // pl loop ends - } // pi check ends - } // pi loop ends - } // k-j neighbor check ends - } // jmy_en.e_tor = total_Etor; - data->my_en.e_con = total_Econ; - -#ifdef OMP_TIMING - endTimeBase = MPI_Wtime(); - ompTimingData[COMPUTETORSIONANGLESBOINDEX] += (endTimeBase-startTimeBase); -#endif -} diff --git a/src/OPENMP/reaxc_torsion_angles_omp.h b/src/OPENMP/reaxc_torsion_angles_omp.h deleted file mode 100644 index 4b62f90241..0000000000 --- a/src/OPENMP/reaxc_torsion_angles_omp.h +++ /dev/null @@ -1,38 +0,0 @@ -/*---------------------------------------------------------------------- - PuReMD - Purdue ReaxFF Molecular Dynamics Program - Website: https://www.cs.purdue.edu/puremd - - Copyright (2010) Purdue University - - Contributing authors: - H. M. Aktulga, J. Fogarty, S. Pandit, A. Grama - Corresponding author: - Hasan Metin Aktulga, Michigan State University, hma@cse.msu.edu - - Please cite the related publication: - H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama, - "Parallel Reactive Molecular Dynamics: Numerical Methods and - Algorithmic Techniques", Parallel Computing, 38 (4-5), 245-259 - - This program is free software; you can redistribute it and/or - modify it under the terms of the GNU General Public License as - published by the Free Software Foundation; either version 2 of - the License, or (at your option) any later version. - - This program is distributed in the hope that it will be useful, - but WITHOUT ANY WARRANTY; without even the implied warranty of - MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. - See the GNU General Public License for more details: - . - ----------------------------------------------------------------------*/ - -#ifndef __TORSION_ANGLES_OMP_H_ -#define __TORSION_ANGLES_OMP_H_ - -#include "reaxc_torsion_angles.h" -#include "reaxc_types.h" - -void Torsion_AnglesOMP(reax_system *, control_params *, simulation_data *, storage *, reax_list **, - output_controls *); - -#endif diff --git a/src/OPENMP/reaxc_valence_angles_omp.cpp b/src/OPENMP/reaxc_valence_angles_omp.cpp deleted file mode 100644 index 49a7e874cd..0000000000 --- a/src/OPENMP/reaxc_valence_angles_omp.cpp +++ /dev/null @@ -1,620 +0,0 @@ -// clang-format off -/*---------------------------------------------------------------------- - PuReMD - Purdue ReaxFF Molecular Dynamics Program - Website: https://www.cs.purdue.edu/puremd - - Copyright (2010) Purdue University - - Contributing authors: - H. M. Aktulga, J. Fogarty, S. Pandit, A. Grama - Corresponding author: - Hasan Metin Aktulga, Michigan State University, hma@cse.msu.edu - - Please cite the related publication: - H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama, - "Parallel Reactive Molecular Dynamics: Numerical Methods and - Algorithmic Techniques", Parallel Computing, 38 (4-5), 245-259 - - This program is free software; you can redistribute it and/or - modify it under the terms of the GNU General Public License as - published by the Free Software Foundation; either version 2 of - the License, or (at your option) any later version. - - This program is distributed in the hope that it will be useful, - but WITHOUT ANY WARRANTY; without even the implied warranty of - MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. - See the GNU General Public License for more details: - . - ----------------------------------------------------------------------*/ - -#include "reaxc_valence_angles_omp.h" - -#include "error.h" -#include "fix_omp.h" -#include "pair_reaxc_omp.h" - -#include "reaxc_defs.h" -#include "reaxc_types.h" -#include "reaxc_valence_angles.h" -#include "reaxc_list.h" -#include "reaxc_vector.h" - -#include - -#if defined(_OPENMP) -#include -#endif - -using namespace LAMMPS_NS; - -/* ---------------------------------------------------------------------- */ - -void Calculate_dCos_ThetaOMP( rvec dvec_ji, double d_ji, rvec dvec_jk, double d_jk, - rvec* dcos_theta_di, - rvec* dcos_theta_dj, - rvec* dcos_theta_dk ) -{ - double sqr_d_ji = SQR(d_ji); - double sqr_d_jk = SQR(d_jk); - double inv_dists = 1.0 / (d_ji * d_jk); - double inv_dists3 = inv_dists * inv_dists * inv_dists; - double dot_dvecs = dvec_ji[0]*dvec_jk[0] + dvec_ji[1]*dvec_jk[1] + dvec_ji[2]*dvec_jk[2]; - double Cdot_inv3 = dot_dvecs * inv_dists3; - - double csqr_jk = Cdot_inv3 * sqr_d_jk; - double csqr_ji = Cdot_inv3 * sqr_d_ji; - - // Try to help compiler out by unrolling - // x-component - double dinv_jk = dvec_jk[0] * inv_dists; - double dinv_ji = dvec_ji[0] * inv_dists; - - double cdev_ji = csqr_jk * dvec_ji[0]; - double cdev_jk = csqr_ji * dvec_jk[0]; - - (*dcos_theta_di)[0] = dinv_jk - cdev_ji; - (*dcos_theta_dj)[0] = -(dinv_jk + dinv_ji) + cdev_ji + cdev_jk; - (*dcos_theta_dk)[0] = dinv_ji - cdev_jk; - - // y-component - dinv_jk = dvec_jk[1] * inv_dists; - dinv_ji = dvec_ji[1] * inv_dists; - - cdev_ji = csqr_jk * dvec_ji[1]; - cdev_jk = csqr_ji * dvec_jk[1]; - - (*dcos_theta_di)[1] = dinv_jk - cdev_ji; - (*dcos_theta_dj)[1] = -(dinv_jk + dinv_ji) + cdev_ji + cdev_jk; - (*dcos_theta_dk)[1] = dinv_ji - cdev_jk; - - // z-component - dinv_jk = dvec_jk[2] * inv_dists; - dinv_ji = dvec_ji[2] * inv_dists; - - cdev_ji = csqr_jk * dvec_ji[2]; - cdev_jk = csqr_ji * dvec_jk[2]; - - (*dcos_theta_di)[2] = dinv_jk - cdev_ji; - (*dcos_theta_dj)[2] = -(dinv_jk + dinv_ji) + cdev_ji + cdev_jk; - (*dcos_theta_dk)[2] = dinv_ji - cdev_jk; -} - -/* ---------------------------------------------------------------------- */ - -/* this is a 3-body interaction in which the main role is - played by j which sits in the middle of the other two. */ -void Valence_AnglesOMP( reax_system *system, control_params *control, - simulation_data *data, storage *workspace, - reax_list **lists, output_controls * /* out_control */) -{ - -#ifdef OMP_TIMING - double endTimeBase, startTimeBase; - startTimeBase = MPI_Wtime(); -#endif - - reax_list *bonds = (*lists) + BONDS; - reax_list *thb_intrs = (*lists) + THREE_BODIES; - - // Precompute and store valence_angle offsets for OpenMP code. - int * _my_offset = workspace->valence_angle_atom_myoffset; - - /* global parameters used in these calculations */ - double p_val6 = system->reax_param.gp.l[14]; - double p_val8 = system->reax_param.gp.l[33]; - double p_val9 = system->reax_param.gp.l[16]; - double p_val10 = system->reax_param.gp.l[17]; - double total_Eang = 0; - double total_Epen = 0; - double total_Ecoa = 0; - - int nthreads = control->nthreads; - int num_thb_intrs = 0; - int TWICE = 2; -#if defined(_OPENMP) -#pragma omp parallel default(shared) reduction(+:total_Eang, total_Epen, total_Ecoa, num_thb_intrs) -#endif - { - int i, j, pi, k, pk, t; - int type_i, type_j, type_k; - int start_j, end_j, start_pk, end_pk; - int cnt, my_offset; - - double temp, temp_bo_jt, pBOjt7; - double p_val1, p_val2, p_val3, p_val4, p_val5, p_val7; - double p_pen1, p_pen2, p_pen3, p_pen4; - double p_coa1, p_coa2, p_coa3, p_coa4; - double trm8, expval6, expval7, expval2theta, expval12theta, exp3ij, exp3jk; - double exp_pen2ij, exp_pen2jk, exp_pen3, exp_pen4, trm_pen34, exp_coa2; - double dSBO1, dSBO2, SBO, SBO2, CSBO2, SBOp, prod_SBO, vlpadj; - double CEval1, CEval2, CEval3, CEval4, CEval5, CEval6, CEval7, CEval8; - double CEpen1, CEpen2, CEpen3; - double e_ang, e_coa, e_pen; - double CEcoa1, CEcoa2, CEcoa3, CEcoa4, CEcoa5; - double Cf7ij, Cf7jk, Cf8j, Cf9j; - double f7_ij, f7_jk, f8_Dj, f9_Dj; - double Ctheta_0, theta_0, theta_00, theta, cos_theta, sin_theta; - double BOA_ij, BOA_jk; - rvec force, ext_press; - // rtensor temp_rtensor, total_rtensor; - - // Tallying variables - double eng_tmp, fi_tmp[3], fj_tmp[3], fk_tmp[3]; - double delij[3], delkj[3]; - - three_body_header *thbh; - three_body_parameters *thbp; - three_body_interaction_data *p_ijk, *p_kji; - bond_data *pbond_ij, *pbond_jk, *pbond_jt; - bond_order_data *bo_ij, *bo_jk, *bo_jt; - -#if defined(_OPENMP) - int tid = omp_get_thread_num(); -#else - int tid = 0; -#endif - long reductionOffset = (system->N * tid); - class PairReaxCOMP *pair_reax_ptr; - pair_reax_ptr = static_cast(system->pair_ptr); - class ThrData *thr = pair_reax_ptr->getFixOMP()->get_thr(tid); - - // Run through a minimal for (jnum_intrs / nthreads; - -#if defined(_OPENMP) -#pragma omp for schedule(dynamic,50) -#endif - for (j = 0; j < system->N; ++j) { - type_j = system->my_atoms[j].type; - _my_offset[j] = 0; - if (type_j < 0) continue; - - start_j = Start_Index(j, bonds); - end_j = End_Index(j, bonds); - - // Always point to start of workspace to count angles - my_offset = tid * per_thread; - - for (pi = start_j; pi < end_j; ++pi) { - Set_Start_Index( pi, my_offset, thb_intrs ); - pbond_ij = &(bonds->select.bond_list[pi]); - bo_ij = &(pbond_ij->bo_data); - BOA_ij = bo_ij->BO - control->thb_cut; - - if (BOA_ij > 0.0) { - i = pbond_ij->nbr; - - /* first copy 3-body intrs from previously computed ones where i>k. - in the second for-loop below, - we compute only new 3-body intrs where i < k */ - for (pk = start_j; pk < pi; ++pk) { - start_pk = Start_Index( pk, thb_intrs ); - end_pk = End_Index( pk, thb_intrs ); - - for (t = start_pk; t < end_pk; ++t) - if (thb_intrs->select.three_body_list[t].thb == i) { - - p_ijk = &(thb_intrs->select.three_body_list[my_offset] ); - p_ijk->thb = bonds->select.bond_list[pk].nbr; - - ++my_offset; - break; - } - } // for (pk) - - /* and this is the second for loop mentioned above */ - for (pk = pi+1; pk < end_j; ++pk) { - pbond_jk = &(bonds->select.bond_list[pk]); - k = pbond_jk->nbr; - - if (j >= system->n && i >= system->n && k >= system->n) continue; - - p_ijk = &( thb_intrs->select.three_body_list[my_offset] ); - p_ijk->thb = k; - - ++my_offset; // add this to the list of 3-body interactions - } // for (pk) - } // if () - - Set_End_Index(pi, my_offset, thb_intrs ); - } // for (pi) - - // Confirm that thb_intrs->num_intrs / nthreads is enough to hold all angles from a single atom - if (my_offset >= (tid+1)*per_thread) { - char errmsg[512]; - snprintf( errmsg, 512, "step%d-ran out of space on angle_list for atom %i:\n" - " nthreads= %d, tid=%d, my_offset=%d, per_thread=%d\n" - " num_intrs= %i N= %i\n" - , data->step, j, nthreads, tid, my_offset, per_thread,thb_intrs->num_intrs , system->N); - control->error_ptr->one(FLERR, errmsg); - } - - // Number of angles owned by this atom - _my_offset[j] = my_offset - tid * per_thread; - } // for (j) - - // Wait for all threads to finish counting angles -#if defined(_OPENMP) && !defined(__NVCC__) -#pragma omp barrier -#endif - // Master thread uses angle counts to compute offsets - // This can be threaded -#if defined(_OPENMP) && !defined(__NVCC__) -#pragma omp master -#endif - { - int current_count = 0; - int m = _my_offset[0]; - _my_offset[0] = current_count; - for (j=1; jN; j++) { - current_count+= m; - m = _my_offset[j]; - _my_offset[j] = current_count; - } - _my_offset[system->N] = current_count + m; // Used to test if last particle has any angles - } - - // All threads wait till master thread finished computing offsets -#if defined(_OPENMP) && !defined(__NVCC__) -#pragma omp barrier -#endif - // Original loop, but now using precomputed offsets - // Safe to use all threads available, regardless of threads tasked above - // We also now skip over atoms that have no angles assigned -#if defined(_OPENMP) -#pragma omp for schedule(dynamic,50)//(dynamic,chunksize)//(guided) -#endif - for (j = 0; j < system->N; ++j) { // Ray: the first one with system->N - type_j = system->my_atoms[j].type; - if (type_j < 0) continue; - - // Skip if no angles for this atom - if (_my_offset[j] == _my_offset[j+1]) continue; - - start_j = Start_Index(j, bonds); - end_j = End_Index(j, bonds); - - type_j = system->my_atoms[j].type; - - my_offset = _my_offset[j]; - - p_val3 = system->reax_param.sbp[ type_j ].p_val3; - p_val5 = system->reax_param.sbp[ type_j ].p_val5; - - SBOp = 0, prod_SBO = 1; - for (t = start_j; t < end_j; ++t) { - bo_jt = &(bonds->select.bond_list[t].bo_data); - SBOp += (bo_jt->BO_pi + bo_jt->BO_pi2); - temp = SQR( bo_jt->BO ); - temp *= temp; - temp *= temp; - prod_SBO *= exp( -temp ); - } - - // modifications to match Adri's code - 09/01/09 - if (workspace->vlpex[j] >= 0) { - vlpadj = 0; - dSBO2 = prod_SBO - 1; - } else { - vlpadj = workspace->nlp[j]; - dSBO2 = (prod_SBO - 1) * (1 - p_val8 * workspace->dDelta_lp[j]); - } - - SBO = SBOp + (1 - prod_SBO) * (-workspace->Delta_boc[j] - p_val8 * vlpadj); - dSBO1 = -8 * prod_SBO * ( workspace->Delta_boc[j] + p_val8 * vlpadj ); - - if (SBO <= 0) - SBO2 = 0, CSBO2 = 0; - else if (SBO > 0 && SBO <= 1) { - SBO2 = pow( SBO, p_val9 ); - CSBO2 = p_val9 * pow( SBO, p_val9 - 1 ); - } - else if (SBO > 1 && SBO < 2) { - SBO2 = 2 - pow( 2-SBO, p_val9 ); - CSBO2 = p_val9 * pow( 2 - SBO, p_val9 - 1 ); - } - else - SBO2 = 2, CSBO2 = 0; - - expval6 = exp( p_val6 * workspace->Delta_boc[j] ); - - for (pi = start_j; pi < end_j; ++pi) { - Set_Start_Index( pi, my_offset, thb_intrs ); - pbond_ij = &(bonds->select.bond_list[pi]); - bo_ij = &(pbond_ij->bo_data); - BOA_ij = bo_ij->BO - control->thb_cut; - - - if (BOA_ij > 0.0) { - i = pbond_ij->nbr; - type_i = system->my_atoms[i].type; - - - /* first copy 3-body intrs from previously computed ones where i>k. - in the second for-loop below, - we compute only new 3-body intrs where i < k */ - for (pk = start_j; pk < pi; ++pk) { - start_pk = Start_Index( pk, thb_intrs ); - end_pk = End_Index( pk, thb_intrs ); - - for (t = start_pk; t < end_pk; ++t) - if (thb_intrs->select.three_body_list[t].thb == i) { - p_ijk = &(thb_intrs->select.three_body_list[my_offset] ); - p_kji = &(thb_intrs->select.three_body_list[t]); - - p_ijk->thb = bonds->select.bond_list[pk].nbr; - p_ijk->pthb = pk; - p_ijk->theta = p_kji->theta; - rvec_Copy( p_ijk->dcos_di, p_kji->dcos_dk ); - rvec_Copy( p_ijk->dcos_dj, p_kji->dcos_dj ); - rvec_Copy( p_ijk->dcos_dk, p_kji->dcos_di ); - - ++my_offset; - ++num_thb_intrs; - break; - } - } // for (pk) - - - /* and this is the second for loop mentioned above */ - for (pk = pi+1; pk < end_j; ++pk) { - pbond_jk = &(bonds->select.bond_list[pk]); - bo_jk = &(pbond_jk->bo_data); - BOA_jk = bo_jk->BO - control->thb_cut; - k = pbond_jk->nbr; - type_k = system->my_atoms[k].type; - p_ijk = &( thb_intrs->select.three_body_list[my_offset] ); - - // Fix by Sudhir - // if (BOA_jk <= 0) continue; - if (j >= system->n && i >= system->n && k >= system->n) continue; - - Calculate_Theta( pbond_ij->dvec, pbond_ij->d, - pbond_jk->dvec, pbond_jk->d, - &theta, &cos_theta ); - - Calculate_dCos_ThetaOMP( pbond_ij->dvec, pbond_ij->d, - pbond_jk->dvec, pbond_jk->d, - &(p_ijk->dcos_di), &(p_ijk->dcos_dj), - &(p_ijk->dcos_dk) ); - p_ijk->thb = k; - p_ijk->pthb = pk; - p_ijk->theta = theta; - - sin_theta = sin( theta ); - if (sin_theta < 1.0e-5) - sin_theta = 1.0e-5; - - ++my_offset; // add this to the list of 3-body interactions - ++num_thb_intrs; - - if ((j < system->n) && (BOA_jk > 0.0) && - (bo_ij->BO > control->thb_cut) && - (bo_jk->BO > control->thb_cut) && - (bo_ij->BO * bo_jk->BO > control->thb_cutsq)) { - thbh = &( system->reax_param.thbp[ type_i ][ type_j ][ type_k ] ); - - for (cnt = 0; cnt < thbh->cnt; ++cnt) { - - if (fabs(thbh->prm[cnt].p_val1) > 0.001) { - thbp = &( thbh->prm[cnt] ); - - /* ANGLE ENERGY */ - p_val1 = thbp->p_val1; - p_val2 = thbp->p_val2; - p_val4 = thbp->p_val4; - p_val7 = thbp->p_val7; - theta_00 = thbp->theta_00; - - exp3ij = exp( -p_val3 * pow( BOA_ij, p_val4 ) ); - f7_ij = 1.0 - exp3ij; - Cf7ij = p_val3 * p_val4 * pow( BOA_ij, p_val4 - 1.0 ) * exp3ij; - - exp3jk = exp( -p_val3 * pow( BOA_jk, p_val4 ) ); - f7_jk = 1.0 - exp3jk; - Cf7jk = p_val3 * p_val4 * pow( BOA_jk, p_val4 - 1.0 ) * exp3jk; - - expval7 = exp( -p_val7 * workspace->Delta_boc[j] ); - trm8 = 1.0 + expval6 + expval7; - f8_Dj = p_val5 - ( (p_val5 - 1.0) * (2.0 + expval6) / trm8 ); - Cf8j = ( (1.0 - p_val5) / SQR(trm8) ) * - ( p_val6 * expval6 * trm8 - - (2.0 + expval6) * ( p_val6*expval6 - p_val7*expval7 ) ); - - theta_0 = 180.0 - theta_00 * (1.0 - - exp(-p_val10 * (2.0 - SBO2))); - theta_0 = DEG2RAD( theta_0 ); - - expval2theta = exp( -p_val2 * SQR(theta_0 - theta) ); - if (p_val1 >= 0) - expval12theta = p_val1 * (1.0 - expval2theta); - else // To avoid linear Me-H-Me angles (6/6/06) - expval12theta = p_val1 * -expval2theta; - - CEval1 = Cf7ij * f7_jk * f8_Dj * expval12theta; - CEval2 = Cf7jk * f7_ij * f8_Dj * expval12theta; - CEval3 = Cf8j * f7_ij * f7_jk * expval12theta; - CEval4 = -2.0 * p_val1 * p_val2 * f7_ij * f7_jk * f8_Dj * - expval2theta * (theta_0 - theta); - - Ctheta_0 = p_val10 * DEG2RAD(theta_00) * - exp( -p_val10 * (2.0 - SBO2) ); - - CEval5 = -CEval4 * Ctheta_0 * CSBO2; - CEval6 = CEval5 * dSBO1; - CEval7 = CEval5 * dSBO2; - CEval8 = -CEval4 / sin_theta; - - total_Eang += e_ang = - f7_ij * f7_jk * f8_Dj * expval12theta; - /* END ANGLE ENERGY*/ - - - /* PENALTY ENERGY */ - p_pen1 = thbp->p_pen1; - p_pen2 = system->reax_param.gp.l[19]; - p_pen3 = system->reax_param.gp.l[20]; - p_pen4 = system->reax_param.gp.l[21]; - - exp_pen2ij = exp( -p_pen2 * SQR( BOA_ij - 2.0 ) ); - exp_pen2jk = exp( -p_pen2 * SQR( BOA_jk - 2.0 ) ); - exp_pen3 = exp( -p_pen3 * workspace->Delta[j] ); - exp_pen4 = exp( p_pen4 * workspace->Delta[j] ); - trm_pen34 = 1.0 + exp_pen3 + exp_pen4; - f9_Dj = ( 2.0 + exp_pen3 ) / trm_pen34; - Cf9j = ( -p_pen3 * exp_pen3 * trm_pen34 - - (2.0 + exp_pen3) * ( -p_pen3 * exp_pen3 + - p_pen4 * exp_pen4 ) ) / - SQR( trm_pen34 ); - - total_Epen += e_pen = - p_pen1 * f9_Dj * exp_pen2ij * exp_pen2jk; - - CEpen1 = e_pen * Cf9j / f9_Dj; - temp = -2.0 * p_pen2 * e_pen; - CEpen2 = temp * (BOA_ij - 2.0); - CEpen3 = temp * (BOA_jk - 2.0); - /* END PENALTY ENERGY */ - - - /* COALITION ENERGY */ - p_coa1 = thbp->p_coa1; - p_coa2 = system->reax_param.gp.l[2]; - p_coa3 = system->reax_param.gp.l[38]; - p_coa4 = system->reax_param.gp.l[30]; - - exp_coa2 = exp( p_coa2 * workspace->Delta_val[j] ); - total_Ecoa += e_coa = - p_coa1 / (1. + exp_coa2) * - exp( -p_coa3 * SQR(workspace->total_bond_order[i]-BOA_ij) ) * - exp( -p_coa3 * SQR(workspace->total_bond_order[k]-BOA_jk) ) * - exp( -p_coa4 * SQR(BOA_ij - 1.5) ) * - exp( -p_coa4 * SQR(BOA_jk - 1.5) ); - - CEcoa1 = -2 * p_coa4 * (BOA_ij - 1.5) * e_coa; - CEcoa2 = -2 * p_coa4 * (BOA_jk - 1.5) * e_coa; - CEcoa3 = -p_coa2 * exp_coa2 * e_coa / (1 + exp_coa2); - CEcoa4 = -2 * p_coa3 * - (workspace->total_bond_order[i]-BOA_ij) * e_coa; - CEcoa5 = -2 * p_coa3 * - (workspace->total_bond_order[k]-BOA_jk) * e_coa; - /* END COALITION ENERGY */ - - - /* FORCES */ - bo_ij->Cdbo += (CEval1 + CEpen2 + (CEcoa1 - CEcoa4)); - bo_jk->Cdbo += (CEval2 + CEpen3 + (CEcoa2 - CEcoa5)); - workspace->CdDelta[j] += ((CEval3 + CEval7) + CEpen1 + CEcoa3); - workspace->CdDeltaReduction[reductionOffset+i] += CEcoa4; - workspace->CdDeltaReduction[reductionOffset+k] += CEcoa5; - - for (t = start_j; t < end_j; ++t) { - pbond_jt = &( bonds->select.bond_list[t] ); - bo_jt = &(pbond_jt->bo_data); - temp_bo_jt = bo_jt->BO; - temp = CUBE( temp_bo_jt ); - pBOjt7 = temp * temp * temp_bo_jt; - - bo_jt->Cdbo += (CEval6 * pBOjt7); - bo_jt->Cdbopi += CEval5; - bo_jt->Cdbopi2 += CEval5; - } - - if (control->virial == 0) { - rvec_ScaledAdd( workspace->f[j], CEval8, p_ijk->dcos_dj ); - rvec_ScaledAdd( workspace->forceReduction[reductionOffset+i], - CEval8, p_ijk->dcos_di ); - rvec_ScaledAdd( workspace->forceReduction[reductionOffset+k], - CEval8, p_ijk->dcos_dk ); - } else { - /* terms not related to bond order derivatives are - added directly into forces and pressure vector/tensor */ - rvec_Scale( force, CEval8, p_ijk->dcos_di ); - rvec_Add( workspace->forceReduction[reductionOffset+i], force ); - - rvec_iMultiply( ext_press, pbond_ij->rel_box, force ); - rvec_Add( workspace->my_ext_pressReduction[tid], ext_press ); - - rvec_ScaledAdd( workspace->f[j], CEval8, p_ijk->dcos_dj ); - - rvec_Scale( force, CEval8, p_ijk->dcos_dk ); - rvec_Add( workspace->forceReduction[reductionOffset+k], force ); - - rvec_iMultiply( ext_press, pbond_jk->rel_box, force ); - rvec_Add( workspace->my_ext_pressReduction[tid], ext_press ); - } - - /* tally into per-atom virials */ - if (system->pair_ptr->vflag_atom || system->pair_ptr->evflag) { - - /* Acquire vectors */ - rvec_ScaledSum( delij, 1., system->my_atoms[i].x, - -1., system->my_atoms[j].x ); - rvec_ScaledSum( delkj, 1., system->my_atoms[k].x, - -1., system->my_atoms[j].x ); - - rvec_Scale( fi_tmp, -CEval8, p_ijk->dcos_di ); - rvec_Scale( fj_tmp, -CEval8, p_ijk->dcos_dj ); - rvec_Scale( fk_tmp, -CEval8, p_ijk->dcos_dk ); - - eng_tmp = e_ang + e_pen + e_coa; - - if (system->pair_ptr->evflag) - pair_reax_ptr->ev_tally_thr_proxy(system->pair_ptr, j, j, system->N, 1, - eng_tmp, 0.0, 0.0, 0.0, 0.0, 0.0, thr); - if (system->pair_ptr->vflag_atom) - // NEED TO MAKE AN OMP VERSION OF THIS CALL! - system->pair_ptr->v_tally3( i, j, k, fi_tmp, fk_tmp, delij, delkj); - } - - } // if (p_val1>0.001) - } // for (cnt) - } // if (j0) - } // for (pk) - } // if (BOA_ij>0) - - Set_End_Index(pi, my_offset, thb_intrs ); - } // for (pi) - } // for (j) - } // end omp parallel - - data->my_en.e_ang = total_Eang; - data->my_en.e_pen = total_Epen; - data->my_en.e_coa = total_Ecoa; - - if (num_thb_intrs >= thb_intrs->num_intrs * DANGER_ZONE) { - workspace->realloc.num_3body = num_thb_intrs * TWICE; - if (num_thb_intrs > thb_intrs->num_intrs) { - char errmsg[128]; - snprintf(errmsg, 128, "step%d-ran out of space on angle_list: top=%d, max=%d", - data->step, num_thb_intrs, thb_intrs->num_intrs); - control->error_ptr->one(FLERR, errmsg); - } - } - -#ifdef OMP_TIMING - endTimeBase = MPI_Wtime(); - ompTimingData[COMPUTEVALENCEANGLESBOINDEX] += (endTimeBase-startTimeBase); -#endif -} diff --git a/src/OPENMP/reaxc_valence_angles_omp.h b/src/OPENMP/reaxc_valence_angles_omp.h deleted file mode 100644 index f1a4fef505..0000000000 --- a/src/OPENMP/reaxc_valence_angles_omp.h +++ /dev/null @@ -1,39 +0,0 @@ -/*---------------------------------------------------------------------- - PuReMD - Purdue ReaxFF Molecular Dynamics Program - Website: https://www.cs.purdue.edu/puremd - - Copyright (2010) Purdue University - - Contributing authors: - H. M. Aktulga, J. Fogarty, S. Pandit, A. Grama - Corresponding author: - Hasan Metin Aktulga, Michigan State University, hma@cse.msu.edu - - Please cite the related publication: - H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama, - "Parallel Reactive Molecular Dynamics: Numerical Methods and - Algorithmic Techniques", Parallel Computing, 38 (4-5), 245-259 - - This program is free software; you can redistribute it and/or - modify it under the terms of the GNU General Public License as - published by the Free Software Foundation; either version 2 of - the License, or (at your option) any later version. - - This program is distributed in the hope that it will be useful, - but WITHOUT ANY WARRANTY; without even the implied warranty of - MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. - See the GNU General Public License for more details: - . - ----------------------------------------------------------------------*/ - -#ifndef __VALENCE_ANGLES_OMP_H_ -#define __VALENCE_ANGLES_OMP_H_ - -#include "reaxc_types.h" - -void Valence_AnglesOMP(reax_system *, control_params *, simulation_data *, storage *, reax_list **, - output_controls *); - -void Calculate_dCos_ThetaOMP(rvec, double, rvec, double, rvec *, rvec *, rvec *); - -#endif diff --git a/src/OPENMP/reaxff_bond_orders_omp.cpp b/src/OPENMP/reaxff_bond_orders_omp.cpp new file mode 100644 index 0000000000..2fe68280d1 --- /dev/null +++ b/src/OPENMP/reaxff_bond_orders_omp.cpp @@ -0,0 +1,515 @@ +// clang-format off +/*---------------------------------------------------------------------- + PuReMD - Purdue ReaxFF Molecular Dynamics Program + + Copyright (2010) Purdue University + + Contributing authors: + H. M. Aktulga, J. Fogarty, S. Pandit, A. Grama + Corresponding author: + Hasan Metin Aktulga, Michigan State University, hma@cse.msu.edu + + Please cite the related publication: + H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama, + "Parallel Reactive Molecular Dynamics: Numerical Methods and + Algorithmic Techniques", Parallel Computing, 38 (4-5), 245-259 + + This program is free software; you can redistribute it and/or + modify it under the terms of the GNU General Public License as + published by the Free Software Foundation; either version 2 of + the License, or (at your option) any later version. + + This program is distributed in the hope that it will be useful, + but WITHOUT ANY WARRANTY; without even the implied warranty of + MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. + See the GNU General Public License for more details: + . + ----------------------------------------------------------------------*/ + +#include "reaxff_omp.h" + +#include "fix_omp.h" +#include "pair_reaxff_omp.h" +#include "reaxff_api.h" + +#include + +using namespace LAMMPS_NS; + +namespace ReaxFF { + void Add_dBond_to_ForcesOMP(reax_system *system, int i, int pj, storage *workspace, reax_list **lists) + { + reax_list *bonds = (*lists) + BONDS; + bond_data *nbr_j, *nbr_k; + bond_order_data *bo_ij, *bo_ji; + dbond_coefficients coef; + int pk, k, j; + + PairReaxFFOMP *pair_reax_ptr = static_cast(system->pair_ptr); + + int tid = get_tid(); + ThrData *thr = pair_reax_ptr->getFixOMP()->get_thr(tid); + long reductionOffset = (system->N * tid); + + /* Virial Tallying variables */ + rvec fi_tmp, fj_tmp, fk_tmp, delij, delji, delki, delkj, temp; + + /* Initializations */ + nbr_j = &(bonds->select.bond_list[pj]); + j = nbr_j->nbr; + bo_ij = &(nbr_j->bo_data); + bo_ji = &(bonds->select.bond_list[nbr_j->sym_index].bo_data); + + double c = bo_ij->Cdbo + bo_ji->Cdbo; + coef.C1dbo = bo_ij->C1dbo * c; + coef.C2dbo = bo_ij->C2dbo * c; + coef.C3dbo = bo_ij->C3dbo * c; + + c = bo_ij->Cdbopi + bo_ji->Cdbopi; + coef.C1dbopi = bo_ij->C1dbopi * c; + coef.C2dbopi = bo_ij->C2dbopi * c; + coef.C3dbopi = bo_ij->C3dbopi * c; + coef.C4dbopi = bo_ij->C4dbopi * c; + + c = bo_ij->Cdbopi2 + bo_ji->Cdbopi2; + coef.C1dbopi2 = bo_ij->C1dbopi2 * c; + coef.C2dbopi2 = bo_ij->C2dbopi2 * c; + coef.C3dbopi2 = bo_ij->C3dbopi2 * c; + coef.C4dbopi2 = bo_ij->C4dbopi2 * c; + + c = workspace->CdDelta[i] + workspace->CdDelta[j]; + coef.C1dDelta = bo_ij->C1dbo * c; + coef.C2dDelta = bo_ij->C2dbo * c; + coef.C3dDelta = bo_ij->C3dbo * c; + + c = (coef.C1dbo + coef.C1dDelta + coef.C2dbopi + coef.C2dbopi2); + rvec_Scale( temp, c, bo_ij->dBOp); + + c = (coef.C2dbo + coef.C2dDelta + coef.C3dbopi + coef.C3dbopi2); + rvec_ScaledAdd(temp, c, workspace->dDeltap_self[i]); + + rvec_ScaledAdd(temp, coef.C1dbopi, bo_ij->dln_BOp_pi); + rvec_ScaledAdd(temp, coef.C1dbopi2, bo_ij->dln_BOp_pi2); + + rvec_Add(workspace->forceReduction[reductionOffset+i],temp); + + if (system->pair_ptr->vflag_either) { + rvec_Scale(fi_tmp, -0.5, temp); + rvec_ScaledSum(delij, 1., system->my_atoms[i].x,-1., system->my_atoms[j].x); + + pair_reax_ptr->v_tally2_newton_thr_proxy(i,fi_tmp,delij,thr); + } + + c = -(coef.C1dbo + coef.C1dDelta + coef.C2dbopi + coef.C2dbopi2); + rvec_Scale( temp, c, bo_ij->dBOp); + + c = (coef.C3dbo + coef.C3dDelta + coef.C4dbopi + coef.C4dbopi2); + rvec_ScaledAdd(temp, c, workspace->dDeltap_self[j]); + + rvec_ScaledAdd(temp, -coef.C1dbopi, bo_ij->dln_BOp_pi); + rvec_ScaledAdd(temp, -coef.C1dbopi2, bo_ij->dln_BOp_pi2); + + + rvec_Add(workspace->forceReduction[reductionOffset+j],temp); + + if (system->pair_ptr->vflag_either) { + rvec_Scale(fj_tmp, -0.5, temp); + rvec_ScaledSum(delji, 1., system->my_atoms[j].x,-1., system->my_atoms[i].x); + pair_reax_ptr->v_tally2_newton_thr_proxy(j,fj_tmp,delji,thr); + } + + // forces on k: i neighbor + for (pk = Start_Index(i, bonds); pk < End_Index(i, bonds); ++pk) { + nbr_k = &(bonds->select.bond_list[pk]); + k = nbr_k->nbr; + + const double c = -(coef.C2dbo + coef.C2dDelta + coef.C3dbopi + coef.C3dbopi2); + rvec_Scale(temp, c, nbr_k->bo_data.dBOp); + + rvec_Add(workspace->forceReduction[reductionOffset+k],temp); + + if (system->pair_ptr->vflag_either) { + rvec_Scale(fk_tmp, -0.5, temp); + rvec_ScaledSum(delki,1.,system->my_atoms[k].x,-1.,system->my_atoms[i].x); + pair_reax_ptr->v_tally2_newton_thr_proxy(k,fk_tmp,delki,thr); + rvec_ScaledSum(delkj,1.,system->my_atoms[k].x,-1.,system->my_atoms[j].x); + pair_reax_ptr->v_tally2_newton_thr_proxy(k,fk_tmp,delkj,thr); + } + } + + // forces on k: j neighbor + for (pk = Start_Index(j, bonds); pk < End_Index(j, bonds); ++pk) { + nbr_k = &(bonds->select.bond_list[pk]); + k = nbr_k->nbr; + + const double c = -(coef.C3dbo + coef.C3dDelta + coef.C4dbopi + coef.C4dbopi2); + rvec_Scale(temp, c, nbr_k->bo_data.dBOp); + + rvec_Add(workspace->forceReduction[reductionOffset+k],temp); + + if (system->pair_ptr->vflag_either) { + rvec_Scale(fk_tmp, -0.5, temp); + rvec_ScaledSum(delki,1.,system->my_atoms[k].x,-1.,system->my_atoms[i].x); + pair_reax_ptr->v_tally2_newton_thr_proxy(k,fk_tmp,delki,thr); + rvec_ScaledSum(delkj,1.,system->my_atoms[k].x,-1.,system->my_atoms[j].x); + pair_reax_ptr->v_tally2_newton_thr_proxy(k,fk_tmp,delkj,thr); + } + } + } + +/* ---------------------------------------------------------------------- */ + + int BOp_OMP(storage * /* workspace */, reax_list *bonds, double bo_cut, + int i, int btop_i, far_neighbor_data *nbr_pj, + single_body_parameters * /* sbp_i */, single_body_parameters * /* sbp_j */, + two_body_parameters *twbp, + int btop_j, double C12, double C34, double C56, double BO, double BO_s, double BO_pi, double BO_pi2) { + int j; + double rr2; + double Cln_BOp_s, Cln_BOp_pi, Cln_BOp_pi2; + bond_data *ibond, *jbond; + bond_order_data *bo_ij, *bo_ji; + + j = nbr_pj->nbr; + rr2 = 1.0 / SQR(nbr_pj->d); + + // Top portion of BOp() moved to reaxff_forces_omp.cpp::Init_Forces_noQEq_OMP() + + /* Initially BO values are the uncorrected ones, page 1 */ + + /****** bonds i-j and j-i ******/ + ibond = &(bonds->select.bond_list[btop_i]); + jbond = &(bonds->select.bond_list[btop_j]); + + ibond->nbr = j; + jbond->nbr = i; + ibond->d = nbr_pj->d; + jbond->d = nbr_pj->d; + rvec_Copy(ibond->dvec, nbr_pj->dvec); + rvec_Scale(jbond->dvec, -1, nbr_pj->dvec); + ivec_Copy(ibond->rel_box, nbr_pj->rel_box); + ivec_Scale(jbond->rel_box, -1, nbr_pj->rel_box); + ibond->dbond_index = btop_i; + jbond->dbond_index = btop_i; + ibond->sym_index = btop_j; + jbond->sym_index = btop_i; + + bo_ij = &(ibond->bo_data); + bo_ji = &(jbond->bo_data); + bo_ji->BO = bo_ij->BO = BO; + bo_ji->BO_s = bo_ij->BO_s = BO_s; + bo_ji->BO_pi = bo_ij->BO_pi = BO_pi; + bo_ji->BO_pi2 = bo_ij->BO_pi2 = BO_pi2; + + /* Bond Order page2-3, derivative of total bond order prime */ + Cln_BOp_s = twbp->p_bo2 * C12 * rr2; + Cln_BOp_pi = twbp->p_bo4 * C34 * rr2; + Cln_BOp_pi2 = twbp->p_bo6 * C56 * rr2; + + /* Only dln_BOp_xx wrt. dr_i is stored here, note that + dln_BOp_xx/dr_i = -dln_BOp_xx/dr_j and all others are 0 */ + rvec_Scale(bo_ij->dln_BOp_s,-bo_ij->BO_s*Cln_BOp_s,ibond->dvec); + rvec_Scale(bo_ij->dln_BOp_pi,-bo_ij->BO_pi*Cln_BOp_pi,ibond->dvec); + rvec_Scale(bo_ij->dln_BOp_pi2, + -bo_ij->BO_pi2*Cln_BOp_pi2,ibond->dvec); + rvec_Scale(bo_ji->dln_BOp_s, -1., bo_ij->dln_BOp_s); + rvec_Scale(bo_ji->dln_BOp_pi, -1., bo_ij->dln_BOp_pi); + rvec_Scale(bo_ji->dln_BOp_pi2, -1., bo_ij->dln_BOp_pi2); + + rvec_Scale(bo_ij->dBOp, + -(bo_ij->BO_s * Cln_BOp_s + + bo_ij->BO_pi * Cln_BOp_pi + + bo_ij->BO_pi2 * Cln_BOp_pi2), ibond->dvec); + rvec_Scale(bo_ji->dBOp, -1., bo_ij->dBOp); + + bo_ij->BO_s -= bo_cut; + bo_ij->BO -= bo_cut; + bo_ji->BO_s -= bo_cut; + bo_ji->BO -= bo_cut; + + bo_ij->Cdbo = bo_ij->Cdbopi = bo_ij->Cdbopi2 = 0.0; + bo_ji->Cdbo = bo_ji->Cdbopi = bo_ji->Cdbopi2 = 0.0; + + return 1; + } + +/* ---------------------------------------------------------------------- */ + + void BOOMP(reax_system *system, storage *workspace, reax_list **lists) + { + double p_lp1 = system->reax_param.gp.l[15]; + double p_boc1 = system->reax_param.gp.l[0]; + double p_boc2 = system->reax_param.gp.l[1]; + reax_list *bonds = (*lists) + BONDS; + +#if defined(_OPENMP) +#pragma omp parallel default(shared) +#endif + { + int i, j, pj, type_i, type_j; + int start_i, end_i, sym_index; + double val_i, Deltap_i, Deltap_boc_i; + double val_j, Deltap_j, Deltap_boc_j; + double f1, f2, f3, f4, f5, f4f5, exp_f4, exp_f5; + double exp_p1i, exp_p2i, exp_p1j, exp_p2j, explp1; + double temp, u1_ij, u1_ji, Cf1A_ij, Cf1B_ij, Cf1_ij, Cf1_ji; + double Cf45_ij, Cf45_ji; //u_ij, u_ji + double A0_ij, A1_ij, A2_ij, A2_ji, A3_ij, A3_ji; + single_body_parameters *sbp_i, *sbp_j; + two_body_parameters *twbp; + bond_order_data *bo_ij, *bo_ji; + + /* Calculate Deltaprime, Deltaprime_boc values */ +#if defined(_OPENMP) +#pragma omp for schedule(static) +#endif + for (i = 0; i < system->N; ++i) { + type_i = system->my_atoms[i].type; + if (type_i < 0) continue; + sbp_i = &(system->reax_param.sbp[type_i]); + workspace->Deltap[i] = workspace->total_bond_order[i] - sbp_i->valency; + workspace->Deltap_boc[i] = + workspace->total_bond_order[i] - sbp_i->valency_val; + + workspace->total_bond_order[i] = 0; + } + + // Wait till initialization complete +#if defined(_OPENMP) +#pragma omp barrier +#endif + + /* Corrected Bond Order calculations */ +#if defined(_OPENMP) +#pragma omp for schedule(guided) +#endif + for (i = 0; i < system->N; ++i) { + type_i = system->my_atoms[i].type; + if (type_i < 0) continue; + sbp_i = &(system->reax_param.sbp[type_i]); + val_i = sbp_i->valency; + Deltap_i = workspace->Deltap[i]; + Deltap_boc_i = workspace->Deltap_boc[i]; + start_i = Start_Index(i, bonds); + end_i = End_Index(i, bonds); + + for (pj = start_i; pj < end_i; ++pj) { + j = bonds->select.bond_list[pj].nbr; + type_j = system->my_atoms[j].type; + if (type_j < 0) continue; + bo_ij = &(bonds->select.bond_list[pj].bo_data); + + if (i < j || workspace->bond_mark[j] > 3) { + twbp = &(system->reax_param.tbp[type_i][type_j]); + + if (twbp->ovc < 0.001 && twbp->v13cor < 0.001) { + bo_ij->C1dbo = 1.000000; + bo_ij->C2dbo = 0.000000; + bo_ij->C3dbo = 0.000000; + + bo_ij->C1dbopi = 1.000000; + bo_ij->C2dbopi = 0.000000; + bo_ij->C3dbopi = 0.000000; + bo_ij->C4dbopi = 0.000000; + + bo_ij->C1dbopi2 = 1.000000; + bo_ij->C2dbopi2 = 0.000000; + bo_ij->C3dbopi2 = 0.000000; + bo_ij->C4dbopi2 = 0.000000; + + } else { + val_j = system->reax_param.sbp[type_j].valency; + Deltap_j = workspace->Deltap[j]; + Deltap_boc_j = workspace->Deltap_boc[j]; + + /* on page 1 */ + if (twbp->ovc >= 0.001) { + /* Correction for overcoordination */ + exp_p1i = exp(-p_boc1 * Deltap_i); + exp_p2i = exp(-p_boc2 * Deltap_i); + exp_p1j = exp(-p_boc1 * Deltap_j); + exp_p2j = exp(-p_boc2 * Deltap_j); + + f2 = exp_p1i + exp_p1j; + f3 = -1.0 / p_boc2 * log(0.5 * (exp_p2i + exp_p2j)); + f1 = 0.5 * ((val_i + f2)/(val_i + f2 + f3) + + (val_j + f2)/(val_j + f2 + f3)); + + /* Now come the derivates */ + /* Bond Order pages 5-7, derivative of f1 */ + temp = f2 + f3; + u1_ij = val_i + temp; + u1_ji = val_j + temp; + Cf1A_ij = 0.5 * f3 * (1.0 / SQR(u1_ij) + + 1.0 / SQR(u1_ji)); + Cf1B_ij = -0.5 * ((u1_ij - f3) / SQR(u1_ij) + + (u1_ji - f3) / SQR(u1_ji)); + + Cf1_ij = 0.50 * (-p_boc1 * exp_p1i / u1_ij - + ((val_i+f2) / SQR(u1_ij)) * + (-p_boc1 * exp_p1i + + exp_p2i / (exp_p2i + exp_p2j)) + + -p_boc1 * exp_p1i / u1_ji - + ((val_j+f2) / SQR(u1_ji)) * + (-p_boc1 * exp_p1i + + exp_p2i / (exp_p2i + exp_p2j))); + + + Cf1_ji = -Cf1A_ij * p_boc1 * exp_p1j + + Cf1B_ij * exp_p2j / (exp_p2i + exp_p2j); + } else { + /* No overcoordination correction! */ + f1 = 1.0; + Cf1_ij = Cf1_ji = 0.0; + } + + if (twbp->v13cor >= 0.001) { + /* Correction for 1-3 bond orders */ + exp_f4 =exp(-(twbp->p_boc4 * SQR(bo_ij->BO) - + Deltap_boc_i) * twbp->p_boc3 + twbp->p_boc5); + exp_f5 =exp(-(twbp->p_boc4 * SQR(bo_ij->BO) - + Deltap_boc_j) * twbp->p_boc3 + twbp->p_boc5); + + f4 = 1. / (1. + exp_f4); + f5 = 1. / (1. + exp_f5); + f4f5 = f4 * f5; + + /* Bond Order pages 8-9, derivative of f4 and f5 */ + Cf45_ij = -f4 * exp_f4; + Cf45_ji = -f5 * exp_f5; + } else { + f4 = f5 = f4f5 = 1.0; + Cf45_ij = Cf45_ji = 0.0; + } + + /* Bond Order page 10, derivative of total bond order */ + A0_ij = f1 * f4f5; + A1_ij = -2 * twbp->p_boc3 * twbp->p_boc4 * bo_ij->BO * + (Cf45_ij + Cf45_ji); + A2_ij = Cf1_ij / f1 + twbp->p_boc3 * Cf45_ij; + A2_ji = Cf1_ji / f1 + twbp->p_boc3 * Cf45_ji; + A3_ij = A2_ij + Cf1_ij / f1; + A3_ji = A2_ji + Cf1_ji / f1; + + /* find corrected bond orders and their derivative coef */ + bo_ij->BO = bo_ij->BO * A0_ij; + bo_ij->BO_pi = bo_ij->BO_pi * A0_ij *f1; + bo_ij->BO_pi2= bo_ij->BO_pi2* A0_ij *f1; + bo_ij->BO_s = bo_ij->BO - (bo_ij->BO_pi + bo_ij->BO_pi2); + + bo_ij->C1dbo = A0_ij + bo_ij->BO * A1_ij; + bo_ij->C2dbo = bo_ij->BO * A2_ij; + bo_ij->C3dbo = bo_ij->BO * A2_ji; + + bo_ij->C1dbopi = f1*f1*f4*f5; + bo_ij->C2dbopi = bo_ij->BO_pi * A1_ij; + bo_ij->C3dbopi = bo_ij->BO_pi * A3_ij; + bo_ij->C4dbopi = bo_ij->BO_pi * A3_ji; + + bo_ij->C1dbopi2 = f1*f1*f4*f5; + bo_ij->C2dbopi2 = bo_ij->BO_pi2 * A1_ij; + bo_ij->C3dbopi2 = bo_ij->BO_pi2 * A3_ij; + bo_ij->C4dbopi2 = bo_ij->BO_pi2 * A3_ji; + } + + /* neglect bonds that are < 1e-10 */ + if (bo_ij->BO < 1e-10) + bo_ij->BO = 0.0; + if (bo_ij->BO_s < 1e-10) + bo_ij->BO_s = 0.0; + if (bo_ij->BO_pi < 1e-10) + bo_ij->BO_pi = 0.0; + if (bo_ij->BO_pi2 < 1e-10) + bo_ij->BO_pi2 = 0.0; + + workspace->total_bond_order[i] += bo_ij->BO; //now keeps total_BO + } + } + } + + // Wait for bo_ij to be updated +#if defined(_OPENMP) +#pragma omp barrier +#endif + // Try to combine the following for-loop back into the for-loop above + /*-------------------------*/ +#if defined(_OPENMP) +#pragma omp for schedule(guided) +#endif + for (i = 0; i < system->N; ++i) { + type_i = system->my_atoms[i].type; + if (type_i < 0) continue; + start_i = Start_Index(i, bonds); + end_i = End_Index(i, bonds); + + for (pj = start_i; pj < end_i; ++pj) { + j = bonds->select.bond_list[pj].nbr; + type_j = system->my_atoms[j].type; + if (type_j < 0) continue; + + if (i < j || workspace->bond_mark[j] > 3) { + // Computed in previous for-loop + } else { + /* We only need to update bond orders from bo_ji + everything else is set in uncorrected_bo calculations */ + sym_index = bonds->select.bond_list[pj].sym_index; + + bo_ij = &(bonds->select.bond_list[pj].bo_data); + bo_ji = &(bonds->select.bond_list[sym_index].bo_data); + bo_ij->BO = bo_ji->BO; + bo_ij->BO_s = bo_ji->BO_s; + bo_ij->BO_pi = bo_ji->BO_pi; + bo_ij->BO_pi2 = bo_ji->BO_pi2; + + workspace->total_bond_order[i] += bo_ij->BO;// now keeps total_BO + } + } + + } + + /*-------------------------*/ + + // Need to wait for total_bond_order to be accumulated. +#if defined(_OPENMP) +#pragma omp barrier +#endif + /* Calculate some helper variables that are used at many places + throughout force calculations */ +#if defined(_OPENMP) +#pragma omp for schedule(guided) +#endif + for (j = 0; j < system->N; ++j) { + type_j = system->my_atoms[j].type; + if (type_j < 0) continue; + sbp_j = &(system->reax_param.sbp[type_j]); + + workspace->Delta[j] = workspace->total_bond_order[j] - sbp_j->valency; + workspace->Delta_e[j] = workspace->total_bond_order[j] - sbp_j->valency_e; + workspace->Delta_boc[j] = workspace->total_bond_order[j] - + sbp_j->valency_boc; + workspace->Delta_val[j] = workspace->total_bond_order[j] - + sbp_j->valency_val; + + workspace->vlpex[j] = workspace->Delta_e[j] - + 2.0 * (int)(workspace->Delta_e[j]/2.0); + explp1 = exp(-p_lp1 * SQR(2.0 + workspace->vlpex[j])); + workspace->nlp[j] = explp1 - (int)(workspace->Delta_e[j] / 2.0); + workspace->Delta_lp[j] = sbp_j->nlp_opt - workspace->nlp[j]; + workspace->Clp[j] = 2.0 * p_lp1 * explp1 * (2.0 + workspace->vlpex[j]); + workspace->dDelta_lp[j] = workspace->Clp[j]; + + if (sbp_j->mass > 21.0) { + workspace->nlp_temp[j] = 0.5 * (sbp_j->valency_e - sbp_j->valency); + workspace->Delta_lp_temp[j] = sbp_j->nlp_opt - workspace->nlp_temp[j]; + workspace->dDelta_lp_temp[j] = 0.; + } + else { + workspace->nlp_temp[j] = workspace->nlp[j]; + workspace->Delta_lp_temp[j] = sbp_j->nlp_opt - workspace->nlp_temp[j]; + workspace->dDelta_lp_temp[j] = workspace->Clp[j]; + } + } + + } // parallel region + } +} diff --git a/src/OPENMP/reaxff_bonds_omp.cpp b/src/OPENMP/reaxff_bonds_omp.cpp new file mode 100644 index 0000000000..1a97f2a6af --- /dev/null +++ b/src/OPENMP/reaxff_bonds_omp.cpp @@ -0,0 +1,167 @@ +// clang-format off +/*---------------------------------------------------------------------- + PuReMD - Purdue ReaxFF Molecular Dynamics Program + + Copyright (2010) Purdue University + Hasan Metin Aktulga, hmaktulga@lbl.gov + Joseph Fogarty, jcfogart@mail.usf.edu + Sagar Pandit, pandit@usf.edu + Ananth Y Grama, ayg@cs.purdue.edu + + Please cite the related publication: + H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama, + "Parallel Reactive Molecular Dynamics: Numerical Methods and + Algorithmic Techniques", Parallel Computing, 38 (4-5), 245-259 + + This program is free software; you can redistribute it and/or + modify it under the terms of the GNU General Public License as + published by the Free Software Foundation; either version 2 of + the License, or (at your option) any later version. + + This program is distributed in the hope that it will be useful, + but WITHOUT ANY WARRANTY; without even the implied warranty of + MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. + See the GNU General Public License for more details: + . + ----------------------------------------------------------------------*/ + +#include "reaxff_omp.h" + +#include "fix_omp.h" +#include "pair_reaxff_omp.h" +#include "reaxff_api.h" + +#include + +using namespace LAMMPS_NS; + +/* ---------------------------------------------------------------------- */ + +namespace ReaxFF { + void BondsOMP(reax_system *system, simulation_data *data, + storage *workspace, reax_list **lists) + { + const int natoms = system->n; + reax_list *bonds = (*lists) + BONDS; + const double gp3 = system->reax_param.gp.l[3]; + const double gp4 = system->reax_param.gp.l[4]; + const double gp7 = system->reax_param.gp.l[7]; + const double gp10 = system->reax_param.gp.l[10]; + const int gp37 = (int) system->reax_param.gp.l[37]; + double total_Ebond = 0.0; + +#if defined(_OPENMP) +#pragma omp parallel default(shared) reduction(+: total_Ebond) +#endif + { + int i, j, pj; + int start_i, end_i; + int type_i, type_j; + double ebond, pow_BOs_be2, exp_be12, CEbo; + double exphu, exphua1, exphub1, exphuov, hulpov, estriph; + double decobdbo, decobdboua, decobdboub; + single_body_parameters *sbp_i, *sbp_j; + two_body_parameters *twbp; + bond_order_data *bo_ij; + + int tid = get_tid(); + long reductionOffset = (system->N * tid); + + class PairReaxFFOMP *pair_reax_ptr; + pair_reax_ptr = static_cast(system->pair_ptr); + class ThrData *thr = pair_reax_ptr->getFixOMP()->get_thr(tid); + + pair_reax_ptr->ev_setup_thr_proxy(system->pair_ptr->eflag_either, + system->pair_ptr->vflag_either, system->N, + system->pair_ptr->eatom, + system->pair_ptr->vatom, nullptr, thr); + +#if defined(_OPENMP) +#pragma omp for schedule(guided) +#endif + for (i = 0; i < natoms; ++i) { + start_i = Start_Index(i, bonds); + end_i = End_Index(i, bonds); + + for (pj = start_i; pj < end_i; ++pj) { + j = bonds->select.bond_list[pj].nbr; + + if (system->my_atoms[i].orig_id > system->my_atoms[j].orig_id) continue; + + if (system->my_atoms[i].orig_id == system->my_atoms[j].orig_id) { + if (system->my_atoms[j].x[2] < system->my_atoms[i].x[2]) continue; + if (system->my_atoms[j].x[2] == system->my_atoms[i].x[2] && + system->my_atoms[j].x[1] < system->my_atoms[i].x[1]) continue; + if (system->my_atoms[j].x[2] == system->my_atoms[i].x[2] && + system->my_atoms[j].x[1] == system->my_atoms[i].x[1] && + system->my_atoms[j].x[0] < system->my_atoms[i].x[0]) continue; + } + + /* set the pointers */ + type_i = system->my_atoms[i].type; + type_j = system->my_atoms[j].type; + sbp_i = &(system->reax_param.sbp[type_i]); + sbp_j = &(system->reax_param.sbp[type_j]); + twbp = &(system->reax_param.tbp[type_i][type_j]); + bo_ij = &(bonds->select.bond_list[pj].bo_data); + + /* calculate the constants */ + if (bo_ij->BO_s == 0.0) pow_BOs_be2 = 0.0; + else pow_BOs_be2 = pow(bo_ij->BO_s, twbp->p_be2); + exp_be12 = exp(twbp->p_be1 * (1.0 - pow_BOs_be2)); + CEbo = -twbp->De_s * exp_be12 * + (1.0 - twbp->p_be1 * twbp->p_be2 * pow_BOs_be2); + + /* calculate the Bond Energy */ + total_Ebond += ebond = + -twbp->De_s * bo_ij->BO_s * exp_be12 + -twbp->De_p * bo_ij->BO_pi + -twbp->De_pp * bo_ij->BO_pi2; + + /* tally into per-atom energy */ + if (system->pair_ptr->eflag_either) + pair_reax_ptr->ev_tally_thr_proxy(i,j,natoms,1,ebond,0.0,0.0,0.0,0.0,0.0,thr); + + /* calculate derivatives of Bond Orders */ + bo_ij->Cdbo += CEbo; + bo_ij->Cdbopi -= (CEbo + twbp->De_p); + bo_ij->Cdbopi2 -= (CEbo + twbp->De_pp); + + /* Stabilisation terminal triple bond */ + if (bo_ij->BO >= 1.00) { + if (gp37 == 2 || + (sbp_i->mass == 12.0000 && sbp_j->mass == 15.9990) || + (sbp_j->mass == 12.0000 && sbp_i->mass == 15.9990)) { + exphu = exp(-gp7 * SQR(bo_ij->BO - 2.50)); + exphua1 = exp(-gp3 * (workspace->total_bond_order[i]-bo_ij->BO)); + exphub1 = exp(-gp3 * (workspace->total_bond_order[j]-bo_ij->BO)); + exphuov = exp(gp4 * (workspace->Delta[i] + workspace->Delta[j])); + hulpov = 1.0 / (1.0 + 25.0 * exphuov); + + estriph = gp10 * exphu * hulpov * (exphua1 + exphub1); + total_Ebond += estriph; + + decobdbo = gp10 * exphu * hulpov * (exphua1 + exphub1) * + (gp3 - 2.0 * gp7 * (bo_ij->BO-2.50)); + decobdboua = -gp10 * exphu * hulpov * + (gp3*exphua1 + 25.0*gp4*exphuov*hulpov*(exphua1+exphub1)); + decobdboub = -gp10 * exphu * hulpov * + (gp3*exphub1 + 25.0*gp4*exphuov*hulpov*(exphua1+exphub1)); + + /* tally into per-atom energy */ + if (system->pair_ptr->eflag_either) + pair_reax_ptr->ev_tally_thr_proxy(i,j,natoms,1,estriph,0.0,0.0,0.0,0.0,0.0,thr); + + bo_ij->Cdbo += decobdbo; + workspace->CdDelta[i] += decobdboua; + workspace->CdDeltaReduction[reductionOffset+j] += decobdboub; + } + } + } + } // for (i) + + } // omp + + data->my_en.e_bond += total_Ebond; + } +} diff --git a/src/OPENMP/reaxff_forces_omp.cpp b/src/OPENMP/reaxff_forces_omp.cpp new file mode 100644 index 0000000000..77106a5e44 --- /dev/null +++ b/src/OPENMP/reaxff_forces_omp.cpp @@ -0,0 +1,477 @@ +// clang-format off +/*---------------------------------------------------------------------- + PuReMD - Purdue ReaxFF Molecular Dynamics Program + Website: https://www.cs.purdue.edu/puremd + + Copyright (2010) Purdue University + + Contributing authors: + H. M. Aktulga, J. Fogarty, S. Pandit, A. Grama + Corresponding author: + Hasan Metin Aktulga, Michigan State University, hma@cse.msu.edu + + Please cite the related publication: + H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama, + "Parallel Reactive Molecular Dynamics: Numerical Methods and + Algorithmic Techniques", Parallel Computing, 38 (4-5), 245-259 + + This program is free software; you can redistribute it and/or + modify it under the terms of the GNU General Public License as + published by the Free Software Foundation; either version 2 of + the License, or (at your option) any later version. + + This program is distributed in the hope that it will be useful, + but WITHOUT ANY WARRANTY; without even the implied warranty of + MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. + See the GNU General Public License for more details: + . + ----------------------------------------------------------------------*/ + +#include "reaxff_omp.h" + +#include "error.h" +#include "fix_omp.h" +#include "pair_reaxff_omp.h" + +#include "reaxff_api.h" + +#include + +using namespace LAMMPS_NS; + +namespace ReaxFF { +/* ---------------------------------------------------------------------- */ + + static void Compute_Bonded_ForcesOMP(reax_system *system, control_params *control, + simulation_data *data, storage *workspace, + reax_list **lists) + { + + BOOMP(system, workspace, lists); + BondsOMP(system, data, workspace, lists); + Atom_EnergyOMP(system, data, workspace, lists); + Valence_AnglesOMP(system, control, data, workspace, lists); + Torsion_AnglesOMP(system, control, data, workspace, lists); + if (control->hbond_cut > 0) + Hydrogen_BondsOMP(system, control, data, workspace, lists); + } + + static void Compute_NonBonded_ForcesOMP(reax_system *system, control_params *control, + simulation_data *data, storage *workspace, + reax_list **lists) + { + /* van der Waals and Coulomb interactions */ + + if (control->tabulate == 0) + vdW_Coulomb_Energy_OMP(system, control, data, workspace, lists); + else + Tabulated_vdW_Coulomb_Energy_OMP(system, control, data, workspace, lists); + } + +/* ---------------------------------------------------------------------- */ + +/* this version of Compute_Total_Force computes forces from + coefficients accumulated by all interaction functions. + Saves enormous time & space! */ + static void Compute_Total_ForceOMP(reax_system *system, control_params *control, + storage *workspace, reax_list **lists) + { + int natoms = system->N; + int nthreads = control->nthreads; + long totalReductionSize = (bigint)system->N * nthreads; + reax_list *bonds = (*lists) + BONDS; + +#if defined(_OPENMP) +#pragma omp parallel default(shared) //LMP_DEFAULT_NONE +#endif + { + int i, j, k, pj, pk, start_j, end_j; + + int tid = get_tid(); + bond_order_data *bo_jk; + + class PairReaxFFOMP *pair_reax_ptr; + pair_reax_ptr = static_cast(system->pair_ptr); + class ThrData *thr = pair_reax_ptr->getFixOMP()->get_thr(tid); + + pair_reax_ptr->ev_setup_thr_proxy(0, 1, natoms, system->pair_ptr->eatom, + system->pair_ptr->vatom, nullptr, thr); + +#if defined(_OPENMP) +#pragma omp for schedule(guided) +#endif + for (i = 0; i < system->N; ++i) { + for (j = 0; j < nthreads; ++j) + workspace->CdDelta[i] += workspace->CdDeltaReduction[system->N*j+i]; + } + +#if defined(_OPENMP) +#pragma omp for schedule(dynamic,50) +#endif + for (j = 0; j < system->N; ++j) { + start_j = Start_Index(j, bonds); + end_j = End_Index(j, bonds); + + for (pk = start_j; pk < end_j; ++pk) { + bo_jk = &(bonds->select.bond_list[pk].bo_data); + for (k = 0; k < nthreads; ++k) + bo_jk->Cdbo += bo_jk->CdboReduction[k]; + } + } + +#if defined(_OPENMP) +#pragma omp for schedule(dynamic,50) +#endif + for (i = 0; i < system->N; ++i) { + const int startj = Start_Index(i, bonds); + const int endj = End_Index(i, bonds); + for (pj = startj; pj < endj; ++pj) + if (i < bonds->select.bond_list[pj].nbr) + Add_dBond_to_ForcesOMP(system, i, pj, workspace, lists); + } + + pair_reax_ptr->reduce_thr_proxy(system->pair_ptr, 0, 1, thr); + +#if defined(_OPENMP) +#pragma omp for schedule(guided) +#endif + for (i = 0; i < system->N; ++i) { + for (j = 0; j < nthreads; ++j) + rvec_Add(workspace->f[i], workspace->forceReduction[system->N*j+i]); + } + + +#if defined(_OPENMP) +#pragma omp for schedule(guided) +#endif + for (i = 0; i < totalReductionSize; i++) { + workspace->forceReduction[i][0] = 0; + workspace->forceReduction[i][1] = 0; + workspace->forceReduction[i][2] = 0; + workspace->CdDeltaReduction[i] = 0; + } + } // parallel region + } + +/* ---------------------------------------------------------------------- */ + + static void Validate_ListsOMP(reax_system *system, reax_list **lists, + int step, int n, int N, int numH) + { + int comp, Hindex; + reax_list *bonds, *hbonds; + double saferzone = system->saferzone; + +#if defined(_OPENMP) +#pragma omp parallel default(shared) private(comp,Hindex) +#endif + { + + /* bond list */ + if (N > 0) { + bonds = *lists + BONDS; + +#if defined(_OPENMP) +#pragma omp for schedule(guided) +#endif + for (int i = 0; i < N; ++i) { + system->my_atoms[i].num_bonds = MAX(Num_Entries(i,bonds)*2, MIN_BONDS); + + if (i < N-1) + comp = Start_Index(i+1, bonds); + else comp = bonds->num_intrs; + + if (End_Index(i, bonds) > comp) + system->error_ptr->one(FLERR, fmt::format("step {}: bondchk failed: " + "i={} end(i)={} str(i+1)={}\n", + step,i,End_Index(i,bonds),comp)); + } + } + + + /* hbonds list */ + if (numH > 0) { + hbonds = *lists + HBONDS; + +#if defined(_OPENMP) +#pragma omp for schedule(guided) +#endif + for (int i = 0; i < n; ++i) { + Hindex = system->my_atoms[i].Hindex; + if (Hindex > -1) { + system->my_atoms[i].num_hbonds = + (int)(MAX(Num_Entries(Hindex,hbonds)*saferzone,system->minhbonds)); + + if (Hindex < numH-1) + comp = Start_Index(Hindex+1, hbonds); + else comp = hbonds->num_intrs; + + if (End_Index(Hindex, hbonds) > comp) + system->error_ptr->one(FLERR, fmt::format("step {}: hbondchk failed: " + "H={} end(H)={} str(H+1)={}\n", + step, Hindex,End_Index(Hindex,hbonds),comp)); + } + } + } + + } // omp parallel + } + + + void Init_Forces_noQEq_OMP(reax_system *system, control_params *control, + simulation_data *data, storage *workspace, + reax_list **lists) { + int j, pj; + int start_i, end_i; + int type_i, type_j; + int ihb, jhb, ihb_top, jhb_top; + double cutoff; + single_body_parameters *sbp_i, *sbp_j; + two_body_parameters *twbp; + far_neighbor_data *nbr_pj; + reax_atom *atom_i, *atom_j; + reax_list *far_nbrs = *lists + FAR_NBRS; + reax_list *bonds = *lists + BONDS; + reax_list *hbonds = *lists + HBONDS; + int num_bonds = 0; + int num_hbonds = 0; + int btop_i = 0; + + // We will use CdDeltaReduction as a temporary (double) buffer to accumulate total_bond_order + // This is safe because CdDeltaReduction is currently zeroed and its accumulation doesn't start until BondsOMP() + double * tmp_bond_order = workspace->CdDeltaReduction; + + // We do the same with forceReduction as a temporary (rvec) buffer to accumulate dDeltap_self + // This is safe because forceReduction is currently zeroed and its accumulation does start until Hydrogen_BondsOMP() + rvec * tmp_ddelta = workspace->forceReduction; + + /* uncorrected bond orders */ + cutoff = control->bond_cut; + +#if defined(_OPENMP) +#pragma omp parallel default(shared) \ + private(atom_i, type_i, start_i, end_i, sbp_i, btop_i, ihb, ihb_top, \ + atom_j, type_j, pj, sbp_j, nbr_pj, jhb, twbp) +#endif + { + + int nthreads = control->nthreads; + int tid = get_tid(); + long reductionOffset = (bigint)system->N * tid; + long totalReductionSize = (bigint)system->N * nthreads; + +#if defined(_OPENMP) +#pragma omp for schedule(dynamic,50) reduction(+:num_bonds) +#endif + for (int i = 0; i < system->N; ++i) { + atom_i = &(system->my_atoms[i]); + type_i = atom_i->type; + sbp_i = &(system->reax_param.sbp[type_i]); + + start_i = Start_Index(i, far_nbrs); + end_i = End_Index(i, far_nbrs); + + for (pj = start_i; pj < end_i; ++pj) { + nbr_pj = &(far_nbrs->select.far_nbr_list[pj]); + if (nbr_pj->d <= cutoff) { + int j = nbr_pj->nbr; + atom_j = &(system->my_atoms[j]); + type_j = atom_j->type; + sbp_j = &(system->reax_param.sbp[type_j]); + twbp = &(system->reax_param.tbp[type_i][type_j]); + + // Trying to minimize time spent in critical section by moving initial part of BOp() + // outside of critical section. + + // Start top portion of BOp() + double C12, C34, C56; + double BO, BO_s, BO_pi, BO_pi2; + double bo_cut = control->bo_cut; + + if (sbp_i->r_s > 0.0 && sbp_j->r_s > 0.0) { + C12 = twbp->p_bo1 * pow(nbr_pj->d / twbp->r_s, twbp->p_bo2); + BO_s = (1.0 + bo_cut) * exp(C12); + } + else BO_s = C12 = 0.0; + + if (sbp_i->r_pi > 0.0 && sbp_j->r_pi > 0.0) { + C34 = twbp->p_bo3 * pow(nbr_pj->d / twbp->r_p, twbp->p_bo4); + BO_pi = exp(C34); + } + else BO_pi = C34 = 0.0; + + if (sbp_i->r_pi_pi > 0.0 && sbp_j->r_pi_pi > 0.0) { + C56 = twbp->p_bo5 * pow(nbr_pj->d / twbp->r_pp, twbp->p_bo6); + BO_pi2= exp(C56); + } + else BO_pi2 = C56 = 0.0; + + /* Initially BO values are the uncorrected ones, page 1 */ + BO = BO_s + BO_pi + BO_pi2; + // End top portion of BOp() + + if (BO >= bo_cut) { + int btop_j; + + // Update indices in critical section +#if defined(_OPENMP) +#pragma omp critical +#endif + { + btop_i = End_Index(i, bonds); + btop_j = End_Index(j, bonds); + Set_End_Index(j, btop_j+1, bonds); + Set_End_Index(i, btop_i+1, bonds); + } // omp critical + + // Finish remaining BOp() work + BOp_OMP(workspace, bonds, bo_cut, + i , btop_i, nbr_pj, sbp_i, sbp_j, twbp, btop_j, + C12, C34, C56, BO, BO_s, BO_pi, BO_pi2); + + bond_data * ibond = &(bonds->select.bond_list[btop_i]); + bond_order_data * bo_ij = &(ibond->bo_data); + + bond_data * jbond = &(bonds->select.bond_list[btop_j]); + bond_order_data * bo_ji = &(jbond->bo_data); + + workspace->total_bond_order[i] += bo_ij->BO; + tmp_bond_order[reductionOffset + j] += bo_ji->BO; + + rvec_Add(workspace->dDeltap_self[i], bo_ij->dBOp); + rvec_Add(tmp_ddelta[reductionOffset + j], bo_ji->dBOp); + + btop_i++; + num_bonds++; + } // if (BO>=bo_cut) + + } // if (cutoff) + + } // for (pj) + } // for (i) + + // Need to wait for all indices and tmp arrays accumulated. +#if defined(_OPENMP) +#pragma omp barrier +#endif + +#if defined(_OPENMP) +#pragma omp for schedule(dynamic,50) +#endif + for (int i=0; iN; i++) + for (int t=0; tN + i; + workspace->dDeltap_self[i][0] += tmp_ddelta[indx][0]; + workspace->dDeltap_self[i][1] += tmp_ddelta[indx][1]; + workspace->dDeltap_self[i][2] += tmp_ddelta[indx][2]; + workspace->total_bond_order[i] += tmp_bond_order[indx]; + } + + /* hydrogen bond list */ + if (control->hbond_cut > 0) { + cutoff = control->hbond_cut; + +#if defined(_OPENMP) +#pragma omp for schedule(dynamic,50) reduction(+ : num_hbonds) +#endif + for (int i = 0; i < system->n; ++i) { + atom_i = &(system->my_atoms[i]); + type_i = atom_i->type; + sbp_i = &(system->reax_param.sbp[type_i]); + ihb = sbp_i->p_hbond; + +#if defined(_OPENMP) +#pragma omp critical +#endif + { + + if (ihb == 1 || ihb == 2) { + start_i = Start_Index(i, far_nbrs); + end_i = End_Index(i, far_nbrs); + + for (pj = start_i; pj < end_i; ++pj) { + nbr_pj = &(far_nbrs->select.far_nbr_list[pj]); + j = nbr_pj->nbr; + atom_j = &(system->my_atoms[j]); + type_j = atom_j->type; + if (type_j < 0) continue; + sbp_j = &(system->reax_param.sbp[type_j]); + jhb = sbp_j->p_hbond; + + if (nbr_pj->d <= control->hbond_cut) { + int iflag = 0; + int jflag = 0; + + if (ihb==1 && jhb==2) iflag = 1; + else if (jn && ihb == 2 && jhb == 1) jflag = 1; + + if (iflag || jflag) { + if (iflag) { + ihb_top = End_Index(atom_i->Hindex, hbonds); + Set_End_Index(atom_i->Hindex, ihb_top+1, hbonds); + } else if (jflag) { + jhb_top = End_Index(atom_j->Hindex, hbonds); + Set_End_Index(atom_j->Hindex, jhb_top+1, hbonds); + } + + if (iflag) { + hbonds->select.hbond_list[ihb_top].nbr = j; + hbonds->select.hbond_list[ihb_top].scl = 1; + hbonds->select.hbond_list[ihb_top].ptr = nbr_pj; + } else if (jflag) { + hbonds->select.hbond_list[jhb_top].nbr = i; + hbonds->select.hbond_list[jhb_top].scl = -1; + hbonds->select.hbond_list[jhb_top].ptr = nbr_pj; + } + + num_hbonds++; + } // if (iflag || jflag) + + } + } + } + + } // omp critical + } + + } // if (control->hbond > 0) + + // Zero buffers for others to use as intended. +#if defined(_OPENMP) +#pragma omp for schedule(guided) +#endif + for (int i=0; irealloc.num_bonds = num_bonds; + workspace->realloc.num_hbonds = num_hbonds; + + Validate_ListsOMP(system, lists, data->step, + system->n, system->N, system->numH); + } + +/* ---------------------------------------------------------------------- */ + + void Compute_ForcesOMP(reax_system *system, control_params *control, + simulation_data *data, storage *workspace, + reax_list **lists) + { + // Init Forces + Init_Forces_noQEq_OMP(system, control, data, workspace, lists); + + // Bonded Interactions + Compute_Bonded_ForcesOMP(system, control, data, workspace, lists); + + // Nonbonded Interactions + Compute_NonBonded_ForcesOMP(system, control, data, workspace, lists); + + // Total Force + Compute_Total_ForceOMP(system, control, workspace, lists); + } +} diff --git a/src/OPENMP/reaxff_hydrogen_bonds_omp.cpp b/src/OPENMP/reaxff_hydrogen_bonds_omp.cpp new file mode 100644 index 0000000000..64bbbf56b1 --- /dev/null +++ b/src/OPENMP/reaxff_hydrogen_bonds_omp.cpp @@ -0,0 +1,204 @@ +// clang-format off +/*---------------------------------------------------------------------- + PuReMD - Purdue ReaxFF Molecular Dynamics Program + Website: https://www.cs.purdue.edu/puremd + + Copyright (2010) Purdue University + + Contributing authors: + H. M. Aktulga, J. Fogarty, S. Pandit, A. Grama + Corresponding author: + Hasan Metin Aktulga, Michigan State University, hma@cse.msu.edu + + Please cite the related publication: + H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama, + "Parallel Reactive Molecular Dynamics: Numerical Methods and + Algorithmic Techniques", Parallel Computing, 38 (4-5), 245-259 + + This program is free software; you can redistribute it and/or + modify it under the terms of the GNU General Public License as + published by the Free Software Foundation; either version 2 of + the License, or (at your option) any later version. + + This program is distributed in the hope that it will be useful, + but WITHOUT ANY WARRANTY; without even the implied warranty of + MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. + See the GNU General Public License for more details: + . + ----------------------------------------------------------------------*/ + +#include "reaxff_omp.h" + +#include "fix_omp.h" +#include "pair_reaxff_omp.h" + +#include "reaxff_api.h" + +#include + +using namespace LAMMPS_NS; + +namespace ReaxFF { + + /* ---------------------------------------------------------------------- */ + + void Hydrogen_BondsOMP(reax_system *system, control_params *control, + simulation_data *data, storage *workspace, reax_list **lists) + { + + const int nthreads = control->nthreads; + +#if defined(_OPENMP) +#pragma omp parallel default(shared) //LMP_DEFAULT_NONE +#endif + { + int i, j, k, pi, pk; + int type_i, type_j, type_k; + int start_j, end_j, hb_start_j, hb_end_j; + int hblist[MAX_BONDS]; + int itr, top; + int num_hb_intrs = 0; + double r_jk, theta, cos_theta, sin_xhz4, cos_xhz1, sin_theta2; + double e_hb, e_hb_thr = 0.0, exp_hb2, exp_hb3, CEhb1, CEhb2, CEhb3; + rvec dcos_theta_di, dcos_theta_dj, dcos_theta_dk; + rvec dvec_jk; + hbond_parameters *hbp; + bond_order_data *bo_ij; + bond_data *pbond_ij; + far_neighbor_data *nbr_jk; + reax_list *bonds, *hbonds; + bond_data *bond_list; + hbond_data *hbond_list; + + // tally variables + double fi_tmp[3], fk_tmp[3], delij[3], delkj[3]; + + bonds = (*lists) + BONDS; + bond_list = bonds->select.bond_list; + hbonds = (*lists) + HBONDS; + hbond_list = hbonds->select.hbond_list; + + int natoms = system->n; + int tid = get_tid(); + + const int idelta = 1 + natoms/nthreads; + int ifrom = tid*idelta; + int ito = ((ifrom + idelta) > natoms) ? natoms : ifrom + idelta; + + long reductionOffset = (system->N * tid); + + class PairReaxFFOMP *pair_reax_ptr; + pair_reax_ptr = static_cast(system->pair_ptr); + + class ThrData *thr = pair_reax_ptr->getFixOMP()->get_thr(tid); + + /* loops below discover the Hydrogen bonds between i-j-k triplets. + here j is H atom and there has to be some bond between i and j. + Hydrogen bond is between j and k. + so in this function i->X, j->H, k->Z when we map + variables onto the ones in the handout.*/ + // for (j = 0; j < system->n; ++j) + for (j = ifrom; j < ito; ++j) { + /* j has to be of type H */ + if (system->reax_param.sbp[system->my_atoms[j].type].p_hbond == 1) { + /*set j's variables */ + type_j = system->my_atoms[j].type; + start_j = Start_Index(j, bonds); + end_j = End_Index(j, bonds); + hb_start_j = Start_Index(system->my_atoms[j].Hindex, hbonds); + hb_end_j = End_Index(system->my_atoms[j].Hindex, hbonds); + if (type_j < 0) continue; + + top = 0; + for (pi = start_j; pi < end_j; ++pi) { + pbond_ij = &(bond_list[pi]); + i = pbond_ij->nbr; + type_i = system->my_atoms[i].type; + if (type_i < 0) continue; + bo_ij = &(pbond_ij->bo_data); + + if (system->reax_param.sbp[type_i].p_hbond == 2 && + bo_ij->BO >= HB_THRESHOLD) + hblist[top++] = pi; + } + + for (pk = hb_start_j; pk < hb_end_j; ++pk) { + /* set k's varibles */ + k = hbond_list[pk].nbr; + type_k = system->my_atoms[k].type; + if (type_k < 0) continue; + nbr_jk = hbond_list[pk].ptr; + r_jk = nbr_jk->d; + rvec_Scale(dvec_jk, hbond_list[pk].scl, nbr_jk->dvec); + + for (itr = 0; itr < top; ++itr) { + pi = hblist[itr]; + pbond_ij = &(bonds->select.bond_list[pi]); + i = pbond_ij->nbr; + + if (system->my_atoms[i].orig_id != system->my_atoms[k].orig_id) { + bo_ij = &(pbond_ij->bo_data); + type_i = system->my_atoms[i].type; + if (type_i < 0) continue; + hbp = &(system->reax_param.hbp[type_i][type_j][type_k]); + ++num_hb_intrs; + + Calculate_Theta(pbond_ij->dvec, pbond_ij->d, dvec_jk, r_jk, + &theta, &cos_theta); + /* the derivative of cos(theta) */ + Calculate_dCos_ThetaOMP(pbond_ij->dvec, pbond_ij->d, dvec_jk, r_jk, + &dcos_theta_di, &dcos_theta_dj, + &dcos_theta_dk); + + /* hydrogen bond energy*/ + sin_theta2 = sin(theta/2.0); + sin_xhz4 = SQR(sin_theta2); + sin_xhz4 *= sin_xhz4; + cos_xhz1 = (1.0 - cos_theta); + exp_hb2 = exp(-hbp->p_hb2 * bo_ij->BO); + exp_hb3 = exp(-hbp->p_hb3 * (hbp->r0_hb / r_jk + + r_jk / hbp->r0_hb - 2.0)); + + e_hb_thr += e_hb = hbp->p_hb1 * (1.0 - exp_hb2) * exp_hb3 * sin_xhz4; + + CEhb1 = hbp->p_hb1 * hbp->p_hb2 * exp_hb2 * exp_hb3 * sin_xhz4; + CEhb2 = -hbp->p_hb1/2.0 * (1.0 - exp_hb2) * exp_hb3 * cos_xhz1; + CEhb3 = -hbp->p_hb3 * + (-hbp->r0_hb / SQR(r_jk) + 1.0 / hbp->r0_hb) * e_hb; + + /* hydrogen bond forces */ + bo_ij->Cdbo += CEhb1; // dbo term + + // dcos terms + rvec_ScaledAdd(workspace->forceReduction[reductionOffset+i], +CEhb2, dcos_theta_di); + rvec_ScaledAdd(workspace->forceReduction[reductionOffset+j], +CEhb2, dcos_theta_dj); + rvec_ScaledAdd(workspace->forceReduction[reductionOffset+k], +CEhb2, dcos_theta_dk); + // dr terms + rvec_ScaledAdd(workspace->forceReduction[reductionOffset+j], -CEhb3/r_jk, dvec_jk); + rvec_ScaledAdd(workspace->forceReduction[reductionOffset+k], +CEhb3/r_jk, dvec_jk); + + /* tally into per-atom virials */ + if (system->pair_ptr->vflag_either || system->pair_ptr->eflag_either) { + rvec_ScaledSum(delij, 1., system->my_atoms[j].x, -1., system->my_atoms[i].x); + rvec_ScaledSum(delkj, 1., system->my_atoms[j].x, -1., system->my_atoms[k].x); + + rvec_Scale(fi_tmp, CEhb2, dcos_theta_di); + rvec_Scale(fk_tmp, CEhb2, dcos_theta_dk); + rvec_ScaledAdd(fk_tmp, CEhb3/r_jk, dvec_jk); + + pair_reax_ptr->ev_tally3_thr_proxy(i,j,k,e_hb,0.0,fi_tmp,fk_tmp,delij,delkj,thr); + } + } + } + } + } + } +#if defined(_OPENMP) +#pragma omp critical +#endif + { + data->my_en.e_hb += e_hb_thr; + } + } + } +} diff --git a/src/OPENMP/reaxff_init_md_omp.cpp b/src/OPENMP/reaxff_init_md_omp.cpp new file mode 100644 index 0000000000..a0100e648a --- /dev/null +++ b/src/OPENMP/reaxff_init_md_omp.cpp @@ -0,0 +1,104 @@ +// clang-format off +/*---------------------------------------------------------------------- + PuReMD - Purdue ReaxFF Molecular Dynamics Program + + Copyright (2010) Purdue University + + Contributing authors: + H. M. Aktulga, J. Fogarty, S. Pandit, A. Grama + Corresponding author: + Hasan Metin Aktulga, Michigan State University, hma@cse.msu.edu + + Please cite the related publication: + H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama, + "Parallel Reactive Molecular Dynamics: Numerical Methods and + Algorithmic Techniques", Parallel Computing, 38 (4-5), 245-259 + + This program is free software; you can redistribute it and/or + modify it under the terms of the GNU General Public License as + published by the Free Software Foundation; either version 2 of + the License, or (at your option) any later version. + + This program is distributed in the hope that it will be useful, + but WITHOUT ANY WARRANTY; without even the implied warranty of + MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. + See the GNU General Public License for more details: + . + ----------------------------------------------------------------------*/ + +#include "reaxff_omp.h" +#include "reaxff_api.h" + +#include "error.h" + +#include +#include + +namespace ReaxFF { + static void Init_ListsOMP(reax_system *system, control_params *control, + reax_list **lists) + { + int i, total_hbonds, total_bonds, bond_cap, num_3body, cap_3body, Htop; + int *hb_top, *bond_top; + + int mincap = system->mincap; + double safezone = system->safezone; + double saferzone = system->saferzone; + auto error = system->error_ptr; + + bond_top = (int*) calloc(system->total_cap, sizeof(int)); + hb_top = (int*) calloc(system->local_cap, sizeof(int)); + Estimate_Storages(system, control, lists, + &Htop, hb_top, bond_top, &num_3body); + + if (control->hbond_cut > 0) { + /* init H indexes */ + total_hbonds = 0; + for (i = 0; i < system->n; ++i) { + system->my_atoms[i].num_hbonds = hb_top[i]; + total_hbonds += hb_top[i]; + } + total_hbonds = (int)(MAX(total_hbonds*saferzone,mincap*system->minhbonds)); + + Make_List(system->Hcap, total_hbonds, TYP_HBOND,*lists+HBONDS); + (*lists+HBONDS)->error_ptr = system->error_ptr; + } + + total_bonds = 0; + for (i = 0; i < system->N; ++i) { + system->my_atoms[i].num_bonds = bond_top[i]; + total_bonds += bond_top[i]; + } + bond_cap = (int)(MAX(total_bonds*safezone, mincap*MIN_BONDS)); + + Make_List(system->total_cap, bond_cap, TYP_BOND,*lists+BONDS); + (*lists+BONDS)->error_ptr = system->error_ptr; + + int nthreads = control->nthreads; + reax_list *bonds = (*lists)+BONDS; + + for (i = 0; i < bonds->num_intrs; ++i) + bonds->select.bond_list[i].bo_data.CdboReduction = + (double*) smalloc(error, sizeof(double)*nthreads, "CdboReduction"); + + /* 3bodies list */ + cap_3body = (int)(MAX(num_3body*safezone, MIN_3BODIES)); + Make_List(bond_cap, cap_3body, TYP_THREE_BODY,*lists+THREE_BODIES); + (*lists+THREE_BODIES)->error_ptr = system->error_ptr; + + free(hb_top); + free(bond_top); + } + + void InitializeOMP(reax_system *system, control_params *control, + simulation_data *data, storage *workspace, + reax_list **lists, MPI_Comm world) + { + Init_System(system,control); + Init_Simulation_Data(data); + Init_Workspace(system,control,workspace); + Init_ListsOMP(system,control,lists); + if (control->tabulate) + Init_Lookup_Tables(system,control,workspace,world); + } +} diff --git a/src/OPENMP/reaxff_multi_body_omp.cpp b/src/OPENMP/reaxff_multi_body_omp.cpp new file mode 100644 index 0000000000..17b93d7487 --- /dev/null +++ b/src/OPENMP/reaxff_multi_body_omp.cpp @@ -0,0 +1,274 @@ +// clang-format off +/*---------------------------------------------------------------------- + PuReMD - Purdue ReaxFF Molecular Dynamics Program + Website: https://www.cs.purdue.edu/puremd + + Copyright (2010) Purdue University + + Contributing authors: + H. M. Aktulga, J. Fogarty, S. Pandit, A. Grama + Corresponding author: + Hasan Metin Aktulga, Michigan State University, hma@cse.msu.edu + + Please cite the related publication: + H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama, + "Parallel Reactive Molecular Dynamics: Numerical Methods and + Algorithmic Techniques", Parallel Computing, 38 (4-5), 245-259 + + This program is free software; you can redistribute it and/or + modify it under the terms of the GNU General Public License as + published by the Free Software Foundation; either version 2 of + the License, or (at your option) any later version. + + This program is distributed in the hope that it will be useful, + but WITHOUT ANY WARRANTY; without even the implied warranty of + MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. + See the GNU General Public License for more details: + . + ----------------------------------------------------------------------*/ + +#include "reaxff_omp.h" + +#include "fix_omp.h" +#include "pair_reaxff_omp.h" + +#include "reaxff_api.h" + +#include +#include + +using namespace LAMMPS_NS; + +/* ---------------------------------------------------------------------- */ + +namespace ReaxFF { + void Atom_EnergyOMP(reax_system *system, simulation_data *data, + storage *workspace, reax_list **lists) + { + /* Initialize parameters */ + const double p_lp3 = system->reax_param.gp.l[5]; + const double p_ovun3 = system->reax_param.gp.l[32]; + const double p_ovun4 = system->reax_param.gp.l[31]; + const double p_ovun6 = system->reax_param.gp.l[6]; + const double p_ovun7 = system->reax_param.gp.l[8]; + const double p_ovun8 = system->reax_param.gp.l[9]; + + reax_list *bonds = (*lists) + BONDS; + + double total_Elp = 0.0; + double total_Eun = 0.0; + double total_Eov = 0.0; + +#if defined(_OPENMP) +#pragma omp parallel default(shared) reduction(+:total_Elp, total_Eun, total_Eov) +#endif + { + int i, j, pj, type_i, type_j; + double Delta_lpcorr, dfvl; + double e_lp, expvd2, inv_expvd2, dElp, CElp, DlpVi; + double e_lph, Di, vov3, deahu2dbo, deahu2dsbo; + double e_ov, CEover1, CEover2, CEover3, CEover4; + double exp_ovun1, exp_ovun2, sum_ovun1, sum_ovun2; + double exp_ovun2n, exp_ovun6, exp_ovun8; + double inv_exp_ovun1, inv_exp_ovun2, inv_exp_ovun2n, inv_exp_ovun8; + double e_un, CEunder1, CEunder2, CEunder3, CEunder4; + double eng_tmp; + double p_lp2, p_ovun2, p_ovun5; + int numbonds; + + single_body_parameters *sbp_i; + two_body_parameters *twbp; + bond_data *pbond; + bond_order_data *bo_ij; + + int tid = get_tid(); + + long reductionOffset = (system->N * tid); + class PairReaxFFOMP *pair_reax_ptr; + pair_reax_ptr = static_cast(system->pair_ptr); + class ThrData *thr = pair_reax_ptr->getFixOMP()->get_thr(tid); + +#if defined(_OPENMP) +#pragma omp for schedule(guided) +#endif + for (i = 0; i < system->n; ++i) { + type_i = system->my_atoms[i].type; + if (type_i < 0) continue; + sbp_i = &(system->reax_param.sbp[type_i]); + + /* lone-pair Energy */ + p_lp2 = sbp_i->p_lp2; + expvd2 = exp(-75 * workspace->Delta_lp[i]); + inv_expvd2 = 1. / (1. + expvd2); + + numbonds = 0; + e_lp = 0.0; + for (pj = Start_Index(i, bonds); pj < End_Index(i, bonds); ++pj) + numbonds ++; + + /* calculate the energy */ + if (numbonds > 0) + total_Elp += e_lp = + p_lp2 * workspace->Delta_lp[i] * inv_expvd2; + + dElp = p_lp2 * inv_expvd2 + + 75 * p_lp2 * workspace->Delta_lp[i] * expvd2 * SQR(inv_expvd2); + CElp = dElp * workspace->dDelta_lp[i]; + + if (numbonds > 0) workspace->CdDelta[i] += CElp; // lp - 1st term + + /* tally into per-atom energy */ + if (system->pair_ptr->eflag_either) + pair_reax_ptr->ev_tally_thr_proxy( i, i, system->n, 1, + e_lp, 0.0, 0.0, 0.0, 0.0, 0.0, thr); + + /* correction for C2 */ + if (p_lp3 > 0.001 && !strcmp(system->reax_param.sbp[type_i].name, "C")) + for (pj = Start_Index(i, bonds); pj < End_Index(i, bonds); ++pj) { + j = bonds->select.bond_list[pj].nbr; + type_j = system->my_atoms[j].type; + if (type_j < 0) continue; + + if (!strcmp(system->reax_param.sbp[type_j].name, "C")) { + twbp = &(system->reax_param.tbp[type_i][type_j]); + bo_ij = &(bonds->select.bond_list[pj].bo_data); + Di = workspace->Delta[i]; + vov3 = bo_ij->BO - Di - 0.040*pow(Di, 4.); + + if (vov3 > 3.) { + total_Elp += e_lph = p_lp3 * SQR(vov3-3.0); + + deahu2dbo = 2.*p_lp3*(vov3 - 3.); + deahu2dsbo = 2.*p_lp3*(vov3 - 3.)*(-1. - 0.16*pow(Di, 3.)); + + bo_ij->Cdbo += deahu2dbo; + workspace->CdDelta[i] += deahu2dsbo; + + /* tally into per-atom energy */ + if (system->pair_ptr->eflag_either) + pair_reax_ptr->ev_tally_thr_proxy( i, j, system->n, 1, + e_lph, 0.0, 0.0, 0.0, 0.0, 0.0, thr); + } + } + } + } +#if defined(_OPENMP) +#pragma omp barrier +#pragma omp for schedule(guided) +#endif + for (i = 0; i < system->n; ++i) { + type_i = system->my_atoms[i].type; + if (type_i < 0) continue; + sbp_i = &(system->reax_param.sbp[type_i]); + + /* over-coordination energy */ + if (sbp_i->mass > 21.0) + dfvl = 0.0; + else dfvl = 1.0; // only for 1st-row elements + + p_ovun2 = sbp_i->p_ovun2; + sum_ovun1 = sum_ovun2 = 0; + for (pj = Start_Index(i, bonds); pj < End_Index(i, bonds); ++pj) { + j = bonds->select.bond_list[pj].nbr; + type_j = system->my_atoms[j].type; + if (type_j < 0) continue; + bo_ij = &(bonds->select.bond_list[pj].bo_data); + twbp = &(system->reax_param.tbp[type_i][type_j]); + + sum_ovun1 += twbp->p_ovun1 * twbp->De_s * bo_ij->BO; + sum_ovun2 += (workspace->Delta[j] - dfvl*workspace->Delta_lp_temp[j])* + (bo_ij->BO_pi + bo_ij->BO_pi2); + } + + exp_ovun1 = p_ovun3 * exp(p_ovun4 * sum_ovun2); + inv_exp_ovun1 = 1.0 / (1 + exp_ovun1); + Delta_lpcorr = workspace->Delta[i] - + (dfvl * workspace->Delta_lp_temp[i]) * inv_exp_ovun1; + + exp_ovun2 = exp(p_ovun2 * Delta_lpcorr); + inv_exp_ovun2 = 1.0 / (1.0 + exp_ovun2); + + DlpVi = 1.0 / (Delta_lpcorr + sbp_i->valency + 1e-8); + CEover1 = Delta_lpcorr * DlpVi * inv_exp_ovun2; + + total_Eov += e_ov = sum_ovun1 * CEover1; + + CEover2 = sum_ovun1 * DlpVi * inv_exp_ovun2 * + (1.0 - Delta_lpcorr * (DlpVi + p_ovun2 * exp_ovun2 * inv_exp_ovun2)); + + CEover3 = CEover2 * (1.0 - dfvl * workspace->dDelta_lp[i] * inv_exp_ovun1); + + CEover4 = CEover2 * (dfvl * workspace->Delta_lp_temp[i]) * + p_ovun4 * exp_ovun1 * SQR(inv_exp_ovun1); + + + /* under-coordination potential */ + p_ovun2 = sbp_i->p_ovun2; + p_ovun5 = sbp_i->p_ovun5; + + exp_ovun2n = 1.0 / exp_ovun2; + exp_ovun6 = exp(p_ovun6 * Delta_lpcorr); + exp_ovun8 = p_ovun7 * exp(p_ovun8 * sum_ovun2); + inv_exp_ovun2n = 1.0 / (1.0 + exp_ovun2n); + inv_exp_ovun8 = 1.0 / (1.0 + exp_ovun8); + + numbonds = 0; + e_un = 0.0; + for (pj = Start_Index(i, bonds); pj < End_Index(i, bonds); ++pj) + numbonds ++; + + if (numbonds > 0) total_Eun += e_un = + -p_ovun5 * (1.0 - exp_ovun6) * inv_exp_ovun2n * inv_exp_ovun8; + + CEunder1 = inv_exp_ovun2n * + (p_ovun5 * p_ovun6 * exp_ovun6 * inv_exp_ovun8 + + p_ovun2 * e_un * exp_ovun2n); + CEunder2 = -e_un * p_ovun8 * exp_ovun8 * inv_exp_ovun8; + CEunder3 = CEunder1 * (1.0 - dfvl*workspace->dDelta_lp[i]*inv_exp_ovun1); + CEunder4 = CEunder1 * (dfvl*workspace->Delta_lp_temp[i]) * + p_ovun4 * exp_ovun1 * SQR(inv_exp_ovun1) + CEunder2; + + /* tally into per-atom energy */ + if (system->pair_ptr->eflag_either) { + eng_tmp = e_ov; + if (numbonds > 0) eng_tmp+= e_un; + pair_reax_ptr->ev_tally_thr_proxy( i, i, system->n, 1, + eng_tmp, 0.0, 0.0, 0.0, 0.0, 0.0, thr); + } + + /* forces */ + workspace->CdDelta[i] += CEover3; // OvCoor - 2nd term + if (numbonds > 0) workspace->CdDelta[i] += CEunder3; // UnCoor - 1st term + + for (pj = Start_Index(i, bonds); pj < End_Index(i, bonds); ++pj) { + pbond = &(bonds->select.bond_list[pj]); + j = pbond->nbr; + bo_ij = &(pbond->bo_data); + twbp = &(system->reax_param.tbp[system->my_atoms[i].type] + [system->my_atoms[pbond->nbr].type]); + + bo_ij->Cdbo += CEover1 * twbp->p_ovun1 * twbp->De_s; // OvCoor-1st + workspace->CdDeltaReduction[reductionOffset+j] += + CEover4 * (1.0 - dfvl*workspace->dDelta_lp[j]) * (bo_ij->BO_pi + bo_ij->BO_pi2); // OvCoor-3a + + bo_ij->Cdbopi += CEover4 * + (workspace->Delta[j] - dfvl*workspace->Delta_lp_temp[j]); // OvCoor-3b + bo_ij->Cdbopi2 += CEover4 * + (workspace->Delta[j] - dfvl*workspace->Delta_lp_temp[j]); // OvCoor-3b + + workspace->CdDeltaReduction[reductionOffset+j] += + CEunder4 * (1.0 - dfvl*workspace->dDelta_lp[j]) * (bo_ij->BO_pi + bo_ij->BO_pi2); // UnCoor - 2a + + bo_ij->Cdbopi += CEunder4 * + (workspace->Delta[j] - dfvl*workspace->Delta_lp_temp[j]); // UnCoor-2b + bo_ij->Cdbopi2 += CEunder4 * + (workspace->Delta[j] - dfvl*workspace->Delta_lp_temp[j]); // UnCoor-2b + } + } + } + + data->my_en.e_lp += total_Elp; + data->my_en.e_ov += total_Eov; + data->my_en.e_un += total_Eun; + } +} diff --git a/src/OPENMP/reaxff_nonbonded_omp.cpp b/src/OPENMP/reaxff_nonbonded_omp.cpp new file mode 100644 index 0000000000..a57542f550 --- /dev/null +++ b/src/OPENMP/reaxff_nonbonded_omp.cpp @@ -0,0 +1,348 @@ +// clang-format off +/*---------------------------------------------------------------------- + PuReMD - Purdue ReaxFF Molecular Dynamics Program + Website: https://www.cs.purdue.edu/puremd + + Copyright (2010) Purdue University + + Contributing authors: + H. M. Aktulga, J. Fogarty, S. Pandit, A. Grama + Corresponding author: + Hasan Metin Aktulga, Michigan State University, hma@cse.msu.edu + + Please cite the related publication: + H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama, + "Parallel Reactive Molecular Dynamics: Numerical Methods and + Algorithmic Techniques", Parallel Computing, 38 (4-5), 245-259 + + This program is free software; you can redistribute it and/or + modify it under the terms of the GNU General Public License as + published by the Free Software Foundation; either version 2 of + the License, or (at your option) any later version. + + This program is distributed in the hope that it will be useful, + but WITHOUT ANY WARRANTY; without even the implied warranty of + MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. + See the GNU General Public License for more details: + . + ----------------------------------------------------------------------*/ + +#include "reaxff_omp.h" + +#include "pair_reaxff_omp.h" +#include "reaxff_api.h" + +#include + +using namespace LAMMPS_NS; + +/* ---------------------------------------------------------------------- */ + +namespace ReaxFF { + void vdW_Coulomb_Energy_OMP(reax_system *system, control_params *control, + simulation_data *data, storage *workspace, + reax_list **lists) + { + int natoms = system->n; + reax_list *far_nbrs = (*lists) + FAR_NBRS; + double p_vdW1 = system->reax_param.gp.l[28]; + double p_vdW1i = 1.0 / p_vdW1; + double total_EvdW = 0.; + double total_Eele = 0.; + +#if defined(_OPENMP) +#pragma omp parallel default(shared) reduction(+: total_EvdW, total_Eele) +#endif + { + int tid = get_tid(); + int i, j, pj; + int start_i, end_i, orig_i, orig_j, flag; + double powr_vdW1, powgi_vdW1; + double tmp, r_ij, fn13, exp1, exp2; + double Tap, dTap, dfn13, CEvd, CEclmb, de_core; + double dr3gamij_1, dr3gamij_3; + double e_ele, e_vdW, e_core; + const double SMALL = 0.0001; + double e_lg, de_lg, r_ij5, r_ij6, re6; + two_body_parameters *twbp; + far_neighbor_data *nbr_pj; + + // Tallying variables: + double pe_vdw, f_tmp, delij[3]; + + long reductionOffset = (system->N * tid); + + class PairReaxFFOMP *pair_reax_ptr; + pair_reax_ptr = static_cast(system->pair_ptr); + class ThrData *thr = pair_reax_ptr->getFixOMP()->get_thr(tid); + + e_core = 0; + e_vdW = 0; + e_lg = 0; + de_lg = 0.0; + +#if defined(_OPENMP) +#pragma omp for schedule(guided) +#endif + for (i = 0; i < natoms; ++i) { + if (system->my_atoms[i].type < 0) continue; + start_i = Start_Index(i, far_nbrs); + end_i = End_Index(i, far_nbrs); + orig_i = system->my_atoms[i].orig_id; + + for (pj = start_i; pj < end_i; ++pj) { + nbr_pj = &(far_nbrs->select.far_nbr_list[pj]); + j = nbr_pj->nbr; + orig_j = system->my_atoms[j].orig_id; + + flag = 0; + if (nbr_pj->d <= control->nonb_cut) { + if (j < natoms) flag = 1; + else if (orig_i < orig_j) flag = 1; + else if (orig_i == orig_j) { + if (nbr_pj->dvec[2] > SMALL) flag = 1; + else if (fabs(nbr_pj->dvec[2]) < SMALL) { + if (nbr_pj->dvec[1] > SMALL) flag = 1; + else if (fabs(nbr_pj->dvec[1]) < SMALL && nbr_pj->dvec[0] > SMALL) + flag = 1; + } + } + } + + if (flag) { + + r_ij = nbr_pj->d; + twbp = &(system->reax_param.tbp[system->my_atoms[i].type] + [system->my_atoms[j].type]); + + /* Calculate Taper and its derivative */ + // Tap = nbr_pj->Tap; -- precomputed during compte_H + Tap = workspace->Tap[7] * r_ij + workspace->Tap[6]; + Tap = Tap * r_ij + workspace->Tap[5]; + Tap = Tap * r_ij + workspace->Tap[4]; + Tap = Tap * r_ij + workspace->Tap[3]; + Tap = Tap * r_ij + workspace->Tap[2]; + Tap = Tap * r_ij + workspace->Tap[1]; + Tap = Tap * r_ij + workspace->Tap[0]; + + dTap = 7*workspace->Tap[7] * r_ij + 6*workspace->Tap[6]; + dTap = dTap * r_ij + 5*workspace->Tap[5]; + dTap = dTap * r_ij + 4*workspace->Tap[4]; + dTap = dTap * r_ij + 3*workspace->Tap[3]; + dTap = dTap * r_ij + 2*workspace->Tap[2]; + dTap += workspace->Tap[1]/r_ij; + + /*vdWaals Calculations*/ + if (system->reax_param.gp.vdw_type==1 || system->reax_param.gp.vdw_type==3) + { // shielding + powr_vdW1 = pow(r_ij, p_vdW1); + powgi_vdW1 = pow(1.0 / twbp->gamma_w, p_vdW1); + + fn13 = pow(powr_vdW1 + powgi_vdW1, p_vdW1i); + exp1 = exp(twbp->alpha * (1.0 - fn13 / twbp->r_vdW)); + exp2 = exp(0.5 * twbp->alpha * (1.0 - fn13 / twbp->r_vdW)); + + e_vdW = twbp->D * (exp1 - 2.0 * exp2); + total_EvdW += Tap * e_vdW; + + dfn13 = pow(powr_vdW1 + powgi_vdW1, p_vdW1i - 1.0) * + pow(r_ij, p_vdW1 - 2.0); + + CEvd = dTap * e_vdW - + Tap * twbp->D * (twbp->alpha / twbp->r_vdW) * (exp1 - exp2) * dfn13; + } + else { // no shielding + exp1 = exp(twbp->alpha * (1.0 - r_ij / twbp->r_vdW)); + exp2 = exp(0.5 * twbp->alpha * (1.0 - r_ij / twbp->r_vdW)); + + e_vdW = twbp->D * (exp1 - 2.0 * exp2); + total_EvdW += Tap * e_vdW; + + CEvd = dTap * e_vdW - + Tap * twbp->D * (twbp->alpha / twbp->r_vdW) * (exp1 - exp2) / r_ij; + } + + if (system->reax_param.gp.vdw_type==2 || system->reax_param.gp.vdw_type==3) + { // innner wall + e_core = twbp->ecore * exp(twbp->acore * (1.0-(r_ij/twbp->rcore))); + total_EvdW += Tap * e_core; + + de_core = -(twbp->acore/twbp->rcore) * e_core; + CEvd += dTap * e_core + Tap * de_core / r_ij; + + // lg correction, only if lgvdw is yes + if (control->lgflag) { + r_ij5 = pow(r_ij, 5.0); + r_ij6 = pow(r_ij, 6.0); + re6 = pow(twbp->lgre, 6.0); + + e_lg = -(twbp->lgcij/(r_ij6 + re6)); + total_EvdW += Tap * e_lg; + + de_lg = -6.0 * e_lg * r_ij5 / (r_ij6 + re6) ; + CEvd += dTap * e_lg + Tap * de_lg / r_ij; + } + + } + + /*Coulomb Calculations*/ + dr3gamij_1 = (r_ij * r_ij * r_ij + twbp->gamma); + dr3gamij_3 = pow(dr3gamij_1 , 0.33333333333333); + + tmp = Tap / dr3gamij_3; + total_Eele += e_ele = + C_ele * system->my_atoms[i].q * system->my_atoms[j].q * tmp; + + CEclmb = C_ele * system->my_atoms[i].q * system->my_atoms[j].q * + (dTap - Tap * r_ij / dr3gamij_1) / dr3gamij_3; + + /* tally into per-atom energy */ + if (system->pair_ptr->evflag || system->pair_ptr->vflag_atom) { + pe_vdw = Tap * (e_vdW + e_core + e_lg); + rvec_ScaledSum(delij, 1., system->my_atoms[i].x, + -1., system->my_atoms[j].x); + f_tmp = -(CEvd + CEclmb); + pair_reax_ptr->ev_tally_thr_proxy( i, j, natoms, + 1, pe_vdw, e_ele, f_tmp, + delij[0], delij[1], delij[2], thr); + } + + rvec_ScaledAdd(workspace->f[i], -(CEvd + CEclmb), nbr_pj->dvec); + rvec_ScaledAdd(workspace->forceReduction[reductionOffset+j], + +(CEvd + CEclmb), nbr_pj->dvec); + } + } + } + + pair_reax_ptr->reduce_thr_proxy(system->pair_ptr, system->pair_ptr->eflag_either, + system->pair_ptr->vflag_either, thr); + } // parallel region + + data->my_en.e_vdW = total_EvdW; + data->my_en.e_ele = total_Eele; + + Compute_Polarization_Energy(system, data); + } + +/* ---------------------------------------------------------------------- */ + + void Tabulated_vdW_Coulomb_Energy_OMP(reax_system *system,control_params *control, + simulation_data *data, storage *workspace, + reax_list **lists) { + + double SMALL = 0.0001; + int natoms = system->n; + reax_list *far_nbrs = (*lists) + FAR_NBRS; + double total_EvdW = 0.; + double total_Eele = 0.; + +#if defined(_OPENMP) +#pragma omp parallel default(shared) reduction(+:total_EvdW, total_Eele) +#endif + { + int i, j, pj, r; + int type_i, type_j, tmin, tmax; + int start_i, end_i, orig_i, orig_j, flag; + double r_ij, base, dif; + double e_vdW, e_ele; + double CEvd, CEclmb; + double f_tmp, delij[3]; + far_neighbor_data *nbr_pj; + LR_lookup_table *t; + + int tid = get_tid(); + long froffset = (system->N * tid); + LR_lookup_table ** & LR = system->LR; + + class PairReaxFFOMP *pair_reax_ptr; + pair_reax_ptr = static_cast(system->pair_ptr); + class ThrData *thr = pair_reax_ptr->getFixOMP()->get_thr(tid); + +#if defined(_OPENMP) +#pragma omp for schedule(guided) +#endif + for (i = 0; i < natoms; ++i) { + type_i = system->my_atoms[i].type; + if (type_i < 0) continue; + start_i = Start_Index(i,far_nbrs); + end_i = End_Index(i,far_nbrs); + orig_i = system->my_atoms[i].orig_id; + + for (pj = start_i; pj < end_i; ++pj) { + nbr_pj = &(far_nbrs->select.far_nbr_list[pj]); + j = nbr_pj->nbr; + type_j = system->my_atoms[j].type; + if (type_j < 0) continue; + orig_j = system->my_atoms[j].orig_id; + + flag = 0; + if (nbr_pj->d <= control->nonb_cut) { + if (j < natoms) flag = 1; + else if (orig_i < orig_j) flag = 1; + else if (orig_i == orig_j) { + if (nbr_pj->dvec[2] > SMALL) flag = 1; + else if (fabs(nbr_pj->dvec[2]) < SMALL) { + if (nbr_pj->dvec[1] > SMALL) flag = 1; + else if (fabs(nbr_pj->dvec[1]) < SMALL && nbr_pj->dvec[0] > SMALL) + flag = 1; + } + } + + } + + if (flag) { + + r_ij = nbr_pj->d; + tmin = MIN(type_i, type_j); + tmax = MAX(type_i, type_j); + t = &(LR[tmin][tmax]); + + /* Cubic Spline Interpolation */ + r = (int)(r_ij * t->inv_dx); + if (r == 0) ++r; + base = (double)(r+1) * t->dx; + dif = r_ij - base; + + e_vdW = ((t->vdW[r].d*dif + t->vdW[r].c)*dif + t->vdW[r].b)*dif + + t->vdW[r].a; + + e_ele = ((t->ele[r].d*dif + t->ele[r].c)*dif + t->ele[r].b)*dif + + t->ele[r].a; + e_ele *= system->my_atoms[i].q * system->my_atoms[j].q; + + total_EvdW += e_vdW; + total_Eele += e_ele; + + CEvd = ((t->CEvd[r].d*dif + t->CEvd[r].c)*dif + t->CEvd[r].b)*dif + + t->CEvd[r].a; + + CEclmb = ((t->CEclmb[r].d*dif+t->CEclmb[r].c)*dif+t->CEclmb[r].b)*dif + + t->CEclmb[r].a; + CEclmb *= system->my_atoms[i].q * system->my_atoms[j].q; + + /* tally into per-atom energy */ + if (system->pair_ptr->evflag) { + rvec_ScaledSum(delij, 1., system->my_atoms[i].x, + -1., system->my_atoms[j].x); + f_tmp = -(CEvd + CEclmb); + pair_reax_ptr->ev_tally_thr_proxy( i, j, natoms, 1, e_vdW, e_ele, + f_tmp, delij[0], delij[1], delij[2], thr); + } + + rvec_ScaledAdd(workspace->f[i], -(CEvd + CEclmb), nbr_pj->dvec); + rvec_ScaledAdd(workspace->forceReduction[froffset+j], + +(CEvd + CEclmb), nbr_pj->dvec); + } + } + } + + pair_reax_ptr->reduce_thr_proxy(system->pair_ptr, system->pair_ptr->eflag_either, + system->pair_ptr->vflag_either, thr); + } // end omp parallel + + data->my_en.e_vdW = total_EvdW; + data->my_en.e_ele = total_Eele; + + Compute_Polarization_Energy(system, data); + } +} diff --git a/src/OPENMP/reaxff_omp.h b/src/OPENMP/reaxff_omp.h new file mode 100644 index 0000000000..252e5f0e9d --- /dev/null +++ b/src/OPENMP/reaxff_omp.h @@ -0,0 +1,103 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/ Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing author: Hasan Metin Aktulga, Purdue University + (now at Lawrence Berkeley National Laboratory, hmaktulga@lbl.gov) + + Heavily modified and adapted for LAMMPS by the LAMMPS developers. +------------------------------------------------------------------------- */ + +#ifndef LMP_REAXFF_OMP_H +#define LMP_REAXFF_OMP_H + +#include "reaxff_types.h" + +#if defined(_OPENMP) +#include +#endif + +namespace ReaxFF +{ + // exported Functions + + // bond orders OpenMP + + extern void Add_dBond_to_ForcesOMP(reax_system *, int, int, storage *, reax_list **); + extern void Add_dBond_to_Forces_NPTOMP(reax_system *, int, int, storage *, reax_list **); + extern int BOp_OMP(storage *, reax_list *, double, int, int, far_neighbor_data *, + single_body_parameters *, single_body_parameters *, + two_body_parameters *, int, double, double, double, + double, double, double, double); + + extern void BOOMP(reax_system *, storage *, reax_list **); + + // bonds OpenMP + + extern void BondsOMP(reax_system *, simulation_data *, + storage *, reax_list **); + + // forces OpenMP + + extern void Compute_ForcesOMP(reax_system *, control_params *, + simulation_data *, storage *, reax_list **); + + // hydrogen bonds + + extern void Hydrogen_BondsOMP(reax_system *, control_params *, + simulation_data *, storage *, reax_list **); + + // init md OpenMP + + extern void InitializeOMP(reax_system *, control_params *, simulation_data *, + storage *, reax_list **,MPI_Comm); + + // multi body + + extern void Atom_EnergyOMP(reax_system *, simulation_data *, storage *, reax_list **); + + // nonbonded + + extern void vdW_Coulomb_Energy_OMP(reax_system *, control_params *, + simulation_data *, storage *, reax_list **); + extern void Tabulated_vdW_Coulomb_Energy_OMP(reax_system *, control_params *, + simulation_data *, storage *, + reax_list **); + extern void LR_vdW_CoulombOMP(reax_system *, storage *, control_params *, + int, int, double, LR_data *); + + // torsion angles + + extern void Torsion_AnglesOMP(reax_system *, control_params *, + simulation_data *, storage *, reax_list **); + + // valence angles + + extern void Calculate_ThetaOMP(rvec, double, rvec, double, double *, double *); + extern void Calculate_dCos_ThetaOMP(rvec, double, rvec, double, + rvec *, rvec *, rvec *); + extern void Valence_AnglesOMP(reax_system *, control_params *, simulation_data *, + storage *, reax_list **); + + // OpenMP helpers + + inline int get_tid() { +#if defined(_OPENMP) + return omp_get_thread_num(); +#else + return 0; +#endif + } +} + +#endif diff --git a/src/OPENMP/reaxff_torsion_angles_omp.cpp b/src/OPENMP/reaxff_torsion_angles_omp.cpp new file mode 100644 index 0000000000..648603b143 --- /dev/null +++ b/src/OPENMP/reaxff_torsion_angles_omp.cpp @@ -0,0 +1,396 @@ +// clang-format off +/*---------------------------------------------------------------------- + PuReMD - Purdue ReaxFF Molecular Dynamics Program + Website: https://www.cs.purdue.edu/puremd + + Copyright (2010) Purdue University + + Contributing authors: + H. M. Aktulga, J. Fogarty, S. Pandit, A. Grama + Corresponding author: + Hasan Metin Aktulga, Michigan State University, hma@cse.msu.edu + + Please cite the related publication: + H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama, + "Parallel Reactive Molecular Dynamics: Numerical Methods and + Algorithmic Techniques", Parallel Computing, 38 (4-5), 245-259 + + This program is free software; you can redistribute it and/or + modify it under the terms of the GNU General Public License as + published by the Free Software Foundation; either version 2 of + the License, or (at your option) any later version. + + This program is distributed in the hope that it will be useful, + but WITHOUT ANY WARRANTY; without even the implied warranty of + MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. + See the GNU General Public License for more details: + . + ----------------------------------------------------------------------*/ + +#include "reaxff_omp.h" + +#include "fix_omp.h" +#include "pair_reaxff_omp.h" +#include "reaxff_api.h" + +#include + +#define MIN_SINE 1e-10 + +using namespace LAMMPS_NS; + +namespace ReaxFF { + + /* ---------------------------------------------------------------------- */ + void Torsion_AnglesOMP(reax_system *system, control_params *control, + simulation_data *data, storage *workspace, + reax_list **lists) + { + int natoms = system->n; + reax_list *bonds = (*lists) + BONDS; + reax_list *thb_intrs = (*lists) + THREE_BODIES; + double p_tor2 = system->reax_param.gp.l[23]; + double p_tor3 = system->reax_param.gp.l[24]; + double p_tor4 = system->reax_param.gp.l[25]; + double p_cot2 = system->reax_param.gp.l[27]; + double total_Etor = 0; + double total_Econ = 0; + int nthreads = control->nthreads; + +#if defined(_OPENMP) +#pragma omp parallel default(shared) reduction(+: total_Etor, total_Econ) +#endif + { + int i, j, k, l, pi, pj, pk, pl, pij, plk; + int type_i, type_j, type_k, type_l; + int start_j, end_j; + int start_pj, end_pj, start_pk, end_pk; + int num_frb_intrs = 0; + + double Delta_j, Delta_k; + double r_ij, r_jk, r_kl, r_li; + double BOA_ij, BOA_jk, BOA_kl; + + double exp_tor2_ij, exp_tor2_jk, exp_tor2_kl; + double exp_tor1, exp_tor3_DjDk, exp_tor4_DjDk, exp_tor34_inv; + double exp_cot2_jk, exp_cot2_ij, exp_cot2_kl; + double fn10, f11_DjDk, dfn11, fn12; + double theta_ijk, theta_jkl; + double sin_ijk, sin_jkl; + double cos_ijk, cos_jkl; + double tan_ijk_i, tan_jkl_i; + double omega, cos_omega, cos2omega, cos3omega; + rvec dcos_omega_di, dcos_omega_dj, dcos_omega_dk, dcos_omega_dl; + double CV, cmn, CEtors1, CEtors2, CEtors3, CEtors4; + double CEtors5, CEtors6, CEtors7, CEtors8, CEtors9; + double Cconj, CEconj1, CEconj2, CEconj3; + double CEconj4, CEconj5, CEconj6; + double e_tor, e_con; + rvec dvec_li; + four_body_header *fbh; + four_body_parameters *fbp; + bond_data *pbond_ij, *pbond_jk, *pbond_kl; + bond_order_data *bo_ij, *bo_jk, *bo_kl; + three_body_interaction_data *p_ijk, *p_jkl; + + // Virial tallying variables + double delil[3], deljl[3], delkl[3]; + double eng_tmp, fi_tmp[3], fj_tmp[3], fk_tmp[3]; + + int tid = get_tid(); + + long reductionOffset = (system->N * tid); + class PairReaxFFOMP *pair_reax_ptr; + pair_reax_ptr = static_cast(system->pair_ptr); + class ThrData *thr = pair_reax_ptr->getFixOMP()->get_thr(tid); + +#if defined(_OPENMP) +#pragma omp for schedule(static) +#endif + for (j = 0; j < system->N; ++j) { + start_j = Start_Index(j, bonds); + end_j = End_Index(j, bonds); + + for (pk = start_j; pk < end_j; ++pk) { + bo_jk = &(bonds->select.bond_list[pk].bo_data); + for (k = 0; k < nthreads; ++k) + bo_jk->CdboReduction[k] = 0.; + } + } + +#if defined(_OPENMP) +#pragma omp for schedule(dynamic,50) +#endif + for (j = 0; j < natoms; ++j) { + type_j = system->my_atoms[j].type; + Delta_j = workspace->Delta_boc[j]; + start_j = Start_Index(j, bonds); + end_j = End_Index(j, bonds); + + for (pk = start_j; pk < end_j; ++pk) { + pbond_jk = &(bonds->select.bond_list[pk]); + k = pbond_jk->nbr; + bo_jk = &(pbond_jk->bo_data); + BOA_jk = bo_jk->BO - control->thb_cut; + + /* see if there are any 3-body interactions involving j&k + where j is the central atom. Otherwise there is no point in + trying to form a 4-body interaction out of this neighborhood */ + if (system->my_atoms[j].orig_id < system->my_atoms[k].orig_id && + bo_jk->BO > control->thb_cut/*0*/ && Num_Entries(pk, thb_intrs)) { + pj = pbond_jk->sym_index; // pj points to j on k's list + + /* do the same check as above: + are there any 3-body interactions involving k&j + where k is the central atom */ + if (Num_Entries(pj, thb_intrs)) { + type_k = system->my_atoms[k].type; + Delta_k = workspace->Delta_boc[k]; + r_jk = pbond_jk->d; + + start_pk = Start_Index(pk, thb_intrs); + end_pk = End_Index(pk, thb_intrs); + start_pj = Start_Index(pj, thb_intrs); + end_pj = End_Index(pj, thb_intrs); + + exp_tor2_jk = exp(-p_tor2 * BOA_jk); + exp_cot2_jk = exp(-p_cot2 * SQR(BOA_jk - 1.5)); + exp_tor3_DjDk = exp(-p_tor3 * (Delta_j + Delta_k)); + exp_tor4_DjDk = exp(p_tor4 * (Delta_j + Delta_k)); + exp_tor34_inv = 1.0 / (1.0 + exp_tor3_DjDk + exp_tor4_DjDk); + f11_DjDk = (2.0 + exp_tor3_DjDk) * exp_tor34_inv; + + + /* pick i up from j-k interaction where j is the central atom */ + for (pi = start_pk; pi < end_pk; ++pi) { + p_ijk = &(thb_intrs->select.three_body_list[pi]); + pij = p_ijk->pthb; // pij is pointer to i on j's bond_list + pbond_ij = &(bonds->select.bond_list[pij]); + bo_ij = &(pbond_ij->bo_data); + + if (bo_ij->BO > control->thb_cut/*0*/) { + i = p_ijk->thb; + type_i = system->my_atoms[i].type; + r_ij = pbond_ij->d; + BOA_ij = bo_ij->BO - control->thb_cut; + + theta_ijk = p_ijk->theta; + sin_ijk = sin(theta_ijk); + cos_ijk = cos(theta_ijk); + //tan_ijk_i = 1. / tan(theta_ijk); + if (sin_ijk >= 0 && sin_ijk <= MIN_SINE) + tan_ijk_i = cos_ijk / MIN_SINE; + else if (sin_ijk <= 0 && sin_ijk >= -MIN_SINE) + tan_ijk_i = cos_ijk / -MIN_SINE; + else tan_ijk_i = cos_ijk / sin_ijk; + + exp_tor2_ij = exp(-p_tor2 * BOA_ij); + exp_cot2_ij = exp(-p_cot2 * SQR(BOA_ij -1.5)); + + + /* pick l up from j-k interaction where k is the central atom */ + for (pl = start_pj; pl < end_pj; ++pl) { + p_jkl = &(thb_intrs->select.three_body_list[pl]); + l = p_jkl->thb; + plk = p_jkl->pthb; //pointer to l on k's bond_list! + pbond_kl = &(bonds->select.bond_list[plk]); + bo_kl = &(pbond_kl->bo_data); + type_l = system->my_atoms[l].type; + fbh = &(system->reax_param.fbp[type_i][type_j] + [type_k][type_l]); + fbp = &(system->reax_param.fbp[type_i][type_j] + [type_k][type_l].prm[0]); + + if (i != l && fbh->cnt && + bo_kl->BO > control->thb_cut/*0*/ && + bo_ij->BO * bo_jk->BO * bo_kl->BO > control->thb_cut/*0*/) { + ++num_frb_intrs; + //fprintf(stderr, + // "%5d: %6d %6d %6d %6d\n", num_frb_intrs, + // system->my_atoms[i].orig_id,system->my_atoms[j].orig_id, + // system->my_atoms[k].orig_id,system->my_atoms[l].orig_id); + + r_kl = pbond_kl->d; + BOA_kl = bo_kl->BO - control->thb_cut; + + theta_jkl = p_jkl->theta; + sin_jkl = sin(theta_jkl); + cos_jkl = cos(theta_jkl); + //tan_jkl_i = 1. / tan(theta_jkl); + if (sin_jkl >= 0 && sin_jkl <= MIN_SINE) + tan_jkl_i = cos_jkl / MIN_SINE; + else if (sin_jkl <= 0 && sin_jkl >= -MIN_SINE) + tan_jkl_i = cos_jkl / -MIN_SINE; + else tan_jkl_i = cos_jkl /sin_jkl; + + rvec_ScaledSum(dvec_li, 1., system->my_atoms[i].x, + -1., system->my_atoms[l].x); + r_li = rvec_Norm(dvec_li); + + + /* omega and its derivative */ + omega = Calculate_Omega(pbond_ij->dvec, r_ij, + pbond_jk->dvec, r_jk, + pbond_kl->dvec, r_kl, + dvec_li, r_li, + p_ijk, p_jkl, + dcos_omega_di, dcos_omega_dj, + dcos_omega_dk, dcos_omega_dl); + + cos_omega = cos(omega); + cos2omega = cos(2. * omega); + cos3omega = cos(3. * omega); + /* end omega calculations */ + + /* torsion energy */ + exp_tor1 = exp(fbp->p_tor1 * + SQR(2.0 - bo_jk->BO_pi - f11_DjDk)); + exp_tor2_kl = exp(-p_tor2 * BOA_kl); + exp_cot2_kl = exp(-p_cot2 * SQR(BOA_kl - 1.5)); + fn10 = (1.0 - exp_tor2_ij) * (1.0 - exp_tor2_jk) * + (1.0 - exp_tor2_kl); + + CV = 0.5 * (fbp->V1 * (1.0 + cos_omega) + + fbp->V2 * exp_tor1 * (1.0 - cos2omega) + + fbp->V3 * (1.0 + cos3omega)); + + total_Etor += e_tor = fn10 * sin_ijk * sin_jkl * CV; + + dfn11 = (-p_tor3 * exp_tor3_DjDk + + (p_tor3 * exp_tor3_DjDk - p_tor4 * exp_tor4_DjDk) * + (2.0 + exp_tor3_DjDk) * exp_tor34_inv) * + exp_tor34_inv; + + CEtors1 = sin_ijk * sin_jkl * CV; + + CEtors2 = -fn10 * 2.0 * fbp->p_tor1 * fbp->V2 * exp_tor1 * + (2.0 - bo_jk->BO_pi - f11_DjDk) * (1.0 - SQR(cos_omega)) * + sin_ijk * sin_jkl; + CEtors3 = CEtors2 * dfn11; + + CEtors4 = CEtors1 * p_tor2 * exp_tor2_ij * + (1.0 - exp_tor2_jk) * (1.0 - exp_tor2_kl); + CEtors5 = CEtors1 * p_tor2 * + (1.0 - exp_tor2_ij) * exp_tor2_jk * (1.0 - exp_tor2_kl); + CEtors6 = CEtors1 * p_tor2 * + (1.0 - exp_tor2_ij) * (1.0 - exp_tor2_jk) * exp_tor2_kl; + + cmn = -fn10 * CV; + CEtors7 = cmn * sin_jkl * tan_ijk_i; + CEtors8 = cmn * sin_ijk * tan_jkl_i; + + CEtors9 = fn10 * sin_ijk * sin_jkl * + (0.5 * fbp->V1 - 2.0 * fbp->V2 * exp_tor1 * cos_omega + + 1.5 * fbp->V3 * (cos2omega + 2.0 * SQR(cos_omega))); + /* end of torsion energy */ + + + /* 4-body conjugation energy */ + fn12 = exp_cot2_ij * exp_cot2_jk * exp_cot2_kl; + //data->my_en.e_con += e_con = + total_Econ += e_con = + fbp->p_cot1 * fn12 * + (1.0 + (SQR(cos_omega) - 1.0) * sin_ijk * sin_jkl); + + Cconj = -2.0 * fn12 * fbp->p_cot1 * p_cot2 * + (1.0 + (SQR(cos_omega) - 1.0) * sin_ijk * sin_jkl); + + CEconj1 = Cconj * (BOA_ij - 1.5e0); + CEconj2 = Cconj * (BOA_jk - 1.5e0); + CEconj3 = Cconj * (BOA_kl - 1.5e0); + + CEconj4 = -fbp->p_cot1 * fn12 * + (SQR(cos_omega) - 1.0) * sin_jkl * tan_ijk_i; + CEconj5 = -fbp->p_cot1 * fn12 * + (SQR(cos_omega) - 1.0) * sin_ijk * tan_jkl_i; + CEconj6 = 2.0 * fbp->p_cot1 * fn12 * + cos_omega * sin_ijk * sin_jkl; + /* end 4-body conjugation energy */ + + /* FORCES */ + bo_jk->Cdbopi += CEtors2; + workspace->CdDelta[j] += CEtors3; + //workspace->CdDelta[k] += CEtors3; + workspace->CdDeltaReduction[reductionOffset+k] += CEtors3; + bo_ij->Cdbo += (CEtors4 + CEconj1); + bo_jk->Cdbo += (CEtors5 + CEconj2); + //bo_kl->Cdbo += (CEtors6 + CEconj3); + bo_kl->CdboReduction[tid] += (CEtors6 + CEconj3); + + /* dcos_theta_ijk */ + rvec_ScaledAdd(workspace->f[j], + CEtors7 + CEconj4, p_ijk->dcos_dj); + rvec_ScaledAdd(workspace->forceReduction[reductionOffset+i], + CEtors7 + CEconj4, p_ijk->dcos_dk); + rvec_ScaledAdd(workspace->forceReduction[reductionOffset+k], + CEtors7 + CEconj4, p_ijk->dcos_di); + + /* dcos_theta_jkl */ + rvec_ScaledAdd(workspace->f[j], + CEtors8 + CEconj5, p_jkl->dcos_di); + rvec_ScaledAdd(workspace->forceReduction[reductionOffset+k], + CEtors8 + CEconj5, p_jkl->dcos_dj); + rvec_ScaledAdd(workspace->forceReduction[reductionOffset+l], + CEtors8 + CEconj5, p_jkl->dcos_dk); + + /* dcos_omega */ + rvec_ScaledAdd(workspace->f[j], + CEtors9 + CEconj6, dcos_omega_dj); + rvec_ScaledAdd(workspace->forceReduction[reductionOffset+i], + CEtors9 + CEconj6, dcos_omega_di); + rvec_ScaledAdd(workspace->forceReduction[reductionOffset+k], + CEtors9 + CEconj6, dcos_omega_dk); + rvec_ScaledAdd(workspace->forceReduction[reductionOffset+l], + CEtors9 + CEconj6, dcos_omega_dl); + + /* tally into per-atom virials */ + if (system->pair_ptr->evflag) { + + // acquire vectors + rvec_ScaledSum(delil, 1., system->my_atoms[l].x, + -1., system->my_atoms[i].x); + rvec_ScaledSum(deljl, 1., system->my_atoms[l].x, + -1., system->my_atoms[j].x); + rvec_ScaledSum(delkl, 1., system->my_atoms[l].x, + -1., system->my_atoms[k].x); + // dcos_theta_ijk + rvec_Scale(fi_tmp, CEtors7 + CEconj4, p_ijk->dcos_dk); + rvec_Scale(fj_tmp, CEtors7 + CEconj4, p_ijk->dcos_dj); + rvec_Scale(fk_tmp, CEtors7 + CEconj4, p_ijk->dcos_di); + + // dcos_theta_jkl + rvec_ScaledAdd(fj_tmp, CEtors8 + CEconj5, p_jkl->dcos_di); + rvec_ScaledAdd(fk_tmp, CEtors8 + CEconj5, p_jkl->dcos_dj); + + // dcos_omega + rvec_ScaledAdd(fi_tmp, CEtors9 + CEconj6, dcos_omega_di); + rvec_ScaledAdd(fj_tmp, CEtors9 + CEconj6, dcos_omega_dj); + rvec_ScaledAdd(fk_tmp, CEtors9 + CEconj6, dcos_omega_dk); + + // tally + eng_tmp = e_tor + e_con; + + if (system->pair_ptr->eflag_either) + pair_reax_ptr->ev_tally_thr_proxy( j, k, system->n, 1, + eng_tmp, 0.0, 0.0, 0.0, 0.0, 0.0, thr); + + if (system->pair_ptr->vflag_either) + pair_reax_ptr->v_tally4_thr_proxy(i, j, k, l, fi_tmp, fj_tmp, fk_tmp, + delil, deljl, delkl, thr); + } + + } // pl check ends + } // pl loop ends + } // pi check ends + } // pi loop ends + } // k-j neighbor check ends + } // jmy_en.e_tor = total_Etor; + data->my_en.e_con = total_Econ; + } +} diff --git a/src/OPENMP/reaxff_valence_angles_omp.cpp b/src/OPENMP/reaxff_valence_angles_omp.cpp new file mode 100644 index 0000000000..423b6336df --- /dev/null +++ b/src/OPENMP/reaxff_valence_angles_omp.cpp @@ -0,0 +1,571 @@ +// clang-format off +/*---------------------------------------------------------------------- + PuReMD - Purdue ReaxFF Molecular Dynamics Program + Website: https://www.cs.purdue.edu/puremd + + Copyright (2010) Purdue University + + Contributing authors: + H. M. Aktulga, J. Fogarty, S. Pandit, A. Grama + Corresponding author: + Hasan Metin Aktulga, Michigan State University, hma@cse.msu.edu + + Please cite the related publication: + H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama, + "Parallel Reactive Molecular Dynamics: Numerical Methods and + Algorithmic Techniques", Parallel Computing, 38 (4-5), 245-259 + + This program is free software; you can redistribute it and/or + modify it under the terms of the GNU General Public License as + published by the Free Software Foundation; either version 2 of + the License, or (at your option) any later version. + + This program is distributed in the hope that it will be useful, + but WITHOUT ANY WARRANTY; without even the implied warranty of + MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. + See the GNU General Public License for more details: + . + ----------------------------------------------------------------------*/ + +#include "reaxff_omp.h" + +#include "error.h" +#include "fix_omp.h" +#include "pair_reaxff_omp.h" +#include "reaxff_api.h" + +#include + +using namespace LAMMPS_NS; + +/* ---------------------------------------------------------------------- */ + +namespace ReaxFF { + void Calculate_dCos_ThetaOMP(rvec dvec_ji, double d_ji, rvec dvec_jk, + double d_jk, rvec *dcos_theta_di, + rvec *dcos_theta_dj, rvec *dcos_theta_dk) + { + double sqr_d_ji = SQR(d_ji); + double sqr_d_jk = SQR(d_jk); + double inv_dists = 1.0 / (d_ji * d_jk); + double inv_dists3 = inv_dists * inv_dists * inv_dists; + double dot_dvecs = dvec_ji[0]*dvec_jk[0] + dvec_ji[1]*dvec_jk[1] + dvec_ji[2]*dvec_jk[2]; + double Cdot_inv3 = dot_dvecs * inv_dists3; + + double csqr_jk = Cdot_inv3 * sqr_d_jk; + double csqr_ji = Cdot_inv3 * sqr_d_ji; + + // Try to help compiler out by unrolling + // x-component + double dinv_jk = dvec_jk[0] * inv_dists; + double dinv_ji = dvec_ji[0] * inv_dists; + + double cdev_ji = csqr_jk * dvec_ji[0]; + double cdev_jk = csqr_ji * dvec_jk[0]; + + (*dcos_theta_di)[0] = dinv_jk - cdev_ji; + (*dcos_theta_dj)[0] = -(dinv_jk + dinv_ji) + cdev_ji + cdev_jk; + (*dcos_theta_dk)[0] = dinv_ji - cdev_jk; + + // y-component + dinv_jk = dvec_jk[1] * inv_dists; + dinv_ji = dvec_ji[1] * inv_dists; + + cdev_ji = csqr_jk * dvec_ji[1]; + cdev_jk = csqr_ji * dvec_jk[1]; + + (*dcos_theta_di)[1] = dinv_jk - cdev_ji; + (*dcos_theta_dj)[1] = -(dinv_jk + dinv_ji) + cdev_ji + cdev_jk; + (*dcos_theta_dk)[1] = dinv_ji - cdev_jk; + + // z-component + dinv_jk = dvec_jk[2] * inv_dists; + dinv_ji = dvec_ji[2] * inv_dists; + + cdev_ji = csqr_jk * dvec_ji[2]; + cdev_jk = csqr_ji * dvec_jk[2]; + + (*dcos_theta_di)[2] = dinv_jk - cdev_ji; + (*dcos_theta_dj)[2] = -(dinv_jk + dinv_ji) + cdev_ji + cdev_jk; + (*dcos_theta_dk)[2] = dinv_ji - cdev_jk; + } + + /* ---------------------------------------------------------------------- */ + + /* this is a 3-body interaction in which the main role is + played by j which sits in the middle of the other two. */ + void Valence_AnglesOMP(reax_system *system, control_params *control, + simulation_data *data, storage *workspace, + reax_list **lists) + { + reax_list *bonds = (*lists) + BONDS; + reax_list *thb_intrs = (*lists) + THREE_BODIES; + + // Precompute and store valence_angle offsets for OpenMP code. + int * _my_offset = workspace->valence_angle_atom_myoffset; + + /* global parameters used in these calculations */ + double p_val6 = system->reax_param.gp.l[14]; + double p_val8 = system->reax_param.gp.l[33]; + double p_val9 = system->reax_param.gp.l[16]; + double p_val10 = system->reax_param.gp.l[17]; + double total_Eang = 0; + double total_Epen = 0; + double total_Ecoa = 0; + + int nthreads = control->nthreads; + int num_thb_intrs = 0; + int TWICE = 2; +#if defined(_OPENMP) +#pragma omp parallel default(shared) reduction(+:total_Eang, total_Epen, total_Ecoa, num_thb_intrs) +#endif + { + int i, j, pi, k, pk, t; + int type_i, type_j, type_k; + int start_j, end_j, start_pk, end_pk; + int cnt, my_offset; + + double temp, temp_bo_jt, pBOjt7; + double p_val1, p_val2, p_val3, p_val4, p_val5, p_val7; + double p_pen1, p_pen2, p_pen3, p_pen4; + double p_coa1, p_coa2, p_coa3, p_coa4; + double trm8, expval6, expval7, expval2theta, expval12theta, exp3ij, exp3jk; + double exp_pen2ij, exp_pen2jk, exp_pen3, exp_pen4, trm_pen34, exp_coa2; + double dSBO1, dSBO2, SBO, SBO2, CSBO2, SBOp, prod_SBO, vlpadj; + double CEval1, CEval2, CEval3, CEval4, CEval5, CEval6, CEval7, CEval8; + double CEpen1, CEpen2, CEpen3; + double e_ang, e_coa, e_pen; + double CEcoa1, CEcoa2, CEcoa3, CEcoa4, CEcoa5; + double Cf7ij, Cf7jk, Cf8j, Cf9j; + double f7_ij, f7_jk, f8_Dj, f9_Dj; + double Ctheta_0, theta_0, theta_00, theta, cos_theta, sin_theta; + double BOA_ij, BOA_jk; + + // Tallying variables + double eng_tmp, fi_tmp[3], fj_tmp[3], fk_tmp[3]; + double delij[3], delkj[3]; + + three_body_header *thbh; + three_body_parameters *thbp; + three_body_interaction_data *p_ijk, *p_kji; + bond_data *pbond_ij, *pbond_jk, *pbond_jt; + bond_order_data *bo_ij, *bo_jk, *bo_jt; + + int tid = get_tid(); + + long reductionOffset = (system->N * tid); + class PairReaxFFOMP *pair_reax_ptr; + pair_reax_ptr = static_cast(system->pair_ptr); + class ThrData *thr = pair_reax_ptr->getFixOMP()->get_thr(tid); + + // Run through a minimal for (jnum_intrs / nthreads; + +#if defined(_OPENMP) +#pragma omp for schedule(dynamic,50) +#endif + for (j = 0; j < system->N; ++j) { + type_j = system->my_atoms[j].type; + _my_offset[j] = 0; + if (type_j < 0) continue; + + start_j = Start_Index(j, bonds); + end_j = End_Index(j, bonds); + + // Always point to start of workspace to count angles + my_offset = tid * per_thread; + + for (pi = start_j; pi < end_j; ++pi) { + Set_Start_Index(pi, my_offset, thb_intrs); + pbond_ij = &(bonds->select.bond_list[pi]); + bo_ij = &(pbond_ij->bo_data); + BOA_ij = bo_ij->BO - control->thb_cut; + + if (BOA_ij > 0.0) { + i = pbond_ij->nbr; + + /* first copy 3-body intrs from previously computed ones where i>k. + in the second for-loop below, + we compute only new 3-body intrs where i < k */ + for (pk = start_j; pk < pi; ++pk) { + start_pk = Start_Index(pk, thb_intrs); + end_pk = End_Index(pk, thb_intrs); + + for (t = start_pk; t < end_pk; ++t) + if (thb_intrs->select.three_body_list[t].thb == i) { + + p_ijk = &(thb_intrs->select.three_body_list[my_offset]); + p_ijk->thb = bonds->select.bond_list[pk].nbr; + + ++my_offset; + break; + } + } // for (pk) + + /* and this is the second for loop mentioned above */ + for (pk = pi+1; pk < end_j; ++pk) { + pbond_jk = &(bonds->select.bond_list[pk]); + k = pbond_jk->nbr; + + if (j >= system->n && i >= system->n && k >= system->n) continue; + + p_ijk = &(thb_intrs->select.three_body_list[my_offset]); + p_ijk->thb = k; + + ++my_offset; // add this to the list of 3-body interactions + } // for (pk) + } // if () + + Set_End_Index(pi, my_offset, thb_intrs); + } // for (pi) + + // Confirm that thb_intrs->num_intrs / nthreads is enough to hold all angles from a single atom + if (my_offset >= (tid+1)*per_thread) + control->error_ptr->one(FLERR, fmt::format("step {}: ran out of space on " + "angle_list for atom {}:\n" + " nthreads={} tid={} my_offset={} per_thread={}\n" + " num_intrs={} N={}",data->step,j,nthreads,tid, + my_offset,per_thread,thb_intrs->num_intrs,system->N)); + // Number of angles owned by this atom + _my_offset[j] = my_offset - tid * per_thread; + } // for (j) + + // Wait for all threads to finish counting angles +#if defined(_OPENMP) && !defined(__NVCC__) +#pragma omp barrier +#endif + // Master thread uses angle counts to compute offsets + // This can be threaded +#if defined(_OPENMP) && !defined(__NVCC__) +#pragma omp master +#endif + { + int current_count = 0; + int m = _my_offset[0]; + _my_offset[0] = current_count; + for (j=1; jN; j++) { + current_count+= m; + m = _my_offset[j]; + _my_offset[j] = current_count; + } + _my_offset[system->N] = current_count + m; // Used to test if last particle has any angles + } + + // All threads wait till master thread finished computing offsets +#if defined(_OPENMP) && !defined(__NVCC__) +#pragma omp barrier +#endif + // Original loop, but now using precomputed offsets + // Safe to use all threads available, regardless of threads tasked above + // We also now skip over atoms that have no angles assigned +#if defined(_OPENMP) +#pragma omp for schedule(dynamic,50)//(dynamic,chunksize)//(guided) +#endif + for (j = 0; j < system->N; ++j) { // Ray: the first one with system->N + type_j = system->my_atoms[j].type; + if (type_j < 0) continue; + + // Skip if no angles for this atom + if (_my_offset[j] == _my_offset[j+1]) continue; + + start_j = Start_Index(j, bonds); + end_j = End_Index(j, bonds); + + type_j = system->my_atoms[j].type; + + my_offset = _my_offset[j]; + + p_val3 = system->reax_param.sbp[type_j].p_val3; + p_val5 = system->reax_param.sbp[type_j].p_val5; + + SBOp = 0, prod_SBO = 1; + for (t = start_j; t < end_j; ++t) { + bo_jt = &(bonds->select.bond_list[t].bo_data); + SBOp += (bo_jt->BO_pi + bo_jt->BO_pi2); + temp = SQR(bo_jt->BO); + temp *= temp; + temp *= temp; + prod_SBO *= exp(-temp); + } + + // modifications to match Adri's code - 09/01/09 + if (workspace->vlpex[j] >= 0) { + vlpadj = 0; + dSBO2 = prod_SBO - 1; + } else { + vlpadj = workspace->nlp[j]; + dSBO2 = (prod_SBO - 1) * (1 - p_val8 * workspace->dDelta_lp[j]); + } + + SBO = SBOp + (1 - prod_SBO) * (-workspace->Delta_boc[j] - p_val8 * vlpadj); + dSBO1 = -8 * prod_SBO * (workspace->Delta_boc[j] + p_val8 * vlpadj); + + if (SBO <= 0) + SBO2 = 0, CSBO2 = 0; + else if (SBO > 0 && SBO <= 1) { + SBO2 = pow(SBO, p_val9); + CSBO2 = p_val9 * pow(SBO, p_val9 - 1); + } + else if (SBO > 1 && SBO < 2) { + SBO2 = 2 - pow(2-SBO, p_val9); + CSBO2 = p_val9 * pow(2 - SBO, p_val9 - 1); + } + else + SBO2 = 2, CSBO2 = 0; + + expval6 = exp(p_val6 * workspace->Delta_boc[j]); + + for (pi = start_j; pi < end_j; ++pi) { + Set_Start_Index(pi, my_offset, thb_intrs); + pbond_ij = &(bonds->select.bond_list[pi]); + bo_ij = &(pbond_ij->bo_data); + BOA_ij = bo_ij->BO - control->thb_cut; + + + if (BOA_ij > 0.0) { + i = pbond_ij->nbr; + type_i = system->my_atoms[i].type; + + + /* first copy 3-body intrs from previously computed ones where i>k. + in the second for-loop below, + we compute only new 3-body intrs where i < k */ + for (pk = start_j; pk < pi; ++pk) { + start_pk = Start_Index(pk, thb_intrs); + end_pk = End_Index(pk, thb_intrs); + + for (t = start_pk; t < end_pk; ++t) + if (thb_intrs->select.three_body_list[t].thb == i) { + p_ijk = &(thb_intrs->select.three_body_list[my_offset]); + p_kji = &(thb_intrs->select.three_body_list[t]); + + p_ijk->thb = bonds->select.bond_list[pk].nbr; + p_ijk->pthb = pk; + p_ijk->theta = p_kji->theta; + rvec_Copy(p_ijk->dcos_di, p_kji->dcos_dk); + rvec_Copy(p_ijk->dcos_dj, p_kji->dcos_dj); + rvec_Copy(p_ijk->dcos_dk, p_kji->dcos_di); + + ++my_offset; + ++num_thb_intrs; + break; + } + } // for (pk) + + + /* and this is the second for loop mentioned above */ + for (pk = pi+1; pk < end_j; ++pk) { + pbond_jk = &(bonds->select.bond_list[pk]); + bo_jk = &(pbond_jk->bo_data); + BOA_jk = bo_jk->BO - control->thb_cut; + k = pbond_jk->nbr; + type_k = system->my_atoms[k].type; + p_ijk = &(thb_intrs->select.three_body_list[my_offset]); + + // Fix by Sudhir + // if (BOA_jk <= 0) continue; + if (j >= system->n && i >= system->n && k >= system->n) continue; + + Calculate_Theta(pbond_ij->dvec, pbond_ij->d, + pbond_jk->dvec, pbond_jk->d, + &theta, &cos_theta); + + Calculate_dCos_ThetaOMP(pbond_ij->dvec, pbond_ij->d, + pbond_jk->dvec, pbond_jk->d, + &(p_ijk->dcos_di), &(p_ijk->dcos_dj), + &(p_ijk->dcos_dk)); + p_ijk->thb = k; + p_ijk->pthb = pk; + p_ijk->theta = theta; + + sin_theta = sin(theta); + if (sin_theta < 1.0e-5) + sin_theta = 1.0e-5; + + ++my_offset; // add this to the list of 3-body interactions + ++num_thb_intrs; + + if ((j < system->n) && (BOA_jk > 0.0) && + (bo_ij->BO > control->thb_cut) && + (bo_jk->BO > control->thb_cut) && + (bo_ij->BO * bo_jk->BO > control->thb_cutsq)) { + thbh = &(system->reax_param.thbp[type_i][type_j][type_k]); + + for (cnt = 0; cnt < thbh->cnt; ++cnt) { + + if (fabs(thbh->prm[cnt].p_val1) > 0.001) { + thbp = &(thbh->prm[cnt]); + + /* ANGLE ENERGY */ + p_val1 = thbp->p_val1; + p_val2 = thbp->p_val2; + p_val4 = thbp->p_val4; + p_val7 = thbp->p_val7; + theta_00 = thbp->theta_00; + + exp3ij = exp(-p_val3 * pow(BOA_ij, p_val4)); + f7_ij = 1.0 - exp3ij; + Cf7ij = p_val3 * p_val4 * pow(BOA_ij, p_val4 - 1.0) * exp3ij; + + exp3jk = exp(-p_val3 * pow(BOA_jk, p_val4)); + f7_jk = 1.0 - exp3jk; + Cf7jk = p_val3 * p_val4 * pow(BOA_jk, p_val4 - 1.0) * exp3jk; + + expval7 = exp(-p_val7 * workspace->Delta_boc[j]); + trm8 = 1.0 + expval6 + expval7; + f8_Dj = p_val5 - ((p_val5 - 1.0) * (2.0 + expval6) / trm8); + Cf8j = ((1.0 - p_val5) / SQR(trm8)) * + (p_val6 * expval6 * trm8 - + (2.0 + expval6) * (p_val6*expval6 - p_val7*expval7)); + + theta_0 = 180.0 - theta_00 * (1.0 - + exp(-p_val10 * (2.0 - SBO2))); + theta_0 = DEG2RAD(theta_0); + + expval2theta = exp(-p_val2 * SQR(theta_0 - theta)); + if (p_val1 >= 0) + expval12theta = p_val1 * (1.0 - expval2theta); + else // To avoid linear Me-H-Me angles (6/6/06) + expval12theta = p_val1 * -expval2theta; + + CEval1 = Cf7ij * f7_jk * f8_Dj * expval12theta; + CEval2 = Cf7jk * f7_ij * f8_Dj * expval12theta; + CEval3 = Cf8j * f7_ij * f7_jk * expval12theta; + CEval4 = -2.0 * p_val1 * p_val2 * f7_ij * f7_jk * f8_Dj * + expval2theta * (theta_0 - theta); + + Ctheta_0 = p_val10 * DEG2RAD(theta_00) * + exp(-p_val10 * (2.0 - SBO2)); + + CEval5 = -CEval4 * Ctheta_0 * CSBO2; + CEval6 = CEval5 * dSBO1; + CEval7 = CEval5 * dSBO2; + CEval8 = -CEval4 / sin_theta; + + total_Eang += e_ang = + f7_ij * f7_jk * f8_Dj * expval12theta; + /* END ANGLE ENERGY*/ + + + /* PENALTY ENERGY */ + p_pen1 = thbp->p_pen1; + p_pen2 = system->reax_param.gp.l[19]; + p_pen3 = system->reax_param.gp.l[20]; + p_pen4 = system->reax_param.gp.l[21]; + + exp_pen2ij = exp(-p_pen2 * SQR(BOA_ij - 2.0)); + exp_pen2jk = exp(-p_pen2 * SQR(BOA_jk - 2.0)); + exp_pen3 = exp(-p_pen3 * workspace->Delta[j]); + exp_pen4 = exp(p_pen4 * workspace->Delta[j]); + trm_pen34 = 1.0 + exp_pen3 + exp_pen4; + f9_Dj = (2.0 + exp_pen3) / trm_pen34; + Cf9j = (-p_pen3 * exp_pen3 * trm_pen34 - + (2.0 + exp_pen3) * (-p_pen3 * exp_pen3 + + p_pen4 * exp_pen4)) / + SQR(trm_pen34); + + total_Epen += e_pen = + p_pen1 * f9_Dj * exp_pen2ij * exp_pen2jk; + + CEpen1 = e_pen * Cf9j / f9_Dj; + temp = -2.0 * p_pen2 * e_pen; + CEpen2 = temp * (BOA_ij - 2.0); + CEpen3 = temp * (BOA_jk - 2.0); + /* END PENALTY ENERGY */ + + + /* COALITION ENERGY */ + p_coa1 = thbp->p_coa1; + p_coa2 = system->reax_param.gp.l[2]; + p_coa3 = system->reax_param.gp.l[38]; + p_coa4 = system->reax_param.gp.l[30]; + + exp_coa2 = exp(p_coa2 * workspace->Delta_val[j]); + total_Ecoa += e_coa = + p_coa1 / (1. + exp_coa2) * + exp(-p_coa3 * SQR(workspace->total_bond_order[i]-BOA_ij)) * + exp(-p_coa3 * SQR(workspace->total_bond_order[k]-BOA_jk)) * + exp(-p_coa4 * SQR(BOA_ij - 1.5)) * + exp(-p_coa4 * SQR(BOA_jk - 1.5)); + + CEcoa1 = -2 * p_coa4 * (BOA_ij - 1.5) * e_coa; + CEcoa2 = -2 * p_coa4 * (BOA_jk - 1.5) * e_coa; + CEcoa3 = -p_coa2 * exp_coa2 * e_coa / (1 + exp_coa2); + CEcoa4 = -2 * p_coa3 * + (workspace->total_bond_order[i]-BOA_ij) * e_coa; + CEcoa5 = -2 * p_coa3 * + (workspace->total_bond_order[k]-BOA_jk) * e_coa; + /* END COALITION ENERGY */ + + + /* FORCES */ + bo_ij->Cdbo += (CEval1 + CEpen2 + (CEcoa1 - CEcoa4)); + bo_jk->Cdbo += (CEval2 + CEpen3 + (CEcoa2 - CEcoa5)); + workspace->CdDelta[j] += ((CEval3 + CEval7) + CEpen1 + CEcoa3); + workspace->CdDeltaReduction[reductionOffset+i] += CEcoa4; + workspace->CdDeltaReduction[reductionOffset+k] += CEcoa5; + + for (t = start_j; t < end_j; ++t) { + pbond_jt = &(bonds->select.bond_list[t]); + bo_jt = &(pbond_jt->bo_data); + temp_bo_jt = bo_jt->BO; + temp = CUBE(temp_bo_jt); + pBOjt7 = temp * temp * temp_bo_jt; + + bo_jt->Cdbo += (CEval6 * pBOjt7); + bo_jt->Cdbopi += CEval5; + bo_jt->Cdbopi2 += CEval5; + } + + rvec_ScaledAdd(workspace->f[j], CEval8, p_ijk->dcos_dj); + rvec_ScaledAdd(workspace->forceReduction[reductionOffset+i], CEval8, p_ijk->dcos_di); + rvec_ScaledAdd(workspace->forceReduction[reductionOffset+k], CEval8, p_ijk->dcos_dk); + + /* tally into per-atom virials */ + if (system->pair_ptr->evflag) { + + /* Acquire vectors */ + rvec_ScaledSum(delij, 1., system->my_atoms[i].x, + -1., system->my_atoms[j].x); + rvec_ScaledSum(delkj, 1., system->my_atoms[k].x, + -1., system->my_atoms[j].x); + + rvec_Scale(fi_tmp, -CEval8, p_ijk->dcos_di); + rvec_Scale(fj_tmp, -CEval8, p_ijk->dcos_dj); + rvec_Scale(fk_tmp, -CEval8, p_ijk->dcos_dk); + + eng_tmp = e_ang + e_pen + e_coa; + + if (system->pair_ptr->eflag_either) + pair_reax_ptr->ev_tally_thr_proxy( j, j, system->N, 1, + eng_tmp, 0.0, 0.0, 0.0, 0.0, 0.0, thr); + if (system->pair_ptr->vflag_either) + pair_reax_ptr->v_tally3_thr_proxy(i, j, k, fi_tmp, fk_tmp, delij, delkj, thr); + } + + } // if (p_val1>0.001) + } // for (cnt) + } // if (j0) + } // for (pk) + } // if (BOA_ij>0) + + Set_End_Index(pi, my_offset, thb_intrs); + } // for (pi) + } // for (j) + } // end omp parallel + + data->my_en.e_ang = total_Eang; + data->my_en.e_pen = total_Epen; + data->my_en.e_coa = total_Ecoa; + + if (num_thb_intrs >= thb_intrs->num_intrs * DANGER_ZONE) { + workspace->realloc.num_3body = num_thb_intrs * TWICE; + if (num_thb_intrs > thb_intrs->num_intrs) + control->error_ptr->one(FLERR, fmt::format("step {}: ran out of space on " + "angle_list: top={}, max={}", + data->step, num_thb_intrs, + thb_intrs->num_intrs)); + } + } +} diff --git a/src/OPENMP/thr_omp.cpp b/src/OPENMP/thr_omp.cpp index 545e3bbe88..7f4bc95e8c 100644 --- a/src/OPENMP/thr_omp.cpp +++ b/src/OPENMP/thr_omp.cpp @@ -1499,6 +1499,28 @@ void ThrOMP::v_tally2_thr(Pair *const pair, const int i, const int j, const doub } } +/* ---------------------------------------------------------------------- + tally virial into per-atom accumulators + called by RexaFF potential, newton_pair is always on + fi is magnitude of force on atom i, deli is the direction + note that the other atom (j) is not updated, due to newton on +------------------------------------------------------------------------- */ + +void ThrOMP::v_tally2_newton_thr(Pair *const pair, const int i, const double * const fi, + const double * const deli, ThrData * const thr) +{ + double v[6]; + + v[0] = deli[0]*fi[0]; + v[1] = deli[1]*fi[1]; + v[2] = deli[2]*fi[2]; + v[3] = deli[0]*fi[1]; + v[4] = deli[0]*fi[2]; + v[5] = deli[1]*fi[2]; + if (pair->vflag_global) v_tally(thr->virial_pair,v); + if (pair->vflag_atom) v_tally(thr->vatom_pair[i],v); +} + /* ---------------------------------------------------------------------- tally virial into per-atom accumulators called by AIREBO and Tersoff potential, newton_pair is always on diff --git a/src/OPENMP/thr_omp.h b/src/OPENMP/thr_omp.h index 35cd43be5d..02fdbdf25b 100644 --- a/src/OPENMP/thr_omp.h +++ b/src/OPENMP/thr_omp.h @@ -135,8 +135,8 @@ class ThrOMP { void ev_tally_xyz_full_thr(Pair *const, const int, const double, const double, const double, const double, const double, const double, const double, const double, ThrData *const); - void v_tally2_thr(Pair *const, const int, const int, const double, const double *const, - ThrData *const); + void v_tally2_thr(Pair *const, const int, const int, const double, const double *const, ThrData *const); + void v_tally2_newton_thr(Pair *const, const int, const double *const, const double *const, ThrData *const); void ev_tally3_thr(Pair *const, const int, const int, const int, const double, const double, const double *const, const double *const, const double *const, const double *const, ThrData *const); diff --git a/src/Purge.list b/src/Purge.list index 3debc2ef6d..40bdc50d0d 100644 --- a/src/Purge.list +++ b/src/Purge.list @@ -51,6 +51,52 @@ lmpinstalledpkgs.h lmpgitversion.h mliap_model_python_couple.cpp mliap_model_python_couple.h +# renamed on 21 July 2021 +fix_qeq_reax_kokkos.cpp +fix_qeq_reax_kokkos.h +fix_reaxc_bonds_kokkos.cpp +fix_reaxc_bonds_kokkos.h +fix_reaxc_species_kokkos.cpp +fix_reaxc_species_kokkos.h +pair_reaxc_kokkos.cpp +pair_reaxc_kokkos.h +fix_qeq_reax_omp.cpp +fix_qeq_reax_omp.h +pair_reaxc_omp.cpp +pair_reaxc_omp.h +reaxc_bond_orders_omp.cpp +reaxc_bonds_omp.cpp +reaxc_forces_omp.cpp +reaxc_hydrogen_bonds_omp.cpp +reaxc_init_md_omp.cpp +reaxc_multi_body_omp.cpp +reaxc_nonbonded_omp.cpp +reaxc_torsion_angles_omp.cpp +reaxc_valence_angles_omp.cpp +fix_reaxc.cpp +fix_reaxc.h +fix_reaxc_bonds.cpp +fix_reaxc_bonds.h +fix_reaxc_species.cpp +fix_reaxc_species.h +pair_reaxc.cpp +pair_reaxc.h +reaxc_allocate.cpp +reaxc_bond_orders.cpp +reaxc_bonds.cpp +reaxc_control.cpp +reaxc_ffield.cpp +reaxc_forces.cpp +reaxc_hydrogen_bonds.cpp +reaxc_init_md.cpp +reaxc_list.cpp +reaxc_lookup.cpp +reaxc_multi_body.cpp +reaxc_nonbonded.cpp +reaxc_reset_tools.cpp +reaxc_tool_box.cpp +reaxc_torsion_angles.cpp +reaxc_valence_angles.cpp # moved to DPD-BASIC package on 1 July 2021 pair_dpd.cpp pair_dpd.h @@ -61,6 +107,42 @@ nstencil_half_bin_2d_newton_ssa.cpp nstencil_half_bin_2d_newton_ssa.h nstencil_half_bin_3d_newton_ssa.cpp nstencil_half_bin_3d_newton_ssa.h +# removed on 17 Apr 2021 +reaxc_allocate.h +reaxc_bond_orders.h +reaxc_bonds.h +reaxc_control.h +reaxc_defs.h +reaxc_ffield.h +reaxc_forces.h +reaxc_hydrogen_bonds.h +reaxc_init_md.h +reaxc_io_tools.h +reaxc_io_tools.cpp +reaxc_list.h +reaxc_lookup.h +reaxc_multi_body.h +reaxc_nonbonded.h +reaxc_reset_tools.h +reaxc_system_props.h +reaxc_system_props.cpp +reaxc_tool_box.h +reaxc_torsion_angles.h +reaxc_traj.h +reaxc_traj.cpp +reaxc_types.h +reaxc_valence_angles.h +reaxc_vector.h +reaxc_vector.cpp +reaxc_bond_orders_omp.h +reaxc_bonds_omp.h +reaxc_forces_omp.h +reaxc_hydrogen_bonds_omp.h +reaxc_init_md_omp.h +reaxc_multi_body_omp.h +reaxc_nonbonded_omp.h +reaxc_torsion_angles_omp.h +reaxc_valence_angles_omp.h # removed on 9 Sep 2020 mergesort.h # renamed on 8 May 2020 diff --git a/src/QEQ/fix_qeq.cpp b/src/QEQ/fix_qeq.cpp index 8f7baa23be..a0d012bb5b 100644 --- a/src/QEQ/fix_qeq.cpp +++ b/src/QEQ/fix_qeq.cpp @@ -25,16 +25,27 @@ #include "force.h" #include "memory.h" #include "neigh_list.h" +#include "pair.h" +#include "suffix.h" +#include "text_file_reader.h" #include "update.h" #include #include +#include using namespace LAMMPS_NS; using namespace FixConst; #define MAXLINE 1024 +class parser_error : public std::exception { + std::string message; +public: + parser_error(const std::string &mesg) { message = mesg; } + const char *what() const noexcept { return message.c_str(); } +}; + /* ---------------------------------------------------------------------- */ FixQEq::FixQEq(LAMMPS *lmp, int narg, char **arg) : @@ -46,10 +57,15 @@ FixQEq::FixQEq(LAMMPS *lmp, int narg, char **arg) : { if (narg < 8) error->all(FLERR,"Illegal fix qeq command"); + scalar_flag = 1; + extscalar = 0; + nevery = utils::inumeric(FLERR,arg[3],false,lmp); cutoff = utils::numeric(FLERR,arg[4],false,lmp); tolerance = utils::numeric(FLERR,arg[5],false,lmp); maxiter = utils::inumeric(FLERR,arg[6],false,lmp); + maxwarn = 1; + matvecs = 0; // check for sane arguments if ((nevery <= 0) || (cutoff <= 0.0) || (tolerance <= 0.0) || (maxiter <= 0)) @@ -105,17 +121,16 @@ FixQEq::FixQEq(LAMMPS *lmp, int narg, char **arg) : atom->add_callback(Atom::GROW); for (int i = 0; i < atom->nmax; i++) - for (int j = 0; j < nprev; ++j ) + for (int j = 0; j < nprev; ++j) s_hist[i][j] = t_hist[i][j] = atom->q[i]; if (strcmp(arg[7],"coul/streitz") == 0) { streitz_flag = 1; - } else if (strcmp(arg[7],"reax/c") == 0) { + } else if (utils::strmatch(arg[7],"^reax..")) { reax_flag = 1; } else { read_file(arg[7]); } - } /* ---------------------------------------------------------------------- */ @@ -185,21 +200,21 @@ void FixQEq::deallocate_storage() memory->destroy(s); memory->destroy(t); - memory->destroy( Hdia_inv ); - memory->destroy( b_s ); - memory->destroy( b_t ); + memory->destroy(Hdia_inv); + memory->destroy(b_s); + memory->destroy(b_t); - memory->destroy( p ); - memory->destroy( q ); - memory->destroy( r ); - memory->destroy( d ); + memory->destroy(p); + memory->destroy(q); + memory->destroy(r); + memory->destroy(d); - memory->destroy( chizj ); - memory->destroy( qf ); - memory->destroy( q1 ); - memory->destroy( q2 ); + memory->destroy(chizj); + memory->destroy(qf); + memory->destroy(q1); + memory->destroy(q2); - memory->destroy( qv ); + memory->destroy(qv); } /* ---------------------------------------------------------------------- */ @@ -225,7 +240,7 @@ void FixQEq::allocate_matrix() safezone = SAFE_ZONE; nlocal = atom->nlocal; - n_cap = MAX( (int)(nlocal * safezone), mincap ); + n_cap = MAX((int)(nlocal * safezone), mincap); nall = atom->nlocal + atom->nghost; // determine the total space for the H matrix @@ -239,7 +254,7 @@ void FixQEq::allocate_matrix() i = ilist[ii]; m += numneigh[i]; } - m_cap = MAX( (int)(m * safezone), mincap * MIN_NBRS ); + m_cap = MAX((int)(m * safezone), mincap * MIN_NBRS); H.n = n_cap; H.m = m_cap; @@ -253,10 +268,10 @@ void FixQEq::allocate_matrix() void FixQEq::deallocate_matrix() { - memory->destroy( H.firstnbr ); - memory->destroy( H.numnbrs ); - memory->destroy( H.jlist ); - memory->destroy( H.val ); + memory->destroy(H.firstnbr); + memory->destroy(H.numnbrs); + memory->destroy(H.jlist); + memory->destroy(H.val); } /* ---------------------------------------------------------------------- */ @@ -269,6 +284,13 @@ void FixQEq::reallocate_matrix() /* ---------------------------------------------------------------------- */ +double FixQEq::compute_scalar() +{ + return matvecs; +} + +/* ---------------------------------------------------------------------- */ + void FixQEq::init_list(int /*id*/, NeighList *ptr) { list = ptr; @@ -281,6 +303,12 @@ void FixQEq::setup_pre_force(int vflag) if (force->newton_pair == 0) error->all(FLERR,"QEQ with 'newton pair off' not supported"); + if (force->pair) { + if (force->pair->suffix_flag & (Suffix::INTEL|Suffix::GPU)) + error->all(FLERR,"QEQ is not compatiple with suffix version " + "of pair style"); + } + deallocate_storage(); allocate_storage(); @@ -338,7 +366,7 @@ void FixQEq::min_pre_force(int vflag) /* ---------------------------------------------------------------------- */ -int FixQEq::CG( double *b, double *x ) +int FixQEq::CG(double *b, double *x) { int loop, i, ii, inum, *ilist; double tmp, alfa, beta, b_norm; @@ -348,10 +376,10 @@ int FixQEq::CG( double *b, double *x ) ilist = list->ilist; pack_flag = 1; - sparse_matvec( &H, x, q ); - comm->reverse_comm_fix( this ); + sparse_matvec(&H, x, q); + comm->reverse_comm_fix(this); - vector_sum( r , 1., b, -1., q, inum ); + vector_sum(r , 1., b, -1., q, inum); for (ii = 0; ii < inum; ++ii) { i = ilist[ii]; @@ -360,19 +388,19 @@ int FixQEq::CG( double *b, double *x ) else d[i] = 0.0; } - b_norm = parallel_norm( b, inum ); - sig_new = parallel_dot( r, d, inum); + b_norm = parallel_norm(b, inum); + sig_new = parallel_dot(r, d, inum); for (loop = 1; loop < maxiter && sqrt(sig_new)/b_norm > tolerance; ++loop) { comm->forward_comm_fix(this); - sparse_matvec( &H, d, q ); + sparse_matvec(&H, d, q); comm->reverse_comm_fix(this); - tmp = parallel_dot( d, q, inum); + tmp = parallel_dot(d, q, inum); alfa = sig_new / tmp; - vector_add( x, alfa, d, inum ); - vector_add( r, -alfa, q, inum ); + vector_add(x, alfa, d, inum); + vector_add(r, -alfa, q, inum); for (ii = 0; ii < inum; ++ii) { i = ilist[ii]; @@ -381,13 +409,13 @@ int FixQEq::CG( double *b, double *x ) } sig_old = sig_new; - sig_new = parallel_dot( r, p, inum); + sig_new = parallel_dot(r, p, inum); beta = sig_new / sig_old; - vector_sum( d, 1., p, beta, d, inum ); + vector_sum(d, 1., p, beta, d, inum); } - if ((comm->me == 0) && (loop >= maxiter)) + if ((comm->me == 0) && maxwarn && (loop >= maxiter)) error->warning(FLERR,"Fix qeq CG convergence failed ({}) after {} " "iterations at step {}",sqrt(sig_new)/b_norm,loop, update->ntimestep); @@ -397,7 +425,7 @@ int FixQEq::CG( double *b, double *x ) /* ---------------------------------------------------------------------- */ -void FixQEq::sparse_matvec( sparse_matrix *A, double *x, double *b ) +void FixQEq::sparse_matvec(sparse_matrix *A, double *x, double *b) { int i, j, itr_j; @@ -406,7 +434,7 @@ void FixQEq::sparse_matvec( sparse_matrix *A, double *x, double *b ) for (i = 0; i < nlocal; ++i) { if (atom->mask[i] & groupbit) - b[i] = eta[ atom->type[i] ] * x[i]; + b[i] = eta[atom->type[i]] * x[i]; } for (i = nlocal; i < nall; ++i) { @@ -416,7 +444,7 @@ void FixQEq::sparse_matvec( sparse_matrix *A, double *x, double *b ) for (i = 0; i < nlocal; ++i) { if (atom->mask[i] & groupbit) { - for ( itr_j=A->firstnbr[i]; itr_jfirstnbr[i]+A->numnbrs[i]; itr_j++) { + for (itr_j=A->firstnbr[i]; itr_jfirstnbr[i]+A->numnbrs[i]; itr_j++) { j = A->jlist[itr_j]; b[i] += A->val[itr_j] * x[j]; b[j] += A->val[itr_j] * x[i]; @@ -438,8 +466,8 @@ void FixQEq::calculate_Q() inum = list->inum; ilist = list->ilist; - s_sum = parallel_vector_acc( s, inum ); - t_sum = parallel_vector_acc( t, inum); + s_sum = parallel_vector_acc(s, inum); + t_sum = parallel_vector_acc(t, inum); u = s_sum / t_sum; for (ii = 0; ii < inum; ++ii) { @@ -457,7 +485,7 @@ void FixQEq::calculate_Q() } pack_flag = 4; - comm->forward_comm_fix( this ); //Dist_vector( atom->q ); + comm->forward_comm_fix(this); //Dist_vector(atom->q); } /* ---------------------------------------------------------------------- */ @@ -488,11 +516,11 @@ void FixQEq::unpack_forward_comm(int n, int first, double *buf) if (pack_flag == 1) for (m = 0, i = first; m < n; m++, i++) d[i] = buf[m]; - else if ( pack_flag == 2) + else if (pack_flag == 2) for (m = 0, i = first; m < n; m++, i++) s[i] = buf[m]; - else if ( pack_flag == 3) + else if (pack_flag == 3) for (m = 0, i = first; m < n; m++, i++) t[i] = buf[m]; - else if ( pack_flag == 4) + else if (pack_flag == 4) for (m = 0, i = first; m < n; m++, i++) atom->q[i] = buf[m]; } @@ -577,7 +605,7 @@ int FixQEq::unpack_exchange(int n, double *buf) /* ---------------------------------------------------------------------- */ -double FixQEq::parallel_norm( double *v, int n ) +double FixQEq::parallel_norm(double *v, int n) { int i; double my_sum, norm_sqr; @@ -595,14 +623,14 @@ double FixQEq::parallel_norm( double *v, int n ) my_sum += v[i]*v[i]; } - MPI_Allreduce( &my_sum, &norm_sqr, 1, MPI_DOUBLE, MPI_SUM, world ); + MPI_Allreduce(&my_sum, &norm_sqr, 1, MPI_DOUBLE, MPI_SUM, world); - return sqrt( norm_sqr ); + return sqrt(norm_sqr); } /* ---------------------------------------------------------------------- */ -double FixQEq::parallel_dot( double *v1, double *v2, int n) +double FixQEq::parallel_dot(double *v1, double *v2, int n) { int i; double my_dot, res; @@ -620,14 +648,14 @@ double FixQEq::parallel_dot( double *v1, double *v2, int n) my_dot += v1[i] * v2[i]; } - MPI_Allreduce( &my_dot, &res, 1, MPI_DOUBLE, MPI_SUM, world ); + MPI_Allreduce(&my_dot, &res, 1, MPI_DOUBLE, MPI_SUM, world); return res; } /* ---------------------------------------------------------------------- */ -double FixQEq::parallel_vector_acc( double *v, int n ) +double FixQEq::parallel_vector_acc(double *v, int n) { int i; double my_acc, res; @@ -645,15 +673,15 @@ double FixQEq::parallel_vector_acc( double *v, int n ) my_acc += v[i]; } - MPI_Allreduce( &my_acc, &res, 1, MPI_DOUBLE, MPI_SUM, world ); + MPI_Allreduce(&my_acc, &res, 1, MPI_DOUBLE, MPI_SUM, world); return res; } /* ---------------------------------------------------------------------- */ -void FixQEq::vector_sum( double* dest, double c, double* v, - double d, double* y, int k ) +void FixQEq::vector_sum(double* dest, double c, double* v, + double d, double* y, int k) { int kk; int *ilist; @@ -669,7 +697,7 @@ void FixQEq::vector_sum( double* dest, double c, double* v, /* ---------------------------------------------------------------------- */ -void FixQEq::vector_add( double* dest, double c, double* v, int k ) +void FixQEq::vector_add(double* dest, double c, double* v, int k) { int kk; int *ilist; @@ -687,13 +715,7 @@ void FixQEq::vector_add( double* dest, double c, double* v, int k ) void FixQEq::read_file(char *file) { - int i; - int params_per_line = 6; - char **words = new char*[params_per_line+1]; - - int ntypes = atom->ntypes; - int *setflag = new int[ntypes+1]; - for (i=0; i <= ntypes; ++i) setflag[i] = 0; + const int ntypes = atom->ntypes; memory->create(chi,ntypes+1,"qeq:chi"); memory->create(eta,ntypes+1,"qeq:eta"); @@ -701,70 +723,66 @@ void FixQEq::read_file(char *file) memory->create(zeta,ntypes+1,"qeq:zeta"); memory->create(zcore,ntypes+1,"qeq:zcore"); - // open file on proc 0 - - FILE *fp; - if (comm->me == 0) { - fp = utils::open_potential(file,lmp,nullptr); - if (fp == nullptr) - error->one(FLERR,"Cannot open fix qeq parameter file {}: {}", - file,utils::getsyserror()); - } - // read each line out of file, skipping blank lines or leading '#' // store line of params if all 3 element tags are in element list - int n,nwords,eof,nlo,nhi; - char line[MAXLINE],*ptr; - - eof = 0; - - while (1) { - if (comm->me == 0) { - ptr = fgets(line,MAXLINE,fp); - if (ptr == nullptr) { - eof = 1; - fclose(fp); - } else n = strlen(line) + 1; + if (comm->me == 0) { + int *setflag = new int[ntypes+1]; + for (int n=0; n <= ntypes; ++n) { + setflag[n] = 0; + chi[n] = eta[n] = gamma[n] = zeta[n] = zcore[n] = 0.0; } - MPI_Bcast(&eof,1,MPI_INT,0,world); - if (eof) break; - MPI_Bcast(&n,1,MPI_INT,0,world); - MPI_Bcast(line,n,MPI_CHAR,0,world); - // strip comment, skip line if blank + try { + int nlo,nhi; + double val; - if ((ptr = strchr(line,'#'))) *ptr = '\0'; - nwords = utils::count_words(line); - if (nwords == 0) continue; + FILE *fp = utils::open_potential(file,lmp,nullptr); + if (fp == nullptr) + throw parser_error(fmt::format("Cannot open fix qeq parameter file {}:" + " {}", file,utils::getsyserror())); + TextFileReader reader(fp, "qeq parameter"); - // must have 6 parameters per line. + while (1) { + auto values = reader.next_values(0); - if (nwords < 6) - error->all(FLERR,"Invalid fix qeq parameter file"); + if (values.count() == 0) continue; + if (values.count() < 6) + throw parser_error("Invalid qeq parameter file"); - // words = ptrs to first 6 words in line + auto word = values.next_string(); + utils::bounds(FLERR,word,1,ntypes,nlo,nhi,nullptr); + if ((nlo < 0) || (nhi < 0)) + throw parser_error("Invalid atom type range"); - for (n=0, words[n] = strtok(line," \t\n\r\f"); - n < 6; - words[++n] = strtok(nullptr," \t\n\r\f")); - - utils::bounds(FLERR,words[0],1,ntypes,nlo,nhi,error); - for (n=nlo; n <=nhi; ++n) { - chi[n] = utils::numeric(FLERR,words[1],false,lmp); - eta[n] = utils::numeric(FLERR,words[2],false,lmp); - gamma[n] = utils::numeric(FLERR,words[3],false,lmp); - zeta[n] = utils::numeric(FLERR,words[4],false,lmp); - zcore[n] = utils::numeric(FLERR,words[5],false,lmp); - setflag[n] = 1; + val = values.next_double(); + for (int n=nlo; n <= nhi; ++n) chi[n] = val; + val = values.next_double(); + for (int n=nlo; n <= nhi; ++n) eta[n] = val; + val = values.next_double(); + for (int n=nlo; n <= nhi; ++n) gamma[n] = val; + val = values.next_double(); + for (int n=nlo; n <= nhi; ++n) zeta[n] = val; + val = values.next_double(); + for (int n=nlo; n <= nhi; ++n) zcore[n] = val; + for (int n=nlo; n <= nhi; ++n) setflag[n] = 1; + } + } catch (EOFException &e) { + ; // catch and ignore to exit loop + } catch (std::exception &e) { + error->one(FLERR,e.what()); } + + for (int n=1; n <= ntypes; ++n) + if (setflag[n] == 0) + error->one(FLERR,fmt::format("Parameters for atom type {} missing in " + "qeq parameter file", n)); + delete[] setflag; } - // check if all types are set - for (n=1; n <= ntypes; ++n) - if (setflag[n] == 0) - error->all(FLERR,"Invalid fix qeq parameter file"); - - delete [] words; - delete [] setflag; + MPI_Bcast(chi,ntypes+1,MPI_DOUBLE,0,world); + MPI_Bcast(eta,ntypes+1,MPI_DOUBLE,0,world); + MPI_Bcast(gamma,ntypes+1,MPI_DOUBLE,0,world); + MPI_Bcast(zeta,ntypes+1,MPI_DOUBLE,0,world); + MPI_Bcast(zcore,ntypes+1,MPI_DOUBLE,0,world); } diff --git a/src/QEQ/fix_qeq.h b/src/QEQ/fix_qeq.h index add2c9996d..f2260cbf30 100644 --- a/src/QEQ/fix_qeq.h +++ b/src/QEQ/fix_qeq.h @@ -35,6 +35,8 @@ class FixQEq : public Fix { void pre_force_respa(int, int, int); void min_pre_force(int); + virtual double compute_scalar(); + // derived child classes must provide these functions virtual void init() = 0; @@ -65,6 +67,7 @@ class FixQEq : public Fix { double Tap[8]; // Taper function double tolerance; // tolerance for the norm of the rel residual in CG int maxiter; // maximum number of QEq iterations + int maxwarn; // print warning when max iterations was reached double cutoff, cutoff_sq; // neighbor cutoff double *chi, *eta, *gamma, *zeta, *zcore; // qeq parameters diff --git a/src/QEQ/fix_qeq_dynamic.cpp b/src/QEQ/fix_qeq_dynamic.cpp index 679739bb9c..b8fc08dc14 100644 --- a/src/QEQ/fix_qeq_dynamic.cpp +++ b/src/QEQ/fix_qeq_dynamic.cpp @@ -54,6 +54,12 @@ FixQEqDynamic::FixQEqDynamic(LAMMPS *lmp, int narg, char **arg) : if (iarg+2 > narg) error->all(FLERR,"Illegal fix qeq/dynamic command"); qstep = atof(arg[iarg+1]); iarg += 2; + } else if (strcmp(arg[iarg],"warn") == 0) { + if (iarg+2 > narg) error->all(FLERR,"Illegal fix qeq/dynamic command"); + if (strcmp(arg[iarg+1],"no") == 0) maxwarn = 0; + else if (strcmp(arg[iarg+1],"yes") == 0) maxwarn = 1; + else error->all(FLERR,"Illegal fix qeq/dynamic command"); + iarg += 2; } else error->all(FLERR,"Illegal fix qeq/dynamic command"); } } @@ -146,7 +152,7 @@ void FixQEqDynamic::pre_force(int /*vflag*/) MPI_Allreduce(&enegmax,&enegmaxall,1,MPI_DOUBLE,MPI_MAX,world); enegmax = enegmaxall; - if (enegchk <= tolerance && enegmax <= 100.0*tolerance) break; + if ((enegchk <= tolerance) && (enegmax <= 100.0*tolerance)) break; for (ii = 0; ii < inum; ii++) { i = ilist[ii]; @@ -154,8 +160,9 @@ void FixQEqDynamic::pre_force(int /*vflag*/) q1[i] += qf[i]*dtq2 - qdamp*q1[i]; } } + matvecs = iloop; - if ((comm->me == 0) && (iloop >= maxiter)) + if ((comm->me == 0) && maxwarn && (iloop >= maxiter)) error->warning(FLERR,"Charges did not converge at step {}: {}", update->ntimestep,enegchk); @@ -260,7 +267,7 @@ void FixQEqDynamic::unpack_forward_comm(int n, int first, double *buf) if (pack_flag == 1) for (m = 0, i = first; m < n; m++, i++) atom->q[i] = buf[m]; - else if ( pack_flag == 2) + else if (pack_flag == 2) for (m = 0, i = first; m < n; m++, i++) qf[i] = buf[m]; } diff --git a/src/QEQ/fix_qeq_fire.cpp b/src/QEQ/fix_qeq_fire.cpp index 1bc0ba32ea..eb206effc6 100644 --- a/src/QEQ/fix_qeq_fire.cpp +++ b/src/QEQ/fix_qeq_fire.cpp @@ -64,6 +64,12 @@ FixQEqFire::FixQEqFire(LAMMPS *lmp, int narg, char **arg) : if (iarg+2 > narg) error->all(FLERR,"Illegal fix qeq/fire command"); qstep = atof(arg[iarg+1]); iarg += 2; + } else if (strcmp(arg[iarg],"warn") == 0) { + if (iarg+2 > narg) error->all(FLERR,"Illegal fix qeq/fire command"); + if (strcmp(arg[iarg+1],"no") == 0) maxwarn = 0; + else if (strcmp(arg[iarg+1],"yes") == 0) maxwarn = 1; + else error->all(FLERR,"Illegal fix qeq/fire command"); + iarg += 2; } else error->all(FLERR,"Illegal fix qeq/fire command"); } } @@ -214,8 +220,9 @@ void FixQEqFire::pre_force(int /*vflag*/) if (enegchk < tolerance) break; } + matvecs = iloop; - if ((comm->me == 0) && (iloop >= maxiter)) + if ((comm->me == 0) && maxwarn && (iloop >= maxiter)) error->warning(FLERR,"Charges did not converge at step {}: {}", update->ntimestep,enegchk); @@ -320,7 +327,7 @@ void FixQEqFire::unpack_forward_comm(int n, int first, double *buf) if (pack_flag == 1) for (m = 0, i = first; m < n; m++, i++) atom->q[i] = buf[m]; - else if ( pack_flag == 2) + else if (pack_flag == 2) for (m = 0, i = first; m < n; m++, i++) qf[i] = buf[m]; } diff --git a/src/QEQ/fix_qeq_point.cpp b/src/QEQ/fix_qeq_point.cpp index f94eba1a77..6c22ab85cf 100644 --- a/src/QEQ/fix_qeq_point.cpp +++ b/src/QEQ/fix_qeq_point.cpp @@ -38,7 +38,15 @@ using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- */ FixQEqPoint::FixQEqPoint(LAMMPS *lmp, int narg, char **arg) : - FixQEq(lmp, narg, arg) {} + FixQEq(lmp, narg, arg) { + if (narg == 10) { + if (strcmp(arg[8],"warn") == 0) { + if (strcmp(arg[9],"no") == 0) maxwarn = 0; + else if (strcmp(arg[9],"yes") == 0) maxwarn = 1; + else error->all(FLERR,"Illegal fix qeq/point command"); + } else error->all(FLERR,"Illegal fix qeq/point command"); + } else if (narg > 8) error->all(FLERR,"Illegal fix qeq/point command"); +} /* ---------------------------------------------------------------------- */ @@ -80,6 +88,7 @@ void FixQEqPoint::pre_force(int /*vflag*/) init_matvec(); matvecs = CG(b_s, s); // CG on s - parallel matvecs += CG(b_t, t); // CG on t - parallel + matvecs /= 2; calculate_Q(); if (force->kspace) force->kspace->qsum_qsq(); @@ -100,18 +109,18 @@ void FixQEqPoint::init_matvec() for (ii = 0; ii < inum; ++ii) { i = ilist[ii]; if (atom->mask[i] & groupbit) { - Hdia_inv[i] = 1. / eta[ atom->type[i] ]; - b_s[i] = -( chi[atom->type[i]] + chizj[i] ); + Hdia_inv[i] = 1. / eta[atom->type[i]]; + b_s[i] = -(chi[atom->type[i]] + chizj[i]); b_t[i] = -1.0; - t[i] = t_hist[i][2] + 3 * ( t_hist[i][0] - t_hist[i][1] ); + t[i] = t_hist[i][2] + 3 * (t_hist[i][0] - t_hist[i][1]); s[i] = 4*(s_hist[i][0]+s_hist[i][2])-(6*s_hist[i][1]+s_hist[i][3]); } } pack_flag = 2; - comm->forward_comm_fix(this); //Dist_vector( s ); + comm->forward_comm_fix(this); //Dist_vector(s); pack_flag = 3; - comm->forward_comm_fix(this); //Dist_vector( t ); + comm->forward_comm_fix(this); //Dist_vector(t); } /* ---------------------------------------------------------------------- */ diff --git a/src/QEQ/fix_qeq_shielded.cpp b/src/QEQ/fix_qeq_shielded.cpp index 355d0fb0d3..ff8c87ba4e 100644 --- a/src/QEQ/fix_qeq_shielded.cpp +++ b/src/QEQ/fix_qeq_shielded.cpp @@ -40,6 +40,13 @@ using namespace LAMMPS_NS; FixQEqShielded::FixQEqShielded(LAMMPS *lmp, int narg, char **arg) : FixQEq(lmp, narg, arg) { + if (narg == 10) { + if (strcmp(arg[8],"warn") == 0) { + if (strcmp(arg[9],"no") == 0) maxwarn = 0; + else if (strcmp(arg[9],"yes") == 0) maxwarn = 1; + else error->all(FLERR,"Illegal fix qeq/shielded command"); + } else error->all(FLERR,"Illegal fix qeq/shielded command"); + } else if (narg > 8) error->all(FLERR,"Illegal fix qeq/shielded command"); if (reax_flag) extract_reax(); } @@ -79,15 +86,14 @@ void FixQEqShielded::init() void FixQEqShielded::extract_reax() { - Pair *pair = force->pair_match("^reax/c",0); - if (pair == nullptr) error->all(FLERR,"No pair reax/c for fix qeq/shielded"); + Pair *pair = force->pair_match("^reax..",0); + if (pair == nullptr) error->all(FLERR,"No pair reaxff for fix qeq/shielded"); int tmp; chi = (double *) pair->extract("chi",tmp); eta = (double *) pair->extract("eta",tmp); gamma = (double *) pair->extract("gamma",tmp); if (chi == nullptr || eta == nullptr || gamma == nullptr) - error->all(FLERR, - "Fix qeq/slater could not extract params from pair reax/c"); + error->all(FLERR, "Fix qeq/shielded could not extract params from pair reaxff"); } @@ -101,7 +107,7 @@ void FixQEqShielded::init_shielding() int ntypes = atom->ntypes; for (i = 1; i <= ntypes; ++i) for (j = 1; j <= ntypes; ++j) - shld[i][j] = pow( gamma[i] * gamma[j], -1.5 ); + shld[i][j] = pow(gamma[i] * gamma[j], -1.5); if (fabs(swa) > 0.01 && comm->me == 0) error->warning(FLERR,"Fix qeq has non-zero lower Taper radius cutoff"); @@ -110,7 +116,7 @@ void FixQEqShielded::init_shielding() else if (swb < 5 && comm->me == 0) error->warning(FLERR,"Fix qeq has very low Taper radius cutoff"); - d7 = pow( swb - swa, 7 ); + d7 = pow(swb - swa, 7); swa2 = swa*swa; swa3 = swa2*swa; swb2 = swb*swb; @@ -119,12 +125,12 @@ void FixQEqShielded::init_shielding() Tap[7] = 20.0 / d7; Tap[6] = -70.0 * (swa + swb) / d7; Tap[5] = 84.0 * (swa2 + 3.0*swa*swb + swb2) / d7; - Tap[4] = -35.0 * (swa3 + 9.0*swa2*swb + 9.0*swa*swb2 + swb3 ) / d7; - Tap[3] = 140.0 * (swa3*swb + 3.0*swa2*swb2 + swa*swb3 ) / d7; + Tap[4] = -35.0 * (swa3 + 9.0*swa2*swb + 9.0*swa*swb2 + swb3) / d7; + Tap[3] = 140.0 * (swa3*swb + 3.0*swa2*swb2 + swa*swb3) / d7; Tap[2] =-210.0 * (swa3*swb2 + swa2*swb3) / d7; Tap[1] = 140.0 * swa3 * swb3 / d7; Tap[0] = (-35.0*swa3*swb2*swb2 + 21.0*swa2*swb3*swb2 - - 7.0*swa*swb3*swb3 + swb3*swb3*swb ) / d7; + 7.0*swa*swb3*swb3 + swb3*swb3*swb) / d7; } /* ---------------------------------------------------------------------- */ @@ -143,6 +149,7 @@ void FixQEqShielded::pre_force(int /*vflag*/) init_matvec(); matvecs = CG(b_s, s); // CG on s - parallel matvecs += CG(b_t, t); // CG on t - parallel + matvecs /= 2; calculate_Q(); if (force->kspace) force->kspace->qsum_qsq(); @@ -163,18 +170,18 @@ void FixQEqShielded::init_matvec() for (ii = 0; ii < inum; ++ii) { i = ilist[ii]; if (atom->mask[i] & groupbit) { - Hdia_inv[i] = 1. / eta[ atom->type[i] ]; - b_s[i] = -( chi[atom->type[i]] + chizj[i] ); + Hdia_inv[i] = 1. / eta[atom->type[i]]; + b_s[i] = -(chi[atom->type[i]] + chizj[i]); b_t[i] = -1.0; - t[i] = t_hist[i][2] + 3 * ( t_hist[i][0] - t_hist[i][1] ); + t[i] = t_hist[i][2] + 3 * (t_hist[i][0] - t_hist[i][1]); s[i] = 4*(s_hist[i][0]+s_hist[i][2])-(6*s_hist[i][1]+s_hist[i][3]); } } pack_flag = 2; - comm->forward_comm_fix(this); //Dist_vector( s ); + comm->forward_comm_fix(this); //Dist_vector(s); pack_flag = 3; - comm->forward_comm_fix(this); //Dist_vector( t ); + comm->forward_comm_fix(this); //Dist_vector(t); } /* ---------------------------------------------------------------------- */ @@ -217,7 +224,7 @@ void FixQEqShielded::compute_H() if (r_sqr <= cutoff_sq) { H.jlist[m_fill] = j; r = sqrt(r_sqr); - H.val[m_fill] = 0.5 * calculate_H( r, shld[type[i]][type[j]] ); + H.val[m_fill] = 0.5 * calculate_H(r, shld[type[i]][type[j]]); m_fill++; } } @@ -232,7 +239,7 @@ void FixQEqShielded::compute_H() /* ---------------------------------------------------------------------- */ -double FixQEqShielded::calculate_H( double r, double gamma ) +double FixQEqShielded::calculate_H(double r, double gamma) { double Taper, denom; diff --git a/src/QEQ/fix_qeq_slater.cpp b/src/QEQ/fix_qeq_slater.cpp index 3426595c0d..4b4814d982 100644 --- a/src/QEQ/fix_qeq_slater.cpp +++ b/src/QEQ/fix_qeq_slater.cpp @@ -53,6 +53,12 @@ FixQEqSlater::FixQEqSlater(LAMMPS *lmp, int narg, char **arg) : if (iarg+2 > narg) error->all(FLERR,"Illegal fix qeq/slater command"); alpha = atof(arg[iarg+1]); iarg += 2; + } else if (strcmp(arg[iarg],"warn") == 0) { + if (iarg+2 > narg) error->all(FLERR,"Illegal fix qeq/slater command"); + if (strcmp(arg[iarg+1],"no") == 0) maxwarn = 0; + else if (strcmp(arg[iarg+1],"yes") == 0) maxwarn = 1; + else error->all(FLERR,"Illegal fix qeq/slater command"); + iarg += 2; } else error->all(FLERR,"Illegal fix qeq/slater command"); } @@ -121,6 +127,7 @@ void FixQEqSlater::pre_force(int /*vflag*/) init_matvec(); matvecs = CG(b_s, s); // CG on s - parallel matvecs += CG(b_t, t); // CG on t - parallel + matvecs /= 2; calculate_Q(); if (force->kspace) force->kspace->qsum_qsq(); @@ -141,18 +148,18 @@ void FixQEqSlater::init_matvec() for (ii = 0; ii < inum; ++ii) { i = ilist[ii]; if (atom->mask[i] & groupbit) { - Hdia_inv[i] = 1. / eta[ atom->type[i] ]; - b_s[i] = -( chi[atom->type[i]] + chizj[i] ); + Hdia_inv[i] = 1. / eta[atom->type[i]]; + b_s[i] = -(chi[atom->type[i]] + chizj[i]); b_t[i] = -1.0; - t[i] = t_hist[i][2] + 3 * ( t_hist[i][0] - t_hist[i][1] ); + t[i] = t_hist[i][2] + 3 * (t_hist[i][0] - t_hist[i][1]); s[i] = 4*(s_hist[i][0]+s_hist[i][2])-(6*s_hist[i][1]+s_hist[i][3]); } } pack_flag = 2; - comm->forward_comm_fix(this); //Dist_vector( s ); + comm->forward_comm_fix(this); //Dist_vector(s); pack_flag = 3; - comm->forward_comm_fix(this); //Dist_vector( t ); + comm->forward_comm_fix(this); //Dist_vector(t); } /* ---------------------------------------------------------------------- */ @@ -340,7 +347,7 @@ double FixQEqSlater::calculate_H_wolf(double zei, double zej, double zj, /* ---------------------------------------------------------------------- */ -void FixQEqSlater::sparse_matvec( sparse_matrix *A, double *x, double *b ) +void FixQEqSlater::sparse_matvec(sparse_matrix *A, double *x, double *b) { int i, j, itr_j; @@ -362,7 +369,7 @@ void FixQEqSlater::sparse_matvec( sparse_matrix *A, double *x, double *b ) for (i = 0; i < nlocal; ++i) { if (atom->mask[i] & groupbit) { - for( itr_j=A->firstnbr[i]; itr_jfirstnbr[i]+A->numnbrs[i]; itr_j++) { + for(itr_j=A->firstnbr[i]; itr_jfirstnbr[i]+A->numnbrs[i]; itr_j++) { j = A->jlist[itr_j]; b[i] += A->val[itr_j] * x[j]; b[j] += A->val[itr_j] * x[i]; diff --git a/src/REAXFF/README b/src/REAXFF/README index 485a56785e..528b782932 100644 --- a/src/REAXFF/README +++ b/src/REAXFF/README @@ -4,16 +4,6 @@ represent the contributions of chemical bonding to the potential energy. It was originally developed by Adri van Duin and the Goddard group at CalTech. -The REAXFF version of ReaxFF (pair_style reax/c), implemented in -C, should give identical or very similar results to pair_style reax, -which is a ReaxFF implementation on top of a Fortran library, a -version of which library was originally authored by Adri van Duin. - -The reax/c version should be somewhat faster and more scalable, -particularly with respect to the charge equilibration calculation. It -should also be easier to build and use since there are no complicating -issues with Fortran memory allocation or linking to a Fortran library. - For technical details about this implementation of ReaxFF, see this paper: @@ -21,7 +11,7 @@ Parallel and Scalable Reactive Molecular Dynamics: Numerical Methods and Algorithmic Techniques, H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama, Parallel Computing, in press (2011). -See the doc page for the pair_style reax/c command for details +See the doc page for the pair_style reaxff command for details of how to use it in LAMMPS. The person who created this package is Hasan Metin Aktulga (hmaktulga diff --git a/src/REAXFF/compute_spec_atom.cpp b/src/REAXFF/compute_spec_atom.cpp index 1381f2cf96..66886cd1e2 100644 --- a/src/REAXFF/compute_spec_atom.cpp +++ b/src/REAXFF/compute_spec_atom.cpp @@ -13,13 +13,15 @@ ------------------------------------------------------------------------- */ #include "compute_spec_atom.h" -#include + #include "atom.h" -#include "update.h" +#include "error.h" #include "force.h" #include "memory.h" -#include "error.h" -#include "pair_reaxc.h" +#include "pair_reaxff.h" +#include "update.h" + +#include using namespace LAMMPS_NS; @@ -30,15 +32,15 @@ enum{KEYWORD,COMPUTE,FIX,VARIABLE}; ComputeSpecAtom::ComputeSpecAtom(LAMMPS *lmp, int narg, char **arg) : Compute(lmp, narg, arg) { - if (narg < 4) error->all(FLERR,"Illegal compute reax/c/atom command"); + if (narg < 4) error->all(FLERR,"Illegal compute spec/atom command"); peratom_flag = 1; nvalues = narg - 3; if (nvalues == 1) size_peratom_cols = 0; else size_peratom_cols = nvalues; - // Initiate reaxc - reaxc = (PairReaxC *) force->pair_match("reax/c",0); + // get reference to ReaxFF pair style + reaxff = (PairReaxFF *) force->pair_match("^reax..",0); pack_choice = new FnPtrPack[nvalues]; @@ -64,7 +66,7 @@ ComputeSpecAtom::ComputeSpecAtom(LAMMPS *lmp, int narg, char **arg) : } else if (strcmp(arg[iarg],"vz") == 0) { pack_choice[i] = &ComputeSpecAtom::pack_vz; - // from pair_reaxc + // from pair_reaxff } else if (strcmp(arg[iarg],"abo01") == 0) { pack_choice[i] = &ComputeSpecAtom::pack_abo01; } else if (strcmp(arg[iarg],"abo02") == 0) { @@ -114,7 +116,7 @@ ComputeSpecAtom::ComputeSpecAtom(LAMMPS *lmp, int narg, char **arg) : } else if (strcmp(arg[iarg],"abo24") == 0) { pack_choice[i] = &ComputeSpecAtom::pack_abo24; - } else error->all(FLERR,"Invalid keyword in compute reax/c/atom command"); + } else error->all(FLERR,"Invalid keyword in compute spec/atom command"); } nmax = 0; @@ -310,7 +312,7 @@ void ComputeSpecAtom::pack_abo01(int n) int nlocal = atom->nlocal; for (int i = 0; i < nlocal; i++) { - if (mask[i] & groupbit) buf[n] = reaxc->tmpbo[i][0]; + if (mask[i] & groupbit) buf[n] = reaxff->tmpbo[i][0]; else buf[n] = 0.0; n += nvalues; } @@ -324,7 +326,7 @@ void ComputeSpecAtom::pack_abo02(int n) int nlocal = atom->nlocal; for (int i = 0; i < nlocal; i++) { - if (mask[i] & groupbit) buf[n] = reaxc->tmpbo[i][1]; + if (mask[i] & groupbit) buf[n] = reaxff->tmpbo[i][1]; else buf[n] = 0.0; n += nvalues; } @@ -338,7 +340,7 @@ void ComputeSpecAtom::pack_abo03(int n) int nlocal = atom->nlocal; for (int i = 0; i < nlocal; i++) { - if (mask[i] & groupbit) buf[n] = reaxc->tmpbo[i][2]; + if (mask[i] & groupbit) buf[n] = reaxff->tmpbo[i][2]; else buf[n] = 0.0; n += nvalues; } @@ -352,7 +354,7 @@ void ComputeSpecAtom::pack_abo04(int n) int nlocal = atom->nlocal; for (int i = 0; i < nlocal; i++) { - if (mask[i] & groupbit) buf[n] = reaxc->tmpbo[i][3]; + if (mask[i] & groupbit) buf[n] = reaxff->tmpbo[i][3]; else buf[n] = 0.0; n += nvalues; } @@ -366,7 +368,7 @@ void ComputeSpecAtom::pack_abo05(int n) int nlocal = atom->nlocal; for (int i = 0; i < nlocal; i++) { - if (mask[i] & groupbit) buf[n] = reaxc->tmpbo[i][4]; + if (mask[i] & groupbit) buf[n] = reaxff->tmpbo[i][4]; else buf[n] = 0.0; n += nvalues; } @@ -380,7 +382,7 @@ void ComputeSpecAtom::pack_abo06(int n) int nlocal = atom->nlocal; for (int i = 0; i < nlocal; i++) { - if (mask[i] & groupbit) buf[n] = reaxc->tmpbo[i][5]; + if (mask[i] & groupbit) buf[n] = reaxff->tmpbo[i][5]; else buf[n] = 0.0; n += nvalues; } @@ -394,7 +396,7 @@ void ComputeSpecAtom::pack_abo07(int n) int nlocal = atom->nlocal; for (int i = 0; i < nlocal; i++) { - if (mask[i] & groupbit) buf[n] = reaxc->tmpbo[i][6]; + if (mask[i] & groupbit) buf[n] = reaxff->tmpbo[i][6]; else buf[n] = 0.0; n += nvalues; } @@ -408,7 +410,7 @@ void ComputeSpecAtom::pack_abo08(int n) int nlocal = atom->nlocal; for (int i = 0; i < nlocal; i++) { - if (mask[i] & groupbit) buf[n] = reaxc->tmpbo[i][7]; + if (mask[i] & groupbit) buf[n] = reaxff->tmpbo[i][7]; else buf[n] = 0.0; n += nvalues; } @@ -422,7 +424,7 @@ void ComputeSpecAtom::pack_abo09(int n) int nlocal = atom->nlocal; for (int i = 0; i < nlocal; i++) { - if (mask[i] & groupbit) buf[n] = reaxc->tmpbo[i][8]; + if (mask[i] & groupbit) buf[n] = reaxff->tmpbo[i][8]; else buf[n] = 0.0; n += nvalues; } @@ -436,7 +438,7 @@ void ComputeSpecAtom::pack_abo10(int n) int nlocal = atom->nlocal; for (int i = 0; i < nlocal; i++) { - if (mask[i] & groupbit) buf[n] = reaxc->tmpbo[i][9]; + if (mask[i] & groupbit) buf[n] = reaxff->tmpbo[i][9]; else buf[n] = 0.0; n += nvalues; } @@ -450,7 +452,7 @@ void ComputeSpecAtom::pack_abo11(int n) int nlocal = atom->nlocal; for (int i = 0; i < nlocal; i++) { - if (mask[i] & groupbit) buf[n] = reaxc->tmpbo[i][10]; + if (mask[i] & groupbit) buf[n] = reaxff->tmpbo[i][10]; else buf[n] = 0.0; n += nvalues; } @@ -464,7 +466,7 @@ void ComputeSpecAtom::pack_abo12(int n) int nlocal = atom->nlocal; for (int i = 0; i < nlocal; i++) { - if (mask[i] & groupbit) buf[n] = reaxc->tmpbo[i][11]; + if (mask[i] & groupbit) buf[n] = reaxff->tmpbo[i][11]; else buf[n] = 0.0; n += nvalues; } @@ -478,7 +480,7 @@ void ComputeSpecAtom::pack_abo13(int n) int nlocal = atom->nlocal; for (int i = 0; i < nlocal; i++) { - if (mask[i] & groupbit) buf[n] = reaxc->tmpbo[i][12]; + if (mask[i] & groupbit) buf[n] = reaxff->tmpbo[i][12]; else buf[n] = 0.0; n += nvalues; } @@ -492,7 +494,7 @@ void ComputeSpecAtom::pack_abo14(int n) int nlocal = atom->nlocal; for (int i = 0; i < nlocal; i++) { - if (mask[i] & groupbit) buf[n] = reaxc->tmpbo[i][13]; + if (mask[i] & groupbit) buf[n] = reaxff->tmpbo[i][13]; else buf[n] = 0.0; n += nvalues; } @@ -506,7 +508,7 @@ void ComputeSpecAtom::pack_abo15(int n) int nlocal = atom->nlocal; for (int i = 0; i < nlocal; i++) { - if (mask[i] & groupbit) buf[n] = reaxc->tmpbo[i][14]; + if (mask[i] & groupbit) buf[n] = reaxff->tmpbo[i][14]; else buf[n] = 0.0; n += nvalues; } @@ -520,7 +522,7 @@ void ComputeSpecAtom::pack_abo16(int n) int nlocal = atom->nlocal; for (int i = 0; i < nlocal; i++) { - if (mask[i] & groupbit) buf[n] = reaxc->tmpbo[i][15]; + if (mask[i] & groupbit) buf[n] = reaxff->tmpbo[i][15]; else buf[n] = 0.0; n += nvalues; } @@ -534,7 +536,7 @@ void ComputeSpecAtom::pack_abo17(int n) int nlocal = atom->nlocal; for (int i = 0; i < nlocal; i++) { - if (mask[i] & groupbit) buf[n] = reaxc->tmpbo[i][16]; + if (mask[i] & groupbit) buf[n] = reaxff->tmpbo[i][16]; else buf[n] = 0.0; n += nvalues; } @@ -548,7 +550,7 @@ void ComputeSpecAtom::pack_abo18(int n) int nlocal = atom->nlocal; for (int i = 0; i < nlocal; i++) { - if (mask[i] & groupbit) buf[n] = reaxc->tmpbo[i][17]; + if (mask[i] & groupbit) buf[n] = reaxff->tmpbo[i][17]; else buf[n] = 0.0; n += nvalues; } @@ -562,7 +564,7 @@ void ComputeSpecAtom::pack_abo19(int n) int nlocal = atom->nlocal; for (int i = 0; i < nlocal; i++) { - if (mask[i] & groupbit) buf[n] = reaxc->tmpbo[i][18]; + if (mask[i] & groupbit) buf[n] = reaxff->tmpbo[i][18]; else buf[n] = 0.0; n += nvalues; } @@ -576,7 +578,7 @@ void ComputeSpecAtom::pack_abo20(int n) int nlocal = atom->nlocal; for (int i = 0; i < nlocal; i++) { - if (mask[i] & groupbit) buf[n] = reaxc->tmpbo[i][19]; + if (mask[i] & groupbit) buf[n] = reaxff->tmpbo[i][19]; else buf[n] = 0.0; n += nvalues; } @@ -590,7 +592,7 @@ void ComputeSpecAtom::pack_abo21(int n) int nlocal = atom->nlocal; for (int i = 0; i < nlocal; i++) { - if (mask[i] & groupbit) buf[n] = reaxc->tmpbo[i][20]; + if (mask[i] & groupbit) buf[n] = reaxff->tmpbo[i][20]; else buf[n] = 0.0; n += nvalues; } @@ -604,7 +606,7 @@ void ComputeSpecAtom::pack_abo22(int n) int nlocal = atom->nlocal; for (int i = 0; i < nlocal; i++) { - if (mask[i] & groupbit) buf[n] = reaxc->tmpbo[i][21]; + if (mask[i] & groupbit) buf[n] = reaxff->tmpbo[i][21]; else buf[n] = 0.0; n += nvalues; } @@ -618,7 +620,7 @@ void ComputeSpecAtom::pack_abo23(int n) int nlocal = atom->nlocal; for (int i = 0; i < nlocal; i++) { - if (mask[i] & groupbit) buf[n] = reaxc->tmpbo[i][22]; + if (mask[i] & groupbit) buf[n] = reaxff->tmpbo[i][22]; else buf[n] = 0.0; n += nvalues; } @@ -632,7 +634,7 @@ void ComputeSpecAtom::pack_abo24(int n) int nlocal = atom->nlocal; for (int i = 0; i < nlocal; i++) { - if (mask[i] & groupbit) buf[n] = reaxc->tmpbo[i][23]; + if (mask[i] & groupbit) buf[n] = reaxff->tmpbo[i][23]; else buf[n] = 0.0; n += nvalues; } diff --git a/src/REAXFF/compute_spec_atom.h b/src/REAXFF/compute_spec_atom.h index ce4ce5b1cc..61dd63e272 100644 --- a/src/REAXFF/compute_spec_atom.h +++ b/src/REAXFF/compute_spec_atom.h @@ -75,7 +75,7 @@ class ComputeSpecAtom : public Compute { void pack_abo23(int); void pack_abo24(int); - class PairReaxC *reaxc; + class PairReaxFF *reaxff; }; } diff --git a/src/REAXFF/fix_qeq_reax.cpp b/src/REAXFF/fix_qeq_reaxff.cpp similarity index 70% rename from src/REAXFF/fix_qeq_reax.cpp rename to src/REAXFF/fix_qeq_reaxff.cpp index e01c87a1e3..fd197a156a 100644 --- a/src/REAXFF/fix_qeq_reax.cpp +++ b/src/REAXFF/fix_qeq_reaxff.cpp @@ -19,7 +19,7 @@ Hybrid and sub-group capabilities: Ray Shan (Sandia) ------------------------------------------------------------------------- */ -#include "fix_qeq_reax.h" +#include "fix_qeq_reaxff.h" #include "atom.h" #include "citeme.h" @@ -32,25 +32,33 @@ #include "neigh_request.h" #include "neighbor.h" #include "pair.h" -#include "pair_reaxc.h" #include "respa.h" +#include "text_file_reader.h" +#include "tokenizer.h" #include "update.h" +#include "pair_reaxff.h" +#include "reaxff_api.h" + #include #include -#include "reaxc_defs.h" -#include "reaxc_types.h" - using namespace LAMMPS_NS; using namespace FixConst; +class parser_error : public std::exception { + std::string message; +public: + parser_error(const std::string &mesg) { message = mesg; } + const char *what() const noexcept { return message.c_str(); } +}; + #define EV_TO_KCAL_PER_MOL 14.4 #define SQR(x) ((x)*(x)) #define CUBE(x) ((x)*(x)*(x)) -static const char cite_fix_qeq_reax[] = - "fix qeq/reax command:\n\n" +static const char cite_fix_qeq_reaxff[] = + "fix qeq/reaxff command:\n\n" "@Article{Aktulga12,\n" " author = {H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama},\n" " title = {Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques},\n" @@ -62,13 +70,18 @@ static const char cite_fix_qeq_reax[] = /* ---------------------------------------------------------------------- */ -FixQEqReax::FixQEqReax(LAMMPS *lmp, int narg, char **arg) : - Fix(lmp, narg, arg), pertype_option(nullptr) +FixQEqReaxFF::FixQEqReaxFF(LAMMPS *lmp, int narg, char **arg) : + Fix(lmp, narg, arg), matvecs(0), pertype_option(nullptr) { - if (narg<8 || narg>11) error->all(FLERR,"Illegal fix qeq/reax command"); + scalar_flag = 1; + extscalar = 0; + imax = 200; + maxwarn = 1; + + if ((narg < 8) || (narg > 12)) error->all(FLERR,"Illegal fix qeq/reaxff command"); nevery = utils::inumeric(FLERR,arg[3],false,lmp); - if (nevery <= 0) error->all(FLERR,"Illegal fix qeq/reax command"); + if (nevery <= 0) error->all(FLERR,"Illegal fix qeq/reaxff command"); swa = utils::numeric(FLERR,arg[4],false,lmp); swb = utils::numeric(FLERR,arg[5],false,lmp); @@ -77,18 +90,19 @@ FixQEqReax::FixQEqReax(LAMMPS *lmp, int narg, char **arg) : // dual CG support only available for OPENMP variant // check for compatibility is in Fix::post_constructor() + dual_enabled = 0; - imax = 200; int iarg = 8; while (iarg < narg) { if (strcmp(arg[iarg],"dual") == 0) dual_enabled = 1; + else if (strcmp(arg[iarg],"nowarn") == 0) maxwarn = 0; else if (strcmp(arg[iarg],"maxiter") == 0) { if (iarg+1 > narg-1) - error->all(FLERR,"Illegal fix qeq/reax command"); + error->all(FLERR,"Illegal fix qeq/reaxff command"); imax = utils::numeric(FLERR,arg[iarg+1],false,lmp); iarg++; - } else error->all(FLERR,"Illegal fix qeq/reax command"); + } else error->all(FLERR,"Illegal fix qeq/reaxff command"); iarg++; } shld = nullptr; @@ -108,12 +122,14 @@ FixQEqReax::FixQEqReax(LAMMPS *lmp, int narg, char **arg) : b_prm = nullptr; // CG + p = nullptr; q = nullptr; r = nullptr; d = nullptr; // H matrix + H.firstnbr = nullptr; H.numnbrs = nullptr; H.jlist = nullptr; @@ -121,14 +137,14 @@ FixQEqReax::FixQEqReax(LAMMPS *lmp, int narg, char **arg) : // dual CG support // Update comm sizes for this fix + if (dual_enabled) comm_forward = comm_reverse = 2; else comm_forward = comm_reverse = 1; // perform initial allocation of atom-based arrays // register with Atom class - reaxc = nullptr; - reaxc = (PairReaxC *) force->pair_match("^reax/c",0); + reaxff = (PairReaxFF *) force->pair_match("^reax..",0); s_hist = t_hist = nullptr; atom->add_callback(Atom::GROW); @@ -136,7 +152,7 @@ FixQEqReax::FixQEqReax(LAMMPS *lmp, int narg, char **arg) : /* ---------------------------------------------------------------------- */ -FixQEqReax::~FixQEqReax() +FixQEqReaxFF::~FixQEqReaxFF() { if (copymode) return; @@ -163,9 +179,9 @@ FixQEqReax::~FixQEqReax() /* ---------------------------------------------------------------------- */ -void FixQEqReax::post_constructor() +void FixQEqReaxFF::post_constructor() { - if (lmp->citeme) lmp->citeme->add(cite_fix_qeq_reax); + if (lmp->citeme) lmp->citeme->add(cite_fix_qeq_reaxff); grow_arrays(atom->nmax); for (int i = 0; i < atom->nmax; i++) @@ -174,12 +190,12 @@ void FixQEqReax::post_constructor() pertype_parameters(pertype_option); if (dual_enabled) - error->all(FLERR,"Dual keyword only supported with fix qeq/reax/omp"); + error->all(FLERR,"Dual keyword only supported with fix qeq/reaxff/omp"); } /* ---------------------------------------------------------------------- */ -int FixQEqReax::setmask() +int FixQEqReaxFF::setmask() { int mask = 0; mask |= PRE_FORCE; @@ -190,60 +206,65 @@ int FixQEqReax::setmask() /* ---------------------------------------------------------------------- */ -void FixQEqReax::pertype_parameters(char *arg) +void FixQEqReaxFF::pertype_parameters(char *arg) { - if (strcmp(arg,"reax/c") == 0) { + // match either new keyword "reaxff" or old keyword "reax/c" + if (utils::strmatch(arg,"^reax..$")) { reaxflag = 1; - Pair *pair = force->pair_match("reax/c",0); - if (pair == nullptr) error->all(FLERR,"No pair reax/c for fix qeq/reax"); + Pair *pair = force->pair_match("^reax..",0); + if (!pair) error->all(FLERR,"No reaxff pair style for fix qeq/reaxff"); int tmp; chi = (double *) pair->extract("chi",tmp); eta = (double *) pair->extract("eta",tmp); gamma = (double *) pair->extract("gamma",tmp); if (chi == nullptr || eta == nullptr || gamma == nullptr) - error->all(FLERR, - "Fix qeq/reax could not extract params from pair reax/c"); + error->all(FLERR, "Fix qeq/reaxff could not extract params from pair reaxff"); return; } - int i,itype,ntypes,rv; - double v1,v2,v3; - FILE *pf; - reaxflag = 0; - ntypes = atom->ntypes; + const int ntypes = atom->ntypes; - memory->create(chi,ntypes+1,"qeq/reax:chi"); - memory->create(eta,ntypes+1,"qeq/reax:eta"); - memory->create(gamma,ntypes+1,"qeq/reax:gamma"); + memory->create(chi,ntypes+1,"qeq/reaxff:chi"); + memory->create(eta,ntypes+1,"qeq/reaxff:eta"); + memory->create(gamma,ntypes+1,"qeq/reaxff:gamma"); if (comm->me == 0) { - if ((pf = fopen(arg,"r")) == nullptr) - error->one(FLERR,"Fix qeq/reax parameter file could not be found"); + chi[0] = eta[0] = gamma[0] = 0.0; + try { + TextFileReader reader(arg,"qeq/reaxff parameter"); + reader.ignore_comments = false; + for (int i = 1; i <= ntypes; i++) { + const char *line = reader.next_line(); + if (!line) + throw parser_error("Invalid param file for fix qeq/reaxff"); + ValueTokenizer values(line); - for (i = 1; i <= ntypes && !feof(pf); i++) { - 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"); - chi[itype] = v1; - eta[itype] = v2; - gamma[itype] = v3; + if (values.count() != 4) + throw parser_error("Fix qeq/reaxff: Incorrect format of param file"); + + int itype = values.next_int(); + if ((itype < 1) || (itype > ntypes)) + throw parser_error("Fix qeq/reaxff: invalid atom type in param file"); + + chi[itype] = values.next_double(); + eta[itype] = values.next_double(); + gamma[itype] = values.next_double(); + } + } catch (std::exception &e) { + error->one(FLERR,e.what()); } - if (i <= ntypes) error->one(FLERR,"Invalid param file for fix qeq/reax"); - fclose(pf); } - MPI_Bcast(&chi[1],ntypes,MPI_DOUBLE,0,world); - MPI_Bcast(&eta[1],ntypes,MPI_DOUBLE,0,world); - MPI_Bcast(&gamma[1],ntypes,MPI_DOUBLE,0,world); + MPI_Bcast(chi,ntypes+1,MPI_DOUBLE,0,world); + MPI_Bcast(eta,ntypes+1,MPI_DOUBLE,0,world); + MPI_Bcast(gamma,ntypes+1,MPI_DOUBLE,0,world); } /* ---------------------------------------------------------------------- */ -void FixQEqReax::allocate_storage() +void FixQEqReaxFF::allocate_storage() { nmax = atom->nmax; @@ -268,26 +289,26 @@ void FixQEqReax::allocate_storage() /* ---------------------------------------------------------------------- */ -void FixQEqReax::deallocate_storage() +void FixQEqReaxFF::deallocate_storage() { memory->destroy(s); memory->destroy(t); - memory->destroy( Hdia_inv ); - memory->destroy( b_s ); - memory->destroy( b_t ); - memory->destroy( b_prc ); - memory->destroy( b_prm ); + memory->destroy(Hdia_inv); + memory->destroy(b_s); + memory->destroy(b_t); + memory->destroy(b_prc); + memory->destroy(b_prm); - memory->destroy( p ); - memory->destroy( q ); - memory->destroy( r ); - memory->destroy( d ); + memory->destroy(p); + memory->destroy(q); + memory->destroy(r); + memory->destroy(d); } /* ---------------------------------------------------------------------- */ -void FixQEqReax::reallocate_storage() +void FixQEqReaxFF::reallocate_storage() { deallocate_storage(); allocate_storage(); @@ -296,7 +317,7 @@ void FixQEqReax::reallocate_storage() /* ---------------------------------------------------------------------- */ -void FixQEqReax::allocate_matrix() +void FixQEqReaxFF::allocate_matrix() { int i,ii,n,m; @@ -304,15 +325,15 @@ void FixQEqReax::allocate_matrix() double safezone; if (reaxflag) { - mincap = reaxc->system->mincap; - safezone = reaxc->system->safezone; + mincap = reaxff->api->system->mincap; + safezone = reaxff->api->system->safezone; } else { mincap = REAX_MIN_CAP; safezone = REAX_SAFE_ZONE; } n = atom->nlocal; - n_cap = MAX( (int)(n * safezone), mincap); + n_cap = MAX((int)(n * safezone), mincap); // determine the total space for the H matrix @@ -321,7 +342,7 @@ void FixQEqReax::allocate_matrix() i = ilist[ii]; m += numneigh[i]; } - m_cap = MAX( (int)(m * safezone), mincap * REAX_MIN_NBRS); + m_cap = MAX((int)(m * safezone), mincap * REAX_MIN_NBRS); H.n = n_cap; H.m = m_cap; @@ -333,17 +354,17 @@ void FixQEqReax::allocate_matrix() /* ---------------------------------------------------------------------- */ -void FixQEqReax::deallocate_matrix() +void FixQEqReaxFF::deallocate_matrix() { - memory->destroy( H.firstnbr ); - memory->destroy( H.numnbrs ); - memory->destroy( H.jlist ); - memory->destroy( H.val ); + memory->destroy(H.firstnbr); + memory->destroy(H.numnbrs); + memory->destroy(H.jlist); + memory->destroy(H.val); } /* ---------------------------------------------------------------------- */ -void FixQEqReax::reallocate_matrix() +void FixQEqReaxFF::reallocate_matrix() { deallocate_matrix(); allocate_matrix(); @@ -351,13 +372,13 @@ void FixQEqReax::reallocate_matrix() /* ---------------------------------------------------------------------- */ -void FixQEqReax::init() +void FixQEqReaxFF::init() { if (!atom->q_flag) - error->all(FLERR,"Fix qeq/reax requires atom attribute q"); + error->all(FLERR,"Fix qeq/reaxff requires atom attribute q"); - ngroup = group->count(igroup); - if (ngroup == 0) error->all(FLERR,"Fix qeq/reax group has no atoms"); + if (group->count(igroup) == 0) + error->all(FLERR,"Fix qeq/reaxff group has no atoms"); // need a half neighbor list w/ Newton off and ghost neighbors // built whenever re-neighboring occurs @@ -377,14 +398,21 @@ void FixQEqReax::init() /* ---------------------------------------------------------------------- */ -void FixQEqReax::init_list(int /*id*/, NeighList *ptr) +double FixQEqReaxFF::compute_scalar() +{ + return matvecs/2.0; +} + +/* ---------------------------------------------------------------------- */ + +void FixQEqReaxFF::init_list(int /*id*/, NeighList *ptr) { list = ptr; } /* ---------------------------------------------------------------------- */ -void FixQEqReax::init_shielding() +void FixQEqReaxFF::init_shielding() { int i,j; int ntypes; @@ -395,27 +423,27 @@ void FixQEqReax::init_shielding() for (i = 1; i <= ntypes; ++i) for (j = 1; j <= ntypes; ++j) - shld[i][j] = pow( gamma[i] * gamma[j], -1.5); + shld[i][j] = pow(gamma[i] * gamma[j], -1.5); } /* ---------------------------------------------------------------------- */ -void FixQEqReax::init_taper() +void FixQEqReaxFF::init_taper() { double d7, swa2, swa3, swb2, swb3; if (fabs(swa) > 0.01 && comm->me == 0) - error->warning(FLERR,"Fix qeq/reax has non-zero lower Taper radius cutoff"); + error->warning(FLERR,"Fix qeq/reaxff has non-zero lower Taper radius cutoff"); if (swb < 0) - error->all(FLERR, "Fix qeq/reax has negative upper Taper radius cutoff"); + error->all(FLERR, "Fix qeq/reaxff has negative upper Taper radius cutoff"); else if (swb < 5 && comm->me == 0) - error->warning(FLERR,"Fix qeq/reax has very low Taper radius cutoff"); + error->warning(FLERR,"Fix qeq/reaxff has very low Taper radius cutoff"); - d7 = pow( swb - swa, 7); - swa2 = SQR( swa); - swa3 = CUBE( swa); - swb2 = SQR( swb); - swb3 = CUBE( swb); + d7 = pow(swb - swa, 7); + swa2 = SQR(swa); + swa3 = CUBE(swa); + swb2 = SQR(swb); + swb3 = CUBE(swb); Tap[7] = 20.0 / d7; Tap[6] = -70.0 * (swa + swb) / d7; @@ -430,14 +458,14 @@ void FixQEqReax::init_taper() /* ---------------------------------------------------------------------- */ -void FixQEqReax::setup_pre_force(int vflag) +void FixQEqReaxFF::setup_pre_force(int vflag) { - if (reaxc) { - nn = reaxc->list->inum; - NN = reaxc->list->inum + reaxc->list->gnum; - ilist = reaxc->list->ilist; - numneigh = reaxc->list->numneigh; - firstneigh = reaxc->list->firstneigh; + if (reaxff) { + nn = reaxff->list->inum; + NN = reaxff->list->inum + reaxff->list->gnum; + ilist = reaxff->list->ilist; + numneigh = reaxff->list->numneigh; + firstneigh = reaxff->list->firstneigh; } else { nn = list->inum; NN = list->inum + list->gnum; @@ -459,7 +487,7 @@ void FixQEqReax::setup_pre_force(int vflag) /* ---------------------------------------------------------------------- */ -void FixQEqReax::setup_pre_force_respa(int vflag, int ilevel) +void FixQEqReaxFF::setup_pre_force_respa(int vflag, int ilevel) { if (ilevel < nlevels_respa-1) return; setup_pre_force(vflag); @@ -467,21 +495,21 @@ void FixQEqReax::setup_pre_force_respa(int vflag, int ilevel) /* ---------------------------------------------------------------------- */ -void FixQEqReax::min_setup_pre_force(int vflag) +void FixQEqReaxFF::min_setup_pre_force(int vflag) { setup_pre_force(vflag); } /* ---------------------------------------------------------------------- */ -void FixQEqReax::init_storage() +void FixQEqReaxFF::init_storage() { int NN; int *ilist; - if (reaxc) { - NN = reaxc->list->inum + reaxc->list->gnum; - ilist = reaxc->list->ilist; + if (reaxff) { + NN = reaxff->list->inum + reaxff->list->gnum; + ilist = reaxff->list->ilist; } else { NN = list->inum + list->gnum; ilist = list->ilist; @@ -502,21 +530,18 @@ void FixQEqReax::init_storage() /* ---------------------------------------------------------------------- */ -void FixQEqReax::pre_force(int /*vflag*/) +void FixQEqReaxFF::pre_force(int /*vflag*/) { - double t_start, t_end; - if (update->ntimestep % nevery) return; - if (comm->me == 0) t_start = MPI_Wtime(); int n = atom->nlocal; - if (reaxc) { - nn = reaxc->list->inum; - NN = reaxc->list->inum + reaxc->list->gnum; - ilist = reaxc->list->ilist; - numneigh = reaxc->list->numneigh; - firstneigh = reaxc->list->firstneigh; + if (reaxff) { + nn = reaxff->list->inum; + NN = reaxff->list->inum + reaxff->list->gnum; + ilist = reaxff->list->ilist; + numneigh = reaxff->list->numneigh; + firstneigh = reaxff->list->firstneigh; } else { nn = list->inum; NN = list->inum + list->gnum; @@ -539,30 +564,25 @@ void FixQEqReax::pre_force(int /*vflag*/) matvecs = matvecs_s + matvecs_t; calculate_Q(); - - if (comm->me == 0) { - t_end = MPI_Wtime(); - qeq_time = t_end - t_start; - } } /* ---------------------------------------------------------------------- */ -void FixQEqReax::pre_force_respa(int vflag, int ilevel, int /*iloop*/) +void FixQEqReaxFF::pre_force_respa(int vflag, int ilevel, int /*iloop*/) { if (ilevel == nlevels_respa-1) pre_force(vflag); } /* ---------------------------------------------------------------------- */ -void FixQEqReax::min_pre_force(int vflag) +void FixQEqReaxFF::min_pre_force(int vflag) { pre_force(vflag); } /* ---------------------------------------------------------------------- */ -void FixQEqReax::init_matvec() +void FixQEqReaxFF::init_matvec() { /* fill-in H matrix */ compute_H(); @@ -574,12 +594,12 @@ void FixQEqReax::init_matvec() if (atom->mask[i] & groupbit) { /* init pre-conditioner for H and init solution vectors */ - Hdia_inv[i] = 1. / eta[ atom->type[i] ]; - b_s[i] = -chi[ atom->type[i] ]; + Hdia_inv[i] = 1. / eta[atom->type[i]]; + b_s[i] = -chi[atom->type[i]]; b_t[i] = -1.0; /* quadratic extrapolation for s & t from previous solutions */ - t[i] = t_hist[i][2] + 3 * ( t_hist[i][0] - t_hist[i][1]); + t[i] = t_hist[i][2] + 3 * (t_hist[i][0] - t_hist[i][1]); /* cubic extrapolation for s & t from previous solutions */ s[i] = 4*(s_hist[i][0]+s_hist[i][2])-(6*s_hist[i][1]+s_hist[i][3]); @@ -587,14 +607,14 @@ void FixQEqReax::init_matvec() } pack_flag = 2; - comm->forward_comm_fix(this); //Dist_vector( s ); + comm->forward_comm_fix(this); //Dist_vector(s); pack_flag = 3; - comm->forward_comm_fix(this); //Dist_vector( t ); + comm->forward_comm_fix(this); //Dist_vector(t); } /* ---------------------------------------------------------------------- */ -void FixQEqReax::compute_H() +void FixQEqReaxFF::compute_H() { int jnum; int i, j, ii, jj, flag; @@ -641,7 +661,7 @@ void FixQEqReax::compute_H() if (flag) { H.jlist[m_fill] = j; - H.val[m_fill] = calculate_H( sqrt(r_sqr), shld[type[i]][type[j]]); + H.val[m_fill] = calculate_H(sqrt(r_sqr), shld[type[i]][type[j]]); m_fill++; } } @@ -649,18 +669,14 @@ void FixQEqReax::compute_H() } } - if (m_fill >= H.m) { - char str[128]; - sprintf(str,"H matrix size has been exceeded: m_fill=%d H.m=%d\n", - m_fill, H.m); - error->warning(FLERR,str); - error->all(FLERR,"Fix qeq/reax has insufficient QEq matrix size"); - } + if (m_fill >= H.m) + error->all(FLERR,fmt::format("Fix qeq/reaxff H matrix size has been " + "exceeded: m_fill={} H.m={}\n", m_fill, H.m)); } /* ---------------------------------------------------------------------- */ -double FixQEqReax::calculate_H( double r, double gamma) +double FixQEqReaxFF::calculate_H(double r, double gamma) { double Taper, denom; @@ -680,7 +696,7 @@ double FixQEqReax::calculate_H( double r, double gamma) /* ---------------------------------------------------------------------- */ -int FixQEqReax::CG( double *b, double *x) +int FixQEqReaxFF::CG(double *b, double *x) { int i, j; double tmp, alpha, beta, b_norm; @@ -689,10 +705,10 @@ int FixQEqReax::CG( double *b, double *x) int jj; pack_flag = 1; - sparse_matvec( &H, x, q); - comm->reverse_comm_fix(this); //Coll_Vector( q ); + sparse_matvec(&H, x, q); + comm->reverse_comm_fix(this); //Coll_Vector(q); - vector_sum( r , 1., b, -1., q, nn); + vector_sum(r , 1., b, -1., q, nn); for (jj = 0; jj < nn; ++jj) { j = ilist[jj]; @@ -700,19 +716,19 @@ int FixQEqReax::CG( double *b, double *x) d[j] = r[j] * Hdia_inv[j]; //pre-condition } - b_norm = parallel_norm( b, nn); - sig_new = parallel_dot( r, d, nn); + b_norm = parallel_norm(b, nn); + sig_new = parallel_dot(r, d, nn); for (i = 1; i < imax && sqrt(sig_new) / b_norm > tolerance; ++i) { - comm->forward_comm_fix(this); //Dist_vector( d ); - sparse_matvec( &H, d, q ); - comm->reverse_comm_fix(this); //Coll_vector( q ); + comm->forward_comm_fix(this); //Dist_vector(d); + sparse_matvec(&H, d, q); + comm->reverse_comm_fix(this); //Coll_vector(q); - tmp = parallel_dot( d, q, nn); + tmp = parallel_dot(d, q, nn); alpha = sig_new / tmp; - vector_add( x, alpha, d, nn ); - vector_add( r, -alpha, q, nn ); + vector_add(x, alpha, d, nn); + vector_add(r, -alpha, q, nn); // pre-conditioning for (jj = 0; jj < nn; ++jj) { @@ -722,26 +738,23 @@ int FixQEqReax::CG( double *b, double *x) } sig_old = sig_new; - sig_new = parallel_dot( r, p, nn); + sig_new = parallel_dot(r, p, nn); beta = sig_new / sig_old; - vector_sum( d, 1., p, beta, d, nn ); - } - - if (i >= imax && comm->me == 0) { - char str[128]; - sprintf(str,"Fix qeq/reax CG convergence failed after %d iterations " - "at " BIGINT_FORMAT " step",i,update->ntimestep); - error->warning(FLERR,str); + vector_sum(d, 1., p, beta, d, nn); } + if ((i >= imax) && maxwarn && (comm->me == 0)) + error->warning(FLERR,fmt::format("Fix qeq/reaxff CG convergence failed " + "after {} iterations at step {}", + i,update->ntimestep)); return i; } /* ---------------------------------------------------------------------- */ -void FixQEqReax::sparse_matvec( sparse_matrix *A, double *x, double *b) +void FixQEqReaxFF::sparse_matvec(sparse_matrix *A, double *x, double *b) { int i, j, itr_j; int ii; @@ -749,7 +762,7 @@ void FixQEqReax::sparse_matvec( sparse_matrix *A, double *x, double *b) for (ii = 0; ii < nn; ++ii) { i = ilist[ii]; if (atom->mask[i] & groupbit) - b[i] = eta[ atom->type[i] ] * x[i]; + b[i] = eta[atom->type[i]] * x[i]; } for (ii = nn; ii < NN; ++ii) { @@ -773,7 +786,7 @@ void FixQEqReax::sparse_matvec( sparse_matrix *A, double *x, double *b) /* ---------------------------------------------------------------------- */ -void FixQEqReax::calculate_Q() +void FixQEqReaxFF::calculate_Q() { int i, k; double u, s_sum, t_sum; @@ -781,8 +794,8 @@ void FixQEqReax::calculate_Q() int ii; - s_sum = parallel_vector_acc( s, nn); - t_sum = parallel_vector_acc( t, nn); + s_sum = parallel_vector_acc(s, nn); + t_sum = parallel_vector_acc(t, nn); u = s_sum / t_sum; for (ii = 0; ii < nn; ++ii) { @@ -801,12 +814,12 @@ void FixQEqReax::calculate_Q() } pack_flag = 4; - comm->forward_comm_fix(this); //Dist_vector( atom->q ); + comm->forward_comm_fix(this); //Dist_vector(atom->q); } /* ---------------------------------------------------------------------- */ -int FixQEqReax::pack_forward_comm(int n, int *list, double *buf, +int FixQEqReaxFF::pack_forward_comm(int n, int *list, double *buf, int /*pbc_flag*/, int * /*pbc*/) { int m; @@ -823,7 +836,7 @@ int FixQEqReax::pack_forward_comm(int n, int *list, double *buf, m = 0; for (int i = 0; i < n; i++) { int j = 2 * list[i]; - buf[m++] = d[j ]; + buf[m++] = d[j]; buf[m++] = d[j+1]; } return m; @@ -833,7 +846,7 @@ int FixQEqReax::pack_forward_comm(int n, int *list, double *buf, /* ---------------------------------------------------------------------- */ -void FixQEqReax::unpack_forward_comm(int n, int first, double *buf) +void FixQEqReaxFF::unpack_forward_comm(int n, int first, double *buf) { int i, m; @@ -850,7 +863,7 @@ void FixQEqReax::unpack_forward_comm(int n, int first, double *buf) m = 0; for (i = first; i < last; i++) { int j = 2 * i; - d[j ] = buf[m++]; + d[j] = buf[m++]; d[j+1] = buf[m++]; } } @@ -858,7 +871,7 @@ void FixQEqReax::unpack_forward_comm(int n, int first, double *buf) /* ---------------------------------------------------------------------- */ -int FixQEqReax::pack_reverse_comm(int n, int first, double *buf) +int FixQEqReaxFF::pack_reverse_comm(int n, int first, double *buf) { int i, m; if (pack_flag == 5) { @@ -866,7 +879,7 @@ int FixQEqReax::pack_reverse_comm(int n, int first, double *buf) int last = first + n; for (i = first; i < last; i++) { int indxI = 2 * i; - buf[m++] = q[indxI ]; + buf[m++] = q[indxI]; buf[m++] = q[indxI+1]; } return m; @@ -878,13 +891,13 @@ int FixQEqReax::pack_reverse_comm(int n, int first, double *buf) /* ---------------------------------------------------------------------- */ -void FixQEqReax::unpack_reverse_comm(int n, int *list, double *buf) +void FixQEqReaxFF::unpack_reverse_comm(int n, int *list, double *buf) { if (pack_flag == 5) { int m = 0; for (int i = 0; i < n; i++) { int indxI = 2 * list[i]; - q[indxI ] += buf[m++]; + q[indxI] += buf[m++]; q[indxI+1] += buf[m++]; } } else { @@ -896,7 +909,7 @@ void FixQEqReax::unpack_reverse_comm(int n, int *list, double *buf) memory usage of local atom-based arrays ------------------------------------------------------------------------- */ -double FixQEqReax::memory_usage() +double FixQEqReaxFF::memory_usage() { double bytes; @@ -916,7 +929,7 @@ double FixQEqReax::memory_usage() allocate fictitious charge arrays ------------------------------------------------------------------------- */ -void FixQEqReax::grow_arrays(int nmax) +void FixQEqReaxFF::grow_arrays(int nmax) { memory->grow(s_hist,nmax,nprev,"qeq:s_hist"); memory->grow(t_hist,nmax,nprev,"qeq:t_hist"); @@ -926,7 +939,7 @@ void FixQEqReax::grow_arrays(int nmax) copy values within fictitious charge arrays ------------------------------------------------------------------------- */ -void FixQEqReax::copy_arrays(int i, int j, int /*delflag*/) +void FixQEqReaxFF::copy_arrays(int i, int j, int /*delflag*/) { for (int m = 0; m < nprev; m++) { s_hist[j][m] = s_hist[i][m]; @@ -938,7 +951,7 @@ void FixQEqReax::copy_arrays(int i, int j, int /*delflag*/) pack values in local atom-based array for exchange with another proc ------------------------------------------------------------------------- */ -int FixQEqReax::pack_exchange(int i, double *buf) +int FixQEqReaxFF::pack_exchange(int i, double *buf) { for (int m = 0; m < nprev; m++) buf[m] = s_hist[i][m]; for (int m = 0; m < nprev; m++) buf[nprev+m] = t_hist[i][m]; @@ -949,7 +962,7 @@ int FixQEqReax::pack_exchange(int i, double *buf) unpack values in local atom-based array from exchange with another proc ------------------------------------------------------------------------- */ -int FixQEqReax::unpack_exchange(int nlocal, double *buf) +int FixQEqReaxFF::unpack_exchange(int nlocal, double *buf) { for (int m = 0; m < nprev; m++) s_hist[nlocal][m] = buf[m]; for (int m = 0; m < nprev; m++) t_hist[nlocal][m] = buf[nprev+m]; @@ -958,7 +971,7 @@ int FixQEqReax::unpack_exchange(int nlocal, double *buf) /* ---------------------------------------------------------------------- */ -double FixQEqReax::parallel_norm( double *v, int n) +double FixQEqReaxFF::parallel_norm(double *v, int n) { int i; double my_sum, norm_sqr; @@ -970,17 +983,17 @@ double FixQEqReax::parallel_norm( double *v, int n) for (ii = 0; ii < n; ++ii) { i = ilist[ii]; if (atom->mask[i] & groupbit) - my_sum += SQR( v[i]); + my_sum += SQR(v[i]); } - MPI_Allreduce( &my_sum, &norm_sqr, 1, MPI_DOUBLE, MPI_SUM, world); + MPI_Allreduce(&my_sum, &norm_sqr, 1, MPI_DOUBLE, MPI_SUM, world); - return sqrt( norm_sqr); + return sqrt(norm_sqr); } /* ---------------------------------------------------------------------- */ -double FixQEqReax::parallel_dot( double *v1, double *v2, int n) +double FixQEqReaxFF::parallel_dot(double *v1, double *v2, int n) { int i; double my_dot, res; @@ -995,14 +1008,14 @@ double FixQEqReax::parallel_dot( double *v1, double *v2, int n) my_dot += v1[i] * v2[i]; } - MPI_Allreduce( &my_dot, &res, 1, MPI_DOUBLE, MPI_SUM, world); + MPI_Allreduce(&my_dot, &res, 1, MPI_DOUBLE, MPI_SUM, world); return res; } /* ---------------------------------------------------------------------- */ -double FixQEqReax::parallel_vector_acc( double *v, int n) +double FixQEqReaxFF::parallel_vector_acc(double *v, int n) { int i; double my_acc, res; @@ -1017,14 +1030,14 @@ double FixQEqReax::parallel_vector_acc( double *v, int n) my_acc += v[i]; } - MPI_Allreduce( &my_acc, &res, 1, MPI_DOUBLE, MPI_SUM, world); + MPI_Allreduce(&my_acc, &res, 1, MPI_DOUBLE, MPI_SUM, world); return res; } /* ---------------------------------------------------------------------- */ -void FixQEqReax::vector_sum( double* dest, double c, double* v, +void FixQEqReaxFF::vector_sum(double* dest, double c, double* v, double d, double* y, int k) { int kk; @@ -1038,7 +1051,7 @@ void FixQEqReax::vector_sum( double* dest, double c, double* v, /* ---------------------------------------------------------------------- */ -void FixQEqReax::vector_add( double* dest, double c, double* v, int k) +void FixQEqReaxFF::vector_add(double* dest, double c, double* v, int k) { int kk; diff --git a/src/REAXFF/fix_qeq_reax.h b/src/REAXFF/fix_qeq_reaxff.h similarity index 87% rename from src/REAXFF/fix_qeq_reax.h rename to src/REAXFF/fix_qeq_reaxff.h index f87c7c6294..b787bb9c7a 100644 --- a/src/REAXFF/fix_qeq_reax.h +++ b/src/REAXFF/fix_qeq_reaxff.h @@ -24,21 +24,22 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(qeq/reax,FixQEqReax); +FixStyle(qeq/reaxff,FixQEqReaxFF); +FixStyle(qeq/reax,FixQEqReaxFF); // clang-format on #else -#ifndef LMP_FIX_QEQ_REAX_H -#define LMP_FIX_QEQ_REAX_H +#ifndef LMP_FIX_QEQ_REAXFF_H +#define LMP_FIX_QEQ_REAXFF_H #include "fix.h" namespace LAMMPS_NS { -class FixQEqReax : public Fix { +class FixQEqReaxFF : public Fix { public: - FixQEqReax(class LAMMPS *, int, char **); - ~FixQEqReax(); + FixQEqReaxFF(class LAMMPS *, int, char **); + ~FixQEqReaxFF(); int setmask(); virtual void post_constructor(); virtual void init(); @@ -53,17 +54,17 @@ class FixQEqReax : public Fix { void min_setup_pre_force(int); void min_pre_force(int); - int matvecs; - double qeq_time; + virtual double compute_scalar(); protected: int nevery,reaxflag; + int matvecs; int nn, NN, m_fill; int n_cap, nmax, m_cap; int pack_flag; int nlevels_respa; class NeighList *list; - class PairReaxC *reaxc; + class PairReaxFF *reaxff; int *ilist, *jlist, *numneigh, **firstneigh; double swa, swb; // lower/upper Taper cutoff radius @@ -73,8 +74,6 @@ class FixQEqReax : public Fix { double *chi,*eta,*gamma; // qeq parameters double **shld; - bigint ngroup; - // fictitious charges double *s, *t; @@ -96,13 +95,7 @@ class FixQEqReax : public Fix { //CG storage double *p, *q, *r, *d; - int imax; - - //GMRES storage - //double *g,*y; - //double **v; - //double **h; - //double *hc, *hs; + int imax, maxwarn; char *pertype_option; // argument to determine how per-type info is obtained virtual void pertype_parameters(char*); @@ -122,7 +115,6 @@ class FixQEqReax : public Fix { virtual void calculate_Q(); virtual int CG(double*,double*); - //int GMRES(double*,double*); virtual void sparse_matvec(sparse_matrix*,double*,double*); virtual int pack_forward_comm(int, int *, double *, int, int *); @@ -135,9 +127,9 @@ class FixQEqReax : public Fix { virtual int pack_exchange(int, double *); virtual int unpack_exchange(int, double *); - virtual double parallel_norm( double*, int ); - virtual double parallel_dot( double*, double*, int ); - virtual double parallel_vector_acc( double*, int ); + virtual double parallel_norm(double*, int); + virtual double parallel_dot(double*, double*, int); + virtual double parallel_vector_acc(double*, int); virtual void vector_sum(double*,double,double*,double,double*,int); virtual void vector_add(double*, double, double*,int); diff --git a/src/REAXFF/fix_reaxc.cpp b/src/REAXFF/fix_reaxff.cpp similarity index 87% rename from src/REAXFF/fix_reaxc.cpp rename to src/REAXFF/fix_reaxff.cpp index 2b39ef5a0e..bd95dbcb38 100644 --- a/src/REAXFF/fix_reaxc.cpp +++ b/src/REAXFF/fix_reaxff.cpp @@ -22,7 +22,7 @@ Algorithmic Techniques", Parallel Computing, in press. ------------------------------------------------------------------------- */ -#include "fix_reaxc.h" +#include "fix_reaxff.h" #include "atom.h" #include "memory.h" @@ -35,7 +35,7 @@ using namespace FixConst; /* ---------------------------------------------------------------------- */ -FixReaxC::FixReaxC(LAMMPS *lmp,int narg, char **arg) : +FixReaxFF::FixReaxFF(LAMMPS *lmp,int narg, char **arg) : Fix(lmp, narg, arg) { // perform initial allocation of atom-based arrays @@ -57,7 +57,7 @@ FixReaxC::FixReaxC(LAMMPS *lmp,int narg, char **arg) : /* ---------------------------------------------------------------------- */ -FixReaxC::~FixReaxC() +FixReaxFF::~FixReaxFF() { // unregister this fix so atom class doesn't invoke it any more @@ -71,7 +71,7 @@ FixReaxC::~FixReaxC() /* ---------------------------------------------------------------------- */ -int FixReaxC::setmask() +int FixReaxFF::setmask() { int mask = 0; return mask; @@ -81,7 +81,7 @@ int FixReaxC::setmask() memory usage of local atom-based arrays ------------------------------------------------------------------------- */ -double FixReaxC::memory_usage() +double FixReaxFF::memory_usage() { int nmax = atom->nmax; double bytes = (double)nmax * 2 * sizeof(int); @@ -92,10 +92,10 @@ double FixReaxC::memory_usage() allocate local atom-based arrays ------------------------------------------------------------------------- */ -void FixReaxC::grow_arrays(int nmax) +void FixReaxFF::grow_arrays(int nmax) { - memory->grow(num_bonds,nmax,"reaxc:num_bonds"); - memory->grow(num_hbonds,nmax,"reaxc:num_hbonds"); + memory->grow(num_bonds,nmax,"reaxff:num_bonds"); + memory->grow(num_hbonds,nmax,"reaxff:num_hbonds"); for (int i = oldnmax; i < nmax; i++) { num_hbonds[i] = MIN_REAX_HBONDS; num_bonds[i] = MIN_REAX_BONDS; @@ -107,7 +107,7 @@ void FixReaxC::grow_arrays(int nmax) copy values within local atom-based arrays ------------------------------------------------------------------------- */ -void FixReaxC::copy_arrays(int i, int j, int /*delflag*/) +void FixReaxFF::copy_arrays(int i, int j, int /*delflag*/) { num_bonds[j] = num_bonds[i]; num_hbonds[j] = num_hbonds[i]; @@ -117,7 +117,7 @@ void FixReaxC::copy_arrays(int i, int j, int /*delflag*/) pack values in local atom-based arrays for exchange with another proc ------------------------------------------------------------------------- */ -int FixReaxC::pack_exchange(int i, double *buf) +int FixReaxFF::pack_exchange(int i, double *buf) { buf[0] = num_bonds[i]; buf[1] = num_hbonds[i]; @@ -128,7 +128,7 @@ int FixReaxC::pack_exchange(int i, double *buf) unpack values in local atom-based arrays from exchange with another proc ------------------------------------------------------------------------- */ -int FixReaxC::unpack_exchange(int nlocal, double *buf) +int FixReaxFF::unpack_exchange(int nlocal, double *buf) { num_bonds[nlocal] = static_cast (buf[0]); num_hbonds[nlocal] = static_cast (buf[1]); @@ -137,7 +137,7 @@ int FixReaxC::unpack_exchange(int nlocal, double *buf) /* ---------------------------------------------------------------------- */ -int FixReaxC::pack_forward_comm(int n, int *list, double *buf, +int FixReaxFF::pack_forward_comm(int n, int *list, double *buf, int /*pbc_flag*/, int * /*pbc*/) { int i,j,m; @@ -152,7 +152,7 @@ int FixReaxC::pack_forward_comm(int n, int *list, double *buf, /* ---------------------------------------------------------------------- */ -void FixReaxC::unpack_forward_comm(int n, int first, double *buf) +void FixReaxFF::unpack_forward_comm(int n, int first, double *buf) { int i,m,last; diff --git a/src/REAXFF/fix_reaxc.h b/src/REAXFF/fix_reaxff.h similarity index 89% rename from src/REAXFF/fix_reaxc.h rename to src/REAXFF/fix_reaxff.h index 6347f30c23..0b18f6d118 100644 --- a/src/REAXFF/fix_reaxc.h +++ b/src/REAXFF/fix_reaxff.h @@ -24,24 +24,24 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(REAXC,FixReaxC); +FixStyle(REAXFF,FixReaxFF); // clang-format on #else -#ifndef LMP_FIX_REAXC_H -#define LMP_FIX_REAXC_H +#ifndef LMP_FIX_REAXFF_H +#define LMP_FIX_REAXFF_H #include "fix.h" namespace LAMMPS_NS { -class FixReaxC : public Fix { - friend class PairReaxC; - friend class PairReaxCOMP; +class FixReaxFF : public Fix { + friend class PairReaxFF; + friend class PairReaxFFOMP; public: - FixReaxC(class LAMMPS *,int, char **); - ~FixReaxC(); + FixReaxFF(class LAMMPS *,int, char **); + ~FixReaxFF(); int setmask(); double memory_usage(); diff --git a/src/REAXFF/fix_reaxc_bonds.cpp b/src/REAXFF/fix_reaxff_bonds.cpp similarity index 76% rename from src/REAXFF/fix_reaxc_bonds.cpp rename to src/REAXFF/fix_reaxff_bonds.cpp index 5fb095578c..f13056c5b6 100644 --- a/src/REAXFF/fix_reaxc_bonds.cpp +++ b/src/REAXFF/fix_reaxff_bonds.cpp @@ -16,29 +16,30 @@ Contributing author: Ray Shan (Sandia, tnshan@sandia.gov) ------------------------------------------------------------------------- */ -#include "fix_reaxc_bonds.h" +#include "fix_reaxff_bonds.h" -#include #include "atom.h" -#include "update.h" -#include "pair_reaxc.h" -#include "neigh_list.h" +#include "error.h" #include "force.h" #include "memory.h" -#include "error.h" -#include "reaxc_list.h" -#include "reaxc_types.h" -#include "reaxc_defs.h" +#include "neigh_list.h" +#include "update.h" + +#include "pair_reaxff.h" +#include "reaxff_api.h" + +#include using namespace LAMMPS_NS; using namespace FixConst; +using namespace ReaxFF; /* ---------------------------------------------------------------------- */ -FixReaxCBonds::FixReaxCBonds(LAMMPS *lmp, int narg, char **arg) : +FixReaxFFBonds::FixReaxFFBonds(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg) { - if (narg != 5) error->all(FLERR,"Illegal fix reax/c/bonds command"); + if (narg != 5) error->all(FLERR,"Illegal fix reaxff/bonds command"); MPI_Comm_rank(world,&me); MPI_Comm_size(world,&nprocs); @@ -47,34 +48,31 @@ FixReaxCBonds::FixReaxCBonds(LAMMPS *lmp, int narg, char **arg) : nevery = utils::inumeric(FLERR,arg[3],false,lmp); - if (nevery <= 0 ) - error->all(FLERR,"Illegal fix reax/c/bonds command"); + if (nevery <= 0) + error->all(FLERR,"Illegal fix reaxff/bonds command"); if (me == 0) { char *suffix = strrchr(arg[4],'.'); if (suffix && strcmp(suffix,".gz") == 0) { #ifdef LAMMPS_GZIP - char gzip[128]; - snprintf(gzip,128,"gzip -6 > %s",arg[4]); + auto gzip = fmt::format("gzip -6 > {}",arg[4]); #ifdef _WIN32 - fp = _popen(gzip,"wb"); + fp = _popen(gzip.c_str(),"wb"); #else - fp = popen(gzip,"w"); + fp = popen(gzip.c_str(),"w"); #endif #else error->one(FLERR,"Cannot open gzipped file"); #endif } else fp = fopen(arg[4],"w"); - if (fp == nullptr) { - char str[128]; - snprintf(str,128,"Cannot open fix reax/c/bonds file %s",arg[4]); - error->one(FLERR,str); - } + if (!fp) + error->one(FLERR,fmt::format("Cannot open fix reaxff/bonds file {}: " + "{}",arg[4],utils::getsyserror())); } if (atom->tag_consecutive() == 0) - error->all(FLERR,"Atom IDs must be consecutive for fix reax/c bonds"); + error->all(FLERR,"Atom IDs must be consecutive for fix reaxff bonds"); abo = nullptr; neighid = nullptr; @@ -85,7 +83,7 @@ FixReaxCBonds::FixReaxCBonds(LAMMPS *lmp, int narg, char **arg) : /* ---------------------------------------------------------------------- */ -FixReaxCBonds::~FixReaxCBonds() +FixReaxFFBonds::~FixReaxFFBonds() { MPI_Comm_rank(world,&me); @@ -96,7 +94,7 @@ FixReaxCBonds::~FixReaxCBonds() /* ---------------------------------------------------------------------- */ -int FixReaxCBonds::setmask() +int FixReaxFFBonds::setmask() { int mask = 0; mask |= END_OF_STEP; @@ -105,32 +103,31 @@ int FixReaxCBonds::setmask() /* ---------------------------------------------------------------------- */ -void FixReaxCBonds::setup(int /*vflag*/) +void FixReaxFFBonds::setup(int /*vflag*/) { end_of_step(); } /* ---------------------------------------------------------------------- */ -void FixReaxCBonds::init() +void FixReaxFFBonds::init() { - reaxc = (PairReaxC *) force->pair_match("reax/c",0); - if (reaxc == nullptr) error->all(FLERR,"Cannot use fix reax/c/bonds without " - "pair_style reax/c, reax/c/kk, or reax/c/omp"); - + reaxff = (PairReaxFF *) force->pair_match("^reax..",0); + if (reaxff == nullptr) error->all(FLERR,"Cannot use fix reaxff/bonds without " + "pair_style reaxff, reaxff/kk, or reaxff/omp"); } /* ---------------------------------------------------------------------- */ -void FixReaxCBonds::end_of_step() +void FixReaxFFBonds::end_of_step() { - Output_ReaxC_Bonds(update->ntimestep,fp); + Output_ReaxFF_Bonds(); if (me == 0) fflush(fp); } /* ---------------------------------------------------------------------- */ -void FixReaxCBonds::Output_ReaxC_Bonds(bigint /*ntimestep*/, FILE * /*fp*/) +void FixReaxFFBonds::Output_ReaxFF_Bonds() { int i, j; @@ -154,16 +151,14 @@ void FixReaxCBonds::Output_ReaxC_Bonds(bigint /*ntimestep*/, FILE * /*fp*/) abo[i][j] = 0.0; } } - numbonds = 0; - - FindBond(lists, numbonds); + numbonds = FindBond(); // allocate a temporary buffer for the snapshot info MPI_Allreduce(&numbonds,&numbonds_max,1,MPI_INT,MPI_MAX,world); MPI_Allreduce(&nlocal,&nlocal_max,1,MPI_INT,MPI_MAX,world); nbuf = 1+(numbonds_max*2+10)*nlocal_max; - memory->create(buf,nbuf,"reax/c/bonds:buf"); + memory->create(buf,nbuf,"reaxff/bonds:buf"); for (i = 0; i < nbuf; i ++) buf[i] = 0.0; // Pass information to buffer @@ -178,26 +173,27 @@ void FixReaxCBonds::Output_ReaxC_Bonds(bigint /*ntimestep*/, FILE * /*fp*/) /* ---------------------------------------------------------------------- */ -void FixReaxCBonds::FindBond(struct _reax_list * /*lists*/, int &numbonds) +int FixReaxFFBonds::FindBond() { int *ilist, i, ii, inum; int j, pj, nj; tagint jtag; double bo_tmp,bo_cut; - inum = reaxc->list->inum; - ilist = reaxc->list->ilist; + inum = reaxff->list->inum; + ilist = reaxff->list->ilist; bond_data *bo_ij; - bo_cut = reaxc->control->bg_cut; + bo_cut = reaxff->api->control->bg_cut; tagint *tag = atom->tag; + int numbonds = 0; for (ii = 0; ii < inum; ii++) { i = ilist[ii]; nj = 0; - for (pj = Start_Index(i, reaxc->lists); pj < End_Index(i, reaxc->lists); ++pj) { - bo_ij = &( reaxc->lists->select.bond_list[pj] ); + for (pj = Start_Index(i, reaxff->api->lists); pj < End_Index(i, reaxff->api->lists); ++pj) { + bo_ij = &(reaxff->api->lists->select.bond_list[pj]); j = bo_ij->nbr; jtag = tag[j]; bo_tmp = bo_ij->bo_data.BO; @@ -211,11 +207,11 @@ void FixReaxCBonds::FindBond(struct _reax_list * /*lists*/, int &numbonds) numneigh[i] = nj; if (nj > numbonds) numbonds = nj; } - + return numbonds; } /* ---------------------------------------------------------------------- */ -void FixReaxCBonds::PassBuffer(double *buf, int &nbuf_local) +void FixReaxFFBonds::PassBuffer(double *buf, int &nbuf_local) { int i, j, k, numbonds; int nlocal = atom->nlocal; @@ -225,8 +221,8 @@ void FixReaxCBonds::PassBuffer(double *buf, int &nbuf_local) for (i = 0; i < nlocal; i++) { buf[j-1] = atom->tag[i]; buf[j+0] = atom->type[i]; - buf[j+1] = reaxc->workspace->total_bond_order[i]; - buf[j+2] = reaxc->workspace->nlp[i]; + buf[j+1] = reaxff->api->workspace->total_bond_order[i]; + buf[j+2] = reaxff->api->workspace->nlp[i]; buf[j+3] = atom->q[i]; buf[j+4] = numneigh[i]; numbonds = nint(buf[j+4]); @@ -236,7 +232,7 @@ void FixReaxCBonds::PassBuffer(double *buf, int &nbuf_local) } j += (5+numbonds); - if (atom->molecule == nullptr ) buf[j] = 0.0; + if (atom->molecule == nullptr) buf[j] = 0.0; else buf[j] = atom->molecule[i]; j ++; @@ -250,7 +246,7 @@ void FixReaxCBonds::PassBuffer(double *buf, int &nbuf_local) /* ---------------------------------------------------------------------- */ -void FixReaxCBonds::RecvBuffer(double *buf, int nbuf, int nbuf_local, +void FixReaxFFBonds::RecvBuffer(double *buf, int nbuf, int nbuf_local, int natoms, int maxnum) { int i, j, k, itype; @@ -260,7 +256,7 @@ void FixReaxCBonds::RecvBuffer(double *buf, int nbuf, int nbuf_local, bigint ntimestep = update->ntimestep; double sbotmp, nlptmp, avqtmp, abotmp; - double cutof3 = reaxc->control->bg_cut; + double cutof3 = reaxff->api->control->bg_cut; MPI_Request irequest, irequest2; if (me == 0) { @@ -322,7 +318,7 @@ void FixReaxCBonds::RecvBuffer(double *buf, int nbuf, int nbuf_local, /* ---------------------------------------------------------------------- */ -int FixReaxCBonds::nint(const double &r) +int FixReaxFFBonds::nint(const double &r) { int i = 0; if (r>0.0) i = static_cast(r+0.5); @@ -332,7 +328,7 @@ int FixReaxCBonds::nint(const double &r) /* ---------------------------------------------------------------------- */ -void FixReaxCBonds::destroy() +void FixReaxFFBonds::destroy() { memory->destroy(abo); memory->destroy(neighid); @@ -341,16 +337,16 @@ void FixReaxCBonds::destroy() /* ---------------------------------------------------------------------- */ -void FixReaxCBonds::allocate() +void FixReaxFFBonds::allocate() { - memory->create(abo,nmax,MAXREAXBOND,"reax/c/bonds:abo"); - memory->create(neighid,nmax,MAXREAXBOND,"reax/c/bonds:neighid"); - memory->create(numneigh,nmax,"reax/c/bonds:numneigh"); + memory->create(abo,nmax,MAXREAXBOND,"reaxff/bonds:abo"); + memory->create(neighid,nmax,MAXREAXBOND,"reaxff/bonds:neighid"); + memory->create(numneigh,nmax,"reaxff/bonds:numneigh"); } /* ---------------------------------------------------------------------- */ -double FixReaxCBonds::memory_usage() +double FixReaxFFBonds::memory_usage() { double bytes; diff --git a/src/REAXFF/fix_reaxc_bonds.h b/src/REAXFF/fix_reaxff_bonds.h similarity index 82% rename from src/REAXFF/fix_reaxc_bonds.h rename to src/REAXFF/fix_reaxff_bonds.h index fbca39fa95..ceb763b205 100644 --- a/src/REAXFF/fix_reaxc_bonds.h +++ b/src/REAXFF/fix_reaxff_bonds.h @@ -14,7 +14,8 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(reax/c/bonds,FixReaxCBonds); +FixStyle(reaxff/bonds,FixReaxFFBonds); +FixStyle(reax/c/bonds,FixReaxFFBonds); // clang-format on #else @@ -25,10 +26,10 @@ FixStyle(reax/c/bonds,FixReaxCBonds); namespace LAMMPS_NS { -class FixReaxCBonds : public Fix { +class FixReaxFFBonds : public Fix { public: - FixReaxCBonds(class LAMMPS *, int, char **); - virtual ~FixReaxCBonds(); + FixReaxFFBonds(class LAMMPS *, int, char **); + virtual ~FixReaxFFBonds(); int setmask(); virtual void init(); void setup(int); @@ -43,8 +44,8 @@ class FixReaxCBonds : public Fix { void allocate(); void destroy(); - virtual void Output_ReaxC_Bonds(bigint, FILE *); - void FindBond(struct _reax_list*, int &); + virtual void Output_ReaxFF_Bonds(); + int FindBond(); void PassBuffer(double *, int &); void RecvBuffer(double *, int, int, int, int); int nint(const double &); @@ -52,7 +53,7 @@ class FixReaxCBonds : public Fix { bigint nvalid, nextvalid(); struct _reax_list *lists; - class PairReaxC *reaxc; + class PairReaxFF *reaxff; class NeighList *list; }; } diff --git a/src/REAXFF/fix_reaxc_species.cpp b/src/REAXFF/fix_reaxff_species.cpp similarity index 85% rename from src/REAXFF/fix_reaxc_species.cpp rename to src/REAXFF/fix_reaxff_species.cpp index be464f9a97..53746b968b 100644 --- a/src/REAXFF/fix_reaxc_species.cpp +++ b/src/REAXFF/fix_reaxff_species.cpp @@ -17,7 +17,7 @@ Oleg Sergeev (VNIIA, sergeev@vniia.ru) ------------------------------------------------------------------------- */ -#include "fix_reaxc_species.h" +#include "fix_reaxff_species.h" #include "atom.h" #include "comm.h" @@ -29,22 +29,22 @@ #include "modify.h" #include "neigh_list.h" #include "neighbor.h" -#include "pair_reaxc.h" #include "update.h" -#include +#include "pair_reaxff.h" +#include "reaxff_defs.h" -#include "reaxc_defs.h" +#include using namespace LAMMPS_NS; using namespace FixConst; /* ---------------------------------------------------------------------- */ -FixReaxCSpecies::FixReaxCSpecies(LAMMPS *lmp, int narg, char **arg) : +FixReaxFFSpecies::FixReaxFFSpecies(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg) { - if (narg < 7) error->all(FLERR,"Illegal fix reax/c/species command"); + if (narg < 7) error->all(FLERR,"Illegal fix reaxff/species command"); force_reneighbor = 0; @@ -69,9 +69,9 @@ FixReaxCSpecies::FixReaxCSpecies(LAMMPS *lmp, int narg, char **arg) : comm_forward = 4; if (nevery <= 0 || nrepeat <= 0 || nfreq <= 0) - error->all(FLERR,"Illegal fix reax/c/species command"); + error->all(FLERR,"Illegal fix reaxff/species command"); if (nfreq % nevery || nrepeat*nevery > nfreq) - error->all(FLERR,"Illegal fix reax/c/species command"); + error->all(FLERR,"Illegal fix reaxff/species command"); // Neighbor lists must stay unchanged during averaging of bonds, // but may be updated when no averaging is performed. @@ -96,11 +96,11 @@ FixReaxCSpecies::FixReaxCSpecies(LAMMPS *lmp, int narg, char **arg) : } if (me == 0 && rene_flag) { - error->warning(FLERR,"Resetting reneighboring criteria for fix reax/c/species"); + error->warning(FLERR,"Resetting reneighboring criteria for fix reaxff/species"); } tmparg = nullptr; - memory->create(tmparg,4,4,"reax/c/species:tmparg"); + memory->create(tmparg,4,4,"reaxff/species:tmparg"); strcpy(tmparg[0],arg[3]); strcpy(tmparg[1],arg[4]); strcpy(tmparg[2],arg[5]); @@ -109,31 +109,28 @@ FixReaxCSpecies::FixReaxCSpecies(LAMMPS *lmp, int narg, char **arg) : char *suffix = strrchr(arg[6],'.'); if (suffix && strcmp(suffix,".gz") == 0) { #ifdef LAMMPS_GZIP - char gzip[128]; - sprintf(gzip,"gzip -6 > %s",arg[6]); + auto gzip = fmt::format("gzip -6 > {}",arg[6]); #ifdef _WIN32 - fp = _popen(gzip,"wb"); + fp = _popen(gzip.c_str(),"wb"); #else - fp = popen(gzip,"w"); + fp = popen(gzip.c_str(),"w"); #endif #else error->one(FLERR,"Cannot open gzipped file"); #endif } else fp = fopen(arg[6],"w"); - if (fp == nullptr) { - char str[128]; - snprintf(str,128,"Cannot open fix reax/c/species file %s",arg[6]); - error->one(FLERR,str); - } + if (!fp) + error->one(FLERR,fmt::format("Cannot open fix reaxff/species file {}: " + "{}",arg[6],utils::getsyserror())); } x0 = nullptr; clusterID = nullptr; int ntmp = 1; - memory->create(x0,ntmp,"reax/c/species:x0"); - memory->create(clusterID,ntmp,"reax/c/species:clusterID"); + memory->create(x0,ntmp,"reaxff/species:x0"); + memory->create(clusterID,ntmp,"reaxff/species:clusterID"); vector_atom = clusterID; BOCut = nullptr; @@ -152,7 +149,7 @@ FixReaxCSpecies::FixReaxCSpecies(LAMMPS *lmp, int narg, char **arg) : double bo_cut; bg_cut = 0.30; n = ntypes+1; - memory->create(BOCut,n,n,"reax/c/species:BOCut"); + memory->create(BOCut,n,n,"reaxff/species:BOCut"); for (i = 1; i < n; i ++) for (j = 1; j < n; j ++) BOCut[i][j] = bg_cut; @@ -171,16 +168,16 @@ FixReaxCSpecies::FixReaxCSpecies(LAMMPS *lmp, int narg, char **arg) : // set BO cutoff if (strcmp(arg[iarg],"cutoff") == 0) { - if (iarg+4 > narg) error->all(FLERR,"Illegal fix reax/c/species command"); + if (iarg+4 > narg) error->all(FLERR,"Illegal fix reaxff/species command"); itype = atoi(arg[iarg+1]); jtype = atoi(arg[iarg+2]); bo_cut = atof(arg[iarg+3]); if (itype > ntypes || jtype > ntypes) - error->all(FLERR,"Illegal fix reax/c/species command"); + error->all(FLERR,"Illegal fix reaxff/species command"); if (itype <= 0 || jtype <= 0) - error->all(FLERR,"Illegal fix reax/c/species command"); + error->all(FLERR,"Illegal fix reaxff/species command"); if (bo_cut > 1.0 || bo_cut < 0.0) - error->all(FLERR,"Illegal fix reax/c/species command"); + error->all(FLERR,"Illegal fix reaxff/species command"); BOCut[itype][jtype] = bo_cut; BOCut[jtype][itype] = bo_cut; @@ -188,7 +185,7 @@ FixReaxCSpecies::FixReaxCSpecies(LAMMPS *lmp, int narg, char **arg) : // modify element type names } else if (strcmp(arg[iarg],"element") == 0) { - if (iarg+ntypes+1 > narg) error->all(FLERR,"Illegal fix reax/c/species command"); + if (iarg+ntypes+1 > narg) error->all(FLERR,"Illegal fix reaxff/species command"); eletype = (char**) malloc(ntypes*sizeof(char*)); int len; @@ -202,11 +199,11 @@ FixReaxCSpecies::FixReaxCSpecies(LAMMPS *lmp, int narg, char **arg) : // position of molecules } else if (strcmp(arg[iarg],"position") == 0) { - if (iarg+3 > narg) error->all(FLERR,"Illegal fix reax/c/species command"); + if (iarg+3 > narg) error->all(FLERR,"Illegal fix reaxff/species command"); posflag = 1; posfreq = atoi(arg[iarg+1]); if (posfreq < nfreq || (posfreq%nfreq != 0)) - error->all(FLERR,"Illegal fix reax/c/species command"); + error->all(FLERR,"Illegal fix reaxff/species command"); filepos = new char[255]; strcpy(filepos,arg[iarg+2]); @@ -215,17 +212,17 @@ FixReaxCSpecies::FixReaxCSpecies(LAMMPS *lmp, int narg, char **arg) : } else { if (me == 0) { pos = fopen(filepos, "w"); - if (pos == nullptr) error->one(FLERR,"Cannot open fix reax/c/species position file"); + if (pos == nullptr) error->one(FLERR,"Cannot open fix reaxff/species position file"); } singlepos_opened = 1; multipos = 0; } iarg += 3; - } else error->all(FLERR,"Illegal fix reax/c/species command"); + } else error->all(FLERR,"Illegal fix reaxff/species command"); } if (!eleflag) { - memory->create(ele,ntypes+1,"reax/c/species:ele"); + memory->create(ele,ntypes+1,"reaxff/species:ele"); ele[0]='C'; if (ntypes > 1) ele[1]='H'; @@ -242,7 +239,7 @@ FixReaxCSpecies::FixReaxCSpecies(LAMMPS *lmp, int narg, char **arg) : /* ---------------------------------------------------------------------- */ -FixReaxCSpecies::~FixReaxCSpecies() +FixReaxFFSpecies::~FixReaxFFSpecies() { memory->destroy(ele); memory->destroy(BOCut); @@ -268,7 +265,7 @@ FixReaxCSpecies::~FixReaxCSpecies() /* ---------------------------------------------------------------------- */ -int FixReaxCSpecies::setmask() +int FixReaxFFSpecies::setmask() { int mask = 0; mask |= POST_INTEGRATE; @@ -277,27 +274,27 @@ int FixReaxCSpecies::setmask() /* ---------------------------------------------------------------------- */ -void FixReaxCSpecies::setup(int /*vflag*/) +void FixReaxFFSpecies::setup(int /*vflag*/) { ntotal = static_cast (atom->natoms); if (Name == nullptr) - memory->create(Name,ntypes,"reax/c/species:Name"); + memory->create(Name,ntypes,"reaxff/species:Name"); post_integrate(); } /* ---------------------------------------------------------------------- */ -void FixReaxCSpecies::init() +void FixReaxFFSpecies::init() { if (atom->tag_enable == 0) - error->all(FLERR,"Cannot use fix reax/c/species unless atoms have IDs"); + error->all(FLERR,"Cannot use fix reaxff/species unless atoms have IDs"); - reaxc = (PairReaxC *) force->pair_match("reax/c",0); - if (reaxc == nullptr) error->all(FLERR,"Cannot use fix reax/c/species without " - "pair_style reax/c, reax/c/kk, or reax/c/omp"); + reaxff = (PairReaxFF *) force->pair_match("^reax..",0); + if (reaxff == nullptr) error->all(FLERR,"Cannot use fix reaxff/species without " + "pair_style reaxff, reaxff/kk, or reaxff/omp"); - reaxc->fixspecies_flag = 1; + reaxff->fixspecies_flag = 1; // reset next output timestep if not yet set or timestep has been reset if (nvalid != update->ntimestep) @@ -306,9 +303,9 @@ void FixReaxCSpecies::init() // check if this fix has been called twice int count = 0; for (int i = 0; i < modify->nfix; i++) - if (strcmp(modify->fix[i]->style,"reax/c/species") == 0) count++; + if (strcmp(modify->fix[i]->style,"reaxff/species") == 0) count++; if (count > 1 && comm->me == 0) - error->warning(FLERR,"More than one fix reax/c/species"); + error->warning(FLERR,"More than one fix reaxff/species"); if (!setupflag) { // create a compute to store properties @@ -324,7 +321,7 @@ void FixReaxCSpecies::init() /* ---------------------------------------------------------------------- */ -void FixReaxCSpecies::create_compute() +void FixReaxFFSpecies::create_compute() { int narg; char **args; @@ -371,7 +368,7 @@ void FixReaxCSpecies::create_compute() /* ---------------------------------------------------------------------- */ -void FixReaxCSpecies::create_fix() +void FixReaxFFSpecies::create_fix() { int narg; char **args; @@ -423,22 +420,22 @@ void FixReaxCSpecies::create_fix() /* ---------------------------------------------------------------------- */ -void FixReaxCSpecies::init_list(int /*id*/, NeighList *ptr) +void FixReaxFFSpecies::init_list(int /*id*/, NeighList *ptr) { list = ptr; } /* ---------------------------------------------------------------------- */ -void FixReaxCSpecies::post_integrate() +void FixReaxFFSpecies::post_integrate() { - Output_ReaxC_Bonds(update->ntimestep,fp); + Output_ReaxFF_Bonds(update->ntimestep,fp); if (me == 0) fflush(fp); } /* ---------------------------------------------------------------------- */ -void FixReaxCSpecies::Output_ReaxC_Bonds(bigint ntimestep, FILE * /*fp*/) +void FixReaxFFSpecies::Output_ReaxFF_Bonds(bigint ntimestep, FILE * /*fp*/) { int Nmole, Nspec; @@ -454,8 +451,8 @@ void FixReaxCSpecies::Output_ReaxC_Bonds(bigint ntimestep, FILE * /*fp*/) nmax = atom->nmax; memory->destroy(x0); memory->destroy(clusterID); - memory->create(x0,nmax,"reax/c/species:x0"); - memory->create(clusterID,nmax,"reax/c/species:clusterID"); + memory->create(x0,nmax,"reaxff/species:x0"); + memory->create(clusterID,nmax,"reaxff/species:clusterID"); vector_atom = clusterID; } @@ -487,7 +484,7 @@ void FixReaxCSpecies::Output_ReaxC_Bonds(bigint ntimestep, FILE * /*fp*/) /* ---------------------------------------------------------------------- */ -AtomCoord FixReaxCSpecies::chAnchor(AtomCoord in1, AtomCoord in2) +AtomCoord FixReaxFFSpecies::chAnchor(AtomCoord in1, AtomCoord in2) { if (in1.x < in2.x) return in1; @@ -504,7 +501,7 @@ AtomCoord FixReaxCSpecies::chAnchor(AtomCoord in1, AtomCoord in2) /* ---------------------------------------------------------------------- */ -void FixReaxCSpecies::FindMolecule () +void FixReaxFFSpecies::FindMolecule () { int i,j,ii,jj,inum,itype,jtype,loop,looptot; int change,done,anychange; @@ -513,8 +510,8 @@ void FixReaxCSpecies::FindMolecule () double bo_tmp,bo_cut; double **spec_atom = f_SPECBOND->array_atom; - inum = reaxc->list->inum; - ilist = reaxc->list->ilist; + inum = reaxff->list->inum; + ilist = reaxff->list->ilist; for (ii = 0; ii < inum; ii++) { i = ilist[ii]; @@ -543,7 +540,7 @@ void FixReaxCSpecies::FindMolecule () itype = atom->type[i]; for (jj = 0; jj < MAXSPECBOND; jj++) { - j = reaxc->tmpid[i][jj]; + j = reaxff->tmpid[i][jj]; if ((j == 0) || (j < i)) continue; if (!(mask[j] & groupbit)) continue; @@ -578,7 +575,7 @@ void FixReaxCSpecies::FindMolecule () /* ---------------------------------------------------------------------- */ -void FixReaxCSpecies::SortMolecule(int &Nmole) +void FixReaxFFSpecies::SortMolecule(int &Nmole) { memory->destroy(molmap); molmap = nullptr; @@ -598,16 +595,16 @@ void FixReaxCSpecies::SortMolecule(int &Nmole) MPI_Allreduce(&flag,&flagall,1,MPI_INT,MPI_SUM,world); if (flagall && me == 0) error->warning(FLERR,"Atom with cluster ID = 0 included in " - "fix reax/c/species group"); + "fix reaxff/species group"); MPI_Allreduce(&lo,&idlo,1,MPI_INT,MPI_MIN,world); MPI_Allreduce(&hi,&idhi,1,MPI_INT,MPI_MAX,world); if (idlo == ntotal) if (me == 0) error->warning(FLERR,"Atom with cluster ID = maxmol " - "included in fix reax/c/species group"); + "included in fix reaxff/species group"); int nlen = idhi - idlo + 1; - memory->create(molmap,nlen,"reax/c/species:molmap"); + memory->create(molmap,nlen,"reaxff/species:molmap"); for (n = 0; n < nlen; n++) molmap[n] = 0; for (n = 0; n < nlocal; n++) { @@ -616,7 +613,7 @@ void FixReaxCSpecies::SortMolecule(int &Nmole) } int *molmapall; - memory->create(molmapall,nlen,"reax/c/species:molmapall"); + memory->create(molmapall,nlen,"reaxff/species:molmapall"); MPI_Allreduce(molmap,molmapall,nlen,MPI_INT,MPI_MAX,world); Nmole = 0; @@ -649,7 +646,7 @@ void FixReaxCSpecies::SortMolecule(int &Nmole) /* ---------------------------------------------------------------------- */ -void FixReaxCSpecies::FindSpecies(int Nmole, int &Nspec) +void FixReaxFFSpecies::FindSpecies(int Nmole, int &Nspec) { int k, l, m, n, itype, cid; int flag_identity, flag_mol, flag_spec; @@ -659,16 +656,16 @@ void FixReaxCSpecies::FindSpecies(int Nmole, int &Nspec) memory->destroy(MolName); MolName = nullptr; - memory->create(MolName,Nmole*(ntypes+1),"reax/c/species:MolName"); + memory->create(MolName,Nmole*(ntypes+1),"reaxff/species:MolName"); memory->destroy(NMol); NMol = nullptr; - memory->create(NMol,Nmole,"reax/c/species:NMol"); + memory->create(NMol,Nmole,"reaxff/species:NMol"); for (m = 0; m < Nmole; m ++) NMol[m] = 1; - memory->create(Nameall,ntypes,"reax/c/species:Nameall"); - memory->create(NMolall,Nmole,"reax/c/species:NMolall"); + memory->create(Nameall,ntypes,"reaxff/species:Nameall"); + memory->create(NMolall,Nmole,"reaxff/species:NMolall"); for (m = 1, Nspec = 0; m <= Nmole; m ++) { for (n = 0; n < ntypes; n ++) Name[n] = 0; @@ -708,16 +705,16 @@ void FixReaxCSpecies::FindSpecies(int Nmole, int &Nspec) memory->destroy(nd); nd = nullptr; - memory->create(nd,Nspec,"reax/c/species:nd"); + memory->create(nd,Nspec,"reaxff/species:nd"); memory->destroy(MolType); MolType = nullptr; - memory->create(MolType,Nspec*(ntypes+2),"reax/c/species:MolType"); + memory->create(MolType,Nspec*(ntypes+2),"reaxff/species:MolType"); } /* ---------------------------------------------------------------------- */ -int FixReaxCSpecies::CheckExistence(int id, int ntypes) +int FixReaxFFSpecies::CheckExistence(int id, int ntypes) { int i, j, molid, flag; @@ -738,7 +735,7 @@ int FixReaxCSpecies::CheckExistence(int id, int ntypes) /* ---------------------------------------------------------------------- */ -void FixReaxCSpecies::WriteFormulas(int Nmole, int Nspec) +void FixReaxFFSpecies::WriteFormulas(int Nmole, int Nspec) { int i, j, itemp; bigint ntimestep = update->ntimestep; @@ -774,7 +771,7 @@ void FixReaxCSpecies::WriteFormulas(int Nmole, int Nspec) /* ---------------------------------------------------------------------- */ -void FixReaxCSpecies::OpenPos() +void FixReaxFFSpecies::OpenPos() { char *filecurrent; bigint ntimestep = update->ntimestep; @@ -795,7 +792,7 @@ void FixReaxCSpecies::OpenPos() if (me == 0) { pos = fopen(filecurrent, "w"); - if (pos == nullptr) error->one(FLERR,"Cannot open fix reax/c/species position file"); + if (pos == nullptr) error->one(FLERR,"Cannot open fix reaxff/species position file"); } else pos = nullptr; multipos_opened = 1; @@ -804,7 +801,7 @@ void FixReaxCSpecies::OpenPos() /* ---------------------------------------------------------------------- */ -void FixReaxCSpecies::WritePos(int Nmole, int Nspec) +void FixReaxFFSpecies::WritePos(int Nmole, int Nspec) { int i, itype, cid; int count, count_tmp, m, n, k; @@ -834,7 +831,7 @@ void FixReaxCSpecies::WritePos(int Nmole, int Nspec) } Nameall = nullptr; - memory->create(Nameall,ntypes,"reax/c/species:Nameall"); + memory->create(Nameall,ntypes,"reaxff/species:Nameall"); for (m = 1; m <= Nmole; m ++) { @@ -919,7 +916,7 @@ void FixReaxCSpecies::WritePos(int Nmole, int Nspec) /* ---------------------------------------------------------------------- */ -double FixReaxCSpecies::compute_vector(int n) +double FixReaxFFSpecies::compute_vector(int n) { if (n == 0) return vector_nmole; @@ -931,7 +928,7 @@ double FixReaxCSpecies::compute_vector(int n) /* ---------------------------------------------------------------------- */ -int FixReaxCSpecies::nint(const double &r) +int FixReaxFFSpecies::nint(const double &r) { int i = 0; if (r>0.0) i = static_cast(r+0.5); @@ -941,7 +938,7 @@ int FixReaxCSpecies::nint(const double &r) /* ---------------------------------------------------------------------- */ -int FixReaxCSpecies::pack_forward_comm(int n, int *list, double *buf, +int FixReaxFFSpecies::pack_forward_comm(int n, int *list, double *buf, int /*pbc_flag*/, int * /*pbc*/) { int i,j,m; @@ -960,7 +957,7 @@ int FixReaxCSpecies::pack_forward_comm(int n, int *list, double *buf, /* ---------------------------------------------------------------------- */ -void FixReaxCSpecies::unpack_forward_comm(int n, int first, double *buf) +void FixReaxFFSpecies::unpack_forward_comm(int n, int first, double *buf) { int i,m,last; @@ -977,7 +974,7 @@ void FixReaxCSpecies::unpack_forward_comm(int n, int first, double *buf) /* ---------------------------------------------------------------------- */ -double FixReaxCSpecies::memory_usage() +double FixReaxFFSpecies::memory_usage() { double bytes; diff --git a/src/REAXFF/fix_reaxc_species.h b/src/REAXFF/fix_reaxff_species.h similarity index 87% rename from src/REAXFF/fix_reaxc_species.h rename to src/REAXFF/fix_reaxff_species.h index 225e0bcf24..1957c1f8b1 100644 --- a/src/REAXFF/fix_reaxc_species.h +++ b/src/REAXFF/fix_reaxff_species.h @@ -14,7 +14,8 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(reax/c/species,FixReaxCSpecies); +FixStyle(reaxff/species,FixReaxFFSpecies); +FixStyle(reax/c/species,FixReaxFFSpecies); // clang-format on #else @@ -31,10 +32,10 @@ typedef struct { double x, y, z; } AtomCoord; -class FixReaxCSpecies : public Fix { +class FixReaxFFSpecies : public Fix { public: - FixReaxCSpecies(class LAMMPS *, int, char **); - virtual ~FixReaxCSpecies(); + FixReaxFFSpecies(class LAMMPS *, int, char **); + virtual ~FixReaxFFSpecies(); int setmask(); virtual void init(); void init_list(int, class NeighList *); @@ -59,7 +60,7 @@ class FixReaxCSpecies : public Fix { int singlepos_opened, multipos_opened; char *ele, **eletype, *filepos; - void Output_ReaxC_Bonds(bigint, FILE *); + void Output_ReaxFF_Bonds(bigint, FILE *); void create_compute(); void create_fix(); AtomCoord chAnchor(AtomCoord, AtomCoord); @@ -80,7 +81,7 @@ class FixReaxCSpecies : public Fix { class NeighList *list; class FixAveAtom *f_SPECBOND; - class PairReaxC *reaxc; + class PairReaxFF *reaxff; }; } diff --git a/src/REAXFF/pair_reaxc.cpp b/src/REAXFF/pair_reaxc.cpp deleted file mode 100644 index 100606e9e3..0000000000 --- a/src/REAXFF/pair_reaxc.cpp +++ /dev/null @@ -1,882 +0,0 @@ -// clang-format off -/* ---------------------------------------------------------------------- - LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov - - Copyright (2003) Sandia Corporation. Under the terms of Contract - DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains - certain rights in this software. This software is distributed under - the GNU General Public License. - - See the README file in the top-level LAMMPS directory. -------------------------------------------------------------------------- */ - -/* ---------------------------------------------------------------------- - Contributing author: Hasan Metin Aktulga, Purdue University - (now at Lawrence Berkeley National Laboratory, hmaktulga@lbl.gov) - Per-atom energy/virial added by Ray Shan (Sandia) - Fix reax/c/bonds and fix reax/c/species for pair_style reax/c added by - Ray Shan (Sandia) - Hybrid and hybrid/overlay compatibility added by Ray Shan (Sandia) -------------------------------------------------------------------------- */ - -#include "pair_reaxc.h" - -#include "atom.h" -#include "citeme.h" -#include "comm.h" -#include "error.h" -#include "fix.h" -#include "fix_reaxc.h" -#include "force.h" -#include "memory.h" -#include "modify.h" -#include "neigh_list.h" -#include "neigh_request.h" -#include "neighbor.h" -#include "update.h" - -#include -#include -#include // for strcasecmp() - -#include "reaxc_defs.h" -#include "reaxc_types.h" -#include "reaxc_allocate.h" -#include "reaxc_control.h" -#include "reaxc_ffield.h" -#include "reaxc_forces.h" -#include "reaxc_init_md.h" -#include "reaxc_io_tools.h" -#include "reaxc_list.h" -#include "reaxc_lookup.h" -#include "reaxc_reset_tools.h" -#include "reaxc_vector.h" - -using namespace LAMMPS_NS; - -static const char cite_pair_reax_c[] = - "pair reax/c command:\n\n" - "@Article{Aktulga12,\n" - " author = {H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama},\n" - " title = {Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques},\n" - " journal = {Parallel Computing},\n" - " year = 2012,\n" - " volume = 38,\n" - " pages = {245--259}\n" - "}\n\n"; - -/* ---------------------------------------------------------------------- */ - -PairReaxC::PairReaxC(LAMMPS *lmp) : Pair(lmp) -{ - if (lmp->citeme) lmp->citeme->add(cite_pair_reax_c); - - single_enable = 0; - restartinfo = 0; - one_coeff = 1; - manybody_flag = 1; - centroidstressflag = CENTROID_NOTAVAIL; - ghostneigh = 1; - - fix_id = new char[24]; - snprintf(fix_id,24,"REAXC_%d",instance_me); - - system = (reax_system *) - memory->smalloc(sizeof(reax_system),"reax:system"); - memset(system,0,sizeof(reax_system)); - control = (control_params *) - memory->smalloc(sizeof(control_params),"reax:control"); - memset(control,0,sizeof(control_params)); - data = (simulation_data *) - memory->smalloc(sizeof(simulation_data),"reax:data"); - workspace = (storage *) - memory->smalloc(sizeof(storage),"reax:storage"); - lists = (reax_list *) - memory->smalloc(LIST_N * sizeof(reax_list),"reax:lists"); - memset(lists,0,LIST_N * sizeof(reax_list)); - out_control = (output_controls *) - memory->smalloc(sizeof(output_controls),"reax:out_control"); - memset(out_control,0,sizeof(output_controls)); - mpi_data = (mpi_datatypes *) - memory->smalloc(sizeof(mpi_datatypes),"reax:mpi"); - - control->me = system->my_rank = comm->me; - - system->my_coords[0] = 0; - system->my_coords[1] = 0; - system->my_coords[2] = 0; - system->num_nbrs = 0; - system->n = 0; // my atoms - system->N = 0; // mine + ghosts - system->bigN = 0; // all atoms in the system - system->local_cap = 0; - system->total_cap = 0; - system->gcell_cap = 0; - system->bndry_cuts.ghost_nonb = 0; - system->bndry_cuts.ghost_hbond = 0; - system->bndry_cuts.ghost_bond = 0; - system->bndry_cuts.ghost_cutoff = 0; - system->my_atoms = nullptr; - system->pair_ptr = this; - system->error_ptr = error; - control->error_ptr = error; - - system->omp_active = 0; - - fix_reax = nullptr; - tmpid = nullptr; - tmpbo = nullptr; - - nextra = 14; - pvector = new double[nextra]; - - setup_flag = 0; - fixspecies_flag = 0; - - nmax = 0; -} - -/* ---------------------------------------------------------------------- */ - -PairReaxC::~PairReaxC() -{ - if (copymode) return; - - if (fix_reax) modify->delete_fix(fix_id); - delete[] fix_id; - - if (setup_flag) { - Close_Output_Files( system, control, out_control, mpi_data ); - - // deallocate reax data-structures - - if (control->tabulate ) Deallocate_Lookup_Tables( system); - - if (control->hbond_cut > 0 ) Delete_List( lists+HBONDS ); - Delete_List( lists+BONDS ); - Delete_List( lists+THREE_BODIES ); - Delete_List( lists+FAR_NBRS ); - - DeAllocate_Workspace( control, workspace ); - DeAllocate_System( system ); - } - - memory->destroy( system ); - memory->destroy( control ); - memory->destroy( data ); - memory->destroy( workspace ); - memory->destroy( lists ); - memory->destroy( out_control ); - memory->destroy( mpi_data ); - - // deallocate interface storage - if (allocated) { - memory->destroy(setflag); - memory->destroy(cutsq); - memory->destroy(cutghost); - - delete [] chi; - delete [] eta; - delete [] gamma; - } - - memory->destroy(tmpid); - memory->destroy(tmpbo); - - delete [] pvector; - -} - -/* ---------------------------------------------------------------------- */ - -void PairReaxC::allocate( ) -{ - allocated = 1; - int n = atom->ntypes; - - memory->create(setflag,n+1,n+1,"pair:setflag"); - memory->create(cutsq,n+1,n+1,"pair:cutsq"); - memory->create(cutghost,n+1,n+1,"pair:cutghost"); - map = new int[n+1]; - - chi = new double[n+1]; - eta = new double[n+1]; - gamma = new double[n+1]; -} - -/* ---------------------------------------------------------------------- */ - -void PairReaxC::settings(int narg, char **arg) -{ - if (narg < 1) error->all(FLERR,"Illegal pair_style command"); - - // read name of control file or use default controls - - if (strcmp(arg[0],"NULL") == 0) { - strcpy( control->sim_name, "simulate" ); - control->ensemble = 0; - out_control->energy_update_freq = 0; - control->tabulate = 0; - - control->reneighbor = 1; - control->vlist_cut = control->nonb_cut; - control->bond_cut = 5.; - control->hbond_cut = 7.50; - control->thb_cut = 0.001; - control->thb_cutsq = 0.00001; - control->bg_cut = 0.3; - - // Initialize for when omp style included - control->nthreads = 1; - - out_control->write_steps = 0; - out_control->traj_method = 0; - strcpy( out_control->traj_title, "default_title" ); - out_control->atom_info = 0; - out_control->bond_info = 0; - out_control->angle_info = 0; - } else Read_Control_File(arg[0], control, out_control); - - // default values - - qeqflag = 1; - control->lgflag = 0; - control->enobondsflag = 1; - system->mincap = REAX_MIN_CAP; - system->minhbonds = REAX_MIN_HBONDS; - system->safezone = REAX_SAFE_ZONE; - system->saferzone = REAX_SAFER_ZONE; - - // process optional keywords - - int iarg = 1; - - while (iarg < narg) { - if (strcmp(arg[iarg],"checkqeq") == 0) { - if (iarg+2 > narg) error->all(FLERR,"Illegal pair_style reax/c command"); - if (strcmp(arg[iarg+1],"yes") == 0) qeqflag = 1; - else if (strcmp(arg[iarg+1],"no") == 0) qeqflag = 0; - else error->all(FLERR,"Illegal pair_style reax/c command"); - iarg += 2; - } else if (strcmp(arg[iarg],"enobonds") == 0) { - if (iarg+2 > narg) error->all(FLERR,"Illegal pair_style reax/c command"); - if (strcmp(arg[iarg+1],"yes") == 0) control->enobondsflag = 1; - else if (strcmp(arg[iarg+1],"no") == 0) control->enobondsflag = 0; - else error->all(FLERR,"Illegal pair_style reax/c command"); - iarg += 2; - } else if (strcmp(arg[iarg],"lgvdw") == 0) { - if (iarg+2 > narg) error->all(FLERR,"Illegal pair_style reax/c command"); - if (strcmp(arg[iarg+1],"yes") == 0) control->lgflag = 1; - else if (strcmp(arg[iarg+1],"no") == 0) control->lgflag = 0; - else error->all(FLERR,"Illegal pair_style reax/c command"); - iarg += 2; - } else if (strcmp(arg[iarg],"safezone") == 0) { - if (iarg+2 > narg) error->all(FLERR,"Illegal pair_style reax/c command"); - system->safezone = utils::numeric(FLERR,arg[iarg+1],false,lmp); - if (system->safezone < 0.0) - error->all(FLERR,"Illegal pair_style reax/c safezone command"); - system->saferzone = system->safezone*1.2 + 0.2; - iarg += 2; - } else if (strcmp(arg[iarg],"mincap") == 0) { - if (iarg+2 > narg) error->all(FLERR,"Illegal pair_style reax/c command"); - system->mincap = utils::inumeric(FLERR,arg[iarg+1],false,lmp); - if (system->mincap < 0) - error->all(FLERR,"Illegal pair_style reax/c mincap command"); - iarg += 2; - } else if (strcmp(arg[iarg],"minhbonds") == 0) { - if (iarg+2 > narg) error->all(FLERR,"Illegal pair_style reax/c command"); - system->minhbonds = utils::inumeric(FLERR,arg[iarg+1],false,lmp); - if (system->minhbonds < 0) - error->all(FLERR,"Illegal pair_style reax/c minhbonds command"); - iarg += 2; - } else error->all(FLERR,"Illegal pair_style reax/c command"); - } - - // LAMMPS is responsible for generating nbrs - - control->reneighbor = 1; -} - -/* ---------------------------------------------------------------------- */ - -void PairReaxC::coeff( int nargs, char **args ) -{ - if (!allocated) allocate(); - - if (nargs != 3 + atom->ntypes) - error->all(FLERR,"Incorrect args for pair coefficients"); - - // insure I,J args are * * - - if (strcmp(args[0],"*") != 0 || strcmp(args[1],"*") != 0) - error->all(FLERR,"Incorrect args for pair coefficients"); - - // read ffield file - - char *file = args[2]; - FILE *fp; - fp = utils::open_potential(file,lmp,nullptr); - if (fp != nullptr) - Read_Force_Field(fp, &(system->reax_param), control); - else { - char str[128]; - snprintf(str,128,"Cannot open ReaxFF potential file %s",file); - error->all(FLERR,str); - } - - // read args that map atom types to elements in potential file - // map[i] = which element the Ith atom type is, -1 if "NULL" - - int itmp = 0; - int nreax_types = system->reax_param.num_atom_types; - for (int i = 3; i < nargs; i++) { - if (strcmp(args[i],"NULL") == 0) { - map[i-2] = -1; - itmp ++; - continue; - } - } - - int n = atom->ntypes; - - // pair_coeff element map - for (int i = 3; i < nargs; i++) - for (int j = 0; j < nreax_types; j++) - if (strcasecmp(args[i],system->reax_param.sbp[j].name) == 0) { - map[i-2] = j; - itmp ++; - } - - // error check - if (itmp != n) - error->all(FLERR,"Non-existent ReaxFF type"); - - for (int i = 1; i <= n; i++) - for (int j = i; j <= n; j++) - setflag[i][j] = 0; - - // set setflag i,j for type pairs where both are mapped to elements - - int count = 0; - for (int i = 1; i <= n; i++) - for (int j = i; j <= n; j++) - if (map[i] >= 0 && map[j] >= 0) { - setflag[i][j] = 1; - count++; - } - - if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients"); - -} - -/* ---------------------------------------------------------------------- */ - -void PairReaxC::init_style( ) -{ - if (!atom->q_flag) - error->all(FLERR,"Pair style reax/c requires atom attribute q"); - - // firstwarn = 1; - - bool have_qeq = ((modify->find_fix_by_style("^qeq/reax") != -1) - || (modify->find_fix_by_style("^qeq/shielded") != -1)); - if (!have_qeq && qeqflag == 1) - error->all(FLERR,"Pair reax/c requires use of fix qeq/reax or qeq/shielded"); - - system->n = atom->nlocal; // my atoms - system->N = atom->nlocal + atom->nghost; // mine + ghosts - system->bigN = static_cast (atom->natoms); // all atoms in the system - system->wsize = comm->nprocs; - - system->big_box.V = 0; - system->big_box.box_norms[0] = 0; - system->big_box.box_norms[1] = 0; - system->big_box.box_norms[2] = 0; - - if (atom->tag_enable == 0) - error->all(FLERR,"Pair style reax/c requires atom IDs"); - if (force->newton_pair == 0) - error->all(FLERR,"Pair style reax/c requires newton pair on"); - if ((atom->map_tag_max > 99999999) && (comm->me == 0)) - error->warning(FLERR,"Some Atom-IDs are too large. Pair style reax/c " - "native output files may get misformatted or corrupted"); - - // because system->bigN is an int, we cannot have more atoms than MAXSMALLINT - - if (atom->natoms > MAXSMALLINT) - error->all(FLERR,"Too many atoms for pair style reax/c"); - - // need a half neighbor list w/ Newton off and ghost neighbors - // built whenever re-neighboring occurs - - int irequest = neighbor->request(this,instance_me); - neighbor->requests[irequest]->newton = 2; - neighbor->requests[irequest]->ghost = 1; - - cutmax = MAX3(control->nonb_cut, control->hbond_cut, control->bond_cut); - if ((cutmax < 2.0*control->bond_cut) && (comm->me == 0)) - error->warning(FLERR,"Total cutoff < 2*bond cutoff. May need to use an " - "increased neighbor list skin."); - - for (int i = 0; i < LIST_N; ++i) - if (lists[i].allocated != 1) - lists[i].allocated = 0; - - if (fix_reax == nullptr) { - char **fixarg = new char*[3]; - fixarg[0] = (char *) fix_id; - fixarg[1] = (char *) "all"; - fixarg[2] = (char *) "REAXC"; - modify->add_fix(3,fixarg); - delete [] fixarg; - fix_reax = (FixReaxC *) modify->fix[modify->nfix-1]; - } -} - -/* ---------------------------------------------------------------------- */ - -void PairReaxC::setup( ) -{ - int oldN; - int mincap = system->mincap; - double safezone = system->safezone; - - system->n = atom->nlocal; // my atoms - system->N = atom->nlocal + atom->nghost; // mine + ghosts - oldN = system->N; - system->bigN = static_cast (atom->natoms); // all atoms in the system - - if (setup_flag == 0) { - - setup_flag = 1; - - int *num_bonds = fix_reax->num_bonds; - int *num_hbonds = fix_reax->num_hbonds; - - control->vlist_cut = neighbor->cutneighmax; - - // determine the local and total capacity - - system->local_cap = MAX( (int)(system->n * safezone), mincap ); - system->total_cap = MAX( (int)(system->N * safezone), mincap ); - - // initialize my data structures - - PreAllocate_Space( system, control, workspace ); - write_reax_atoms(); - - int num_nbrs = estimate_reax_lists(); - if (num_nbrs < 0) - error->all(FLERR,"Too many neighbors for pair style reax/c"); - if (!Make_List(system->total_cap, num_nbrs, TYP_FAR_NEIGHBOR, - lists+FAR_NBRS)) - error->all(FLERR,"Pair reax/c problem in far neighbor list"); - (lists+FAR_NBRS)->error_ptr=error; - - write_reax_lists(); - Initialize( system, control, data, workspace, &lists, out_control, - mpi_data, world ); - for (int k = 0; k < system->N; ++k) { - num_bonds[k] = system->my_atoms[k].num_bonds; - num_hbonds[k] = system->my_atoms[k].num_hbonds; - } - - } else { - - // fill in reax datastructures - - write_reax_atoms(); - - // reset the bond list info for new atoms - - for (int k = oldN; k < system->N; ++k) - Set_End_Index( k, Start_Index( k, lists+BONDS ), lists+BONDS ); - - // check if I need to shrink/extend my data-structs - - ReAllocate( system, control, data, workspace, &lists ); - } - - bigint local_ngroup = list->inum; - MPI_Allreduce( &local_ngroup, &ngroup, 1, MPI_LMP_BIGINT, MPI_SUM, world ); -} - -/* ---------------------------------------------------------------------- */ - -double PairReaxC::init_one(int i, int j) -{ - if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set"); - - cutghost[i][j] = cutghost[j][i] = cutmax; - return cutmax; -} - -/* ---------------------------------------------------------------------- */ - -void PairReaxC::compute(int eflag, int vflag) -{ - double evdwl,ecoul; - double t_start, t_end; - - // communicate num_bonds once every reneighboring - // 2 num arrays stored by fix, grab ptr to them - - if (neighbor->ago == 0) comm->forward_comm_fix(fix_reax); - int *num_bonds = fix_reax->num_bonds; - int *num_hbonds = fix_reax->num_hbonds; - - evdwl = ecoul = 0.0; - ev_init(eflag,vflag); - - if (vflag_global) control->virial = 1; - else control->virial = 0; - - system->n = atom->nlocal; // my atoms - system->N = atom->nlocal + atom->nghost; // mine + ghosts - system->bigN = static_cast (atom->natoms); // all atoms in the system - - system->big_box.V = 0; - system->big_box.box_norms[0] = 0; - system->big_box.box_norms[1] = 0; - system->big_box.box_norms[2] = 0; - if (comm->me == 0 ) t_start = MPI_Wtime(); - - // setup data structures - - setup(); - - Reset( system, control, data, workspace, &lists ); - workspace->realloc.num_far = write_reax_lists(); - // timing for filling in the reax lists - if (comm->me == 0) { - t_end = MPI_Wtime(); - data->timing.nbrs = t_end - t_start; - } - - // forces - - Compute_Forces(system,control,data,workspace,&lists,out_control,mpi_data); - read_reax_forces(vflag); - - for (int k = 0; k < system->N; ++k) { - num_bonds[k] = system->my_atoms[k].num_bonds; - num_hbonds[k] = system->my_atoms[k].num_hbonds; - } - - // energies and pressure - - if (eflag_global) { - evdwl += data->my_en.e_bond; - evdwl += data->my_en.e_ov; - evdwl += data->my_en.e_un; - evdwl += data->my_en.e_lp; - evdwl += data->my_en.e_ang; - evdwl += data->my_en.e_pen; - evdwl += data->my_en.e_coa; - evdwl += data->my_en.e_hb; - evdwl += data->my_en.e_tor; - evdwl += data->my_en.e_con; - evdwl += data->my_en.e_vdW; - - ecoul += data->my_en.e_ele; - ecoul += data->my_en.e_pol; - - // eng_vdwl += evdwl; - // eng_coul += ecoul; - - // Store the different parts of the energy - // in a list for output by compute pair command - - pvector[0] = data->my_en.e_bond; - pvector[1] = data->my_en.e_ov + data->my_en.e_un; - pvector[2] = data->my_en.e_lp; - pvector[3] = 0.0; - pvector[4] = data->my_en.e_ang; - pvector[5] = data->my_en.e_pen; - pvector[6] = data->my_en.e_coa; - pvector[7] = data->my_en.e_hb; - pvector[8] = data->my_en.e_tor; - pvector[9] = data->my_en.e_con; - pvector[10] = data->my_en.e_vdW; - pvector[11] = data->my_en.e_ele; - pvector[12] = 0.0; - pvector[13] = data->my_en.e_pol; - } - - if (vflag_fdotr) virial_fdotr_compute(); - -// Set internal timestep counter to that of LAMMPS - - data->step = update->ntimestep; - - Output_Results( system, control, data, &lists, out_control, mpi_data ); - - // populate tmpid and tmpbo arrays for fix reax/c/species - int i, j; - - if (fixspecies_flag) { - if (system->N > nmax) { - memory->destroy(tmpid); - memory->destroy(tmpbo); - nmax = system->N; - memory->create(tmpid,nmax,MAXSPECBOND,"pair:tmpid"); - memory->create(tmpbo,nmax,MAXSPECBOND,"pair:tmpbo"); - } - - for (i = 0; i < system->N; i ++) - for (j = 0; j < MAXSPECBOND; j ++) { - tmpbo[i][j] = 0.0; - tmpid[i][j] = 0; - } - FindBond(); - } - -} - -/* ---------------------------------------------------------------------- */ - -void PairReaxC::write_reax_atoms() -{ - int *num_bonds = fix_reax->num_bonds; - int *num_hbonds = fix_reax->num_hbonds; - - if (system->N > system->total_cap) - error->all(FLERR,"Too many ghost atoms"); - - for (int i = 0; i < system->N; ++i) { - system->my_atoms[i].orig_id = atom->tag[i]; - system->my_atoms[i].type = map[atom->type[i]]; - system->my_atoms[i].x[0] = atom->x[i][0]; - system->my_atoms[i].x[1] = atom->x[i][1]; - system->my_atoms[i].x[2] = atom->x[i][2]; - system->my_atoms[i].q = atom->q[i]; - system->my_atoms[i].num_bonds = num_bonds[i]; - system->my_atoms[i].num_hbonds = num_hbonds[i]; - } -} - -/* ---------------------------------------------------------------------- */ - -void PairReaxC::get_distance( rvec xj, rvec xi, double *d_sqr, rvec *dvec ) -{ - (*dvec)[0] = xj[0] - xi[0]; - (*dvec)[1] = xj[1] - xi[1]; - (*dvec)[2] = xj[2] - xi[2]; - *d_sqr = SQR((*dvec)[0]) + SQR((*dvec)[1]) + SQR((*dvec)[2]); -} - -/* ---------------------------------------------------------------------- */ - -void PairReaxC::set_far_nbr( far_neighbor_data *fdest, - int j, double d, rvec dvec ) -{ - fdest->nbr = j; - fdest->d = d; - rvec_Copy( fdest->dvec, dvec ); - ivec_MakeZero( fdest->rel_box ); -} - -/* ---------------------------------------------------------------------- */ - -int PairReaxC::estimate_reax_lists() -{ - int itr_i, itr_j, i, j; - int num_nbrs, num_marked; - int *ilist, *jlist, *numneigh, **firstneigh, *marked; - double d_sqr; - rvec dvec; - double **x; - - int mincap = system->mincap; - double safezone = system->safezone; - - x = atom->x; - ilist = list->ilist; - numneigh = list->numneigh; - firstneigh = list->firstneigh; - - num_nbrs = 0; - num_marked = 0; - marked = (int*) calloc( system->N, sizeof(int) ); - - int numall = list->inum + list->gnum; - - for (itr_i = 0; itr_i < numall; ++itr_i) { - i = ilist[itr_i]; - marked[i] = 1; - ++num_marked; - jlist = firstneigh[i]; - - for (itr_j = 0; itr_j < numneigh[i]; ++itr_j) { - j = jlist[itr_j]; - j &= NEIGHMASK; - get_distance( x[j], x[i], &d_sqr, &dvec ); - - if (d_sqr <= SQR(control->nonb_cut)) - ++num_nbrs; - } - } - - free( marked ); - - return static_cast (MAX(num_nbrs*safezone, mincap*REAX_MIN_NBRS)); -} - -/* ---------------------------------------------------------------------- */ - -int PairReaxC::write_reax_lists() -{ - int itr_i, itr_j, i, j; - int num_nbrs; - int *ilist, *jlist, *numneigh, **firstneigh; - double d_sqr, cutoff_sqr; - rvec dvec; - double *dist, **x; - reax_list *far_nbrs; - far_neighbor_data *far_list; - - x = atom->x; - ilist = list->ilist; - numneigh = list->numneigh; - firstneigh = list->firstneigh; - - far_nbrs = lists + FAR_NBRS; - far_list = far_nbrs->select.far_nbr_list; - - num_nbrs = 0; - int inum = list->inum; - dist = (double*) calloc( system->N, sizeof(double) ); - - int numall = list->inum + list->gnum; - - for (itr_i = 0; itr_i < numall; ++itr_i) { - i = ilist[itr_i]; - jlist = firstneigh[i]; - Set_Start_Index( i, num_nbrs, far_nbrs ); - - if (i < inum) - cutoff_sqr = control->nonb_cut*control->nonb_cut; - else - cutoff_sqr = control->bond_cut*control->bond_cut; - - for (itr_j = 0; itr_j < numneigh[i]; ++itr_j) { - j = jlist[itr_j]; - j &= NEIGHMASK; - get_distance( x[j], x[i], &d_sqr, &dvec ); - - if (d_sqr <= (cutoff_sqr)) { - dist[j] = sqrt( d_sqr ); - set_far_nbr( &far_list[num_nbrs], j, dist[j], dvec ); - ++num_nbrs; - } - } - Set_End_Index( i, num_nbrs, far_nbrs ); - } - - free( dist ); - - return num_nbrs; -} - -/* ---------------------------------------------------------------------- */ - -void PairReaxC::read_reax_forces(int /*vflag*/) -{ - for (int i = 0; i < system->N; ++i) { - system->my_atoms[i].f[0] = workspace->f[i][0]; - system->my_atoms[i].f[1] = workspace->f[i][1]; - system->my_atoms[i].f[2] = workspace->f[i][2]; - - atom->f[i][0] += -workspace->f[i][0]; - atom->f[i][1] += -workspace->f[i][1]; - atom->f[i][2] += -workspace->f[i][2]; - } - -} - -/* ---------------------------------------------------------------------- */ - -void *PairReaxC::extract(const char *str, int &dim) -{ - dim = 1; - if (strcmp(str,"chi") == 0 && chi) { - for (int i = 1; i <= atom->ntypes; i++) - if (map[i] >= 0) chi[i] = system->reax_param.sbp[map[i]].chi; - else chi[i] = 0.0; - return (void *) chi; - } - if (strcmp(str,"eta") == 0 && eta) { - for (int i = 1; i <= atom->ntypes; i++) - if (map[i] >= 0) eta[i] = system->reax_param.sbp[map[i]].eta; - else eta[i] = 0.0; - return (void *) eta; - } - if (strcmp(str,"gamma") == 0 && gamma) { - for (int i = 1; i <= atom->ntypes; i++) - if (map[i] >= 0) gamma[i] = system->reax_param.sbp[map[i]].gamma; - else gamma[i] = 0.0; - return (void *) gamma; - } - return nullptr; -} - -/* ---------------------------------------------------------------------- */ - -double PairReaxC::memory_usage() -{ - double bytes = 0.0; - - // From pair_reax_c - bytes += (double)1.0 * system->N * sizeof(int); - bytes += (double)1.0 * system->N * sizeof(double); - - // From reaxc_allocate: BO - bytes += (double)1.0 * system->total_cap * sizeof(reax_atom); - bytes += (double)19.0 * system->total_cap * sizeof(double); - bytes += (double)3.0 * system->total_cap * sizeof(int); - - // From reaxc_lists - bytes += (double)2.0 * lists->n * sizeof(int); - bytes += (double)lists->num_intrs * sizeof(three_body_interaction_data); - bytes += (double)lists->num_intrs * sizeof(bond_data); - bytes += (double)lists->num_intrs * sizeof(dbond_data); - bytes += (double)lists->num_intrs * sizeof(dDelta_data); - bytes += (double)lists->num_intrs * sizeof(far_neighbor_data); - bytes += (double)lists->num_intrs * sizeof(hbond_data); - - if (fixspecies_flag) - bytes += (double)2 * nmax * MAXSPECBOND * sizeof(double); - - return bytes; -} - -/* ---------------------------------------------------------------------- */ - -void PairReaxC::FindBond() -{ - int i, j, pj, nj; - double bo_tmp, bo_cut; - - bond_data *bo_ij; - bo_cut = 0.10; - - for (i = 0; i < system->n; i++) { - nj = 0; - for (pj = Start_Index(i, lists); pj < End_Index(i, lists); ++pj) { - bo_ij = &( lists->select.bond_list[pj] ); - j = bo_ij->nbr; - if (j < i) continue; - - bo_tmp = bo_ij->bo_data.BO; - - if (bo_tmp >= bo_cut) { - tmpid[i][nj] = j; - tmpbo[i][nj] = bo_tmp; - nj ++; - if (nj > MAXSPECBOND) error->all(FLERR,"Increase MAXSPECBOND in reaxc_defs.h"); - } - } - } -} diff --git a/src/REAXFF/pair_reaxff.cpp b/src/REAXFF/pair_reaxff.cpp new file mode 100644 index 0000000000..0aea45b9cd --- /dev/null +++ b/src/REAXFF/pair_reaxff.cpp @@ -0,0 +1,795 @@ +// clang-format off +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing author: + Hasan Metin Aktulga, Michigan State University, hma@cse.msu.edu + + Per-atom energy/virial added by Ray Shan (Sandia) + Fix reaxff/bonds and fix reaxff/species for pair_style reaxff added by + Ray Shan (Sandia) + Hybrid and hybrid/overlay compatibility added by Ray Shan (Sandia) +------------------------------------------------------------------------- */ + +#include "pair_reaxff.h" + +#include "atom.h" +#include "citeme.h" +#include "comm.h" +#include "error.h" +#include "fix_reaxff.h" +#include "force.h" +#include "memory.h" +#include "modify.h" +#include "neigh_list.h" +#include "neigh_request.h" +#include "neighbor.h" +#include "update.h" + +#include +#include +#include // for strcasecmp() + +#include "reaxff_api.h" + +using namespace LAMMPS_NS; +using namespace ReaxFF; + +static const char cite_pair_reax_c[] = + "pair reaxff command:\n\n" + "@Article{Aktulga12,\n" + " author = {H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama},\n" + " title = {Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques},\n" + " journal = {Parallel Computing},\n" + " year = 2012,\n" + " volume = 38,\n" + " pages = {245--259}\n" + "}\n\n"; + +/* ---------------------------------------------------------------------- */ + +PairReaxFF::PairReaxFF(LAMMPS *lmp) : Pair(lmp) +{ + if (lmp->citeme) lmp->citeme->add(cite_pair_reax_c); + + single_enable = 0; + restartinfo = 0; + one_coeff = 1; + manybody_flag = 1; + centroidstressflag = CENTROID_NOTAVAIL; + ghostneigh = 1; + + fix_id = utils::strdup("REAXFF_" + std::to_string(instance_me)); + + api = new API; + + api->system = new reax_system; + memset(api->system,0,sizeof(reax_system)); + api->control = new control_params; + memset(api->control,0,sizeof(control_params)); + api->data = new simulation_data; + memset(api->data,0,sizeof(simulation_data)); + api->workspace = new storage; + memset(api->workspace,0,sizeof(storage)); + memory->create(api->lists, LIST_N,"reaxff:lists"); + memset(api->lists,0,LIST_N * sizeof(reax_list)); + + api->control->me = api->system->my_rank = comm->me; + + api->system->num_nbrs = 0; + api->system->n = 0; // my atoms + api->system->N = 0; // mine + ghosts + api->system->bigN = 0; // all atoms in the system + api->system->local_cap = 0; + api->system->total_cap = 0; + api->system->my_atoms = nullptr; + api->system->pair_ptr = this; + api->system->mem_ptr = memory; + api->system->error_ptr = error; + api->control->error_ptr = error; + api->control->lmp_ptr = lmp; + + api->system->omp_active = 0; + + fix_reaxff = nullptr; + tmpid = nullptr; + tmpbo = nullptr; + + nextra = 14; + pvector = new double[nextra]; + + setup_flag = 0; + fixspecies_flag = 0; + + nmax = 0; +} + +/* ---------------------------------------------------------------------- */ + +PairReaxFF::~PairReaxFF() +{ + if (copymode) return; + + if (fix_reaxff) modify->delete_fix(fix_id); + delete[] fix_id; + + if (setup_flag) { + + // deallocate reax data-structures + + if (api->control->tabulate) Deallocate_Lookup_Tables(api->system); + + if (api->control->hbond_cut > 0) Delete_List(api->lists+HBONDS); + Delete_List(api->lists+BONDS); + Delete_List(api->lists+THREE_BODIES); + Delete_List(api->lists+FAR_NBRS); + + DeAllocate_Workspace(api->control, api->workspace); + DeAllocate_System(api->system); + } + + delete api->system; + delete api->control; + delete api->data; + delete api->workspace; + memory->destroy(api->lists); + delete api; + + // deallocate interface storage + if (allocated) { + memory->destroy(setflag); + memory->destroy(cutsq); + memory->destroy(cutghost); + + delete [] chi; + delete [] eta; + delete [] gamma; + } + + memory->destroy(tmpid); + memory->destroy(tmpbo); + + delete [] pvector; + +} + +/* ---------------------------------------------------------------------- */ + +void PairReaxFF::allocate() +{ + allocated = 1; + int n = atom->ntypes; + + memory->create(setflag,n+1,n+1,"pair:setflag"); + memory->create(cutsq,n+1,n+1,"pair:cutsq"); + memory->create(cutghost,n+1,n+1,"pair:cutghost"); + map = new int[n+1]; + + chi = new double[n+1]; + eta = new double[n+1]; + gamma = new double[n+1]; +} + +/* ---------------------------------------------------------------------- */ + +void PairReaxFF::settings(int narg, char **arg) +{ + if (narg < 1) error->all(FLERR,"Illegal pair_style command"); + + if (comm->me == 0) { + // read name of control file or use default controls + + if (strcmp(arg[0],"NULL") == 0) { + api->control->tabulate = 0; + + api->control->bond_cut = 5.; + api->control->hbond_cut = 7.50; + api->control->thb_cut = 0.001; + api->control->thb_cutsq = 0.00001; + api->control->bg_cut = 0.3; + + api->control->nthreads = 1; + + } else Read_Control_File(arg[0], api->control); + } + MPI_Bcast(api->control,sizeof(control_params),MPI_CHAR,0,world); + + // must reset these to local values after broadcast + api->control->me = comm->me; + api->control->error_ptr = error; + api->control->lmp_ptr = lmp; + + // default values + + qeqflag = 1; + api->control->lgflag = 0; + api->control->enobondsflag = 1; + api->system->mincap = REAX_MIN_CAP; + api->system->minhbonds = REAX_MIN_HBONDS; + api->system->safezone = REAX_SAFE_ZONE; + api->system->saferzone = REAX_SAFER_ZONE; + + // process optional keywords + + int iarg = 1; + + while (iarg < narg) { + if (strcmp(arg[iarg],"checkqeq") == 0) { + if (iarg+2 > narg) error->all(FLERR,"Illegal pair_style reaxff command"); + if (strcmp(arg[iarg+1],"yes") == 0) qeqflag = 1; + else if (strcmp(arg[iarg+1],"no") == 0) qeqflag = 0; + else error->all(FLERR,"Illegal pair_style reaxff command"); + iarg += 2; + } else if (strcmp(arg[iarg],"enobonds") == 0) { + if (iarg+2 > narg) error->all(FLERR,"Illegal pair_style reaxff command"); + if (strcmp(arg[iarg+1],"yes") == 0) api->control->enobondsflag = 1; + else if (strcmp(arg[iarg+1],"no") == 0) api->control->enobondsflag = 0; + else error->all(FLERR,"Illegal pair_style reaxff command"); + iarg += 2; + } else if (strcmp(arg[iarg],"lgvdw") == 0) { + if (iarg+2 > narg) error->all(FLERR,"Illegal pair_style reaxff command"); + if (strcmp(arg[iarg+1],"yes") == 0) api->control->lgflag = 1; + else if (strcmp(arg[iarg+1],"no") == 0) api->control->lgflag = 0; + else error->all(FLERR,"Illegal pair_style reaxff command"); + iarg += 2; + } else if (strcmp(arg[iarg],"safezone") == 0) { + if (iarg+2 > narg) error->all(FLERR,"Illegal pair_style reaxff command"); + api->system->safezone = utils::numeric(FLERR,arg[iarg+1],false,lmp); + if (api->system->safezone < 0.0) + error->all(FLERR,"Illegal pair_style reaxff safezone command"); + api->system->saferzone = api->system->safezone*1.2 + 0.2; + iarg += 2; + } else if (strcmp(arg[iarg],"mincap") == 0) { + if (iarg+2 > narg) error->all(FLERR,"Illegal pair_style reaxff command"); + api->system->mincap = utils::inumeric(FLERR,arg[iarg+1],false,lmp); + if (api->system->mincap < 0) + error->all(FLERR,"Illegal pair_style reaxff mincap command"); + iarg += 2; + } else if (strcmp(arg[iarg],"minhbonds") == 0) { + if (iarg+2 > narg) error->all(FLERR,"Illegal pair_style reaxff command"); + api->system->minhbonds = utils::inumeric(FLERR,arg[iarg+1],false,lmp); + if (api->system->minhbonds < 0) + error->all(FLERR,"Illegal pair_style reaxff minhbonds command"); + iarg += 2; + } else error->all(FLERR,"Illegal pair_style reaxff command"); + } +} + +/* ---------------------------------------------------------------------- */ + +void PairReaxFF::coeff(int nargs, char **args) +{ + if (!allocated) allocate(); + + if (nargs != 3 + atom->ntypes) + error->all(FLERR,"Incorrect args for pair coefficients"); + + // insure I,J args are * * + + if (strcmp(args[0],"*") != 0 || strcmp(args[1],"*") != 0) + error->all(FLERR,"Incorrect args for pair coefficients"); + + // read ffield file + + Read_Force_Field(args[2], &(api->system->reax_param), api->control, world); + + // read args that map atom types to elements in potential file + // map[i] = which element the Ith atom type is, -1 if "NULL" + + int itmp = 0; + int nreax_types = api->system->reax_param.num_atom_types; + for (int i = 3; i < nargs; i++) { + if (strcmp(args[i],"NULL") == 0) { + map[i-2] = -1; + itmp ++; + continue; + } + } + + int n = atom->ntypes; + + // pair_coeff element map + for (int i = 3; i < nargs; i++) + for (int j = 0; j < nreax_types; j++) + if (strcasecmp(args[i],api->system->reax_param.sbp[j].name) == 0) { + map[i-2] = j; + itmp ++; + } + + // error check + if (itmp != n) + error->all(FLERR,"Non-existent ReaxFF type"); + + for (int i = 1; i <= n; i++) + for (int j = i; j <= n; j++) + setflag[i][j] = 0; + + // set setflag i,j for type pairs where both are mapped to elements + + int count = 0; + for (int i = 1; i <= n; i++) + for (int j = i; j <= n; j++) + if (map[i] >= 0 && map[j] >= 0) { + setflag[i][j] = 1; + count++; + } + + if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients"); + +} + +/* ---------------------------------------------------------------------- */ + +void PairReaxFF::init_style() +{ + if (!atom->q_flag) + error->all(FLERR,"Pair style reaxff requires atom attribute q"); + + bool have_qeq = ((modify->find_fix_by_style("^qeq/reax") != -1) + || (modify->find_fix_by_style("^qeq/shielded") != -1)); + if (!have_qeq && qeqflag == 1) + error->all(FLERR,"Pair reaxff requires use of fix qeq/reaxff or qeq/shielded"); + + api->system->n = atom->nlocal; // my atoms + api->system->N = atom->nlocal + atom->nghost; // mine + ghosts + api->system->bigN = static_cast (atom->natoms); // all atoms in the system + api->system->wsize = comm->nprocs; + + if (atom->tag_enable == 0) + error->all(FLERR,"Pair style reaxff requires atom IDs"); + if (force->newton_pair == 0) + error->all(FLERR,"Pair style reaxff requires newton pair on"); + + // because system->bigN is an int, we cannot have more atoms than MAXSMALLINT + + if (atom->natoms > MAXSMALLINT) + error->all(FLERR,"Too many atoms for pair style reaxff"); + + // need a half neighbor list w/ Newton off and ghost neighbors + // built whenever re-neighboring occurs + + int irequest = neighbor->request(this,instance_me); + neighbor->requests[irequest]->newton = 2; + neighbor->requests[irequest]->ghost = 1; + + cutmax = MAX3(api->control->nonb_cut, api->control->hbond_cut, api->control->bond_cut); + if ((cutmax < 2.0*api->control->bond_cut) && (comm->me == 0)) + error->warning(FLERR,"Total cutoff < 2*bond cutoff. May need to use an " + "increased neighbor list skin."); + + if (fix_reaxff == nullptr) { + modify->add_fix(fmt::format("{} all REAXFF",fix_id)); + fix_reaxff = (FixReaxFF *) modify->fix[modify->nfix-1]; + } +} + +/* ---------------------------------------------------------------------- */ + +void PairReaxFF::setup() +{ + int oldN; + int mincap = api->system->mincap; + double safezone = api->system->safezone; + + api->system->n = atom->nlocal; // my atoms + api->system->N = atom->nlocal + atom->nghost; // mine + ghosts + oldN = api->system->N; + api->system->bigN = static_cast (atom->natoms); // all atoms in the system + + if (setup_flag == 0) { + + setup_flag = 1; + + int *num_bonds = fix_reaxff->num_bonds; + int *num_hbonds = fix_reaxff->num_hbonds; + + // determine the local and total capacity + + api->system->local_cap = MAX((int)(api->system->n * safezone), mincap); + api->system->total_cap = MAX((int)(api->system->N * safezone), mincap); + + // initialize my data structures + + PreAllocate_Space(api->system, api->workspace); + write_reax_atoms(); + + api->system->wsize = comm->nprocs; + + int num_nbrs = estimate_reax_lists(); + if (num_nbrs < 0) + error->all(FLERR,"Too many neighbors for pair style reaxff"); + + Make_List(api->system->total_cap,num_nbrs,TYP_FAR_NEIGHBOR,api->lists+FAR_NBRS); + (api->lists+FAR_NBRS)->error_ptr=error; + + write_reax_lists(); + + Initialize(api->system,api->control,api->data,api->workspace,&api->lists,world); + for (int k = 0; k < api->system->N; ++k) { + num_bonds[k] = api->system->my_atoms[k].num_bonds; + num_hbonds[k] = api->system->my_atoms[k].num_hbonds; + } + + } else { + + // fill in reax datastructures + + write_reax_atoms(); + + // reset the bond list info for new atoms + + for (int k = oldN; k < api->system->N; ++k) + Set_End_Index(k, Start_Index(k, api->lists+BONDS), api->lists+BONDS); + + // check if I need to shrink/extend my data-structs + + ReAllocate(api->system, api->control, api->data, api->workspace, &api->lists); + } +} + +/* ---------------------------------------------------------------------- */ + +double PairReaxFF::init_one(int i, int j) +{ + if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set"); + + cutghost[i][j] = cutghost[j][i] = cutmax; + return cutmax; +} + +/* ---------------------------------------------------------------------- */ + +void PairReaxFF::compute(int eflag, int vflag) +{ + double evdwl,ecoul; + + // communicate num_bonds once every reneighboring + // 2 num arrays stored by fix, grab ptr to them + + if (neighbor->ago == 0) comm->forward_comm_fix(fix_reaxff); + int *num_bonds = fix_reaxff->num_bonds; + int *num_hbonds = fix_reaxff->num_hbonds; + + evdwl = ecoul = 0.0; + ev_init(eflag,vflag); + + api->system->n = atom->nlocal; // my atoms + api->system->N = atom->nlocal + atom->nghost; // mine + ghosts + api->system->bigN = static_cast (atom->natoms); // all atoms in the system + + // setup data structures + + setup(); + + Reset(api->system, api->control, api->data, api->workspace, &api->lists); + api->workspace->realloc.num_far = write_reax_lists(); + + // forces + + Compute_Forces(api->system,api->control,api->data,api->workspace,&api->lists); + read_reax_forces(vflag); + + for (int k = 0; k < api->system->N; ++k) { + num_bonds[k] = api->system->my_atoms[k].num_bonds; + num_hbonds[k] = api->system->my_atoms[k].num_hbonds; + } + + // energies and pressure + + if (eflag_global) { + evdwl += api->data->my_en.e_bond; + evdwl += api->data->my_en.e_ov; + evdwl += api->data->my_en.e_un; + evdwl += api->data->my_en.e_lp; + evdwl += api->data->my_en.e_ang; + evdwl += api->data->my_en.e_pen; + evdwl += api->data->my_en.e_coa; + evdwl += api->data->my_en.e_hb; + evdwl += api->data->my_en.e_tor; + evdwl += api->data->my_en.e_con; + evdwl += api->data->my_en.e_vdW; + + ecoul += api->data->my_en.e_ele; + ecoul += api->data->my_en.e_pol; + + // Store the different parts of the energy + // in a list for output by compute pair command + + pvector[0] = api->data->my_en.e_bond; + pvector[1] = api->data->my_en.e_ov + api->data->my_en.e_un; + pvector[2] = api->data->my_en.e_lp; + pvector[3] = 0.0; + pvector[4] = api->data->my_en.e_ang; + pvector[5] = api->data->my_en.e_pen; + pvector[6] = api->data->my_en.e_coa; + pvector[7] = api->data->my_en.e_hb; + pvector[8] = api->data->my_en.e_tor; + pvector[9] = api->data->my_en.e_con; + pvector[10] = api->data->my_en.e_vdW; + pvector[11] = api->data->my_en.e_ele; + pvector[12] = 0.0; + pvector[13] = api->data->my_en.e_pol; + } + + if (vflag_fdotr) virial_fdotr_compute(); + +// Set internal timestep counter to that of LAMMPS + + api->data->step = update->ntimestep; + + // populate tmpid and tmpbo arrays for fix reaxff/species + int i, j; + + if (fixspecies_flag) { + if (api->system->N > nmax) { + memory->destroy(tmpid); + memory->destroy(tmpbo); + nmax = api->system->N; + memory->create(tmpid,nmax,MAXSPECBOND,"pair:tmpid"); + memory->create(tmpbo,nmax,MAXSPECBOND,"pair:tmpbo"); + } + + for (i = 0; i < api->system->N; i ++) + for (j = 0; j < MAXSPECBOND; j ++) { + tmpbo[i][j] = 0.0; + tmpid[i][j] = 0; + } + FindBond(); + } + +} + +/* ---------------------------------------------------------------------- */ + +void PairReaxFF::write_reax_atoms() +{ + int *num_bonds = fix_reaxff->num_bonds; + int *num_hbonds = fix_reaxff->num_hbonds; + + if (api->system->N > api->system->total_cap) + error->all(FLERR,"Too many ghost atoms"); + + for (int i = 0; i < api->system->N; ++i) { + api->system->my_atoms[i].orig_id = atom->tag[i]; + api->system->my_atoms[i].type = map[atom->type[i]]; + api->system->my_atoms[i].x[0] = atom->x[i][0]; + api->system->my_atoms[i].x[1] = atom->x[i][1]; + api->system->my_atoms[i].x[2] = atom->x[i][2]; + api->system->my_atoms[i].q = atom->q[i]; + api->system->my_atoms[i].num_bonds = num_bonds[i]; + api->system->my_atoms[i].num_hbonds = num_hbonds[i]; + } +} + +/* ---------------------------------------------------------------------- */ + +void PairReaxFF::get_distance(rvec xj, rvec xi, double *d_sqr, rvec *dvec) +{ + (*dvec)[0] = xj[0] - xi[0]; + (*dvec)[1] = xj[1] - xi[1]; + (*dvec)[2] = xj[2] - xi[2]; + *d_sqr = SQR((*dvec)[0]) + SQR((*dvec)[1]) + SQR((*dvec)[2]); +} + +/* ---------------------------------------------------------------------- */ + +void PairReaxFF::set_far_nbr(far_neighbor_data *fdest, + int j, double d, rvec dvec) +{ + fdest->nbr = j; + fdest->d = d; + rvec_Copy(fdest->dvec, dvec); + ivec_MakeZero(fdest->rel_box); +} + +/* ---------------------------------------------------------------------- */ + +int PairReaxFF::estimate_reax_lists() +{ + int itr_i, itr_j, i, j; + int num_nbrs, num_marked; + int *ilist, *jlist, *numneigh, **firstneigh, *marked; + double d_sqr; + rvec dvec; + double **x; + + int mincap = api->system->mincap; + double safezone = api->system->safezone; + + x = atom->x; + ilist = list->ilist; + numneigh = list->numneigh; + firstneigh = list->firstneigh; + + num_nbrs = 0; + num_marked = 0; + marked = (int*) calloc(api->system->N, sizeof(int)); + + int numall = list->inum + list->gnum; + + for (itr_i = 0; itr_i < numall; ++itr_i) { + i = ilist[itr_i]; + marked[i] = 1; + ++num_marked; + jlist = firstneigh[i]; + + for (itr_j = 0; itr_j < numneigh[i]; ++itr_j) { + j = jlist[itr_j]; + j &= NEIGHMASK; + get_distance(x[j], x[i], &d_sqr, &dvec); + + if (d_sqr <= SQR(api->control->nonb_cut)) + ++num_nbrs; + } + } + + free(marked); + + return static_cast (MAX(num_nbrs*safezone, mincap*REAX_MIN_NBRS)); +} + +/* ---------------------------------------------------------------------- */ + +int PairReaxFF::write_reax_lists() +{ + int itr_i, itr_j, i, j; + int num_nbrs; + int *ilist, *jlist, *numneigh, **firstneigh; + double d_sqr, cutoff_sqr; + rvec dvec; + double *dist, **x; + reax_list *far_nbrs; + far_neighbor_data *far_list; + + x = atom->x; + ilist = list->ilist; + numneigh = list->numneigh; + firstneigh = list->firstneigh; + + far_nbrs = api->lists + FAR_NBRS; + far_list = far_nbrs->select.far_nbr_list; + + num_nbrs = 0; + int inum = list->inum; + dist = (double*) calloc(api->system->N, sizeof(double)); + + int numall = list->inum + list->gnum; + + for (itr_i = 0; itr_i < numall; ++itr_i) { + i = ilist[itr_i]; + jlist = firstneigh[i]; + Set_Start_Index(i, num_nbrs, far_nbrs); + + if (i < inum) + cutoff_sqr = SQR(api->control->nonb_cut); + else + cutoff_sqr = SQR(api->control->bond_cut); + + for (itr_j = 0; itr_j < numneigh[i]; ++itr_j) { + j = jlist[itr_j]; + j &= NEIGHMASK; + get_distance(x[j], x[i], &d_sqr, &dvec); + + if (d_sqr <= (cutoff_sqr)) { + dist[j] = sqrt(d_sqr); + set_far_nbr(&far_list[num_nbrs], j, dist[j], dvec); + ++num_nbrs; + } + } + Set_End_Index(i, num_nbrs, far_nbrs); + } + + free(dist); + + return num_nbrs; +} + +/* ---------------------------------------------------------------------- */ + +void PairReaxFF::read_reax_forces(int /*vflag*/) +{ + for (int i = 0; i < api->system->N; ++i) { + api->system->my_atoms[i].f[0] = api->workspace->f[i][0]; + api->system->my_atoms[i].f[1] = api->workspace->f[i][1]; + api->system->my_atoms[i].f[2] = api->workspace->f[i][2]; + + atom->f[i][0] += -api->workspace->f[i][0]; + atom->f[i][1] += -api->workspace->f[i][1]; + atom->f[i][2] += -api->workspace->f[i][2]; + } + +} + +/* ---------------------------------------------------------------------- */ + +void *PairReaxFF::extract(const char *str, int &dim) +{ + dim = 1; + if (strcmp(str,"chi") == 0 && chi) { + for (int i = 1; i <= atom->ntypes; i++) + if (map[i] >= 0) chi[i] = api->system->reax_param.sbp[map[i]].chi; + else chi[i] = 0.0; + return (void *) chi; + } + if (strcmp(str,"eta") == 0 && eta) { + for (int i = 1; i <= atom->ntypes; i++) + if (map[i] >= 0) eta[i] = api->system->reax_param.sbp[map[i]].eta; + else eta[i] = 0.0; + return (void *) eta; + } + if (strcmp(str,"gamma") == 0 && gamma) { + for (int i = 1; i <= atom->ntypes; i++) + if (map[i] >= 0) gamma[i] = api->system->reax_param.sbp[map[i]].gamma; + else gamma[i] = 0.0; + return (void *) gamma; + } + return nullptr; +} + +/* ---------------------------------------------------------------------- */ + +double PairReaxFF::memory_usage() +{ + double bytes = 0.0; + + // From pair_reax_c + bytes += (double)1.0 * api->system->N * sizeof(int); + bytes += (double)1.0 * api->system->N * sizeof(double); + + // From reaxff_allocate: BO + bytes += (double)1.0 * api->system->total_cap * sizeof(reax_atom); + bytes += (double)19.0 * api->system->total_cap * sizeof(double); + bytes += (double)3.0 * api->system->total_cap * sizeof(int); + + // From reaxff_lists + bytes += (double)2.0 * api->lists->n * sizeof(int); + bytes += (double)api->lists->num_intrs * sizeof(three_body_interaction_data); + bytes += (double)api->lists->num_intrs * sizeof(bond_data); + bytes += (double)api->lists->num_intrs * sizeof(far_neighbor_data); + bytes += (double)api->lists->num_intrs * sizeof(hbond_data); + + if (fixspecies_flag) + bytes += (double)2 * nmax * MAXSPECBOND * sizeof(double); + + return bytes; +} + +/* ---------------------------------------------------------------------- */ + +void PairReaxFF::FindBond() +{ + int i, j, pj, nj; + double bo_tmp, bo_cut; + + bond_data *bo_ij; + bo_cut = 0.10; + + for (i = 0; i < api->system->n; i++) { + nj = 0; + for (pj = Start_Index(i, api->lists); pj < End_Index(i, api->lists); ++pj) { + bo_ij = &(api->lists->select.bond_list[pj]); + j = bo_ij->nbr; + if (j < i) continue; + + bo_tmp = bo_ij->bo_data.BO; + + if (bo_tmp >= bo_cut) { + tmpid[i][nj] = j; + tmpbo[i][nj] = bo_tmp; + nj ++; + if (nj > MAXSPECBOND) error->all(FLERR,"Increase MAXSPECBOND in reaxff_defs.h"); + } + } + } +} diff --git a/src/REAXFF/pair_reaxc.h b/src/REAXFF/pair_reaxff.h similarity index 79% rename from src/REAXFF/pair_reaxc.h rename to src/REAXFF/pair_reaxff.h index c8293ef417..f9f3b636c3 100644 --- a/src/REAXFF/pair_reaxc.h +++ b/src/REAXFF/pair_reaxff.h @@ -24,22 +24,27 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(reax/c,PairReaxC); +PairStyle(reaxff,PairReaxFF); +PairStyle(reax/c,PairReaxFF); // clang-format on #else -#ifndef LMP_PAIR_REAXC_H -#define LMP_PAIR_REAXC_H +#ifndef LMP_PAIR_REAXFF_H +#define LMP_PAIR_REAXFF_H #include "pair.h" -#include "reaxc_types.h" + +namespace ReaxFF { + struct API; + struct far_neighbor_data; +} namespace LAMMPS_NS { -class PairReaxC : public Pair { +class PairReaxFF : public Pair { public: - PairReaxC(class LAMMPS *); - ~PairReaxC(); + PairReaxFF(class LAMMPS *); + ~PairReaxFF(); void compute(int, int); void settings(int, char **); void coeff(int, char **); @@ -50,20 +55,13 @@ class PairReaxC : public Pair { int **tmpid; double **tmpbo,**tmpr; - control_params *control; - reax_system *system; - output_controls *out_control; - simulation_data *data; - storage *workspace; - reax_list *lists; - mpi_datatypes *mpi_data; + ReaxFF::API *api; + typedef double rvec[3]; - bigint ngroup; - - protected: +protected: char *fix_id; double cutmax; - class FixReaxC *fix_reax; + class FixReaxFF *fix_reaxff; double *chi,*eta,*gamma; int qeqflag; @@ -76,7 +74,7 @@ class PairReaxC : public Pair { void create_fix(); void write_reax_atoms(); void get_distance(rvec, rvec, double *, rvec *); - void set_far_nbr(far_neighbor_data *, int, double, rvec); + void set_far_nbr(ReaxFF::far_neighbor_data *, int, double, rvec); int estimate_reax_lists(); int write_reax_lists(); void read_reax_forces(int); @@ -84,7 +82,6 @@ class PairReaxC : public Pair { int nmax; void FindBond(); double memory_usage(); - }; } @@ -97,7 +94,7 @@ class PairReaxC : public Pair { E: Too many ghost atoms Number of ghost atoms has increased too much during simulation and has exceeded -the size of reax/c arrays. Increase safe_zone and min_cap in pair_style reax/c +the size of reaxff arrays. Increase safe_zone and min_cap in pair_style reaxff command */ diff --git a/src/REAXFF/reaxc_allocate.cpp b/src/REAXFF/reaxc_allocate.cpp deleted file mode 100644 index 7a9fca4d08..0000000000 --- a/src/REAXFF/reaxc_allocate.cpp +++ /dev/null @@ -1,507 +0,0 @@ -// clang-format off -/*---------------------------------------------------------------------- - PuReMD - Purdue ReaxFF Molecular Dynamics Program - - Copyright (2010) Purdue University - Hasan Metin Aktulga, hmaktulga@lbl.gov - Joseph Fogarty, jcfogart@mail.usf.edu - Sagar Pandit, pandit@usf.edu - Ananth Y Grama, ayg@cs.purdue.edu - - Please cite the related publication: - H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama, - "Parallel Reactive Molecular Dynamics: Numerical Methods and - Algorithmic Techniques", Parallel Computing, in press. - - This program is free software; you can redistribute it and/or - modify it under the terms of the GNU General Public License as - published by the Free Software Foundation; either version 2 of - the License, or (at your option) any later version. - - This program is distributed in the hope that it will be useful, - but WITHOUT ANY WARRANTY; without even the implied warranty of - MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. - See the GNU General Public License for more details: - . - ----------------------------------------------------------------------*/ - -#include "reaxc_allocate.h" -#include -#include "reaxc_defs.h" -#include "reaxc_list.h" -#include "reaxc_tool_box.h" - -#if defined(LMP_USER_OMP) && defined(_OPENMP) -#include -#endif - -#include "error.h" - -/* allocate space for my_atoms - important: we cannot know the exact number of atoms that will fall into a - process's box throughout the whole simulation. therefore - we need to make upper bound estimates for various data structures */ -int PreAllocate_Space( reax_system *system, control_params * /*control*/, - storage * workspace ) -{ - int mincap = system->mincap; - double safezone = system->safezone; - - // determine the local and total capacity - - system->local_cap = MAX( (int)(system->n * safezone), mincap ); - system->total_cap = MAX( (int)(system->N * safezone), mincap ); - - system->my_atoms = (reax_atom*) - scalloc(system->error_ptr, system->total_cap, sizeof(reax_atom), "my_atoms"); - - // Nullify some arrays only used in omp styles - // Should be safe to do here since called in pair->setup(); -#ifdef LMP_USER_OMP - workspace->CdDeltaReduction = nullptr; - workspace->forceReduction = nullptr; - workspace->valence_angle_atom_myoffset = nullptr; - workspace->my_ext_pressReduction = nullptr; -#else - LMP_UNUSED_PARAM(workspace); -#endif - - return REAXC_SUCCESS; -} - - -/************* system *************/ - -int Allocate_System( reax_system *system, int /*local_cap*/, int total_cap, - char * /*msg*/ ) -{ - system->my_atoms = (reax_atom*) - realloc( system->my_atoms, total_cap*sizeof(reax_atom) ); - - return REAXC_SUCCESS; -} - - -void DeAllocate_System( reax_system *system ) -{ - int i, j, k; - int ntypes; - reax_interaction *ff_params; - - // deallocate the atom list - sfree(system->error_ptr, system->my_atoms, "system->my_atoms" ); - - // deallocate the ffield parameters storage - ff_params = &(system->reax_param); - ntypes = ff_params->num_atom_types; - - sfree(system->error_ptr, ff_params->gp.l, "ff:globals" ); - - for (i = 0; i < ntypes; ++i) { - for (j = 0; j < ntypes; ++j) { - for (k = 0; k < ntypes; ++k) { - sfree(system->error_ptr, ff_params->fbp[i][j][k], "ff:fbp[i,j,k]" ); - } - sfree(system->error_ptr, ff_params->fbp[i][j], "ff:fbp[i,j]" ); - sfree(system->error_ptr, ff_params->thbp[i][j], "ff:thbp[i,j]" ); - sfree(system->error_ptr, ff_params->hbp[i][j], "ff:hbp[i,j]" ); - } - sfree(system->error_ptr, ff_params->fbp[i], "ff:fbp[i]" ); - sfree(system->error_ptr, ff_params->thbp[i], "ff:thbp[i]" ); - sfree(system->error_ptr, ff_params->hbp[i], "ff:hbp[i]" ); - sfree(system->error_ptr, ff_params->tbp[i], "ff:tbp[i]" ); - } - sfree(system->error_ptr, ff_params->fbp, "ff:fbp" ); - sfree(system->error_ptr, ff_params->thbp, "ff:thbp" ); - sfree(system->error_ptr, ff_params->hbp, "ff:hbp" ); - sfree(system->error_ptr, ff_params->tbp, "ff:tbp" ); - sfree(system->error_ptr, ff_params->sbp, "ff:sbp" ); -} - - -/************* workspace *************/ -void DeAllocate_Workspace( control_params * control, storage *workspace ) -{ - int i; - - if (!workspace->allocated) - return; - - workspace->allocated = 0; - - /* communication storage */ - for (i = 0; i < MAX_NBRS; ++i) { - sfree(control->error_ptr, workspace->tmp_dbl[i], "tmp_dbl[i]" ); - sfree(control->error_ptr, workspace->tmp_rvec[i], "tmp_rvec[i]" ); - sfree(control->error_ptr, workspace->tmp_rvec2[i], "tmp_rvec2[i]" ); - } - - /* bond order storage */ - sfree(control->error_ptr, workspace->within_bond_box, "skin" ); - sfree(control->error_ptr, workspace->total_bond_order, "total_bo" ); - sfree(control->error_ptr, workspace->Deltap, "Deltap" ); - sfree(control->error_ptr, workspace->Deltap_boc, "Deltap_boc" ); - sfree(control->error_ptr, workspace->dDeltap_self, "dDeltap_self" ); - sfree(control->error_ptr, workspace->Delta, "Delta" ); - sfree(control->error_ptr, workspace->Delta_lp, "Delta_lp" ); - sfree(control->error_ptr, workspace->Delta_lp_temp, "Delta_lp_temp" ); - sfree(control->error_ptr, workspace->dDelta_lp, "dDelta_lp" ); - sfree(control->error_ptr, workspace->dDelta_lp_temp, "dDelta_lp_temp" ); - sfree(control->error_ptr, workspace->Delta_e, "Delta_e" ); - sfree(control->error_ptr, workspace->Delta_boc, "Delta_boc" ); - sfree(control->error_ptr, workspace->Delta_val, "Delta_val" ); - sfree(control->error_ptr, workspace->nlp, "nlp" ); - sfree(control->error_ptr, workspace->nlp_temp, "nlp_temp" ); - sfree(control->error_ptr, workspace->Clp, "Clp" ); - sfree(control->error_ptr, workspace->vlpex, "vlpex" ); - sfree(control->error_ptr, workspace->bond_mark, "bond_mark" ); - sfree(control->error_ptr, workspace->done_after, "done_after" ); - - /* QEq storage */ - sfree(control->error_ptr, workspace->Hdia_inv, "Hdia_inv" ); - sfree(control->error_ptr, workspace->b_s, "b_s" ); - sfree(control->error_ptr, workspace->b_t, "b_t" ); - sfree(control->error_ptr, workspace->b_prc, "b_prc" ); - sfree(control->error_ptr, workspace->b_prm, "b_prm" ); - sfree(control->error_ptr, workspace->s, "s" ); - sfree(control->error_ptr, workspace->t, "t" ); - sfree(control->error_ptr, workspace->droptol, "droptol" ); - sfree(control->error_ptr, workspace->b, "b" ); - sfree(control->error_ptr, workspace->x, "x" ); - - /* GMRES storage */ - for (i = 0; i < RESTART+1; ++i) { - sfree(control->error_ptr, workspace->h[i], "h[i]" ); - sfree(control->error_ptr, workspace->v[i], "v[i]" ); - } - sfree(control->error_ptr, workspace->h, "h" ); - sfree(control->error_ptr, workspace->v, "v" ); - sfree(control->error_ptr, workspace->y, "y" ); - sfree(control->error_ptr, workspace->z, "z" ); - sfree(control->error_ptr, workspace->g, "g" ); - sfree(control->error_ptr, workspace->hs, "hs" ); - sfree(control->error_ptr, workspace->hc, "hc" ); - /* CG storage */ - sfree(control->error_ptr, workspace->r, "r" ); - sfree(control->error_ptr, workspace->d, "d" ); - sfree(control->error_ptr, workspace->q, "q" ); - sfree(control->error_ptr, workspace->p, "p" ); - sfree(control->error_ptr, workspace->r2, "r2" ); - sfree(control->error_ptr, workspace->d2, "d2" ); - sfree(control->error_ptr, workspace->q2, "q2" ); - sfree(control->error_ptr, workspace->p2, "p2" ); - - /* integrator storage */ - sfree(control->error_ptr, workspace->v_const, "v_const" ); - - /* force related storage */ - sfree(control->error_ptr, workspace->f, "f" ); - sfree(control->error_ptr, workspace->CdDelta, "CdDelta" ); - - /* reductions */ -#ifdef LMP_USER_OMP - if (workspace->CdDeltaReduction) sfree(control->error_ptr, workspace->CdDeltaReduction, "cddelta_reduce" ); - if (workspace->forceReduction) sfree(control->error_ptr, workspace->forceReduction, "f_reduce" ); - if (workspace->valence_angle_atom_myoffset) sfree(control->error_ptr, workspace->valence_angle_atom_myoffset, "valence_angle_atom_myoffset"); - if (workspace->my_ext_pressReduction) sfree(control->error_ptr, workspace->my_ext_pressReduction, "ext_press_reduce"); -#endif -} - - -int Allocate_Workspace( reax_system * /*system*/, control_params * control, - storage *workspace, int local_cap, int total_cap, - char * /*msg*/ ) -{ - int i, total_real, total_rvec, local_rvec; - - workspace->allocated = 1; - total_real = total_cap * sizeof(double); - total_rvec = total_cap * sizeof(rvec); - local_rvec = local_cap * sizeof(rvec); - - /* communication storage */ - for (i = 0; i < MAX_NBRS; ++i) { - workspace->tmp_dbl[i] = (double*) - scalloc(control->error_ptr, total_cap, sizeof(double), "tmp_dbl"); - workspace->tmp_rvec[i] = (rvec*) - scalloc(control->error_ptr, total_cap, sizeof(rvec), "tmp_rvec"); - workspace->tmp_rvec2[i] = (rvec2*) - scalloc(control->error_ptr, total_cap, sizeof(rvec2), "tmp_rvec2"); - } - - /* bond order related storage */ - workspace->within_bond_box = (int*) - scalloc(control->error_ptr, total_cap, sizeof(int), "skin"); - workspace->total_bond_order = (double*) smalloc(control->error_ptr, total_real, "total_bo"); - workspace->Deltap = (double*) smalloc(control->error_ptr, total_real, "Deltap"); - workspace->Deltap_boc = (double*) smalloc(control->error_ptr, total_real, "Deltap_boc"); - workspace->dDeltap_self = (rvec*) smalloc(control->error_ptr, total_rvec, "dDeltap_self"); - workspace->Delta = (double*) smalloc(control->error_ptr, total_real, "Delta"); - workspace->Delta_lp = (double*) smalloc(control->error_ptr, total_real, "Delta_lp"); - workspace->Delta_lp_temp = (double*) - smalloc(control->error_ptr, total_real, "Delta_lp_temp"); - workspace->dDelta_lp = (double*) smalloc(control->error_ptr, total_real, "dDelta_lp"); - workspace->dDelta_lp_temp = (double*) - smalloc(control->error_ptr, total_real, "dDelta_lp_temp"); - workspace->Delta_e = (double*) smalloc(control->error_ptr, total_real, "Delta_e"); - workspace->Delta_boc = (double*) smalloc(control->error_ptr, total_real, "Delta_boc"); - workspace->Delta_val = (double*) smalloc(control->error_ptr, total_real, "Delta_val"); - workspace->nlp = (double*) smalloc(control->error_ptr, total_real, "nlp"); - workspace->nlp_temp = (double*) smalloc(control->error_ptr, total_real, "nlp_temp"); - workspace->Clp = (double*) smalloc(control->error_ptr, total_real, "Clp"); - workspace->vlpex = (double*) smalloc(control->error_ptr, total_real, "vlpex"); - workspace->bond_mark = (int*) - scalloc(control->error_ptr, total_cap, sizeof(int), "bond_mark"); - workspace->done_after = (int*) - scalloc(control->error_ptr, total_cap, sizeof(int), "done_after"); - - /* QEq storage */ - workspace->Hdia_inv = (double*) - scalloc(control->error_ptr, total_cap, sizeof(double), "Hdia_inv"); - workspace->b_s = (double*) scalloc(control->error_ptr, total_cap, sizeof(double), "b_s"); - workspace->b_t = (double*) scalloc(control->error_ptr, total_cap, sizeof(double), "b_t"); - workspace->b_prc = (double*) scalloc(control->error_ptr, total_cap, sizeof(double), "b_prc"); - workspace->b_prm = (double*) scalloc(control->error_ptr, total_cap, sizeof(double), "b_prm"); - workspace->s = (double*) scalloc(control->error_ptr, total_cap, sizeof(double), "s"); - workspace->t = (double*) scalloc(control->error_ptr, total_cap, sizeof(double), "t"); - workspace->droptol = (double*) - scalloc(control->error_ptr, total_cap, sizeof(double), "droptol"); - workspace->b = (rvec2*) scalloc(control->error_ptr, total_cap, sizeof(rvec2), "b"); - workspace->x = (rvec2*) scalloc(control->error_ptr, total_cap, sizeof(rvec2), "x"); - - /* GMRES storage */ - workspace->y = (double*) scalloc(control->error_ptr, RESTART+1, sizeof(double), "y"); - workspace->z = (double*) scalloc(control->error_ptr, RESTART+1, sizeof(double), "z"); - workspace->g = (double*) scalloc(control->error_ptr, RESTART+1, sizeof(double), "g"); - workspace->h = (double**) scalloc(control->error_ptr, RESTART+1, sizeof(double*), "h"); - workspace->hs = (double*) scalloc(control->error_ptr, RESTART+1, sizeof(double), "hs"); - workspace->hc = (double*) scalloc(control->error_ptr, RESTART+1, sizeof(double), "hc"); - workspace->v = (double**) scalloc(control->error_ptr, RESTART+1, sizeof(double*), "v"); - - for (i = 0; i < RESTART+1; ++i) { - workspace->h[i] = (double*) scalloc(control->error_ptr, RESTART+1, sizeof(double), "h[i]"); - workspace->v[i] = (double*) scalloc(control->error_ptr, total_cap, sizeof(double), "v[i]"); - } - - /* CG storage */ - workspace->r = (double*) scalloc(control->error_ptr, total_cap, sizeof(double), "r"); - workspace->d = (double*) scalloc(control->error_ptr, total_cap, sizeof(double), "d"); - workspace->q = (double*) scalloc(control->error_ptr, total_cap, sizeof(double), "q"); - workspace->p = (double*) scalloc(control->error_ptr, total_cap, sizeof(double), "p"); - workspace->r2 = (rvec2*) scalloc(control->error_ptr, total_cap, sizeof(rvec2), "r2"); - workspace->d2 = (rvec2*) scalloc(control->error_ptr, total_cap, sizeof(rvec2), "d2"); - workspace->q2 = (rvec2*) scalloc(control->error_ptr, total_cap, sizeof(rvec2), "q2"); - workspace->p2 = (rvec2*) scalloc(control->error_ptr, total_cap, sizeof(rvec2), "p2"); - - /* integrator storage */ - workspace->v_const = (rvec*) smalloc(control->error_ptr, local_rvec, "v_const"); - - /* force related storage */ - workspace->f = (rvec*) scalloc(control->error_ptr, total_cap, sizeof(rvec), "f"); - workspace->CdDelta = (double*) - scalloc(control->error_ptr, total_cap, sizeof(double), "CdDelta"); - - // storage for reductions with multiple threads -#ifdef LMP_USER_OMP - workspace->CdDeltaReduction = (double *) scalloc(control->error_ptr, sizeof(double), (rc_bigint)total_cap*control->nthreads, - "cddelta_reduce"); - - workspace->forceReduction = (rvec *) scalloc(control->error_ptr, sizeof(rvec), (rc_bigint)total_cap*control->nthreads, - "forceReduction"); - - workspace->valence_angle_atom_myoffset = (int *) scalloc(control->error_ptr, sizeof(int), total_cap, "valence_angle_atom_myoffset"); - workspace->my_ext_pressReduction = (rvec *) calloc(sizeof(rvec), control->nthreads); -#else - LMP_UNUSED_PARAM(control); -#endif - - return REAXC_SUCCESS; -} - - -static void Reallocate_Neighbor_List( reax_list *far_nbrs, int n, - int num_intrs ) -{ - Delete_List( far_nbrs); - if (!Make_List( n, num_intrs, TYP_FAR_NEIGHBOR, far_nbrs )) { - far_nbrs->error_ptr->one(FLERR,"Problem in initializing far neighbors list"); - } -} - - -static int Reallocate_HBonds_List( reax_system *system, reax_list *hbonds ) -{ - int i, total_hbonds; - - int mincap = system->mincap; - double saferzone = system->saferzone; - - total_hbonds = 0; - for (i = 0; i < system->n; ++i) - if ((system->my_atoms[i].Hindex) >= 0) { - total_hbonds += system->my_atoms[i].num_hbonds; - } - total_hbonds = (int)(MAX(total_hbonds*saferzone, mincap*system->minhbonds)); - - Delete_List( hbonds); - if (!Make_List( system->Hcap, total_hbonds, TYP_HBOND, hbonds )) { - hbonds->error_ptr->one(FLERR, "Not enough space for hydrogen bonds list"); - } - - return total_hbonds; -} - - -static int Reallocate_Bonds_List( reax_system *system, reax_list *bonds, - int *total_bonds, int *est_3body ) -{ - int i; - - int mincap = system->mincap; - double safezone = system->safezone; - - *total_bonds = 0; - *est_3body = 0; - for (i = 0; i < system->N; ++i) { - *est_3body += SQR(system->my_atoms[i].num_bonds); - *total_bonds += system->my_atoms[i].num_bonds; - } - *total_bonds = (int)(MAX( *total_bonds * safezone, mincap*MIN_BONDS )); - -#ifdef LMP_USER_OMP - if (system->omp_active) - for (i = 0; i < bonds->num_intrs; ++i) - sfree(system->error_ptr, bonds->select.bond_list[i].bo_data.CdboReduction, "CdboReduction"); -#endif - - Delete_List( bonds); - if (!Make_List(system->total_cap, *total_bonds, TYP_BOND, bonds)) { - bonds->error_ptr->one(FLERR, "Not enough space for bonds list"); - } - -#ifdef LMP_USER_OMP -#if defined(_OPENMP) - int nthreads = omp_get_num_threads(); -#else - int nthreads = 1; -#endif - - if (system->omp_active) - for (i = 0; i < bonds->num_intrs; ++i) - bonds->select.bond_list[i].bo_data.CdboReduction = - (double*) smalloc(system->error_ptr, sizeof(double)*nthreads, "CdboReduction"); -#endif - - return REAXC_SUCCESS; -} - - -void ReAllocate( reax_system *system, control_params *control, - simulation_data *data, storage *workspace, reax_list **lists ) -{ - int num_bonds, est_3body, Hflag, ret; - int renbr, newsize; - reallocate_data *realloc; - reax_list *far_nbrs; - char msg[200]; - - int mincap = system->mincap; - double safezone = system->safezone; - double saferzone = system->saferzone; - - realloc = &(workspace->realloc); - - if ( system->n >= DANGER_ZONE * system->local_cap || - (0 && system->n <= LOOSE_ZONE * system->local_cap)) { - system->local_cap = MAX( (int)(system->n * safezone), mincap ); - } - - int Nflag = 0; - if ( system->N >= DANGER_ZONE * system->total_cap || - (0 && system->N <= LOOSE_ZONE * system->total_cap)) { - Nflag = 1; - system->total_cap = MAX( (int)(system->N * safezone), mincap ); - } - - if (Nflag) { - /* system */ - ret = Allocate_System( system, system->local_cap, system->total_cap, msg ); - if (ret != REAXC_SUCCESS) { - char errmsg[256]; - snprintf(errmsg, 256, "Not enough space for atom_list: total_cap=%d", system->total_cap); - system->error_ptr->one(FLERR, errmsg); - } - - /* workspace */ - DeAllocate_Workspace( control, workspace ); - ret = Allocate_Workspace( system, control, workspace, system->local_cap, - system->total_cap, msg ); - if (ret != REAXC_SUCCESS) { - char errmsg[256]; - snprintf(errmsg, 256, "Not enough space for workspace: local_cap=%d total_cap=%d", system->local_cap, system->total_cap); - system->error_ptr->one(FLERR, errmsg); - } - } - - - renbr = (data->step - data->prev_steps) % control->reneighbor == 0; - /* far neighbors */ - if (renbr) { - far_nbrs = *lists + FAR_NBRS; - - if (Nflag || realloc->num_far >= far_nbrs->num_intrs * DANGER_ZONE) { - if (realloc->num_far > far_nbrs->num_intrs) { - char errmsg[256]; - snprintf(errmsg, 256, "step%d-ran out of space on far_nbrs: top=%d, max=%d", data->step, realloc->num_far, far_nbrs->num_intrs); - system->error_ptr->one(FLERR, errmsg); - } - - newsize = static_cast - (MAX( realloc->num_far*safezone, mincap*REAX_MIN_NBRS)); - - Reallocate_Neighbor_List( far_nbrs, system->total_cap, newsize); - realloc->num_far = 0; - } - } - - /* hydrogen bonds list */ - if (control->hbond_cut > 0) { - Hflag = 0; - if ( system->numH >= DANGER_ZONE * system->Hcap || - (0 && system->numH <= LOOSE_ZONE * system->Hcap)) { - Hflag = 1; - system->Hcap = int(MAX( system->numH * saferzone, mincap )); - } - - if (Hflag || realloc->hbonds) { - ret = Reallocate_HBonds_List( system, (*lists)+HBONDS); - realloc->hbonds = 0; - } - } - - /* bonds list */ - num_bonds = est_3body = -1; - if (Nflag || realloc->bonds) { - Reallocate_Bonds_List( system, (*lists)+BONDS, &num_bonds, - &est_3body); - realloc->bonds = 0; - realloc->num_3body = MAX( realloc->num_3body, est_3body ) * 2; - } - - /* 3-body list */ - if (realloc->num_3body > 0) { - Delete_List( (*lists)+THREE_BODIES); - - if (num_bonds == -1) - num_bonds = ((*lists)+BONDS)->num_intrs; - - realloc->num_3body = (int)(MAX(realloc->num_3body*safezone, MIN_3BODIES)); - - if ( !Make_List( num_bonds, realloc->num_3body, TYP_THREE_BODY, - (*lists)+THREE_BODIES )) { - system->error_ptr->one(FLERR, "Problem in initializing angles list"); - } - realloc->num_3body = -1; - } - -} diff --git a/src/REAXFF/reaxc_allocate.h b/src/REAXFF/reaxc_allocate.h deleted file mode 100644 index b5e6f542ee..0000000000 --- a/src/REAXFF/reaxc_allocate.h +++ /dev/null @@ -1,43 +0,0 @@ -// clang-format off -/*---------------------------------------------------------------------- - PuReMD - Purdue ReaxFF Molecular Dynamics Program - - Copyright (2010) Purdue University - Hasan Metin Aktulga, hmaktulga@lbl.gov - Joseph Fogarty, jcfogart@mail.usf.edu - Sagar Pandit, pandit@usf.edu - Ananth Y Grama, ayg@cs.purdue.edu - - Please cite the related publication: - H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama, - "Parallel Reactive Molecular Dynamics: Numerical Methods and - Algorithmic Techniques", Parallel Computing, in press. - - This program is free software; you can redistribute it and/or - modify it under the terms of the GNU General Public License as - published by the Free Software Foundation; either version 2 of - the License, or (at your option) any later version. - - This program is distributed in the hope that it will be useful, - but WITHOUT ANY WARRANTY; without even the implied warranty of - MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. - See the GNU General Public License for more details: - . - ----------------------------------------------------------------------*/ - -#ifndef __ALLOCATE_H_ -#define __ALLOCATE_H_ - -#include "reaxc_types.h" -int PreAllocate_Space( reax_system*, control_params*, storage* ); - -int Allocate_System( reax_system*, int, int, char* ); -void DeAllocate_System( reax_system* ); - -int Allocate_Workspace( reax_system*, control_params*, storage*, - int, int, char* ); -void DeAllocate_Workspace( control_params*, storage* ); - -void ReAllocate( reax_system*, control_params*, simulation_data*, storage*, - reax_list** ); -#endif diff --git a/src/REAXFF/reaxc_bond_orders.cpp b/src/REAXFF/reaxc_bond_orders.cpp deleted file mode 100644 index bfc04d96a8..0000000000 --- a/src/REAXFF/reaxc_bond_orders.cpp +++ /dev/null @@ -1,595 +0,0 @@ -// clang-format off -/*---------------------------------------------------------------------- - PuReMD - Purdue ReaxFF Molecular Dynamics Program - - Copyright (2010) Purdue University - Hasan Metin Aktulga, hmaktulga@lbl.gov - Joseph Fogarty, jcfogart@mail.usf.edu - Sagar Pandit, pandit@usf.edu - Ananth Y Grama, ayg@cs.purdue.edu - - Please cite the related publication: - H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama, - "Parallel Reactive Molecular Dynamics: Numerical Methods and - Algorithmic Techniques", Parallel Computing, in press. - - This program is free software; you can redistribute it and/or - modify it under the terms of the GNU General Public License as - published by the Free Software Foundation; either version 2 of - the License, or (at your option) any later version. - - This program is distributed in the hope that it will be useful, - but WITHOUT ANY WARRANTY; without even the implied warranty of - MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. - See the GNU General Public License for more details: - . - ----------------------------------------------------------------------*/ - -#include "reaxc_bond_orders.h" -#include -#include "pair.h" -#include "reaxc_defs.h" -#include "reaxc_types.h" -#include "reaxc_list.h" -#include "reaxc_vector.h" - -void Add_dBond_to_Forces_NPT( int i, int pj, simulation_data *data, - storage *workspace, reax_list **lists ) -{ - reax_list *bonds = (*lists) + BONDS; - bond_data *nbr_j, *nbr_k; - bond_order_data *bo_ij, *bo_ji; - dbond_coefficients coef; - rvec temp, ext_press; - ivec rel_box; - int pk, k, j; - - /* Initializations */ - nbr_j = &(bonds->select.bond_list[pj]); - j = nbr_j->nbr; - bo_ij = &(nbr_j->bo_data); - bo_ji = &(bonds->select.bond_list[ nbr_j->sym_index ].bo_data); - - coef.C1dbo = bo_ij->C1dbo * (bo_ij->Cdbo + bo_ji->Cdbo); - coef.C2dbo = bo_ij->C2dbo * (bo_ij->Cdbo + bo_ji->Cdbo); - coef.C3dbo = bo_ij->C3dbo * (bo_ij->Cdbo + bo_ji->Cdbo); - - coef.C1dbopi = bo_ij->C1dbopi * (bo_ij->Cdbopi + bo_ji->Cdbopi); - coef.C2dbopi = bo_ij->C2dbopi * (bo_ij->Cdbopi + bo_ji->Cdbopi); - coef.C3dbopi = bo_ij->C3dbopi * (bo_ij->Cdbopi + bo_ji->Cdbopi); - coef.C4dbopi = bo_ij->C4dbopi * (bo_ij->Cdbopi + bo_ji->Cdbopi); - - coef.C1dbopi2 = bo_ij->C1dbopi2 * (bo_ij->Cdbopi2 + bo_ji->Cdbopi2); - coef.C2dbopi2 = bo_ij->C2dbopi2 * (bo_ij->Cdbopi2 + bo_ji->Cdbopi2); - coef.C3dbopi2 = bo_ij->C3dbopi2 * (bo_ij->Cdbopi2 + bo_ji->Cdbopi2); - coef.C4dbopi2 = bo_ij->C4dbopi2 * (bo_ij->Cdbopi2 + bo_ji->Cdbopi2); - - coef.C1dDelta = bo_ij->C1dbo * (workspace->CdDelta[i]+workspace->CdDelta[j]); - coef.C2dDelta = bo_ij->C2dbo * (workspace->CdDelta[i]+workspace->CdDelta[j]); - coef.C3dDelta = bo_ij->C3dbo * (workspace->CdDelta[i]+workspace->CdDelta[j]); - - for (pk = Start_Index(i, bonds); pk < End_Index(i, bonds); ++pk) { - nbr_k = &(bonds->select.bond_list[pk]); - k = nbr_k->nbr; - - rvec_Scale(temp, -coef.C2dbo, nbr_k->bo_data.dBOp); /*2nd, dBO*/ - rvec_ScaledAdd(temp, -coef.C2dDelta, nbr_k->bo_data.dBOp);/*dDelta*/ - rvec_ScaledAdd(temp, -coef.C3dbopi, nbr_k->bo_data.dBOp); /*3rd, dBOpi*/ - rvec_ScaledAdd(temp, -coef.C3dbopi2, nbr_k->bo_data.dBOp);/*3rd, dBOpi2*/ - - /* force */ - rvec_Add( workspace->f[k], temp ); - /* pressure */ - rvec_iMultiply( ext_press, nbr_k->rel_box, temp ); - rvec_Add( data->my_ext_press, ext_press ); - - } - - /* then atom i itself */ - rvec_Scale( temp, coef.C1dbo, bo_ij->dBOp ); /*1st,dBO*/ - rvec_ScaledAdd( temp, coef.C2dbo, workspace->dDeltap_self[i] ); /*2nd,dBO*/ - rvec_ScaledAdd( temp, coef.C1dDelta, bo_ij->dBOp ); /*1st,dBO*/ - rvec_ScaledAdd( temp, coef.C2dDelta, workspace->dDeltap_self[i] );/*2nd,dBO*/ - rvec_ScaledAdd( temp, coef.C1dbopi, bo_ij->dln_BOp_pi ); /*1st,dBOpi*/ - rvec_ScaledAdd( temp, coef.C2dbopi, bo_ij->dBOp ); /*2nd,dBOpi*/ - rvec_ScaledAdd( temp, coef.C3dbopi, workspace->dDeltap_self[i]);/*3rd,dBOpi*/ - - rvec_ScaledAdd( temp, coef.C1dbopi2, bo_ij->dln_BOp_pi2 ); /*1st,dBO_pi2*/ - rvec_ScaledAdd( temp, coef.C2dbopi2, bo_ij->dBOp ); /*2nd,dBO_pi2*/ - rvec_ScaledAdd( temp, coef.C3dbopi2, workspace->dDeltap_self[i] );/*3rd*/ - - /* force */ - rvec_Add( workspace->f[i], temp ); - - for (pk = Start_Index(j, bonds); pk < End_Index(j, bonds); ++pk) { - nbr_k = &(bonds->select.bond_list[pk]); - k = nbr_k->nbr; - - rvec_Scale( temp, -coef.C3dbo, nbr_k->bo_data.dBOp ); /*3rd,dBO*/ - rvec_ScaledAdd( temp, -coef.C3dDelta, nbr_k->bo_data.dBOp);/*dDelta*/ - rvec_ScaledAdd( temp, -coef.C4dbopi, nbr_k->bo_data.dBOp); /*4th,dBOpi*/ - rvec_ScaledAdd( temp, -coef.C4dbopi2, nbr_k->bo_data.dBOp);/*4th,dBOpi2*/ - - /* force */ - rvec_Add( workspace->f[k], temp ); - /* pressure */ - if (k != i) { - ivec_Sum( rel_box, nbr_k->rel_box, nbr_j->rel_box ); //rel_box(k, i) - rvec_iMultiply( ext_press, rel_box, temp ); - rvec_Add( data->my_ext_press, ext_press ); - - } - } - - /* then atom j itself */ - rvec_Scale( temp, -coef.C1dbo, bo_ij->dBOp ); /*1st, dBO*/ - rvec_ScaledAdd( temp, coef.C3dbo, workspace->dDeltap_self[j] ); /*2nd, dBO*/ - rvec_ScaledAdd( temp, -coef.C1dDelta, bo_ij->dBOp ); /*1st, dBO*/ - rvec_ScaledAdd( temp, coef.C3dDelta, workspace->dDeltap_self[j]);/*2nd, dBO*/ - - rvec_ScaledAdd( temp, -coef.C1dbopi, bo_ij->dln_BOp_pi ); /*1st,dBOpi*/ - rvec_ScaledAdd( temp, -coef.C2dbopi, bo_ij->dBOp ); /*2nd,dBOpi*/ - rvec_ScaledAdd( temp, coef.C4dbopi, workspace->dDeltap_self[j]);/*3rd,dBOpi*/ - - rvec_ScaledAdd( temp, -coef.C1dbopi2, bo_ij->dln_BOp_pi2 ); /*1st,dBOpi2*/ - rvec_ScaledAdd( temp, -coef.C2dbopi2, bo_ij->dBOp ); /*2nd,dBOpi2*/ - rvec_ScaledAdd( temp,coef.C4dbopi2,workspace->dDeltap_self[j]);/*3rd,dBOpi2*/ - - /* force */ - rvec_Add( workspace->f[j], temp ); - /* pressure */ - rvec_iMultiply( ext_press, nbr_j->rel_box, temp ); - rvec_Add( data->my_ext_press, ext_press ); - -} - -void Add_dBond_to_Forces( reax_system *system, int i, int pj, - storage *workspace, reax_list **lists ) -{ - reax_list *bonds = (*lists) + BONDS; - bond_data *nbr_j, *nbr_k; - bond_order_data *bo_ij, *bo_ji; - dbond_coefficients coef; - int pk, k, j; - - /* Virial Tallying variables */ - rvec fi_tmp, fj_tmp, fk_tmp, delij, delji, delki, delkj, temp; - - /* Initializations */ - nbr_j = &(bonds->select.bond_list[pj]); - j = nbr_j->nbr; - bo_ij = &(nbr_j->bo_data); - bo_ji = &(bonds->select.bond_list[ nbr_j->sym_index ].bo_data); - - coef.C1dbo = bo_ij->C1dbo * (bo_ij->Cdbo + bo_ji->Cdbo); - coef.C2dbo = bo_ij->C2dbo * (bo_ij->Cdbo + bo_ji->Cdbo); - coef.C3dbo = bo_ij->C3dbo * (bo_ij->Cdbo + bo_ji->Cdbo); - - coef.C1dbopi = bo_ij->C1dbopi * (bo_ij->Cdbopi + bo_ji->Cdbopi); - coef.C2dbopi = bo_ij->C2dbopi * (bo_ij->Cdbopi + bo_ji->Cdbopi); - coef.C3dbopi = bo_ij->C3dbopi * (bo_ij->Cdbopi + bo_ji->Cdbopi); - coef.C4dbopi = bo_ij->C4dbopi * (bo_ij->Cdbopi + bo_ji->Cdbopi); - - coef.C1dbopi2 = bo_ij->C1dbopi2 * (bo_ij->Cdbopi2 + bo_ji->Cdbopi2); - coef.C2dbopi2 = bo_ij->C2dbopi2 * (bo_ij->Cdbopi2 + bo_ji->Cdbopi2); - coef.C3dbopi2 = bo_ij->C3dbopi2 * (bo_ij->Cdbopi2 + bo_ji->Cdbopi2); - coef.C4dbopi2 = bo_ij->C4dbopi2 * (bo_ij->Cdbopi2 + bo_ji->Cdbopi2); - - coef.C1dDelta = bo_ij->C1dbo * (workspace->CdDelta[i]+workspace->CdDelta[j]); - coef.C2dDelta = bo_ij->C2dbo * (workspace->CdDelta[i]+workspace->CdDelta[j]); - coef.C3dDelta = bo_ij->C3dbo * (workspace->CdDelta[i]+workspace->CdDelta[j]); - - // forces on i - rvec_Scale( temp, coef.C1dbo, bo_ij->dBOp ); - rvec_ScaledAdd( temp, coef.C2dbo, workspace->dDeltap_self[i] ); - rvec_ScaledAdd( temp, coef.C1dDelta, bo_ij->dBOp ); - rvec_ScaledAdd( temp, coef.C2dDelta, workspace->dDeltap_self[i] ); - rvec_ScaledAdd( temp, coef.C1dbopi, bo_ij->dln_BOp_pi ); - rvec_ScaledAdd( temp, coef.C2dbopi, bo_ij->dBOp ); - rvec_ScaledAdd( temp, coef.C3dbopi, workspace->dDeltap_self[i]); - rvec_ScaledAdd( temp, coef.C1dbopi2, bo_ij->dln_BOp_pi2 ); - rvec_ScaledAdd( temp, coef.C2dbopi2, bo_ij->dBOp ); - rvec_ScaledAdd( temp, coef.C3dbopi2, workspace->dDeltap_self[i] ); - rvec_Add( workspace->f[i], temp ); - - if (system->pair_ptr->vflag_atom) { - rvec_Scale(fi_tmp, -1.0, temp); - rvec_ScaledSum( delij, 1., system->my_atoms[i].x,-1., system->my_atoms[j].x ); - system->pair_ptr->v_tally(i,fi_tmp,delij); - } - - // forces on j - rvec_Scale( temp, -coef.C1dbo, bo_ij->dBOp ); - rvec_ScaledAdd( temp, coef.C3dbo, workspace->dDeltap_self[j] ); - rvec_ScaledAdd( temp, -coef.C1dDelta, bo_ij->dBOp ); - rvec_ScaledAdd( temp, coef.C3dDelta, workspace->dDeltap_self[j]); - rvec_ScaledAdd( temp, -coef.C1dbopi, bo_ij->dln_BOp_pi ); - rvec_ScaledAdd( temp, -coef.C2dbopi, bo_ij->dBOp ); - rvec_ScaledAdd( temp, coef.C4dbopi, workspace->dDeltap_self[j]); - rvec_ScaledAdd( temp, -coef.C1dbopi2, bo_ij->dln_BOp_pi2 ); - rvec_ScaledAdd( temp, -coef.C2dbopi2, bo_ij->dBOp ); - rvec_ScaledAdd( temp, coef.C4dbopi2, workspace->dDeltap_self[j]); - rvec_Add( workspace->f[j], temp ); - - if (system->pair_ptr->vflag_atom) { - rvec_Scale(fj_tmp, -1.0, temp); - rvec_ScaledSum( delji, 1., system->my_atoms[j].x,-1., system->my_atoms[i].x ); - system->pair_ptr->v_tally(j,fj_tmp,delji); - } - - // forces on k: i neighbor - for (pk = Start_Index(i, bonds); pk < End_Index(i, bonds); ++pk) { - nbr_k = &(bonds->select.bond_list[pk]); - k = nbr_k->nbr; - - rvec_Scale( temp, -coef.C2dbo, nbr_k->bo_data.dBOp); - rvec_ScaledAdd( temp, -coef.C2dDelta, nbr_k->bo_data.dBOp); - rvec_ScaledAdd( temp, -coef.C3dbopi, nbr_k->bo_data.dBOp); - rvec_ScaledAdd( temp, -coef.C3dbopi2, nbr_k->bo_data.dBOp); - rvec_Add( workspace->f[k], temp ); - - if (system->pair_ptr->vflag_atom) { - rvec_Scale(fk_tmp, -1.0, temp); - rvec_ScaledSum(delki,1.,system->my_atoms[k].x,-1.,system->my_atoms[i].x); - system->pair_ptr->v_tally(k,fk_tmp,delki); - rvec_ScaledSum(delkj,1.,system->my_atoms[k].x,-1.,system->my_atoms[j].x); - system->pair_ptr->v_tally(k,fk_tmp,delkj); - } - } - - // forces on k: j neighbor - for (pk = Start_Index(j, bonds); pk < End_Index(j, bonds); ++pk) { - nbr_k = &(bonds->select.bond_list[pk]); - k = nbr_k->nbr; - - rvec_Scale( temp, -coef.C3dbo, nbr_k->bo_data.dBOp ); - rvec_ScaledAdd( temp, -coef.C3dDelta, nbr_k->bo_data.dBOp); - rvec_ScaledAdd( temp, -coef.C4dbopi, nbr_k->bo_data.dBOp); - rvec_ScaledAdd( temp, -coef.C4dbopi2, nbr_k->bo_data.dBOp); - rvec_Add( workspace->f[k], temp ); - - if (system->pair_ptr->vflag_atom) { - rvec_Scale(fk_tmp, -1.0, temp); - rvec_ScaledSum(delki,1.,system->my_atoms[k].x,-1.,system->my_atoms[i].x); - system->pair_ptr->v_tally(k,fk_tmp,delki); - rvec_ScaledSum(delkj,1.,system->my_atoms[k].x,-1.,system->my_atoms[j].x); - system->pair_ptr->v_tally(k,fk_tmp,delkj); - } - } - -} - - -int BOp( storage *workspace, reax_list *bonds, double bo_cut, - int i, int btop_i, far_neighbor_data *nbr_pj, - single_body_parameters *sbp_i, single_body_parameters *sbp_j, - two_body_parameters *twbp) { - int j, btop_j; - double r2, C12, C34, C56; - double Cln_BOp_s, Cln_BOp_pi, Cln_BOp_pi2; - double BO, BO_s, BO_pi, BO_pi2; - bond_data *ibond, *jbond; - bond_order_data *bo_ij, *bo_ji; - - j = nbr_pj->nbr; - r2 = SQR(nbr_pj->d); - - if (sbp_i->r_s > 0.0 && sbp_j->r_s > 0.0) { - C12 = twbp->p_bo1 * pow( nbr_pj->d / twbp->r_s, twbp->p_bo2 ); - BO_s = (1.0 + bo_cut) * exp( C12 ); - } - else BO_s = C12 = 0.0; - - if (sbp_i->r_pi > 0.0 && sbp_j->r_pi > 0.0) { - C34 = twbp->p_bo3 * pow( nbr_pj->d / twbp->r_p, twbp->p_bo4 ); - BO_pi = exp( C34 ); - } - else BO_pi = C34 = 0.0; - - if (sbp_i->r_pi_pi > 0.0 && sbp_j->r_pi_pi > 0.0) { - C56 = twbp->p_bo5 * pow( nbr_pj->d / twbp->r_pp, twbp->p_bo6 ); - BO_pi2= exp( C56 ); - } - else BO_pi2 = C56 = 0.0; - - /* Initially BO values are the uncorrected ones, page 1 */ - BO = BO_s + BO_pi + BO_pi2; - - if (BO >= bo_cut) { - /****** bonds i-j and j-i ******/ - ibond = &( bonds->select.bond_list[btop_i] ); - btop_j = End_Index( j, bonds ); - jbond = &(bonds->select.bond_list[btop_j]); - - ibond->nbr = j; - jbond->nbr = i; - ibond->d = nbr_pj->d; - jbond->d = nbr_pj->d; - rvec_Copy( ibond->dvec, nbr_pj->dvec ); - rvec_Scale( jbond->dvec, -1, nbr_pj->dvec ); - ivec_Copy( ibond->rel_box, nbr_pj->rel_box ); - ivec_Scale( jbond->rel_box, -1, nbr_pj->rel_box ); - ibond->dbond_index = btop_i; - jbond->dbond_index = btop_i; - ibond->sym_index = btop_j; - jbond->sym_index = btop_i; - Set_End_Index( j, btop_j+1, bonds ); - - bo_ij = &( ibond->bo_data ); - bo_ji = &( jbond->bo_data ); - bo_ji->BO = bo_ij->BO = BO; - bo_ji->BO_s = bo_ij->BO_s = BO_s; - bo_ji->BO_pi = bo_ij->BO_pi = BO_pi; - bo_ji->BO_pi2 = bo_ij->BO_pi2 = BO_pi2; - - /* Bond Order page2-3, derivative of total bond order prime */ - Cln_BOp_s = twbp->p_bo2 * C12 / r2; - Cln_BOp_pi = twbp->p_bo4 * C34 / r2; - Cln_BOp_pi2 = twbp->p_bo6 * C56 / r2; - - /* Only dln_BOp_xx wrt. dr_i is stored here, note that - dln_BOp_xx/dr_i = -dln_BOp_xx/dr_j and all others are 0 */ - rvec_Scale(bo_ij->dln_BOp_s,-bo_ij->BO_s*Cln_BOp_s,ibond->dvec); - rvec_Scale(bo_ij->dln_BOp_pi,-bo_ij->BO_pi*Cln_BOp_pi,ibond->dvec); - rvec_Scale(bo_ij->dln_BOp_pi2, - -bo_ij->BO_pi2*Cln_BOp_pi2,ibond->dvec); - rvec_Scale(bo_ji->dln_BOp_s, -1., bo_ij->dln_BOp_s); - rvec_Scale(bo_ji->dln_BOp_pi, -1., bo_ij->dln_BOp_pi ); - rvec_Scale(bo_ji->dln_BOp_pi2, -1., bo_ij->dln_BOp_pi2 ); - - rvec_Scale( bo_ij->dBOp, - -(bo_ij->BO_s * Cln_BOp_s + - bo_ij->BO_pi * Cln_BOp_pi + - bo_ij->BO_pi2 * Cln_BOp_pi2), ibond->dvec ); - rvec_Scale( bo_ji->dBOp, -1., bo_ij->dBOp ); - - rvec_Add( workspace->dDeltap_self[i], bo_ij->dBOp ); - rvec_Add( workspace->dDeltap_self[j], bo_ji->dBOp ); - - bo_ij->BO_s -= bo_cut; - bo_ij->BO -= bo_cut; - bo_ji->BO_s -= bo_cut; - bo_ji->BO -= bo_cut; - workspace->total_bond_order[i] += bo_ij->BO; //currently total_BOp - workspace->total_bond_order[j] += bo_ji->BO; //currently total_BOp - bo_ij->Cdbo = bo_ij->Cdbopi = bo_ij->Cdbopi2 = 0.0; - bo_ji->Cdbo = bo_ji->Cdbopi = bo_ji->Cdbopi2 = 0.0; - - return 1; - } - - return 0; -} - - -void BO( reax_system *system, control_params * /*control*/, simulation_data * /*data*/, - storage *workspace, reax_list **lists, output_controls * /*out_control*/ ) -{ - int i, j, pj, type_i, type_j; - int start_i, end_i, sym_index; - double val_i, Deltap_i, Deltap_boc_i; - double val_j, Deltap_j, Deltap_boc_j; - double f1, f2, f3, f4, f5, f4f5, exp_f4, exp_f5; - double exp_p1i, exp_p2i, exp_p1j, exp_p2j; - double temp, u1_ij, u1_ji, Cf1A_ij, Cf1B_ij, Cf1_ij, Cf1_ji; - double Cf45_ij, Cf45_ji, p_lp1; //u_ij, u_ji - double A0_ij, A1_ij, A2_ij, A2_ji, A3_ij, A3_ji; - double explp1, p_boc1, p_boc2; - single_body_parameters *sbp_i, *sbp_j; - two_body_parameters *twbp; - bond_order_data *bo_ij, *bo_ji; - reax_list *bonds = (*lists) + BONDS; - - p_boc1 = system->reax_param.gp.l[0]; - p_boc2 = system->reax_param.gp.l[1]; - - /* Calculate Deltaprime, Deltaprime_boc values */ - for (i = 0; i < system->N; ++i) { - type_i = system->my_atoms[i].type; - if (type_i < 0) continue; - sbp_i = &(system->reax_param.sbp[type_i]); - workspace->Deltap[i] = workspace->total_bond_order[i] - sbp_i->valency; - workspace->Deltap_boc[i] = - workspace->total_bond_order[i] - sbp_i->valency_val; - - workspace->total_bond_order[i] = 0; - } - - /* Corrected Bond Order calculations */ - for (i = 0; i < system->N; ++i) { - type_i = system->my_atoms[i].type; - if (type_i < 0) continue; - sbp_i = &(system->reax_param.sbp[type_i]); - val_i = sbp_i->valency; - Deltap_i = workspace->Deltap[i]; - Deltap_boc_i = workspace->Deltap_boc[i]; - start_i = Start_Index(i, bonds); - end_i = End_Index(i, bonds); - - for (pj = start_i; pj < end_i; ++pj) { - j = bonds->select.bond_list[pj].nbr; - type_j = system->my_atoms[j].type; - if (type_j < 0) continue; - bo_ij = &( bonds->select.bond_list[pj].bo_data ); - // fprintf( stderr, "\tj:%d - ubo: %8.3f\n", j+1, bo_ij->BO ); - - if (i < j || workspace->bond_mark[j] > 3) { - twbp = &( system->reax_param.tbp[type_i][type_j] ); - - if (twbp->ovc < 0.001 && twbp->v13cor < 0.001) { - bo_ij->C1dbo = 1.000000; - bo_ij->C2dbo = 0.000000; - bo_ij->C3dbo = 0.000000; - - bo_ij->C1dbopi = 1.000000; - bo_ij->C2dbopi = 0.000000; - bo_ij->C3dbopi = 0.000000; - bo_ij->C4dbopi = 0.000000; - - bo_ij->C1dbopi2 = 1.000000; - bo_ij->C2dbopi2 = 0.000000; - bo_ij->C3dbopi2 = 0.000000; - bo_ij->C4dbopi2 = 0.000000; - - } - else { - val_j = system->reax_param.sbp[type_j].valency; - Deltap_j = workspace->Deltap[j]; - Deltap_boc_j = workspace->Deltap_boc[j]; - - /* on page 1 */ - if (twbp->ovc >= 0.001) { - /* Correction for overcoordination */ - exp_p1i = exp( -p_boc1 * Deltap_i ); - exp_p2i = exp( -p_boc2 * Deltap_i ); - exp_p1j = exp( -p_boc1 * Deltap_j ); - exp_p2j = exp( -p_boc2 * Deltap_j ); - - f2 = exp_p1i + exp_p1j; - f3 = -1.0 / p_boc2 * log( 0.5 * ( exp_p2i + exp_p2j ) ); - f1 = 0.5 * ( ( val_i + f2 )/( val_i + f2 + f3 ) + - ( val_j + f2 )/( val_j + f2 + f3 ) ); - - temp = f2 + f3; - u1_ij = val_i + temp; - u1_ji = val_j + temp; - Cf1A_ij = 0.5 * f3 * (1.0 / SQR( u1_ij ) + - 1.0 / SQR( u1_ji )); - Cf1B_ij = -0.5 * (( u1_ij - f3 ) / SQR( u1_ij ) + - ( u1_ji - f3 ) / SQR( u1_ji )); - - Cf1_ij = 0.50 * ( -p_boc1 * exp_p1i / u1_ij - - ((val_i+f2) / SQR(u1_ij)) * - ( -p_boc1 * exp_p1i + - exp_p2i / ( exp_p2i + exp_p2j ) ) + - -p_boc1 * exp_p1i / u1_ji - - ((val_j+f2) / SQR(u1_ji)) * - ( -p_boc1 * exp_p1i + - exp_p2i / ( exp_p2i + exp_p2j ) )); - - - Cf1_ji = -Cf1A_ij * p_boc1 * exp_p1j + - Cf1B_ij * exp_p2j / ( exp_p2i + exp_p2j ); - - } - else { - /* No overcoordination correction! */ - f1 = 1.0; - Cf1_ij = Cf1_ji = 0.0; - } - - if (twbp->v13cor >= 0.001) { - /* Correction for 1-3 bond orders */ - exp_f4 =exp(-(twbp->p_boc4 * SQR( bo_ij->BO ) - - Deltap_boc_i) * twbp->p_boc3 + twbp->p_boc5); - exp_f5 =exp(-(twbp->p_boc4 * SQR( bo_ij->BO ) - - Deltap_boc_j) * twbp->p_boc3 + twbp->p_boc5); - - f4 = 1. / (1. + exp_f4); - f5 = 1. / (1. + exp_f5); - f4f5 = f4 * f5; - - /* Bond Order pages 8-9, derivative of f4 and f5 */ - Cf45_ij = -f4 * exp_f4; - Cf45_ji = -f5 * exp_f5; - } - else { - f4 = f5 = f4f5 = 1.0; - Cf45_ij = Cf45_ji = 0.0; - } - - /* Bond Order page 10, derivative of total bond order */ - A0_ij = f1 * f4f5; - A1_ij = -2 * twbp->p_boc3 * twbp->p_boc4 * bo_ij->BO * - (Cf45_ij + Cf45_ji); - A2_ij = Cf1_ij / f1 + twbp->p_boc3 * Cf45_ij; - A2_ji = Cf1_ji / f1 + twbp->p_boc3 * Cf45_ji; - A3_ij = A2_ij + Cf1_ij / f1; - A3_ji = A2_ji + Cf1_ji / f1; - - /* find corrected bond orders and their derivative coef */ - bo_ij->BO = bo_ij->BO * A0_ij; - bo_ij->BO_pi = bo_ij->BO_pi * A0_ij *f1; - bo_ij->BO_pi2= bo_ij->BO_pi2* A0_ij *f1; - bo_ij->BO_s = bo_ij->BO - ( bo_ij->BO_pi + bo_ij->BO_pi2 ); - - bo_ij->C1dbo = A0_ij + bo_ij->BO * A1_ij; - bo_ij->C2dbo = bo_ij->BO * A2_ij; - bo_ij->C3dbo = bo_ij->BO * A2_ji; - - bo_ij->C1dbopi = f1*f1*f4*f5; - bo_ij->C2dbopi = bo_ij->BO_pi * A1_ij; - bo_ij->C3dbopi = bo_ij->BO_pi * A3_ij; - bo_ij->C4dbopi = bo_ij->BO_pi * A3_ji; - - bo_ij->C1dbopi2 = f1*f1*f4*f5; - bo_ij->C2dbopi2 = bo_ij->BO_pi2 * A1_ij; - bo_ij->C3dbopi2 = bo_ij->BO_pi2 * A3_ij; - bo_ij->C4dbopi2 = bo_ij->BO_pi2 * A3_ji; - - } - - /* neglect bonds that are < 1e-10 */ - if (bo_ij->BO < 1e-10) - bo_ij->BO = 0.0; - if (bo_ij->BO_s < 1e-10) - bo_ij->BO_s = 0.0; - if (bo_ij->BO_pi < 1e-10) - bo_ij->BO_pi = 0.0; - if (bo_ij->BO_pi2 < 1e-10) - bo_ij->BO_pi2 = 0.0; - - workspace->total_bond_order[i] += bo_ij->BO; //now keeps total_BO - - } - else { - /* We only need to update bond orders from bo_ji - everything else is set in uncorrected_bo calculations */ - sym_index = bonds->select.bond_list[pj].sym_index; - bo_ji = &(bonds->select.bond_list[ sym_index ].bo_data); - bo_ij->BO = bo_ji->BO; - bo_ij->BO_s = bo_ji->BO_s; - bo_ij->BO_pi = bo_ji->BO_pi; - bo_ij->BO_pi2 = bo_ji->BO_pi2; - - workspace->total_bond_order[i] += bo_ij->BO;// now keeps total_BO - } - } - - } - - p_lp1 = system->reax_param.gp.l[15]; - for (j = 0; j < system->N; ++j) { - type_j = system->my_atoms[j].type; - if (type_j < 0) continue; - sbp_j = &(system->reax_param.sbp[ type_j ]); - - workspace->Delta[j] = workspace->total_bond_order[j] - sbp_j->valency; - workspace->Delta_e[j] = workspace->total_bond_order[j] - sbp_j->valency_e; - workspace->Delta_boc[j] = workspace->total_bond_order[j] - - sbp_j->valency_boc; - workspace->Delta_val[j] = workspace->total_bond_order[j] - - sbp_j->valency_val; - - workspace->vlpex[j] = workspace->Delta_e[j] - - 2.0 * (int)(workspace->Delta_e[j]/2.0); - explp1 = exp(-p_lp1 * SQR(2.0 + workspace->vlpex[j])); - workspace->nlp[j] = explp1 - (int)(workspace->Delta_e[j] / 2.0); - workspace->Delta_lp[j] = sbp_j->nlp_opt - workspace->nlp[j]; - workspace->Clp[j] = 2.0 * p_lp1 * explp1 * (2.0 + workspace->vlpex[j]); - workspace->dDelta_lp[j] = workspace->Clp[j]; - - if (sbp_j->mass > 21.0) { - workspace->nlp_temp[j] = 0.5 * (sbp_j->valency_e - sbp_j->valency); - workspace->Delta_lp_temp[j] = sbp_j->nlp_opt - workspace->nlp_temp[j]; - workspace->dDelta_lp_temp[j] = 0.; - } - else { - workspace->nlp_temp[j] = workspace->nlp[j]; - workspace->Delta_lp_temp[j] = sbp_j->nlp_opt - workspace->nlp_temp[j]; - workspace->dDelta_lp_temp[j] = workspace->Clp[j]; - } - - } - -} diff --git a/src/REAXFF/reaxc_bond_orders.h b/src/REAXFF/reaxc_bond_orders.h deleted file mode 100644 index 63550061d0..0000000000 --- a/src/REAXFF/reaxc_bond_orders.h +++ /dev/null @@ -1,47 +0,0 @@ -// clang-format off -/*---------------------------------------------------------------------- - PuReMD - Purdue ReaxFF Molecular Dynamics Program - - Copyright (2010) Purdue University - Hasan Metin Aktulga, hmaktulga@lbl.gov - Joseph Fogarty, jcfogart@mail.usf.edu - Sagar Pandit, pandit@usf.edu - Ananth Y Grama, ayg@cs.purdue.edu - - Please cite the related publication: - H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama, - "Parallel Reactive Molecular Dynamics: Numerical Methods and - Algorithmic Techniques", Parallel Computing, in press. - - This program is free software; you can redistribute it and/or - modify it under the terms of the GNU General Public License as - published by the Free Software Foundation; either version 2 of - the License, or (at your option) any later version. - - This program is distributed in the hope that it will be useful, - but WITHOUT ANY WARRANTY; without even the implied warranty of - MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. - See the GNU General Public License for more details: - . - ----------------------------------------------------------------------*/ - -#ifndef __BOND_ORDERS_H_ -#define __BOND_ORDERS_H_ - -#include "reaxc_types.h" - -typedef struct{ - double C1dbo, C2dbo, C3dbo; - double C1dbopi, C2dbopi, C3dbopi, C4dbopi; - double C1dbopi2, C2dbopi2, C3dbopi2, C4dbopi2; - double C1dDelta, C2dDelta, C3dDelta; -}dbond_coefficients; - -void Add_dBond_to_Forces( reax_system*, int, int, storage*, reax_list** ); -void Add_dBond_to_Forces_NPT( int, int, simulation_data*, - storage*, reax_list** ); -int BOp(storage*, reax_list*, double, int, int, far_neighbor_data*, - single_body_parameters*, single_body_parameters*, two_body_parameters*); -void BO( reax_system*, control_params*, simulation_data*, - storage*, reax_list**, output_controls* ); -#endif diff --git a/src/REAXFF/reaxc_bonds.cpp b/src/REAXFF/reaxc_bonds.cpp deleted file mode 100644 index 9ace195ee0..0000000000 --- a/src/REAXFF/reaxc_bonds.cpp +++ /dev/null @@ -1,138 +0,0 @@ -// clang-format off -/*---------------------------------------------------------------------- - PuReMD - Purdue ReaxFF Molecular Dynamics Program - - Copyright (2010) Purdue University - Hasan Metin Aktulga, hmaktulga@lbl.gov - Joseph Fogarty, jcfogart@mail.usf.edu - Sagar Pandit, pandit@usf.edu - Ananth Y Grama, ayg@cs.purdue.edu - - Please cite the related publication: - H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama, - "Parallel Reactive Molecular Dynamics: Numerical Methods and - Algorithmic Techniques", Parallel Computing, in press. - - This program is free software; you can redistribute it and/or - modify it under the terms of the GNU General Public License as - published by the Free Software Foundation; either version 2 of - the License, or (at your option) any later version. - - This program is distributed in the hope that it will be useful, - but WITHOUT ANY WARRANTY; without even the implied warranty of - MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. - See the GNU General Public License for more details: - . - ----------------------------------------------------------------------*/ - -#include "reaxc_bonds.h" -#include -#include "pair.h" -#include "reaxc_defs.h" -#include "reaxc_list.h" - -void Bonds( reax_system *system, control_params * /*control*/, - simulation_data *data, storage *workspace, reax_list **lists, - output_controls * /*out_control*/ ) -{ - int i, j, pj, natoms; - int start_i, end_i; - int type_i, type_j; - double ebond, pow_BOs_be2, exp_be12, CEbo; - double gp3, gp4, gp7, gp10, gp37; - double exphu, exphua1, exphub1, exphuov, hulpov, estriph; - double decobdbo, decobdboua, decobdboub; - single_body_parameters *sbp_i, *sbp_j; - two_body_parameters *twbp; - bond_order_data *bo_ij; - reax_list *bonds; - - bonds = (*lists) + BONDS; - gp3 = system->reax_param.gp.l[3]; - gp4 = system->reax_param.gp.l[4]; - gp7 = system->reax_param.gp.l[7]; - gp10 = system->reax_param.gp.l[10]; - gp37 = (int) system->reax_param.gp.l[37]; - natoms = system->n; - - for (i = 0; i < natoms; ++i) { - start_i = Start_Index(i, bonds); - end_i = End_Index(i, bonds); - - for (pj = start_i; pj < end_i; ++pj) { - j = bonds->select.bond_list[pj].nbr; - - if (system->my_atoms[i].orig_id > system->my_atoms[j].orig_id) - continue; - if (system->my_atoms[i].orig_id == system->my_atoms[j].orig_id) { - if (system->my_atoms[j].x[2] < system->my_atoms[i].x[2]) continue; - if (system->my_atoms[j].x[2] == system->my_atoms[i].x[2] && - system->my_atoms[j].x[1] < system->my_atoms[i].x[1]) continue; - if (system->my_atoms[j].x[2] == system->my_atoms[i].x[2] && - system->my_atoms[j].x[1] == system->my_atoms[i].x[1] && - system->my_atoms[j].x[0] < system->my_atoms[i].x[0]) continue; - } - - /* set the pointers */ - type_i = system->my_atoms[i].type; - type_j = system->my_atoms[j].type; - sbp_i = &( system->reax_param.sbp[type_i] ); - sbp_j = &( system->reax_param.sbp[type_j] ); - twbp = &( system->reax_param.tbp[type_i][type_j] ); - bo_ij = &( bonds->select.bond_list[pj].bo_data ); - - /* calculate the constants */ - if (bo_ij->BO_s == 0.0) pow_BOs_be2 = 0.0; - else pow_BOs_be2 = pow( bo_ij->BO_s, twbp->p_be2 ); - exp_be12 = exp( twbp->p_be1 * ( 1.0 - pow_BOs_be2 ) ); - CEbo = -twbp->De_s * exp_be12 * - ( 1.0 - twbp->p_be1 * twbp->p_be2 * pow_BOs_be2 ); - - /* calculate the Bond Energy */ - data->my_en.e_bond += ebond = - -twbp->De_s * bo_ij->BO_s * exp_be12 - -twbp->De_p * bo_ij->BO_pi - -twbp->De_pp * bo_ij->BO_pi2; - - /* tally into per-atom energy */ - if (system->pair_ptr->evflag) - system->pair_ptr->ev_tally(i,j,natoms,1,ebond,0.0,0.0,0.0,0.0,0.0); - - /* calculate derivatives of Bond Orders */ - bo_ij->Cdbo += CEbo; - bo_ij->Cdbopi -= (CEbo + twbp->De_p); - bo_ij->Cdbopi2 -= (CEbo + twbp->De_pp); - - /* Stabilisation terminal triple bond */ - if (bo_ij->BO >= 1.00) { - if ( gp37 == 2 || - (sbp_i->mass == 12.0000 && sbp_j->mass == 15.9990) || - (sbp_j->mass == 12.0000 && sbp_i->mass == 15.9990)) { - exphu = exp( -gp7 * SQR(bo_ij->BO - 2.50) ); - exphua1 = exp(-gp3 * (workspace->total_bond_order[i]-bo_ij->BO)); - exphub1 = exp(-gp3 * (workspace->total_bond_order[j]-bo_ij->BO)); - exphuov = exp(gp4 * (workspace->Delta[i] + workspace->Delta[j])); - hulpov = 1.0 / (1.0 + 25.0 * exphuov); - - estriph = gp10 * exphu * hulpov * (exphua1 + exphub1); - data->my_en.e_bond += estriph; - - decobdbo = gp10 * exphu * hulpov * (exphua1 + exphub1) * - ( gp3 - 2.0 * gp7 * (bo_ij->BO-2.50) ); - decobdboua = -gp10 * exphu * hulpov * - (gp3*exphua1 + 25.0*gp4*exphuov*hulpov*(exphua1+exphub1)); - decobdboub = -gp10 * exphu * hulpov * - (gp3*exphub1 + 25.0*gp4*exphuov*hulpov*(exphua1+exphub1)); - - /* tally into per-atom energy */ - if (system->pair_ptr->evflag) - system->pair_ptr->ev_tally(i,j,natoms,1,estriph,0.0,0.0,0.0,0.0,0.0); - - bo_ij->Cdbo += decobdbo; - workspace->CdDelta[i] += decobdboua; - workspace->CdDelta[j] += decobdboub; - } - } - } - } -} diff --git a/src/REAXFF/reaxc_bonds.h b/src/REAXFF/reaxc_bonds.h deleted file mode 100644 index 49a869c766..0000000000 --- a/src/REAXFF/reaxc_bonds.h +++ /dev/null @@ -1,35 +0,0 @@ -// clang-format off -/*---------------------------------------------------------------------- - PuReMD - Purdue ReaxFF Molecular Dynamics Program - - Copyright (2010) Purdue University - Hasan Metin Aktulga, hmaktulga@lbl.gov - Joseph Fogarty, jcfogart@mail.usf.edu - Sagar Pandit, pandit@usf.edu - Ananth Y Grama, ayg@cs.purdue.edu - - Please cite the related publication: - H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama, - "Parallel Reactive Molecular Dynamics: Numerical Methods and - Algorithmic Techniques", Parallel Computing, in press. - - This program is free software; you can redistribute it and/or - modify it under the terms of the GNU General Public License as - published by the Free Software Foundation; either version 2 of - the License, or (at your option) any later version. - - This program is distributed in the hope that it will be useful, - but WITHOUT ANY WARRANTY; without even the implied warranty of - MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. - See the GNU General Public License for more details: - . - ----------------------------------------------------------------------*/ - -#ifndef __BONDS_H_ -#define __BONDS_H_ - -#include "reaxc_types.h" - -void Bonds( reax_system*, control_params*, simulation_data*, - storage*, reax_list**, output_controls* ); -#endif diff --git a/src/REAXFF/reaxc_control.cpp b/src/REAXFF/reaxc_control.cpp deleted file mode 100644 index af24d393d8..0000000000 --- a/src/REAXFF/reaxc_control.cpp +++ /dev/null @@ -1,391 +0,0 @@ -// clang-format off -/*---------------------------------------------------------------------- - PuReMD - Purdue ReaxFF Molecular Dynamics Program - - Copyright (2010) Purdue University - Hasan Metin Aktulga, hmaktulga@lbl.gov - Joseph Fogarty, jcfogart@mail.usf.edu - Sagar Pandit, pandit@usf.edu - Ananth Y Grama, ayg@cs.purdue.edu - - Please cite the related publication: - H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama, - "Parallel Reactive Molecular Dynamics: Numerical Methods and - Algorithmic Techniques", Parallel Computing, in press. - - This program is free software; you can redistribute it and/or - modify it under the terms of the GNU General Public License as - published by the Free Software Foundation; either version 2 of - the License, or (at your option) any later version. - - This program is distributed in the hope that it will be useful, - but WITHOUT ANY WARRANTY; without even the implied warranty of - MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. - See the GNU General Public License for more details: - . - ----------------------------------------------------------------------*/ - -#include "reaxc_control.h" -#include -#include -#include "reaxc_defs.h" -#include "reaxc_tool_box.h" - -#include "error.h" - -char Read_Control_File( char *control_file, control_params* control, - output_controls *out_control ) -{ - FILE *fp; - char *s, **tmp; - int i,ival; - double val; - - /* open control file */ - if ((fp = fopen( control_file, "r" ) ) == nullptr) { - control->error_ptr->all(FLERR, "The control file cannot be opened"); - } - - /* assign default values */ - strcpy( control->sim_name, "simulate" ); - control->ensemble = NVE; - control->nsteps = 0; - control->dt = 0.25; - control->nprocs = 1; - control->nthreads = 1; - control->procs_by_dim[0] = 1; - control->procs_by_dim[1] = 1; - control->procs_by_dim[2] = 1; - control->geo_format = 1; - - control->restart = 0; - out_control->restart_format = WRITE_BINARY; - out_control->restart_freq = 0; - control->reposition_atoms = 0; - control->restrict_bonds = 0; - control->remove_CoM_vel = 25; - out_control->debug_level = 0; - out_control->energy_update_freq = 0; - - control->reneighbor = 1; - control->vlist_cut = control->nonb_cut; - control->bond_cut = 5.0; - control->bg_cut = 0.3; - control->thb_cut = 0.001; - control->thb_cutsq = 0.00001; - control->hbond_cut = 7.5; - - control->tabulate = 0; - - control->qeq_freq = 1; - control->q_err = 1e-6; - control->refactor = 100; - control->droptol = 1e-2;; - - control->T_init = 0.; - control->T_final = 300.; - control->Tau_T = 500.0; - control->T_mode = 0; - control->T_rate = 1.; - control->T_freq = 1.; - - control->P[0] = control->P[1] = control->P[2] = 0.000101325; - control->Tau_P[0] = control->Tau_P[1] = control->Tau_P[2] = 500.0; - control->Tau_PT[0] = control->Tau_PT[1] = control->Tau_PT[2] = 500.0; - control->compressibility = 1.0; - control->press_mode = 0; - control->virial = 0; - - out_control->write_steps = 0; - out_control->traj_compress = 0; - out_control->traj_method = REG_TRAJ; - strcpy( out_control->traj_title, "default_title" ); - out_control->atom_info = 0; - out_control->bond_info = 0; - out_control->angle_info = 0; - - control->molecular_analysis = 0; - control->dipole_anal = 0; - control->freq_dipole_anal = 0; - control->diffusion_coef = 0; - control->freq_diffusion_coef = 0; - control->restrict_type = 0; - - /* memory allocations */ - s = (char*) malloc(sizeof(char)*MAX_LINE); - tmp = (char**) malloc(sizeof(char*)*MAX_TOKENS); - for (i=0; i < MAX_TOKENS; i++) - tmp[i] = (char*) malloc(sizeof(char)*MAX_LINE); - - /* read control parameters file */ - while (!feof(fp)) { - fgets( s, MAX_LINE, fp ); - Tokenize( s, &tmp ); - - if (strcmp(tmp[0], "simulation_name") == 0) { - strcpy( control->sim_name, tmp[1] ); - } - else if (strcmp(tmp[0], "ensemble_type") == 0) { - ival = atoi(tmp[1]); - control->ensemble = ival; - if (ival == iNPT || ival ==sNPT || ival == NPT) - control->virial = 1; - } - else if (strcmp(tmp[0], "nsteps") == 0) { - ival = atoi(tmp[1]); - control->nsteps = ival; - } - else if ( strcmp(tmp[0], "dt") == 0) { - val = atof(tmp[1]); - control->dt = val * 1.e-3; // convert dt from fs to ps! - } - else if (strcmp(tmp[0], "proc_by_dim") == 0) { - ival = atoi(tmp[1]); - control->procs_by_dim[0] = ival; - ival = atoi(tmp[2]); - control->procs_by_dim[1] = ival; - ival = atoi(tmp[3]); - control->procs_by_dim[2] = ival; - - control->nprocs = control->procs_by_dim[0]*control->procs_by_dim[1]* - control->procs_by_dim[2]; - } - else if (strcmp(tmp[0], "random_vel") == 0) { - ival = atoi(tmp[1]); - control->random_vel = ival; - } - else if (strcmp(tmp[0], "restart_format") == 0) { - ival = atoi(tmp[1]); - out_control->restart_format = ival; - } - else if (strcmp(tmp[0], "restart_freq") == 0) { - ival = atoi(tmp[1]); - out_control->restart_freq = ival; - } - else if (strcmp(tmp[0], "reposition_atoms") == 0) { - ival = atoi(tmp[1]); - control->reposition_atoms = ival; - } - else if (strcmp(tmp[0], "restrict_bonds") == 0) { - ival = atoi( tmp[1] ); - control->restrict_bonds = ival; - } - else if (strcmp(tmp[0], "remove_CoM_vel") == 0) { - ival = atoi(tmp[1]); - control->remove_CoM_vel = ival; - } - else if (strcmp(tmp[0], "debug_level") == 0) { - ival = atoi(tmp[1]); - out_control->debug_level = ival; - } - else if (strcmp(tmp[0], "energy_update_freq") == 0) { - ival = atoi(tmp[1]); - out_control->energy_update_freq = ival; - } - else if (strcmp(tmp[0], "reneighbor") == 0) { - ival = atoi( tmp[1] ); - control->reneighbor = ival; - } - else if (strcmp(tmp[0], "vlist_buffer") == 0) { - val = atof(tmp[1]); - control->vlist_cut= val + control->nonb_cut; - } - else if (strcmp(tmp[0], "nbrhood_cutoff") == 0) { - val = atof(tmp[1]); - control->bond_cut = val; - } - else if (strcmp(tmp[0], "bond_graph_cutoff") == 0) { - val = atof(tmp[1]); - control->bg_cut = val; - } - else if (strcmp(tmp[0], "thb_cutoff") == 0) { - val = atof(tmp[1]); - control->thb_cut = val; - } - else if (strcmp(tmp[0], "thb_cutoff_sq") == 0) { - val = atof(tmp[1]); - control->thb_cutsq = val; - } - else if (strcmp(tmp[0], "hbond_cutoff") == 0) { - val = atof( tmp[1] ); - control->hbond_cut = val; - } - else if (strcmp(tmp[0], "ghost_cutoff") == 0) { - val = atof(tmp[1]); - control->user_ghost_cut = val; - } - else if (strcmp(tmp[0], "tabulate_long_range") == 0) { - ival = atoi( tmp[1] ); - control->tabulate = ival; - } - else if (strcmp(tmp[0], "qeq_freq") == 0) { - ival = atoi( tmp[1] ); - control->qeq_freq = ival; - } - else if (strcmp(tmp[0], "q_err") == 0) { - val = atof( tmp[1] ); - control->q_err = val; - } - else if (strcmp(tmp[0], "ilu_refactor") == 0) { - ival = atoi( tmp[1] ); - control->refactor = ival; - } - else if (strcmp(tmp[0], "ilu_droptol") == 0) { - val = atof( tmp[1] ); - control->droptol = val; - } - else if (strcmp(tmp[0], "temp_init") == 0) { - val = atof(tmp[1]); - control->T_init = val; - - if (control->T_init < 0.1) - control->T_init = 0.1; - } - else if (strcmp(tmp[0], "temp_final") == 0) { - val = atof(tmp[1]); - control->T_final = val; - - if (control->T_final < 0.1) - control->T_final = 0.1; - } - else if (strcmp(tmp[0], "t_mass") == 0) { - val = atof(tmp[1]); - control->Tau_T = val * 1.e-3; // convert t_mass from fs to ps - } - else if (strcmp(tmp[0], "t_mode") == 0) { - ival = atoi(tmp[1]); - control->T_mode = ival; - } - else if (strcmp(tmp[0], "t_rate") == 0) { - val = atof(tmp[1]); - control->T_rate = val; - } - else if (strcmp(tmp[0], "t_freq") == 0) { - val = atof(tmp[1]); - control->T_freq = val; - } - else if (strcmp(tmp[0], "pressure") == 0) { - if (control->ensemble == iNPT) { - control->P[0] = control->P[1] = control->P[2] = atof(tmp[1]); - } - else if (control->ensemble == sNPT) { - control->P[0] = atof(tmp[1]); - control->P[1] = atof(tmp[2]); - control->P[2] = atof(tmp[3]); - } - } - else if (strcmp(tmp[0], "p_mass") == 0) { - // convert p_mass from fs to ps - if (control->ensemble == iNPT) { - control->Tau_P[0] = control->Tau_P[1] = control->Tau_P[2] = - atof(tmp[1]) * 1.e-3; - } - else if (control->ensemble == sNPT) { - control->Tau_P[0] = atof(tmp[1]) * 1.e-3; - control->Tau_P[1] = atof(tmp[2]) * 1.e-3; - control->Tau_P[2] = atof(tmp[3]) * 1.e-3; - } - } - else if (strcmp(tmp[0], "pt_mass") == 0) { - val = atof(tmp[1]); - control->Tau_PT[0] = control->Tau_PT[1] = control->Tau_PT[2] = - val * 1.e-3; // convert pt_mass from fs to ps - } - else if (strcmp(tmp[0], "compress") == 0) { - val = atof(tmp[1]); - control->compressibility = val; - } - else if (strcmp(tmp[0], "press_mode") == 0) { - ival = atoi(tmp[1]); - control->press_mode = ival; - } - else if (strcmp(tmp[0], "geo_format") == 0) { - ival = atoi( tmp[1] ); - control->geo_format = ival; - } - else if (strcmp(tmp[0], "write_freq") == 0) { - ival = atoi(tmp[1]); - out_control->write_steps = ival; - } - else if (strcmp(tmp[0], "traj_compress") == 0) { - ival = atoi(tmp[1]); - out_control->traj_compress = ival; - } - else if (strcmp(tmp[0], "traj_method") == 0) { - ival = atoi(tmp[1]); - out_control->traj_method = ival; - } - else if (strcmp(tmp[0], "traj_title") == 0) { - strcpy( out_control->traj_title, tmp[1] ); - } - else if (strcmp(tmp[0], "atom_info") == 0) { - ival = atoi(tmp[1]); - out_control->atom_info += ival * 4; - } - else if (strcmp(tmp[0], "atom_velocities") == 0) { - ival = atoi(tmp[1]); - out_control->atom_info += ival * 2; - } - else if (strcmp(tmp[0], "atom_forces") == 0) { - ival = atoi(tmp[1]); - out_control->atom_info += ival * 1; - } - else if (strcmp(tmp[0], "bond_info") == 0) { - ival = atoi(tmp[1]); - out_control->bond_info = ival; - } - else if (strcmp(tmp[0], "angle_info") == 0) { - ival = atoi(tmp[1]); - out_control->angle_info = ival; - } - else if (strcmp(tmp[0], "molecular_analysis") == 0) { - ival = atoi(tmp[1]); - control->molecular_analysis = ival; - } - else if (strcmp(tmp[0], "ignore") == 0) { - control->num_ignored = atoi(tmp[1]); - for (i = 0; i < control->num_ignored; ++i) - control->ignore[atoi(tmp[i+2])] = 1; - } - else if (strcmp(tmp[0], "dipole_anal") == 0) { - ival = atoi(tmp[1]); - control->dipole_anal = ival; - } - else if (strcmp(tmp[0], "freq_dipole_anal") == 0) { - ival = atoi(tmp[1]); - control->freq_dipole_anal = ival; - } - else if (strcmp(tmp[0], "diffusion_coef") == 0) { - ival = atoi(tmp[1]); - control->diffusion_coef = ival; - } - else if (strcmp(tmp[0], "freq_diffusion_coef") == 0) { - ival = atoi(tmp[1]); - control->freq_diffusion_coef = ival; - } - else if (strcmp(tmp[0], "restrict_type") == 0) { - ival = atoi(tmp[1]); - control->restrict_type = ival; - } - else { - char errmsg[128]; - snprintf(errmsg,128,"Unknown parameter %s in the control file", tmp[0]); - control->error_ptr->all(FLERR, errmsg); - } - } - - /* determine target T */ - if (control->T_mode == 0) - control->T = control->T_final; - else control->T = control->T_init; - - /* free memory allocations at the top */ - for (i = 0; i < MAX_TOKENS; i++) - free( tmp[i] ); - free( tmp ); - free( s ); - - fclose(fp); - - return REAXC_SUCCESS; -} diff --git a/src/REAXFF/reaxc_control.h b/src/REAXFF/reaxc_control.h deleted file mode 100644 index 9c818b0554..0000000000 --- a/src/REAXFF/reaxc_control.h +++ /dev/null @@ -1,35 +0,0 @@ -// clang-format off -/*---------------------------------------------------------------------- - PuReMD - Purdue ReaxFF Molecular Dynamics Program - - Copyright (2010) Purdue University - Hasan Metin Aktulga, hmaktulga@lbl.gov - Joseph Fogarty, jcfogart@mail.usf.edu - Sagar Pandit, pandit@usf.edu - Ananth Y Grama, ayg@cs.purdue.edu - - Please cite the related publication: - H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama, - "Parallel Reactive Molecular Dynamics: Numerical Methods and - Algorithmic Techniques", Parallel Computing, in press. - - This program is free software; you can redistribute it and/or - modify it under the terms of the GNU General Public License as - published by the Free Software Foundation; either version 2 of - the License, or (at your option) any later version. - - This program is distributed in the hope that it will be useful, - but WITHOUT ANY WARRANTY; without even the implied warranty of - MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. - See the GNU General Public License for more details: - . - ----------------------------------------------------------------------*/ - -#ifndef __CONTROL_H_ -#define __CONTROL_H_ - -#include "reaxc_types.h" - -char Read_Control_File( char*, control_params*, output_controls* ); - -#endif diff --git a/src/REAXFF/reaxc_defs.h b/src/REAXFF/reaxc_defs.h deleted file mode 100644 index a98e5b5300..0000000000 --- a/src/REAXFF/reaxc_defs.h +++ /dev/null @@ -1,155 +0,0 @@ -// clang-format off - - -/*---------------------------------------------------------------------- - PuReMD - Purdue ReaxFF Molecular Dynamics Program - - Copyright (2010) Purdue University - Hasan Metin Aktulga, hmaktulga@lbl.gov - Joseph Fogarty, jcfogart@mail.usf.edu - Sagar Pandit, pandit@usf.edu - Ananth Y Grama, ayg@cs.purdue.edu - - Please cite the related publication: - H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama, - "Parallel Reactive Molecular Dynamics: Numerical Methods and - Algorithmic Techniques", Parallel Computing, in press. - - This program is free software; you can redistribute it and/or - modify it under the terms of the GNU General Public License as - published by the Free Software Foundation; either version 2 of - the License, or (at your option) any later version. - - This program is distributed in the hope that it will be useful, - but WITHOUT ANY WARRANTY; without even the implied warranty of - MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. - See the GNU General Public License for more details: - . - ----------------------------------------------------------------------*/ - -#ifndef REAX_DEFS_H -#define REAX_DEFS_H - -#if defined(__IBMC__) -#define inline __inline__ -#endif /*IBMC*/ - -#ifndef REAXC_SUCCESS -#define REAXC_SUCCESS 1 -#endif -#ifndef FAILURE -#define FAILURE 0 -#endif -#ifndef TRUE -#define TRUE 1 -#endif -#ifndef FALSE -#define FALSE 0 -#endif - -#define SQR(x) ((x)*(x)) -#define CUBE(x) ((x)*(x)*(x)) -#define DEG2RAD(a) ((a)*constPI/180.0) -#define RAD2DEG(a) ((a)*180.0/constPI) -// #define MAX(x,y) (((x) > (y)) ? (x) : (y)) -// #define MIN(x,y) (((x) < (y)) ? (x) : (y)) -#define MAX3(x,y,z) MAX( MAX(x,y), z) - -#define constPI 3.14159265 -#define C_ele 332.06371 -//#define K_B 503.398008 // kcal/mol/K -#define K_B 0.831687 // amu A^2 / ps^2 / K -#define F_CONV 1e6 / 48.88821291 / 48.88821291 // --> amu A / ps^2 -#define E_CONV 0.002391 // amu A^2 / ps^2 --> kcal/mol -#define EV_to_KCALpMOL 14.400000 // ElectronVolt --> KCAL per MOLe -#define KCALpMOL_to_EV 23.02 // 23.060549 //KCAL per MOLe --> ElectronVolt -#define ECxA_to_DEBYE 4.803204 // elem. charge * Ang -> debye -#define CAL_to_JOULES 4.184000 // CALories --> JOULES -#define JOULES_to_CAL 1/4.184000 // JOULES --> CALories -#define AMU_to_GRAM 1.6605e-24 -#define ANG_to_CM 1e-8 -#define AVOGNR 6.0221367e23 -#define P_CONV 1e-24 * AVOGNR * JOULES_to_CAL - -#define MAX_STR 1024 -#define MAX_LINE 1024 -#define MAX_TOKENS 1024 -#define MAX_TOKEN_LEN 1024 - -#define NUM_INTRS 10 -#define ALMOST_ZERO 1e-10 -#define NEG_INF -1e10 -#define NO_BOND 1e-3 // 0.001 -#define HB_THRESHOLD 1e-2 // 0.01 - -#define REAX_MIN_CAP 50 -#define REAX_MIN_NBRS 100 -#define MIN_HENTRIES 100 -#define MAX_BONDS 30 -#define MIN_BONDS 25 -#define REAX_MIN_HBONDS 25 -#define MIN_3BODIES 1000 -#define MIN_GCELL_POPL 50 -#define MIN_SEND 100 -#define REAX_SAFE_ZONE 1.2 -#define REAX_SAFER_ZONE 1.4 -#define DANGER_ZONE 0.90 -#define LOOSE_ZONE 0.75 -#define MAX_3BODY_PARAM 5 -#define MAX_4BODY_PARAM 5 - -#define MAX_dV 1.01 -#define MIN_dV 0.99 -#define MAX_dT 4.00 -#define MIN_dT 0.00 - -#define MASTER_NODE 0 -#define MAX_NBRS 6 //27 -#define MYSELF 13 // encoding of relative coordinate (0,0,0) - -#define MAX_ITR 10 -#define RESTART 30 - -#define MAX_BOND 20 - -#define MAXREAXBOND 24 /* used in fix_reaxc_bonds.cpp and pair_reaxc.cpp */ -#define MAXSPECBOND 24 /* used in fix_reaxc_species.cpp and pair_reaxc.cpp */ - -/******************* ENUMERATIONS *************************/ -enum geo_formats { CUSTOM, PDB, ASCII_RESTART, BINARY_RESTART, GF_N }; - -enum restart_formats { WRITE_ASCII, WRITE_BINARY, RF_N }; - -enum ensembles { NVE, bNVT, nhNVT, sNPT, iNPT, NPT, ens_N }; - -enum lists { BONDS, OLD_BONDS, THREE_BODIES, - HBONDS, FAR_NBRS, DBOS, DDELTAS, LIST_N }; - -enum interactions { TYP_VOID, TYP_BOND, TYP_THREE_BODY, - TYP_HBOND, TYP_FAR_NEIGHBOR, TYP_DBO, TYP_DDELTA, TYP_N }; - -enum message_tags { INIT, UPDATE, BNDRY, UPDATE_BNDRY, - EXC_VEC1, EXC_VEC2, DIST_RVEC2, COLL_RVEC2, - DIST_RVECS, COLL_RVECS, INIT_DESCS, ATOM_LINES, - BOND_LINES, ANGLE_LINES, RESTART_ATOMS, TAGS_N }; - -enum errors { FILE_NOT_FOUND = -10, UNKNOWN_ATOM_TYPE = -11, - CANNOT_OPEN_FILE = -12, CANNOT_INITIALIZE = -13, - INSUFFICIENT_MEMORY = -14, UNKNOWN_OPTION = -15, - INVALID_INPUT = -16, INVALID_GEO = -17 }; - -enum exchanges { NONE, NEAR_EXCH, FULL_EXCH }; - -enum gcell_types { NO_NBRS=0, NEAR_ONLY=1, HBOND_ONLY=2, FAR_ONLY=4, - NEAR_HBOND=3, NEAR_FAR=5, HBOND_FAR=6, FULL_NBRS=7, - NATIVE=8 }; - -enum atoms { C_ATOM = 0, H_ATOM = 1, O_ATOM = 2, N_ATOM = 3, - S_ATOM = 4, SI_ATOM = 5, GE_ATOM = 6, X_ATOM = 7 }; - -enum traj_methods { REG_TRAJ, MPI_TRAJ, TF_N }; - -enum molecules { UNKNOWN, WATER }; - - -#endif diff --git a/src/REAXFF/reaxc_ffield.cpp b/src/REAXFF/reaxc_ffield.cpp deleted file mode 100644 index 0a3db31fc3..0000000000 --- a/src/REAXFF/reaxc_ffield.cpp +++ /dev/null @@ -1,740 +0,0 @@ -// clang-format off -/*---------------------------------------------------------------------- - PuReMD - Purdue ReaxFF Molecular Dynamics Program - - Copyright (2010) Purdue University - Hasan Metin Aktulga, hmaktulga@lbl.gov - Joseph Fogarty, jcfogart@mail.usf.edu - Sagar Pandit, pandit@usf.edu - Ananth Y Grama, ayg@cs.purdue.edu - - Please cite the related publication: - H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama, - "Parallel Reactive Molecular Dynamics: Numerical Methods and - Algorithmic Techniques", Parallel Computing, in press. - - This program is free software; you can redistribute it and/or - modify it under the terms of the GNU General Public License as - published by the Free Software Foundation; either version 2 of - the License, or (at your option) any later version. - - This program is distributed in the hope that it will be useful, - but WITHOUT ANY WARRANTY; without even the implied warranty of - MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. - See the GNU General Public License for more details: - . - ----------------------------------------------------------------------*/ - -#include "reaxc_ffield.h" -#include -#include -#include -#include -#include -#include "reaxc_defs.h" -#include "error.h" -#include "reaxc_tool_box.h" - -char Read_Force_Field( FILE *fp, reax_interaction *reax, - control_params *control ) -{ - char *s; - char **tmp; - char ****tor_flag; - int c, i, j, k, l, m, n, o, p, cnt; - int lgflag = control->lgflag; - int errorflag = 1; - double val; - int me = control->me; - - s = (char*) malloc(sizeof(char)*MAX_LINE); - tmp = (char**) malloc(sizeof(char*)*MAX_TOKENS); - for (i=0; i < MAX_TOKENS; i++) - tmp[i] = (char*) malloc(sizeof(char)*MAX_TOKEN_LEN); - - /* reading first header comment */ - fgets( s, MAX_LINE, fp ); - - /* line 2 is number of global parameters */ - fgets( s, MAX_LINE, fp ); - c = Tokenize( s, &tmp ); - - /* reading the number of global parameters */ - n = atoi(tmp[0]); - if (n < 1) { - if (me == 0) - control->error_ptr->warning( FLERR, "Number of globals in ffield file is 0. The file will not be read." ); - fclose(fp); - free(s); - free(tmp); - return 1; - } - - reax->gp.n_global = n; - reax->gp.l = (double*) malloc(sizeof(double)*n); - - /* see reax_types.h for mapping between l[i] and the lambdas used in ff */ - for (i=0; i < n; i++) { - fgets(s,MAX_LINE,fp); - c = Tokenize(s,&tmp); - - val = (double) atof(tmp[0]); - reax->gp.l[i] = val; - } - - control->bo_cut = 0.01 * reax->gp.l[29]; - control->nonb_low = reax->gp.l[11]; - control->nonb_cut = reax->gp.l[12]; - - /* next line is number of atom types and some comments */ - fgets( s, MAX_LINE, fp ); - c = Tokenize( s, &tmp ); - reax->num_atom_types = atoi(tmp[0]); - - /* 3 lines of comments */ - fgets(s,MAX_LINE,fp); - fgets(s,MAX_LINE,fp); - fgets(s,MAX_LINE,fp); - - /* Allocating structures in reax_interaction */ - reax->sbp = (single_body_parameters*) - scalloc(control->error_ptr, reax->num_atom_types, sizeof(single_body_parameters), "sbp"); - reax->tbp = (two_body_parameters**) - scalloc(control->error_ptr, reax->num_atom_types, sizeof(two_body_parameters*), "tbp"); - reax->thbp= (three_body_header***) - scalloc(control->error_ptr, reax->num_atom_types, sizeof(three_body_header**), "thbp"); - reax->hbp = (hbond_parameters***) - scalloc(control->error_ptr, reax->num_atom_types, sizeof(hbond_parameters**), "hbp"); - reax->fbp = (four_body_header****) - scalloc(control->error_ptr, reax->num_atom_types, sizeof(four_body_header***), "fbp"); - tor_flag = (char****) - scalloc(control->error_ptr, reax->num_atom_types, sizeof(char***), "tor_flag"); - - for (i = 0; i < reax->num_atom_types; i++) { - reax->tbp[i] = (two_body_parameters*) - scalloc(control->error_ptr, reax->num_atom_types, sizeof(two_body_parameters), "tbp[i]"); - reax->thbp[i]= (three_body_header**) - scalloc(control->error_ptr, reax->num_atom_types, sizeof(three_body_header*), "thbp[i]"); - reax->hbp[i] = (hbond_parameters**) - scalloc(control->error_ptr, reax->num_atom_types, sizeof(hbond_parameters*), "hbp[i]"); - reax->fbp[i] = (four_body_header***) - scalloc(control->error_ptr, reax->num_atom_types, sizeof(four_body_header**), "fbp[i]"); - tor_flag[i] = (char***) - scalloc(control->error_ptr, reax->num_atom_types, sizeof(char**), "tor_flag[i]"); - - for (j = 0; j < reax->num_atom_types; j++) { - reax->thbp[i][j]= (three_body_header*) - scalloc(control->error_ptr, reax->num_atom_types, sizeof(three_body_header), "thbp[i,j]"); - reax->hbp[i][j] = (hbond_parameters*) - scalloc(control->error_ptr, reax->num_atom_types, sizeof(hbond_parameters), "hbp[i,j]"); - reax->fbp[i][j] = (four_body_header**) - scalloc(control->error_ptr, reax->num_atom_types, sizeof(four_body_header*), "fbp[i,j]"); - tor_flag[i][j] = (char**) - scalloc(control->error_ptr, reax->num_atom_types, sizeof(char*), "tor_flag[i,j]"); - - for (k=0; k < reax->num_atom_types; k++) { - reax->fbp[i][j][k] = (four_body_header*) - scalloc(control->error_ptr, reax->num_atom_types, sizeof(four_body_header), "fbp[i,j,k]"); - tor_flag[i][j][k] = (char*) - scalloc(control->error_ptr, reax->num_atom_types, sizeof(char), "tor_flag[i,j,k]"); - } - } - } - - reax->gp.vdw_type = 0; - - char errmsg[1024]; - - for (i = 0; i < reax->num_atom_types; i++) { - /* line one */ - fgets( s, MAX_LINE, fp ); - c = Tokenize( s, &tmp ); - - /* Sanity checks */ - if (c == 2 && !lgflag) - control->error_ptr->all(FLERR, "Force field file requires using 'lgvdw yes'"); - - if (c < 9) { - snprintf (errmsg, 1024, "Missing parameter(s) in line %s", s); - control->error_ptr->all(FLERR, errmsg); - } - - for (j = 0; j < (int)(strlen(tmp[0])); ++j) - reax->sbp[i].name[j] = toupper( tmp[0][j] ); - - val = atof(tmp[1]); reax->sbp[i].r_s = val; - val = atof(tmp[2]); reax->sbp[i].valency = val; - val = atof(tmp[3]); reax->sbp[i].mass = val; - val = atof(tmp[4]); reax->sbp[i].r_vdw = val; - val = atof(tmp[5]); reax->sbp[i].epsilon = val; - val = atof(tmp[6]); reax->sbp[i].gamma = val; - val = atof(tmp[7]); reax->sbp[i].r_pi = val; - val = atof(tmp[8]); reax->sbp[i].valency_e = val; - reax->sbp[i].nlp_opt = 0.5 * (reax->sbp[i].valency_e-reax->sbp[i].valency); - - /* line two */ - fgets( s, MAX_LINE, fp ); - c = Tokenize( s, &tmp ); - - /* Sanity check */ - if (c < 8) { - snprintf (errmsg, 1024, "Missing parameter(s) in line %s", s); - control->error_ptr->all(FLERR, errmsg); - } - - val = atof(tmp[0]); reax->sbp[i].alpha = val; - val = atof(tmp[1]); reax->sbp[i].gamma_w = val; - val = atof(tmp[2]); reax->sbp[i].valency_boc= val; - val = atof(tmp[3]); reax->sbp[i].p_ovun5 = val; - val = atof(tmp[4]); - val = atof(tmp[5]); reax->sbp[i].chi = val; - val = atof(tmp[6]); reax->sbp[i].eta = 2.0 * val; - val = atof(tmp[7]); reax->sbp[i].p_hbond = (int) val; - - /* line 3 */ - fgets( s, MAX_LINE, fp ); - c = Tokenize( s, &tmp ); - - /* Sanity check */ - if (c < 8) { - snprintf (errmsg, 1024, "Missing parameter(s) in line %s", s); - control->error_ptr->all(FLERR, errmsg); - } - - val = atof(tmp[0]); reax->sbp[i].r_pi_pi = val; - val = atof(tmp[1]); reax->sbp[i].p_lp2 = val; - val = atof(tmp[2]); - val = atof(tmp[3]); reax->sbp[i].b_o_131 = val; - val = atof(tmp[4]); reax->sbp[i].b_o_132 = val; - val = atof(tmp[5]); reax->sbp[i].b_o_133 = val; - val = atof(tmp[6]); - val = atof(tmp[7]); - - /* line 4 */ - fgets( s, MAX_LINE, fp ); - c = Tokenize( s, &tmp ); - - /* Sanity check */ - if (c < 8) { - snprintf (errmsg, 1024, "Missing parameter(s) in line %s", s); - control->error_ptr->all(FLERR, errmsg); - } - - val = atof(tmp[0]); reax->sbp[i].p_ovun2 = val; - val = atof(tmp[1]); reax->sbp[i].p_val3 = val; - val = atof(tmp[2]); - val = atof(tmp[3]); reax->sbp[i].valency_val= val; - val = atof(tmp[4]); reax->sbp[i].p_val5 = val; - val = atof(tmp[5]); reax->sbp[i].rcore2 = val; - val = atof(tmp[6]); reax->sbp[i].ecore2 = val; - val = atof(tmp[7]); reax->sbp[i].acore2 = val; - - /* line 5, only if lgvdw is yes */ - if (lgflag) { - fgets( s, MAX_LINE, fp ); - c = Tokenize( s, &tmp ); - - /* Sanity check */ - if (c > 2) { - control->error_ptr->all(FLERR,"Force field file incompatible with 'lgvdw yes'"); - } - - val = atof(tmp[0]); reax->sbp[i].lgcij = val; - val = atof(tmp[1]); reax->sbp[i].lgre = val; - } - - if (reax->sbp[i].rcore2>0.01 && reax->sbp[i].acore2>0.01) { // Inner-wall - if (reax->sbp[i].gamma_w>0.5) { // Shielding vdWaals - if (reax->gp.vdw_type != 0 && reax->gp.vdw_type != 3) { - if (errorflag && (me == 0)) { - char errmsg[512]; - snprintf(errmsg, 512, "VdWaals-parameters for element %s " - "indicate inner wall+shielding, but earlier " - "atoms indicate different vdWaals-method. " - "This may cause division-by-zero errors. " - "Keeping vdWaals-setting for earlier atoms.", - reax->sbp[i].name); - control->error_ptr->warning(FLERR,errmsg); - } - errorflag = 0; - } else { - reax->gp.vdw_type = 3; - } - } else { // No shielding vdWaals parameters present - if (reax->gp.vdw_type != 0 && reax->gp.vdw_type != 2) { - if (me == 0) { - char errmsg[512]; - snprintf(errmsg, 512, "VdWaals-parameters for element %s " - "indicate inner wall without shielding, but earlier " - "atoms indicate different vdWaals-method. " - "This may cause division-by-zero errors. " - "Keeping vdWaals-setting for earlier atoms.", - reax->sbp[i].name); - control->error_ptr->warning(FLERR,errmsg); - } - } else { - reax->gp.vdw_type = 2; - } - } - } else { // No Inner wall parameters present - if (reax->sbp[i].gamma_w>0.5) { // Shielding vdWaals - if (reax->gp.vdw_type != 0 && reax->gp.vdw_type != 1) { - if (me == 0) { - char errmsg[512]; - snprintf(errmsg, 512, "VdWaals parameters for element %s " - "indicate shielding without inner wall, but earlier " - "elements indicate different vdWaals-method. " - "This may cause division-by-zero errors. " - "Keeping vdWaals-setting for earlier atoms.", - reax->sbp[i].name); - control->error_ptr->warning(FLERR,errmsg); - } - } else { - reax->gp.vdw_type = 1; - } - } else { - char errmsg[256]; - snprintf(errmsg, 256, "Inconsistent vdWaals-parameters: " - "No shielding or inner-wall set for element %s", - reax->sbp[i].name); - control->error_ptr->all(FLERR, errmsg); - } - } - } - - /* Equate vval3 to valf for first-row elements (25/10/2004) */ - for (i = 0; i < reax->num_atom_types; i++) - if ( reax->sbp[i].mass < 21 && - reax->sbp[i].valency_val != reax->sbp[i].valency_boc) { - if (me == 0) { - char errmsg[256]; - snprintf(errmsg, 256, "Changed valency_val to valency_boc for %s", - reax->sbp[i].name); - control->error_ptr->warning(FLERR,errmsg); - } - reax->sbp[i].valency_val = reax->sbp[i].valency_boc; - } - - /* next line is number of two body combination and some comments */ - fgets(s,MAX_LINE,fp); - c=Tokenize(s,&tmp); - - if (c == 2 && !lgflag) { - control->error_ptr->all(FLERR, "Force field file requires using 'lgvdw yes'"); - } - - l = atoi(tmp[0]); - - /* a line of comments */ - fgets(s,MAX_LINE,fp); - - for (i=0; i < l; i++) { - /* line 1 */ - fgets(s,MAX_LINE,fp); - c=Tokenize(s,&tmp); - - j = atoi(tmp[0]) - 1; - k = atoi(tmp[1]) - 1; - if ((c < 10) || (j < 0) || (k < 0)) - control->error_ptr->all(FLERR, "Inconsistent force field file"); - - if (j < reax->num_atom_types && k < reax->num_atom_types) { - - val = atof(tmp[2]); reax->tbp[j][k].De_s = val; - reax->tbp[k][j].De_s = val; - val = atof(tmp[3]); reax->tbp[j][k].De_p = val; - reax->tbp[k][j].De_p = val; - val = atof(tmp[4]); reax->tbp[j][k].De_pp = val; - reax->tbp[k][j].De_pp = val; - val = atof(tmp[5]); reax->tbp[j][k].p_be1 = val; - reax->tbp[k][j].p_be1 = val; - val = atof(tmp[6]); reax->tbp[j][k].p_bo5 = val; - reax->tbp[k][j].p_bo5 = val; - val = atof(tmp[7]); reax->tbp[j][k].v13cor = val; - reax->tbp[k][j].v13cor = val; - - val = atof(tmp[8]); reax->tbp[j][k].p_bo6 = val; - reax->tbp[k][j].p_bo6 = val; - val = atof(tmp[9]); reax->tbp[j][k].p_ovun1 = val; - reax->tbp[k][j].p_ovun1 = val; - - /* line 2 */ - fgets(s,MAX_LINE,fp); - c=Tokenize(s,&tmp); - if (c < 8) - control->error_ptr->all(FLERR, "Inconsistent force field file"); - - val = atof(tmp[0]); reax->tbp[j][k].p_be2 = val; - reax->tbp[k][j].p_be2 = val; - val = atof(tmp[1]); reax->tbp[j][k].p_bo3 = val; - reax->tbp[k][j].p_bo3 = val; - val = atof(tmp[2]); reax->tbp[j][k].p_bo4 = val; - reax->tbp[k][j].p_bo4 = val; - val = atof(tmp[3]); - - val = atof(tmp[4]); reax->tbp[j][k].p_bo1 = val; - reax->tbp[k][j].p_bo1 = val; - val = atof(tmp[5]); reax->tbp[j][k].p_bo2 = val; - reax->tbp[k][j].p_bo2 = val; - val = atof(tmp[6]); reax->tbp[j][k].ovc = val; - reax->tbp[k][j].ovc = val; - - val = atof(tmp[7]); - } - } - - for (i=0; i < reax->num_atom_types; i++) - for (j=i; j < reax->num_atom_types; j++) { - reax->tbp[i][j].r_s = 0.5 * - (reax->sbp[i].r_s + reax->sbp[j].r_s); - reax->tbp[j][i].r_s = 0.5 * - (reax->sbp[j].r_s + reax->sbp[i].r_s); - - reax->tbp[i][j].r_p = 0.5 * - (reax->sbp[i].r_pi + reax->sbp[j].r_pi); - reax->tbp[j][i].r_p = 0.5 * - (reax->sbp[j].r_pi + reax->sbp[i].r_pi); - - reax->tbp[i][j].r_pp = 0.5 * - (reax->sbp[i].r_pi_pi + reax->sbp[j].r_pi_pi); - reax->tbp[j][i].r_pp = 0.5 * - (reax->sbp[j].r_pi_pi + reax->sbp[i].r_pi_pi); - - - reax->tbp[i][j].p_boc3 = - sqrt(reax->sbp[i].b_o_132 * - reax->sbp[j].b_o_132); - reax->tbp[j][i].p_boc3 = - sqrt(reax->sbp[j].b_o_132 * - reax->sbp[i].b_o_132); - - reax->tbp[i][j].p_boc4 = - sqrt(reax->sbp[i].b_o_131 * - reax->sbp[j].b_o_131); - reax->tbp[j][i].p_boc4 = - sqrt(reax->sbp[j].b_o_131 * - reax->sbp[i].b_o_131); - - reax->tbp[i][j].p_boc5 = - sqrt(reax->sbp[i].b_o_133 * - reax->sbp[j].b_o_133); - reax->tbp[j][i].p_boc5 = - sqrt(reax->sbp[j].b_o_133 * - reax->sbp[i].b_o_133); - - - reax->tbp[i][j].D = - sqrt(reax->sbp[i].epsilon * - reax->sbp[j].epsilon); - - reax->tbp[j][i].D = - sqrt(reax->sbp[j].epsilon * - reax->sbp[i].epsilon); - - reax->tbp[i][j].alpha = - sqrt(reax->sbp[i].alpha * - reax->sbp[j].alpha); - - reax->tbp[j][i].alpha = - sqrt(reax->sbp[j].alpha * - reax->sbp[i].alpha); - - reax->tbp[i][j].r_vdW = - 2.0 * sqrt(reax->sbp[i].r_vdw * reax->sbp[j].r_vdw); - - reax->tbp[j][i].r_vdW = - 2.0 * sqrt(reax->sbp[j].r_vdw * reax->sbp[i].r_vdw); - - reax->tbp[i][j].gamma_w = - sqrt(reax->sbp[i].gamma_w * - reax->sbp[j].gamma_w); - - reax->tbp[j][i].gamma_w = - sqrt(reax->sbp[j].gamma_w * - reax->sbp[i].gamma_w); - - reax->tbp[i][j].gamma = - pow(reax->sbp[i].gamma * - reax->sbp[j].gamma,-1.5); - - reax->tbp[j][i].gamma = - pow(reax->sbp[j].gamma * - reax->sbp[i].gamma,-1.5); - - // additions for additional vdWaals interaction types - inner core - - reax->tbp[i][j].rcore = reax->tbp[j][i].rcore = - sqrt( reax->sbp[i].rcore2 * reax->sbp[j].rcore2 ); - - reax->tbp[i][j].ecore = reax->tbp[j][i].ecore = - sqrt( reax->sbp[i].ecore2 * reax->sbp[j].ecore2 ); - - reax->tbp[i][j].acore = reax->tbp[j][i].acore = - sqrt( reax->sbp[i].acore2 * reax->sbp[j].acore2 ); - - // additions for additional vdWalls interaction types lg correction - - reax->tbp[i][j].lgcij = reax->tbp[j][i].lgcij = - sqrt( reax->sbp[i].lgcij * reax->sbp[j].lgcij ); - - reax->tbp[i][j].lgre = reax->tbp[j][i].lgre = 2.0 * reax->gp.l[35] * - sqrt( reax->sbp[i].lgre*reax->sbp[j].lgre ); - - } - - fgets(s,MAX_LINE,fp); - c=Tokenize(s,&tmp); - l = atoi(tmp[0]); - - for (i=0; i < l; i++) { - fgets(s,MAX_LINE,fp); - c=Tokenize(s,&tmp); - - j = atoi(tmp[0]) - 1; - k = atoi(tmp[1]) - 1; - - if ((c < (lgflag ? 9 : 8)) || (j < 0) || (k < 0)) - control->error_ptr->all(FLERR, "Inconsistent force field file"); - - if (j < reax->num_atom_types && k < reax->num_atom_types) { - val = atof(tmp[2]); - if (val > 0.0) { - reax->tbp[j][k].D = val; - reax->tbp[k][j].D = val; - } - - val = atof(tmp[3]); - if (val > 0.0) { - reax->tbp[j][k].r_vdW = 2 * val; - reax->tbp[k][j].r_vdW = 2 * val; - } - - val = atof(tmp[4]); - if (val > 0.0) { - reax->tbp[j][k].alpha = val; - reax->tbp[k][j].alpha = val; - } - - val = atof(tmp[5]); - if (val > 0.0) { - reax->tbp[j][k].r_s = val; - reax->tbp[k][j].r_s = val; - } - - val = atof(tmp[6]); - if (val > 0.0) { - reax->tbp[j][k].r_p = val; - reax->tbp[k][j].r_p = val; - } - - val = atof(tmp[7]); - if (val > 0.0) { - reax->tbp[j][k].r_pp = val; - reax->tbp[k][j].r_pp = val; - } - - if (lgflag) { - val = atof(tmp[8]); - if (val >= 0.0) { - reax->tbp[j][k].lgcij = val; - reax->tbp[k][j].lgcij = val; - } - } - } - } - - for (i = 0; i < reax->num_atom_types; ++i) - for (j = 0; j < reax->num_atom_types; ++j) - for (k = 0; k < reax->num_atom_types; ++k) - reax->thbp[i][j][k].cnt = 0; - - fgets( s, MAX_LINE, fp ); - c = Tokenize( s, &tmp ); - l = atoi( tmp[0] ); - - for (i = 0; i < l; i++) { - fgets(s,MAX_LINE,fp); - c=Tokenize(s,&tmp); - - j = atoi(tmp[0]) - 1; - k = atoi(tmp[1]) - 1; - m = atoi(tmp[2]) - 1; - if ((c < 10) || (j < 0) || (k < 0) || (m < 0)) - control->error_ptr->all(FLERR, "Inconsistent force field file"); - - if (j < reax->num_atom_types && k < reax->num_atom_types && - m < reax->num_atom_types) { - cnt = reax->thbp[j][k][m].cnt; - reax->thbp[j][k][m].cnt++; - reax->thbp[m][k][j].cnt++; - - val = atof(tmp[3]); - reax->thbp[j][k][m].prm[cnt].theta_00 = val; - reax->thbp[m][k][j].prm[cnt].theta_00 = val; - - val = atof(tmp[4]); - reax->thbp[j][k][m].prm[cnt].p_val1 = val; - reax->thbp[m][k][j].prm[cnt].p_val1 = val; - - val = atof(tmp[5]); - reax->thbp[j][k][m].prm[cnt].p_val2 = val; - reax->thbp[m][k][j].prm[cnt].p_val2 = val; - - val = atof(tmp[6]); - reax->thbp[j][k][m].prm[cnt].p_coa1 = val; - reax->thbp[m][k][j].prm[cnt].p_coa1 = val; - - val = atof(tmp[7]); - reax->thbp[j][k][m].prm[cnt].p_val7 = val; - reax->thbp[m][k][j].prm[cnt].p_val7 = val; - - val = atof(tmp[8]); - reax->thbp[j][k][m].prm[cnt].p_pen1 = val; - reax->thbp[m][k][j].prm[cnt].p_pen1 = val; - - val = atof(tmp[9]); - reax->thbp[j][k][m].prm[cnt].p_val4 = val; - reax->thbp[m][k][j].prm[cnt].p_val4 = val; - } - } - - /* clear all entries first */ - for (i = 0; i < reax->num_atom_types; ++i) - for (j = 0; j < reax->num_atom_types; ++j) - for (k = 0; k < reax->num_atom_types; ++k) - for (m = 0; m < reax->num_atom_types; ++m) { - reax->fbp[i][j][k][m].cnt = 0; - tor_flag[i][j][k][m] = 0; - } - - /* next line is number of 4-body params and some comments */ - fgets( s, MAX_LINE, fp ); - c = Tokenize( s, &tmp ); - l = atoi( tmp[0] ); - - for (i = 0; i < l; i++) { - fgets( s, MAX_LINE, fp ); - c = Tokenize( s, &tmp ); - - j = atoi(tmp[0]) - 1; - k = atoi(tmp[1]) - 1; - m = atoi(tmp[2]) - 1; - n = atoi(tmp[3]) - 1; - if ((c < 9) || (k < 0) || (m < 0)) - control->error_ptr->all(FLERR, "Inconsistent force field file"); - - if (j >= 0 && n >= 0) { // this means the entry is not in compact form - if (j < reax->num_atom_types && k < reax->num_atom_types && - m < reax->num_atom_types && n < reax->num_atom_types) { - tor_flag[j][k][m][n] = 1; - tor_flag[n][m][k][j] = 1; - - reax->fbp[j][k][m][n].cnt = 1; - reax->fbp[n][m][k][j].cnt = 1; - - val = atof(tmp[4]); - reax->fbp[j][k][m][n].prm[0].V1 = val; - reax->fbp[n][m][k][j].prm[0].V1 = val; - - val = atof(tmp[5]); - reax->fbp[j][k][m][n].prm[0].V2 = val; - reax->fbp[n][m][k][j].prm[0].V2 = val; - - val = atof(tmp[6]); - reax->fbp[j][k][m][n].prm[0].V3 = val; - reax->fbp[n][m][k][j].prm[0].V3 = val; - - val = atof(tmp[7]); - reax->fbp[j][k][m][n].prm[0].p_tor1 = val; - reax->fbp[n][m][k][j].prm[0].p_tor1 = val; - - val = atof(tmp[8]); - reax->fbp[j][k][m][n].prm[0].p_cot1 = val; - reax->fbp[n][m][k][j].prm[0].p_cot1 = val; - } - } else { /* This means the entry is of the form 0-X-Y-0 */ - if (k < reax->num_atom_types && m < reax->num_atom_types) - for (p = 0; p < reax->num_atom_types; p++) - for (o = 0; o < reax->num_atom_types; o++) { - reax->fbp[p][k][m][o].cnt = 1; - reax->fbp[o][m][k][p].cnt = 1; - - if (tor_flag[p][k][m][o] == 0) { - reax->fbp[p][k][m][o].prm[0].V1 = atof(tmp[4]); - reax->fbp[p][k][m][o].prm[0].V2 = atof(tmp[5]); - reax->fbp[p][k][m][o].prm[0].V3 = atof(tmp[6]); - reax->fbp[p][k][m][o].prm[0].p_tor1 = atof(tmp[7]); - reax->fbp[p][k][m][o].prm[0].p_cot1 = atof(tmp[8]); - } - - if (tor_flag[o][m][k][p] == 0) { - reax->fbp[o][m][k][p].prm[0].V1 = atof(tmp[4]); - reax->fbp[o][m][k][p].prm[0].V2 = atof(tmp[5]); - reax->fbp[o][m][k][p].prm[0].V3 = atof(tmp[6]); - reax->fbp[o][m][k][p].prm[0].p_tor1 = atof(tmp[7]); - reax->fbp[o][m][k][p].prm[0].p_cot1 = atof(tmp[8]); - } - } - } - } - - /* next line is number of hydrogen bond params and some comments */ - fgets( s, MAX_LINE, fp ); - c = Tokenize( s, &tmp ); - l = atoi( tmp[0] ); - - for (i = 0; i < reax->num_atom_types; ++i) - for (j = 0; j < reax->num_atom_types; ++j) - for (k = 0; k < reax->num_atom_types; ++k) - reax->hbp[i][j][k].r0_hb = -1.0; - - for (i = 0; i < l; i++) { - fgets( s, MAX_LINE, fp ); - c = Tokenize( s, &tmp ); - - j = atoi(tmp[0]) - 1; - k = atoi(tmp[1]) - 1; - m = atoi(tmp[2]) - 1; - if ((c < 7) || (j < 0) || (k < 0) || (m < 0)) - control->error_ptr->all(FLERR, "Inconsistent force field file"); - - if (j < reax->num_atom_types && m < reax->num_atom_types) { - val = atof(tmp[3]); - reax->hbp[j][k][m].r0_hb = val; - - val = atof(tmp[4]); - reax->hbp[j][k][m].p_hb1 = val; - - val = atof(tmp[5]); - reax->hbp[j][k][m].p_hb2 = val; - - val = atof(tmp[6]); - reax->hbp[j][k][m].p_hb3 = val; - } - } - - /* deallocate helper storage */ - for (i = 0; i < MAX_TOKENS; i++) - free( tmp[i] ); - free( tmp ); - free( s ); - - - /* deallocate tor_flag */ - for (i = 0; i < reax->num_atom_types; i++) { - for (j = 0; j < reax->num_atom_types; j++) { - for (k = 0; k < reax->num_atom_types; k++) { - free( tor_flag[i][j][k] ); - } - free( tor_flag[i][j] ); - } - free( tor_flag[i] ); - } - free( tor_flag ); - - // close file - - fclose(fp); - - return REAXC_SUCCESS; -} diff --git a/src/REAXFF/reaxc_ffield.h b/src/REAXFF/reaxc_ffield.h deleted file mode 100644 index 76edfe8b7e..0000000000 --- a/src/REAXFF/reaxc_ffield.h +++ /dev/null @@ -1,36 +0,0 @@ -// clang-format off -/*---------------------------------------------------------------------- - PuReMD - Purdue ReaxFF Molecular Dynamics Program - - Copyright (2010) Purdue University - Hasan Metin Aktulga, hmaktulga@lbl.gov - Joseph Fogarty, jcfogart@mail.usf.edu - Sagar Pandit, pandit@usf.edu - Ananth Y Grama, ayg@cs.purdue.edu - - Please cite the related publication: - H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama, - "Parallel Reactive Molecular Dynamics: Numerical Methods and - Algorithmic Techniques", Parallel Computing, in press. - - This program is free software; you can redistribute it and/or - modify it under the terms of the GNU General Public License as - published by the Free Software Foundation; either version 2 of - the License, or (at your option) any later version. - - This program is distributed in the hope that it will be useful, - but WITHOUT ANY WARRANTY; without even the implied warranty of - MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. - See the GNU General Public License for more details: - . - ----------------------------------------------------------------------*/ - -#ifndef __FFIELD_H_ -#define __FFIELD_H_ - -#include "reaxc_types.h" -#include - -char Read_Force_Field( FILE*, reax_interaction*, control_params* ); - -#endif diff --git a/src/REAXFF/reaxc_forces.cpp b/src/REAXFF/reaxc_forces.cpp deleted file mode 100644 index 7860ab6b32..0000000000 --- a/src/REAXFF/reaxc_forces.cpp +++ /dev/null @@ -1,457 +0,0 @@ -// clang-format off -/*---------------------------------------------------------------------- - PuReMD - Purdue ReaxFF Molecular Dynamics Program - - Copyright (2010) Purdue University - Hasan Metin Aktulga, hmaktulga@lbl.gov - Joseph Fogarty, jcfogart@mail.usf.edu - Sagar Pandit, pandit@usf.edu - Ananth Y Grama, ayg@cs.purdue.edu - - Please cite the related publication: - H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama, - "Parallel Reactive Molecular Dynamics: Numerical Methods and - Algorithmic Techniques", Parallel Computing, in press. - - This program is free software; you can redistribute it and/or - modify it under the terms of the GNU General Public License as - published by the Free Software Foundation; either version 2 of - the License, or (at your option) any later version. - - This program is distributed in the hope that it will be useful, - but WITHOUT ANY WARRANTY; without even the implied warranty of - MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. - See the GNU General Public License for more details: - . - ----------------------------------------------------------------------*/ - -#include "reaxc_forces.h" -#include -#include -#include -#include "reaxc_bond_orders.h" -#include "reaxc_bonds.h" -#include "reaxc_hydrogen_bonds.h" -#include "reaxc_list.h" -#include "reaxc_multi_body.h" -#include "reaxc_nonbonded.h" -#include "reaxc_torsion_angles.h" -#include "reaxc_valence_angles.h" -#include "reaxc_vector.h" - -#include "error.h" - -interaction_function Interaction_Functions[NUM_INTRS]; - -void Dummy_Interaction( reax_system * /*system*/, control_params * /*control*/, - simulation_data * /*data*/, storage * /*workspace*/, - reax_list ** /*lists*/, output_controls * /*out_control*/ ) -{ -} - - -void Init_Force_Functions( control_params *control ) -{ - Interaction_Functions[0] = BO; - Interaction_Functions[1] = Bonds; //Dummy_Interaction; - Interaction_Functions[2] = Atom_Energy; //Dummy_Interaction; - Interaction_Functions[3] = Valence_Angles; //Dummy_Interaction; - Interaction_Functions[4] = Torsion_Angles; //Dummy_Interaction; - if (control->hbond_cut > 0) - Interaction_Functions[5] = Hydrogen_Bonds; - else Interaction_Functions[5] = Dummy_Interaction; - Interaction_Functions[6] = Dummy_Interaction; //empty - Interaction_Functions[7] = Dummy_Interaction; //empty - Interaction_Functions[8] = Dummy_Interaction; //empty - Interaction_Functions[9] = Dummy_Interaction; //empty -} - - -void Compute_Bonded_Forces( reax_system *system, control_params *control, - simulation_data *data, storage *workspace, - reax_list **lists, output_controls *out_control, - MPI_Comm /*comm*/ ) -{ - int i; - - /* Implement all force calls as function pointers */ - for (i = 0; i < NUM_INTRS; i++) { - (Interaction_Functions[i])( system, control, data, workspace, - lists, out_control ); - } -} - - -void Compute_NonBonded_Forces( reax_system *system, control_params *control, - simulation_data *data, storage *workspace, - reax_list **lists, output_controls *out_control, - MPI_Comm /*comm*/ ) -{ - - /* van der Waals and Coulomb interactions */ - if (control->tabulate == 0) - vdW_Coulomb_Energy( system, control, data, workspace, - lists, out_control ); - else - Tabulated_vdW_Coulomb_Energy( system, control, data, workspace, - lists, out_control ); -} - - -void Compute_Total_Force( reax_system *system, control_params *control, - simulation_data *data, storage *workspace, - reax_list **lists, mpi_datatypes * /*mpi_data*/ ) -{ - int i, pj; - reax_list *bonds = (*lists) + BONDS; - - for (i = 0; i < system->N; ++i) - for (pj = Start_Index(i, bonds); pj < End_Index(i, bonds); ++pj) - if (i < bonds->select.bond_list[pj].nbr) { - if (control->virial == 0) - Add_dBond_to_Forces( system, i, pj, workspace, lists ); - else - Add_dBond_to_Forces_NPT( i, pj, data, workspace, lists ); - } - -} - -void Validate_Lists( reax_system *system, storage * /*workspace*/, reax_list **lists, - int step, int /*n*/, int N, int numH ) -{ - int i, comp, Hindex; - reax_list *bonds, *hbonds; - - double saferzone = system->saferzone; - - /* bond list */ - if (N > 0) { - bonds = *lists + BONDS; - - for (i = 0; i < N; ++i) { - system->my_atoms[i].num_bonds = MAX(Num_Entries(i,bonds)*2, MIN_BONDS); - - if (i < N-1) - comp = Start_Index(i+1, bonds); - else comp = bonds->num_intrs; - - if (End_Index(i, bonds) > comp) { - char errmsg[256]; - snprintf(errmsg, 256, "step%d-bondchk failed: i=%d end(i)=%d str(i+1)=%d\n", - step, i, End_Index(i,bonds), comp ); - system->error_ptr->one(FLERR,errmsg); - } - } - } - - - /* hbonds list */ - if (numH > 0) { - hbonds = *lists + HBONDS; - - for (i = 0; i < N; ++i) { - Hindex = system->my_atoms[i].Hindex; - if (Hindex > -1) { - system->my_atoms[i].num_hbonds = - (int)(MAX(Num_Entries(Hindex, hbonds)*saferzone, system->minhbonds)); - - //if( Num_Entries(i, hbonds) >= - //(Start_Index(i+1,hbonds)-Start_Index(i,hbonds))*0.90/*DANGER_ZONE*/) { - // workspace->realloc.hbonds = 1; - - if (Hindex < numH-1) - comp = Start_Index(Hindex+1, hbonds); - else comp = hbonds->num_intrs; - - if (End_Index(Hindex, hbonds) > comp) { - char errmsg[256]; - snprintf(errmsg, 256, "step%d-hbondchk failed: H=%d end(H)=%d str(H+1)=%d\n", - step, Hindex, End_Index(Hindex,hbonds), comp ); - system->error_ptr->one(FLERR, errmsg); - } - } - } - } -} - - -void Init_Forces_noQEq( reax_system *system, control_params *control, - simulation_data *data, storage *workspace, - reax_list **lists, output_controls * /*out_control*/) { - int i, j, pj; - int start_i, end_i; - int type_i, type_j; - int btop_i, num_bonds, num_hbonds; - int ihb, jhb, ihb_top, jhb_top; - int local, flag, renbr; - double cutoff; - reax_list *far_nbrs, *bonds, *hbonds; - single_body_parameters *sbp_i, *sbp_j; - two_body_parameters *twbp; - far_neighbor_data *nbr_pj; - reax_atom *atom_i, *atom_j; - - far_nbrs = *lists + FAR_NBRS; - bonds = *lists + BONDS; - hbonds = *lists + HBONDS; - - for (i = 0; i < system->n; ++i) - workspace->bond_mark[i] = 0; - for (i = system->n; i < system->N; ++i) { - workspace->bond_mark[i] = 1000; // put ghost atoms to an infinite distance - } - - num_bonds = 0; - num_hbonds = 0; - btop_i = 0; - renbr = (data->step-data->prev_steps) % control->reneighbor == 0; - - for (i = 0; i < system->N; ++i) { - atom_i = &(system->my_atoms[i]); - type_i = atom_i->type; - if (type_i < 0) continue; - start_i = Start_Index(i, far_nbrs); - end_i = End_Index(i, far_nbrs); - btop_i = End_Index( i, bonds ); - sbp_i = &(system->reax_param.sbp[type_i]); - - if (i < system->n) { - local = 1; - cutoff = MAX( control->hbond_cut, control->bond_cut ); - } else { - local = 0; - cutoff = control->bond_cut; - } - - ihb = -1; - ihb_top = -1; - if (local && control->hbond_cut > 0) { - ihb = sbp_i->p_hbond; - if (ihb == 1) - ihb_top = End_Index( atom_i->Hindex, hbonds ); - else ihb_top = -1; - } - - /* update i-j distance - check if j is within cutoff */ - for (pj = start_i; pj < end_i; ++pj) { - nbr_pj = &( far_nbrs->select.far_nbr_list[pj] ); - j = nbr_pj->nbr; - atom_j = &(system->my_atoms[j]); - - if (renbr) { - if (nbr_pj->d <= cutoff) - flag = 1; - else flag = 0; - } else { - nbr_pj->dvec[0] = atom_j->x[0] - atom_i->x[0]; - nbr_pj->dvec[1] = atom_j->x[1] - atom_i->x[1]; - nbr_pj->dvec[2] = atom_j->x[2] - atom_i->x[2]; - nbr_pj->d = rvec_Norm_Sqr( nbr_pj->dvec ); - if (nbr_pj->d <= SQR(cutoff)) { - nbr_pj->d = sqrt(nbr_pj->d); - flag = 1; - } else { - flag = 0; - } - } - - if (flag) { - type_j = atom_j->type; - if (type_j < 0) continue; - sbp_j = &(system->reax_param.sbp[type_j]); - twbp = &(system->reax_param.tbp[type_i][type_j]); - - if (local) { - /* hydrogen bond lists */ - if (control->hbond_cut > 0 && (ihb==1 || ihb==2) && - nbr_pj->d <= control->hbond_cut) { - // fprintf( stderr, "%d %d\n", atom1, atom2 ); - jhb = sbp_j->p_hbond; - if (ihb == 1 && jhb == 2) { - hbonds->select.hbond_list[ihb_top].nbr = j; - hbonds->select.hbond_list[ihb_top].scl = 1; - hbonds->select.hbond_list[ihb_top].ptr = nbr_pj; - ++ihb_top; - ++num_hbonds; - } - else if (j < system->n && ihb == 2 && jhb == 1) { - jhb_top = End_Index( atom_j->Hindex, hbonds ); - hbonds->select.hbond_list[jhb_top].nbr = i; - hbonds->select.hbond_list[jhb_top].scl = -1; - hbonds->select.hbond_list[jhb_top].ptr = nbr_pj; - Set_End_Index( atom_j->Hindex, jhb_top+1, hbonds ); - ++num_hbonds; - } - } - } - - if (//(workspace->bond_mark[i] < 3 || workspace->bond_mark[j] < 3) && - nbr_pj->d <= control->bond_cut && - BOp( workspace, bonds, control->bo_cut, - i , btop_i, nbr_pj, sbp_i, sbp_j, twbp )) { - num_bonds += 2; - ++btop_i; - - if (workspace->bond_mark[j] > workspace->bond_mark[i] + 1) - workspace->bond_mark[j] = workspace->bond_mark[i] + 1; - else if (workspace->bond_mark[i] > workspace->bond_mark[j] + 1) { - workspace->bond_mark[i] = workspace->bond_mark[j] + 1; - } - } - } - } - - Set_End_Index( i, btop_i, bonds ); - if (local && ihb == 1) - Set_End_Index( atom_i->Hindex, ihb_top, hbonds ); - } - - - workspace->realloc.num_bonds = num_bonds; - workspace->realloc.num_hbonds = num_hbonds; - - Validate_Lists( system, workspace, lists, data->step, - system->n, system->N, system->numH); -} - - -void Estimate_Storages( reax_system *system, control_params *control, - reax_list **lists, int *Htop, int *hb_top, - int *bond_top, int *num_3body ) -{ - int i, j, pj; - int start_i, end_i; - int type_i, type_j; - int ihb, jhb; - int local; - double cutoff; - double r_ij; - double C12, C34, C56; - double BO, BO_s, BO_pi, BO_pi2; - reax_list *far_nbrs; - single_body_parameters *sbp_i, *sbp_j; - two_body_parameters *twbp; - far_neighbor_data *nbr_pj; - reax_atom *atom_i, *atom_j; - - int mincap = system->mincap; - double safezone = system->safezone; - double saferzone = system->saferzone; - - far_nbrs = *lists + FAR_NBRS; - *Htop = 0; - memset( hb_top, 0, sizeof(int) * system->local_cap ); - memset( bond_top, 0, sizeof(int) * system->total_cap ); - *num_3body = 0; - - for (i = 0; i < system->N; ++i) { - atom_i = &(system->my_atoms[i]); - type_i = atom_i->type; - if (type_i < 0) continue; - start_i = Start_Index(i, far_nbrs); - end_i = End_Index(i, far_nbrs); - sbp_i = &(system->reax_param.sbp[type_i]); - - if (i < system->n) { - local = 1; - cutoff = control->nonb_cut; - ++(*Htop); - ihb = sbp_i->p_hbond; - } else { - local = 0; - cutoff = control->bond_cut; - ihb = -1; - } - - for (pj = start_i; pj < end_i; ++pj) { - nbr_pj = &( far_nbrs->select.far_nbr_list[pj] ); - j = nbr_pj->nbr; - atom_j = &(system->my_atoms[j]); - - if (nbr_pj->d <= cutoff) { - type_j = system->my_atoms[j].type; - if (type_j < 0) continue; - r_ij = nbr_pj->d; - sbp_j = &(system->reax_param.sbp[type_j]); - twbp = &(system->reax_param.tbp[type_i][type_j]); - - if (local) { - if (j < system->n || atom_i->orig_id < atom_j->orig_id) //tryQEq ||1 - ++(*Htop); - - /* hydrogen bond lists */ - if (control->hbond_cut > 0.1 && (ihb==1 || ihb==2) && - nbr_pj->d <= control->hbond_cut) { - jhb = sbp_j->p_hbond; - if (ihb == 1 && jhb == 2) - ++hb_top[i]; - else if (j < system->n && ihb == 2 && jhb == 1) - ++hb_top[j]; - } - } - - /* uncorrected bond orders */ - if (nbr_pj->d <= control->bond_cut) { - if (sbp_i->r_s > 0.0 && sbp_j->r_s > 0.0) { - C12 = twbp->p_bo1 * pow( r_ij / twbp->r_s, twbp->p_bo2 ); - BO_s = (1.0 + control->bo_cut) * exp( C12 ); - } - else BO_s = C12 = 0.0; - - if (sbp_i->r_pi > 0.0 && sbp_j->r_pi > 0.0) { - C34 = twbp->p_bo3 * pow( r_ij / twbp->r_p, twbp->p_bo4 ); - BO_pi = exp( C34 ); - } - else BO_pi = C34 = 0.0; - - if (sbp_i->r_pi_pi > 0.0 && sbp_j->r_pi_pi > 0.0) { - C56 = twbp->p_bo5 * pow( r_ij / twbp->r_pp, twbp->p_bo6 ); - BO_pi2= exp( C56 ); - } - else BO_pi2 = C56 = 0.0; - - /* Initially BO values are the uncorrected ones, page 1 */ - BO = BO_s + BO_pi + BO_pi2; - - if (BO >= control->bo_cut) { - ++bond_top[i]; - ++bond_top[j]; - } - } - } - } - } - - *Htop = (int)(MAX( *Htop * safezone, mincap * MIN_HENTRIES )); - for (i = 0; i < system->n; ++i) - hb_top[i] = (int)(MAX(hb_top[i] * saferzone, system->minhbonds)); - - for (i = 0; i < system->N; ++i) { - *num_3body += SQR(bond_top[i]); - bond_top[i] = MAX( bond_top[i] * 2, MIN_BONDS ); - } - -} - - -void Compute_Forces( reax_system *system, control_params *control, - simulation_data *data, storage *workspace, - reax_list **lists, output_controls *out_control, - mpi_datatypes *mpi_data ) -{ - - Init_Forces_noQEq( system, control, data, workspace, - lists, out_control); - - /********* bonded interactions ************/ - Compute_Bonded_Forces( system, control, data, workspace, - lists, out_control, mpi_data->world ); - - /********* nonbonded interactions ************/ - Compute_NonBonded_Forces( system, control, data, workspace, - lists, out_control, mpi_data->world ); - - /*********** total force ***************/ - Compute_Total_Force( system, control, data, workspace, lists, mpi_data ); - -} diff --git a/src/REAXFF/reaxc_forces.h b/src/REAXFF/reaxc_forces.h deleted file mode 100644 index ef23a84a18..0000000000 --- a/src/REAXFF/reaxc_forces.h +++ /dev/null @@ -1,41 +0,0 @@ -// clang-format off -/*---------------------------------------------------------------------- - PuReMD - Purdue ReaxFF Molecular Dynamics Program - - Copyright (2010) Purdue University - Hasan Metin Aktulga, hmaktulga@lbl.gov - Joseph Fogarty, jcfogart@mail.usf.edu - Sagar Pandit, pandit@usf.edu - Ananth Y Grama, ayg@cs.purdue.edu - - Please cite the related publication: - H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama, - "Parallel Reactive Molecular Dynamics: Numerical Methods and - Algorithmic Techniques", Parallel Computing, in press. - - This program is free software; you can redistribute it and/or - modify it under the terms of the GNU General Public License as - published by the Free Software Foundation; either version 2 of - the License, or (at your option) any later version. - - This program is distributed in the hope that it will be useful, - but WITHOUT ANY WARRANTY; without even the implied warranty of - MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. - See the GNU General Public License for more details: - . - ----------------------------------------------------------------------*/ - -#ifndef __FORCES_H_ -#define __FORCES_H_ - -#include "reaxc_types.h" -#include "reaxc_defs.h" - -extern interaction_function Interaction_Functions[NUM_INTRS]; - -void Init_Force_Functions( control_params* ); -void Compute_Forces( reax_system*, control_params*, simulation_data*, - storage*, reax_list**, output_controls*, mpi_datatypes* ); -void Estimate_Storages( reax_system*, control_params*, reax_list**, - int*, int*, int*, int* ); -#endif diff --git a/src/REAXFF/reaxc_hydrogen_bonds.cpp b/src/REAXFF/reaxc_hydrogen_bonds.cpp deleted file mode 100644 index 9d0cbbe97c..0000000000 --- a/src/REAXFF/reaxc_hydrogen_bonds.cpp +++ /dev/null @@ -1,186 +0,0 @@ -// clang-format off -/*---------------------------------------------------------------------- - PuReMD - Purdue ReaxFF Molecular Dynamics Program - - Copyright (2010) Purdue University - Hasan Metin Aktulga, hmaktulga@lbl.gov - Joseph Fogarty, jcfogart@mail.usf.edu - Sagar Pandit, pandit@usf.edu - Ananth Y Grama, ayg@cs.purdue.edu - - Please cite the related publication: - H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama, - "Parallel Reactive Molecular Dynamics: Numerical Methods and - Algorithmic Techniques", Parallel Computing, in press. - - This program is free software; you can redistribute it and/or - modify it under the terms of the GNU General Public License as - published by the Free Software Foundation; either version 2 of - the License, or (at your option) any later version. - - This program is distributed in the hope that it will be useful, - but WITHOUT ANY WARRANTY; without even the implied warranty of - MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. - See the GNU General Public License for more details: - . - ----------------------------------------------------------------------*/ - -#include "reaxc_hydrogen_bonds.h" -#include -#include "pair.h" -#include "reaxc_defs.h" -#include "reaxc_list.h" -#include "reaxc_valence_angles.h" -#include "reaxc_vector.h" - -void Hydrogen_Bonds( reax_system *system, control_params *control, - simulation_data *data, storage *workspace, - reax_list **lists, output_controls * /*out_control*/ ) -{ - int i, j, k, pi, pk; - int type_i, type_j, type_k; - int start_j, end_j, hb_start_j, hb_end_j; - int hblist[MAX_BONDS]; - int itr, top; - int num_hb_intrs = 0; - ivec rel_jk; - double r_jk, theta, cos_theta, sin_xhz4, cos_xhz1, sin_theta2; - double e_hb, exp_hb2, exp_hb3, CEhb1, CEhb2, CEhb3; - rvec dcos_theta_di, dcos_theta_dj, dcos_theta_dk; - rvec dvec_jk, force, ext_press; - hbond_parameters *hbp; - bond_order_data *bo_ij; - bond_data *pbond_ij; - far_neighbor_data *nbr_jk; - reax_list *bonds, *hbonds; - bond_data *bond_list; - hbond_data *hbond_list; - - // tally variables - double fi_tmp[3], fk_tmp[3], delij[3], delkj[3]; - - bonds = (*lists) + BONDS; - bond_list = bonds->select.bond_list; - hbonds = (*lists) + HBONDS; - hbond_list = hbonds->select.hbond_list; - - for (j = 0; j < system->n; ++j) - if (system->reax_param.sbp[system->my_atoms[j].type].p_hbond == 1) { - type_j = system->my_atoms[j].type; - start_j = Start_Index(j, bonds); - end_j = End_Index(j, bonds); - hb_start_j = Start_Index( system->my_atoms[j].Hindex, hbonds ); - hb_end_j = End_Index( system->my_atoms[j].Hindex, hbonds ); - if (type_j < 0) continue; - - top = 0; - for (pi = start_j; pi < end_j; ++pi) { - pbond_ij = &( bond_list[pi] ); - i = pbond_ij->nbr; - type_i = system->my_atoms[i].type; - if (type_i < 0) continue; - bo_ij = &(pbond_ij->bo_data); - - if ( system->reax_param.sbp[type_i].p_hbond == 2 && - bo_ij->BO >= HB_THRESHOLD ) - hblist[top++] = pi; - } - - for (pk = hb_start_j; pk < hb_end_j; ++pk) { - /* set k's varibles */ - k = hbond_list[pk].nbr; - type_k = system->my_atoms[k].type; - if (type_k < 0) continue; - nbr_jk = hbond_list[pk].ptr; - r_jk = nbr_jk->d; - rvec_Scale( dvec_jk, hbond_list[pk].scl, nbr_jk->dvec ); - - for (itr = 0; itr < top; ++itr) { - pi = hblist[itr]; - pbond_ij = &( bonds->select.bond_list[pi] ); - i = pbond_ij->nbr; - - if (system->my_atoms[i].orig_id != system->my_atoms[k].orig_id) { - bo_ij = &(pbond_ij->bo_data); - type_i = system->my_atoms[i].type; - if (type_i < 0) continue; - hbp = &(system->reax_param.hbp[ type_i ][ type_j ][ type_k ]); - if (hbp->r0_hb <= 0.0) continue; - ++num_hb_intrs; - - Calculate_Theta( pbond_ij->dvec, pbond_ij->d, dvec_jk, r_jk, - &theta, &cos_theta ); - /* the derivative of cos(theta) */ - Calculate_dCos_Theta( pbond_ij->dvec, pbond_ij->d, dvec_jk, r_jk, - &dcos_theta_di, &dcos_theta_dj, - &dcos_theta_dk ); - - /* hyrogen bond energy*/ - sin_theta2 = sin( theta/2.0 ); - sin_xhz4 = SQR(sin_theta2); - sin_xhz4 *= sin_xhz4; - cos_xhz1 = ( 1.0 - cos_theta ); - exp_hb2 = exp( -hbp->p_hb2 * bo_ij->BO ); - exp_hb3 = exp( -hbp->p_hb3 * ( hbp->r0_hb / r_jk + - r_jk / hbp->r0_hb - 2.0 ) ); - - data->my_en.e_hb += e_hb = - hbp->p_hb1 * (1.0 - exp_hb2) * exp_hb3 * sin_xhz4; - - CEhb1 = hbp->p_hb1 * hbp->p_hb2 * exp_hb2 * exp_hb3 * sin_xhz4; - CEhb2 = -hbp->p_hb1/2.0 * (1.0 - exp_hb2) * exp_hb3 * cos_xhz1; - CEhb3 = -hbp->p_hb3 * - (-hbp->r0_hb / SQR(r_jk) + 1.0 / hbp->r0_hb) * e_hb; - - /* hydrogen bond forces */ - bo_ij->Cdbo += CEhb1; // dbo term - - if (control->virial == 0) { - // dcos terms - rvec_ScaledAdd( workspace->f[i], +CEhb2, dcos_theta_di ); - rvec_ScaledAdd( workspace->f[j], +CEhb2, dcos_theta_dj ); - rvec_ScaledAdd( workspace->f[k], +CEhb2, dcos_theta_dk ); - // dr terms - rvec_ScaledAdd( workspace->f[j], -CEhb3/r_jk, dvec_jk ); - rvec_ScaledAdd( workspace->f[k], +CEhb3/r_jk, dvec_jk ); - } - else { - rvec_Scale( force, +CEhb2, dcos_theta_di ); // dcos terms - rvec_Add( workspace->f[i], force ); - rvec_iMultiply( ext_press, pbond_ij->rel_box, force ); - rvec_ScaledAdd( data->my_ext_press, 1.0, ext_press ); - - rvec_ScaledAdd( workspace->f[j], +CEhb2, dcos_theta_dj ); - - ivec_Scale( rel_jk, hbond_list[pk].scl, nbr_jk->rel_box ); - rvec_Scale( force, +CEhb2, dcos_theta_dk ); - rvec_Add( workspace->f[k], force ); - rvec_iMultiply( ext_press, rel_jk, force ); - rvec_ScaledAdd( data->my_ext_press, 1.0, ext_press ); - // dr terms - rvec_ScaledAdd( workspace->f[j], -CEhb3/r_jk, dvec_jk ); - - rvec_Scale( force, CEhb3/r_jk, dvec_jk ); - rvec_Add( workspace->f[k], force ); - rvec_iMultiply( ext_press, rel_jk, force ); - rvec_ScaledAdd( data->my_ext_press, 1.0, ext_press ); - } - - /* tally into per-atom virials */ - if (system->pair_ptr->vflag_atom || system->pair_ptr->evflag) { - rvec_ScaledSum( delij, 1., system->my_atoms[j].x, - -1., system->my_atoms[i].x ); - rvec_ScaledSum( delkj, 1., system->my_atoms[j].x, - -1., system->my_atoms[k].x ); - - rvec_Scale(fi_tmp, CEhb2, dcos_theta_di); - rvec_Scale(fk_tmp, CEhb2, dcos_theta_dk); - rvec_ScaledAdd(fk_tmp, CEhb3/r_jk, dvec_jk); - - system->pair_ptr->ev_tally3(i,j,k,e_hb,0.0,fi_tmp,fk_tmp,delij,delkj); - } - } - } - } - } -} diff --git a/src/REAXFF/reaxc_hydrogen_bonds.h b/src/REAXFF/reaxc_hydrogen_bonds.h deleted file mode 100644 index 1d88f1edcf..0000000000 --- a/src/REAXFF/reaxc_hydrogen_bonds.h +++ /dev/null @@ -1,36 +0,0 @@ -// clang-format off -/*---------------------------------------------------------------------- - PuReMD - Purdue ReaxFF Molecular Dynamics Program - - Copyright (2010) Purdue University - Hasan Metin Aktulga, hmaktulga@lbl.gov - Joseph Fogarty, jcfogart@mail.usf.edu - Sagar Pandit, pandit@usf.edu - Ananth Y Grama, ayg@cs.purdue.edu - - Please cite the related publication: - H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama, - "Parallel Reactive Molecular Dynamics: Numerical Methods and - Algorithmic Techniques", Parallel Computing, in press. - - This program is free software; you can redistribute it and/or - modify it under the terms of the GNU General Public License as - published by the Free Software Foundation; either version 2 of - the License, or (at your option) any later version. - - This program is distributed in the hope that it will be useful, - but WITHOUT ANY WARRANTY; without even the implied warranty of - MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. - See the GNU General Public License for more details: - . - ----------------------------------------------------------------------*/ - -#ifndef __HBONDS_H_ -#define __HBONDS_H_ - -#include "reaxc_types.h" - -void Hydrogen_Bonds( reax_system*, control_params*, simulation_data*, - storage*, reax_list**, output_controls* ); - -#endif diff --git a/src/REAXFF/reaxc_init_md.cpp b/src/REAXFF/reaxc_init_md.cpp deleted file mode 100644 index b08ca8a59d..0000000000 --- a/src/REAXFF/reaxc_init_md.cpp +++ /dev/null @@ -1,261 +0,0 @@ -// clang-format off -/*---------------------------------------------------------------------- - PuReMD - Purdue ReaxFF Molecular Dynamics Program - - Copyright (2010) Purdue University - Hasan Metin Aktulga, hmaktulga@lbl.gov - Joseph Fogarty, jcfogart@mail.usf.edu - Sagar Pandit, pandit@usf.edu - Ananth Y Grama, ayg@cs.purdue.edu - - Please cite the related publication: - H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama, - "Parallel Reactive Molecular Dynamics: Numerical Methods and - Algorithmic Techniques", Parallel Computing, in press. - - This program is free software; you can redistribute it and/or - modify it under the terms of the GNU General Public License as - published by the Free Software Foundation; either version 2 of - the License, or (at your option) any later version. - - This program is distributed in the hope that it will be useful, - but WITHOUT ANY WARRANTY; without even the implied warranty of - MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. - See the GNU General Public License for more details: - . - ----------------------------------------------------------------------*/ - -#include "reaxc_init_md.h" -#include -#include -#include -#include -#include "reaxc_defs.h" -#include "reaxc_allocate.h" -#include "reaxc_forces.h" -#include "reaxc_io_tools.h" -#include "reaxc_list.h" -#include "reaxc_lookup.h" -#include "reaxc_reset_tools.h" -#include "reaxc_tool_box.h" - -#include "error.h" -#include "fmt/format.h" - -int Init_System(reax_system *system, control_params *control, char * /*msg*/) -{ - int i; - reax_atom *atom; - - int mincap = system->mincap; - double safezone = system->safezone; - double saferzone = system->saferzone; - - // determine the local and total capacity - - system->local_cap = MAX((int)(system->n * safezone), mincap); - system->total_cap = MAX((int)(system->N * safezone), mincap); - - /* estimate numH and Hcap */ - system->numH = 0; - if (control->hbond_cut > 0) - for (i = 0; i < system->n; ++i) { - atom = &(system->my_atoms[i]); - if (system->reax_param.sbp[ atom->type ].p_hbond == 1 && atom->type >= 0) - atom->Hindex = system->numH++; - else atom->Hindex = -1; - } - system->Hcap = (int)(MAX(system->numH * saferzone, mincap)); - - return REAXC_SUCCESS; -} - - -int Init_Simulation_Data(reax_system *system, control_params *control, - simulation_data *data, char * /*msg*/) -{ - Reset_Simulation_Data(data, control->virial); - - /* initialize the timer(s) */ - if (system->my_rank == MASTER_NODE) { - data->timing.start = MPI_Wtime(); - } - - data->step = data->prev_steps = 0; - - return REAXC_SUCCESS; -} - -void Init_Taper(control_params *control, storage *workspace) -{ - double d1, d7; - double swa, swa2, swa3; - double swb, swb2, swb3; - LAMMPS_NS::Error *error = control->error_ptr; - - swa = control->nonb_low; - swb = control->nonb_cut; - - if (fabs(swa) > 0.01 && control->me == 0) - error->warning(FLERR, "Non-zero lower Taper-radius cutoff"); - - if (swb < 0) { - error->all(FLERR,"Negative upper Taper-radius cutoff"); - } - else if (swb < 5 && control->me == 0) { - char errmsg[256]; - snprintf(errmsg, 256, "Very low Taper-radius cutoff: %f", swb); - error->warning(FLERR, errmsg); - } - - d1 = swb - swa; - d7 = pow(d1, 7.0); - swa2 = SQR(swa); - swa3 = CUBE(swa); - swb2 = SQR(swb); - swb3 = CUBE(swb); - - workspace->Tap[7] = 20.0 / d7; - workspace->Tap[6] = -70.0 * (swa + swb) / d7; - workspace->Tap[5] = 84.0 * (swa2 + 3.0*swa*swb + swb2) / d7; - workspace->Tap[4] = -35.0 * (swa3 + 9.0*swa2*swb + 9.0*swa*swb2 + swb3) / d7; - workspace->Tap[3] = 140.0 * (swa3*swb + 3.0*swa2*swb2 + swa*swb3) / d7; - workspace->Tap[2] =-210.0 * (swa3*swb2 + swa2*swb3) / d7; - workspace->Tap[1] = 140.0 * swa3 * swb3 / d7; - workspace->Tap[0] = (-35.0*swa3*swb2*swb2 + 21.0*swa2*swb3*swb2 - - 7.0*swa*swb3*swb3 + swb3*swb3*swb) / d7; -} - - -int Init_Workspace(reax_system *system, control_params *control, - storage *workspace, char *msg) -{ - int ret; - - ret = Allocate_Workspace(system, control, workspace, - system->local_cap, system->total_cap, msg); - if (ret != REAXC_SUCCESS) - return ret; - - memset(&(workspace->realloc), 0, sizeof(reallocate_data)); - Reset_Workspace(system, workspace); - - /* Initialize the Taper function */ - Init_Taper(control, workspace); - - return REAXC_SUCCESS; -} - - -/************** setup communication data structures **************/ -int Init_MPI_Datatypes(reax_system *system, storage * /*workspace*/, - mpi_datatypes *mpi_data, MPI_Comm comm, char * /*msg*/) -{ - - /* setup the world */ - mpi_data->world = comm; - MPI_Comm_size(comm, &(system->wsize)); - - return REAXC_SUCCESS; -} - -int Init_Lists(reax_system *system, control_params *control, - simulation_data * /*data*/, storage * /*workspace*/, reax_list **lists, - mpi_datatypes * /*mpi_data*/, char * /*msg*/) -{ - int i, total_hbonds, total_bonds, bond_cap, num_3body, cap_3body, Htop; - int *hb_top, *bond_top; - - int mincap = system->mincap; - double safezone = system->safezone; - double saferzone = system->saferzone; - LAMMPS_NS::Error *error = system->error_ptr; - - bond_top = (int*) calloc(system->total_cap, sizeof(int)); - hb_top = (int*) calloc(system->local_cap, sizeof(int)); - Estimate_Storages(system, control, lists, - &Htop, hb_top, bond_top, &num_3body); - - if (control->hbond_cut > 0) { - /* init H indexes */ - total_hbonds = 0; - for (i = 0; i < system->n; ++i) { - system->my_atoms[i].num_hbonds = hb_top[i]; - total_hbonds += hb_top[i]; - } - total_hbonds = (int)(MAX(total_hbonds*saferzone,mincap*system->minhbonds)); - - if (!Make_List(system->Hcap, total_hbonds, TYP_HBOND, - *lists+HBONDS)) - error->one(FLERR, "Not enough space for hbonds list."); - - (*lists+HBONDS)->error_ptr = system->error_ptr; - } - - total_bonds = 0; - for (i = 0; i < system->N; ++i) { - system->my_atoms[i].num_bonds = bond_top[i]; - total_bonds += bond_top[i]; - } - bond_cap = (int)(MAX(total_bonds*safezone, mincap*MIN_BONDS)); - - if (!Make_List(system->total_cap, bond_cap, TYP_BOND, - *lists+BONDS)) - error->one(FLERR, "Not enough space for bonds list."); - - (*lists+BONDS)->error_ptr = system->error_ptr; - - /* 3bodies list */ - cap_3body = (int)(MAX(num_3body*safezone, MIN_3BODIES)); - if (!Make_List(bond_cap, cap_3body, TYP_THREE_BODY, - *lists+THREE_BODIES)) - error->one(FLERR,"Problem in initializing angles list."); - - (*lists+THREE_BODIES)->error_ptr = system->error_ptr; - - free(hb_top); - free(bond_top); - - return REAXC_SUCCESS; -} - -void Initialize(reax_system *system, control_params *control, - simulation_data *data, storage *workspace, - reax_list **lists, output_controls *out_control, - mpi_datatypes *mpi_data, MPI_Comm comm) -{ - char msg[MAX_STR]; - LAMMPS_NS::Error *error = system->error_ptr; - - if (Init_MPI_Datatypes(system,workspace,mpi_data,comm,msg) == FAILURE) - error->one(FLERR,"init_mpi_datatypes: could not create datatypes. " - "Mpi_data could not be initialized! Terminating."); - - if (Init_System(system,control,msg) == FAILURE) - error->one(FLERR,"Error on: {}. System could not be " - "initialized! Terminating.",msg); - - if (Init_Simulation_Data( system,control,data,msg) == FAILURE) - error->one(FLERR,"Error on: {}. Sim_data could not be " - "initialized! Terminating.",msg); - - if (Init_Workspace( system,control,workspace,msg) == FAILURE) - error->one(FLERR,"init_workspace: not enough memory. " - "Workspace could not be initialized. Terminating."); - - if (Init_Lists(system, control, data, workspace, lists, mpi_data, msg) ==FAILURE) - error->one(FLERR,"Error on: {}. System could not be " - "initialized. Terminating.",msg); - - if (Init_Output_Files(system,control,out_control,mpi_data,msg)== FAILURE) - error->one(FLERR,"Error on: {}. Could not open output files! " - "Terminating.",msg); - - if (control->tabulate) - if (Init_Lookup_Tables(system,control,workspace,mpi_data,msg) == FAILURE) - error->one(FLERR,"Error on: {}. Could not create lookup " - "table. Terminating.",msg); - - - Init_Force_Functions(control); -} diff --git a/src/REAXFF/reaxc_init_md.h b/src/REAXFF/reaxc_init_md.h deleted file mode 100644 index b7c1d38bbc..0000000000 --- a/src/REAXFF/reaxc_init_md.h +++ /dev/null @@ -1,36 +0,0 @@ -// clang-format off -/*---------------------------------------------------------------------- - PuReMD - Purdue ReaxFF Molecular Dynamics Program - - Copyright (2010) Purdue University - Hasan Metin Aktulga, hmaktulga@lbl.gov - Joseph Fogarty, jcfogart@mail.usf.edu - Sagar Pandit, pandit@usf.edu - Ananth Y Grama, ayg@cs.purdue.edu - - Please cite the related publication: - H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama, - "Parallel Reactive Molecular Dynamics: Numerical Methods and - Algorithmic Techniques", Parallel Computing, in press. - - This program is free software; you can redistribute it and/or - modify it under the terms of the GNU General Public License as - published by the Free Software Foundation; either version 2 of - the License, or (at your option) any later version. - - This program is distributed in the hope that it will be useful, - but WITHOUT ANY WARRANTY; without even the implied warranty of - MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. - See the GNU General Public License for more details: - . - ----------------------------------------------------------------------*/ - -#ifndef __INIT_MD_H_ -#define __INIT_MD_H_ - -#include "reaxc_types.h" -#include - -void Initialize( reax_system*, control_params*, simulation_data*, storage*, - reax_list**, output_controls*, mpi_datatypes*, MPI_Comm ); -#endif diff --git a/src/REAXFF/reaxc_io_tools.cpp b/src/REAXFF/reaxc_io_tools.cpp deleted file mode 100644 index dc9cf55789..0000000000 --- a/src/REAXFF/reaxc_io_tools.cpp +++ /dev/null @@ -1,151 +0,0 @@ -// clang-format off -/*---------------------------------------------------------------------- - PuReMD - Purdue ReaxFF Molecular Dynamics Program - - Copyright (2010) Purdue University - Hasan Metin Aktulga, hmaktulga@lbl.gov - Joseph Fogarty, jcfogart@mail.usf.edu - Sagar Pandit, pandit@usf.edu - Ananth Y Grama, ayg@cs.purdue.edu - - Please cite the related publication: - H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama, - "Parallel Reactive Molecular Dynamics: Numerical Methods and - Algorithmic Techniques", Parallel Computing, in press. - - This program is free software; you can redistribute it and/or - modify it under the terms of the GNU General Public License as - published by the Free Software Foundation; either version 2 of - the License, or (at your option) any later version. - - This program is distributed in the hope that it will be useful, - but WITHOUT ANY WARRANTY; without even the implied warranty of - MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. - See the GNU General Public License for more details: - . - ----------------------------------------------------------------------*/ - -#include "reaxc_io_tools.h" -#include -#include -#include "reaxc_defs.h" -#include "reaxc_system_props.h" -#include "reaxc_traj.h" - -int Init_Output_Files( reax_system *system, control_params *control, - output_controls *out_control, mpi_datatypes *mpi_data, - char *msg ) -{ - char temp[MAX_STR+8]; - int ret; - - if (out_control->write_steps > 0) { - ret = Init_Traj( system, control, out_control, mpi_data, msg ); - if (ret == FAILURE) - return ret; - } - - if (system->my_rank == MASTER_NODE) { - /* These files are written only by the master node */ - if (out_control->energy_update_freq > 0) { - - /* init potentials file */ - sprintf( temp, "%s.pot", control->sim_name ); - if ((out_control->pot = fopen( temp, "w" )) != nullptr) { - fflush( out_control->pot ); - } else { - strcpy( msg, "init_out_controls: .pot file could not be opened\n" ); - return FAILURE; - } - - /* init log file */ - } - - /* init pressure file */ - if ( control->ensemble == NPT || - control->ensemble == iNPT || - control->ensemble == sNPT) { - sprintf( temp, "%s.prs", control->sim_name ); - if ((out_control->prs = fopen( temp, "w" )) != nullptr) { - fprintf(out_control->prs,"%8s%13s%13s%13s%13s%13s%13s%13s\n", - "step", "Pint/norm[x]", "Pint/norm[y]", "Pint/norm[z]", - "Pext/Ptot[x]", "Pext/Ptot[y]", "Pext/Ptot[z]", "Pkin/V" ); - fflush( out_control->prs ); - } else { - strcpy(msg,"init_out_controls: .prs file couldn't be opened\n"); - return FAILURE; - } - } - } - - return REAXC_SUCCESS; -} - - -/************************ close output files ************************/ -int Close_Output_Files( reax_system *system, control_params * /* control */, - output_controls *out_control, mpi_datatypes * /*mpi_data*/ ) -{ - if (out_control->write_steps > 0) - End_Traj( system->my_rank, out_control ); - - if (system->my_rank == MASTER_NODE) { - if (out_control->pot) { - fclose( out_control->pot ); - out_control->pot = nullptr; - } - - if (out_control->prs) { - fclose(out_control->prs); - out_control->prs = nullptr; - } - } - - return REAXC_SUCCESS; -} - - -void Output_Results( reax_system *system, control_params *control, - simulation_data *data, reax_list **lists, - output_controls *out_control, mpi_datatypes *mpi_data ) -{ - - if ((out_control->energy_update_freq > 0 && - data->step%out_control->energy_update_freq == 0) || - (out_control->write_steps > 0 && - data->step%out_control->write_steps == 0)) { - /* update system-wide energies */ - Compute_System_Energy( system, data, mpi_data->world ); - - /* output energies */ - if ( system->my_rank == MASTER_NODE && - out_control->energy_update_freq > 0 && - data->step % out_control->energy_update_freq == 0) { - - if (control->virial && out_control->prs) { - fprintf( out_control->prs, - "%8d%13.6f%13.6f%13.6f%13.6f%13.6f%13.6f%13.6f\n", - data->step, - data->int_press[0], data->int_press[1], data->int_press[2], - data->ext_press[0], data->ext_press[1], data->ext_press[2], - data->kin_press ); - - fprintf( out_control->prs, - "%8s%13.6f%13.6f%13.6f%13.6f%13.6f%13.6f%13.6f\n", - "",system->big_box.box_norms[0], system->big_box.box_norms[1], - system->big_box.box_norms[2], - data->tot_press[0], data->tot_press[1], data->tot_press[2], - system->big_box.V ); - - fflush( out_control->prs); - } - } - - /* write current frame */ - if ( out_control->write_steps > 0 && - (data->step-data->prev_steps) % out_control->write_steps == 0) { - Append_Frame( system, control, data, lists, out_control, mpi_data ); - } - } - -} diff --git a/src/REAXFF/reaxc_io_tools.h b/src/REAXFF/reaxc_io_tools.h deleted file mode 100644 index b43d6cd11f..0000000000 --- a/src/REAXFF/reaxc_io_tools.h +++ /dev/null @@ -1,39 +0,0 @@ -// clang-format off -/*---------------------------------------------------------------------- - PuReMD - Purdue ReaxFF Molecular Dynamics Program - - Copyright (2010) Purdue University - Hasan Metin Aktulga, hmaktulga@lbl.gov - Joseph Fogarty, jcfogart@mail.usf.edu - Sagar Pandit, pandit@usf.edu - Ananth Y Grama, ayg@cs.purdue.edu - - Please cite the related publication: - H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama, - "Parallel Reactive Molecular Dynamics: Numerical Methods and - Algorithmic Techniques", Parallel Computing, in press. - - This program is free software; you can redistribute it and/or - modify it under the terms of the GNU General Public License as - published by the Free Software Foundation; either version 2 of - the License, or (at your option) any later version. - - This program is distributed in the hope that it will be useful, - but WITHOUT ANY WARRANTY; without even the implied warranty of - MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. - See the GNU General Public License for more details: - . - ----------------------------------------------------------------------*/ - -#ifndef __IO_TOOLS_H_ -#define __IO_TOOLS_H_ - -#include "reaxc_types.h" - -int Init_Output_Files( reax_system*, control_params*, - output_controls*, mpi_datatypes*, char* ); -int Close_Output_Files( reax_system*, control_params*, - output_controls*, mpi_datatypes* ); -void Output_Results( reax_system*, control_params*, simulation_data*, - reax_list**, output_controls*, mpi_datatypes* ); -#endif diff --git a/src/REAXFF/reaxc_list.cpp b/src/REAXFF/reaxc_list.cpp deleted file mode 100644 index 4620a7a3c8..0000000000 --- a/src/REAXFF/reaxc_list.cpp +++ /dev/null @@ -1,149 +0,0 @@ -// clang-format off -/*---------------------------------------------------------------------- - PuReMD - Purdue ReaxFF Molecular Dynamics Program - - Copyright (2010) Purdue University - Hasan Metin Aktulga, hmaktulga@lbl.gov - Joseph Fogarty, jcfogart@mail.usf.edu - Sagar Pandit, pandit@usf.edu - Ananth Y Grama, ayg@cs.purdue.edu - - Please cite the related publication: - H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama, - "Parallel Reactive Molecular Dynamics: Numerical Methods and - Algorithmic Techniques", Parallel Computing, in press. - - This program is free software; you can redistribute it and/or - modify it under the terms of the GNU General Public License as - published by the Free Software Foundation; either version 2 of - the License, or (at your option) any later version. - - This program is distributed in the hope that it will be useful, - but WITHOUT ANY WARRANTY; without even the implied warranty of - MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. - See the GNU General Public License for more details: - . - ----------------------------------------------------------------------*/ - -#include "reaxc_list.h" -#include "reaxc_defs.h" -#include "reaxc_tool_box.h" - -#include "error.h" - -/************* allocate list space ******************/ -int Make_List(int n, int num_intrs, int type, reax_list *l ) -{ - l->allocated = 1; - - l->n = n; - l->num_intrs = num_intrs; - - if (l->index) sfree(l->error_ptr, l->index, "list:index"); - if (l->end_index) sfree(l->error_ptr, l->end_index, "list:end_index"); - l->index = (int*) smalloc(l->error_ptr, n * sizeof(int), "list:index"); - l->end_index = (int*) smalloc(l->error_ptr, n * sizeof(int), "list:end_index"); - - l->type = type; - - switch(l->type) { - case TYP_VOID: - if (l->select.v) sfree(l->error_ptr, l->select.v, "list:v"); - l->select.v = (void*) smalloc(l->error_ptr, (rc_bigint) num_intrs * sizeof(void*), "list:v"); - break; - - case TYP_THREE_BODY: - if (l->select.three_body_list) sfree(l->error_ptr, l->select.three_body_list,"list:three_bodies"); - l->select.three_body_list = (three_body_interaction_data*) - smalloc(l->error_ptr, (rc_bigint) num_intrs * sizeof(three_body_interaction_data), - "list:three_bodies"); - break; - - case TYP_BOND: - if (l->select.bond_list) sfree(l->error_ptr, l->select.bond_list,"list:bonds"); - l->select.bond_list = (bond_data*) - smalloc(l->error_ptr, (rc_bigint) num_intrs * sizeof(bond_data), "list:bonds"); - break; - - case TYP_DBO: - if (l->select.dbo_list) sfree(l->error_ptr, l->select.dbo_list,"list:dbonds"); - l->select.dbo_list = (dbond_data*) - smalloc(l->error_ptr, (rc_bigint) num_intrs * sizeof(dbond_data), "list:dbonds"); - break; - - case TYP_DDELTA: - if (l->select.dDelta_list) sfree(l->error_ptr, l->select.dDelta_list,"list:dDeltas"); - l->select.dDelta_list = (dDelta_data*) - smalloc(l->error_ptr, (rc_bigint) num_intrs * sizeof(dDelta_data), "list:dDeltas"); - break; - - case TYP_FAR_NEIGHBOR: - if (l->select.far_nbr_list) sfree(l->error_ptr, l->select.far_nbr_list,"list:far_nbrs"); - l->select.far_nbr_list = (far_neighbor_data*) - smalloc(l->error_ptr, (rc_bigint) num_intrs * sizeof(far_neighbor_data), "list:far_nbrs"); - break; - - case TYP_HBOND: - if (l->select.hbond_list) sfree(l->error_ptr, l->select.hbond_list,"list:hbonds"); - l->select.hbond_list = (hbond_data*) - smalloc(l->error_ptr, (rc_bigint) num_intrs * sizeof(hbond_data), "list:hbonds"); - break; - - default: - char errmsg[128]; - snprintf(errmsg, 128, "No %d list type defined", l->type); - l->error_ptr->one(FLERR,errmsg); - } - - return REAXC_SUCCESS; -} - - -void Delete_List( reax_list *l ) -{ - if (l->allocated == 0) - return; - l->allocated = 0; - - sfree(l->error_ptr, l->index, "list:index" ); - sfree(l->error_ptr, l->end_index, "list:end_index" ); - l->index = nullptr; - l->end_index = nullptr; - - switch(l->type) { - case TYP_VOID: - sfree(l->error_ptr, l->select.v, "list:v" ); - l->select.v = nullptr; - break; - case TYP_HBOND: - sfree(l->error_ptr, l->select.hbond_list, "list:hbonds" ); - l->select.hbond_list = nullptr; - break; - case TYP_FAR_NEIGHBOR: - sfree(l->error_ptr, l->select.far_nbr_list, "list:far_nbrs" ); - l->select.far_nbr_list = nullptr; - break; - case TYP_BOND: - sfree(l->error_ptr, l->select.bond_list, "list:bonds" ); - l->select.bond_list = nullptr; - break; - case TYP_DBO: - sfree(l->error_ptr, l->select.dbo_list, "list:dbos" ); - l->select.dbo_list = nullptr; - break; - case TYP_DDELTA: - sfree(l->error_ptr, l->select.dDelta_list, "list:dDeltas" ); - l->select.dDelta_list = nullptr; - break; - case TYP_THREE_BODY: - sfree(l->error_ptr, l->select.three_body_list, "list:three_bodies" ); - l->select.three_body_list = nullptr; - break; - - default: - char errmsg[128]; - snprintf(errmsg, 128, "No %d list type defined", l->type); - l->error_ptr->all(FLERR,errmsg); - } -} - diff --git a/src/REAXFF/reaxc_list.h b/src/REAXFF/reaxc_list.h deleted file mode 100644 index 323656537d..0000000000 --- a/src/REAXFF/reaxc_list.h +++ /dev/null @@ -1,69 +0,0 @@ -// clang-format off -/*---------------------------------------------------------------------- - PuReMD - Purdue ReaxFF Molecular Dynamics Program - - Copyright (2010) Purdue University - Hasan Metin Aktulga, hmaktulga@lbl.gov - Joseph Fogarty, jcfogart@mail.usf.edu - Sagar Pandit, pandit@usf.edu - Ananth Y Grama, ayg@cs.purdue.edu - - Please cite the related publication: - H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama, - "Parallel Reactive Molecular Dynamics: Numerical Methods and - Algorithmic Techniques", Parallel Computing, in press. - - This program is free software; you can redistribute it and/or - modify it under the terms of the GNU General Public License as - published by the Free Software Foundation; either version 2 of - the License, or (at your option) any later version. - - This program is distributed in the hope that it will be useful, - but WITHOUT ANY WARRANTY; without even the implied warranty of - MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. - See the GNU General Public License for more details: - . - ----------------------------------------------------------------------*/ - -#ifndef __LIST_H_ -#define __LIST_H_ - -#include "reaxc_types.h" - -int Make_List( int, int, int, reax_list* ); -void Delete_List( reax_list* ); - -inline int Num_Entries(int,reax_list*); -inline int Start_Index( int, reax_list* ); -inline int End_Index( int, reax_list* ); -inline void Set_Start_Index(int,int,reax_list*); -inline void Set_End_Index(int,int,reax_list*); - -#if defined(LAMMPS_REAX) -inline int Num_Entries( int i, reax_list *l ) -{ - return l->end_index[i] - l->index[i]; -} - -inline int Start_Index( int i, reax_list *l ) -{ - return l->index[i]; -} - -inline int End_Index( int i, reax_list *l ) -{ - return l->end_index[i]; -} - -inline void Set_Start_Index( int i, int val, reax_list *l ) -{ - l->index[i] = val; -} - -inline void Set_End_Index( int i, int val, reax_list *l ) -{ - l->end_index[i] = val; -} -#endif // LAMMPS_REAX - -#endif diff --git a/src/REAXFF/reaxc_lookup.cpp b/src/REAXFF/reaxc_lookup.cpp deleted file mode 100644 index 33922e2022..0000000000 --- a/src/REAXFF/reaxc_lookup.cpp +++ /dev/null @@ -1,294 +0,0 @@ -// clang-format off -/*---------------------------------------------------------------------- - PuReMD - Purdue ReaxFF Molecular Dynamics Program - - Copyright (2010) Purdue University - Hasan Metin Aktulga, hmaktulga@lbl.gov - Joseph Fogarty, jcfogart@mail.usf.edu - Sagar Pandit, pandit@usf.edu - Ananth Y Grama, ayg@cs.purdue.edu - - Please cite the related publication: - H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama, - "Parallel Reactive Molecular Dynamics: Numerical Methods and - Algorithmic Techniques", Parallel Computing, in press. - - This program is free software; you can redistribute it and/or - modify it under the terms of the GNU General Public License as - published by the Free Software Foundation; either version 2 of - the License, or (at your option) any later version. - - This program is distributed in the hope that it will be useful, - but WITHOUT ANY WARRANTY; without even the implied warranty of - MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. - See the GNU General Public License for more details: - . - ----------------------------------------------------------------------*/ - -#include "reaxc_lookup.h" -#include -#include -#include "reaxc_nonbonded.h" -#include "reaxc_tool_box.h" - -void Tridiagonal_Solve( const double *a, const double *b, - double *c, double *d, double *x, unsigned int n) { - int i; - double id; - - c[0] /= b[0]; /* Division by zero risk. */ - d[0] /= b[0]; /* Division by zero would imply a singular matrix. */ - for (i = 1; i < (int)n; i++) { - id = (b[i] - c[i-1] * a[i]); /* Division by zero risk. */ - c[i] /= id; /* Last value calculated is redundant. */ - d[i] = (d[i] - d[i-1] * a[i])/id; - } - - x[n - 1] = d[n - 1]; - for (i = n - 2; i >= 0; i--) - x[i] = d[i] - c[i] * x[i + 1]; -} - - -void Natural_Cubic_Spline( LAMMPS_NS::Error* error_ptr, const double *h, const double *f, - cubic_spline_coef *coef, unsigned int n ) -{ - int i; - double *a, *b, *c, *d, *v; - - /* allocate space for the linear system */ - a = (double*) smalloc(error_ptr, n * sizeof(double), "cubic_spline:a"); - b = (double*) smalloc(error_ptr, n * sizeof(double), "cubic_spline:a"); - c = (double*) smalloc(error_ptr, n * sizeof(double), "cubic_spline:a"); - d = (double*) smalloc(error_ptr, n * sizeof(double), "cubic_spline:a"); - v = (double*) smalloc(error_ptr, n * sizeof(double), "cubic_spline:a"); - - /* build the linear system */ - a[0] = a[1] = a[n-1] = 0; - for (i = 2; i < (int)n-1; ++i) - a[i] = h[i-1]; - - b[0] = b[n-1] = 0; - for (i = 1; i < (int)n-1; ++i) - b[i] = 2 * (h[i-1] + h[i]); - - c[0] = c[n-2] = c[n-1] = 0; - for (i = 1; i < (int)n-2; ++i) - c[i] = h[i]; - - d[0] = d[n-1] = 0; - for (i = 1; i < (int)n-1; ++i) - d[i] = 6 * ((f[i+1]-f[i])/h[i] - (f[i]-f[i-1])/h[i-1]); - - v[0] = 0; - v[n-1] = 0; - Tridiagonal_Solve( &(a[1]), &(b[1]), &(c[1]), &(d[1]), &(v[1]), n-2 ); - - for (i = 1; i < (int)n; ++i) { - coef[i-1].d = (v[i] - v[i-1]) / (6*h[i-1]); - coef[i-1].c = v[i]/2; - coef[i-1].b = (f[i]-f[i-1])/h[i-1] + h[i-1]*(2*v[i] + v[i-1])/6; - coef[i-1].a = f[i]; - } - - sfree(error_ptr, a, "cubic_spline:a" ); - sfree(error_ptr, b, "cubic_spline:b" ); - sfree(error_ptr, c, "cubic_spline:c" ); - sfree(error_ptr, d, "cubic_spline:d" ); - sfree(error_ptr, v, "cubic_spline:v" ); -} - - - -void Complete_Cubic_Spline( LAMMPS_NS::Error* error_ptr, const double *h, const double *f, double v0, double vlast, - cubic_spline_coef *coef, unsigned int n ) -{ - int i; - double *a, *b, *c, *d, *v; - - /* allocate space for the linear system */ - a = (double*) smalloc(error_ptr, n * sizeof(double), "cubic_spline:a"); - b = (double*) smalloc(error_ptr, n * sizeof(double), "cubic_spline:a"); - c = (double*) smalloc(error_ptr, n * sizeof(double), "cubic_spline:a"); - d = (double*) smalloc(error_ptr, n * sizeof(double), "cubic_spline:a"); - v = (double*) smalloc(error_ptr, n * sizeof(double), "cubic_spline:a"); - - /* build the linear system */ - a[0] = 0; - for (i = 1; i < (int)n; ++i) - a[i] = h[i-1]; - - b[0] = 2*h[0]; - for (i = 1; i < (int)n; ++i) - b[i] = 2 * (h[i-1] + h[i]); - - c[n-1] = 0; - for (i = 0; i < (int)n-1; ++i) - c[i] = h[i]; - - d[0] = 6 * (f[1]-f[0])/h[0] - 6 * v0; - d[n-1] = 6 * vlast - 6 * (f[n-1]-f[n-2]/h[n-2]); - for (i = 1; i < (int)n-1; ++i) - d[i] = 6 * ((f[i+1]-f[i])/h[i] - (f[i]-f[i-1])/h[i-1]); - - Tridiagonal_Solve( &(a[0]), &(b[0]), &(c[0]), &(d[0]), &(v[0]), n ); - - for (i = 1; i < (int)n; ++i) { - coef[i-1].d = (v[i] - v[i-1]) / (6*h[i-1]); - coef[i-1].c = v[i]/2; - coef[i-1].b = (f[i]-f[i-1])/h[i-1] + h[i-1]*(2*v[i] + v[i-1])/6; - coef[i-1].a = f[i]; - } - - sfree(error_ptr, a, "cubic_spline:a" ); - sfree(error_ptr, b, "cubic_spline:b" ); - sfree(error_ptr, c, "cubic_spline:c" ); - sfree(error_ptr, d, "cubic_spline:d" ); - sfree(error_ptr, v, "cubic_spline:v" ); -} - - -int Init_Lookup_Tables( reax_system *system, control_params *control, - storage *workspace, mpi_datatypes *mpi_data, char * /*msg*/ ) -{ - int i, j, r; - int num_atom_types; - int existing_types[REAX_MAX_ATOM_TYPES], aggregated[REAX_MAX_ATOM_TYPES]; - double dr; - double *h, *fh, *fvdw, *fele, *fCEvd, *fCEclmb; - double v0_vdw, v0_ele, vlast_vdw, vlast_ele; - LR_lookup_table ** & LR = system->LR; - - /* initializations */ - v0_vdw = 0; - v0_ele = 0; - vlast_vdw = 0; - vlast_ele = 0; - - num_atom_types = system->reax_param.num_atom_types; - dr = control->nonb_cut / control->tabulate; - h = (double*) - smalloc(system->error_ptr, (control->tabulate+2) * sizeof(double), "lookup:h"); - fh = (double*) - smalloc(system->error_ptr, (control->tabulate+2) * sizeof(double), "lookup:fh"); - fvdw = (double*) - smalloc(system->error_ptr, (control->tabulate+2) * sizeof(double), "lookup:fvdw"); - fCEvd = (double*) - smalloc(system->error_ptr, (control->tabulate+2) * sizeof(double), "lookup:fCEvd"); - fele = (double*) - smalloc(system->error_ptr, (control->tabulate+2) * sizeof(double), "lookup:fele"); - fCEclmb = (double*) - smalloc(system->error_ptr, (control->tabulate+2) * sizeof(double), "lookup:fCEclmb"); - - LR = (LR_lookup_table**) - scalloc(system->error_ptr, num_atom_types, sizeof(LR_lookup_table*), "lookup:LR"); - for (i = 0; i < num_atom_types; ++i) - LR[i] = (LR_lookup_table*) - scalloc(system->error_ptr, num_atom_types, sizeof(LR_lookup_table), "lookup:LR[i]"); - - for (i = 0; i < REAX_MAX_ATOM_TYPES; ++i) - existing_types[i] = 0; - for (i = 0; i < system->n; ++i) - existing_types[ system->my_atoms[i].type ] = 1; - - MPI_Allreduce( existing_types, aggregated, REAX_MAX_ATOM_TYPES, - MPI_INT, MPI_SUM, mpi_data->world ); - - for (i = 0; i < num_atom_types; ++i) { - if (aggregated[i]) { - for (j = i; j < num_atom_types; ++j) { - if (aggregated[j]) { - LR[i][j].xmin = 0; - LR[i][j].xmax = control->nonb_cut; - LR[i][j].n = control->tabulate + 2; - LR[i][j].dx = dr; - LR[i][j].inv_dx = control->tabulate / control->nonb_cut; - LR[i][j].y = (LR_data*) - smalloc(system->error_ptr, LR[i][j].n * sizeof(LR_data), "lookup:LR[i,j].y"); - LR[i][j].H = (cubic_spline_coef*) - smalloc(system->error_ptr, LR[i][j].n*sizeof(cubic_spline_coef),"lookup:LR[i,j].H"); - LR[i][j].vdW = (cubic_spline_coef*) - smalloc(system->error_ptr, LR[i][j].n*sizeof(cubic_spline_coef),"lookup:LR[i,j].vdW"); - LR[i][j].CEvd = (cubic_spline_coef*) - smalloc(system->error_ptr, LR[i][j].n*sizeof(cubic_spline_coef),"lookup:LR[i,j].CEvd"); - LR[i][j].ele = (cubic_spline_coef*) - smalloc(system->error_ptr, LR[i][j].n*sizeof(cubic_spline_coef),"lookup:LR[i,j].ele"); - LR[i][j].CEclmb = (cubic_spline_coef*) - smalloc(system->error_ptr, LR[i][j].n*sizeof(cubic_spline_coef), - "lookup:LR[i,j].CEclmb"); - - for (r = 1; r <= control->tabulate; ++r) { - LR_vdW_Coulomb( system, workspace, control, i, j, r * dr, &(LR[i][j].y[r]) ); - h[r] = LR[i][j].dx; - fh[r] = LR[i][j].y[r].H; - fvdw[r] = LR[i][j].y[r].e_vdW; - fCEvd[r] = LR[i][j].y[r].CEvd; - fele[r] = LR[i][j].y[r].e_ele; - fCEclmb[r] = LR[i][j].y[r].CEclmb; - } - - // init the start-end points - h[r] = LR[i][j].dx; - v0_vdw = LR[i][j].y[1].CEvd; - v0_ele = LR[i][j].y[1].CEclmb; - fh[r] = fh[r-1]; - fvdw[r] = fvdw[r-1]; - fCEvd[r] = fCEvd[r-1]; - fele[r] = fele[r-1]; - fCEclmb[r] = fCEclmb[r-1]; - vlast_vdw = fCEvd[r-1]; - vlast_ele = fele[r-1]; - - Natural_Cubic_Spline( control->error_ptr, &h[1], &fh[1], - &(LR[i][j].H[1]), control->tabulate+1); - - Complete_Cubic_Spline( control->error_ptr, &h[1], &fvdw[1], v0_vdw, vlast_vdw, - &(LR[i][j].vdW[1]), control->tabulate+1); - - Natural_Cubic_Spline( control->error_ptr, &h[1], &fCEvd[1], - &(LR[i][j].CEvd[1]), control->tabulate+1); - - Complete_Cubic_Spline( control->error_ptr, &h[1], &fele[1], v0_ele, vlast_ele, - &(LR[i][j].ele[1]), control->tabulate+1); - - Natural_Cubic_Spline( control->error_ptr, &h[1], &fCEclmb[1], - &(LR[i][j].CEclmb[1]), control->tabulate+1); - } else { - LR[i][j].n = 0; - } - } - } - } - free(h); - free(fh); - free(fvdw); - free(fCEvd); - free(fele); - free(fCEclmb); - - return 1; -} - - -void Deallocate_Lookup_Tables( reax_system *system ) -{ - int i, j; - int ntypes; - LR_lookup_table ** & LR = system->LR; - - ntypes = system->reax_param.num_atom_types; - - for (i = 0; i < ntypes; ++i) { - for (j = i; j < ntypes; ++j) - if (LR[i][j].n) { - sfree(system->error_ptr, LR[i][j].y, "LR[i,j].y" ); - sfree(system->error_ptr, LR[i][j].H, "LR[i,j].H" ); - sfree(system->error_ptr, LR[i][j].vdW, "LR[i,j].vdW" ); - sfree(system->error_ptr, LR[i][j].CEvd, "LR[i,j].CEvd" ); - sfree(system->error_ptr, LR[i][j].ele, "LR[i,j].ele" ); - sfree(system->error_ptr, LR[i][j].CEclmb, "LR[i,j].CEclmb" ); - } - sfree(system->error_ptr, LR[i], "LR[i]" ); - } - sfree(system->error_ptr, LR, "LR" ); -} diff --git a/src/REAXFF/reaxc_lookup.h b/src/REAXFF/reaxc_lookup.h deleted file mode 100644 index abbac23e1f..0000000000 --- a/src/REAXFF/reaxc_lookup.h +++ /dev/null @@ -1,49 +0,0 @@ -// clang-format off -/*---------------------------------------------------------------------- - PuReMD - Purdue ReaxFF Molecular Dynamics Program - - Copyright (2010) Purdue University - Hasan Metin Aktulga, hmaktulga@lbl.gov - Joseph Fogarty, jcfogart@mail.usf.edu - Sagar Pandit, pandit@usf.edu - Ananth Y Grama, ayg@cs.purdue.edu - - Please cite the related publication: - H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama, - "Parallel Reactive Molecular Dynamics: Numerical Methods and - Algorithmic Techniques", Parallel Computing, in press. - - This program is free software; you can redistribute it and/or - modify it under the terms of the GNU General Public License as - published by the Free Software Foundation; either version 2 of - the License, or (at your option) any later version. - - This program is distributed in the hope that it will be useful, - but WITHOUT ANY WARRANTY; without even the implied warranty of - MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. - See the GNU General Public License for more details: - . - ----------------------------------------------------------------------*/ - -#ifndef __LOOKUP_H_ -#define __LOOKUP_H_ - -#include "reaxc_types.h" -namespace LAMMPS_NS { class Error; } - -void Tridiagonal_Solve( const double *a, const double *b, - double *c, double *d, double *x, unsigned int n); - -void Natural_Cubic_Spline( LAMMPS_NS::Error*, const double *h, const double *f, - cubic_spline_coef *coef, unsigned int n ); - -void Complete_Cubic_Spline( LAMMPS_NS::Error*, const double *h, const double *f, - double v0, double vlast, cubic_spline_coef *coef, - unsigned int n ); - -int Init_Lookup_Tables( reax_system*, control_params*, storage*, - mpi_datatypes*, char* ); - -void Deallocate_Lookup_Tables( reax_system* ); - -#endif diff --git a/src/REAXFF/reaxc_multi_body.h b/src/REAXFF/reaxc_multi_body.h deleted file mode 100644 index 5d60140b44..0000000000 --- a/src/REAXFF/reaxc_multi_body.h +++ /dev/null @@ -1,36 +0,0 @@ -// clang-format off -/*---------------------------------------------------------------------- - PuReMD - Purdue ReaxFF Molecular Dynamics Program - - Copyright (2010) Purdue University - Hasan Metin Aktulga, hmaktulga@lbl.gov - Joseph Fogarty, jcfogart@mail.usf.edu - Sagar Pandit, pandit@usf.edu - Ananth Y Grama, ayg@cs.purdue.edu - - Please cite the related publication: - H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama, - "Parallel Reactive Molecular Dynamics: Numerical Methods and - Algorithmic Techniques", Parallel Computing, in press. - - This program is free software; you can redistribute it and/or - modify it under the terms of the GNU General Public License as - published by the Free Software Foundation; either version 2 of - the License, or (at your option) any later version. - - This program is distributed in the hope that it will be useful, - but WITHOUT ANY WARRANTY; without even the implied warranty of - MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. - See the GNU General Public License for more details: - . - ----------------------------------------------------------------------*/ - -#ifndef __MULTI_BODY_H_ -#define __MULTI_BODY_H_ - -#include "reaxc_types.h" - -void Atom_Energy( reax_system*, control_params*, simulation_data*, - storage*, reax_list**, output_controls* ); - -#endif diff --git a/src/REAXFF/reaxc_nonbonded.cpp b/src/REAXFF/reaxc_nonbonded.cpp deleted file mode 100644 index 31265bd2e8..0000000000 --- a/src/REAXFF/reaxc_nonbonded.cpp +++ /dev/null @@ -1,433 +0,0 @@ -// clang-format off -/*---------------------------------------------------------------------- - PuReMD - Purdue ReaxFF Molecular Dynamics Program - - Copyright (2010) Purdue University - Hasan Metin Aktulga, hmaktulga@lbl.gov - Joseph Fogarty, jcfogart@mail.usf.edu - Sagar Pandit, pandit@usf.edu - Ananth Y Grama, ayg@cs.purdue.edu - - Please cite the related publication: - H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama, - "Parallel Reactive Molecular Dynamics: Numerical Methods and - Algorithmic Techniques", Parallel Computing, in press. - - This program is free software; you can redistribute it and/or - modify it under the terms of the GNU General Public License as - published by the Free Software Foundation; either version 2 of - the License, or (at your option) any later version. - - This program is distributed in the hope that it will be useful, - but WITHOUT ANY WARRANTY; without even the implied warranty of - MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. - See the GNU General Public License for more details: - . - ----------------------------------------------------------------------*/ - -#include "reaxc_nonbonded.h" -#include -#include "pair.h" -#include "reaxc_defs.h" -#include "reaxc_types.h" -#include "reaxc_list.h" -#include "reaxc_vector.h" - -void vdW_Coulomb_Energy( reax_system *system, control_params *control, - simulation_data *data, storage *workspace, - reax_list **lists, output_controls * /*out_control*/ ) -{ - int i, j, pj, natoms; - int start_i, end_i, flag; - rc_tagint orig_i, orig_j; - double p_vdW1, p_vdW1i; - double powr_vdW1, powgi_vdW1; - double tmp, r_ij, fn13, exp1, exp2; - double Tap, dTap, dfn13, CEvd, CEclmb, de_core; - double dr3gamij_1, dr3gamij_3; - double e_ele, e_vdW, e_core, SMALL = 0.0001; - double e_lg, de_lg, r_ij5, r_ij6, re6; - rvec temp, ext_press; - two_body_parameters *twbp; - far_neighbor_data *nbr_pj; - reax_list *far_nbrs; - - // Tallying variables: - double pe_vdw, f_tmp, delij[3]; - - natoms = system->n; - far_nbrs = (*lists) + FAR_NBRS; - p_vdW1 = system->reax_param.gp.l[28]; - p_vdW1i = 1.0 / p_vdW1; - e_core = 0; - e_vdW = 0; - e_lg = de_lg = 0.0; - - for (i = 0; i < natoms; ++i) { - if (system->my_atoms[i].type < 0) continue; - start_i = Start_Index(i, far_nbrs); - end_i = End_Index(i, far_nbrs); - orig_i = system->my_atoms[i].orig_id; - - for (pj = start_i; pj < end_i; ++pj) { - nbr_pj = &(far_nbrs->select.far_nbr_list[pj]); - j = nbr_pj->nbr; - if (system->my_atoms[j].type < 0) continue; - orig_j = system->my_atoms[j].orig_id; - - flag = 0; - if (nbr_pj->d <= control->nonb_cut) { - if (j < natoms) flag = 1; - else if (orig_i < orig_j) flag = 1; - else if (orig_i == orig_j) { - if (nbr_pj->dvec[2] > SMALL) flag = 1; - else if (fabs(nbr_pj->dvec[2]) < SMALL) { - if (nbr_pj->dvec[1] > SMALL) flag = 1; - else if (fabs(nbr_pj->dvec[1]) < SMALL && nbr_pj->dvec[0] > SMALL) - flag = 1; - } - } - } - - if (flag) { - - r_ij = nbr_pj->d; - twbp = &(system->reax_param.tbp[ system->my_atoms[i].type ] - [ system->my_atoms[j].type ]); - - Tap = workspace->Tap[7] * r_ij + workspace->Tap[6]; - Tap = Tap * r_ij + workspace->Tap[5]; - Tap = Tap * r_ij + workspace->Tap[4]; - Tap = Tap * r_ij + workspace->Tap[3]; - Tap = Tap * r_ij + workspace->Tap[2]; - Tap = Tap * r_ij + workspace->Tap[1]; - Tap = Tap * r_ij + workspace->Tap[0]; - - dTap = 7*workspace->Tap[7] * r_ij + 6*workspace->Tap[6]; - dTap = dTap * r_ij + 5*workspace->Tap[5]; - dTap = dTap * r_ij + 4*workspace->Tap[4]; - dTap = dTap * r_ij + 3*workspace->Tap[3]; - dTap = dTap * r_ij + 2*workspace->Tap[2]; - dTap += workspace->Tap[1]/r_ij; - - /*vdWaals Calculations*/ - if (system->reax_param.gp.vdw_type==1 || system->reax_param.gp.vdw_type==3) - { // shielding - powr_vdW1 = pow(r_ij, p_vdW1); - powgi_vdW1 = pow( 1.0 / twbp->gamma_w, p_vdW1); - - fn13 = pow( powr_vdW1 + powgi_vdW1, p_vdW1i ); - exp1 = exp( twbp->alpha * (1.0 - fn13 / twbp->r_vdW) ); - exp2 = exp( 0.5 * twbp->alpha * (1.0 - fn13 / twbp->r_vdW) ); - - e_vdW = twbp->D * (exp1 - 2.0 * exp2); - data->my_en.e_vdW += Tap * e_vdW; - - dfn13 = pow( powr_vdW1 + powgi_vdW1, p_vdW1i - 1.0) * - pow(r_ij, p_vdW1 - 2.0); - - CEvd = dTap * e_vdW - - Tap * twbp->D * (twbp->alpha / twbp->r_vdW) * (exp1 - exp2) * dfn13; - } - else { // no shielding - exp1 = exp( twbp->alpha * (1.0 - r_ij / twbp->r_vdW) ); - exp2 = exp( 0.5 * twbp->alpha * (1.0 - r_ij / twbp->r_vdW) ); - - e_vdW = twbp->D * (exp1 - 2.0 * exp2); - data->my_en.e_vdW += Tap * e_vdW; - - CEvd = dTap * e_vdW - - Tap * twbp->D * (twbp->alpha / twbp->r_vdW) * (exp1 - exp2) / r_ij; - } - - if (system->reax_param.gp.vdw_type==2 || system->reax_param.gp.vdw_type==3) - { // inner wall - e_core = twbp->ecore * exp(twbp->acore * (1.0-(r_ij/twbp->rcore))); - data->my_en.e_vdW += Tap * e_core; - - de_core = -(twbp->acore/twbp->rcore) * e_core; - CEvd += dTap * e_core + Tap * de_core / r_ij; - - // lg correction, only if lgvdw is yes - if (control->lgflag) { - r_ij5 = pow( r_ij, 5.0 ); - r_ij6 = pow( r_ij, 6.0 ); - re6 = pow( twbp->lgre, 6.0 ); - e_lg = -(twbp->lgcij/( r_ij6 + re6 )); - data->my_en.e_vdW += Tap * e_lg; - - de_lg = -6.0 * e_lg * r_ij5 / ( r_ij6 + re6 ) ; - CEvd += dTap * e_lg + Tap * de_lg / r_ij; - } - - } - - /*Coulomb Calculations*/ - dr3gamij_1 = ( r_ij * r_ij * r_ij + twbp->gamma ); - dr3gamij_3 = pow( dr3gamij_1 , 0.33333333333333 ); - - tmp = Tap / dr3gamij_3; - data->my_en.e_ele += e_ele = - C_ele * system->my_atoms[i].q * system->my_atoms[j].q * tmp; - - CEclmb = C_ele * system->my_atoms[i].q * system->my_atoms[j].q * - ( dTap - Tap * r_ij / dr3gamij_1 ) / dr3gamij_3; - - /* tally into per-atom energy */ - if (system->pair_ptr->evflag || system->pair_ptr->vflag_atom) { - pe_vdw = Tap * (e_vdW + e_core + e_lg); - rvec_ScaledSum( delij, 1., system->my_atoms[i].x, - -1., system->my_atoms[j].x ); - f_tmp = -(CEvd + CEclmb); - system->pair_ptr->ev_tally(i,j,natoms,1,pe_vdw,e_ele, - f_tmp,delij[0],delij[1],delij[2]); - } - - if (control->virial == 0) { - rvec_ScaledAdd( workspace->f[i], -(CEvd + CEclmb), nbr_pj->dvec ); - rvec_ScaledAdd( workspace->f[j], +(CEvd + CEclmb), nbr_pj->dvec ); - } else { /* NPT, iNPT or sNPT */ - rvec_Scale( temp, CEvd + CEclmb, nbr_pj->dvec ); - - rvec_ScaledAdd( workspace->f[i], -1., temp ); - rvec_Add( workspace->f[j], temp ); - - rvec_iMultiply( ext_press, nbr_pj->rel_box, temp ); - rvec_Add( data->my_ext_press, ext_press ); - } - } - } - } - - Compute_Polarization_Energy( system, data ); -} - - - -void Tabulated_vdW_Coulomb_Energy( reax_system *system,control_params *control, - simulation_data *data, storage *workspace, - reax_list **lists, - output_controls * /*out_control*/ ) -{ - int i, j, pj, r, natoms; - int type_i, type_j, tmin, tmax; - int start_i, end_i, flag; - rc_tagint orig_i, orig_j; - double r_ij, base, dif; - double e_vdW, e_ele; - double CEvd, CEclmb, SMALL = 0.0001; - double f_tmp, delij[3]; - - rvec temp, ext_press; - far_neighbor_data *nbr_pj; - reax_list *far_nbrs; - LR_lookup_table *t; - LR_lookup_table ** & LR = system->LR; - - natoms = system->n; - far_nbrs = (*lists) + FAR_NBRS; - - e_ele = e_vdW = 0; - - for (i = 0; i < natoms; ++i) { - type_i = system->my_atoms[i].type; - if (type_i < 0) continue; - start_i = Start_Index(i,far_nbrs); - end_i = End_Index(i,far_nbrs); - orig_i = system->my_atoms[i].orig_id; - - for (pj = start_i; pj < end_i; ++pj) { - nbr_pj = &(far_nbrs->select.far_nbr_list[pj]); - j = nbr_pj->nbr; - type_j = system->my_atoms[j].type; - if (type_j < 0) continue; - orig_j = system->my_atoms[j].orig_id; - - flag = 0; - if (nbr_pj->d <= control->nonb_cut) { - if (j < natoms) flag = 1; - else if (orig_i < orig_j) flag = 1; - else if (orig_i == orig_j) { - if (nbr_pj->dvec[2] > SMALL) flag = 1; - else if (fabs(nbr_pj->dvec[2]) < SMALL) { - if (nbr_pj->dvec[1] > SMALL) flag = 1; - else if (fabs(nbr_pj->dvec[1]) < SMALL && nbr_pj->dvec[0] > SMALL) - flag = 1; - } - } - } - - if (flag) { - - r_ij = nbr_pj->d; - tmin = MIN( type_i, type_j ); - tmax = MAX( type_i, type_j ); - t = &( LR[tmin][tmax] ); - - /* Cubic Spline Interpolation */ - r = (int)(r_ij * t->inv_dx); - if (r == 0) ++r; - base = (double)(r+1) * t->dx; - dif = r_ij - base; - - e_vdW = ((t->vdW[r].d*dif + t->vdW[r].c)*dif + t->vdW[r].b)*dif + - t->vdW[r].a; - - e_ele = ((t->ele[r].d*dif + t->ele[r].c)*dif + t->ele[r].b)*dif + - t->ele[r].a; - e_ele *= system->my_atoms[i].q * system->my_atoms[j].q; - - data->my_en.e_vdW += e_vdW; - data->my_en.e_ele += e_ele; - - CEvd = ((t->CEvd[r].d*dif + t->CEvd[r].c)*dif + t->CEvd[r].b)*dif + - t->CEvd[r].a; - - CEclmb = ((t->CEclmb[r].d*dif+t->CEclmb[r].c)*dif+t->CEclmb[r].b)*dif + - t->CEclmb[r].a; - CEclmb *= system->my_atoms[i].q * system->my_atoms[j].q; - - /* tally into per-atom energy */ - if (system->pair_ptr->evflag || system->pair_ptr->vflag_atom) { - rvec_ScaledSum( delij, 1., system->my_atoms[i].x, - -1., system->my_atoms[j].x ); - f_tmp = -(CEvd + CEclmb); - system->pair_ptr->ev_tally(i,j,natoms,1,e_vdW,e_ele, - f_tmp,delij[0],delij[1],delij[2]); - } - - if (control->virial == 0) { - rvec_ScaledAdd( workspace->f[i], -(CEvd + CEclmb), nbr_pj->dvec ); - rvec_ScaledAdd( workspace->f[j], +(CEvd + CEclmb), nbr_pj->dvec ); - } else { // NPT, iNPT or sNPT - rvec_Scale( temp, CEvd + CEclmb, nbr_pj->dvec ); - - rvec_ScaledAdd( workspace->f[i], -1., temp ); - rvec_Add( workspace->f[j], temp ); - - rvec_iMultiply( ext_press, nbr_pj->rel_box, temp ); - rvec_Add( data->my_ext_press, ext_press ); - } - } - } - } - - Compute_Polarization_Energy( system, data ); -} - - - -void Compute_Polarization_Energy( reax_system *system, simulation_data *data ) -{ - int i, type_i; - double q, en_tmp; - - data->my_en.e_pol = 0.0; - for (i = 0; i < system->n; i++) { - type_i = system->my_atoms[i].type; - if (type_i < 0) continue; - q = system->my_atoms[i].q; - - en_tmp = KCALpMOL_to_EV * (system->reax_param.sbp[type_i].chi * q + - (system->reax_param.sbp[type_i].eta / 2.) * SQR(q)); - data->my_en.e_pol += en_tmp; - - /* tally into per-atom energy */ - if (system->pair_ptr->evflag) - system->pair_ptr->ev_tally(i,i,system->n,1,0.0,en_tmp,0.0,0.0,0.0,0.0); - } -} - -void LR_vdW_Coulomb( reax_system *system, storage *workspace, - control_params *control, int i, int j, double r_ij, LR_data *lr ) -{ - double p_vdW1 = system->reax_param.gp.l[28]; - double p_vdW1i = 1.0 / p_vdW1; - double powr_vdW1, powgi_vdW1; - double tmp, fn13, exp1, exp2; - double Tap, dTap, dfn13; - double dr3gamij_1, dr3gamij_3; - double e_core, de_core; - double e_lg, de_lg, r_ij5, r_ij6, re6; - two_body_parameters *twbp; - - twbp = &(system->reax_param.tbp[i][j]); - e_core = 0; - de_core = 0; - e_lg = de_lg = 0.0; - - /* calculate taper and its derivative */ - Tap = workspace->Tap[7] * r_ij + workspace->Tap[6]; - Tap = Tap * r_ij + workspace->Tap[5]; - Tap = Tap * r_ij + workspace->Tap[4]; - Tap = Tap * r_ij + workspace->Tap[3]; - Tap = Tap * r_ij + workspace->Tap[2]; - Tap = Tap * r_ij + workspace->Tap[1]; - Tap = Tap * r_ij + workspace->Tap[0]; - - dTap = 7*workspace->Tap[7] * r_ij + 6*workspace->Tap[6]; - dTap = dTap * r_ij + 5*workspace->Tap[5]; - dTap = dTap * r_ij + 4*workspace->Tap[4]; - dTap = dTap * r_ij + 3*workspace->Tap[3]; - dTap = dTap * r_ij + 2*workspace->Tap[2]; - dTap += workspace->Tap[1]/r_ij; - - /*vdWaals Calculations*/ - if (system->reax_param.gp.vdw_type==1 || system->reax_param.gp.vdw_type==3) - { // shielding - powr_vdW1 = pow(r_ij, p_vdW1); - powgi_vdW1 = pow( 1.0 / twbp->gamma_w, p_vdW1); - - fn13 = pow( powr_vdW1 + powgi_vdW1, p_vdW1i ); - exp1 = exp( twbp->alpha * (1.0 - fn13 / twbp->r_vdW) ); - exp2 = exp( 0.5 * twbp->alpha * (1.0 - fn13 / twbp->r_vdW) ); - - lr->e_vdW = Tap * twbp->D * (exp1 - 2.0 * exp2); - - dfn13 = pow( powr_vdW1 + powgi_vdW1, p_vdW1i-1.0) * pow(r_ij, p_vdW1-2.0); - - lr->CEvd = dTap * twbp->D * (exp1 - 2.0 * exp2) - - Tap * twbp->D * (twbp->alpha / twbp->r_vdW) * (exp1 - exp2) * dfn13; - } - else { // no shielding - exp1 = exp( twbp->alpha * (1.0 - r_ij / twbp->r_vdW) ); - exp2 = exp( 0.5 * twbp->alpha * (1.0 - r_ij / twbp->r_vdW) ); - - lr->e_vdW = Tap * twbp->D * (exp1 - 2.0 * exp2); - lr->CEvd = dTap * twbp->D * (exp1 - 2.0 * exp2) - - Tap * twbp->D * (twbp->alpha / twbp->r_vdW) * (exp1 - exp2) / r_ij; - } - - if (system->reax_param.gp.vdw_type==2 || system->reax_param.gp.vdw_type==3) - { // inner wall - e_core = twbp->ecore * exp(twbp->acore * (1.0-(r_ij/twbp->rcore))); - lr->e_vdW += Tap * e_core; - - de_core = -(twbp->acore/twbp->rcore) * e_core; - lr->CEvd += dTap * e_core + Tap * de_core / r_ij; - - // lg correction, only if lgvdw is yes - if (control->lgflag) { - r_ij5 = pow( r_ij, 5.0 ); - r_ij6 = pow( r_ij, 6.0 ); - re6 = pow( twbp->lgre, 6.0 ); - e_lg = -(twbp->lgcij/( r_ij6 + re6 )); - lr->e_vdW += Tap * e_lg; - - de_lg = -6.0 * e_lg * r_ij5 / ( r_ij6 + re6 ) ; - lr->CEvd += dTap * e_lg + Tap * de_lg/r_ij; - } - - } - - - /* Coulomb calculations */ - dr3gamij_1 = ( r_ij * r_ij * r_ij + twbp->gamma ); - dr3gamij_3 = pow( dr3gamij_1 , 0.33333333333333 ); - - tmp = Tap / dr3gamij_3; - lr->H = EV_to_KCALpMOL * tmp; - lr->e_ele = C_ele * tmp; - - lr->CEclmb = C_ele * ( dTap - Tap * r_ij / dr3gamij_1 ) / dr3gamij_3; -} diff --git a/src/REAXFF/reaxc_nonbonded.h b/src/REAXFF/reaxc_nonbonded.h deleted file mode 100644 index 64c69e9f30..0000000000 --- a/src/REAXFF/reaxc_nonbonded.h +++ /dev/null @@ -1,44 +0,0 @@ -// clang-format off -/*---------------------------------------------------------------------- - PuReMD - Purdue ReaxFF Molecular Dynamics Program - - Copyright (2010) Purdue University - Hasan Metin Aktulga, hmaktulga@lbl.gov - Joseph Fogarty, jcfogart@mail.usf.edu - Sagar Pandit, pandit@usf.edu - Ananth Y Grama, ayg@cs.purdue.edu - - Please cite the related publication: - H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama, - "Parallel Reactive Molecular Dynamics: Numerical Methods and - Algorithmic Techniques", Parallel Computing, in press. - - This program is free software; you can redistribute it and/or - modify it under the terms of the GNU General Public License as - published by the Free Software Foundation; either version 2 of - the License, or (at your option) any later version. - - This program is distributed in the hope that it will be useful, - but WITHOUT ANY WARRANTY; without even the implied warranty of - MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. - See the GNU General Public License for more details: - . - ----------------------------------------------------------------------*/ - -#ifndef __NONBONDED_H_ -#define __NONBONDED_H_ - -#include "reaxc_types.h" - -void vdW_Coulomb_Energy( reax_system*, control_params*, simulation_data*, - storage*, reax_list**, output_controls* ); - -void Tabulated_vdW_Coulomb_Energy( reax_system*, control_params*, - simulation_data*, storage*, - reax_list**, output_controls* ); - -void Compute_Polarization_Energy( reax_system*, simulation_data* ); - -void LR_vdW_Coulomb( reax_system*, storage*, control_params*, - int, int, double, LR_data* ); -#endif diff --git a/src/REAXFF/reaxc_reset_tools.cpp b/src/REAXFF/reaxc_reset_tools.cpp deleted file mode 100644 index adfde2494c..0000000000 --- a/src/REAXFF/reaxc_reset_tools.cpp +++ /dev/null @@ -1,197 +0,0 @@ -// clang-format off -/*---------------------------------------------------------------------- - PuReMD - Purdue ReaxFF Molecular Dynamics Program - - Copyright (2010) Purdue University - Hasan Metin Aktulga, hmaktulga@lbl.gov - Joseph Fogarty, jcfogart@mail.usf.edu - Sagar Pandit, pandit@usf.edu - Ananth Y Grama, ayg@cs.purdue.edu - - Please cite the related publication: - H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama, - "Parallel Reactive Molecular Dynamics: Numerical Methods and - Algorithmic Techniques", Parallel Computing, in press. - - This program is free software; you can redistribute it and/or - modify it under the terms of the GNU General Public License as - published by the Free Software Foundation; either version 2 of - the License, or (at your option) any later version. - - This program is distributed in the hope that it will be useful, - but WITHOUT ANY WARRANTY; without even the implied warranty of - MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. - See the GNU General Public License for more details: - . - ----------------------------------------------------------------------*/ - -#include "reaxc_reset_tools.h" -#include "reaxc_defs.h" -#include "reaxc_list.h" -#include "reaxc_tool_box.h" -#include "reaxc_vector.h" - -#include "error.h" - -#include -#include - -void Reset_Atoms( reax_system* system, control_params *control ) -{ - int i; - reax_atom *atom; - - system->numH = 0; - if (control->hbond_cut > 0) - for (i = 0; i < system->n; ++i) { - atom = &(system->my_atoms[i]); - if (atom->type < 0) continue; - if (system->reax_param.sbp[ atom->type ].p_hbond == 1) - atom->Hindex = system->numH++; - else atom->Hindex = -1; - } -} - - -void Reset_Energies( energy_data *en ) -{ - en->e_bond = 0; - en->e_ov = 0; - en->e_un = 0; - en->e_lp = 0; - en->e_ang = 0; - en->e_pen = 0; - en->e_coa = 0; - en->e_hb = 0; - en->e_tor = 0; - en->e_con = 0; - en->e_vdW = 0; - en->e_ele = 0; - en->e_pol = 0; - - en->e_pot = 0; - en->e_kin = 0; - en->e_tot = 0; -} - - -void Reset_Temperatures( simulation_data *data ) -{ - data->therm.T = 0; -} - - -void Reset_Pressures( simulation_data *data ) -{ - data->flex_bar.P_scalar = 0; - rtensor_MakeZero( data->flex_bar.P ); - - data->iso_bar.P = 0; - rvec_MakeZero( data->int_press ); - rvec_MakeZero( data->my_ext_press ); - rvec_MakeZero( data->ext_press ); -} - - -void Reset_Simulation_Data( simulation_data* data, int /*virial*/ ) -{ - Reset_Energies( &data->my_en ); - Reset_Energies( &data->sys_en ); - Reset_Temperatures( data ); - Reset_Pressures( data ); -} - - -void Reset_Timing( reax_timing *rt ) -{ - rt->total = MPI_Wtime(); - rt->comm = 0; - rt->nbrs = 0; - rt->init_forces = 0; - rt->bonded = 0; - rt->nonb = 0; - rt->qEq = 0; - rt->s_matvecs = 0; - rt->t_matvecs = 0; -} - -void Reset_Workspace( reax_system *system, storage *workspace ) -{ - memset( workspace->total_bond_order, 0, system->total_cap * sizeof( double ) ); - memset( workspace->dDeltap_self, 0, system->total_cap * sizeof( rvec ) ); - memset( workspace->CdDelta, 0, system->total_cap * sizeof( double ) ); - memset( workspace->f, 0, system->total_cap * sizeof( rvec ) ); - -} - - -void Reset_Neighbor_Lists( reax_system *system, control_params *control, - storage *workspace, reax_list **lists ) -{ - int i, total_bonds, Hindex, total_hbonds; - reax_list *bonds, *hbonds; - - /* bonds list */ - if (system->N > 0) { - bonds = (*lists) + BONDS; - total_bonds = 0; - - /* reset start-end indexes */ - for (i = 0; i < system->N; ++i) { - Set_Start_Index( i, total_bonds, bonds ); - Set_End_Index( i, total_bonds, bonds ); - total_bonds += system->my_atoms[i].num_bonds; - } - - /* is reallocation needed? */ - if (total_bonds >= bonds->num_intrs * DANGER_ZONE) { - workspace->realloc.bonds = 1; - if (total_bonds >= bonds->num_intrs) { - char errmsg[256]; - snprintf(errmsg, 256, "Not enough space for bonds! total=%d allocated=%d\n", - total_bonds, bonds->num_intrs); - control->error_ptr->one(FLERR, errmsg); - } - } - } - - if (control->hbond_cut > 0 && system->numH > 0) { - hbonds = (*lists) + HBONDS; - total_hbonds = 0; - - /* reset start-end indexes */ - for (i = 0; i < system->n; ++i) { - Hindex = system->my_atoms[i].Hindex; - if (Hindex > -1) { - Set_Start_Index( Hindex, total_hbonds, hbonds ); - Set_End_Index( Hindex, total_hbonds, hbonds ); - total_hbonds += system->my_atoms[i].num_hbonds; - } - } - - /* is reallocation needed? */ - if (total_hbonds >= hbonds->num_intrs * 0.90/*DANGER_ZONE*/) { - workspace->realloc.hbonds = 1; - if (total_hbonds >= hbonds->num_intrs) { - char errmsg[256]; - snprintf(errmsg, 256, "Not enough space for hbonds! total=%d allocated=%d\n", - total_hbonds, hbonds->num_intrs); - control->error_ptr->one(FLERR, errmsg); - } - } - } -} - - -void Reset( reax_system *system, control_params *control, simulation_data *data, - storage *workspace, reax_list **lists ) -{ - Reset_Atoms( system, control ); - - Reset_Simulation_Data( data, control->virial ); - - Reset_Workspace( system, workspace ); - - Reset_Neighbor_Lists( system, control, workspace, lists ); - -} diff --git a/src/REAXFF/reaxc_reset_tools.h b/src/REAXFF/reaxc_reset_tools.h deleted file mode 100644 index 15e584eaac..0000000000 --- a/src/REAXFF/reaxc_reset_tools.h +++ /dev/null @@ -1,41 +0,0 @@ -// clang-format off -/*---------------------------------------------------------------------- - PuReMD - Purdue ReaxFF Molecular Dynamics Program - - Copyright (2010) Purdue University - Hasan Metin Aktulga, hmaktulga@lbl.gov - Joseph Fogarty, jcfogart@mail.usf.edu - Sagar Pandit, pandit@usf.edu - Ananth Y Grama, ayg@cs.purdue.edu - - Please cite the related publication: - H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama, - "Parallel Reactive Molecular Dynamics: Numerical Methods and - Algorithmic Techniques", Parallel Computing, in press. - - This program is free software; you can redistribute it and/or - modify it under the terms of the GNU General Public License as - published by the Free Software Foundation; either version 2 of - the License, or (at your option) any later version. - - This program is distributed in the hope that it will be useful, - but WITHOUT ANY WARRANTY; without even the implied warranty of - MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. - See the GNU General Public License for more details: - . - ----------------------------------------------------------------------*/ - -#ifndef __RESET_TOOLS_H_ -#define __RESET_TOOLS_H_ - -#include "reaxc_types.h" - -void Reset_Pressures( simulation_data* ); -void Reset_Simulation_Data( simulation_data*, int ); -void Reset_Timing( reax_timing* ); -void Reset_Workspace( reax_system*, storage* ); -void Reset_Neighbor_Lists( reax_system*, control_params*, storage*, - reax_list** ); -void Reset( reax_system*, control_params*, simulation_data*, storage*, - reax_list** ); -#endif diff --git a/src/REAXFF/reaxc_system_props.cpp b/src/REAXFF/reaxc_system_props.cpp deleted file mode 100644 index ec50692c6f..0000000000 --- a/src/REAXFF/reaxc_system_props.cpp +++ /dev/null @@ -1,87 +0,0 @@ -// clang-format off -/*---------------------------------------------------------------------- - PuReMD - Purdue ReaxFF Molecular Dynamics Program - - Copyright (2010) Purdue University - Hasan Metin Aktulga, hmaktulga@lbl.gov - Joseph Fogarty, jcfogart@mail.usf.edu - Sagar Pandit, pandit@usf.edu - Ananth Y Grama, ayg@cs.purdue.edu - - Please cite the related publication: - H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama, - "Parallel Reactive Molecular Dynamics: Numerical Methods and - Algorithmic Techniques", Parallel Computing, in press. - - This program is free software; you can redistribute it and/or - modify it under the terms of the GNU General Public License as - published by the Free Software Foundation; either version 2 of - the License, or (at your option) any later version. - - This program is distributed in the hope that it will be useful, - but WITHOUT ANY WARRANTY; without even the implied warranty of - MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. - See the GNU General Public License for more details: - . - ----------------------------------------------------------------------*/ - -#include "reaxc_system_props.h" -#include -#include "reaxc_defs.h" - -void Compute_System_Energy( reax_system *system, simulation_data *data, - MPI_Comm comm ) -{ - double my_en[15], sys_en[15]; - - my_en[0] = data->my_en.e_bond; - my_en[1] = data->my_en.e_ov; - my_en[2] = data->my_en.e_un; - my_en[3] = data->my_en.e_lp; - my_en[4] = data->my_en.e_ang; - my_en[5] = data->my_en.e_pen; - my_en[6] = data->my_en.e_coa; - my_en[7] = data->my_en.e_hb; - my_en[8] = data->my_en.e_tor; - my_en[9] = data->my_en.e_con; - my_en[10] = data->my_en.e_vdW; - my_en[11] = data->my_en.e_ele; - my_en[12] = data->my_en.e_pol; - my_en[13] = data->my_en.e_kin; - MPI_Reduce( my_en, sys_en, 14, MPI_DOUBLE, MPI_SUM, MASTER_NODE, comm ); - - data->my_en.e_pot = data->my_en.e_bond + - data->my_en.e_ov + data->my_en.e_un + data->my_en.e_lp + - data->my_en.e_ang + data->my_en.e_pen + data->my_en.e_coa + - data->my_en.e_hb + - data->my_en.e_tor + data->my_en.e_con + - data->my_en.e_vdW + data->my_en.e_ele + data->my_en.e_pol; - - data->my_en.e_tot = data->my_en.e_pot + E_CONV * data->my_en.e_kin; - - if (system->my_rank == MASTER_NODE) { - data->sys_en.e_bond = sys_en[0]; - data->sys_en.e_ov = sys_en[1]; - data->sys_en.e_un = sys_en[2]; - data->sys_en.e_lp = sys_en[3]; - data->sys_en.e_ang = sys_en[4]; - data->sys_en.e_pen = sys_en[5]; - data->sys_en.e_coa = sys_en[6]; - data->sys_en.e_hb = sys_en[7]; - data->sys_en.e_tor = sys_en[8]; - data->sys_en.e_con = sys_en[9]; - data->sys_en.e_vdW = sys_en[10]; - data->sys_en.e_ele = sys_en[11]; - data->sys_en.e_pol = sys_en[12]; - data->sys_en.e_kin = sys_en[13]; - - data->sys_en.e_pot = data->sys_en.e_bond + - data->sys_en.e_ov + data->sys_en.e_un + data->sys_en.e_lp + - data->sys_en.e_ang + data->sys_en.e_pen + data->sys_en.e_coa + - data->sys_en.e_hb + - data->sys_en.e_tor + data->sys_en.e_con + - data->sys_en.e_vdW + data->sys_en.e_ele + data->sys_en.e_pol; - - data->sys_en.e_tot = data->sys_en.e_pot + E_CONV * data->sys_en.e_kin; - } -} diff --git a/src/REAXFF/reaxc_system_props.h b/src/REAXFF/reaxc_system_props.h deleted file mode 100644 index 27c80d02bf..0000000000 --- a/src/REAXFF/reaxc_system_props.h +++ /dev/null @@ -1,36 +0,0 @@ -// clang-format off -/*---------------------------------------------------------------------- - PuReMD - Purdue ReaxFF Molecular Dynamics Program - - Copyright (2010) Purdue University - Hasan Metin Aktulga, hmaktulga@lbl.gov - Joseph Fogarty, jcfogart@mail.usf.edu - Sagar Pandit, pandit@usf.edu - Ananth Y Grama, ayg@cs.purdue.edu - - Please cite the related publication: - H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama, - "Parallel Reactive Molecular Dynamics: Numerical Methods and - Algorithmic Techniques", Parallel Computing, in press. - - This program is free software; you can redistribute it and/or - modify it under the terms of the GNU General Public License as - published by the Free Software Foundation; either version 2 of - the License, or (at your option) any later version. - - This program is distributed in the hope that it will be useful, - but WITHOUT ANY WARRANTY; without even the implied warranty of - MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. - See the GNU General Public License for more details: - . - ----------------------------------------------------------------------*/ - -#ifndef __SYSTEM_PROP_H_ -#define __SYSTEM_PROP_H_ - -#include "reaxc_types.h" -#include - -void Compute_System_Energy( reax_system*, simulation_data*, MPI_Comm ); - -#endif diff --git a/src/REAXFF/reaxc_tool_box.cpp b/src/REAXFF/reaxc_tool_box.cpp deleted file mode 100644 index b047954d22..0000000000 --- a/src/REAXFF/reaxc_tool_box.cpp +++ /dev/null @@ -1,126 +0,0 @@ -// clang-format off -/*---------------------------------------------------------------------- - PuReMD - Purdue ReaxFF Molecular Dynamics Program - - Copyright (2010) Purdue University - Hasan Metin Aktulga, hmaktulga@lbl.gov - Joseph Fogarty, jcfogart@mail.usf.edu - Sagar Pandit, pandit@usf.edu - Ananth Y Grama, ayg@cs.purdue.edu - - Please cite the related publication: - H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama, - "Parallel Reactive Molecular Dynamics: Numerical Methods and - Algorithmic Techniques", Parallel Computing, in press. - - This program is free software; you can redistribute it and/or - modify it under the terms of the GNU General Public License as - published by the Free Software Foundation; either version 2 of - the License, or (at your option) any later version. - - This program is distributed in the hope that it will be useful, - but WITHOUT ANY WARRANTY; without even the implied warranty of - MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. - See the GNU General Public License for more details: - . - ----------------------------------------------------------------------*/ - -#include "reaxc_tool_box.h" -#include "reaxc_defs.h" - -#include -#include -#include - -#include "error.h" - -int Tokenize( char* s, char*** tok ) -{ - char test[MAX_LINE]; - const char *sep = (const char *)"\t \n\r\f!="; - char *word; - int count=0; - - strncpy( test, s, MAX_LINE-1); - - for (word = strtok(test, sep); word; word = strtok(nullptr, sep)) { - strncpy( (*tok)[count], word, MAX_LINE ); - count++; - } - - return count; -} - -/* safe malloc */ -void *smalloc( LAMMPS_NS::Error *error_ptr, rc_bigint n, const char *name ) -{ - void *ptr; - - if (n <= 0) { - auto errmsg = fmt::format("Trying to allocate {} bytes for array {}. " - "returning NULL.", n, name); - if (error_ptr) error_ptr->one(FLERR,errmsg); - else fputs(errmsg.c_str(),stderr); - - return nullptr; - } - - ptr = malloc( n ); - if (ptr == nullptr) { - auto errmsg = fmt::format("Failed to allocate {} bytes for array {}", - n, name); - if (error_ptr) error_ptr->one(FLERR,errmsg); - else fputs(errmsg.c_str(),stderr); - } - - return ptr; -} - -/* safe calloc */ -void *scalloc( LAMMPS_NS::Error *error_ptr, rc_bigint n, rc_bigint size, const char *name ) -{ - void *ptr; - - if (n <= 0) { - auto errmsg = fmt::format("Trying to allocate {} elements for array {}. " - "returning NULL.\n", n, name); - if (error_ptr) error_ptr->one(FLERR,errmsg); - else fputs(errmsg.c_str(),stderr); - return nullptr; - } - - if (size <= 0) { - auto errmsg = fmt::format("Elements size for array {} is {}. " - "returning NULL", name, size); - if (error_ptr) error_ptr->one(FLERR,errmsg); - else fputs(errmsg.c_str(),stderr); - return nullptr; - } - - ptr = calloc( n, size ); - if (ptr == nullptr) { - auto errmsg = fmt::format("Failed to allocate {} bytes for array {}", - n*size, name); - if (error_ptr) error_ptr->one(FLERR,errmsg); - else fputs(errmsg.c_str(),stderr); - } - - return ptr; -} - - -/* safe free */ -void sfree( LAMMPS_NS::Error* error_ptr, void *ptr, const char *name ) -{ - if (ptr == nullptr) { - auto errmsg = fmt::format("Trying to free the already free()'d pointer {}", - name); - if (error_ptr) error_ptr->one(FLERR,errmsg); - else fputs(errmsg.c_str(),stderr); - return; - } - - free(ptr); - ptr = nullptr; -} - diff --git a/src/REAXFF/reaxc_tool_box.h b/src/REAXFF/reaxc_tool_box.h deleted file mode 100644 index 6dc6217c92..0000000000 --- a/src/REAXFF/reaxc_tool_box.h +++ /dev/null @@ -1,41 +0,0 @@ -// clang-format off -/*---------------------------------------------------------------------- - PuReMD - Purdue ReaxFF Molecular Dynamics Program - - Copyright (2010) Purdue University - Hasan Metin Aktulga, hmaktulga@lbl.gov - Joseph Fogarty, jcfogart@mail.usf.edu - Sagar Pandit, pandit@usf.edu - Ananth Y Grama, ayg@cs.purdue.edu - - Please cite the related publication: - H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama, - "Parallel Reactive Molecular Dynamics: Numerical Methods and - Algorithmic Techniques", Parallel Computing, in press. - - This program is free software; you can redistribute it and/or - modify it under the terms of the GNU General Public License as - published by the Free Software Foundation; either version 2 of - the License, or (at your option) any later version. - - This program is distributed in the hope that it will be useful, - but WITHOUT ANY WARRANTY; without even the implied warranty of - MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. - See the GNU General Public License for more details: - . - ----------------------------------------------------------------------*/ - -#ifndef __TOOL_BOX_H_ -#define __TOOL_BOX_H_ - -#include "reaxc_types.h" -namespace LAMMPS_NS { class Error; } - -/* from io_tools.h */ -int Tokenize( char*, char*** ); - -/* from lammps */ -void *smalloc( LAMMPS_NS::Error*, rc_bigint, const char* ); -void *scalloc( LAMMPS_NS::Error*, rc_bigint, rc_bigint, const char* ); -void sfree( LAMMPS_NS::Error*, void*, const char* ); -#endif diff --git a/src/REAXFF/reaxc_torsion_angles.cpp b/src/REAXFF/reaxc_torsion_angles.cpp deleted file mode 100644 index de23597fd8..0000000000 --- a/src/REAXFF/reaxc_torsion_angles.cpp +++ /dev/null @@ -1,480 +0,0 @@ -// clang-format off -/*---------------------------------------------------------------------- - PuReMD - Purdue ReaxFF Molecular Dynamics Program - - Copyright (2010) Purdue University - Hasan Metin Aktulga, hmaktulga@lbl.gov - Joseph Fogarty, jcfogart@mail.usf.edu - Sagar Pandit, pandit@usf.edu - Ananth Y Grama, ayg@cs.purdue.edu - - Please cite the related publication: - H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama, - "Parallel Reactive Molecular Dynamics: Numerical Methods and - Algorithmic Techniques", Parallel Computing, in press. - - This program is free software; you can redistribute it and/or - modify it under the terms of the GNU General Public License as - published by the Free Software Foundation; either version 2 of - the License, or (at your option) any later version. - - This program is distributed in the hope that it will be useful, - but WITHOUT ANY WARRANTY; without even the implied warranty of - MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. - See the GNU General Public License for more details: - . - ----------------------------------------------------------------------*/ - -#include "reaxc_torsion_angles.h" -#include -#include "pair.h" -#include "reaxc_defs.h" -#include "reaxc_list.h" -#include "reaxc_vector.h" - -#define MIN_SINE 1e-10 - -double Calculate_Omega( rvec dvec_ij, double r_ij, - rvec dvec_jk, double r_jk, - rvec dvec_kl, double r_kl, - rvec dvec_li, double r_li, - three_body_interaction_data *p_ijk, - three_body_interaction_data *p_jkl, - rvec dcos_omega_di, rvec dcos_omega_dj, - rvec dcos_omega_dk, rvec dcos_omega_dl, - output_controls * /*out_control*/ ) -{ - double unnorm_cos_omega, unnorm_sin_omega, omega; - double sin_ijk, cos_ijk, sin_jkl, cos_jkl; - double htra, htrb, htrc, hthd, hthe, hnra, hnrc, hnhd, hnhe; - double arg, poem, tel; - rvec cross_jk_kl; - - sin_ijk = sin( p_ijk->theta ); - cos_ijk = cos( p_ijk->theta ); - sin_jkl = sin( p_jkl->theta ); - cos_jkl = cos( p_jkl->theta ); - - /* omega */ - unnorm_cos_omega = -rvec_Dot(dvec_ij, dvec_jk) * rvec_Dot(dvec_jk, dvec_kl) + - SQR( r_jk ) * rvec_Dot( dvec_ij, dvec_kl ); - - rvec_Cross( cross_jk_kl, dvec_jk, dvec_kl ); - unnorm_sin_omega = -r_jk * rvec_Dot( dvec_ij, cross_jk_kl ); - - omega = atan2( unnorm_sin_omega, unnorm_cos_omega ); - - htra = r_ij + cos_ijk * ( r_kl * cos_jkl - r_jk ); - htrb = r_jk - r_ij * cos_ijk - r_kl * cos_jkl; - htrc = r_kl + cos_jkl * ( r_ij * cos_ijk - r_jk ); - hthd = r_ij * sin_ijk * ( r_jk - r_kl * cos_jkl ); - hthe = r_kl * sin_jkl * ( r_jk - r_ij * cos_ijk ); - hnra = r_kl * sin_ijk * sin_jkl; - hnrc = r_ij * sin_ijk * sin_jkl; - hnhd = r_ij * r_kl * cos_ijk * sin_jkl; - hnhe = r_ij * r_kl * sin_ijk * cos_jkl; - - poem = 2.0 * r_ij * r_kl * sin_ijk * sin_jkl; - if (poem < 1e-20) poem = 1e-20; - - tel = SQR( r_ij ) + SQR( r_jk ) + SQR( r_kl ) - SQR( r_li ) - - 2.0 * ( r_ij * r_jk * cos_ijk - r_ij * r_kl * cos_ijk * cos_jkl + - r_jk * r_kl * cos_jkl ); - - arg = tel / poem; - if (arg > 1.0) arg = 1.0; - if (arg < -1.0) arg = -1.0; - - if (sin_ijk >= 0 && sin_ijk <= MIN_SINE) sin_ijk = MIN_SINE; - else if (sin_ijk <= 0 && sin_ijk >= -MIN_SINE) sin_ijk = -MIN_SINE; - if (sin_jkl >= 0 && sin_jkl <= MIN_SINE) sin_jkl = MIN_SINE; - else if (sin_jkl <= 0 && sin_jkl >= -MIN_SINE) sin_jkl = -MIN_SINE; - - // dcos_omega_di - rvec_ScaledSum( dcos_omega_di, (htra-arg*hnra)/r_ij, dvec_ij, -1., dvec_li ); - rvec_ScaledAdd( dcos_omega_di,-(hthd-arg*hnhd)/sin_ijk, p_ijk->dcos_dk ); - rvec_Scale( dcos_omega_di, 2.0 / poem, dcos_omega_di ); - - // dcos_omega_dj - rvec_ScaledSum( dcos_omega_dj,-(htra-arg*hnra)/r_ij, dvec_ij, - -htrb / r_jk, dvec_jk ); - rvec_ScaledAdd( dcos_omega_dj,-(hthd-arg*hnhd)/sin_ijk, p_ijk->dcos_dj ); - rvec_ScaledAdd( dcos_omega_dj,-(hthe-arg*hnhe)/sin_jkl, p_jkl->dcos_di ); - rvec_Scale( dcos_omega_dj, 2.0 / poem, dcos_omega_dj ); - - // dcos_omega_dk - rvec_ScaledSum( dcos_omega_dk,-(htrc-arg*hnrc)/r_kl, dvec_kl, - htrb / r_jk, dvec_jk ); - rvec_ScaledAdd( dcos_omega_dk,-(hthd-arg*hnhd)/sin_ijk, p_ijk->dcos_di ); - rvec_ScaledAdd( dcos_omega_dk,-(hthe-arg*hnhe)/sin_jkl, p_jkl->dcos_dj ); - rvec_Scale( dcos_omega_dk, 2.0 / poem, dcos_omega_dk ); - - // dcos_omega_dl - rvec_ScaledSum( dcos_omega_dl, (htrc-arg*hnrc)/r_kl, dvec_kl, 1., dvec_li ); - rvec_ScaledAdd( dcos_omega_dl,-(hthe-arg*hnhe)/sin_jkl, p_jkl->dcos_dk ); - rvec_Scale( dcos_omega_dl, 2.0 / poem, dcos_omega_dl ); - - return omega; -} - - - -void Torsion_Angles( reax_system *system, control_params *control, - simulation_data *data, storage *workspace, - reax_list **lists, output_controls *out_control ) -{ - int i, j, k, l, pi, pj, pk, pl, pij, plk, natoms; - int type_i, type_j, type_k, type_l; - int start_j, end_j; - int start_pj, end_pj, start_pk, end_pk; - int num_frb_intrs = 0; - - double Delta_j, Delta_k; - double r_ij, r_jk, r_kl, r_li; - double BOA_ij, BOA_jk, BOA_kl; - - double exp_tor2_ij, exp_tor2_jk, exp_tor2_kl; - double exp_tor1, exp_tor3_DjDk, exp_tor4_DjDk, exp_tor34_inv; - double exp_cot2_jk, exp_cot2_ij, exp_cot2_kl; - double fn10, f11_DjDk, dfn11, fn12; - double theta_ijk, theta_jkl; - double sin_ijk, sin_jkl; - double cos_ijk, cos_jkl; - double tan_ijk_i, tan_jkl_i; - double omega, cos_omega, cos2omega, cos3omega; - rvec dcos_omega_di, dcos_omega_dj, dcos_omega_dk, dcos_omega_dl; - double CV, cmn, CEtors1, CEtors2, CEtors3, CEtors4; - double CEtors5, CEtors6, CEtors7, CEtors8, CEtors9; - double Cconj, CEconj1, CEconj2, CEconj3; - double CEconj4, CEconj5, CEconj6; - double e_tor, e_con; - rvec dvec_li; - rvec force, ext_press; - ivec rel_box_jl; - // rtensor total_rtensor, temp_rtensor; - four_body_header *fbh; - four_body_parameters *fbp; - bond_data *pbond_ij, *pbond_jk, *pbond_kl; - bond_order_data *bo_ij, *bo_jk, *bo_kl; - three_body_interaction_data *p_ijk, *p_jkl; - double p_tor2 = system->reax_param.gp.l[23]; - double p_tor3 = system->reax_param.gp.l[24]; - double p_tor4 = system->reax_param.gp.l[25]; - double p_cot2 = system->reax_param.gp.l[27]; - reax_list *bonds = (*lists) + BONDS; - reax_list *thb_intrs = (*lists) + THREE_BODIES; - - // Virial tallying variables - double delil[3], deljl[3], delkl[3]; - double eng_tmp, fi_tmp[3], fj_tmp[3], fk_tmp[3]; - - natoms = system->n; - - for (j = 0; j < natoms; ++j) { - type_j = system->my_atoms[j].type; - Delta_j = workspace->Delta_boc[j]; - start_j = Start_Index(j, bonds); - end_j = End_Index(j, bonds); - - for (pk = start_j; pk < end_j; ++pk) { - pbond_jk = &( bonds->select.bond_list[pk] ); - k = pbond_jk->nbr; - bo_jk = &( pbond_jk->bo_data ); - BOA_jk = bo_jk->BO - control->thb_cut; - - if (system->my_atoms[j].orig_id > system->my_atoms[k].orig_id) - continue; - if (system->my_atoms[j].orig_id == system->my_atoms[k].orig_id) { - if (system->my_atoms[k].x[2] < system->my_atoms[j].x[2]) continue; - if (system->my_atoms[k].x[2] == system->my_atoms[j].x[2] && - system->my_atoms[k].x[1] < system->my_atoms[j].x[1]) continue; - if (system->my_atoms[k].x[2] == system->my_atoms[j].x[2] && - system->my_atoms[k].x[1] == system->my_atoms[j].x[1] && - system->my_atoms[k].x[0] < system->my_atoms[j].x[0]) continue; - } - - if (bo_jk->BO > control->thb_cut/*0*/ && Num_Entries(pk, thb_intrs)) { - pj = pbond_jk->sym_index; // pj points to j on k's list - - if (Num_Entries(pj, thb_intrs)) { - type_k = system->my_atoms[k].type; - Delta_k = workspace->Delta_boc[k]; - r_jk = pbond_jk->d; - - start_pk = Start_Index(pk, thb_intrs ); - end_pk = End_Index(pk, thb_intrs ); - start_pj = Start_Index(pj, thb_intrs ); - end_pj = End_Index(pj, thb_intrs ); - - exp_tor2_jk = exp( -p_tor2 * BOA_jk ); - exp_cot2_jk = exp( -p_cot2 * SQR(BOA_jk - 1.5) ); - exp_tor3_DjDk = exp( -p_tor3 * (Delta_j + Delta_k) ); - exp_tor4_DjDk = exp( p_tor4 * (Delta_j + Delta_k) ); - exp_tor34_inv = 1.0 / (1.0 + exp_tor3_DjDk + exp_tor4_DjDk); - f11_DjDk = (2.0 + exp_tor3_DjDk) * exp_tor34_inv; - - for (pi = start_pk; pi < end_pk; ++pi) { - p_ijk = &( thb_intrs->select.three_body_list[pi] ); - pij = p_ijk->pthb; // pij is pointer to i on j's bond_list - pbond_ij = &( bonds->select.bond_list[pij] ); - bo_ij = &( pbond_ij->bo_data ); - - if (bo_ij->BO > control->thb_cut/*0*/) { - i = p_ijk->thb; - type_i = system->my_atoms[i].type; - r_ij = pbond_ij->d; - BOA_ij = bo_ij->BO - control->thb_cut; - - theta_ijk = p_ijk->theta; - sin_ijk = sin( theta_ijk ); - cos_ijk = cos( theta_ijk ); - //tan_ijk_i = 1. / tan( theta_ijk ); - if (sin_ijk >= 0 && sin_ijk <= MIN_SINE) - tan_ijk_i = cos_ijk / MIN_SINE; - else if (sin_ijk <= 0 && sin_ijk >= -MIN_SINE) - tan_ijk_i = cos_ijk / -MIN_SINE; - else tan_ijk_i = cos_ijk / sin_ijk; - - exp_tor2_ij = exp( -p_tor2 * BOA_ij ); - exp_cot2_ij = exp( -p_cot2 * SQR(BOA_ij -1.5) ); - - for (pl = start_pj; pl < end_pj; ++pl) { - p_jkl = &( thb_intrs->select.three_body_list[pl] ); - l = p_jkl->thb; - plk = p_jkl->pthb; //pointer to l on k's bond_list! - pbond_kl = &( bonds->select.bond_list[plk] ); - bo_kl = &( pbond_kl->bo_data ); - type_l = system->my_atoms[l].type; - fbh = &(system->reax_param.fbp[type_i][type_j] - [type_k][type_l]); - fbp = &(system->reax_param.fbp[type_i][type_j] - [type_k][type_l].prm[0]); - - if ( i != l && fbh->cnt && - bo_kl->BO > control->thb_cut/*0*/ && - bo_ij->BO * bo_jk->BO * bo_kl->BO > control->thb_cut/*0*/) { - ++num_frb_intrs; - r_kl = pbond_kl->d; - BOA_kl = bo_kl->BO - control->thb_cut; - - theta_jkl = p_jkl->theta; - sin_jkl = sin( theta_jkl ); - cos_jkl = cos( theta_jkl ); - //tan_jkl_i = 1. / tan( theta_jkl ); - if (sin_jkl >= 0 && sin_jkl <= MIN_SINE) - tan_jkl_i = cos_jkl / MIN_SINE; - else if (sin_jkl <= 0 && sin_jkl >= -MIN_SINE) - tan_jkl_i = cos_jkl / -MIN_SINE; - else tan_jkl_i = cos_jkl /sin_jkl; - - rvec_ScaledSum( dvec_li, 1., system->my_atoms[i].x, - -1., system->my_atoms[l].x ); - r_li = rvec_Norm( dvec_li ); - - - /* omega and its derivative */ - omega = Calculate_Omega( pbond_ij->dvec, r_ij, - pbond_jk->dvec, r_jk, - pbond_kl->dvec, r_kl, - dvec_li, r_li, - p_ijk, p_jkl, - dcos_omega_di, dcos_omega_dj, - dcos_omega_dk, dcos_omega_dl, - out_control ); - - cos_omega = cos( omega ); - cos2omega = cos( 2. * omega ); - cos3omega = cos( 3. * omega ); - /* end omega calculations */ - - /* torsion energy */ - exp_tor1 = exp( fbp->p_tor1 * - SQR(2.0 - bo_jk->BO_pi - f11_DjDk) ); - exp_tor2_kl = exp( -p_tor2 * BOA_kl ); - exp_cot2_kl = exp( -p_cot2 * SQR(BOA_kl - 1.5) ); - fn10 = (1.0 - exp_tor2_ij) * (1.0 - exp_tor2_jk) * - (1.0 - exp_tor2_kl); - - CV = 0.5 * ( fbp->V1 * (1.0 + cos_omega) + - fbp->V2 * exp_tor1 * (1.0 - cos2omega) + - fbp->V3 * (1.0 + cos3omega) ); - - data->my_en.e_tor += e_tor = fn10 * sin_ijk * sin_jkl * CV; - - dfn11 = (-p_tor3 * exp_tor3_DjDk + - (p_tor3 * exp_tor3_DjDk - p_tor4 * exp_tor4_DjDk) * - (2.0 + exp_tor3_DjDk) * exp_tor34_inv) * - exp_tor34_inv; - - CEtors1 = sin_ijk * sin_jkl * CV; - - CEtors2 = -fn10 * 2.0 * fbp->p_tor1 * fbp->V2 * exp_tor1 * - (2.0 - bo_jk->BO_pi - f11_DjDk) * (1.0 - SQR(cos_omega)) * - sin_ijk * sin_jkl; - CEtors3 = CEtors2 * dfn11; - - CEtors4 = CEtors1 * p_tor2 * exp_tor2_ij * - (1.0 - exp_tor2_jk) * (1.0 - exp_tor2_kl); - CEtors5 = CEtors1 * p_tor2 * - (1.0 - exp_tor2_ij) * exp_tor2_jk * (1.0 - exp_tor2_kl); - CEtors6 = CEtors1 * p_tor2 * - (1.0 - exp_tor2_ij) * (1.0 - exp_tor2_jk) * exp_tor2_kl; - - cmn = -fn10 * CV; - CEtors7 = cmn * sin_jkl * tan_ijk_i; - CEtors8 = cmn * sin_ijk * tan_jkl_i; - - CEtors9 = fn10 * sin_ijk * sin_jkl * - (0.5 * fbp->V1 - 2.0 * fbp->V2 * exp_tor1 * cos_omega + - 1.5 * fbp->V3 * (cos2omega + 2.0 * SQR(cos_omega))); - /* end of torsion energy */ - - /* 4-body conjugation energy */ - fn12 = exp_cot2_ij * exp_cot2_jk * exp_cot2_kl; - data->my_en.e_con += e_con = - fbp->p_cot1 * fn12 * - (1.0 + (SQR(cos_omega) - 1.0) * sin_ijk * sin_jkl); - - Cconj = -2.0 * fn12 * fbp->p_cot1 * p_cot2 * - (1.0 + (SQR(cos_omega) - 1.0) * sin_ijk * sin_jkl); - - CEconj1 = Cconj * (BOA_ij - 1.5e0); - CEconj2 = Cconj * (BOA_jk - 1.5e0); - CEconj3 = Cconj * (BOA_kl - 1.5e0); - - CEconj4 = -fbp->p_cot1 * fn12 * - (SQR(cos_omega) - 1.0) * sin_jkl * tan_ijk_i; - CEconj5 = -fbp->p_cot1 * fn12 * - (SQR(cos_omega) - 1.0) * sin_ijk * tan_jkl_i; - CEconj6 = 2.0 * fbp->p_cot1 * fn12 * - cos_omega * sin_ijk * sin_jkl; - /* end 4-body conjugation energy */ - - /* forces */ - bo_jk->Cdbopi += CEtors2; - workspace->CdDelta[j] += CEtors3; - workspace->CdDelta[k] += CEtors3; - bo_ij->Cdbo += (CEtors4 + CEconj1); - bo_jk->Cdbo += (CEtors5 + CEconj2); - bo_kl->Cdbo += (CEtors6 + CEconj3); - - if (control->virial == 0) { - /* dcos_theta_ijk */ - rvec_ScaledAdd( workspace->f[i], - CEtors7 + CEconj4, p_ijk->dcos_dk ); - rvec_ScaledAdd( workspace->f[j], - CEtors7 + CEconj4, p_ijk->dcos_dj ); - rvec_ScaledAdd( workspace->f[k], - CEtors7 + CEconj4, p_ijk->dcos_di ); - - /* dcos_theta_jkl */ - rvec_ScaledAdd( workspace->f[j], - CEtors8 + CEconj5, p_jkl->dcos_di ); - rvec_ScaledAdd( workspace->f[k], - CEtors8 + CEconj5, p_jkl->dcos_dj ); - rvec_ScaledAdd( workspace->f[l], - CEtors8 + CEconj5, p_jkl->dcos_dk ); - - /* dcos_omega */ - rvec_ScaledAdd( workspace->f[i], - CEtors9 + CEconj6, dcos_omega_di ); - rvec_ScaledAdd( workspace->f[j], - CEtors9 + CEconj6, dcos_omega_dj ); - rvec_ScaledAdd( workspace->f[k], - CEtors9 + CEconj6, dcos_omega_dk ); - rvec_ScaledAdd( workspace->f[l], - CEtors9 + CEconj6, dcos_omega_dl ); - } - else { - ivec_Sum(rel_box_jl, pbond_jk->rel_box, pbond_kl->rel_box); - - /* dcos_theta_ijk */ - rvec_Scale( force, CEtors7 + CEconj4, p_ijk->dcos_dk ); - rvec_Add( workspace->f[i], force ); - rvec_iMultiply( ext_press, pbond_ij->rel_box, force ); - rvec_Add( data->my_ext_press, ext_press ); - - rvec_ScaledAdd( workspace->f[j], - CEtors7 + CEconj4, p_ijk->dcos_dj ); - - rvec_Scale( force, CEtors7 + CEconj4, p_ijk->dcos_di ); - rvec_Add( workspace->f[k], force ); - rvec_iMultiply( ext_press, pbond_jk->rel_box, force ); - rvec_Add( data->my_ext_press, ext_press ); - - - /* dcos_theta_jkl */ - rvec_ScaledAdd( workspace->f[j], - CEtors8 + CEconj5, p_jkl->dcos_di ); - - rvec_Scale( force, CEtors8 + CEconj5, p_jkl->dcos_dj ); - rvec_Add( workspace->f[k], force ); - rvec_iMultiply( ext_press, pbond_jk->rel_box, force ); - rvec_Add( data->my_ext_press, ext_press ); - - rvec_Scale( force, CEtors8 + CEconj5, p_jkl->dcos_dk ); - rvec_Add( workspace->f[l], force ); - rvec_iMultiply( ext_press, rel_box_jl, force ); - rvec_Add( data->my_ext_press, ext_press ); - - - /* dcos_omega */ - rvec_Scale( force, CEtors9 + CEconj6, dcos_omega_di ); - rvec_Add( workspace->f[i], force ); - rvec_iMultiply( ext_press, pbond_ij->rel_box, force ); - rvec_Add( data->my_ext_press, ext_press ); - - rvec_ScaledAdd( workspace->f[j], - CEtors9 + CEconj6, dcos_omega_dj ); - - rvec_Scale( force, CEtors9 + CEconj6, dcos_omega_dk ); - rvec_Add( workspace->f[k], force ); - rvec_iMultiply( ext_press, pbond_jk->rel_box, force ); - rvec_Add( data->my_ext_press, ext_press ); - - rvec_Scale( force, CEtors9 + CEconj6, dcos_omega_dl ); - rvec_Add( workspace->f[l], force ); - rvec_iMultiply( ext_press, rel_box_jl, force ); - rvec_Add( data->my_ext_press, ext_press ); - } - - /* tally into per-atom virials */ - if (system->pair_ptr->vflag_atom || system->pair_ptr->evflag) { - - // acquire vectors - rvec_ScaledSum( delil, 1., system->my_atoms[l].x, - -1., system->my_atoms[i].x ); - rvec_ScaledSum( deljl, 1., system->my_atoms[l].x, - -1., system->my_atoms[j].x ); - rvec_ScaledSum( delkl, 1., system->my_atoms[l].x, - -1., system->my_atoms[k].x ); - // dcos_theta_ijk - rvec_Scale( fi_tmp, CEtors7 + CEconj4, p_ijk->dcos_dk ); - rvec_Scale( fj_tmp, CEtors7 + CEconj4, p_ijk->dcos_dj ); - rvec_Scale( fk_tmp, CEtors7 + CEconj4, p_ijk->dcos_di ); - - // dcos_theta_jkl - rvec_ScaledAdd( fj_tmp, CEtors8 + CEconj5, p_jkl->dcos_di ); - rvec_ScaledAdd( fk_tmp, CEtors8 + CEconj5, p_jkl->dcos_dj ); - - // dcos_omega - rvec_ScaledAdd( fi_tmp, CEtors9 + CEconj6, dcos_omega_di ); - rvec_ScaledAdd( fj_tmp, CEtors9 + CEconj6, dcos_omega_dj ); - rvec_ScaledAdd( fk_tmp, CEtors9 + CEconj6, dcos_omega_dk ); - - // tally - eng_tmp = e_tor + e_con; - if (system->pair_ptr->evflag) - system->pair_ptr->ev_tally(j,k,natoms,1,eng_tmp,0.0,0.0,0.0,0.0,0.0); - if (system->pair_ptr->vflag_atom) - system->pair_ptr->v_tally4(i,j,k,l,fi_tmp,fj_tmp,fk_tmp,delil,deljl,delkl); - } - } // pl check ends - } // pl loop ends - } // pi check ends - } // pi loop ends - } // k-j neighbor check ends - } // j-k neighbor check ends - } // pk loop ends - } // j loop -} diff --git a/src/REAXFF/reaxc_torsion_angles.h b/src/REAXFF/reaxc_torsion_angles.h deleted file mode 100644 index e18bc9d4c7..0000000000 --- a/src/REAXFF/reaxc_torsion_angles.h +++ /dev/null @@ -1,36 +0,0 @@ -// clang-format off -/*---------------------------------------------------------------------- - PuReMD - Purdue ReaxFF Molecular Dynamics Program - - Copyright (2010) Purdue University - Hasan Metin Aktulga, hmaktulga@lbl.gov - Joseph Fogarty, jcfogart@mail.usf.edu - Sagar Pandit, pandit@usf.edu - Ananth Y Grama, ayg@cs.purdue.edu - - Please cite the related publication: - H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama, - "Parallel Reactive Molecular Dynamics: Numerical Methods and - Algorithmic Techniques", Parallel Computing, in press. - - This program is free software; you can redistribute it and/or - modify it under the terms of the GNU General Public License as - published by the Free Software Foundation; either version 2 of - the License, or (at your option) any later version. - - This program is distributed in the hope that it will be useful, - but WITHOUT ANY WARRANTY; without even the implied warranty of - MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. - See the GNU General Public License for more details: - . - ----------------------------------------------------------------------*/ - -#ifndef __TORSION_ANGLES_H_ -#define __TORSION_ANGLES_H_ - -#include "reaxc_types.h" - -void Torsion_Angles( reax_system*, control_params*, simulation_data*, - storage*, reax_list**, output_controls* ); - -#endif diff --git a/src/REAXFF/reaxc_traj.cpp b/src/REAXFF/reaxc_traj.cpp deleted file mode 100644 index f6e2dafeee..0000000000 --- a/src/REAXFF/reaxc_traj.cpp +++ /dev/null @@ -1,777 +0,0 @@ -// clang-format off -/*---------------------------------------------------------------------- - PuReMD - Purdue ReaxFF Molecular Dynamics Program - - Copyright (2010) Purdue University - Hasan Metin Aktulga, hmaktulga@lbl.gov - Joseph Fogarty, jcfogart@mail.usf.edu - Sagar Pandit, pandit@usf.edu - Ananth Y Grama, ayg@cs.purdue.edu - - Please cite the related publication: - H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama, - "Parallel Reactive Molecular Dynamics: Numerical Methods and - Algorithmic Techniques", Parallel Computing, in press. - - This program is free software; you can redistribute it and/or - modify it under the terms of the GNU General Public License as - published by the Free Software Foundation; either version 2 of - the License, or (at your option) any later version. - - This program is distributed in the hope that it will be useful, - but WITHOUT ANY WARRANTY; without even the implied warranty of - MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. - See the GNU General Public License for more details: - . - ----------------------------------------------------------------------*/ - -#include "reaxc_traj.h" -#include -#include -#include -#include -#include "reaxc_defs.h" -#include "reaxc_list.h" - -#include "error.h" - -int Reallocate_Output_Buffer( LAMMPS_NS::Error *error_ptr, output_controls *out_control, int req_space ) -{ - if (out_control->buffer_len > 0) - free( out_control->buffer ); - - out_control->buffer_len = (int)(req_space*REAX_SAFE_ZONE); - out_control->buffer = (char*) malloc(out_control->buffer_len*sizeof(char)); - if (out_control->buffer == nullptr) { - char errmsg[256]; - snprintf(errmsg, 256, "Insufficient memory for required buffer size %d", (int) (req_space*REAX_SAFE_ZONE)); - error_ptr->one(FLERR,errmsg); - } - - return REAXC_SUCCESS; -} - - -void Write_Skip_Line( output_controls *out_control, mpi_datatypes * /*mpi_data*/, - int my_rank, int skip, int num_section ) -{ - if (my_rank == MASTER_NODE) - fprintf( out_control->strj, INT2_LINE, - "chars_to_skip_section:", skip, num_section ); -} - - -int Write_Header( reax_system *system, control_params *control, - output_controls *out_control, mpi_datatypes * /*mpi_data*/ ) -{ - int num_hdr_lines, my_hdr_lines, buffer_req; - char ensembles[ens_N][25] = { "NVE", "NVT", "fully flexible NPT", - "semi isotropic NPT", "isotropic NPT" }; - char reposition[3][25] = { "fit to periodic box", "CoM to center of box", - "CoM to origin" }; - char t_regime[3][25] = { "T-coupling only", "step-wise", "constant slope" }; - - char traj_methods[TF_N][10] = { "custom", "xyz" }; - char atom_formats[8][40] = { "none", "invalid", "invalid", "invalid", - "xyz_q", - "xyz_q_fxfyfz", - "xyz_q_vxvyvz", - "detailed_atom_info" }; - char bond_formats[3][30] = { "none", - "basic_bond_info", - "detailed_bond_info" }; - char angle_formats[2][30] = { "none", "basic_angle_info" }; - - /* set header lengths */ - num_hdr_lines = NUM_HEADER_LINES; - my_hdr_lines = num_hdr_lines * ( system->my_rank == MASTER_NODE ); - buffer_req = my_hdr_lines * HEADER_LINE_LEN; - if (buffer_req > out_control->buffer_len * DANGER_ZONE) - Reallocate_Output_Buffer( control->error_ptr, out_control, buffer_req ); - - /* only the master node writes into trajectory header */ - if (system->my_rank == MASTER_NODE) { - /* clear the contents of line & buffer */ - out_control->line[0] = 0; - out_control->buffer[0] = 0; - - /* to skip the header */ - sprintf( out_control->line, INT_LINE, "chars_to_skip_header:", - (num_hdr_lines-1) * HEADER_LINE_LEN ); - strncat( out_control->buffer, out_control->line, HEADER_LINE_LEN+1 ); - - /* general simulation info */ - sprintf( out_control->line, STR_LINE, "simulation_name:", - out_control->traj_title ); - strncat( out_control->buffer, out_control->line, HEADER_LINE_LEN+1 ); - - sprintf( out_control->line, BIGINT_LINE, "number_of_atoms:", system->bigN ); - strncat( out_control->buffer, out_control->line, HEADER_LINE_LEN+1 ); - - sprintf( out_control->line, STR_LINE, "ensemble_type:", - ensembles[ control->ensemble ] ); - strncat( out_control->buffer, out_control->line, HEADER_LINE_LEN+1 ); - - sprintf( out_control->line, INT_LINE, "number_of_steps:", - control->nsteps ); - strncat( out_control->buffer, out_control->line, HEADER_LINE_LEN+1 ); - - sprintf( out_control->line, REAL_LINE, "timestep_length_(in_fs):", - control->dt * 1000 ); - strncat( out_control->buffer, out_control->line, HEADER_LINE_LEN+1 ); - - /* restart info */ - sprintf( out_control->line, STR_LINE, "is_this_a_restart?:", - (control->restart ? "yes" : "no") ); - strncat( out_control->buffer, out_control->line, HEADER_LINE_LEN+1 ); - - sprintf( out_control->line, STR_LINE, "write_restart_files?:", - ((out_control->restart_freq > 0) ? "yes" : "no") ); - strncat( out_control->buffer, out_control->line, HEADER_LINE_LEN+1 ); - - sprintf( out_control->line, INT_LINE, "frequency_to_write_restarts:", - out_control->restart_freq ); - strncat( out_control->buffer, out_control->line, HEADER_LINE_LEN+1 ); - - /* preferences */ - sprintf( out_control->line, STR_LINE, "tabulate_long_range_intrs?:", - (control->tabulate ? "yes" : "no") ); - strncat( out_control->buffer, out_control->line, HEADER_LINE_LEN+1 ); - - sprintf( out_control->line, INT_LINE, "table_size:", control->tabulate ); - strncat( out_control->buffer, out_control->line, HEADER_LINE_LEN+1 ); - - sprintf( out_control->line, STR_LINE, "restrict_bonds?:", - (control->restrict_bonds ? "yes" : "no") ); - strncat( out_control->buffer, out_control->line, HEADER_LINE_LEN+1 ); - - sprintf( out_control->line, INT_LINE, "bond_restriction_length:", - control->restrict_bonds ); - strncat( out_control->buffer, out_control->line, HEADER_LINE_LEN+1 ); - - sprintf( out_control->line, STR_LINE, "reposition_atoms?:", - reposition[control->reposition_atoms] ); - strncat( out_control->buffer, out_control->line, HEADER_LINE_LEN+1 ); - - sprintf( out_control->line, INT_LINE, "remove_CoM_velocity?:", - (control->ensemble==NVE) ? 0 : control->remove_CoM_vel); - strncat( out_control->buffer, out_control->line, HEADER_LINE_LEN+1 ); - - - /* cut-off values */ - sprintf( out_control->line, REAL_LINE, "bonded_intr_dist_cutoff:", - control->bond_cut ); - strncat( out_control->buffer, out_control->line, HEADER_LINE_LEN+1 ); - - sprintf( out_control->line, REAL_LINE, "nonbonded_intr_dist_cutoff:", - control->nonb_cut ); - strncat( out_control->buffer, out_control->line, HEADER_LINE_LEN+1 ); - - sprintf( out_control->line, REAL_LINE, "hbond_dist_cutoff:", - control->hbond_cut ); - strncat( out_control->buffer, out_control->line, HEADER_LINE_LEN+1 ); - - sprintf( out_control->line, REAL_LINE, "reax_bond_threshold:", - control->bo_cut ); - strncat( out_control->buffer, out_control->line, HEADER_LINE_LEN+1 ); - - sprintf( out_control->line, REAL_LINE, "physical_bond_threshold:", - control->bg_cut ); - strncat( out_control->buffer, out_control->line, HEADER_LINE_LEN+1 ); - - sprintf( out_control->line, REAL_LINE, "valence_angle_threshold:", - control->thb_cut ); - strncat( out_control->buffer, out_control->line, HEADER_LINE_LEN+1 ); - - sprintf( out_control->line, SCI_LINE, "QEq_tolerance:", control->q_err ); - strncat( out_control->buffer, out_control->line, HEADER_LINE_LEN+1 ); - - /* temperature controls */ - sprintf( out_control->line, REAL_LINE, "initial_temperature:", - control->T_init ); - strncat( out_control->buffer, out_control->line, HEADER_LINE_LEN+1 ); - - sprintf( out_control->line, REAL_LINE, "target_temperature:", - control->T_final ); - strncat( out_control->buffer, out_control->line, HEADER_LINE_LEN+1 ); - - sprintf( out_control->line, REAL_LINE, "thermal_inertia:", - control->Tau_T ); - strncat( out_control->buffer, out_control->line, HEADER_LINE_LEN+1 ); - - sprintf( out_control->line, STR_LINE, "temperature_regime:", - t_regime[ control->T_mode ] ); - strncat( out_control->buffer, out_control->line, HEADER_LINE_LEN+1 ); - - sprintf( out_control->line, REAL_LINE, "temperature_change_rate_(K/ps):", - control->T_rate / control->T_freq ); - strncat( out_control->buffer, out_control->line, HEADER_LINE_LEN+1 ); - - /* pressure controls */ - sprintf( out_control->line, REAL3_LINE, "target_pressure_(GPa):", - control->P[0], control->P[1], control->P[2] ); - strncat( out_control->buffer, out_control->line, HEADER_LINE_LEN+1 ); - - sprintf( out_control->line, REAL3_LINE, "virial_inertia:", - control->Tau_P[0], control->Tau_P[1], control->Tau_P[2] ); - strncat( out_control->buffer, out_control->line, HEADER_LINE_LEN+1 ); - - /* trajectory */ - sprintf( out_control->line, INT_LINE, "energy_dumping_freq:", - out_control->energy_update_freq ); - strncat( out_control->buffer, out_control->line, HEADER_LINE_LEN+1 ); - - sprintf( out_control->line, INT_LINE, "trajectory_dumping_freq:", - out_control->write_steps ); - strncat( out_control->buffer, out_control->line, HEADER_LINE_LEN+1 ); - - sprintf( out_control->line, STR_LINE, "compress_trajectory_output?:", - (out_control->traj_compress ? "yes" : "no") ); - strncat( out_control->buffer, out_control->line, HEADER_LINE_LEN+1 ); - - sprintf( out_control->line, STR_LINE, "trajectory_format:", - traj_methods[ out_control->traj_method ] ); - strncat( out_control->buffer, out_control->line, HEADER_LINE_LEN+1 ); - - sprintf( out_control->line, STR_LINE, "atom_info:", - atom_formats[ out_control->atom_info ] ); - strncat( out_control->buffer, out_control->line, HEADER_LINE_LEN+1 ); - - sprintf( out_control->line, STR_LINE, "bond_info:", - bond_formats[ out_control->bond_info ] ); - strncat( out_control->buffer, out_control->line, HEADER_LINE_LEN+1 ); - - sprintf( out_control->line, STR_LINE, "angle_info:", - angle_formats[ out_control->angle_info ] ); - strncat( out_control->buffer, out_control->line, HEADER_LINE_LEN+1 ); - - /* analysis */ - //sprintf( out_control->line, STR_LINE, "molecular_analysis:", - // (control->molec_anal ? "yes" : "no") ); - //strncat( out_control->buffer, out_control->line, HEADER_LINE_LEN+1 ); - - sprintf( out_control->line, INT_LINE, "molecular_analysis_frequency:", - control->molecular_analysis ); - strncat( out_control->buffer, out_control->line, HEADER_LINE_LEN+1 ); - } - - /* dump out the buffer */ - if (system->my_rank == MASTER_NODE) - fprintf( out_control->strj, "%s", out_control->buffer ); - - return REAXC_SUCCESS; -} - - -int Write_Init_Desc( reax_system *system, control_params * /*control*/, - output_controls *out_control, mpi_datatypes *mpi_data ) -{ - int i, me, np, cnt, buffer_len, buffer_req; - reax_atom *p_atom; - MPI_Status status; - - me = system->my_rank; - np = system->wsize; - - /* skip info */ - Write_Skip_Line( out_control, mpi_data, me, - system->bigN * INIT_DESC_LEN, system->bigN ); - - if (out_control->traj_method == REG_TRAJ && me == MASTER_NODE) - buffer_req = system->bigN * INIT_DESC_LEN + 1; - else buffer_req = system->n * INIT_DESC_LEN + 1; - - if (buffer_req > out_control->buffer_len * DANGER_ZONE) - Reallocate_Output_Buffer( system->error_ptr, out_control, buffer_req ); - - out_control->line[0] = 0; - out_control->buffer[0] = 0; - for (i = 0; i < system->n; ++i) { - p_atom = &( system->my_atoms[i] ); - sprintf( out_control->line, INIT_DESC, - p_atom->orig_id, p_atom->type, p_atom->name, - system->reax_param.sbp[ p_atom->type ].mass ); - strncpy( out_control->buffer + i*INIT_DESC_LEN, - out_control->line, INIT_DESC_LEN+1 ); - } - - if (me != MASTER_NODE) { - MPI_Send( out_control->buffer, buffer_req-1, MPI_CHAR, MASTER_NODE, - np * INIT_DESCS + me, mpi_data->world ); - } else { - buffer_len = system->n * INIT_DESC_LEN; - for (i = 0; i < np; ++i) - if (i != MASTER_NODE) { - MPI_Recv( out_control->buffer + buffer_len, buffer_req - buffer_len, - MPI_CHAR, i, np*INIT_DESCS+i, mpi_data->world, &status ); - MPI_Get_count( &status, MPI_CHAR, &cnt ); - buffer_len += cnt; - } - out_control->buffer[buffer_len] = 0; - fprintf( out_control->strj, "%s", out_control->buffer ); - } - - return REAXC_SUCCESS; -} - - -int Init_Traj( reax_system *system, control_params *control, - output_controls *out_control, mpi_datatypes *mpi_data, - char *msg ) -{ - char fname[MAX_STR+8]; - int atom_line_len[ NR_OPT_ATOM ] = { 0, 0, 0, 0, - ATOM_BASIC_LEN, ATOM_wV_LEN, - ATOM_wF_LEN, ATOM_FULL_LEN }; - int bond_line_len[ NR_OPT_BOND ] = { 0, BOND_BASIC_LEN, BOND_FULL_LEN }; - int angle_line_len[ NR_OPT_ANGLE ] = { 0, ANGLE_BASIC_LEN }; - - /* generate trajectory name */ - sprintf( fname, "%s.trj", control->sim_name ); - - /* how should I write atoms? */ - out_control->atom_line_len = atom_line_len[ out_control->atom_info ]; - out_control->write_atoms = ( out_control->atom_line_len ? 1 : 0 ); - /* bonds? */ - out_control->bond_line_len = bond_line_len[ out_control->bond_info ]; - out_control->write_bonds = ( out_control->bond_line_len ? 1 : 0 ); - /* angles? */ - out_control->angle_line_len = angle_line_len[ out_control->angle_info ]; - out_control->write_angles = ( out_control->angle_line_len ? 1 : 0 ); - - /* allocate line & buffer space */ - out_control->line = (char*) calloc( MAX_TRJ_LINE_LEN + 1, sizeof(char) ); - out_control->buffer_len = 0; - out_control->buffer = nullptr; - - /* write trajectory header and atom info, if applicable */ - if (out_control->traj_method == REG_TRAJ) { - if (system->my_rank == MASTER_NODE) - out_control->strj = fopen( fname, "w" ); - } else { - strcpy( msg, "init_traj: unknown trajectory option" ); - return FAILURE; - } - Write_Header( system, control, out_control, mpi_data ); - Write_Init_Desc( system, control, out_control, mpi_data ); - - return REAXC_SUCCESS; -} - - -int Write_Frame_Header( reax_system *system, control_params *control, - simulation_data *data, output_controls *out_control, - mpi_datatypes * /*mpi_data*/ ) -{ - int me, num_frm_hdr_lines, my_frm_hdr_lines, buffer_req; - - me = system->my_rank; - /* frame header lengths */ - num_frm_hdr_lines = 22; - my_frm_hdr_lines = num_frm_hdr_lines * ( me == MASTER_NODE ); - buffer_req = my_frm_hdr_lines * HEADER_LINE_LEN; - if (buffer_req > out_control->buffer_len * DANGER_ZONE) - Reallocate_Output_Buffer( control->error_ptr, out_control, buffer_req ); - - /* only the master node writes into trajectory header */ - if (me == MASTER_NODE) { - /* clear the contents of line & buffer */ - out_control->line[0] = 0; - out_control->buffer[0] = 0; - - /* skip info */ - sprintf( out_control->line, INT_LINE, "chars_to_skip_frame_header:", - (num_frm_hdr_lines - 1) * HEADER_LINE_LEN ); - strncat( out_control->buffer, out_control->line, HEADER_LINE_LEN+1 ); - - /* step & time */ - sprintf( out_control->line, INT_LINE, "step:", data->step ); - strncat( out_control->buffer, out_control->line, HEADER_LINE_LEN+1 ); - - sprintf( out_control->line, REAL_LINE, "time_in_ps:", - data->step * control->dt ); - strncat( out_control->buffer, out_control->line, HEADER_LINE_LEN+1 ); - - - /* box info */ - sprintf( out_control->line, REAL_LINE, "volume:", system->big_box.V ); - strncat( out_control->buffer, out_control->line, HEADER_LINE_LEN+1 ); - - sprintf( out_control->line, REAL3_LINE, "box_dimensions:", - system->big_box.box_norms[0], - system->big_box.box_norms[1], - system->big_box.box_norms[2] ); - strncat( out_control->buffer, out_control->line, HEADER_LINE_LEN+1 ); - - sprintf( out_control->line, REAL3_LINE, - "coordinate_angles:", 90.0, 90.0, 90.0 ); - strncat( out_control->buffer, out_control->line, HEADER_LINE_LEN+1 ); - - - /* system T and P */ - sprintf( out_control->line, REAL_LINE, "temperature:", data->therm.T ); - strncat( out_control->buffer, out_control->line, HEADER_LINE_LEN+1 ); - - sprintf( out_control->line, REAL_LINE, "pressure:", - (control->ensemble==iNPT) ? - data->iso_bar.P : data->flex_bar.P_scalar ); - strncat( out_control->buffer, out_control->line, HEADER_LINE_LEN+1 ); - - - /* energies */ - sprintf( out_control->line, REAL_LINE, "total_energy:", - data->sys_en.e_tot ); - strncat( out_control->buffer, out_control->line, HEADER_LINE_LEN+1 ); - - sprintf( out_control->line, REAL_LINE, "total_kinetic:", - data->sys_en.e_kin ); - strncat( out_control->buffer, out_control->line, HEADER_LINE_LEN+1 ); - - sprintf( out_control->line, REAL_LINE, "total_potential:", - data->sys_en.e_pot ); - strncat( out_control->buffer, out_control->line, HEADER_LINE_LEN+1 ); - - sprintf( out_control->line, REAL_LINE, "bond_energy:", - data->sys_en.e_bond ); - strncat( out_control->buffer, out_control->line, HEADER_LINE_LEN+1 ); - - sprintf( out_control->line, REAL_LINE, "atom_energy:", - data->sys_en.e_ov + data->sys_en.e_un ); - strncat( out_control->buffer, out_control->line, HEADER_LINE_LEN+1 ); - - sprintf( out_control->line, REAL_LINE, "lone_pair_energy:", - data->sys_en.e_lp ); - strncat( out_control->buffer, out_control->line, HEADER_LINE_LEN+1 ); - - sprintf( out_control->line, REAL_LINE, "valence_angle_energy:", - data->sys_en.e_ang + data->sys_en.e_pen ); - strncat( out_control->buffer, out_control->line, HEADER_LINE_LEN+1 ); - - sprintf( out_control->line, REAL_LINE, "3-body_conjugation:", - data->sys_en.e_coa ); - strncat( out_control->buffer, out_control->line, HEADER_LINE_LEN+1 ); - - sprintf( out_control->line, REAL_LINE, "hydrogen_bond_energy:", - data->sys_en.e_hb ); - strncat( out_control->buffer, out_control->line, HEADER_LINE_LEN+1 ); - - sprintf( out_control->line, REAL_LINE, "torsion_angle_energy:", - data->sys_en.e_tor ); - strncat( out_control->buffer, out_control->line, HEADER_LINE_LEN+1 ); - - sprintf( out_control->line, REAL_LINE, "4-body_conjugation:", - data->sys_en.e_con ); - strncat( out_control->buffer, out_control->line, HEADER_LINE_LEN+1 ); - - sprintf( out_control->line, REAL_LINE, "vdWaals_energy:", - data->sys_en.e_vdW ); - strncat( out_control->buffer, out_control->line, HEADER_LINE_LEN+1 ); - - sprintf( out_control->line, REAL_LINE, "electrostatics_energy:", - data->sys_en.e_ele ); - strncat( out_control->buffer, out_control->line, HEADER_LINE_LEN+1 ); - - sprintf( out_control->line, REAL_LINE, "polarization_energy:", - data->sys_en.e_pol ); - strncat( out_control->buffer, out_control->line, HEADER_LINE_LEN+1 ); - } - - /* dump out the buffer */ - if (system->my_rank == MASTER_NODE) - fprintf( out_control->strj, "%s", out_control->buffer ); - - return REAXC_SUCCESS; -} - - - -int Write_Atoms( reax_system *system, control_params * /*control*/, - output_controls *out_control, mpi_datatypes *mpi_data ) -{ - int i, me, np, line_len, buffer_len, buffer_req, cnt; - MPI_Status status; - reax_atom *p_atom; - - me = system->my_rank; - np = system->wsize; - line_len = out_control->atom_line_len; - - Write_Skip_Line( out_control, mpi_data, me, - system->bigN*line_len, system->bigN ); - - if (out_control->traj_method == REG_TRAJ && me == MASTER_NODE) - buffer_req = system->bigN * line_len + 1; - else buffer_req = system->n * line_len + 1; - - if (buffer_req > out_control->buffer_len * DANGER_ZONE) - Reallocate_Output_Buffer( system->error_ptr, out_control, buffer_req ); - - /* fill in buffer */ - out_control->line[0] = 0; - out_control->buffer[0] = 0; - for (i = 0; i < system->n; ++i) { - p_atom = &( system->my_atoms[i] ); - - switch (out_control->atom_info) { - case OPT_ATOM_BASIC: - sprintf( out_control->line, ATOM_BASIC, - p_atom->orig_id, p_atom->x[0], p_atom->x[1], p_atom->x[2], - p_atom->q ); - break; - case OPT_ATOM_wF: - sprintf( out_control->line, ATOM_wF, - p_atom->orig_id, p_atom->x[0], p_atom->x[1], p_atom->x[2], - p_atom->f[0], p_atom->f[1], p_atom->f[2], p_atom->q ); - break; - case OPT_ATOM_wV: - sprintf( out_control->line, ATOM_wV, - p_atom->orig_id, p_atom->x[0], p_atom->x[1], p_atom->x[2], - p_atom->v[0], p_atom->v[1], p_atom->v[2], p_atom->q ); - break; - case OPT_ATOM_FULL: - sprintf( out_control->line, ATOM_FULL, - p_atom->orig_id, p_atom->x[0], p_atom->x[1], p_atom->x[2], - p_atom->v[0], p_atom->v[1], p_atom->v[2], - p_atom->f[0], p_atom->f[1], p_atom->f[2], p_atom->q ); - break; - default: - system->error_ptr->one(FLERR,"Write_traj_atoms: unknown atom trajectory format"); - } - - strncpy( out_control->buffer + i*line_len, out_control->line, line_len+1 ); - } - - if (me != MASTER_NODE) { - MPI_Send( out_control->buffer, buffer_req-1, MPI_CHAR, MASTER_NODE, - np*ATOM_LINES+me, mpi_data->world ); - } else { - buffer_len = system->n * line_len; - for (i = 0; i < np; ++i) - if (i != MASTER_NODE) { - MPI_Recv( out_control->buffer + buffer_len, buffer_req - buffer_len, - MPI_CHAR, i, np*ATOM_LINES+i, mpi_data->world, &status ); - MPI_Get_count( &status, MPI_CHAR, &cnt ); - buffer_len += cnt; - } - out_control->buffer[buffer_len] = 0; - fprintf( out_control->strj, "%s", out_control->buffer ); - } - - return REAXC_SUCCESS; -} - - -int Write_Bonds(reax_system *system, control_params *control, reax_list *bonds, - output_controls *out_control, mpi_datatypes *mpi_data) -{ - int i, j, pj, me, np; - int my_bonds, num_bonds; - int line_len, buffer_len, buffer_req, cnt; - MPI_Status status; - bond_data *bo_ij; - - me = system->my_rank; - np = system->wsize; - line_len = out_control->bond_line_len; - - /* count the number of bonds I will write */ - my_bonds = 0; - for (i=0; i < system->n; ++i) - for (pj = Start_Index(i, bonds); pj < End_Index(i, bonds); ++pj) { - j = bonds->select.bond_list[pj].nbr; - if ( system->my_atoms[i].orig_id <= system->my_atoms[j].orig_id && - bonds->select.bond_list[pj].bo_data.BO >= control->bg_cut ) - ++my_bonds; - } - - /* allreduce - total number of bonds */ - MPI_Allreduce( &my_bonds, &num_bonds, 1, MPI_INT, MPI_SUM, mpi_data->world ); - - Write_Skip_Line( out_control, mpi_data, me, num_bonds*line_len, num_bonds ); - - if (out_control->traj_method == REG_TRAJ && me == MASTER_NODE) - buffer_req = num_bonds * line_len + 1; - else buffer_req = my_bonds * line_len + 1; - - if (buffer_req > out_control->buffer_len * DANGER_ZONE) - Reallocate_Output_Buffer( system->error_ptr, out_control, buffer_req ); - - /* fill in the buffer */ - out_control->line[0] = 0; - out_control->buffer[0] = 0; - - my_bonds = 0; - for (i=0; i < system->n; ++i) { - for (pj = Start_Index(i, bonds); pj < End_Index(i, bonds); ++pj) { - bo_ij = &( bonds->select.bond_list[pj] ); - j = bo_ij->nbr; - - if ( system->my_atoms[i].orig_id <= system->my_atoms[j].orig_id && - bo_ij->bo_data.BO >= control->bg_cut) { - switch (out_control->bond_info) { - case OPT_BOND_BASIC: - sprintf( out_control->line, BOND_BASIC, - system->my_atoms[i].orig_id, system->my_atoms[j].orig_id, - bo_ij->d, bo_ij->bo_data.BO ); - break; - case OPT_BOND_FULL: - sprintf( out_control->line, BOND_FULL, - system->my_atoms[i].orig_id, system->my_atoms[j].orig_id, - bo_ij->d, bo_ij->bo_data.BO, bo_ij->bo_data.BO_s, - bo_ij->bo_data.BO_pi, bo_ij->bo_data.BO_pi2 ); - break; - default: - system->error_ptr->one(FLERR, "Write_traj_bonds: FATAL! invalid bond_info option"); - } - strncpy( out_control->buffer + my_bonds*line_len, - out_control->line, line_len+1 ); - ++my_bonds; - } - } - } - - if (me != MASTER_NODE) { - MPI_Send( out_control->buffer, buffer_req-1, MPI_CHAR, MASTER_NODE, - np*BOND_LINES+me, mpi_data->world ); - } else { - buffer_len = my_bonds * line_len; - for (i = 0; i < np; ++i) - if (i != MASTER_NODE) { - MPI_Recv( out_control->buffer + buffer_len, buffer_req - buffer_len, - MPI_CHAR, i, np*BOND_LINES+i, mpi_data->world, &status ); - MPI_Get_count( &status, MPI_CHAR, &cnt ); - buffer_len += cnt; - } - out_control->buffer[buffer_len] = 0; - fprintf( out_control->strj, "%s", out_control->buffer ); - } - - return REAXC_SUCCESS; -} - - -int Write_Angles( reax_system *system, control_params *control, - reax_list *bonds, reax_list *thb_intrs, - output_controls *out_control, mpi_datatypes *mpi_data ) -{ - int i, j, k, pi, pk, me, np; - int my_angles, num_angles; - int line_len, buffer_len, buffer_req, cnt; - bond_data *bo_ij, *bo_jk; - three_body_interaction_data *angle_ijk; - MPI_Status status; - - me = system->my_rank; - np = system->wsize; - line_len = out_control->angle_line_len; - - /* count the number of valence angles I will output */ - my_angles = 0; - for (j = 0; j < system->n; ++j) - for (pi = Start_Index(j, bonds); pi < End_Index(j, bonds); ++pi) { - bo_ij = &(bonds->select.bond_list[pi]); - i = bo_ij->nbr; - - if (bo_ij->bo_data.BO >= control->bg_cut) // physical j&i bond - for (pk = Start_Index( pi, thb_intrs); - pk < End_Index( pi, thb_intrs ); ++pk) { - angle_ijk = &(thb_intrs->select.three_body_list[pk]); - k = angle_ijk->thb; - bo_jk = &(bonds->select.bond_list[ angle_ijk->pthb ]); - - if ( system->my_atoms[i].orig_id < system->my_atoms[k].orig_id && - bo_jk->bo_data.BO >= control->bg_cut ) // physical j&k bond - ++my_angles; - } - } - /* total number of valences */ - MPI_Allreduce(&my_angles, &num_angles, 1, MPI_INT, MPI_SUM, mpi_data->world); - - Write_Skip_Line( out_control, mpi_data, me, num_angles*line_len, num_angles ); - - if (out_control->traj_method == REG_TRAJ && me == MASTER_NODE) - buffer_req = num_angles * line_len + 1; - else buffer_req = my_angles * line_len + 1; - - if (buffer_req > out_control->buffer_len * DANGER_ZONE) - Reallocate_Output_Buffer( system->error_ptr, out_control, buffer_req ); - - /* fill in the buffer */ - my_angles = 0; - out_control->line[0] = 0; - out_control->buffer[0] = 0; - for (j = 0; j < system->n; ++j) - for (pi = Start_Index(j, bonds); pi < End_Index(j, bonds); ++pi) { - bo_ij = &(bonds->select.bond_list[pi]); - i = bo_ij->nbr; - - if (bo_ij->bo_data.BO >= control->bg_cut) // physical j&i bond - for (pk = Start_Index( pi, thb_intrs); - pk < End_Index( pi, thb_intrs ); ++pk) { - angle_ijk = &(thb_intrs->select.three_body_list[pk]); - k = angle_ijk->thb; - bo_jk = &(bonds->select.bond_list[ angle_ijk->pthb ]); - - if ( system->my_atoms[i].orig_id < system->my_atoms[k].orig_id && - bo_jk->bo_data.BO >= control->bg_cut) { // physical j&k bond - sprintf( out_control->line, ANGLE_BASIC, - system->my_atoms[i].orig_id, system->my_atoms[j].orig_id, - system->my_atoms[k].orig_id, RAD2DEG( angle_ijk->theta ) ); - - strncpy( out_control->buffer + my_angles*line_len, - out_control->line, line_len+1 ); - ++my_angles; - } - } - } - - if (me != MASTER_NODE) { - MPI_Send( out_control->buffer, buffer_req-1, MPI_CHAR, MASTER_NODE, - np*ANGLE_LINES+me, mpi_data->world ); - } else { - buffer_len = my_angles * line_len; - for (i = 0; i < np; ++i) - if (i != MASTER_NODE) { - MPI_Recv( out_control->buffer + buffer_len, buffer_req - buffer_len, - MPI_CHAR, i, np*ANGLE_LINES+i, mpi_data->world, &status ); - MPI_Get_count( &status, MPI_CHAR, &cnt ); - buffer_len += cnt; - } - out_control->buffer[buffer_len] = 0; - fprintf( out_control->strj, "%s", out_control->buffer ); - } - - return REAXC_SUCCESS; -} - - -int Append_Frame( reax_system *system, control_params *control, - simulation_data *data, reax_list **lists, - output_controls *out_control, mpi_datatypes *mpi_data ) -{ - Write_Frame_Header( system, control, data, out_control, mpi_data ); - - if (out_control->write_atoms) - Write_Atoms( system, control, out_control, mpi_data ); - - if (out_control->write_bonds) - Write_Bonds( system, control, (*lists + BONDS), out_control, mpi_data ); - - if (out_control->write_angles) - Write_Angles( system, control, (*lists + BONDS), (*lists + THREE_BODIES), - out_control, mpi_data ); - - return REAXC_SUCCESS; -} - - -int End_Traj( int my_rank, output_controls *out_control ) -{ - if (my_rank == MASTER_NODE) - fclose( out_control->strj ); - - free( out_control->buffer ); - free( out_control->line ); - - return REAXC_SUCCESS; -} diff --git a/src/REAXFF/reaxc_traj.h b/src/REAXFF/reaxc_traj.h deleted file mode 100644 index 3321410a22..0000000000 --- a/src/REAXFF/reaxc_traj.h +++ /dev/null @@ -1,104 +0,0 @@ -// clang-format off -/*---------------------------------------------------------------------- - PuReMD - Purdue ReaxFF Molecular Dynamics Program - - Copyright (2010) Purdue University - Hasan Metin Aktulga, hmaktulga@lbl.gov - Joseph Fogarty, jcfogart@mail.usf.edu - Sagar Pandit, pandit@usf.edu - Ananth Y Grama, ayg@cs.purdue.edu - - Please cite the related publication: - H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama, - "Parallel Reactive Molecular Dynamics: Numerical Methods and - Algorithmic Techniques", Parallel Computing, in press. - - This program is free software; you can redistribute it and/or - modify it under the terms of the GNU General Public License as - published by the Free Software Foundation; either version 2 of - the License, or (at your option) any later version. - - This program is distributed in the hope that it will be useful, - but WITHOUT ANY WARRANTY; without even the implied warranty of - MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. - See the GNU General Public License for more details: - . - ----------------------------------------------------------------------*/ - -#ifndef __TRAJ_H__ -#define __TRAJ_H__ - -#include "reaxc_types.h" - -#define MAX_TRJ_LINE_LEN 120 -#define MAX_TRJ_BUFFER_SIZE (MAX_TRJ_LINE_LEN * 100) - -#define NUM_HEADER_LINES 37 -#define HEADER_LINE_LEN 62 -#define STR_LINE "%-37s%-24s\n" -#define INT_LINE "%-37s%-24d\n" -#if defined(LAMMPS_SMALLSMALL) -#define BIGINT_LINE "%-37s%-24d\n" -#else -#define BIGINT_LINE "%-37s%-24lld\n" -#endif -#define INT2_LINE "%-36s%-12d,%-12d\n" -#define REAL_LINE "%-37s%-24.3f\n" -#define SCI_LINE "%-37s%-24g\n" -#define REAL3_LINE "%-32s%9.3f,%9.3f,%9.3f\n" - -#if defined(LAMMPS_BIGBIG) -#define INIT_DESC "%9lld%3d%9s%10.3f\n" //AtomID - AtomType, AtomName, AtomMass -#else -#define INIT_DESC "%9d%3d%9s%10.3f\n" //AtomID - AtomType, AtomName, AtomMass -#endif -#define INIT_DESC_LEN 32 - -#define SIZE_INFO_LINE2 "%-10d%-10d\n" -#define SIZE_INFO_LEN2 21 - -#define SIZE_INFO_LINE3 "%-10d%-10d%-10d\n" -#define SIZE_INFO_LEN3 31 - -#if defined(LAMMPS_BIGBIG) -#define ATOM_BASIC "%9lld%10.3f%10.3f%10.3f%10.3f\n" //AtomID AtomType (X Y Z) Charge -#define ATOM_wV "%9ld%10.3f%10.3f%10.3f%10.3f%10.3f%10.3f%10.3f\n" //AtomID (X Y Z) (Vx Vy Vz) Charge -#define ATOM_wF "%9ld%10.3f%10.3f%10.3f%10.3f%10.3f%10.3f%10.3f\n" //AtomID (X Y Z) (Fx Fy Fz) Charge -#define ATOM_FULL "%9ld%10.3f%10.3f%10.3f%10.3f%10.3f%10.3f%10.3f%10.3f%10.3f%10.3f\n" //AtomID (X Y Z) (Vx Vy Vz) (Fx Fy Fz) Charge -#else -#define ATOM_BASIC "%9d%10.3f%10.3f%10.3f%10.3f\n" //AtomID AtomType (X Y Z) Charge -#define ATOM_wV "%9d%10.3f%10.3f%10.3f%10.3f%10.3f%10.3f%10.3f\n" //AtomID (X Y Z) (Vx Vy Vz) Charge -#define ATOM_wF "%9d%10.3f%10.3f%10.3f%10.3f%10.3f%10.3f%10.3f\n" //AtomID (X Y Z) (Fx Fy Fz) Charge -#define ATOM_FULL "%9d%10.3f%10.3f%10.3f%10.3f%10.3f%10.3f%10.3f%10.3f%10.3f%10.3f\n" //AtomID (X Y Z) (Vx Vy Vz) (Fx Fy Fz) Charge -#endif -#define ATOM_BASIC_LEN 50 -#define ATOM_wV_LEN 80 -#define ATOM_wF_LEN 80 -#define ATOM_FULL_LEN 110 - -#if defined(LAMMPS_BIGBIG) -#define BOND_BASIC "%9lld%9lld%10.3f%10.3f\n" // Atom1 Atom2 Dist Total_BO -#define BOND_FULL "%9lld%9lld%10.3f%10.3f%10.3f%10.3f%10.3f\n" // Atom1 Atom2 Dist Total_BO BOs BOpi BOpi2 -#define ANGLE_BASIC "%9lld%9lld%9lld%10.3f\n" // Atom1 Atom2 Atom3 Theta -#else -#define BOND_BASIC "%9d%9d%10.3f%10.3f\n" // Atom1 Atom2 Dist Total_BO -#define BOND_FULL "%9d%9d%10.3f%10.3f%10.3f%10.3f%10.3f\n" // Atom1 Atom2 Dist Total_BO BOs BOpi BOpi2 -#define ANGLE_BASIC "%9d%9d%9d%10.3f\n" // Atom1 Atom2 Atom3 Theta -#endif -#define BOND_BASIC_LEN 39 -#define BOND_FULL_LEN 69 -#define ANGLE_BASIC_LEN 38 - -enum ATOM_LINE_OPTS { OPT_NOATOM = 0, OPT_ATOM_BASIC = 4, OPT_ATOM_wF = 5, OPT_ATOM_wV = 6, OPT_ATOM_FULL = 7, NR_OPT_ATOM = 8 }; -enum BOND_LINE_OPTS { OPT_NOBOND, OPT_BOND_BASIC, OPT_BOND_FULL, NR_OPT_BOND }; -enum ANGLE_LINE_OPTS { OPT_NOANGLE, OPT_ANGLE_BASIC, NR_OPT_ANGLE }; - - -int Init_Traj( reax_system*, control_params*, output_controls*, - mpi_datatypes*, char* ); -int End_Traj( int, output_controls* ); - -int Append_Frame( reax_system*, control_params*, simulation_data*, - reax_list**, output_controls*, mpi_datatypes* ); - -#endif diff --git a/src/REAXFF/reaxc_types.h b/src/REAXFF/reaxc_types.h deleted file mode 100644 index f4b8bb0a2e..0000000000 --- a/src/REAXFF/reaxc_types.h +++ /dev/null @@ -1,927 +0,0 @@ -// clang-format off -/*---------------------------------------------------------------------- - PuReMD - Purdue ReaxFF Molecular Dynamics Program - - Copyright (2010) Purdue University - Hasan Metin Aktulga, hmaktulga@lbl.gov - Joseph Fogarty, jcfogart@mail.usf.edu - Sagar Pandit, pandit@usf.edu - Ananth Y Grama, ayg@cs.purdue.edu - - Please cite the related publication: - H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama, - "Parallel Reactive Molecular Dynamics: Numerical Methods and - Algorithmic Techniques", Parallel Computing, in press. - - This program is free software; you can redistribute it and/or - modify it under the terms of the GNU General Public License as - published by the Free Software Foundation; either version 2 of - the License, or (at your option) any later version. - - This program is distributed in the hope that it will be useful, - but WITHOUT ANY WARRANTY; without even the implied warranty of - MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. - See the GNU General Public License for more details: - . - ----------------------------------------------------------------------*/ - -#ifndef __REAX_TYPES_H_ -#define __REAX_TYPES_H_ - -#include "lmptype.h" -#include -#include -#include "accelerator_kokkos.h" - -namespace LAMMPS_NS { class Error;} - -#if defined LMP_USER_OMP -#define OMP_TIMING 0 - -#ifdef OMP_TIMING -// pkcoff timing fields -enum { - COMPUTEINDEX=0, - COMPUTEWLINDEX, - COMPUTEBFINDEX, - COMPUTEQEQINDEX, - COMPUTENBFINDEX, - COMPUTEIFINDEX, - COMPUTETFINDEX, - COMPUTEBOINDEX, - COMPUTEBONDSINDEX, - COMPUTEATOMENERGYINDEX, - COMPUTEVALENCEANGLESBOINDEX, - COMPUTETORSIONANGLESBOINDEX, - COMPUTEHBONDSINDEX, - COMPUTECG1INDEX, - COMPUTECG2INDEX, - COMPUTECGCOMPUTEINDEX, - COMPUTECALCQINDEX, - COMPUTEINITMVINDEX, - COMPUTEMVCOMPINDEX, - LASTTIMINGINDEX -}; - -extern double ompTimingData[LASTTIMINGINDEX]; -extern int ompTimingCount[LASTTIMINGINDEX]; -extern int ompTimingCGCount[LASTTIMINGINDEX]; -#endif -#endif - -/************* SOME DEFS - crucial for reax_types.h *********/ - -#define LAMMPS_REAX - -//#define DEBUG -//#define DEBUG_FOCUS -//#define TEST_ENERGY -//#define TEST_FORCES -//#define CG_PERFORMANCE -//#define LOG_PERFORMANCE -//#define STANDARD_BOUNDARIES -//#define OLD_BOUNDARIES -//#define MIDPOINT_BOUNDARIES - -#define REAX_MAX_STR 1024 -#define REAX_MAX_NBRS 6 -#define REAX_MAX_3BODY_PARAM 5 -#define REAX_MAX_4BODY_PARAM 5 -#define REAX_MAX_ATOM_TYPES 25 -#define REAX_MAX_MOLECULE_SIZE 20 -#define MAX_BOND 20 // same as reaxc_defs.h - -/********************** TYPE DEFINITIONS ********************/ -typedef int ivec[3]; -typedef double rvec[3]; -typedef double rtensor[3][3]; -typedef double rvec2[2]; -typedef double rvec4[4]; - -// import LAMMPS' definition of tagint and bigint -typedef LAMMPS_NS::tagint rc_tagint; -typedef LAMMPS_NS::bigint rc_bigint; - -typedef struct -{ - int cnt; - int *index; - void *out_atoms; -} mpi_out_data; - -typedef struct -{ - MPI_Comm world; - MPI_Comm comm_mesh3D; - - MPI_Datatype sys_info; - MPI_Datatype mpi_atom_type; - MPI_Datatype boundary_atom_type; - MPI_Datatype mpi_rvec, mpi_rvec2; - MPI_Datatype restart_atom_type; - - MPI_Datatype header_line; - MPI_Datatype header_view; - MPI_Datatype init_desc_line; - MPI_Datatype init_desc_view; - MPI_Datatype atom_line; - MPI_Datatype atom_view; - MPI_Datatype bond_line; - MPI_Datatype bond_view; - MPI_Datatype angle_line; - MPI_Datatype angle_view; - - mpi_out_data out_buffers[REAX_MAX_NBRS]; - void *in1_buffer; - void *in2_buffer; -} mpi_datatypes; - -typedef struct -{ - int n_global; - double* l; - int vdw_type; -} global_parameters; - -typedef struct -{ - /* Line one in field file */ - char name[15]; // Two character atom name - - double r_s; - double valency; // Valency of the atom - double mass; // Mass of atom - double r_vdw; - double epsilon; - double gamma; - double r_pi; - double valency_e; - double nlp_opt; - - /* Line two in field file */ - double alpha; - double gamma_w; - double valency_boc; - double p_ovun5; - double chi; - double eta; - int p_hbond; // 1 for H, 2 for hbonding atoms (O,S,P,N), 0 for others - - /* Line three in field file */ - double r_pi_pi; - double p_lp2; - double b_o_131; - double b_o_132; - double b_o_133; - - /* Line four in the field file */ - double p_ovun2; - double p_val3; - double valency_val; - double p_val5; - double rcore2; - double ecore2; - double acore2; - - /* Line five in the ffield file, only for lgvdw yes */ - double lgcij; - double lgre; - -} single_body_parameters; - -/* Two Body Parameters */ -typedef struct { - /* Bond Order parameters */ - double p_bo1,p_bo2,p_bo3,p_bo4,p_bo5,p_bo6; - double r_s, r_p, r_pp; // r_o distances in BO formula - double p_boc3, p_boc4, p_boc5; - - /* Bond Energy parameters */ - double p_be1, p_be2; - double De_s, De_p, De_pp; - - /* Over/Under coordination parameters */ - double p_ovun1; - - /* Van der Waal interaction parameters */ - double D; - double alpha; - double r_vdW; - double gamma_w; - double rcore, ecore, acore; - double lgcij, lgre; - - /* electrostatic parameters */ - double gamma; // note: this parameter is gamma^-3 and not gamma. - - double v13cor, ovc; -} two_body_parameters; - -/* 3-body parameters */ -typedef struct { - /* valence angle */ - double theta_00; - double p_val1, p_val2, p_val4, p_val7; - - /* penalty */ - double p_pen1; - - /* 3-body conjugation */ - double p_coa1; -} three_body_parameters; - - -typedef struct{ - int cnt; - three_body_parameters prm[REAX_MAX_3BODY_PARAM]; -} three_body_header; - -/* hydrogen-bond parameters */ -typedef struct{ - double r0_hb, p_hb1, p_hb2, p_hb3; -} hbond_parameters; - -/* 4-body parameters */ -typedef struct { - double V1, V2, V3; - - /* torsion angle */ - double p_tor1; - - /* 4-body conjugation */ - double p_cot1; -} four_body_parameters; - -typedef struct -{ - int cnt; - four_body_parameters prm[REAX_MAX_4BODY_PARAM]; -} four_body_header; - -typedef struct -{ - int num_atom_types; - global_parameters gp; - single_body_parameters *sbp; - two_body_parameters **tbp; - three_body_header ***thbp; - hbond_parameters ***hbp; - four_body_header ****fbp; -} reax_interaction; - -struct _reax_atom -{ - rc_tagint orig_id; - int imprt_id; - int type; - char name[8]; - - rvec x; // position - rvec v; // velocity - rvec f; // force - rvec f_old; - - double q; // charge - rvec4 s; // they take part in - rvec4 t; // computing q - - int Hindex; - int num_bonds; - int num_hbonds; - int renumber; - - int numbonds; // true number of bonds around atoms - int nbr_id[MAX_BOND]; // ids of neighbors around atoms - double nbr_bo[MAX_BOND]; // BO values of bond between i and nbr - double sum_bo, no_lp; // sum of BO values and no. of lone pairs -}; -typedef _reax_atom reax_atom; - -typedef struct -{ - double V; - rvec min, max, box_norms; - - rtensor box, box_inv; - rtensor trans, trans_inv; - rtensor g; -} simulation_box; - -struct grid_cell -{ - double cutoff; - rvec min, max; - ivec rel_box; - - int mark; - int type; - int str; - int end; - int top; - int* atoms; - struct grid_cell** nbrs; - ivec* nbrs_x; - rvec* nbrs_cp; -}; - -typedef struct grid_cell grid_cell; - - -typedef struct -{ - int total, max_atoms, max_nbrs; - ivec ncells; - rvec cell_len; - rvec inv_len; - - ivec bond_span; - ivec nonb_span; - ivec vlist_span; - - ivec native_cells; - ivec native_str; - ivec native_end; - - double ghost_cut; - ivec ghost_span; - ivec ghost_nonb_span; - ivec ghost_hbond_span; - ivec ghost_bond_span; - - grid_cell*** cells; - ivec *order; -} grid; - - -typedef struct -{ - int rank; - int est_send, est_recv; - int atoms_str, atoms_cnt; - ivec rltv, prdc; - rvec bndry_min, bndry_max; - - int send_type; - int recv_type; - ivec str_send; - ivec end_send; - ivec str_recv; - ivec end_recv; -} neighbor_proc; - - - -typedef struct -{ - int N; - int exc_gcells; - int exc_atoms; -} bound_estimate; - - - -typedef struct -{ - double ghost_nonb; - double ghost_hbond; - double ghost_bond; - double ghost_cutoff; -} boundary_cutoff; - - -struct _LR_lookup_table; // forward declaration -struct _reax_system -{ - reax_interaction reax_param; - - rc_bigint bigN; - int n, N, numH; - int local_cap, total_cap, gcell_cap, Hcap; - int est_recv, est_trans, max_recved; - int wsize, my_rank, num_nbrs; - ivec my_coords; - neighbor_proc my_nbrs[REAX_MAX_NBRS]; - int *global_offset; - simulation_box big_box, my_box, my_ext_box; - grid my_grid; - boundary_cutoff bndry_cuts; - reax_atom *my_atoms; - - class LAMMPS_NS::Error *error_ptr; - class LAMMPS_NS::Pair *pair_ptr; - int my_bonds; - int mincap,minhbonds; - double safezone, saferzone; - - _LR_lookup_table **LR; - - int omp_active; -}; -typedef _reax_system reax_system; - - - -/* system control parameters */ -typedef struct -{ - char sim_name[REAX_MAX_STR]; - int nprocs; - int nthreads; - ivec procs_by_dim; - /* ensemble values: - 0 : NVE - 1 : bNVT (Berendsen) - 2 : nhNVT (Nose-Hoover) - 3 : sNPT (Parrinello-Rehman-Nose-Hoover) semiisotropic - 4 : iNPT (Parrinello-Rehman-Nose-Hoover) isotropic - 5 : NPT (Parrinello-Rehman-Nose-Hoover) Anisotropic*/ - int ensemble; - int nsteps; - double dt; - int geo_format; - int restart; - - int restrict_bonds; - int remove_CoM_vel; - int random_vel; - int reposition_atoms; - - int reneighbor; - double vlist_cut; - double bond_cut; - double nonb_cut, nonb_low; - double hbond_cut; - double user_ghost_cut; - - double bg_cut; - double bo_cut; - double thb_cut; - double thb_cutsq; - - int tabulate; - - int qeq_freq; - double q_err; - int refactor; - double droptol; - - double T_init, T_final, T; - double Tau_T; - int T_mode; - double T_rate, T_freq; - - int virial; - rvec P, Tau_P, Tau_PT; - int press_mode; - double compressibility; - - int molecular_analysis; - int num_ignored; - int ignore[REAX_MAX_ATOM_TYPES]; - - int dipole_anal; - int freq_dipole_anal; - int diffusion_coef; - int freq_diffusion_coef; - int restrict_type; - - int lgflag; - int enobondsflag; - class LAMMPS_NS::Error *error_ptr; - int me; - -} control_params; - - -typedef struct -{ - double T; - double xi; - double v_xi; - double v_xi_old; - double G_xi; - -} thermostat; - - -typedef struct -{ - double P; - double eps; - double v_eps; - double v_eps_old; - double a_eps; - -} isotropic_barostat; - - -typedef struct -{ - rtensor P; - double P_scalar; - - double eps; - double v_eps; - double v_eps_old; - double a_eps; - - rtensor h0; - rtensor v_g0; - rtensor v_g0_old; - rtensor a_g0; - -} flexible_barostat; - - -typedef struct -{ - double start; - double end; - double elapsed; - - double total; - double comm; - double nbrs; - double init_forces; - double bonded; - double nonb; - double qEq; - int s_matvecs; - int t_matvecs; -} reax_timing; - - -typedef struct -{ - double e_tot; - double e_kin; // Total kinetic energy - double e_pot; - - double e_bond; // Total bond energy - double e_ov; // Total over coordination - double e_un; // Total under coordination energy - double e_lp; // Total under coordination energy - double e_ang; // Total valance angle energy - double e_pen; // Total penalty energy - double e_coa; // Total three body conjgation energy - double e_hb; // Total Hydrogen bond energy - double e_tor; // Total torsional energy - double e_con; // Total four body conjugation energy - double e_vdW; // Total van der Waals energy - double e_ele; // Total electrostatics energy - double e_pol; // Polarization energy -} energy_data; - -typedef struct -{ - int step; - int prev_steps; - double time; - - double M; // Total Mass - double inv_M; // 1 / Total Mass - - rvec xcm; // Center of mass - rvec vcm; // Center of mass velocity - rvec fcm; // Center of mass force - rvec amcm; // Angular momentum of CoM - rvec avcm; // Angular velocity of CoM - double etran_cm; // Translational kinetic energy of CoM - double erot_cm; // Rotational kinetic energy of CoM - - rtensor kinetic; // Kinetic energy tensor - rtensor virial; // Hydrodynamic virial - - energy_data my_en; - energy_data sys_en; - - double N_f; //Number of degrees of freedom - rvec t_scale; - rtensor p_scale; - thermostat therm; // Used in Nose_Hoover method - isotropic_barostat iso_bar; - flexible_barostat flex_bar; - double inv_W; - - double kin_press; - rvec int_press; - rvec my_ext_press; - rvec ext_press; - rvec tot_press; - - reax_timing timing; -} simulation_data; - - -typedef struct{ - int thb; - int pthb; // pointer to the third body on the central atom's nbrlist - double theta, cos_theta; - rvec dcos_di, dcos_dj, dcos_dk; -} three_body_interaction_data; - - -typedef struct { - int nbr; - ivec rel_box; - double d; - rvec dvec; -} far_neighbor_data; - - -typedef struct { - int nbr; - int scl; - far_neighbor_data *ptr; -} hbond_data; - - -typedef struct{ - int wrt; - rvec dVal; -} dDelta_data; - - -typedef struct{ - int wrt; - rvec dBO, dBOpi, dBOpi2; -} dbond_data; - -typedef struct{ - double BO, BO_s, BO_pi, BO_pi2; - double Cdbo, Cdbopi, Cdbopi2; - double C1dbo, C2dbo, C3dbo; - double C1dbopi, C2dbopi, C3dbopi, C4dbopi; - double C1dbopi2, C2dbopi2, C3dbopi2, C4dbopi2; - rvec dBOp, dln_BOp_s, dln_BOp_pi, dln_BOp_pi2; - double *CdboReduction; -} bond_order_data; - -typedef struct { - int nbr; - int sym_index; - int dbond_index; - ivec rel_box; - // rvec ext_factor; - double d; - rvec dvec; - bond_order_data bo_data; -} bond_data; - - -typedef struct { - int j; - double val; -} sparse_matrix_entry; - -typedef struct { - int cap, n, m; - int *start, *end; - sparse_matrix_entry *entries; -} sparse_matrix; - - -typedef struct { - int num_far; - int H, Htop; - int hbonds, num_hbonds; - int bonds, num_bonds; - int num_3body; - int gcell_atoms; -} reallocate_data; - - -typedef struct -{ - int allocated; - - /* communication storage */ - double *tmp_dbl[REAX_MAX_NBRS]; - rvec *tmp_rvec[REAX_MAX_NBRS]; - rvec2 *tmp_rvec2[REAX_MAX_NBRS]; - int *within_bond_box; - - /* bond order related storage */ - double *total_bond_order; - double *Deltap, *Deltap_boc; - double *Delta, *Delta_lp, *Delta_lp_temp, *Delta_e, *Delta_boc, *Delta_val; - double *dDelta_lp, *dDelta_lp_temp; - double *nlp, *nlp_temp, *Clp, *vlpex; - rvec *dDeltap_self; - int *bond_mark, *done_after; - - /* QEq storage */ - sparse_matrix *H, *L, *U; - double *Hdia_inv, *b_s, *b_t, *b_prc, *b_prm, *s, *t; - double *droptol; - rvec2 *b, *x; - - /* GMRES storage */ - double *y, *z, *g; - double *hc, *hs; - double **h, **v; - /* CG storage */ - double *r, *d, *q, *p; - rvec2 *r2, *d2, *q2, *p2; - /* Taper */ - double Tap[8]; //Tap7, Tap6, Tap5, Tap4, Tap3, Tap2, Tap1, Tap0; - - /* storage for analysis */ - int *mark, *old_mark; - rvec *x_old; - - /* storage space for bond restrictions */ - int *restricted; - int **restricted_list; - - /* integrator */ - rvec *v_const; - - /* force calculations */ - double *CdDelta; // coefficient of dDelta - rvec *f; - - /* omp */ - rvec *forceReduction; - rvec *my_ext_pressReduction; - double *CdDeltaReduction; - int *valence_angle_atom_myoffset; - - reallocate_data realloc; -} storage; - - -typedef union -{ - void *v; - three_body_interaction_data *three_body_list; - bond_data *bond_list; - dbond_data *dbo_list; - dDelta_data *dDelta_list; - far_neighbor_data *far_nbr_list; - hbond_data *hbond_list; -} list_type; - - -struct _reax_list -{ - int allocated; - - int n; - int num_intrs; - - int *index; - int *end_index; - - int type; - list_type select; - class LAMMPS_NS::Error *error_ptr; -}; -typedef _reax_list reax_list; - - -typedef struct -{ - FILE *strj; - int trj_offset; - int atom_line_len; - int bond_line_len; - int angle_line_len; - int write_atoms; - int write_bonds; - int write_angles; - char *line; - int buffer_len; - char *buffer; - - FILE *out; - FILE *pot; - FILE *log; - FILE *mol, *ign; - FILE *dpl; - FILE *drft; - FILE *pdb; - FILE *prs; - - int write_steps; - int traj_compress; - int traj_method; - char traj_title[81]; - int atom_info; - int bond_info; - int angle_info; - - int restart_format; - int restart_freq; - int debug_level; - int energy_update_freq; - -} output_controls; - - -typedef struct -{ - int atom_count; - int atom_list[REAX_MAX_MOLECULE_SIZE]; - int mtypes[REAX_MAX_ATOM_TYPES]; -} molecule; - - -struct LR_data -{ - double H; - double e_vdW, CEvd; - double e_ele, CEclmb; - - LAMMPS_INLINE - LR_data() {} - - LAMMPS_INLINE - void operator = (const LR_data& rhs) { - H = rhs.H; - e_vdW = rhs.e_vdW; - CEvd = rhs.CEvd; - e_ele = rhs.e_ele; - CEclmb = rhs.CEclmb; - } - LAMMPS_INLINE - void operator = (const LR_data& rhs) volatile { - H = rhs.H; - e_vdW = rhs.e_vdW; - CEvd = rhs.CEvd; - e_ele = rhs.e_ele; - CEclmb = rhs.CEclmb; - } -}; - - -struct cubic_spline_coef -{ - double a, b, c, d; - - LAMMPS_INLINE - cubic_spline_coef() {} - - LAMMPS_INLINE - cubic_spline_coef(const cubic_spline_coef &_c) { - a = _c.a; - b = _c.b; - c = _c.c; - d = _c.d; - } - - LAMMPS_INLINE - void operator=(const cubic_spline_coef &rhs) { - a = rhs.a; - b = rhs.b; - c = rhs.c; - d = rhs.d; - } - - LAMMPS_INLINE - void operator=(const cubic_spline_coef &rhs) volatile { - a = rhs.a; - b = rhs.b; - c = rhs.c; - d = rhs.d; - } -}; - - - -typedef struct _LR_lookup_table -{ - double xmin, xmax; - int n; - double dx, inv_dx; - double a; - double m; - double c; - - LR_data *y; - cubic_spline_coef *H; - cubic_spline_coef *vdW, *CEvd; - cubic_spline_coef *ele, *CEclmb; -} LR_lookup_table; - -/* function pointer defs */ -typedef void (*evolve_function)(reax_system*, control_params*, - simulation_data*, storage*, reax_list**, - output_controls*, mpi_datatypes* ); - -typedef void (*interaction_function) (reax_system*, control_params*, - simulation_data*, storage*, - reax_list**, output_controls*); - -typedef void (*print_interaction)(reax_system*, control_params*, - simulation_data*, storage*, - reax_list**, output_controls*); - -typedef double (*lookup_function)(double); - -typedef void (*message_sorter) (reax_system*, int, int, int, mpi_out_data*); -typedef void (*unpacker) ( reax_system*, int, void*, int, neighbor_proc*, int ); - -typedef void (*dist_packer) (void*, mpi_out_data*); -typedef void (*coll_unpacker) (void*, void*, mpi_out_data*); -#endif diff --git a/src/REAXFF/reaxc_valence_angles.cpp b/src/REAXFF/reaxc_valence_angles.cpp deleted file mode 100644 index 26dba52512..0000000000 --- a/src/REAXFF/reaxc_valence_angles.cpp +++ /dev/null @@ -1,419 +0,0 @@ -// clang-format off -/*---------------------------------------------------------------------- - PuReMD - Purdue ReaxFF Molecular Dynamics Program - - Copyright (2010) Purdue University - Hasan Metin Aktulga, hmaktulga@lbl.gov - Joseph Fogarty, jcfogart@mail.usf.edu - Sagar Pandit, pandit@usf.edu - Ananth Y Grama, ayg@cs.purdue.edu - - Please cite the related publication: - H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama, - "Parallel Reactive Molecular Dynamics: Numerical Methods and - Algorithmic Techniques", Parallel Computing, in press. - - This program is free software; you can redistribute it and/or - modify it under the terms of the GNU General Public License as - published by the Free Software Foundation; either version 2 of - the License, or (at your option) any later version. - - This program is distributed in the hope that it will be useful, - but WITHOUT ANY WARRANTY; without even the implied warranty of - MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. - See the GNU General Public License for more details: - . - ----------------------------------------------------------------------*/ - -#include "reaxc_valence_angles.h" -#include -#include "pair.h" -#include "reaxc_defs.h" -#include "reaxc_list.h" -#include "reaxc_vector.h" - -#include "error.h" - -static double Dot( double* v1, double* v2, int k ) -{ - double ret = 0.0; - - for (int i=0; i < k; ++i) - ret += v1[i] * v2[i]; - - return ret; -} - -void Calculate_Theta( rvec dvec_ji, double d_ji, rvec dvec_jk, double d_jk, - double *theta, double *cos_theta ) -{ - (*cos_theta) = Dot( dvec_ji, dvec_jk, 3 ) / ( d_ji * d_jk ); - if (*cos_theta > 1.) *cos_theta = 1.0; - if (*cos_theta < -1.) *cos_theta = -1.0; - - (*theta) = acos( *cos_theta ); -} - -void Calculate_dCos_Theta( rvec dvec_ji, double d_ji, rvec dvec_jk, double d_jk, - rvec* dcos_theta_di, - rvec* dcos_theta_dj, - rvec* dcos_theta_dk ) -{ - int t; - double sqr_d_ji = SQR(d_ji); - double sqr_d_jk = SQR(d_jk); - double inv_dists = 1.0 / (d_ji * d_jk); - double inv_dists3 = pow( inv_dists, 3.0 ); - double dot_dvecs = Dot( dvec_ji, dvec_jk, 3 ); - double Cdot_inv3 = dot_dvecs * inv_dists3; - - for (t = 0; t < 3; ++t) { - (*dcos_theta_di)[t] = dvec_jk[t] * inv_dists - - Cdot_inv3 * sqr_d_jk * dvec_ji[t]; - (*dcos_theta_dj)[t] = -(dvec_jk[t] + dvec_ji[t]) * inv_dists + - Cdot_inv3 * ( sqr_d_jk * dvec_ji[t] + sqr_d_ji * dvec_jk[t] ); - (*dcos_theta_dk)[t] = dvec_ji[t] * inv_dists - - Cdot_inv3 * sqr_d_ji * dvec_jk[t]; - } -} - - -void Valence_Angles( reax_system *system, control_params *control, - simulation_data *data, storage *workspace, - reax_list **lists, output_controls * /*out_control*/ ) -{ - int i, j, pi, k, pk, t; - int type_i, type_j, type_k; - int start_j, end_j, start_pk, end_pk; - int cnt, num_thb_intrs; - - double temp, temp_bo_jt, pBOjt7; - double p_val1, p_val2, p_val3, p_val4, p_val5; - double p_val6, p_val7, p_val8, p_val9, p_val10; - double p_pen1, p_pen2, p_pen3, p_pen4; - double p_coa1, p_coa2, p_coa3, p_coa4; - double trm8, expval6, expval7, expval2theta, expval12theta, exp3ij, exp3jk; - double exp_pen2ij, exp_pen2jk, exp_pen3, exp_pen4, trm_pen34, exp_coa2; - double dSBO1, dSBO2, SBO, SBO2, CSBO2, SBOp, prod_SBO, vlpadj; - double CEval1, CEval2, CEval3, CEval4, CEval5, CEval6, CEval7, CEval8; - double CEpen1, CEpen2, CEpen3; - double e_ang, e_coa, e_pen; - double CEcoa1, CEcoa2, CEcoa3, CEcoa4, CEcoa5; - double Cf7ij, Cf7jk, Cf8j, Cf9j; - double f7_ij, f7_jk, f8_Dj, f9_Dj; - double Ctheta_0, theta_0, theta_00, theta, cos_theta, sin_theta; - double BOA_ij, BOA_jk; - rvec force, ext_press; - - // Tallying variables - double eng_tmp, fi_tmp[3], fj_tmp[3], fk_tmp[3]; - double delij[3], delkj[3]; - - three_body_header *thbh; - three_body_parameters *thbp; - three_body_interaction_data *p_ijk, *p_kji; - bond_data *pbond_ij, *pbond_jk, *pbond_jt; - bond_order_data *bo_ij, *bo_jk, *bo_jt; - reax_list *bonds = (*lists) + BONDS; - reax_list *thb_intrs = (*lists) + THREE_BODIES; - - /* global parameters used in these calculations */ - p_val6 = system->reax_param.gp.l[14]; - p_val8 = system->reax_param.gp.l[33]; - p_val9 = system->reax_param.gp.l[16]; - p_val10 = system->reax_param.gp.l[17]; - num_thb_intrs = 0; - - - for (j = 0; j < system->N; ++j) { // Ray: the first one with system->N - type_j = system->my_atoms[j].type; - if (type_j < 0) continue; - start_j = Start_Index(j, bonds); - end_j = End_Index(j, bonds); - - p_val3 = system->reax_param.sbp[ type_j ].p_val3; - p_val5 = system->reax_param.sbp[ type_j ].p_val5; - - SBOp = 0, prod_SBO = 1; - for (t = start_j; t < end_j; ++t) { - bo_jt = &(bonds->select.bond_list[t].bo_data); - SBOp += (bo_jt->BO_pi + bo_jt->BO_pi2); - temp = SQR( bo_jt->BO ); - temp *= temp; - temp *= temp; - prod_SBO *= exp( -temp ); - } - - if (workspace->vlpex[j] >= 0) { - vlpadj = 0; - dSBO2 = prod_SBO - 1; - } else { - vlpadj = workspace->nlp[j]; - dSBO2 = (prod_SBO - 1) * (1 - p_val8 * workspace->dDelta_lp[j]); - } - - SBO = SBOp + (1 - prod_SBO) * (-workspace->Delta_boc[j] - p_val8 * vlpadj); - dSBO1 = -8 * prod_SBO * ( workspace->Delta_boc[j] + p_val8 * vlpadj ); - - if (SBO <= 0) - SBO2 = 0, CSBO2 = 0; - else if (SBO > 0 && SBO <= 1) { - SBO2 = pow( SBO, p_val9 ); - CSBO2 = p_val9 * pow( SBO, p_val9 - 1 ); - } - else if (SBO > 1 && SBO < 2) { - SBO2 = 2 - pow( 2-SBO, p_val9 ); - CSBO2 = p_val9 * pow( 2 - SBO, p_val9 - 1 ); - } - else - SBO2 = 2, CSBO2 = 0; - - expval6 = exp( p_val6 * workspace->Delta_boc[j] ); - - for (pi = start_j; pi < end_j; ++pi) { - Set_Start_Index( pi, num_thb_intrs, thb_intrs ); - pbond_ij = &(bonds->select.bond_list[pi]); - bo_ij = &(pbond_ij->bo_data); - BOA_ij = bo_ij->BO - control->thb_cut; - - - if ( BOA_ij/*bo_ij->BO*/ > 0.0 && - ( j < system->n || pbond_ij->nbr < system->n )) { - i = pbond_ij->nbr; - type_i = system->my_atoms[i].type; - - for (pk = start_j; pk < pi; ++pk) { - start_pk = Start_Index( pk, thb_intrs ); - end_pk = End_Index( pk, thb_intrs ); - - for (t = start_pk; t < end_pk; ++t) - if (thb_intrs->select.three_body_list[t].thb == i) { - p_ijk = &(thb_intrs->select.three_body_list[num_thb_intrs] ); - p_kji = &(thb_intrs->select.three_body_list[t]); - - p_ijk->thb = bonds->select.bond_list[pk].nbr; - p_ijk->pthb = pk; - p_ijk->theta = p_kji->theta; - rvec_Copy( p_ijk->dcos_di, p_kji->dcos_dk ); - rvec_Copy( p_ijk->dcos_dj, p_kji->dcos_dj ); - rvec_Copy( p_ijk->dcos_dk, p_kji->dcos_di ); - - ++num_thb_intrs; - break; - } - } - - for (pk = pi+1; pk < end_j; ++pk) { - pbond_jk = &(bonds->select.bond_list[pk]); - bo_jk = &(pbond_jk->bo_data); - BOA_jk = bo_jk->BO - control->thb_cut; - k = pbond_jk->nbr; - type_k = system->my_atoms[k].type; - p_ijk = &( thb_intrs->select.three_body_list[num_thb_intrs] ); - - Calculate_Theta( pbond_ij->dvec, pbond_ij->d, - pbond_jk->dvec, pbond_jk->d, - &theta, &cos_theta ); - - Calculate_dCos_Theta( pbond_ij->dvec, pbond_ij->d, - pbond_jk->dvec, pbond_jk->d, - &(p_ijk->dcos_di), &(p_ijk->dcos_dj), - &(p_ijk->dcos_dk) ); - p_ijk->thb = k; - p_ijk->pthb = pk; - p_ijk->theta = theta; - - sin_theta = sin( theta ); - if (sin_theta < 1.0e-5) - sin_theta = 1.0e-5; - - ++num_thb_intrs; - - - if ((j < system->n) && (BOA_jk > 0.0) && - (bo_ij->BO > control->thb_cut) && - (bo_jk->BO > control->thb_cut) && - (bo_ij->BO * bo_jk->BO > control->thb_cutsq)) { - thbh = &( system->reax_param.thbp[ type_i ][ type_j ][ type_k ] ); - - for (cnt = 0; cnt < thbh->cnt; ++cnt) { - if (fabs(thbh->prm[cnt].p_val1) > 0.001) { - thbp = &( thbh->prm[cnt] ); - - /* ANGLE ENERGY */ - p_val1 = thbp->p_val1; - p_val2 = thbp->p_val2; - p_val4 = thbp->p_val4; - p_val7 = thbp->p_val7; - theta_00 = thbp->theta_00; - - exp3ij = exp( -p_val3 * pow( BOA_ij, p_val4 ) ); - f7_ij = 1.0 - exp3ij; - Cf7ij = p_val3 * p_val4 * pow( BOA_ij, p_val4 - 1.0 ) * exp3ij; - - exp3jk = exp( -p_val3 * pow( BOA_jk, p_val4 ) ); - f7_jk = 1.0 - exp3jk; - Cf7jk = p_val3 * p_val4 * pow( BOA_jk, p_val4 - 1.0 ) * exp3jk; - - expval7 = exp( -p_val7 * workspace->Delta_boc[j] ); - trm8 = 1.0 + expval6 + expval7; - f8_Dj = p_val5 - ( (p_val5 - 1.0) * (2.0 + expval6) / trm8 ); - Cf8j = ( (1.0 - p_val5) / SQR(trm8) ) * - ( p_val6 * expval6 * trm8 - - (2.0 + expval6) * ( p_val6*expval6 - p_val7*expval7 ) ); - - theta_0 = 180.0 - theta_00 * (1.0 - - exp(-p_val10 * (2.0 - SBO2))); - theta_0 = DEG2RAD( theta_0 ); - - expval2theta = exp( -p_val2 * SQR(theta_0 - theta) ); - if (p_val1 >= 0) - expval12theta = p_val1 * (1.0 - expval2theta); - else // To avoid linear Me-H-Me angles (6/6/06) - expval12theta = p_val1 * -expval2theta; - - CEval1 = Cf7ij * f7_jk * f8_Dj * expval12theta; - CEval2 = Cf7jk * f7_ij * f8_Dj * expval12theta; - CEval3 = Cf8j * f7_ij * f7_jk * expval12theta; - CEval4 = -2.0 * p_val1 * p_val2 * f7_ij * f7_jk * f8_Dj * - expval2theta * (theta_0 - theta); - - Ctheta_0 = p_val10 * DEG2RAD(theta_00) * - exp( -p_val10 * (2.0 - SBO2) ); - - CEval5 = -CEval4 * Ctheta_0 * CSBO2; - CEval6 = CEval5 * dSBO1; - CEval7 = CEval5 * dSBO2; - CEval8 = -CEval4 / sin_theta; - - data->my_en.e_ang += e_ang = - f7_ij * f7_jk * f8_Dj * expval12theta; - /* END ANGLE ENERGY*/ - - /* PENALTY ENERGY */ - p_pen1 = thbp->p_pen1; - p_pen2 = system->reax_param.gp.l[19]; - p_pen3 = system->reax_param.gp.l[20]; - p_pen4 = system->reax_param.gp.l[21]; - - exp_pen2ij = exp( -p_pen2 * SQR( BOA_ij - 2.0 ) ); - exp_pen2jk = exp( -p_pen2 * SQR( BOA_jk - 2.0 ) ); - exp_pen3 = exp( -p_pen3 * workspace->Delta[j] ); - exp_pen4 = exp( p_pen4 * workspace->Delta[j] ); - trm_pen34 = 1.0 + exp_pen3 + exp_pen4; - f9_Dj = ( 2.0 + exp_pen3 ) / trm_pen34; - Cf9j = ( -p_pen3 * exp_pen3 * trm_pen34 - - (2.0 + exp_pen3) * ( -p_pen3 * exp_pen3 + - p_pen4 * exp_pen4 ) ) / - SQR( trm_pen34 ); - - data->my_en.e_pen += e_pen = - p_pen1 * f9_Dj * exp_pen2ij * exp_pen2jk; - - CEpen1 = e_pen * Cf9j / f9_Dj; - temp = -2.0 * p_pen2 * e_pen; - CEpen2 = temp * (BOA_ij - 2.0); - CEpen3 = temp * (BOA_jk - 2.0); - /* END PENALTY ENERGY */ - - /* COALITION ENERGY */ - p_coa1 = thbp->p_coa1; - p_coa2 = system->reax_param.gp.l[2]; - p_coa3 = system->reax_param.gp.l[38]; - p_coa4 = system->reax_param.gp.l[30]; - - exp_coa2 = exp( p_coa2 * workspace->Delta_val[j] ); - data->my_en.e_coa += e_coa = - p_coa1 / (1. + exp_coa2) * - exp( -p_coa3 * SQR(workspace->total_bond_order[i]-BOA_ij) ) * - exp( -p_coa3 * SQR(workspace->total_bond_order[k]-BOA_jk) ) * - exp( -p_coa4 * SQR(BOA_ij - 1.5) ) * - exp( -p_coa4 * SQR(BOA_jk - 1.5) ); - - CEcoa1 = -2 * p_coa4 * (BOA_ij - 1.5) * e_coa; - CEcoa2 = -2 * p_coa4 * (BOA_jk - 1.5) * e_coa; - CEcoa3 = -p_coa2 * exp_coa2 * e_coa / (1 + exp_coa2); - CEcoa4 = -2 * p_coa3 * - (workspace->total_bond_order[i]-BOA_ij) * e_coa; - CEcoa5 = -2 * p_coa3 * - (workspace->total_bond_order[k]-BOA_jk) * e_coa; - /* END COALITION ENERGY */ - - /* FORCES */ - bo_ij->Cdbo += (CEval1 + CEpen2 + (CEcoa1 - CEcoa4)); - bo_jk->Cdbo += (CEval2 + CEpen3 + (CEcoa2 - CEcoa5)); - workspace->CdDelta[j] += ((CEval3 + CEval7) + CEpen1 + CEcoa3); - workspace->CdDelta[i] += CEcoa4; - workspace->CdDelta[k] += CEcoa5; - - for (t = start_j; t < end_j; ++t) { - pbond_jt = &( bonds->select.bond_list[t] ); - bo_jt = &(pbond_jt->bo_data); - temp_bo_jt = bo_jt->BO; - temp = CUBE( temp_bo_jt ); - pBOjt7 = temp * temp * temp_bo_jt; - - bo_jt->Cdbo += (CEval6 * pBOjt7); - bo_jt->Cdbopi += CEval5; - bo_jt->Cdbopi2 += CEval5; - } - - if (control->virial == 0) { - rvec_ScaledAdd( workspace->f[i], CEval8, p_ijk->dcos_di ); - rvec_ScaledAdd( workspace->f[j], CEval8, p_ijk->dcos_dj ); - rvec_ScaledAdd( workspace->f[k], CEval8, p_ijk->dcos_dk ); - } else { - rvec_Scale( force, CEval8, p_ijk->dcos_di ); - rvec_Add( workspace->f[i], force ); - rvec_iMultiply( ext_press, pbond_ij->rel_box, force ); - rvec_Add( data->my_ext_press, ext_press ); - - rvec_ScaledAdd( workspace->f[j], CEval8, p_ijk->dcos_dj ); - - rvec_Scale( force, CEval8, p_ijk->dcos_dk ); - rvec_Add( workspace->f[k], force ); - rvec_iMultiply( ext_press, pbond_jk->rel_box, force ); - rvec_Add( data->my_ext_press, ext_press ); - } - - /* tally into per-atom virials */ - if (system->pair_ptr->vflag_atom || system->pair_ptr->evflag) { - - /* Acquire vectors */ - rvec_ScaledSum( delij, 1., system->my_atoms[i].x, - -1., system->my_atoms[j].x ); - rvec_ScaledSum( delkj, 1., system->my_atoms[k].x, - -1., system->my_atoms[j].x ); - - rvec_Scale( fi_tmp, -CEval8, p_ijk->dcos_di ); - rvec_Scale( fj_tmp, -CEval8, p_ijk->dcos_dj ); - rvec_Scale( fk_tmp, -CEval8, p_ijk->dcos_dk ); - - eng_tmp = e_ang + e_pen + e_coa; - - if (system->pair_ptr->evflag) - system->pair_ptr->ev_tally(j,j,system->N,1,eng_tmp,0.0,0.0,0.0,0.0,0.0); - if (system->pair_ptr->vflag_atom) - system->pair_ptr->v_tally3(i,j,k,fi_tmp,fk_tmp,delij,delkj); - } - } - } - } - } - } - - Set_End_Index(pi, num_thb_intrs, thb_intrs ); - } - } - - if (num_thb_intrs >= thb_intrs->num_intrs * DANGER_ZONE) { - workspace->realloc.num_3body = num_thb_intrs; - if (num_thb_intrs > thb_intrs->num_intrs) { - char errmsg[128]; - snprintf(errmsg, 128, "step%d-ran out of space on angle_list: top=%d, max=%d", - data->step, num_thb_intrs, thb_intrs->num_intrs); - control->error_ptr->one(FLERR, errmsg); - } - } - -} diff --git a/src/REAXFF/reaxc_valence_angles.h b/src/REAXFF/reaxc_valence_angles.h deleted file mode 100644 index a5dc12c16b..0000000000 --- a/src/REAXFF/reaxc_valence_angles.h +++ /dev/null @@ -1,40 +0,0 @@ -// clang-format off -/*---------------------------------------------------------------------- - PuReMD - Purdue ReaxFF Molecular Dynamics Program - - Copyright (2010) Purdue University - Hasan Metin Aktulga, hmaktulga@lbl.gov - Joseph Fogarty, jcfogart@mail.usf.edu - Sagar Pandit, pandit@usf.edu - Ananth Y Grama, ayg@cs.purdue.edu - - Please cite the related publication: - H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama, - "Parallel Reactive Molecular Dynamics: Numerical Methods and - Algorithmic Techniques", Parallel Computing, in press. - - This program is free software; you can redistribute it and/or - modify it under the terms of the GNU General Public License as - published by the Free Software Foundation; either version 2 of - the License, or (at your option) any later version. - - This program is distributed in the hope that it will be useful, - but WITHOUT ANY WARRANTY; without even the implied warranty of - MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. - See the GNU General Public License for more details: - . - ----------------------------------------------------------------------*/ - -#ifndef __VALENCE_ANGLES_H_ -#define __VALENCE_ANGLES_H_ - -#include "reaxc_types.h" - -void Valence_Angles( reax_system*, control_params*, simulation_data*, - storage*, reax_list**, output_controls* ); - -void Calculate_Theta( rvec, double, rvec, double, double*, double* ); - -void Calculate_dCos_Theta( rvec, double, rvec, double, rvec*, rvec*, rvec* ); - -#endif diff --git a/src/REAXFF/reaxc_vector.cpp b/src/REAXFF/reaxc_vector.cpp deleted file mode 100644 index 5497d41c9b..0000000000 --- a/src/REAXFF/reaxc_vector.cpp +++ /dev/null @@ -1,160 +0,0 @@ -// clang-format off -/*---------------------------------------------------------------------- - PuReMD - Purdue ReaxFF Molecular Dynamics Program - - Copyright (2010) Purdue University - Hasan Metin Aktulga, hmaktulga@lbl.gov - Joseph Fogarty, jcfogart@mail.usf.edu - Sagar Pandit, pandit@usf.edu - Ananth Y Grama, ayg@cs.purdue.edu - - Please cite the related publication: - H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama, - "Parallel Reactive Molecular Dynamics: Numerical Methods and - Algorithmic Techniques", Parallel Computing, in press. - - This program is free software; you can redistribute it and/or - modify it under the terms of the GNU General Public License as - published by the Free Software Foundation; either version 2 of - the License, or (at your option) any later version. - - This program is distributed in the hope that it will be useful, - but WITHOUT ANY WARRANTY; without even the implied warranty of - MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. - See the GNU General Public License for more details: - . - ----------------------------------------------------------------------*/ - -#include "reaxc_vector.h" -#include -#include "reaxc_defs.h" - -void rvec_Copy( rvec dest, rvec src ) -{ - dest[0] = src[0], dest[1] = src[1], dest[2] = src[2]; -} - - -void rvec_Scale( rvec ret, double c, rvec v ) -{ - ret[0] = c * v[0], ret[1] = c * v[1], ret[2] = c * v[2]; -} - - -void rvec_Add( rvec ret, rvec v ) -{ - ret[0] += v[0], ret[1] += v[1], ret[2] += v[2]; -} - - -void rvec_ScaledAdd( rvec ret, double c, rvec v ) -{ - ret[0] += c * v[0], ret[1] += c * v[1], ret[2] += c * v[2]; -} - - -void rvec_ScaledSum( rvec ret, double c1, rvec v1 ,double c2, rvec v2 ) -{ - ret[0] = c1 * v1[0] + c2 * v2[0]; - ret[1] = c1 * v1[1] + c2 * v2[1]; - ret[2] = c1 * v1[2] + c2 * v2[2]; -} - - -double rvec_Dot( rvec v1, rvec v2 ) -{ - return v1[0]*v2[0] + v1[1]*v2[1] + v1[2]*v2[2]; -} - - -void rvec_iMultiply( rvec r, ivec v1, rvec v2 ) -{ - r[0] = v1[0] * v2[0]; - r[1] = v1[1] * v2[1]; - r[2] = v1[2] * v2[2]; -} - - -void rvec_Cross( rvec ret, rvec v1, rvec v2 ) -{ - ret[0] = v1[1] * v2[2] - v1[2] * v2[1]; - ret[1] = v1[2] * v2[0] - v1[0] * v2[2]; - ret[2] = v1[0] * v2[1] - v1[1] * v2[0]; -} - - -double rvec_Norm_Sqr( rvec v ) -{ - return SQR(v[0]) + SQR(v[1]) + SQR(v[2]); -} - - -double rvec_Norm( rvec v ) -{ - return sqrt( SQR(v[0]) + SQR(v[1]) + SQR(v[2]) ); -} - - -void rvec_MakeZero( rvec v ) -{ - v[0] = v[1] = v[2] = 0.000000000000000e+00; -} - - -void rtensor_MatVec( rvec ret, rtensor m, rvec v ) -{ - int i; - rvec temp; - - if (ret == v) - { - for (i = 0; i < 3; ++i) - temp[i] = m[i][0] * v[0] + m[i][1] * v[1] + m[i][2] * v[2]; - - for (i = 0; i < 3; ++i) - ret[i] = temp[i]; - } - else - { - for (i = 0; i < 3; ++i) - ret[i] = m[i][0] * v[0] + m[i][1] * v[1] + m[i][2] * v[2]; - } -} - - -void rtensor_MakeZero( rtensor t ) -{ - t[0][0] = t[0][1] = t[0][2] = 0; - t[1][0] = t[1][1] = t[1][2] = 0; - t[2][0] = t[2][1] = t[2][2] = 0; -} - - -void ivec_MakeZero( ivec v ) -{ - v[0] = v[1] = v[2] = 0; -} - - -void ivec_Copy( ivec dest, ivec src ) -{ - dest[0] = src[0], dest[1] = src[1], dest[2] = src[2]; -} - - -void ivec_Scale( ivec dest, double C, ivec src ) -{ - dest[0] = (int)(C * src[0]); - dest[1] = (int)(C * src[1]); - dest[2] = (int)(C * src[2]); -} - - -void ivec_Sum( ivec dest, ivec v1, ivec v2 ) -{ - dest[0] = v1[0] + v2[0]; - dest[1] = v1[1] + v2[1]; - dest[2] = v1[2] + v2[2]; -} - - diff --git a/src/REAXFF/reaxc_vector.h b/src/REAXFF/reaxc_vector.h deleted file mode 100644 index f2068d4d4f..0000000000 --- a/src/REAXFF/reaxc_vector.h +++ /dev/null @@ -1,54 +0,0 @@ -// clang-format off -/*---------------------------------------------------------------------- - PuReMD - Purdue ReaxFF Molecular Dynamics Program - - Copyright (2010) Purdue University - Hasan Metin Aktulga, hmaktulga@lbl.gov - Joseph Fogarty, jcfogart@mail.usf.edu - Sagar Pandit, pandit@usf.edu - Ananth Y Grama, ayg@cs.purdue.edu - - Please cite the related publication: - H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama, - "Parallel Reactive Molecular Dynamics: Numerical Methods and - Algorithmic Techniques", Parallel Computing, in press. - - This program is free software; you can redistribute it and/or - modify it under the terms of the GNU General Public License as - published by the Free Software Foundation; either version 2 of - the License, or (at your option) any later version. - - This program is distributed in the hope that it will be useful, - but WITHOUT ANY WARRANTY; without even the implied warranty of - MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. - See the GNU General Public License for more details: - . - ----------------------------------------------------------------------*/ - -#ifndef __VECTOR_H_ -#define __VECTOR_H_ - -#include "reaxc_types.h" - -void rvec_Copy( rvec, rvec ); -void rvec_Scale( rvec, double, rvec ); -void rvec_Add( rvec, rvec ); -void rvec_ScaledAdd( rvec, double, rvec ); -void rvec_ScaledSum( rvec, double, rvec, double, rvec ); -double rvec_Dot( rvec, rvec ); -void rvec_iMultiply( rvec, ivec, rvec ); -void rvec_Cross( rvec, rvec, rvec ); -double rvec_Norm_Sqr( rvec ); -double rvec_Norm( rvec ); -void rvec_MakeZero( rvec ); -void rvec_Random( rvec ); - -void rtensor_MakeZero( rtensor ); -void rtensor_MatVec( rvec, rtensor, rvec ); - -void ivec_MakeZero( ivec ); -void ivec_Copy( ivec, ivec ); -void ivec_Scale( ivec, double, ivec ); -void ivec_Sum( ivec, ivec, ivec ); - -#endif diff --git a/src/REAXFF/reaxff_allocate.cpp b/src/REAXFF/reaxff_allocate.cpp new file mode 100644 index 0000000000..cbb53420ba --- /dev/null +++ b/src/REAXFF/reaxff_allocate.cpp @@ -0,0 +1,322 @@ +// clang-format off +/*---------------------------------------------------------------------- + PuReMD - Purdue ReaxFF Molecular Dynamics Program + + Copyright (2010) Purdue University + Hasan Metin Aktulga, hmaktulga@lbl.gov + Joseph Fogarty, jcfogart@mail.usf.edu + Sagar Pandit, pandit@usf.edu + Ananth Y Grama, ayg@cs.purdue.edu + + Please cite the related publication: + H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama, + "Parallel Reactive Molecular Dynamics: Numerical Methods and + Algorithmic Techniques", Parallel Computing, in press. + + This program is free software; you can redistribute it and/or + modify it under the terms of the GNU General Public License as + published by the Free Software Foundation; either version 2 of + the License, or (at your option) any later version. + + This program is distributed in the hope that it will be useful, + but WITHOUT ANY WARRANTY; without even the implied warranty of + MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. + See the GNU General Public License for more details: + . + ----------------------------------------------------------------------*/ + +#include "reaxff_api.h" + +#include "error.h" +#include "memory.h" +#include "pair.h" + +namespace ReaxFF { + + /* allocate space for my_atoms + important: we cannot know the exact number of atoms that will fall into a + process's box throughout the whole simulation. therefore + we need to make upper bound estimates for various data structures */ + void PreAllocate_Space(reax_system *system, storage * workspace) + { + const int mincap = system->mincap; + const double safezone = system->safezone; + + // determine the local and total capacity + + system->local_cap = MAX((int)(system->n * safezone), mincap); + system->total_cap = MAX((int)(system->N * safezone), mincap); + + system->my_atoms = (reax_atom*) scalloc(system->error_ptr, + system->total_cap, sizeof(reax_atom), "my_atoms"); + + // Nullify some arrays only used in omp styles + // Should be safe to do here since called in pair->setup(); + + workspace->CdDeltaReduction = nullptr; + workspace->forceReduction = nullptr; + workspace->valence_angle_atom_myoffset = nullptr; + } + + /************* system *************/ + + void DeAllocate_System(reax_system *system) + { + auto error = system->error_ptr; + auto memory = system->mem_ptr; + + // deallocate the atom list + sfree(error, system->my_atoms, "system->my_atoms"); + + // deallocate the ffield parameters storage + memory->destroy(system->reax_param.gp.l); + memory->destroy(system->reax_param.sbp); + memory->destroy(system->reax_param.tbp); + memory->destroy(system->reax_param.thbp); + memory->destroy(system->reax_param.hbp); + memory->destroy(system->reax_param.fbp); + } + + /************* workspace *************/ + void DeAllocate_Workspace(control_params *control, storage *workspace) + { + if (!workspace->allocated) + return; + + workspace->allocated = 0; + auto error = control->error_ptr; + + /* bond order storage */ + sfree(error, workspace->total_bond_order, "total_bo"); + sfree(error, workspace->Deltap, "Deltap"); + sfree(error, workspace->Deltap_boc, "Deltap_boc"); + sfree(error, workspace->dDeltap_self, "dDeltap_self"); + sfree(error, workspace->Delta, "Delta"); + sfree(error, workspace->Delta_lp, "Delta_lp"); + sfree(error, workspace->Delta_lp_temp, "Delta_lp_temp"); + sfree(error, workspace->dDelta_lp, "dDelta_lp"); + sfree(error, workspace->dDelta_lp_temp, "dDelta_lp_temp"); + sfree(error, workspace->Delta_e, "Delta_e"); + sfree(error, workspace->Delta_boc, "Delta_boc"); + sfree(error, workspace->Delta_val, "Delta_val"); + sfree(error, workspace->nlp, "nlp"); + sfree(error, workspace->nlp_temp, "nlp_temp"); + sfree(error, workspace->Clp, "Clp"); + sfree(error, workspace->vlpex, "vlpex"); + sfree(error, workspace->bond_mark, "bond_mark"); + + /* force related storage */ + sfree(error, workspace->f, "f"); + sfree(error, workspace->CdDelta, "CdDelta"); + + /* reductions */ + + if (workspace->CdDeltaReduction) + sfree(error, workspace->CdDeltaReduction, "cddelta_reduce"); + if (workspace->forceReduction) + sfree(error, workspace->forceReduction, "f_reduce"); + if (workspace->valence_angle_atom_myoffset) + sfree(error, workspace->valence_angle_atom_myoffset, "valence_angle_atom_myoffset"); + } + + void Allocate_Workspace(control_params *control, storage *workspace, int total_cap) + { + int total_real, total_rvec; + auto error = control->error_ptr; + + workspace->allocated = 1; + total_real = total_cap * sizeof(double); + total_rvec = total_cap * sizeof(rvec); + + /* bond order related storage */ + workspace->total_bond_order = (double*) smalloc(error, total_real, "total_bo"); + workspace->Deltap = (double*) smalloc(error, total_real, "Deltap"); + workspace->Deltap_boc = (double*) smalloc(error, total_real, "Deltap_boc"); + workspace->dDeltap_self = (rvec*) smalloc(error, total_rvec, "dDeltap_self"); + workspace->Delta = (double*) smalloc(error, total_real, "Delta"); + workspace->Delta_lp = (double*) smalloc(error, total_real, "Delta_lp"); + workspace->Delta_lp_temp = (double*) smalloc(error, total_real, "Delta_lp_temp"); + workspace->dDelta_lp = (double*) smalloc(error, total_real, "dDelta_lp"); + workspace->dDelta_lp_temp = (double*) smalloc(error, total_real, "dDelta_lp_temp"); + workspace->Delta_e = (double*) smalloc(error, total_real, "Delta_e"); + workspace->Delta_boc = (double*) smalloc(error, total_real, "Delta_boc"); + workspace->Delta_val = (double*) smalloc(error, total_real, "Delta_val"); + workspace->nlp = (double*) smalloc(error, total_real, "nlp"); + workspace->nlp_temp = (double*) smalloc(error, total_real, "nlp_temp"); + workspace->Clp = (double*) smalloc(error, total_real, "Clp"); + workspace->vlpex = (double*) smalloc(error, total_real, "vlpex"); + workspace->bond_mark = (int*) scalloc(error, total_cap, sizeof(int), "bond_mark"); + + /* force related storage */ + workspace->f = (rvec*) scalloc(error, total_cap, sizeof(rvec), "f"); + workspace->CdDelta = (double*) scalloc(error, total_cap, sizeof(double), "CdDelta"); + + // storage for reductions with multiple threads + + workspace->CdDeltaReduction = (double *) scalloc(error, + sizeof(double), (rc_bigint)total_cap*control->nthreads, "cddelta_reduce"); + workspace->forceReduction = (rvec *) scalloc(error, + sizeof(rvec), (rc_bigint)total_cap*control->nthreads, "forceReduction"); + workspace->valence_angle_atom_myoffset = (int *) scalloc(error, + sizeof(int), total_cap, "valence_angle_atom_myoffset"); + } + + + static void Reallocate_Neighbor_List(reax_list *far_nbrs, int n, int num_intrs) + { + Delete_List(far_nbrs); + Make_List(n, num_intrs, TYP_FAR_NEIGHBOR, far_nbrs); + } + + static int Reallocate_HBonds_List(reax_system *system, reax_list *hbonds) + { + int i, total_hbonds; + + int mincap = system->mincap; + double saferzone = system->saferzone; + + total_hbonds = 0; + for (i = 0; i < system->n; ++i) + if ((system->my_atoms[i].Hindex) >= 0) { + total_hbonds += system->my_atoms[i].num_hbonds; + } + total_hbonds = (int)(MAX(total_hbonds*saferzone, mincap*system->minhbonds)); + + Delete_List(hbonds); + Make_List(system->Hcap, total_hbonds, TYP_HBOND, hbonds); + + return total_hbonds; + } + + static void Reallocate_Bonds_List(control_params *control, reax_system *system, + reax_list *bonds, int *total_bonds, int *est_3body) + { + int i; + + int mincap = system->mincap; + double safezone = system->safezone; + + *total_bonds = 0; + *est_3body = 0; + for (i = 0; i < system->N; ++i) { + *est_3body += SQR(system->my_atoms[i].num_bonds); + *total_bonds += system->my_atoms[i].num_bonds; + } + *total_bonds = (int)(MAX(*total_bonds * safezone, mincap*MIN_BONDS)); + + if (system->omp_active) + for (i = 0; i < bonds->num_intrs; ++i) + sfree(system->error_ptr, bonds->select.bond_list[i].bo_data.CdboReduction, "CdboReduction"); + + Delete_List(bonds); + Make_List(system->total_cap, *total_bonds, TYP_BOND, bonds); + + if (system->omp_active) + for (i = 0; i < bonds->num_intrs; ++i) + bonds->select.bond_list[i].bo_data.CdboReduction = + (double*) smalloc(system->error_ptr, sizeof(double)*control->nthreads, "CdboReduction"); + } + + void ReAllocate(reax_system *system, control_params *control, + simulation_data *data, storage *workspace, reax_list **lists) + { + int num_bonds, est_3body, Hflag; + int newsize; + reax_list *far_nbrs; + + int mincap = system->mincap; + double safezone = system->safezone; + double saferzone = system->saferzone; + + auto error = system->error_ptr; + reallocate_data *wsr = &(workspace->realloc); + + if (system->n >= DANGER_ZONE * system->local_cap || + (0 && system->n <= LOOSE_ZONE * system->local_cap)) { + system->local_cap = MAX((int)(system->n * safezone), mincap); + } + + int Nflag = 0; + if (system->N >= DANGER_ZONE * system->total_cap || + (0 && system->N <= LOOSE_ZONE * system->total_cap)) { + Nflag = 1; + system->total_cap = MAX((int)(system->N * safezone), mincap); + } + + if (Nflag) { + /* system */ + system->my_atoms = (reax_atom *)::realloc(system->my_atoms, + system->total_cap*sizeof(reax_atom)); + /* workspace */ + DeAllocate_Workspace(control, workspace); + Allocate_Workspace(control, workspace, system->total_cap); + } + + /* far neighbors */ + + far_nbrs = *lists + FAR_NBRS; + + if (Nflag || wsr->num_far >= far_nbrs->num_intrs * DANGER_ZONE) { + if (wsr->num_far > far_nbrs->num_intrs) + error->one(FLERR,fmt::format("step{}: ran out of space on far_nbrs: top={}, max={}", + data->step, wsr->num_far, far_nbrs->num_intrs)); + + newsize = static_cast + (MAX(wsr->num_far*safezone, mincap*REAX_MIN_NBRS)); + + Reallocate_Neighbor_List(far_nbrs, system->total_cap, newsize); + wsr->num_far = 0; + } + + /* hydrogen bonds list */ + if (control->hbond_cut > 0) { + Hflag = 0; + if (system->numH >= DANGER_ZONE * system->Hcap || + (0 && system->numH <= LOOSE_ZONE * system->Hcap)) { + Hflag = 1; + system->Hcap = int(MAX(system->numH * saferzone, mincap)); + } + + if (Hflag || wsr->hbonds) { + Reallocate_HBonds_List(system, (*lists)+HBONDS); + wsr->hbonds = 0; + } + } + + /* bonds list */ + num_bonds = est_3body = -1; + if (Nflag || wsr->bonds) { + Reallocate_Bonds_List(control, system, (*lists)+BONDS, &num_bonds, &est_3body); + wsr->bonds = 0; + wsr->num_3body = MAX(wsr->num_3body, est_3body) * 2; + + + if (system->omp_active) { + int nthreads = control->nthreads; + reax_list *bonds = (*lists)+BONDS; + + for (int i = 0; i < bonds->num_intrs; ++i) { + sfree(error, bonds->select.bond_list[i].bo_data.CdboReduction, + "CdboReduction"); + + bonds->select.bond_list[i].bo_data.CdboReduction = + (double*) smalloc(error, sizeof(double)*nthreads, "CdboReduction"); + } + } + } + + /* 3-body list */ + if (wsr->num_3body > 0) { + Delete_List((*lists)+THREE_BODIES); + + if (num_bonds == -1) + num_bonds = ((*lists)+BONDS)->num_intrs; + + wsr->num_3body = (int)(MAX(wsr->num_3body*safezone, MIN_3BODIES)); + + Make_List(num_bonds, wsr->num_3body, TYP_THREE_BODY, + (*lists)+THREE_BODIES); + wsr->num_3body = -1; + } + } +} diff --git a/src/REAXFF/reaxff_api.h b/src/REAXFF/reaxff_api.h new file mode 100644 index 0000000000..ae3b013541 --- /dev/null +++ b/src/REAXFF/reaxff_api.h @@ -0,0 +1,226 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/ Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing author: Hasan Metin Aktulga, Purdue University + (now at Lawrence Berkeley National Laboratory, hmaktulga@lbl.gov) + + Heavily modified and adapted for LAMMPS by the LAMMPS developers. +------------------------------------------------------------------------- */ + +#ifndef LMP_REAXFF_API_H +#define LMP_REAXFF_API_H + +#include "reaxff_types.h" + +#include + +namespace ReaxFF +{ + // per instance data + struct API { + control_params *control; + reax_system *system; + simulation_data *data; + storage *workspace; + reax_list *lists; + }; + + // exported Functions + + // allocate + + extern void Allocate_Workspace(control_params *, storage *, int); + extern void DeAllocate_System(reax_system *); + extern void DeAllocate_Workspace(control_params *, storage *); + extern void PreAllocate_Space(reax_system *, storage *); + extern void ReAllocate(reax_system *, control_params *, simulation_data *, + storage *, reax_list **); + + // bond orders + + extern void BO(reax_system *, storage *, reax_list **); + extern int BOp(storage *, reax_list *, double, int, int, far_neighbor_data *, + single_body_parameters *, single_body_parameters *, + two_body_parameters *); + extern void Add_dBond_to_Forces(reax_system*, int, int, storage*, reax_list**); + + // bonds + + extern void Bonds(reax_system *, simulation_data *, storage *, reax_list **); + + // control + + extern void Read_Control_File(const char *, control_params *); + + // ffield + + extern void Read_Force_Field(const char *, reax_interaction *, + control_params *, MPI_Comm); + + // forces + + extern void Compute_Forces(reax_system *, control_params *, + simulation_data *, storage *, reax_list **); + extern void Estimate_Storages(reax_system *, control_params *, reax_list **, + int *, int *, int *, int *); + + // hydrogen bonds + + extern void Hydrogen_Bonds(reax_system *, simulation_data *, storage *, reax_list **); + + // init md + + extern void Init_System(reax_system *, control_params *); + extern void Init_Simulation_Data(simulation_data *); + extern void Init_Workspace(reax_system *, control_params *, storage *); + extern void Initialize(reax_system *, control_params *, simulation_data *, + storage *, reax_list **, MPI_Comm); + + // lists + + extern void Make_List(int, int, int, reax_list *); + extern void Delete_List(reax_list*); + + inline int Start_Index(int i, reax_list *l) { return l->index[i]; } + inline int End_Index(int i, reax_list *l) { return l->end_index[i]; } + inline void Set_Start_Index(int i, int val, reax_list *l) { + l->index[i] = val; + } + inline void Set_End_Index(int i, int val, reax_list *l) { + l->end_index[i] = val; + } + inline int Num_Entries(int i, reax_list *l) { + return l->end_index[i] - l->index[i]; + } + + // lookup + + extern void Init_Lookup_Tables(reax_system *, control_params *, + storage *, MPI_Comm); + extern void Deallocate_Lookup_Tables(reax_system *); + extern void Natural_Cubic_Spline(LAMMPS_NS::Error*, const double *, + const double *, cubic_spline_coef *, + unsigned int); + extern void Complete_Cubic_Spline(LAMMPS_NS::Error*, const double *, + const double *, double v0, double vlast, + cubic_spline_coef *coef, unsigned int n); + + // multi body + + extern void Atom_Energy(reax_system *, control_params *, simulation_data *, + storage *, reax_list **); + + // nonbonded + + extern void Compute_Polarization_Energy(reax_system *, simulation_data *); + extern void vdW_Coulomb_Energy(reax_system *, control_params *, + simulation_data *, storage *, reax_list **); + extern void Tabulated_vdW_Coulomb_Energy(reax_system *, control_params *, + simulation_data *, storage *, + reax_list **); + extern void LR_vdW_Coulomb(reax_system *, storage *, control_params *, + int, int, double, LR_data *); + + // reset tools + + extern void Reset(reax_system *, control_params *, simulation_data *, + storage *, reax_list **); + extern void Reset_Simulation_Data(simulation_data *); + extern void Reset_Workspace(reax_system *, storage *); + + // toolbox + + extern void *scalloc(LAMMPS_NS::Error *, rc_bigint, rc_bigint, const char *); + extern void *smalloc(LAMMPS_NS::Error *, rc_bigint, const char *); + extern void sfree(LAMMPS_NS::Error *, void *, const char *); + + // torsion angles + + extern double Calculate_Omega(rvec, double, rvec, double, rvec, double, + rvec, double, three_body_interaction_data *, + three_body_interaction_data *, rvec, rvec, + rvec, rvec); + extern void Torsion_Angles(reax_system *, control_params *, + simulation_data *, storage *, reax_list **); + + // valence angles + + extern void Calculate_Theta(rvec, double, rvec, double, double *, double *); + extern void Calculate_dCos_Theta(rvec, double, rvec, double, + rvec *, rvec *, rvec *); + extern void Valence_Angles(reax_system *, control_params *, + simulation_data *, storage *, reax_list **); + + // vector + + inline void rvec_Add(rvec ret, rvec v) { + ret[0] += v[0]; ret[1] += v[1]; ret[2] += v[2]; + } + + inline void rvec_Copy(rvec dest, rvec src) { + dest[0] = src[0]; dest[1] = src[1]; dest[2] = src[2]; + } + + inline void rvec_Cross(rvec ret, rvec v1, rvec v2) + { + ret[0] = v1[1] * v2[2] - v1[2] * v2[1]; + ret[1] = v1[2] * v2[0] - v1[0] * v2[2]; + ret[2] = v1[0] * v2[1] - v1[1] * v2[0]; + } + + inline double rvec_Dot(rvec v1, rvec v2) { + return v1[0]*v2[0] + v1[1]*v2[1] + v1[2]*v2[2]; + } + + inline double rvec_Norm(rvec v) { + return sqrt(SQR(v[0]) + SQR(v[1]) + SQR(v[2])); + } + + inline void rvec_Scale(rvec ret, double c, rvec v) { + ret[0] = c * v[0]; ret[1] = c * v[1]; ret[2] = c * v[2]; + } + + inline void rvec_ScaledAdd(rvec ret, double c, rvec v) { + ret[0] += c * v[0], ret[1] += c * v[1], ret[2] += c * v[2]; + } + + inline void rvec_ScaledSum(rvec ret, double c1, rvec v1 ,double c2, rvec v2) + { + ret[0] = c1 * v1[0] + c2 * v2[0]; + ret[1] = c1 * v1[1] + c2 * v2[1]; + ret[2] = c1 * v1[2] + c2 * v2[2]; + } + + inline void ivec_MakeZero(ivec v) { v[0] = v[1] = v[2] = 0; } + + inline void ivec_Copy(ivec dest, ivec src) { + dest[0] = src[0], dest[1] = src[1], dest[2] = src[2]; + } + + inline void ivec_Scale(ivec dest, double C, ivec src) + { + dest[0] = (int)(C * src[0]); + dest[1] = (int)(C * src[1]); + dest[2] = (int)(C * src[2]); + } + + inline void ivec_Sum(ivec dest, ivec v1, ivec v2) + { + dest[0] = v1[0] + v2[0]; + dest[1] = v1[1] + v2[1]; + dest[2] = v1[2] + v2[2]; + } +} + +#endif diff --git a/src/REAXFF/reaxff_bond_orders.cpp b/src/REAXFF/reaxff_bond_orders.cpp new file mode 100644 index 0000000000..d827e3753d --- /dev/null +++ b/src/REAXFF/reaxff_bond_orders.cpp @@ -0,0 +1,469 @@ +// clang-format off +/*---------------------------------------------------------------------- + PuReMD - Purdue ReaxFF Molecular Dynamics Program + + Copyright (2010) Purdue University + + Contributing authors: + H. M. Aktulga, J. Fogarty, S. Pandit, A. Grama + Corresponding author: + Hasan Metin Aktulga, Michigan State University, hma@cse.msu.edu + + Please cite the related publication: + H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama, + "Parallel Reactive Molecular Dynamics: Numerical Methods and + Algorithmic Techniques", Parallel Computing, 38 (4-5), 245-259 + + This program is free software; you can redistribute it and/or + modify it under the terms of the GNU General Public License as + published by the Free Software Foundation; either version 2 of + the License, or (at your option) any later version. + + This program is distributed in the hope that it will be useful, + but WITHOUT ANY WARRANTY; without even the implied warranty of + MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. + See the GNU General Public License for more details: + . + ----------------------------------------------------------------------*/ + +#include "reaxff_api.h" + +#include "pair.h" + +#include + +namespace ReaxFF { + void Add_dBond_to_Forces(reax_system *system, int i, int pj, storage *workspace, reax_list **lists) + { + reax_list *bonds = (*lists) + BONDS; + bond_data *nbr_j, *nbr_k; + bond_order_data *bo_ij, *bo_ji; + dbond_coefficients coef; + int pk, k, j; + + /* Virial Tallying variables */ + rvec fi_tmp, fj_tmp, fk_tmp, delij, delji, delki, delkj, temp; + + /* Initializations */ + nbr_j = &(bonds->select.bond_list[pj]); + j = nbr_j->nbr; + bo_ij = &(nbr_j->bo_data); + bo_ji = &(bonds->select.bond_list[nbr_j->sym_index].bo_data); + + double c = bo_ij->Cdbo + bo_ji->Cdbo; + coef.C1dbo = bo_ij->C1dbo * c; + coef.C2dbo = bo_ij->C2dbo * c; + coef.C3dbo = bo_ij->C3dbo * c; + + c = bo_ij->Cdbopi + bo_ji->Cdbopi; + coef.C1dbopi = bo_ij->C1dbopi * c; + coef.C2dbopi = bo_ij->C2dbopi * c; + coef.C3dbopi = bo_ij->C3dbopi * c; + coef.C4dbopi = bo_ij->C4dbopi * c; + + c = bo_ij->Cdbopi2 + bo_ji->Cdbopi2; + coef.C1dbopi2 = bo_ij->C1dbopi2 * c; + coef.C2dbopi2 = bo_ij->C2dbopi2 * c; + coef.C3dbopi2 = bo_ij->C3dbopi2 * c; + coef.C4dbopi2 = bo_ij->C4dbopi2 * c; + + c = workspace->CdDelta[i] + workspace->CdDelta[j]; + coef.C1dDelta = bo_ij->C1dbo * c; + coef.C2dDelta = bo_ij->C2dbo * c; + coef.C3dDelta = bo_ij->C3dbo * c; + + c = (coef.C1dbo + coef.C1dDelta + coef.C2dbopi + coef.C2dbopi2); + rvec_Scale( temp, c, bo_ij->dBOp); + + c = (coef.C2dbo + coef.C2dDelta + coef.C3dbopi + coef.C3dbopi2); + rvec_ScaledAdd(temp, c, workspace->dDeltap_self[i]); + + rvec_ScaledAdd(temp, coef.C1dbopi, bo_ij->dln_BOp_pi); + rvec_ScaledAdd(temp, coef.C1dbopi2, bo_ij->dln_BOp_pi2); + + rvec_Add(workspace->f[i], temp); + + if (system->pair_ptr->vflag_either) { + rvec_Scale(fi_tmp, -0.5, temp); + rvec_ScaledSum(delij, 1., system->my_atoms[i].x,-1., system->my_atoms[j].x); + system->pair_ptr->v_tally2_newton(i,fi_tmp,delij); + } + + c = -(coef.C1dbo + coef.C1dDelta + coef.C2dbopi + coef.C2dbopi2); + rvec_Scale( temp, c, bo_ij->dBOp); + + c = (coef.C3dbo + coef.C3dDelta + coef.C4dbopi + coef.C4dbopi2); + rvec_ScaledAdd(temp, c, workspace->dDeltap_self[j]); + + rvec_ScaledAdd(temp, -coef.C1dbopi, bo_ij->dln_BOp_pi); + rvec_ScaledAdd(temp, -coef.C1dbopi2, bo_ij->dln_BOp_pi2); + + rvec_Add(workspace->f[j], temp); + + if (system->pair_ptr->vflag_either) { + rvec_Scale(fj_tmp, -0.5, temp); + rvec_ScaledSum(delji, 1., system->my_atoms[j].x,-1., system->my_atoms[i].x); + system->pair_ptr->v_tally2_newton(j,fj_tmp,delji); + } + + // forces on k: i neighbor + for (pk = Start_Index(i, bonds); pk < End_Index(i, bonds); ++pk) { + nbr_k = &(bonds->select.bond_list[pk]); + k = nbr_k->nbr; + + const double c = -(coef.C2dbo + coef.C2dDelta + coef.C3dbopi + coef.C3dbopi2); + rvec_Scale(temp, c, nbr_k->bo_data.dBOp); + + rvec_Add(workspace->f[k], temp); + + if (system->pair_ptr->vflag_either) { + rvec_Scale(fk_tmp, -0.5, temp); + rvec_ScaledSum(delki,1.,system->my_atoms[k].x,-1.,system->my_atoms[i].x); + system->pair_ptr->v_tally2_newton(k,fk_tmp,delki); + rvec_ScaledSum(delkj,1.,system->my_atoms[k].x,-1.,system->my_atoms[j].x); + system->pair_ptr->v_tally2_newton(k,fk_tmp,delkj); + } + } + + // forces on k: j neighbor + for (pk = Start_Index(j, bonds); pk < End_Index(j, bonds); ++pk) { + nbr_k = &(bonds->select.bond_list[pk]); + k = nbr_k->nbr; + + const double c = -(coef.C3dbo + coef.C3dDelta + coef.C4dbopi + coef.C4dbopi2); + rvec_Scale(temp, c, nbr_k->bo_data.dBOp); + + rvec_Add(workspace->f[k], temp); + + if (system->pair_ptr->vflag_either) { + rvec_Scale(fk_tmp, -0.5, temp); + rvec_ScaledSum(delki,1.,system->my_atoms[k].x,-1.,system->my_atoms[i].x); + system->pair_ptr->v_tally2_newton(k,fk_tmp,delki); + rvec_ScaledSum(delkj,1.,system->my_atoms[k].x,-1.,system->my_atoms[j].x); + system->pair_ptr->v_tally2_newton(k,fk_tmp,delkj); + } + } + } + + int BOp(storage *workspace, reax_list *bonds, double bo_cut, + int i, int btop_i, far_neighbor_data *nbr_pj, + single_body_parameters *sbp_i, single_body_parameters *sbp_j, + two_body_parameters *twbp) { + int j, btop_j; + double rr2, C12, C34, C56; + double Cln_BOp_s, Cln_BOp_pi, Cln_BOp_pi2; + double BO, BO_s, BO_pi, BO_pi2; + bond_data *ibond, *jbond; + bond_order_data *bo_ij, *bo_ji; + + j = nbr_pj->nbr; + rr2 = 1.0 / SQR(nbr_pj->d); + + if (sbp_i->r_s > 0.0 && sbp_j->r_s > 0.0) { + C12 = twbp->p_bo1 * pow(nbr_pj->d / twbp->r_s, twbp->p_bo2); + BO_s = (1.0 + bo_cut) * exp(C12); + } else BO_s = C12 = 0.0; + + if (sbp_i->r_pi > 0.0 && sbp_j->r_pi > 0.0) { + C34 = twbp->p_bo3 * pow(nbr_pj->d / twbp->r_p, twbp->p_bo4); + BO_pi = exp(C34); + } else BO_pi = C34 = 0.0; + + if (sbp_i->r_pi_pi > 0.0 && sbp_j->r_pi_pi > 0.0) { + C56 = twbp->p_bo5 * pow(nbr_pj->d / twbp->r_pp, twbp->p_bo6); + BO_pi2= exp(C56); + } else BO_pi2 = C56 = 0.0; + + /* Initially BO values are the uncorrected ones, page 1 */ + BO = BO_s + BO_pi + BO_pi2; + + if (BO >= bo_cut) { + /****** bonds i-j and j-i ******/ + ibond = &(bonds->select.bond_list[btop_i]); + btop_j = End_Index(j, bonds); + jbond = &(bonds->select.bond_list[btop_j]); + + ibond->nbr = j; + jbond->nbr = i; + ibond->d = nbr_pj->d; + jbond->d = nbr_pj->d; + rvec_Copy(ibond->dvec, nbr_pj->dvec); + rvec_Scale(jbond->dvec, -1, nbr_pj->dvec); + ivec_Copy(ibond->rel_box, nbr_pj->rel_box); + ivec_Scale(jbond->rel_box, -1, nbr_pj->rel_box); + ibond->dbond_index = btop_i; + jbond->dbond_index = btop_i; + ibond->sym_index = btop_j; + jbond->sym_index = btop_i; + Set_End_Index(j, btop_j+1, bonds); + + bo_ij = &(ibond->bo_data); + bo_ji = &(jbond->bo_data); + bo_ji->BO = bo_ij->BO = BO; + bo_ji->BO_s = bo_ij->BO_s = BO_s; + bo_ji->BO_pi = bo_ij->BO_pi = BO_pi; + bo_ji->BO_pi2 = bo_ij->BO_pi2 = BO_pi2; + + /* Bond Order page2-3, derivative of total bond order prime */ + Cln_BOp_s = twbp->p_bo2 * C12 * rr2; + Cln_BOp_pi = twbp->p_bo4 * C34 * rr2; + Cln_BOp_pi2 = twbp->p_bo6 * C56 * rr2; + + /* Only dln_BOp_xx wrt. dr_i is stored here, note that + dln_BOp_xx/dr_i = -dln_BOp_xx/dr_j and all others are 0 */ + rvec_Scale(bo_ij->dln_BOp_s,-bo_ij->BO_s*Cln_BOp_s,ibond->dvec); + rvec_Scale(bo_ij->dln_BOp_pi,-bo_ij->BO_pi*Cln_BOp_pi,ibond->dvec); + rvec_Scale(bo_ij->dln_BOp_pi2, + -bo_ij->BO_pi2*Cln_BOp_pi2,ibond->dvec); + rvec_Scale(bo_ji->dln_BOp_s, -1., bo_ij->dln_BOp_s); + rvec_Scale(bo_ji->dln_BOp_pi, -1., bo_ij->dln_BOp_pi); + rvec_Scale(bo_ji->dln_BOp_pi2, -1., bo_ij->dln_BOp_pi2); + + rvec_Scale(bo_ij->dBOp, + -(bo_ij->BO_s * Cln_BOp_s + + bo_ij->BO_pi * Cln_BOp_pi + + bo_ij->BO_pi2 * Cln_BOp_pi2), ibond->dvec); + rvec_Scale(bo_ji->dBOp, -1., bo_ij->dBOp); + + rvec_Add(workspace->dDeltap_self[i], bo_ij->dBOp); + rvec_Add(workspace->dDeltap_self[j], bo_ji->dBOp); + + bo_ij->BO_s -= bo_cut; + bo_ij->BO -= bo_cut; + bo_ji->BO_s -= bo_cut; + bo_ji->BO -= bo_cut; + workspace->total_bond_order[i] += bo_ij->BO; //currently total_BOp + workspace->total_bond_order[j] += bo_ji->BO; //currently total_BOp + bo_ij->Cdbo = bo_ij->Cdbopi = bo_ij->Cdbopi2 = 0.0; + bo_ji->Cdbo = bo_ji->Cdbopi = bo_ji->Cdbopi2 = 0.0; + + return 1; + } + return 0; + } + + void BO(reax_system *system, storage *workspace, reax_list **lists) + { + int i, j, pj, type_i, type_j; + int start_i, end_i, sym_index; + double val_i, Deltap_i, Deltap_boc_i; + double val_j, Deltap_j, Deltap_boc_j; + double f1, f2, f3, f4, f5, f4f5, exp_f4, exp_f5; + double exp_p1i, exp_p2i, exp_p1j, exp_p2j; + double temp, u1_ij, u1_ji, Cf1A_ij, Cf1B_ij, Cf1_ij, Cf1_ji; + double Cf45_ij, Cf45_ji, p_lp1; //u_ij, u_ji + double A0_ij, A1_ij, A2_ij, A2_ji, A3_ij, A3_ji; + double explp1, p_boc1, p_boc2; + single_body_parameters *sbp_i, *sbp_j; + two_body_parameters *twbp; + bond_order_data *bo_ij, *bo_ji; + reax_list *bonds = (*lists) + BONDS; + + p_boc1 = system->reax_param.gp.l[0]; + p_boc2 = system->reax_param.gp.l[1]; + + /* Calculate Deltaprime, Deltaprime_boc values */ + for (i = 0; i < system->N; ++i) { + type_i = system->my_atoms[i].type; + if (type_i < 0) continue; + sbp_i = &(system->reax_param.sbp[type_i]); + workspace->Deltap[i] = workspace->total_bond_order[i] - sbp_i->valency; + workspace->Deltap_boc[i] = + workspace->total_bond_order[i] - sbp_i->valency_val; + + workspace->total_bond_order[i] = 0; + } + + /* Corrected Bond Order calculations */ + for (i = 0; i < system->N; ++i) { + type_i = system->my_atoms[i].type; + if (type_i < 0) continue; + sbp_i = &(system->reax_param.sbp[type_i]); + val_i = sbp_i->valency; + Deltap_i = workspace->Deltap[i]; + Deltap_boc_i = workspace->Deltap_boc[i]; + start_i = Start_Index(i, bonds); + end_i = End_Index(i, bonds); + + for (pj = start_i; pj < end_i; ++pj) { + j = bonds->select.bond_list[pj].nbr; + type_j = system->my_atoms[j].type; + if (type_j < 0) continue; + bo_ij = &(bonds->select.bond_list[pj].bo_data); + // fprintf(stderr, "\tj:%d - ubo: %8.3f\n", j+1, bo_ij->BO); + + if (i < j || workspace->bond_mark[j] > 3) { + twbp = &(system->reax_param.tbp[type_i][type_j]); + + if (twbp->ovc < 0.001 && twbp->v13cor < 0.001) { + bo_ij->C1dbo = 1.000000; + bo_ij->C2dbo = 0.000000; + bo_ij->C3dbo = 0.000000; + + bo_ij->C1dbopi = 1.000000; + bo_ij->C2dbopi = 0.000000; + bo_ij->C3dbopi = 0.000000; + bo_ij->C4dbopi = 0.000000; + + bo_ij->C1dbopi2 = 1.000000; + bo_ij->C2dbopi2 = 0.000000; + bo_ij->C3dbopi2 = 0.000000; + bo_ij->C4dbopi2 = 0.000000; + + } else { + val_j = system->reax_param.sbp[type_j].valency; + Deltap_j = workspace->Deltap[j]; + Deltap_boc_j = workspace->Deltap_boc[j]; + + /* on page 1 */ + if (twbp->ovc >= 0.001) { + /* Correction for overcoordination */ + exp_p1i = exp(-p_boc1 * Deltap_i); + exp_p2i = exp(-p_boc2 * Deltap_i); + exp_p1j = exp(-p_boc1 * Deltap_j); + exp_p2j = exp(-p_boc2 * Deltap_j); + + f2 = exp_p1i + exp_p1j; + f3 = -1.0 / p_boc2 * log(0.5 * (exp_p2i + exp_p2j)); + f1 = 0.5 * ((val_i + f2)/(val_i + f2 + f3) + + (val_j + f2)/(val_j + f2 + f3)); + + temp = f2 + f3; + u1_ij = val_i + temp; + u1_ji = val_j + temp; + Cf1A_ij = 0.5 * f3 * (1.0 / SQR(u1_ij) + + 1.0 / SQR(u1_ji)); + Cf1B_ij = -0.5 * ((u1_ij - f3) / SQR(u1_ij) + + (u1_ji - f3) / SQR(u1_ji)); + + Cf1_ij = 0.50 * (-p_boc1 * exp_p1i / u1_ij - + ((val_i+f2) / SQR(u1_ij)) * + (-p_boc1 * exp_p1i + + exp_p2i / (exp_p2i + exp_p2j)) + + -p_boc1 * exp_p1i / u1_ji - + ((val_j+f2) / SQR(u1_ji)) * + (-p_boc1 * exp_p1i + + exp_p2i / (exp_p2i + exp_p2j))); + + + Cf1_ji = -Cf1A_ij * p_boc1 * exp_p1j + + Cf1B_ij * exp_p2j / (exp_p2i + exp_p2j); + + } else { + /* No overcoordination correction! */ + f1 = 1.0; + Cf1_ij = Cf1_ji = 0.0; + } + + if (twbp->v13cor >= 0.001) { + /* Correction for 1-3 bond orders */ + exp_f4 =exp(-(twbp->p_boc4 * SQR(bo_ij->BO) - + Deltap_boc_i) * twbp->p_boc3 + twbp->p_boc5); + exp_f5 =exp(-(twbp->p_boc4 * SQR(bo_ij->BO) - + Deltap_boc_j) * twbp->p_boc3 + twbp->p_boc5); + + f4 = 1. / (1. + exp_f4); + f5 = 1. / (1. + exp_f5); + f4f5 = f4 * f5; + + /* Bond Order pages 8-9, derivative of f4 and f5 */ + Cf45_ij = -f4 * exp_f4; + Cf45_ji = -f5 * exp_f5; + } else { + f4 = f5 = f4f5 = 1.0; + Cf45_ij = Cf45_ji = 0.0; + } + + /* Bond Order page 10, derivative of total bond order */ + A0_ij = f1 * f4f5; + A1_ij = -2 * twbp->p_boc3 * twbp->p_boc4 * bo_ij->BO * + (Cf45_ij + Cf45_ji); + A2_ij = Cf1_ij / f1 + twbp->p_boc3 * Cf45_ij; + A2_ji = Cf1_ji / f1 + twbp->p_boc3 * Cf45_ji; + A3_ij = A2_ij + Cf1_ij / f1; + A3_ji = A2_ji + Cf1_ji / f1; + + /* find corrected bond orders and their derivative coef */ + bo_ij->BO = bo_ij->BO * A0_ij; + bo_ij->BO_pi = bo_ij->BO_pi * A0_ij *f1; + bo_ij->BO_pi2= bo_ij->BO_pi2* A0_ij *f1; + bo_ij->BO_s = bo_ij->BO - (bo_ij->BO_pi + bo_ij->BO_pi2); + + bo_ij->C1dbo = A0_ij + bo_ij->BO * A1_ij; + bo_ij->C2dbo = bo_ij->BO * A2_ij; + bo_ij->C3dbo = bo_ij->BO * A2_ji; + + bo_ij->C1dbopi = f1*f1*f4*f5; + bo_ij->C2dbopi = bo_ij->BO_pi * A1_ij; + bo_ij->C3dbopi = bo_ij->BO_pi * A3_ij; + bo_ij->C4dbopi = bo_ij->BO_pi * A3_ji; + + bo_ij->C1dbopi2 = f1*f1*f4*f5; + bo_ij->C2dbopi2 = bo_ij->BO_pi2 * A1_ij; + bo_ij->C3dbopi2 = bo_ij->BO_pi2 * A3_ij; + bo_ij->C4dbopi2 = bo_ij->BO_pi2 * A3_ji; + } + + /* neglect bonds that are < 1e-10 */ + if (bo_ij->BO < 1e-10) + bo_ij->BO = 0.0; + if (bo_ij->BO_s < 1e-10) + bo_ij->BO_s = 0.0; + if (bo_ij->BO_pi < 1e-10) + bo_ij->BO_pi = 0.0; + if (bo_ij->BO_pi2 < 1e-10) + bo_ij->BO_pi2 = 0.0; + + workspace->total_bond_order[i] += bo_ij->BO; //now keeps total_BO + + } + else { + /* We only need to update bond orders from bo_ji + everything else is set in uncorrected_bo calculations */ + sym_index = bonds->select.bond_list[pj].sym_index; + bo_ji = &(bonds->select.bond_list[sym_index].bo_data); + bo_ij->BO = bo_ji->BO; + bo_ij->BO_s = bo_ji->BO_s; + bo_ij->BO_pi = bo_ji->BO_pi; + bo_ij->BO_pi2 = bo_ji->BO_pi2; + + workspace->total_bond_order[i] += bo_ij->BO;// now keeps total_BO + } + } + + } + + p_lp1 = system->reax_param.gp.l[15]; + for (j = 0; j < system->N; ++j) { + type_j = system->my_atoms[j].type; + if (type_j < 0) continue; + sbp_j = &(system->reax_param.sbp[type_j]); + + workspace->Delta[j] = workspace->total_bond_order[j] - sbp_j->valency; + workspace->Delta_e[j] = workspace->total_bond_order[j] - sbp_j->valency_e; + workspace->Delta_boc[j] = workspace->total_bond_order[j] - + sbp_j->valency_boc; + workspace->Delta_val[j] = workspace->total_bond_order[j] - + sbp_j->valency_val; + + workspace->vlpex[j] = workspace->Delta_e[j] - + 2.0 * (int)(workspace->Delta_e[j]/2.0); + explp1 = exp(-p_lp1 * SQR(2.0 + workspace->vlpex[j])); + workspace->nlp[j] = explp1 - (int)(workspace->Delta_e[j] / 2.0); + workspace->Delta_lp[j] = sbp_j->nlp_opt - workspace->nlp[j]; + workspace->Clp[j] = 2.0 * p_lp1 * explp1 * (2.0 + workspace->vlpex[j]); + workspace->dDelta_lp[j] = workspace->Clp[j]; + + if (sbp_j->mass > 21.0) { + workspace->nlp_temp[j] = 0.5 * (sbp_j->valency_e - sbp_j->valency); + workspace->Delta_lp_temp[j] = sbp_j->nlp_opt - workspace->nlp_temp[j]; + workspace->dDelta_lp_temp[j] = 0.; + } + else { + workspace->nlp_temp[j] = workspace->nlp[j]; + workspace->Delta_lp_temp[j] = sbp_j->nlp_opt - workspace->nlp_temp[j]; + workspace->dDelta_lp_temp[j] = workspace->Clp[j]; + } + } + } +} diff --git a/src/REAXFF/reaxff_bonds.cpp b/src/REAXFF/reaxff_bonds.cpp new file mode 100644 index 0000000000..cb28aaa1ca --- /dev/null +++ b/src/REAXFF/reaxff_bonds.cpp @@ -0,0 +1,138 @@ +// clang-format off +/*---------------------------------------------------------------------- + PuReMD - Purdue ReaxFF Molecular Dynamics Program + + Copyright (2010) Purdue University + Hasan Metin Aktulga, hmaktulga@lbl.gov + Joseph Fogarty, jcfogart@mail.usf.edu + Sagar Pandit, pandit@usf.edu + Ananth Y Grama, ayg@cs.purdue.edu + + Please cite the related publication: + H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama, + "Parallel Reactive Molecular Dynamics: Numerical Methods and + Algorithmic Techniques", Parallel Computing, 38 (4-5), 245-259 + + This program is free software; you can redistribute it and/or + modify it under the terms of the GNU General Public License as + published by the Free Software Foundation; either version 2 of + the License, or (at your option) any later version. + + This program is distributed in the hope that it will be useful, + but WITHOUT ANY WARRANTY; without even the implied warranty of + MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. + See the GNU General Public License for more details: + . + ----------------------------------------------------------------------*/ + +#include "reaxff_api.h" + +#include "pair.h" + +#include + +namespace ReaxFF { + void Bonds(reax_system *system, simulation_data *data, storage *workspace, reax_list **lists) + { + int i, j, pj, natoms; + int start_i, end_i; + int type_i, type_j; + double ebond, pow_BOs_be2, exp_be12, CEbo; + double gp3, gp4, gp7, gp10, gp37; + double exphu, exphua1, exphub1, exphuov, hulpov, estriph; + double decobdbo, decobdboua, decobdboub; + single_body_parameters *sbp_i, *sbp_j; + two_body_parameters *twbp; + bond_order_data *bo_ij; + reax_list *bonds; + + bonds = (*lists) + BONDS; + gp3 = system->reax_param.gp.l[3]; + gp4 = system->reax_param.gp.l[4]; + gp7 = system->reax_param.gp.l[7]; + gp10 = system->reax_param.gp.l[10]; + gp37 = (int) system->reax_param.gp.l[37]; + natoms = system->n; + + for (i = 0; i < natoms; ++i) { + start_i = Start_Index(i, bonds); + end_i = End_Index(i, bonds); + + for (pj = start_i; pj < end_i; ++pj) { + j = bonds->select.bond_list[pj].nbr; + + if (system->my_atoms[i].orig_id > system->my_atoms[j].orig_id) + continue; + if (system->my_atoms[i].orig_id == system->my_atoms[j].orig_id) { + if (system->my_atoms[j].x[2] < system->my_atoms[i].x[2]) continue; + if (system->my_atoms[j].x[2] == system->my_atoms[i].x[2] && + system->my_atoms[j].x[1] < system->my_atoms[i].x[1]) continue; + if (system->my_atoms[j].x[2] == system->my_atoms[i].x[2] && + system->my_atoms[j].x[1] == system->my_atoms[i].x[1] && + system->my_atoms[j].x[0] < system->my_atoms[i].x[0]) continue; + } + + /* set the pointers */ + type_i = system->my_atoms[i].type; + type_j = system->my_atoms[j].type; + sbp_i = &(system->reax_param.sbp[type_i]); + sbp_j = &(system->reax_param.sbp[type_j]); + twbp = &(system->reax_param.tbp[type_i][type_j]); + bo_ij = &(bonds->select.bond_list[pj].bo_data); + + /* calculate the constants */ + if (bo_ij->BO_s == 0.0) pow_BOs_be2 = 0.0; + else pow_BOs_be2 = pow(bo_ij->BO_s, twbp->p_be2); + exp_be12 = exp(twbp->p_be1 * (1.0 - pow_BOs_be2)); + CEbo = -twbp->De_s * exp_be12 * + (1.0 - twbp->p_be1 * twbp->p_be2 * pow_BOs_be2); + + /* calculate the Bond Energy */ + data->my_en.e_bond += ebond = + -twbp->De_s * bo_ij->BO_s * exp_be12 + -twbp->De_p * bo_ij->BO_pi + -twbp->De_pp * bo_ij->BO_pi2; + + /* tally energy into global or per-atom energy accumulators */ + if (system->pair_ptr->eflag_either) + system->pair_ptr->ev_tally(i,j,natoms,1,ebond,0.0,0.0,0.0,0.0,0.0); + + /* calculate derivatives of Bond Orders */ + bo_ij->Cdbo += CEbo; + bo_ij->Cdbopi -= (CEbo + twbp->De_p); + bo_ij->Cdbopi2 -= (CEbo + twbp->De_pp); + + /* Stabilisation terminal triple bond */ + if (bo_ij->BO >= 1.00) { + if (gp37 == 2 || + (sbp_i->mass == 12.0000 && sbp_j->mass == 15.9990) || + (sbp_j->mass == 12.0000 && sbp_i->mass == 15.9990)) { + exphu = exp(-gp7 * SQR(bo_ij->BO - 2.50)); + exphua1 = exp(-gp3 * (workspace->total_bond_order[i]-bo_ij->BO)); + exphub1 = exp(-gp3 * (workspace->total_bond_order[j]-bo_ij->BO)); + exphuov = exp(gp4 * (workspace->Delta[i] + workspace->Delta[j])); + hulpov = 1.0 / (1.0 + 25.0 * exphuov); + + estriph = gp10 * exphu * hulpov * (exphua1 + exphub1); + data->my_en.e_bond += estriph; + + decobdbo = gp10 * exphu * hulpov * (exphua1 + exphub1) * + (gp3 - 2.0 * gp7 * (bo_ij->BO-2.50)); + decobdboua = -gp10 * exphu * hulpov * + (gp3*exphua1 + 25.0*gp4*exphuov*hulpov*(exphua1+exphub1)); + decobdboub = -gp10 * exphu * hulpov * + (gp3*exphub1 + 25.0*gp4*exphuov*hulpov*(exphua1+exphub1)); + + /* tally energy into global or per-atom energy accumulators */ + if (system->pair_ptr->eflag_either) + system->pair_ptr->ev_tally(i,j,natoms,1,estriph,0.0,0.0,0.0,0.0,0.0); + + bo_ij->Cdbo += decobdbo; + workspace->CdDelta[i] += decobdboua; + workspace->CdDelta[j] += decobdboub; + } + } + } + } + } +} diff --git a/src/REAXFF/reaxff_control.cpp b/src/REAXFF/reaxff_control.cpp new file mode 100644 index 0000000000..c84c3afe9d --- /dev/null +++ b/src/REAXFF/reaxff_control.cpp @@ -0,0 +1,126 @@ +// clang-format off +/*---------------------------------------------------------------------- + PuReMD - Purdue ReaxFF Molecular Dynamics Program + + Copyright (2010) Purdue University + Hasan Metin Aktulga, hmaktulga@lbl.gov + Joseph Fogarty, jcfogart@mail.usf.edu + Sagar Pandit, pandit@usf.edu + Ananth Y Grama, ayg@cs.purdue.edu + + Please cite the related publication: + H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama, + "Parallel Reactive Molecular Dynamics: Numerical Methods and + Algorithmic Techniques", Parallel Computing, in press. + + This program is free software; you can redistribute it and/or + modify it under the terms of the GNU General Public License as + published by the Free Software Foundation; either version 2 of + the License, or (at your option) any later version. + + This program is distributed in the hope that it will be useful, + but WITHOUT ANY WARRANTY; without even the implied warranty of + MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. + See the GNU General Public License for more details: + . + ----------------------------------------------------------------------*/ + +#include "reaxff_api.h" + +#include "error.h" +#include "utils.h" +#include "text_file_reader.h" + +#include +#include +#include +#include + +using LAMMPS_NS::utils::getsyserror; +using LAMMPS_NS::utils::sfgets; +using LAMMPS_NS::utils::logmesg; +using LAMMPS_NS::ValueTokenizer; + +namespace ReaxFF { + static std::unordered_set inactive_keywords = { + "ensemble_type", "nsteps", "dt", "proc_by_dim", "random_vel", + "restart_format", "restart_freq", "reposition_atoms", + "restrict_bonds", "remove_CoM_vel", "debug_level", "reneighbor", + "vlist_buffer", "ghost_cutoff", "qeq_freq", "q_err", "ilu_refactor", + "ilu_droptol", "temp_init", "temp_final", "t_mass", "t_mode", "t_rate", + "t_freq", "pressure", "p_mass", "pt_mass", "compress", "press_mode", + "geo_format", "traj_compress", "traj_method", "molecular_analysis", + "ignore", "dipole_anal", "freq_dipole_anal", "diffusion_coef", + "freq_diffusion_coef", "restrict_type", "traj_title", "simulation_name", + "energy_update_freq", "atom_info", "atom_velocities", "atom_forces", + "bond_info", "angle_info" }; + + class parser_error : public std::exception { + std::string message; + public: + parser_error(const std::string &mesg) { message = mesg; } + const char *what() const noexcept { return message.c_str(); } + }; + + // NOTE: this function is run on MPI rank 0 only + + void Read_Control_File(const char *control_file, control_params *control) + { + auto error = control->error_ptr; + + /* assign default values */ + control->nthreads = 1; + control->tabulate = 0; + control->bond_cut = 5.0; + control->bg_cut = 0.3; + control->thb_cut = 0.001; + control->thb_cutsq = 0.00001; + control->hbond_cut = 7.5; + + /* read control parameters file */ + try { + LAMMPS_NS::TextFileReader reader(control_file, "ReaxFF control"); + reader.ignore_comments = false; + + while (1) { + auto values = reader.next_values(0); + + // empty line + if (values.count() == 0) continue; + + auto keyword = values.next_string(); + + if (!values.has_next()) + throw parser_error(fmt::format("No value(s) for control parameter: {}\n",keyword)); + + if (inactive_keywords.find(keyword) != inactive_keywords.end()) { + error->warning(FLERR,fmt::format("Ignoring inactive control " + "parameter: {}",keyword)); + } else if (keyword == "nbrhood_cutoff") { + control->bond_cut = values.next_double(); + } else if (keyword == "bond_graph_cutoff") { + control->bg_cut = values.next_double(); + } else if (keyword == "thb_cutoff") { + control->thb_cut = values.next_double(); + } else if (keyword == "thb_cutoff_sq") { + control->thb_cutsq = values.next_double(); + } else if (keyword == "hbond_cutoff") { + control->hbond_cut = values.next_double(); + } else if (keyword == "tabulate_long_range") { + control->tabulate = values.next_int(); + } else if (keyword == "write_freq") { + if (values.next_int() > 0) + error->warning(FLERR,"Support for writing native trajectories has " + "been removed after LAMMPS version 8 April 2021"); + } else { + throw parser_error(fmt::format("Unknown parameter {} in " + "control file", keyword)); + } + } + } catch (LAMMPS_NS::EOFException &) { + ; // catch and ignore + } catch (std::exception &e) { + error->one(FLERR, e.what()); + } + } +} diff --git a/src/REAXFF/reaxff_defs.h b/src/REAXFF/reaxff_defs.h new file mode 100644 index 0000000000..c6df5de0ea --- /dev/null +++ b/src/REAXFF/reaxff_defs.h @@ -0,0 +1,66 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/ Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing author: Hasan Metin Aktulga, Purdue University + (now at Lawrence Berkeley National Laboratory, hmaktulga@lbl.gov) + + Heavily modified and adapted for LAMMPS by the LAMMPS developers. +------------------------------------------------------------------------- */ + +#ifndef LMP_REAXFF_DEFS_H +#define LMP_REAXFF_DEFS_H + +#if defined(__IBMC__) +#define inline __inline__ +#endif /*IBMC*/ + +#define SQR(x) ((x)*(x)) +#define CUBE(x) ((x)*(x)*(x)) +#define DEG2RAD(a) ((a)*constPI/180.0) +#define RAD2DEG(a) ((a)*180.0/constPI) +#define MAX3(x,y,z) MAX(MAX(x,y), z) + +#define constPI 3.14159265 +#define C_ele 332.06371 +#define EV_to_KCALpMOL 14.400000 // ElectronVolt --> KCAL per MOLe +#define KCALpMOL_to_EV 23.02 // 23.060549 //KCAL per MOLe --> ElectronVolt + +#define HB_THRESHOLD 1e-2 // 0.01 + +#define REAX_MIN_CAP 50 +#define REAX_MIN_NBRS 100 +#define MIN_HENTRIES 100 +#define MAX_BONDS 30 +#define MIN_BONDS 25 +#define REAX_MIN_HBONDS 25 +#define MIN_3BODIES 1000 +#define REAX_SAFE_ZONE 1.2 +#define REAX_SAFER_ZONE 1.4 +#define DANGER_ZONE 0.90 +#define LOOSE_ZONE 0.75 + +#define MAXREAXBOND 24 /* used in fix_reaxff_bonds.cpp and pair_reaxff.cpp */ +#define MAXSPECBOND 24 /* used in fix_reaxff_species.cpp and pair_reaxff.cpp */ + +#define REAX_MAX_3BODY_PARAM 5 +#define REAX_MAX_4BODY_PARAM 5 + +namespace ReaxFF +{ + /******************* ENUMERATORS *************************/ + enum {BONDS, THREE_BODIES, HBONDS, FAR_NBRS, LIST_N}; + enum {TYP_BOND, TYP_THREE_BODY, TYP_HBOND, TYP_FAR_NEIGHBOR, TYP_N}; +} + +#endif diff --git a/src/REAXFF/reaxff_ffield.cpp b/src/REAXFF/reaxff_ffield.cpp new file mode 100644 index 0000000000..f43ab440ff --- /dev/null +++ b/src/REAXFF/reaxff_ffield.cpp @@ -0,0 +1,616 @@ +// clang-format off +/*---------------------------------------------------------------------- + PuReMD - Purdue ReaxFF Molecular Dynamics Program + + Copyright (2010) Purdue University + Hasan Metin Aktulga, hmaktulga@lbl.gov + Joseph Fogarty, jcfogart@mail.usf.edu + Sagar Pandit, pandit@usf.edu + Ananth Y Grama, ayg@cs.purdue.edu + + Please cite the related publication: + H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama, + "Parallel Reactive Molecular Dynamics: Numerical Methods and + Algorithmic Techniques", Parallel Computing, in press. + + This program is free software; you can redistribute it and/or + modify it under the terms of the GNU General Public License as + published by the Free Software Foundation; either version 2 of + the License, or (at your option) any later version. + + This program is distributed in the hope that it will be useful, + but WITHOUT ANY WARRANTY; without even the implied warranty of + MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. + See the GNU General Public License for more details: + . + ----------------------------------------------------------------------*/ + +#include "reaxff_api.h" + +#include "error.h" +#include "memory.h" +#include "text_file_reader.h" +#include "utils.h" + +#include +#include +#include + +using LAMMPS_NS::utils::open_potential; +using LAMMPS_NS::utils::getsyserror; + +namespace ReaxFF { + + class parser_error : public std::exception { + std::string message; + public: + parser_error(const std::string &mesg) { message = mesg; } + const char *what() const noexcept { return message.c_str(); } + }; + + void Read_Force_Field(const char *filename, reax_interaction *reax, + control_params *control, MPI_Comm world) + { + char ****tor_flag; + auto error = control->error_ptr; + auto lmp = control->lmp_ptr; + auto memory = control->lmp_ptr->memory; + + // read and parse the force field only on rank 0 + +#define THROW_ERROR(txt) \ + throw parser_error(fmt::format("{}:{}: {}",filename,lineno,txt)) + + if (control->me == 0) { + FILE *fp = LAMMPS_NS::utils::open_potential(filename, lmp, nullptr); + if (!fp) + error->one(FLERR,fmt::format("The ReaxFF parameter file {} cannot be opened: {}", + filename, getsyserror())); + LAMMPS_NS::TextFileReader reader(fp, "ReaxFF parameter"); + reader.ignore_comments = false; + + try { + int i,j,k,l,m,n,lineno = 0; + + // skip header comment line + + reader.skip_line(); + ++lineno; + + // set some defaults + auto &gp = reax->gp; + + gp.vdw_type = 0; + + // get number of global parameters + + auto values = reader.next_values(0); + n = values.next_int(); + gp.n_global = n; + ++lineno; + + if (n < 1) + THROW_ERROR("Invalid number of global parameters"); + + memory->destroy(gp.l); + memory->create(gp.l,n,"reaxff:gp.l"); + + // see reaxff_types.h for mapping between l[i] and the lambdas used in ff + + for (i = 0; i < n; ++i) { + values = reader.next_values(0); + ++lineno; + gp.l[i] = values.next_double(); + } + + // next line is number of atom types followed by 3 lines of comments + + values = reader.next_values(0); + n = values.next_int(); + reax->num_atom_types = n; + reader.skip_line(); + reader.skip_line(); + reader.skip_line(); + lineno += 4; + + // allocate and clear storage for ffield data + auto &sbp = reax->sbp; + auto &tbp = reax->tbp; + auto &thbp = reax->thbp; + auto &hbp = reax->hbp; + auto &fbp = reax->fbp; + + memory->destroy(sbp); + memory->destroy(tbp); + memory->destroy(thbp); + memory->destroy(hbp); + memory->destroy(fbp); + memory->create(sbp,n,"reaxff:sbp"); + memory->create(tbp,n,n,"reaxff:tbp"); + memory->create(thbp,n,n,n,"reaxff:thbp"); + memory->create(hbp,n,n,n,"reaxff:hbp"); + memory->create(fbp,n,n,n,n,"reaxff:fbp"); + memory->create(tor_flag,n,n,n,n,"reaxff:tor_flag"); + memset(&(sbp[0]),0,sizeof(single_body_parameters)*n); + memset(&(tbp[0][0]),0,sizeof(two_body_parameters)*n*n); + memset(&(thbp[0][0][0]),0,sizeof(three_body_header)*n*n*n); + memset(&(hbp[0][0][0]),0,sizeof(hbond_parameters)*n*n*n); + memset(&(fbp[0][0][0][0]),0,sizeof(four_body_header)*n*n*n*n); + memset(&tor_flag[0][0][0][0],0,sizeof(char)*n*n*n*n); + + // atomic parameters + // four lines per atom type, or 5 if lgvdw != 0 + // the first starts with the symbol and has 9 words + // the next three have 8 words + // the fifth will have 2 words, if present + + const int lgflag = control->lgflag; + const int ntypes = n; + + for (i = 0; i < ntypes; ++i) { + + // line one + + values = reader.next_values(0); + ++lineno; + + if ((values.count() < 8) && !lgflag) + THROW_ERROR("This force field file requires using 'lgvdw yes'"); + if (values.count() < 9) + THROW_ERROR("Invalid force field file format"); + + auto element = values.next_string(); + int len = MIN(element.size(),3); // truncate stored element symbol if necessary + for (j = 0; j < len; ++j) + sbp[i].name[j] = toupper(element[j]); + sbp[i].name[len] = '\0'; + + sbp[i].r_s = values.next_double(); + sbp[i].valency = values.next_double(); + sbp[i].mass = values.next_double(); + sbp[i].r_vdw = values.next_double(); + sbp[i].epsilon = values.next_double(); + sbp[i].gamma = values.next_double(); + sbp[i].r_pi = values.next_double(); + sbp[i].valency_e = values.next_double(); + sbp[i].nlp_opt = 0.5 * (sbp[i].valency_e-sbp[i].valency); + + // line two + + values = reader.next_values(0); + ++lineno; + if (values.count() < 8) + THROW_ERROR("Invalid force field file format"); + + sbp[i].alpha = values.next_double(); + sbp[i].gamma_w = values.next_double(); + sbp[i].valency_boc= values.next_double(); + sbp[i].p_ovun5 = values.next_double(); + values.skip(); + sbp[i].chi = values.next_double(); + sbp[i].eta = 2.0*values.next_double(); + sbp[i].p_hbond = (int) values.next_double(); + + // line three + + values = reader.next_values(0); + ++lineno; + if (values.count() < 8) + THROW_ERROR("Invalid force field file format"); + + sbp[i].r_pi_pi = values.next_double(); + sbp[i].p_lp2 = values.next_double(); + values.skip(); + sbp[i].b_o_131 = values.next_double(); + sbp[i].b_o_132 = values.next_double(); + sbp[i].b_o_133 = values.next_double(); + + // line four + + values = reader.next_values(0); + ++lineno; + if (values.count() < 8) + THROW_ERROR("Invalid force field file format"); + + sbp[i].p_ovun2 = values.next_double(); + sbp[i].p_val3 = values.next_double(); + values.skip(); + sbp[i].valency_val= values.next_double(); + sbp[i].p_val5 = values.next_double(); + sbp[i].rcore2 = values.next_double(); + sbp[i].ecore2 = values.next_double(); + sbp[i].acore2 = values.next_double(); + + // read line five only when lgflag != 0 + + if (lgflag) { + values = reader.next_values(0); + ++lineno; + if (values.count() < 2) + THROW_ERROR("Invalid force field file format"); + sbp[i].lgcij = values.next_double(); + sbp[i].lgre = values.next_double(); + } else sbp[i].lgcij = sbp[i].lgre = 0.0; + + // van der Waals settings check: + + // Inner-wall? + if ((sbp[i].rcore2 > 0.01) && (sbp[i].acore2 > 0.01)) { + // Shielding van der Waals? + if (sbp[i].gamma_w > 0.5) { + if (gp.vdw_type != 0 && gp.vdw_type != 3) { + const auto errmsg + = fmt::format("Van der Waals parameters for element {} " + "indicate inner wall+shielding, but earlier " + "atoms indicate a different van der Waals " + "method. This may cause division-by-zero " + "errors. Keeping van der Waals setting for " + "earlier atoms.",sbp[i].name); + error->warning(FLERR,errmsg); + } else { + gp.vdw_type = 3; + } + } else { // No shielding van der Waals parameters present + if ((gp.vdw_type != 0) && (gp.vdw_type != 2)) { + const auto errmsg + = fmt::format("Van der Waals parameters for element {} " + "indicate inner wall withou shielding, but " + "earlier atoms indicate a different van der " + "Waals-method. This may cause division-by-" + "zero errors. Keeping van der Waals setting " + "for earlier atoms.", sbp[i].name); + error->warning(FLERR,errmsg); + } else { + gp.vdw_type = 2; + } + } + } else { // No Inner wall parameters present + if (sbp[i].gamma_w > 0.5) { // Shielding vdWaals + if ((gp.vdw_type != 0) && (gp.vdw_type != 1)) { + const auto errmsg + = fmt::format("Van der Waals parameters for element {} " + "indicate shielding without inner wall, but " + "earlier elements indicate a different van der " + "Waals method. This may cause division-by-zero " + "errors. Keeping van der Waals setting for " + "earlier atoms.", sbp[i].name); + error->warning(FLERR,errmsg); + } else { + gp.vdw_type = 1; + } + } else { + error->one(FLERR,fmt::format("Inconsistent van der Waals " + "parameters: No shielding or inner " + "wall set for element {}", + sbp[i].name)); + } + } + } + + /* Equate vval3 to valf for first-row elements (25/10/2004) */ + for (i = 0; i < ntypes; i++) { + if ((sbp[i].mass < 21) && + (sbp[i].valency_val != sbp[i].valency_boc)) { + error->warning(FLERR,fmt::format("Changed valency_val to valency" + "_boc for {}", sbp[i].name)); + sbp[i].valency_val = sbp[i].valency_boc; + } + } + + // next line is number of two body parameters followed by 1 comment line + + values = reader.next_values(0); + n = values.next_int(); + reader.skip_line(); + lineno += 2; + + for (i = 0; i < n; ++i) { + + // first line + + values = reader.next_values(0); + ++lineno; + if (values.count() < 10) + THROW_ERROR("Invalid force field file format"); + + j = values.next_int() - 1; + k = values.next_int() - 1; + + if ((j < 0) || (k < 0)) + THROW_ERROR("Inconsistent force field file"); + + if ((j < ntypes) && (k < ntypes)) { + tbp[j][k].De_s = tbp[k][j].De_s = values.next_double(); + tbp[j][k].De_p = tbp[k][j].De_p = values.next_double(); + tbp[j][k].De_pp = tbp[k][j].De_pp = values.next_double(); + tbp[j][k].p_be1 = tbp[k][j].p_be1 = values.next_double(); + tbp[j][k].p_bo5 = tbp[k][j].p_bo5 = values.next_double(); + tbp[j][k].v13cor = tbp[k][j].v13cor = values.next_double(); + tbp[j][k].p_bo6 = tbp[k][j].p_bo6 = values.next_double(); + tbp[j][k].p_ovun1 = tbp[k][j].p_ovun1 = values.next_double(); + } + + // second line + + values = reader.next_values(0); + ++lineno; + if (values.count() < 8) + THROW_ERROR("Invalid force field file format"); + + if ((j < ntypes) && (k < ntypes)) { + tbp[j][k].p_be2 = tbp[k][j].p_be2 = values.next_double(); + tbp[j][k].p_bo3 = tbp[k][j].p_bo3 = values.next_double(); + tbp[j][k].p_bo4 = tbp[k][j].p_bo4 = values.next_double(); + values.skip(); + tbp[j][k].p_bo1 = tbp[k][j].p_bo1 = values.next_double(); + tbp[j][k].p_bo2 = tbp[k][j].p_bo2 = values.next_double(); + tbp[j][k].ovc = tbp[k][j].ovc = values.next_double(); + } + } + + for (i=0; i < ntypes; ++i) { + for (j=i; j < ntypes; ++j) { + tbp[i][j].r_s = tbp[j][i].r_s = 0.5*(sbp[j].r_s + sbp[i].r_s); + tbp[i][j].r_p = tbp[j][i].r_p = 0.5*(sbp[j].r_pi + sbp[i].r_pi); + tbp[i][j].r_pp = tbp[j][i].r_pp = 0.5*(sbp[j].r_pi_pi + sbp[i].r_pi_pi); + tbp[i][j].p_boc3 = tbp[j][i].p_boc3 = sqrt(sbp[j].b_o_132 * sbp[i].b_o_132); + tbp[i][j].p_boc4 = tbp[j][i].p_boc4 = sqrt(sbp[j].b_o_131 * sbp[i].b_o_131); + tbp[i][j].p_boc5 = tbp[j][i].p_boc5 = sqrt(sbp[j].b_o_133 * sbp[i].b_o_133); + tbp[i][j].D = tbp[j][i].D = sqrt(sbp[j].epsilon * sbp[i].epsilon); + tbp[i][j].alpha = tbp[j][i].alpha = sqrt(sbp[j].alpha * sbp[i].alpha); + tbp[i][j].r_vdW = tbp[j][i].r_vdW = 2.0*sqrt(sbp[j].r_vdw * sbp[i].r_vdw); + tbp[i][j].gamma_w = tbp[j][i].gamma_w = sqrt(sbp[j].gamma_w * sbp[i].gamma_w); + tbp[i][j].gamma = tbp[j][i].gamma = pow(sbp[j].gamma * sbp[i].gamma,-1.5); + + // additions for additional vdWaals interaction types - inner core + + tbp[i][j].rcore = tbp[j][i].rcore = sqrt(sbp[i].rcore2 * sbp[j].rcore2); + tbp[i][j].ecore = tbp[j][i].ecore = sqrt(sbp[i].ecore2 * sbp[j].ecore2); + tbp[i][j].acore = tbp[j][i].acore = sqrt(sbp[i].acore2 * sbp[j].acore2); + + // additions for additional vdWalls interaction types lg correction + + tbp[i][j].lgcij = tbp[j][i].lgcij = sqrt(sbp[i].lgcij * sbp[j].lgcij); + tbp[i][j].lgre = tbp[j][i].lgre = 2.0*gp.l[35]*sqrt(sbp[i].lgre*sbp[j].lgre); + } + } + + // next line is number of two body off-diagonal parameters + + values = reader.next_values(0); + n = values.next_int(); + ++lineno; + + double val; + for (i = 0; i < n; ++i) { + values = reader.next_values(0); + ++lineno; + if ((int)values.count() < 8 + lgflag) + THROW_ERROR("Invalid force field file format"); + + j = values.next_int() - 1; + k = values.next_int() - 1; + + if ((j < 0) || (k < 0)) + THROW_ERROR("Inconsistent force field file"); + + if ((j < ntypes) && (k < ntypes)) { + val = values.next_double(); + if (val > 0.0) tbp[j][k].D = tbp[k][j].D = val; + + val = values.next_double(); + if (val > 0.0) tbp[j][k].r_vdW = tbp[k][j].r_vdW = 2*val; + + val = values.next_double(); + if (val > 0.0) tbp[j][k].alpha = tbp[k][j].alpha = val; + + val = values.next_double(); + if (val > 0.0) tbp[j][k].r_s = tbp[k][j].r_s = val; + + val = values.next_double(); + if (val > 0.0) tbp[j][k].r_p = tbp[k][j].r_p = val; + + val = values.next_double(); + if (val > 0.0) tbp[j][k].r_pp = tbp[k][j].r_pp = val; + + if (lgflag) { + val = values.next_double(); + if (val >= 0.0) tbp[j][k].lgcij = tbp[k][j].lgcij = val; + } + } + } + + // next line is number of three body parameters + + values = reader.next_values(0); + n = values.next_int(); + ++lineno; + + int cnt; + for (i = 0; i < n; ++i) { + values = reader.next_values(0); + ++lineno; + if (values.count() < 10) + THROW_ERROR("Invalid force field file format"); + + j = values.next_int() - 1; + k = values.next_int() - 1; + l = values.next_int() - 1; + + if ((j < 0) || (k < 0) || (l < 0)) + THROW_ERROR("Inconsistent force field file"); + + if ((j < ntypes) && (k < ntypes) && (l < ntypes)) { + + cnt = thbp[j][k][l].cnt; + thbp[j][k][l].cnt++; + thbp[l][k][j].cnt++; + + val = values.next_double(); + thbp[j][k][l].prm[cnt].theta_00 = val; + thbp[l][k][j].prm[cnt].theta_00 = val; + + val = values.next_double(); + thbp[j][k][l].prm[cnt].p_val1 = val; + thbp[l][k][j].prm[cnt].p_val1 = val; + + val = values.next_double(); + thbp[j][k][l].prm[cnt].p_val2 = val; + thbp[l][k][j].prm[cnt].p_val2 = val; + + val = values.next_double(); + thbp[j][k][l].prm[cnt].p_coa1 = val; + thbp[l][k][j].prm[cnt].p_coa1 = val; + + val = values.next_double(); + thbp[j][k][l].prm[cnt].p_val7 = val; + thbp[l][k][j].prm[cnt].p_val7 = val; + + val = values.next_double(); + thbp[j][k][l].prm[cnt].p_pen1 = val; + thbp[l][k][j].prm[cnt].p_pen1 = val; + + val = values.next_double(); + thbp[j][k][l].prm[cnt].p_val4 = val; + thbp[l][k][j].prm[cnt].p_val4 = val; + } + } + + // next line is number of four body parameters + + values = reader.next_values(0); + n = values.next_int(); + ++lineno; + + for (i = 0; i < n; ++i) { + values = reader.next_values(0); + ++lineno; + if (values.count() < 9) + THROW_ERROR("Invalid force field file format"); + + j = values.next_int() - 1; + k = values.next_int() - 1; + l = values.next_int() - 1; + m = values.next_int() - 1; + + if ((j < -1) || (k < 0) || (l < 0) || (m < -1)) + THROW_ERROR("Inconsistent force field file"); + + const double val1 = values.next_double(); + const double val2 = values.next_double(); + const double val3 = values.next_double(); + const double val4 = values.next_double(); + const double val5 = values.next_double(); + + if ((j >= 0) && (m >= 0)) { // this means the entry is not in compact form + + if ((j < ntypes) && (k < ntypes) && (l < ntypes) && (m < ntypes)) { + + tor_flag[j][k][l][m] = tor_flag[m][l][k][j] = 1; + fbp[j][k][l][m].cnt = fbp[m][l][k][j].cnt = 1; + + fbp[j][k][l][m].prm[0].V1 = fbp[m][l][k][j].prm[0].V1 = val1; + fbp[j][k][l][m].prm[0].V2 = fbp[m][l][k][j].prm[0].V2 = val2; + fbp[j][k][l][m].prm[0].V3 = fbp[m][l][k][j].prm[0].V3 = val3; + fbp[j][k][l][m].prm[0].p_tor1 = fbp[m][l][k][j].prm[0].p_tor1 = val4; + fbp[j][k][l][m].prm[0].p_cot1 = fbp[m][l][k][j].prm[0].p_cot1 = val5; + } + + } else { /* This means the entry is of the form 0-X-Y-0 */ + + if ((k < ntypes) && (l < ntypes)) { + for (int p = 0; p < ntypes; ++p) { + for (int o = 0; o < ntypes; ++o) { + + if (tor_flag[p][k][l][o] == 0) { + fbp[p][k][l][o].cnt = 1; + fbp[p][k][l][o].prm[0].V1 = val1; + fbp[p][k][l][o].prm[0].V2 = val2; + fbp[p][k][l][o].prm[0].V3 = val3; + fbp[p][k][l][o].prm[0].p_tor1 = val4; + fbp[p][k][l][o].prm[0].p_cot1 = val5; + } + + if (tor_flag[o][l][k][p] == 0) { + fbp[o][l][k][p].cnt = 1; + fbp[o][l][k][p].prm[0].V1 = val1; + fbp[o][l][k][p].prm[0].V2 = val2; + fbp[o][l][k][p].prm[0].V3 = val3; + fbp[o][l][k][p].prm[0].p_tor1 = val4; + fbp[o][l][k][p].prm[0].p_cot1 = val5; + } + } + } + } + } + } + + // next line is number of hydrogen bond parameters + + values = reader.next_values(0); + n = values.next_int(); + ++lineno; + + for (i = 0; i < ntypes; ++i) + for (j = 0; j < ntypes; ++j) + for (k = 0; k < ntypes; ++k) + hbp[i][j][k].r0_hb = -1.0; + + for (i = 0; i < n; ++i) { + values = reader.next_values(0); + ++lineno; + if (values.count() < 7) + THROW_ERROR("Invalid force field file format"); + + j = values.next_int() - 1; + k = values.next_int() - 1; + l = values.next_int() - 1; + + if ((j < 0) || (k < 0) || (l < 0)) + THROW_ERROR("Inconsistent force field file"); + + if ((j < ntypes) && (k < ntypes) && (l < ntypes)) { + hbp[j][k][l].r0_hb = values.next_double(); + hbp[j][k][l].p_hb1 = values.next_double(); + hbp[j][k][l].p_hb2 = values.next_double(); + hbp[j][k][l].p_hb3 = values.next_double(); + } + } + + memory->destroy(tor_flag); + } catch (std::exception &e) { + error->one(FLERR,e.what()); + } + } + + // broadcast global parameters and allocate list on ranks != 0 + MPI_Bcast(&reax->gp,sizeof(global_parameters),MPI_CHAR,0,world); + if (control->me != 0) memory->create(reax->gp.l,reax->gp.n_global,"reaxff:gp.l"); + MPI_Bcast(reax->gp.l,reax->gp.n_global,MPI_DOUBLE,0,world); + + // allocate storage for atom type based data + MPI_Bcast(&reax->num_atom_types,1,MPI_INT,0,world); + const int n = reax->num_atom_types; + if (control->me != 0) { + memory->create(reax->sbp,n,"reaxff:sbp"); + memory->create(reax->tbp,n,n,"reaxff:tbp"); + memory->create(reax->thbp,n,n,n,"reaxff:thbp"); + memory->create(reax->hbp,n,n,n,"reaxff:hbp"); + memory->create(reax->fbp,n,n,n,n,"reaxff:fbp"); + } + + // broadcast type specific force field data + MPI_Bcast(&(reax->sbp[0]),sizeof(single_body_parameters)*n,MPI_CHAR,0,world); + MPI_Bcast(&(reax->tbp[0][0]),sizeof(two_body_parameters)*n*n,MPI_CHAR,0,world); + MPI_Bcast(&(reax->thbp[0][0][0]),sizeof(three_body_header)*n*n*n,MPI_CHAR,0,world); + MPI_Bcast(&(reax->hbp[0][0][0]),sizeof(hbond_parameters)*n*n*n,MPI_CHAR,0,world); + MPI_Bcast(&(reax->fbp[0][0][0][0]),sizeof(four_body_header)*n*n*n*n,MPI_CHAR,0,world); + + // apply global parameters to global control settings + + control->bo_cut = 0.01 * reax->gp.l[29]; + control->nonb_low = reax->gp.l[11]; + control->nonb_cut = reax->gp.l[12]; + } +#undef THROW_ERROR +} diff --git a/src/REAXFF/reaxff_forces.cpp b/src/REAXFF/reaxff_forces.cpp new file mode 100644 index 0000000000..ec783102b4 --- /dev/null +++ b/src/REAXFF/reaxff_forces.cpp @@ -0,0 +1,386 @@ +// clang-format off +/*---------------------------------------------------------------------- + PuReMD - Purdue ReaxFF Molecular Dynamics Program + + Copyright (2010) Purdue University + Hasan Metin Aktulga, hmaktulga@lbl.gov + Joseph Fogarty, jcfogart@mail.usf.edu + Sagar Pandit, pandit@usf.edu + Ananth Y Grama, ayg@cs.purdue.edu + + Please cite the related publication: + H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama, + "Parallel Reactive Molecular Dynamics: Numerical Methods and + Algorithmic Techniques", Parallel Computing, in press. + + This program is free software; you can redistribute it and/or + modify it under the terms of the GNU General Public License as + published by the Free Software Foundation; either version 2 of + the License, or (at your option) any later version. + + This program is distributed in the hope that it will be useful, + but WITHOUT ANY WARRANTY; without even the implied warranty of + MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. + See the GNU General Public License for more details: + . + ----------------------------------------------------------------------*/ + +#include "reaxff_api.h" + +#include +#include +#include + +#include "error.h" + +namespace ReaxFF { + + static void Compute_Bonded_Forces(reax_system *system, + control_params *control, + simulation_data *data, + storage *workspace, + reax_list **lists) + { + BO(system, workspace, lists); + Bonds(system, data, workspace, lists); + Atom_Energy(system, control, data, workspace, lists); + Valence_Angles(system, control, data, workspace, lists); + Torsion_Angles(system, control, data, workspace, lists); + if (control->hbond_cut > 0) + Hydrogen_Bonds(system, data, workspace, lists); + } + + static void Compute_NonBonded_Forces(reax_system *system, + control_params *control, + simulation_data *data, + storage *workspace, + reax_list **lists) + { + + /* van der Waals and Coulomb interactions */ + if (control->tabulate == 0) + vdW_Coulomb_Energy(system, control, data, workspace, lists); + else + Tabulated_vdW_Coulomb_Energy(system, control, data, workspace, lists); + } + + static void Compute_Total_Force(reax_system *system, storage *workspace, reax_list **lists) + { + int i, pj; + reax_list *bonds = (*lists) + BONDS; + + for (i = 0; i < system->N; ++i) + for (pj = Start_Index(i, bonds); pj < End_Index(i, bonds); ++pj) + if (i < bonds->select.bond_list[pj].nbr) + Add_dBond_to_Forces(system, i, pj, workspace, lists); + } + + static void Validate_Lists(reax_system *system, reax_list **lists, + int step, int N, int numH) + { + int i, comp, Hindex; + reax_list *bonds, *hbonds; + + double saferzone = system->saferzone; + + /* bond list */ + if (N > 0) { + bonds = *lists + BONDS; + + for (i = 0; i < N; ++i) { + system->my_atoms[i].num_bonds = MAX(Num_Entries(i,bonds)*2, MIN_BONDS); + + if (i < N-1) + comp = Start_Index(i+1, bonds); + else comp = bonds->num_intrs; + + if (End_Index(i, bonds) > comp) + system->error_ptr->one(FLERR, fmt::format("step {}: bondchk failed: " + "i={} end(i)={} str(i+1)={}\n", + step,i,End_Index(i,bonds),comp)); + } + } + + + /* hbonds list */ + if (numH > 0) { + hbonds = *lists + HBONDS; + + for (i = 0; i < N; ++i) { + Hindex = system->my_atoms[i].Hindex; + if (Hindex > -1) { + system->my_atoms[i].num_hbonds = + (int)(MAX(Num_Entries(Hindex, hbonds)*saferzone, system->minhbonds)); + + if (Hindex < numH-1) + comp = Start_Index(Hindex+1, hbonds); + else comp = hbonds->num_intrs; + + if (End_Index(Hindex, hbonds) > comp) + system->error_ptr->one(FLERR, fmt::format("step {}: hbondchk failed: " + "H={} end(H)={} str(H+1)={}\n", + step, Hindex,End_Index(Hindex,hbonds),comp)); + } + } + } + } + + static void Init_Forces_noQEq(reax_system *system, control_params *control, + simulation_data *data, storage *workspace, + reax_list **lists) { + int i, j, pj; + int start_i, end_i; + int type_i, type_j; + int btop_i, num_bonds, num_hbonds; + int ihb, jhb, ihb_top, jhb_top; + int local, flag; + double cutoff; + reax_list *far_nbrs, *bonds, *hbonds; + single_body_parameters *sbp_i, *sbp_j; + two_body_parameters *twbp; + far_neighbor_data *nbr_pj; + reax_atom *atom_i, *atom_j; + + far_nbrs = *lists + FAR_NBRS; + bonds = *lists + BONDS; + hbonds = *lists + HBONDS; + + for (i = 0; i < system->n; ++i) + workspace->bond_mark[i] = 0; + for (i = system->n; i < system->N; ++i) { + workspace->bond_mark[i] = 1000; // put ghost atoms to an infinite distance + } + + num_bonds = 0; + num_hbonds = 0; + btop_i = 0; + + for (i = 0; i < system->N; ++i) { + atom_i = &(system->my_atoms[i]); + type_i = atom_i->type; + if (type_i < 0) continue; + start_i = Start_Index(i, far_nbrs); + end_i = End_Index(i, far_nbrs); + btop_i = End_Index(i, bonds); + sbp_i = &(system->reax_param.sbp[type_i]); + + if (i < system->n) { + local = 1; + cutoff = MAX(control->hbond_cut, control->bond_cut); + } else { + local = 0; + cutoff = control->bond_cut; + } + + ihb = -1; + ihb_top = -1; + if (local && control->hbond_cut > 0) { + ihb = sbp_i->p_hbond; + if (ihb == 1) + ihb_top = End_Index(atom_i->Hindex, hbonds); + else ihb_top = -1; + } + + /* update i-j distance - check if j is within cutoff */ + for (pj = start_i; pj < end_i; ++pj) { + nbr_pj = &(far_nbrs->select.far_nbr_list[pj]); + j = nbr_pj->nbr; + atom_j = &(system->my_atoms[j]); + + if (nbr_pj->d <= cutoff) + flag = 1; + else flag = 0; + + if (flag) { + type_j = atom_j->type; + if (type_j < 0) continue; + sbp_j = &(system->reax_param.sbp[type_j]); + twbp = &(system->reax_param.tbp[type_i][type_j]); + + if (local) { + /* hydrogen bond lists */ + if (control->hbond_cut > 0 && (ihb==1 || ihb==2) && + nbr_pj->d <= control->hbond_cut) { + // fprintf(stderr, "%d %d\n", atom1, atom2); + jhb = sbp_j->p_hbond; + if (ihb == 1 && jhb == 2) { + hbonds->select.hbond_list[ihb_top].nbr = j; + hbonds->select.hbond_list[ihb_top].scl = 1; + hbonds->select.hbond_list[ihb_top].ptr = nbr_pj; + ++ihb_top; + ++num_hbonds; + } + else if (j < system->n && ihb == 2 && jhb == 1) { + jhb_top = End_Index(atom_j->Hindex, hbonds); + hbonds->select.hbond_list[jhb_top].nbr = i; + hbonds->select.hbond_list[jhb_top].scl = -1; + hbonds->select.hbond_list[jhb_top].ptr = nbr_pj; + Set_End_Index(atom_j->Hindex, jhb_top+1, hbonds); + ++num_hbonds; + } + } + } + + if (//(workspace->bond_mark[i] < 3 || workspace->bond_mark[j] < 3) && + nbr_pj->d <= control->bond_cut && + BOp(workspace, bonds, control->bo_cut, + i , btop_i, nbr_pj, sbp_i, sbp_j, twbp)) { + num_bonds += 2; + ++btop_i; + + if (workspace->bond_mark[j] > workspace->bond_mark[i] + 1) + workspace->bond_mark[j] = workspace->bond_mark[i] + 1; + else if (workspace->bond_mark[i] > workspace->bond_mark[j] + 1) { + workspace->bond_mark[i] = workspace->bond_mark[j] + 1; + } + } + } + } + + Set_End_Index(i, btop_i, bonds); + if (local && ihb == 1) + Set_End_Index(atom_i->Hindex, ihb_top, hbonds); + } + + + workspace->realloc.num_bonds = num_bonds; + workspace->realloc.num_hbonds = num_hbonds; + + Validate_Lists(system, lists, data->step, system->N, system->numH); + } + + void Estimate_Storages(reax_system *system, control_params *control, + reax_list **lists, int *Htop, int *hb_top, + int *bond_top, int *num_3body) + { + int i, j, pj; + int start_i, end_i; + int type_i, type_j; + int ihb, jhb; + int local; + double cutoff; + double r_ij; + double C12, C34, C56; + double BO, BO_s, BO_pi, BO_pi2; + reax_list *far_nbrs; + single_body_parameters *sbp_i, *sbp_j; + two_body_parameters *twbp; + far_neighbor_data *nbr_pj; + reax_atom *atom_i, *atom_j; + + int mincap = system->mincap; + double safezone = system->safezone; + double saferzone = system->saferzone; + + far_nbrs = *lists + FAR_NBRS; + *Htop = 0; + memset(hb_top, 0, sizeof(int) * system->local_cap); + memset(bond_top, 0, sizeof(int) * system->total_cap); + *num_3body = 0; + + for (i = 0; i < system->N; ++i) { + atom_i = &(system->my_atoms[i]); + type_i = atom_i->type; + if (type_i < 0) continue; + start_i = Start_Index(i, far_nbrs); + end_i = End_Index(i, far_nbrs); + sbp_i = &(system->reax_param.sbp[type_i]); + + if (i < system->n) { + local = 1; + cutoff = control->nonb_cut; + ++(*Htop); + ihb = sbp_i->p_hbond; + } else { + local = 0; + cutoff = control->bond_cut; + ihb = -1; + } + + for (pj = start_i; pj < end_i; ++pj) { + nbr_pj = &(far_nbrs->select.far_nbr_list[pj]); + j = nbr_pj->nbr; + atom_j = &(system->my_atoms[j]); + + if (nbr_pj->d <= cutoff) { + type_j = system->my_atoms[j].type; + if (type_j < 0) continue; + r_ij = nbr_pj->d; + sbp_j = &(system->reax_param.sbp[type_j]); + twbp = &(system->reax_param.tbp[type_i][type_j]); + + if (local) { + if (j < system->n || atom_i->orig_id < atom_j->orig_id) //tryQEq ||1 + ++(*Htop); + + /* hydrogen bond lists */ + if (control->hbond_cut > 0.1 && (ihb==1 || ihb==2) && + nbr_pj->d <= control->hbond_cut) { + jhb = sbp_j->p_hbond; + if (ihb == 1 && jhb == 2) + ++hb_top[i]; + else if (j < system->n && ihb == 2 && jhb == 1) + ++hb_top[j]; + } + } + + /* uncorrected bond orders */ + if (nbr_pj->d <= control->bond_cut) { + if (sbp_i->r_s > 0.0 && sbp_j->r_s > 0.0) { + C12 = twbp->p_bo1 * pow(r_ij / twbp->r_s, twbp->p_bo2); + BO_s = (1.0 + control->bo_cut) * exp(C12); + } + else BO_s = C12 = 0.0; + + if (sbp_i->r_pi > 0.0 && sbp_j->r_pi > 0.0) { + C34 = twbp->p_bo3 * pow(r_ij / twbp->r_p, twbp->p_bo4); + BO_pi = exp(C34); + } + else BO_pi = C34 = 0.0; + + if (sbp_i->r_pi_pi > 0.0 && sbp_j->r_pi_pi > 0.0) { + C56 = twbp->p_bo5 * pow(r_ij / twbp->r_pp, twbp->p_bo6); + BO_pi2= exp(C56); + } + else BO_pi2 = C56 = 0.0; + + /* Initially BO values are the uncorrected ones, page 1 */ + BO = BO_s + BO_pi + BO_pi2; + + if (BO >= control->bo_cut) { + ++bond_top[i]; + ++bond_top[j]; + } + } + } + } + } + + *Htop = (int)(MAX(*Htop * safezone, mincap * MIN_HENTRIES)); + for (i = 0; i < system->n; ++i) + hb_top[i] = (int)(MAX(hb_top[i] * saferzone, system->minhbonds)); + + for (i = 0; i < system->N; ++i) { + *num_3body += SQR(bond_top[i]); + bond_top[i] = MAX(bond_top[i] * 2, MIN_BONDS); + } + + } + + void Compute_Forces(reax_system *system, control_params *control, + simulation_data *data, storage *workspace, + reax_list **lists) + { + + Init_Forces_noQEq(system, control, data, workspace, lists); + + /********* bonded interactions ************/ + Compute_Bonded_Forces(system, control, data, workspace, lists); + + /********* nonbonded interactions ************/ + Compute_NonBonded_Forces(system, control, data, workspace, lists); + + /*********** total force ***************/ + Compute_Total_Force(system, workspace, lists); + } +} diff --git a/src/REAXFF/reaxff_hydrogen_bonds.cpp b/src/REAXFF/reaxff_hydrogen_bonds.cpp new file mode 100644 index 0000000000..5c7629ffb7 --- /dev/null +++ b/src/REAXFF/reaxff_hydrogen_bonds.cpp @@ -0,0 +1,160 @@ +// clang-format off +/*---------------------------------------------------------------------- + PuReMD - Purdue ReaxFF Molecular Dynamics Program + + Copyright (2010) Purdue University + Hasan Metin Aktulga, hmaktulga@lbl.gov + Joseph Fogarty, jcfogart@mail.usf.edu + Sagar Pandit, pandit@usf.edu + Ananth Y Grama, ayg@cs.purdue.edu + + Please cite the related publication: + H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama, + "Parallel Reactive Molecular Dynamics: Numerical Methods and + Algorithmic Techniques", Parallel Computing, in press. + + This program is free software; you can redistribute it and/or + modify it under the terms of the GNU General Public License as + published by the Free Software Foundation; either version 2 of + the License, or (at your option) any later version. + + This program is distributed in the hope that it will be useful, + but WITHOUT ANY WARRANTY; without even the implied warranty of + MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. + See the GNU General Public License for more details: + . + ----------------------------------------------------------------------*/ + +#include "reaxff_api.h" + +#include + +#include "pair.h" + +namespace ReaxFF { + void Hydrogen_Bonds(reax_system *system, simulation_data *data, storage *workspace, reax_list **lists) + { + int i, j, k, pi, pk; + int type_i, type_j, type_k; + int start_j, end_j, hb_start_j, hb_end_j; + int hblist[MAX_BONDS]; + int itr, top; + int num_hb_intrs = 0; + double r_jk, theta, cos_theta, sin_xhz4, cos_xhz1, sin_theta2; + double e_hb, exp_hb2, exp_hb3, CEhb1, CEhb2, CEhb3; + rvec dcos_theta_di, dcos_theta_dj, dcos_theta_dk; + rvec dvec_jk; + hbond_parameters *hbp; + bond_order_data *bo_ij; + bond_data *pbond_ij; + far_neighbor_data *nbr_jk; + reax_list *bonds, *hbonds; + bond_data *bond_list; + hbond_data *hbond_list; + + // tally variables + double fi_tmp[3], fk_tmp[3], delij[3], delkj[3]; + + bonds = (*lists) + BONDS; + bond_list = bonds->select.bond_list; + hbonds = (*lists) + HBONDS; + hbond_list = hbonds->select.hbond_list; + + for (j = 0; j < system->n; ++j) + if (system->reax_param.sbp[system->my_atoms[j].type].p_hbond == 1) { + type_j = system->my_atoms[j].type; + start_j = Start_Index(j, bonds); + end_j = End_Index(j, bonds); + hb_start_j = Start_Index(system->my_atoms[j].Hindex, hbonds); + hb_end_j = End_Index(system->my_atoms[j].Hindex, hbonds); + if (type_j < 0) continue; + + top = 0; + for (pi = start_j; pi < end_j; ++pi) { + pbond_ij = &(bond_list[pi]); + i = pbond_ij->nbr; + type_i = system->my_atoms[i].type; + if (type_i < 0) continue; + bo_ij = &(pbond_ij->bo_data); + + if (system->reax_param.sbp[type_i].p_hbond == 2 && + bo_ij->BO >= HB_THRESHOLD) + hblist[top++] = pi; + } + + for (pk = hb_start_j; pk < hb_end_j; ++pk) { + /* set k's varibles */ + k = hbond_list[pk].nbr; + type_k = system->my_atoms[k].type; + if (type_k < 0) continue; + nbr_jk = hbond_list[pk].ptr; + r_jk = nbr_jk->d; + rvec_Scale(dvec_jk, hbond_list[pk].scl, nbr_jk->dvec); + + for (itr = 0; itr < top; ++itr) { + pi = hblist[itr]; + pbond_ij = &(bonds->select.bond_list[pi]); + i = pbond_ij->nbr; + + if (system->my_atoms[i].orig_id != system->my_atoms[k].orig_id) { + bo_ij = &(pbond_ij->bo_data); + type_i = system->my_atoms[i].type; + if (type_i < 0) continue; + hbp = &(system->reax_param.hbp[type_i][type_j][type_k]); + if (hbp->r0_hb <= 0.0) continue; + ++num_hb_intrs; + + Calculate_Theta(pbond_ij->dvec, pbond_ij->d, dvec_jk, r_jk, + &theta, &cos_theta); + /* the derivative of cos(theta) */ + Calculate_dCos_Theta(pbond_ij->dvec, pbond_ij->d, dvec_jk, r_jk, + &dcos_theta_di, &dcos_theta_dj, + &dcos_theta_dk); + + /* hyrogen bond energy*/ + sin_theta2 = sin(theta/2.0); + sin_xhz4 = SQR(sin_theta2); + sin_xhz4 *= sin_xhz4; + cos_xhz1 = (1.0 - cos_theta); + exp_hb2 = exp(-hbp->p_hb2 * bo_ij->BO); + exp_hb3 = exp(-hbp->p_hb3 * (hbp->r0_hb / r_jk + + r_jk / hbp->r0_hb - 2.0)); + + data->my_en.e_hb += e_hb = + hbp->p_hb1 * (1.0 - exp_hb2) * exp_hb3 * sin_xhz4; + + CEhb1 = hbp->p_hb1 * hbp->p_hb2 * exp_hb2 * exp_hb3 * sin_xhz4; + CEhb2 = -hbp->p_hb1/2.0 * (1.0 - exp_hb2) * exp_hb3 * cos_xhz1; + CEhb3 = -hbp->p_hb3 * + (-hbp->r0_hb / SQR(r_jk) + 1.0 / hbp->r0_hb) * e_hb; + + /* hydrogen bond forces */ + bo_ij->Cdbo += CEhb1; // dbo term + + // dcos terms + rvec_ScaledAdd(workspace->f[i], +CEhb2, dcos_theta_di); + rvec_ScaledAdd(workspace->f[j], +CEhb2, dcos_theta_dj); + rvec_ScaledAdd(workspace->f[k], +CEhb2, dcos_theta_dk); + // dr terms + rvec_ScaledAdd(workspace->f[j], -CEhb3/r_jk, dvec_jk); + rvec_ScaledAdd(workspace->f[k], +CEhb3/r_jk, dvec_jk); + + /* tally into per-atom virials */ + if (system->pair_ptr->evflag) { + rvec_ScaledSum(delij, 1., system->my_atoms[j].x, + -1., system->my_atoms[i].x); + rvec_ScaledSum(delkj, 1., system->my_atoms[j].x, + -1., system->my_atoms[k].x); + + rvec_Scale(fi_tmp, CEhb2, dcos_theta_di); + rvec_Scale(fk_tmp, CEhb2, dcos_theta_dk); + rvec_ScaledAdd(fk_tmp, CEhb3/r_jk, dvec_jk); + + system->pair_ptr->ev_tally3(i,j,k,e_hb,0.0,fi_tmp,fk_tmp,delij,delkj); + } + } + } + } + } + } +} diff --git a/src/REAXFF/reaxff_init_md.cpp b/src/REAXFF/reaxff_init_md.cpp new file mode 100644 index 0000000000..268af75358 --- /dev/null +++ b/src/REAXFF/reaxff_init_md.cpp @@ -0,0 +1,177 @@ +// clang-format off +/*---------------------------------------------------------------------- + PuReMD - Purdue ReaxFF Molecular Dynamics Program + + Copyright (2010) Purdue University + + Contributing authors: + H. M. Aktulga, J. Fogarty, S. Pandit, A. Grama + Corresponding author: + Hasan Metin Aktulga, Michigan State University, hma@cse.msu.edu + + Please cite the related publication: + H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama, + "Parallel Reactive Molecular Dynamics: Numerical Methods and + Algorithmic Techniques", Parallel Computing, 38 (4-5), 245-259 + + This program is free software; you can redistribute it and/or + modify it under the terms of the GNU General Public License as + published by the Free Software Foundation; either version 2 of + the License, or (at your option) any later version. + + This program is distributed in the hope that it will be useful, + but WITHOUT ANY WARRANTY; without even the implied warranty of + MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. + See the GNU General Public License for more details: + . + ----------------------------------------------------------------------*/ + +#include "reaxff_api.h" + +#include "error.h" + +#include +#include +#include +#include + +namespace ReaxFF { + + void Init_System(reax_system *system, control_params *control) + { + int i; + reax_atom *atom; + + int mincap = system->mincap; + double safezone = system->safezone; + double saferzone = system->saferzone; + + // determine the local and total capacity + + system->local_cap = MAX((int)(system->n * safezone), mincap); + system->total_cap = MAX((int)(system->N * safezone), mincap); + + /* estimate numH and Hcap */ + system->numH = 0; + if (control->hbond_cut > 0) + for (i = 0; i < system->n; ++i) { + atom = &(system->my_atoms[i]); + if (system->reax_param.sbp[atom->type].p_hbond == 1 && atom->type >= 0) + atom->Hindex = system->numH++; + else atom->Hindex = -1; + } + system->Hcap = (int)(MAX(system->numH * saferzone, mincap)); + } + + void Init_Simulation_Data(simulation_data *data) + { + Reset_Simulation_Data(data); + data->step = 0; + } + + static void Init_Taper(control_params *control, storage *workspace) + { + double d1, d7; + double swa, swa2, swa3; + double swb, swb2, swb3; + LAMMPS_NS::Error *error = control->error_ptr; + + swa = control->nonb_low; + swb = control->nonb_cut; + + if (fabs(swa) > 0.01 && control->me == 0) + error->warning(FLERR, "Non-zero lower Taper-radius cutoff"); + + if (swb < 0) { + error->all(FLERR,"Negative upper Taper-radius cutoff"); + } + else if (swb < 5 && control->me == 0) + error->warning(FLERR,fmt::format("Warning: very low Taper-radius cutoff: " + "{}\n", swb)); + d1 = swb - swa; + d7 = pow(d1, 7.0); + swa2 = SQR(swa); + swa3 = CUBE(swa); + swb2 = SQR(swb); + swb3 = CUBE(swb); + + workspace->Tap[7] = 20.0 / d7; + workspace->Tap[6] = -70.0 * (swa + swb) / d7; + workspace->Tap[5] = 84.0 * (swa2 + 3.0*swa*swb + swb2) / d7; + workspace->Tap[4] = -35.0 * (swa3 + 9.0*swa2*swb + 9.0*swa*swb2 + swb3) / d7; + workspace->Tap[3] = 140.0 * (swa3*swb + 3.0*swa2*swb2 + swa*swb3) / d7; + workspace->Tap[2] =-210.0 * (swa3*swb2 + swa2*swb3) / d7; + workspace->Tap[1] = 140.0 * swa3 * swb3 / d7; + workspace->Tap[0] = (-35.0*swa3*swb2*swb2 + 21.0*swa2*swb3*swb2 - + 7.0*swa*swb3*swb3 + swb3*swb3*swb) / d7; + } + + void Init_Workspace(reax_system *system, control_params *control, storage *workspace) + { + Allocate_Workspace(control, workspace,system->total_cap); + + memset(&(workspace->realloc), 0, sizeof(reallocate_data)); + Reset_Workspace(system, workspace); + + /* Initialize the Taper function */ + Init_Taper(control, workspace); + } + + static void Init_Lists(reax_system *system, control_params *control, reax_list **lists) + { + int i, total_hbonds, total_bonds, bond_cap, num_3body, cap_3body, Htop; + int *hb_top, *bond_top; + + int mincap = system->mincap; + double safezone = system->safezone; + double saferzone = system->saferzone; + + bond_top = (int*) calloc(system->total_cap, sizeof(int)); + hb_top = (int*) calloc(system->local_cap, sizeof(int)); + Estimate_Storages(system, control, lists, + &Htop, hb_top, bond_top, &num_3body); + + if (control->hbond_cut > 0) { + /* init H indexes */ + total_hbonds = 0; + for (i = 0; i < system->n; ++i) { + system->my_atoms[i].num_hbonds = hb_top[i]; + total_hbonds += hb_top[i]; + } + total_hbonds = (int)(MAX(total_hbonds*saferzone,mincap*system->minhbonds)); + + Make_List(system->Hcap, total_hbonds, TYP_HBOND,*lists+HBONDS); + (*lists+HBONDS)->error_ptr = system->error_ptr; + } + + total_bonds = 0; + for (i = 0; i < system->N; ++i) { + system->my_atoms[i].num_bonds = bond_top[i]; + total_bonds += bond_top[i]; + } + bond_cap = (int)(MAX(total_bonds*safezone, mincap*MIN_BONDS)); + + Make_List(system->total_cap, bond_cap, TYP_BOND,*lists+BONDS); + (*lists+BONDS)->error_ptr = system->error_ptr; + + /* 3bodies list */ + cap_3body = (int)(MAX(num_3body*safezone, MIN_3BODIES)); + Make_List(bond_cap, cap_3body, TYP_THREE_BODY,*lists+THREE_BODIES); + (*lists+THREE_BODIES)->error_ptr = system->error_ptr; + + free(hb_top); + free(bond_top); + } + + void Initialize(reax_system *system, control_params *control, + simulation_data *data, storage *workspace, + reax_list **lists, MPI_Comm world) + { + Init_System(system,control); + Init_Simulation_Data(data); + Init_Workspace(system,control,workspace); + Init_Lists(system,control,lists); + if (control->tabulate) + Init_Lookup_Tables(system,control,workspace,world); + } +} diff --git a/src/REAXFF/reaxff_inline.h b/src/REAXFF/reaxff_inline.h new file mode 100644 index 0000000000..a53ab4bb05 --- /dev/null +++ b/src/REAXFF/reaxff_inline.h @@ -0,0 +1,88 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/ Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing author: Hasan Metin Aktulga, Purdue University + (now at Lawrence Berkeley National Laboratory, hmaktulga@lbl.gov) + + Heavily modified and adapted for LAMMPS by the LAMMPS developers. +------------------------------------------------------------------------- */ + +#ifndef LMP_REAXFF_INLINE_H +#define LMP_REAXFF_INLINE_H + +#include "accelerator_kokkos.h" // for LAMMPS_INLINE + +namespace ReaxFF +{ + struct LR_data + { + double H; + double e_vdW, CEvd; + double e_ele, CEclmb; + + LAMMPS_INLINE + LR_data() {} + + LAMMPS_INLINE + void operator = (const LR_data& rhs) { + H = rhs.H; + e_vdW = rhs.e_vdW; + CEvd = rhs.CEvd; + e_ele = rhs.e_ele; + CEclmb = rhs.CEclmb; + } + LAMMPS_INLINE + void operator = (const LR_data& rhs) volatile { + H = rhs.H; + e_vdW = rhs.e_vdW; + CEvd = rhs.CEvd; + e_ele = rhs.e_ele; + CEclmb = rhs.CEclmb; + } + }; + + struct cubic_spline_coef + { + double a, b, c, d; + + LAMMPS_INLINE + cubic_spline_coef() {} + + LAMMPS_INLINE + cubic_spline_coef(const cubic_spline_coef &_c) { + a = _c.a; + b = _c.b; + c = _c.c; + d = _c.d; + } + + LAMMPS_INLINE + void operator=(const cubic_spline_coef &rhs) { + a = rhs.a; + b = rhs.b; + c = rhs.c; + d = rhs.d; + } + + LAMMPS_INLINE + void operator=(const cubic_spline_coef &rhs) volatile { + a = rhs.a; + b = rhs.b; + c = rhs.c; + d = rhs.d; + } + }; +} + +#endif diff --git a/src/REAXFF/reaxff_list.cpp b/src/REAXFF/reaxff_list.cpp new file mode 100644 index 0000000000..79d96bb9d9 --- /dev/null +++ b/src/REAXFF/reaxff_list.cpp @@ -0,0 +1,113 @@ +// clang-format off +/*---------------------------------------------------------------------- + PuReMD - Purdue ReaxFF Molecular Dynamics Program + + Copyright (2010) Purdue University + Hasan Metin Aktulga, hmaktulga@lbl.gov + Joseph Fogarty, jcfogart@mail.usf.edu + Sagar Pandit, pandit@usf.edu + Ananth Y Grama, ayg@cs.purdue.edu + + Please cite the related publication: + H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama, + "Parallel Reactive Molecular Dynamics: Numerical Methods and + Algorithmic Techniques", Parallel Computing, in press. + + This program is free software; you can redistribute it and/or + modify it under the terms of the GNU General Public License as + published by the Free Software Foundation; either version 2 of + the License, or (at your option) any later version. + + This program is distributed in the hope that it will be useful, + but WITHOUT ANY WARRANTY; without even the implied warranty of + MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. + See the GNU General Public License for more details: + . + ----------------------------------------------------------------------*/ + +#include "reaxff_api.h" + +#include "error.h" + +namespace ReaxFF { + + /************* allocate list space ******************/ + void Make_List(int n, int num_intrs, int type, reax_list *l) + { + l->allocated = 1; + + l->n = n; + l->num_intrs = num_intrs; + + if (l->index) sfree(l->error_ptr, l->index, "list:index"); + if (l->end_index) sfree(l->error_ptr, l->end_index, "list:end_index"); + l->index = (int*) smalloc(l->error_ptr, n * sizeof(int), "list:index"); + l->end_index = (int*) smalloc(l->error_ptr, n * sizeof(int), "list:end_index"); + + l->type = type; + + switch(l->type) { + case TYP_THREE_BODY: + if (l->select.three_body_list) sfree(l->error_ptr, l->select.three_body_list,"list:three_bodies"); + l->select.three_body_list = (three_body_interaction_data*) + smalloc(l->error_ptr, (rc_bigint) num_intrs * sizeof(three_body_interaction_data), + "list:three_bodies"); + break; + + case TYP_BOND: + if (l->select.bond_list) sfree(l->error_ptr, l->select.bond_list,"list:bonds"); + l->select.bond_list = (bond_data*) + smalloc(l->error_ptr, (rc_bigint) num_intrs * sizeof(bond_data), "list:bonds"); + break; + + case TYP_FAR_NEIGHBOR: + if (l->select.far_nbr_list) sfree(l->error_ptr, l->select.far_nbr_list,"list:far_nbrs"); + l->select.far_nbr_list = (far_neighbor_data*) + smalloc(l->error_ptr, (rc_bigint) num_intrs * sizeof(far_neighbor_data), "list:far_nbrs"); + break; + + case TYP_HBOND: + if (l->select.hbond_list) sfree(l->error_ptr, l->select.hbond_list,"list:hbonds"); + l->select.hbond_list = (hbond_data*) + smalloc(l->error_ptr, (rc_bigint) num_intrs * sizeof(hbond_data), "list:hbonds"); + break; + + default: + l->error_ptr->all(FLERR,fmt::format("No list type {} defined", l->type)); + } + } + + void Delete_List(reax_list *l) + { + if (l->allocated == 0) + return; + l->allocated = 0; + + sfree(l->error_ptr, l->index, "list:index"); + sfree(l->error_ptr, l->end_index, "list:end_index"); + l->index = nullptr; + l->end_index = nullptr; + + switch(l->type) { + case TYP_HBOND: + sfree(l->error_ptr, l->select.hbond_list, "list:hbonds"); + l->select.hbond_list = nullptr; + break; + case TYP_FAR_NEIGHBOR: + sfree(l->error_ptr, l->select.far_nbr_list, "list:far_nbrs"); + l->select.far_nbr_list = nullptr; + break; + case TYP_BOND: + sfree(l->error_ptr, l->select.bond_list, "list:bonds"); + l->select.bond_list = nullptr; + break; + case TYP_THREE_BODY: + sfree(l->error_ptr, l->select.three_body_list, "list:three_bodies"); + l->select.three_body_list = nullptr; + break; + + default: + l->error_ptr->all(FLERR,fmt::format("No list type {} defined", l->type)); + } + } +} diff --git a/src/REAXFF/reaxff_lookup.cpp b/src/REAXFF/reaxff_lookup.cpp new file mode 100644 index 0000000000..6471f1e6e2 --- /dev/null +++ b/src/REAXFF/reaxff_lookup.cpp @@ -0,0 +1,291 @@ +// clang-format off +/*---------------------------------------------------------------------- + PuReMD - Purdue ReaxFF Molecular Dynamics Program + + Copyright (2010) Purdue University + Hasan Metin Aktulga, hmaktulga@lbl.gov + Joseph Fogarty, jcfogart@mail.usf.edu + Sagar Pandit, pandit@usf.edu + Ananth Y Grama, ayg@cs.purdue.edu + + Please cite the related publication: + H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama, + "Parallel Reactive Molecular Dynamics: Numerical Methods and + Algorithmic Techniques", Parallel Computing, in press. + + This program is free software; you can redistribute it and/or + modify it under the terms of the GNU General Public License as + published by the Free Software Foundation; either version 2 of + the License, or (at your option) any later version. + + This program is distributed in the hope that it will be useful, + but WITHOUT ANY WARRANTY; without even the implied warranty of + MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. + See the GNU General Public License for more details: + . + ----------------------------------------------------------------------*/ + +#include "reaxff_api.h" + +#include +#include + +namespace ReaxFF { + static void Tridiagonal_Solve(const double *a, const double *b, + double *c, double *d, double *x, unsigned int n) { + int i; + double id; + + c[0] /= b[0]; /* Division by zero risk. */ + d[0] /= b[0]; /* Division by zero would imply a singular matrix. */ + for (i = 1; i < (int)n; i++) { + id = (b[i] - c[i-1] * a[i]); /* Division by zero risk. */ + c[i] /= id; /* Last value calculated is redundant. */ + d[i] = (d[i] - d[i-1] * a[i])/id; + } + + x[n - 1] = d[n - 1]; + for (i = n - 2; i >= 0; i--) + x[i] = d[i] - c[i] * x[i + 1]; + } + + void Natural_Cubic_Spline(LAMMPS_NS::Error* error_ptr, const double *h, const double *f, + cubic_spline_coef *coef, unsigned int n) + { + int i; + double *a, *b, *c, *d, *v; + + /* allocate space for the linear system */ + a = (double*) smalloc(error_ptr, n * sizeof(double), "cubic_spline:a"); + b = (double*) smalloc(error_ptr, n * sizeof(double), "cubic_spline:a"); + c = (double*) smalloc(error_ptr, n * sizeof(double), "cubic_spline:a"); + d = (double*) smalloc(error_ptr, n * sizeof(double), "cubic_spline:a"); + v = (double*) smalloc(error_ptr, n * sizeof(double), "cubic_spline:a"); + + /* build the linear system */ + a[0] = a[1] = a[n-1] = 0; + for (i = 2; i < (int)n-1; ++i) + a[i] = h[i-1]; + + b[0] = b[n-1] = 0; + for (i = 1; i < (int)n-1; ++i) + b[i] = 2 * (h[i-1] + h[i]); + + c[0] = c[n-2] = c[n-1] = 0; + for (i = 1; i < (int)n-2; ++i) + c[i] = h[i]; + + d[0] = d[n-1] = 0; + for (i = 1; i < (int)n-1; ++i) + d[i] = 6 * ((f[i+1]-f[i])/h[i] - (f[i]-f[i-1])/h[i-1]); + + v[0] = 0; + v[n-1] = 0; + Tridiagonal_Solve(&(a[1]), &(b[1]), &(c[1]), &(d[1]), &(v[1]), n-2); + + for (i = 1; i < (int)n; ++i) { + coef[i-1].d = (v[i] - v[i-1]) / (6*h[i-1]); + coef[i-1].c = v[i]/2; + coef[i-1].b = (f[i]-f[i-1])/h[i-1] + h[i-1]*(2*v[i] + v[i-1])/6; + coef[i-1].a = f[i]; + } + + sfree(error_ptr, a, "cubic_spline:a"); + sfree(error_ptr, b, "cubic_spline:b"); + sfree(error_ptr, c, "cubic_spline:c"); + sfree(error_ptr, d, "cubic_spline:d"); + sfree(error_ptr, v, "cubic_spline:v"); + } + + void Complete_Cubic_Spline(LAMMPS_NS::Error* error_ptr, const double *h, + const double *f, double v0, double vlast, + cubic_spline_coef *coef, unsigned int n) + { + int i; + double *a, *b, *c, *d, *v; + + /* allocate space for the linear system */ + a = (double*) smalloc(error_ptr, n * sizeof(double), "cubic_spline:a"); + b = (double*) smalloc(error_ptr, n * sizeof(double), "cubic_spline:a"); + c = (double*) smalloc(error_ptr, n * sizeof(double), "cubic_spline:a"); + d = (double*) smalloc(error_ptr, n * sizeof(double), "cubic_spline:a"); + v = (double*) smalloc(error_ptr, n * sizeof(double), "cubic_spline:a"); + + /* build the linear system */ + a[0] = 0; + for (i = 1; i < (int)n; ++i) + a[i] = h[i-1]; + + b[0] = 2*h[0]; + for (i = 1; i < (int)n; ++i) + b[i] = 2 * (h[i-1] + h[i]); + + c[n-1] = 0; + for (i = 0; i < (int)n-1; ++i) + c[i] = h[i]; + + d[0] = 6 * (f[1]-f[0])/h[0] - 6 * v0; + d[n-1] = 6 * vlast - 6 * (f[n-1]-f[n-2]/h[n-2]); + for (i = 1; i < (int)n-1; ++i) + d[i] = 6 * ((f[i+1]-f[i])/h[i] - (f[i]-f[i-1])/h[i-1]); + + Tridiagonal_Solve(&(a[0]), &(b[0]), &(c[0]), &(d[0]), &(v[0]), n); + + for (i = 1; i < (int)n; ++i) { + coef[i-1].d = (v[i] - v[i-1]) / (6*h[i-1]); + coef[i-1].c = v[i]/2; + coef[i-1].b = (f[i]-f[i-1])/h[i-1] + h[i-1]*(2*v[i] + v[i-1])/6; + coef[i-1].a = f[i]; + } + + sfree(error_ptr, a, "cubic_spline:a"); + sfree(error_ptr, b, "cubic_spline:b"); + sfree(error_ptr, c, "cubic_spline:c"); + sfree(error_ptr, d, "cubic_spline:d"); + sfree(error_ptr, v, "cubic_spline:v"); + } + + void Init_Lookup_Tables(reax_system *system, control_params *control, + storage *workspace, MPI_Comm world) + { + int i, j, r; + double dr; + double *h, *fh, *fvdw, *fele, *fCEvd, *fCEclmb; + double v0_vdw, v0_ele, vlast_vdw, vlast_ele; + LR_lookup_table ** & LR = system->LR; + + /* initializations */ + v0_vdw = 0; + v0_ele = 0; + vlast_vdw = 0; + vlast_ele = 0; + + const int num_atom_types = system->reax_param.num_atom_types; + int *existing_types = new int[num_atom_types]; + int *aggregated = new int[num_atom_types]; + dr = control->nonb_cut / control->tabulate; + h = (double*) + smalloc(system->error_ptr, (control->tabulate+2) * sizeof(double), "lookup:h"); + fh = (double*) + smalloc(system->error_ptr, (control->tabulate+2) * sizeof(double), "lookup:fh"); + fvdw = (double*) + smalloc(system->error_ptr, (control->tabulate+2) * sizeof(double), "lookup:fvdw"); + fCEvd = (double*) + smalloc(system->error_ptr, (control->tabulate+2) * sizeof(double), "lookup:fCEvd"); + fele = (double*) + smalloc(system->error_ptr, (control->tabulate+2) * sizeof(double), "lookup:fele"); + fCEclmb = (double*) + smalloc(system->error_ptr, (control->tabulate+2) * sizeof(double), "lookup:fCEclmb"); + + LR = (LR_lookup_table**) + scalloc(system->error_ptr, num_atom_types, sizeof(LR_lookup_table*), "lookup:LR"); + for (i = 0; i < num_atom_types; ++i) + LR[i] = (LR_lookup_table*) + scalloc(system->error_ptr, num_atom_types, sizeof(LR_lookup_table), "lookup:LR[i]"); + + for (i = 0; i < num_atom_types; ++i) + existing_types[i] = 0; + for (i = 0; i < system->n; ++i) + existing_types[system->my_atoms[i].type] = 1; + + MPI_Allreduce(existing_types, aggregated, num_atom_types, MPI_INT, MPI_SUM, world); + + for (i = 0; i < num_atom_types; ++i) { + if (aggregated[i]) { + for (j = i; j < num_atom_types; ++j) { + if (aggregated[j]) { + LR[i][j].xmin = 0; + LR[i][j].xmax = control->nonb_cut; + LR[i][j].n = control->tabulate + 2; + LR[i][j].dx = dr; + LR[i][j].inv_dx = control->tabulate / control->nonb_cut; + LR[i][j].y = (LR_data*) + smalloc(system->error_ptr, LR[i][j].n * sizeof(LR_data), "lookup:LR[i,j].y"); + LR[i][j].H = (cubic_spline_coef*) + smalloc(system->error_ptr, LR[i][j].n*sizeof(cubic_spline_coef),"lookup:LR[i,j].H"); + LR[i][j].vdW = (cubic_spline_coef*) + smalloc(system->error_ptr, LR[i][j].n*sizeof(cubic_spline_coef),"lookup:LR[i,j].vdW"); + LR[i][j].CEvd = (cubic_spline_coef*) + smalloc(system->error_ptr, LR[i][j].n*sizeof(cubic_spline_coef),"lookup:LR[i,j].CEvd"); + LR[i][j].ele = (cubic_spline_coef*) + smalloc(system->error_ptr, LR[i][j].n*sizeof(cubic_spline_coef),"lookup:LR[i,j].ele"); + LR[i][j].CEclmb = (cubic_spline_coef*) + smalloc(system->error_ptr, LR[i][j].n*sizeof(cubic_spline_coef), + "lookup:LR[i,j].CEclmb"); + + for (r = 1; r <= control->tabulate; ++r) { + LR_vdW_Coulomb(system, workspace, control, i, j, r * dr, &(LR[i][j].y[r])); + h[r] = LR[i][j].dx; + fh[r] = LR[i][j].y[r].H; + fvdw[r] = LR[i][j].y[r].e_vdW; + fCEvd[r] = LR[i][j].y[r].CEvd; + fele[r] = LR[i][j].y[r].e_ele; + fCEclmb[r] = LR[i][j].y[r].CEclmb; + } + + // init the start-end points + h[r] = LR[i][j].dx; + v0_vdw = LR[i][j].y[1].CEvd; + v0_ele = LR[i][j].y[1].CEclmb; + fh[r] = fh[r-1]; + fvdw[r] = fvdw[r-1]; + fCEvd[r] = fCEvd[r-1]; + fele[r] = fele[r-1]; + fCEclmb[r] = fCEclmb[r-1]; + vlast_vdw = fCEvd[r-1]; + vlast_ele = fele[r-1]; + + Natural_Cubic_Spline(control->error_ptr, &h[1], &fh[1], + &(LR[i][j].H[1]), control->tabulate+1); + + Complete_Cubic_Spline(control->error_ptr, &h[1], &fvdw[1], v0_vdw, vlast_vdw, + &(LR[i][j].vdW[1]), control->tabulate+1); + + Natural_Cubic_Spline(control->error_ptr, &h[1], &fCEvd[1], + &(LR[i][j].CEvd[1]), control->tabulate+1); + + Complete_Cubic_Spline(control->error_ptr, &h[1], &fele[1], v0_ele, vlast_ele, + &(LR[i][j].ele[1]), control->tabulate+1); + + Natural_Cubic_Spline(control->error_ptr, &h[1], &fCEclmb[1], + &(LR[i][j].CEclmb[1]), control->tabulate+1); + } else { + LR[i][j].n = 0; + } + } + } + } + free(h); + free(fh); + free(fvdw); + free(fCEvd); + free(fele); + free(fCEclmb); + delete[] existing_types; + delete[] aggregated; + } + + void Deallocate_Lookup_Tables(reax_system *system) + { + int i, j; + int ntypes; + LR_lookup_table ** & LR = system->LR; + + ntypes = system->reax_param.num_atom_types; + + for (i = 0; i < ntypes; ++i) { + for (j = i; j < ntypes; ++j) + if (LR[i][j].n) { + sfree(system->error_ptr, LR[i][j].y, "LR[i,j].y"); + sfree(system->error_ptr, LR[i][j].H, "LR[i,j].H"); + sfree(system->error_ptr, LR[i][j].vdW, "LR[i,j].vdW"); + sfree(system->error_ptr, LR[i][j].CEvd, "LR[i,j].CEvd"); + sfree(system->error_ptr, LR[i][j].ele, "LR[i,j].ele"); + sfree(system->error_ptr, LR[i][j].CEclmb, "LR[i,j].CEclmb"); + } + sfree(system->error_ptr, LR[i], "LR[i]"); + } + sfree(system->error_ptr, LR, "LR"); + } +} + diff --git a/src/REAXFF/reaxc_multi_body.cpp b/src/REAXFF/reaxff_multi_body.cpp similarity index 84% rename from src/REAXFF/reaxc_multi_body.cpp rename to src/REAXFF/reaxff_multi_body.cpp index 778bb1ad41..2390b54474 100644 --- a/src/REAXFF/reaxc_multi_body.cpp +++ b/src/REAXFF/reaxff_multi_body.cpp @@ -25,17 +25,18 @@ . ----------------------------------------------------------------------*/ -#include "reaxc_multi_body.h" +#include "reaxff_api.h" + +#include "pair.h" + #include #include -#include "pair.h" -#include "reaxc_defs.h" -#include "reaxc_list.h" -void Atom_Energy( reax_system *system, control_params *control, - simulation_data *data, storage *workspace, reax_list **lists, - output_controls * /*out_control*/ ) -{ +namespace ReaxFF { + + void Atom_Energy(reax_system *system, control_params *control, + simulation_data *data, storage *workspace, reax_list **lists) + { int i, j, pj, type_i, type_j; double Delta_lpcorr, dfvl; double e_lp, expvd2, inv_expvd2, dElp, CElp, DlpVi; @@ -68,12 +69,12 @@ void Atom_Energy( reax_system *system, control_params *control, /* set the parameter pointer */ type_i = system->my_atoms[i].type; if (type_i < 0) continue; - sbp_i = &(system->reax_param.sbp[ type_i ]); + sbp_i = &(system->reax_param.sbp[type_i]); /* lone-pair Energy */ p_lp2 = sbp_i->p_lp2; - expvd2 = exp( -75 * workspace->Delta_lp[i] ); - inv_expvd2 = 1. / (1. + expvd2 ); + expvd2 = exp(-75 * workspace->Delta_lp[i]); + inv_expvd2 = 1. / (1. + expvd2); numbonds = 0; e_lp = 0.0; @@ -92,8 +93,8 @@ void Atom_Energy( reax_system *system, control_params *control, if (numbonds > 0 || control->enobondsflag) workspace->CdDelta[i] += CElp; // lp - 1st term - /* tally into per-atom energy */ - if (system->pair_ptr->evflag) + /* tally energy into global or per-atom energy accumulators */ + if (system->pair_ptr->eflag_either) system->pair_ptr->ev_tally(i,i,system->n,1,e_lp,0.0,0.0,0.0,0.0,0.0); /* correction for C2 */ @@ -103,9 +104,9 @@ void Atom_Energy( reax_system *system, control_params *control, type_j = system->my_atoms[j].type; if (type_j < 0) continue; - if (!strcmp( system->reax_param.sbp[type_j].name, "C" )) { - twbp = &( system->reax_param.tbp[type_i][type_j]); - bo_ij = &( bonds->select.bond_list[pj].bo_data ); + if (!strcmp(system->reax_param.sbp[type_j].name, "C")) { + twbp = &(system->reax_param.tbp[type_i][type_j]); + bo_ij = &(bonds->select.bond_list[pj].bo_data); Di = workspace->Delta[i]; vov3 = bo_ij->BO - Di - 0.040*pow(Di, 4.); @@ -118,8 +119,8 @@ void Atom_Energy( reax_system *system, control_params *control, bo_ij->Cdbo += deahu2dbo; workspace->CdDelta[i] += deahu2dsbo; - /* tally into per-atom energy */ - if (system->pair_ptr->evflag) + /* tally energy into global or per-atom energy accumulators */ + if (system->pair_ptr->eflag_either) system->pair_ptr->ev_tally(i,j,system->n,1,e_lph,0.0,0.0,0.0,0.0,0.0); } @@ -127,11 +128,10 @@ void Atom_Energy( reax_system *system, control_params *control, } } - for (i = 0; i < system->n; ++i) { type_i = system->my_atoms[i].type; if (type_i < 0) continue; - sbp_i = &(system->reax_param.sbp[ type_i ]); + sbp_i = &(system->reax_param.sbp[type_i]); /* over-coordination energy */ if (sbp_i->mass > 21.0) @@ -145,20 +145,20 @@ void Atom_Energy( reax_system *system, control_params *control, type_j = system->my_atoms[j].type; if (type_j < 0) continue; bo_ij = &(bonds->select.bond_list[pj].bo_data); - twbp = &(system->reax_param.tbp[ type_i ][ type_j ]); + twbp = &(system->reax_param.tbp[type_i][type_j]); sum_ovun1 += twbp->p_ovun1 * twbp->De_s * bo_ij->BO; sum_ovun2 += (workspace->Delta[j] - dfvl*workspace->Delta_lp_temp[j])* - ( bo_ij->BO_pi + bo_ij->BO_pi2 ); + (bo_ij->BO_pi + bo_ij->BO_pi2); } - exp_ovun1 = p_ovun3 * exp( p_ovun4 * sum_ovun2 ); + exp_ovun1 = p_ovun3 * exp(p_ovun4 * sum_ovun2); inv_exp_ovun1 = 1.0 / (1 + exp_ovun1); Delta_lpcorr = workspace->Delta[i] - (dfvl * workspace->Delta_lp_temp[i]) * inv_exp_ovun1; - exp_ovun2 = exp( p_ovun2 * Delta_lpcorr ); + exp_ovun2 = exp(p_ovun2 * Delta_lpcorr); inv_exp_ovun2 = 1.0 / (1.0 + exp_ovun2); DlpVi = 1.0 / (Delta_lpcorr + sbp_i->valency + 1e-8); @@ -167,9 +167,9 @@ void Atom_Energy( reax_system *system, control_params *control, data->my_en.e_ov += e_ov = sum_ovun1 * CEover1; CEover2 = sum_ovun1 * DlpVi * inv_exp_ovun2 * - (1.0 - Delta_lpcorr * ( DlpVi + p_ovun2 * exp_ovun2 * inv_exp_ovun2 )); + (1.0 - Delta_lpcorr * (DlpVi + p_ovun2 * exp_ovun2 * inv_exp_ovun2)); - CEover3 = CEover2 * (1.0 - dfvl * workspace->dDelta_lp[i] * inv_exp_ovun1 ); + CEover3 = CEover2 * (1.0 - dfvl * workspace->dDelta_lp[i] * inv_exp_ovun1); CEover4 = CEover2 * (dfvl * workspace->Delta_lp_temp[i]) * p_ovun4 * exp_ovun1 * SQR(inv_exp_ovun1); @@ -180,7 +180,7 @@ void Atom_Energy( reax_system *system, control_params *control, p_ovun5 = sbp_i->p_ovun5; exp_ovun2n = 1.0 / exp_ovun2; - exp_ovun6 = exp( p_ovun6 * Delta_lpcorr ); + exp_ovun6 = exp(p_ovun6 * Delta_lpcorr); exp_ovun8 = p_ovun7 * exp(p_ovun8 * sum_ovun2); inv_exp_ovun2n = 1.0 / (1.0 + exp_ovun2n); inv_exp_ovun8 = 1.0 / (1.0 + exp_ovun8); @@ -195,15 +195,15 @@ void Atom_Energy( reax_system *system, control_params *control, -p_ovun5 * (1.0 - exp_ovun6) * inv_exp_ovun2n * inv_exp_ovun8; CEunder1 = inv_exp_ovun2n * - ( p_ovun5 * p_ovun6 * exp_ovun6 * inv_exp_ovun8 + - p_ovun2 * e_un * exp_ovun2n ); + (p_ovun5 * p_ovun6 * exp_ovun6 * inv_exp_ovun8 + + p_ovun2 * e_un * exp_ovun2n); CEunder2 = -e_un * p_ovun8 * exp_ovun8 * inv_exp_ovun8; CEunder3 = CEunder1 * (1.0 - dfvl*workspace->dDelta_lp[i]*inv_exp_ovun1); CEunder4 = CEunder1 * (dfvl*workspace->Delta_lp_temp[i]) * p_ovun4 * exp_ovun1 * SQR(inv_exp_ovun1) + CEunder2; - /* tally into per-atom energy */ - if (system->pair_ptr->evflag) { + /* tally energy into global or per-atom energy accumulators */ + if (system->pair_ptr->eflag_either) { eng_tmp = e_ov; if (numbonds > 0 || control->enobondsflag) eng_tmp += e_un; @@ -219,10 +219,9 @@ void Atom_Energy( reax_system *system, control_params *control, pbond = &(bonds->select.bond_list[pj]); j = pbond->nbr; bo_ij = &(pbond->bo_data); - twbp = &(system->reax_param.tbp[ system->my_atoms[i].type ] + twbp = &(system->reax_param.tbp[system->my_atoms[i].type] [system->my_atoms[pbond->nbr].type]); - bo_ij->Cdbo += CEover1 * twbp->p_ovun1 * twbp->De_s;// OvCoor-1st workspace->CdDelta[j] += CEover4 * (1.0 - dfvl*workspace->dDelta_lp[j]) * (bo_ij->BO_pi + bo_ij->BO_pi2); // OvCoor-3a @@ -231,15 +230,13 @@ void Atom_Energy( reax_system *system, control_params *control, bo_ij->Cdbopi2 += CEover4 * (workspace->Delta[j] - dfvl*workspace->Delta_lp_temp[j]); // OvCoor-3b - workspace->CdDelta[j] += CEunder4 * (1.0 - dfvl*workspace->dDelta_lp[j]) * (bo_ij->BO_pi + bo_ij->BO_pi2); // UnCoor - 2a bo_ij->Cdbopi += CEunder4 * (workspace->Delta[j] - dfvl*workspace->Delta_lp_temp[j]); // UnCoor-2b bo_ij->Cdbopi2 += CEunder4 * (workspace->Delta[j] - dfvl*workspace->Delta_lp_temp[j]); // UnCoor-2b - } - } } +} diff --git a/src/REAXFF/reaxff_nonbonded.cpp b/src/REAXFF/reaxff_nonbonded.cpp new file mode 100644 index 0000000000..8a1e41da29 --- /dev/null +++ b/src/REAXFF/reaxff_nonbonded.cpp @@ -0,0 +1,407 @@ +// clang-format off +/*---------------------------------------------------------------------- + PuReMD - Purdue ReaxFF Molecular Dynamics Program + + Copyright (2010) Purdue University + Hasan Metin Aktulga, hmaktulga@lbl.gov + Joseph Fogarty, jcfogart@mail.usf.edu + Sagar Pandit, pandit@usf.edu + Ananth Y Grama, ayg@cs.purdue.edu + + Please cite the related publication: + H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama, + "Parallel Reactive Molecular Dynamics: Numerical Methods and + Algorithmic Techniques", Parallel Computing, in press. + + This program is free software; you can redistribute it and/or + modify it under the terms of the GNU General Public License as + published by the Free Software Foundation; either version 2 of + the License, or (at your option) any later version. + + This program is distributed in the hope that it will be useful, + but WITHOUT ANY WARRANTY; without even the implied warranty of + MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. + See the GNU General Public License for more details: + . + ----------------------------------------------------------------------*/ + +#include "reaxff_api.h" + +#include "pair.h" + +#include + +namespace ReaxFF { + void Compute_Polarization_Energy(reax_system *system, simulation_data *data) + { + int i, type_i; + double q, en_tmp; + + data->my_en.e_pol = 0.0; + for (i = 0; i < system->n; i++) { + type_i = system->my_atoms[i].type; + if (type_i < 0) continue; + q = system->my_atoms[i].q; + + en_tmp = KCALpMOL_to_EV * (system->reax_param.sbp[type_i].chi * q + + (system->reax_param.sbp[type_i].eta / 2.) * SQR(q)); + data->my_en.e_pol += en_tmp; + + /* tally energy into global or per-atom energy accumulators */ + if (system->pair_ptr->eflag_either) + system->pair_ptr->ev_tally(i,i,system->n,1,0.0,en_tmp,0.0,0.0,0.0,0.0); + } + } + + void vdW_Coulomb_Energy(reax_system *system, control_params *control, + simulation_data *data, storage *workspace, + reax_list **lists) + { + int i, j, pj, natoms; + int start_i, end_i, flag; + rc_tagint orig_i, orig_j; + double p_vdW1, p_vdW1i; + double powr_vdW1, powgi_vdW1; + double tmp, r_ij, fn13, exp1, exp2; + double Tap, dTap, dfn13, CEvd, CEclmb, de_core; + double dr3gamij_1, dr3gamij_3; + double e_ele, e_vdW, e_core, SMALL = 0.0001; + double e_lg, de_lg, r_ij5, r_ij6, re6; + two_body_parameters *twbp; + far_neighbor_data *nbr_pj; + reax_list *far_nbrs; + + // Tallying variables: + double pe_vdw, f_tmp, delij[3]; + + natoms = system->n; + far_nbrs = (*lists) + FAR_NBRS; + p_vdW1 = system->reax_param.gp.l[28]; + p_vdW1i = 1.0 / p_vdW1; + e_core = 0; + e_vdW = 0; + e_lg = de_lg = 0.0; + + for (i = 0; i < natoms; ++i) { + if (system->my_atoms[i].type < 0) continue; + start_i = Start_Index(i, far_nbrs); + end_i = End_Index(i, far_nbrs); + orig_i = system->my_atoms[i].orig_id; + + for (pj = start_i; pj < end_i; ++pj) { + nbr_pj = &(far_nbrs->select.far_nbr_list[pj]); + j = nbr_pj->nbr; + if (system->my_atoms[j].type < 0) continue; + orig_j = system->my_atoms[j].orig_id; + + flag = 0; + if (nbr_pj->d <= control->nonb_cut) { + if (j < natoms) flag = 1; + else if (orig_i < orig_j) flag = 1; + else if (orig_i == orig_j) { + if (nbr_pj->dvec[2] > SMALL) flag = 1; + else if (fabs(nbr_pj->dvec[2]) < SMALL) { + if (nbr_pj->dvec[1] > SMALL) flag = 1; + else if (fabs(nbr_pj->dvec[1]) < SMALL && nbr_pj->dvec[0] > SMALL) + flag = 1; + } + } + } + + if (flag) { + + r_ij = nbr_pj->d; + twbp = &(system->reax_param.tbp[system->my_atoms[i].type] + [system->my_atoms[j].type]); + + Tap = workspace->Tap[7] * r_ij + workspace->Tap[6]; + Tap = Tap * r_ij + workspace->Tap[5]; + Tap = Tap * r_ij + workspace->Tap[4]; + Tap = Tap * r_ij + workspace->Tap[3]; + Tap = Tap * r_ij + workspace->Tap[2]; + Tap = Tap * r_ij + workspace->Tap[1]; + Tap = Tap * r_ij + workspace->Tap[0]; + + dTap = 7*workspace->Tap[7] * r_ij + 6*workspace->Tap[6]; + dTap = dTap * r_ij + 5*workspace->Tap[5]; + dTap = dTap * r_ij + 4*workspace->Tap[4]; + dTap = dTap * r_ij + 3*workspace->Tap[3]; + dTap = dTap * r_ij + 2*workspace->Tap[2]; + dTap += workspace->Tap[1]/r_ij; + + /*vdWaals Calculations*/ + if (system->reax_param.gp.vdw_type==1 || system->reax_param.gp.vdw_type==3) + { // shielding + powr_vdW1 = pow(r_ij, p_vdW1); + powgi_vdW1 = pow(1.0 / twbp->gamma_w, p_vdW1); + + fn13 = pow(powr_vdW1 + powgi_vdW1, p_vdW1i); + exp1 = exp(twbp->alpha * (1.0 - fn13 / twbp->r_vdW)); + exp2 = exp(0.5 * twbp->alpha * (1.0 - fn13 / twbp->r_vdW)); + + e_vdW = twbp->D * (exp1 - 2.0 * exp2); + data->my_en.e_vdW += Tap * e_vdW; + + dfn13 = pow(powr_vdW1 + powgi_vdW1, p_vdW1i - 1.0) * + pow(r_ij, p_vdW1 - 2.0); + + CEvd = dTap * e_vdW - + Tap * twbp->D * (twbp->alpha / twbp->r_vdW) * (exp1 - exp2) * dfn13; + } else { // no shielding + exp1 = exp(twbp->alpha * (1.0 - r_ij / twbp->r_vdW)); + exp2 = exp(0.5 * twbp->alpha * (1.0 - r_ij / twbp->r_vdW)); + + e_vdW = twbp->D * (exp1 - 2.0 * exp2); + data->my_en.e_vdW += Tap * e_vdW; + + CEvd = dTap * e_vdW - + Tap * twbp->D * (twbp->alpha / twbp->r_vdW) * (exp1 - exp2) / r_ij; + } + + if (system->reax_param.gp.vdw_type==2 || system->reax_param.gp.vdw_type==3) + { // inner wall + e_core = twbp->ecore * exp(twbp->acore * (1.0-(r_ij/twbp->rcore))); + data->my_en.e_vdW += Tap * e_core; + + de_core = -(twbp->acore/twbp->rcore) * e_core; + CEvd += dTap * e_core + Tap * de_core / r_ij; + + // lg correction, only if lgvdw is yes + if (control->lgflag) { + r_ij5 = pow(r_ij, 5.0); + r_ij6 = pow(r_ij, 6.0); + re6 = pow(twbp->lgre, 6.0); + e_lg = -(twbp->lgcij/(r_ij6 + re6)); + data->my_en.e_vdW += Tap * e_lg; + + de_lg = -6.0 * e_lg * r_ij5 / (r_ij6 + re6) ; + CEvd += dTap * e_lg + Tap * de_lg / r_ij; + } + + } + + /*Coulomb Calculations*/ + dr3gamij_1 = (r_ij * r_ij * r_ij + twbp->gamma); + dr3gamij_3 = pow(dr3gamij_1 , 0.33333333333333); + + tmp = Tap / dr3gamij_3; + data->my_en.e_ele += e_ele = + C_ele * system->my_atoms[i].q * system->my_atoms[j].q * tmp; + + CEclmb = C_ele * system->my_atoms[i].q * system->my_atoms[j].q * + (dTap - Tap * r_ij / dr3gamij_1) / dr3gamij_3; + + /* tally into per-atom energy */ + if (system->pair_ptr->evflag) { + pe_vdw = Tap * (e_vdW + e_core + e_lg); + rvec_ScaledSum(delij, 1., system->my_atoms[i].x, + -1., system->my_atoms[j].x); + f_tmp = -(CEvd + CEclmb); + system->pair_ptr->ev_tally(i,j,natoms,1,pe_vdw,e_ele, + f_tmp,delij[0],delij[1],delij[2]); + } + + rvec_ScaledAdd(workspace->f[i], -(CEvd + CEclmb), nbr_pj->dvec); + rvec_ScaledAdd(workspace->f[j], +(CEvd + CEclmb), nbr_pj->dvec); + } + } + } + + Compute_Polarization_Energy(system, data); + } + + void Tabulated_vdW_Coulomb_Energy(reax_system *system, control_params *control, + simulation_data *data, storage *workspace, + reax_list **lists) + { + int i, j, pj, r, natoms; + int type_i, type_j, tmin, tmax; + int start_i, end_i, flag; + rc_tagint orig_i, orig_j; + double r_ij, base, dif; + double e_vdW, e_ele; + double CEvd, CEclmb, SMALL = 0.0001; + double f_tmp, delij[3]; + + far_neighbor_data *nbr_pj; + reax_list *far_nbrs; + LR_lookup_table *t; + LR_lookup_table ** & LR = system->LR; + + natoms = system->n; + far_nbrs = (*lists) + FAR_NBRS; + + e_ele = e_vdW = 0; + + for (i = 0; i < natoms; ++i) { + type_i = system->my_atoms[i].type; + if (type_i < 0) continue; + start_i = Start_Index(i,far_nbrs); + end_i = End_Index(i,far_nbrs); + orig_i = system->my_atoms[i].orig_id; + + for (pj = start_i; pj < end_i; ++pj) { + nbr_pj = &(far_nbrs->select.far_nbr_list[pj]); + j = nbr_pj->nbr; + type_j = system->my_atoms[j].type; + if (type_j < 0) continue; + orig_j = system->my_atoms[j].orig_id; + + flag = 0; + if (nbr_pj->d <= control->nonb_cut) { + if (j < natoms) flag = 1; + else if (orig_i < orig_j) flag = 1; + else if (orig_i == orig_j) { + if (nbr_pj->dvec[2] > SMALL) flag = 1; + else if (fabs(nbr_pj->dvec[2]) < SMALL) { + if (nbr_pj->dvec[1] > SMALL) flag = 1; + else if (fabs(nbr_pj->dvec[1]) < SMALL && nbr_pj->dvec[0] > SMALL) + flag = 1; + } + } + } + + if (flag) { + + r_ij = nbr_pj->d; + tmin = MIN(type_i, type_j); + tmax = MAX(type_i, type_j); + t = &(LR[tmin][tmax]); + + /* Cubic Spline Interpolation */ + r = (int)(r_ij * t->inv_dx); + if (r == 0) ++r; + base = (double)(r+1) * t->dx; + dif = r_ij - base; + + e_vdW = ((t->vdW[r].d*dif + t->vdW[r].c)*dif + t->vdW[r].b)*dif + + t->vdW[r].a; + + e_ele = ((t->ele[r].d*dif + t->ele[r].c)*dif + t->ele[r].b)*dif + + t->ele[r].a; + e_ele *= system->my_atoms[i].q * system->my_atoms[j].q; + + data->my_en.e_vdW += e_vdW; + data->my_en.e_ele += e_ele; + + CEvd = ((t->CEvd[r].d*dif + t->CEvd[r].c)*dif + t->CEvd[r].b)*dif + + t->CEvd[r].a; + + CEclmb = ((t->CEclmb[r].d*dif+t->CEclmb[r].c)*dif+t->CEclmb[r].b)*dif + + t->CEclmb[r].a; + CEclmb *= system->my_atoms[i].q * system->my_atoms[j].q; + + /* tally into per-atom energy */ + if (system->pair_ptr->evflag) { + rvec_ScaledSum(delij, 1., system->my_atoms[i].x, + -1., system->my_atoms[j].x); + f_tmp = -(CEvd + CEclmb); + system->pair_ptr->ev_tally(i,j,natoms,1,e_vdW,e_ele, + f_tmp,delij[0],delij[1],delij[2]); + } + + rvec_ScaledAdd(workspace->f[i], -(CEvd + CEclmb), nbr_pj->dvec); + rvec_ScaledAdd(workspace->f[j], +(CEvd + CEclmb), nbr_pj->dvec); + } + } + } + + Compute_Polarization_Energy(system, data); + } + + void LR_vdW_Coulomb(reax_system *system, storage *workspace, + control_params *control, int i, int j, + double r_ij, LR_data *lr) + { + double p_vdW1 = system->reax_param.gp.l[28]; + double p_vdW1i = 1.0 / p_vdW1; + double powr_vdW1, powgi_vdW1; + double tmp, fn13, exp1, exp2; + double Tap, dTap, dfn13; + double dr3gamij_1, dr3gamij_3; + double e_core, de_core; + double e_lg, de_lg, r_ij5, r_ij6, re6; + two_body_parameters *twbp; + + twbp = &(system->reax_param.tbp[i][j]); + e_core = 0; + de_core = 0; + e_lg = de_lg = 0.0; + + /* calculate taper and its derivative */ + Tap = workspace->Tap[7] * r_ij + workspace->Tap[6]; + Tap = Tap * r_ij + workspace->Tap[5]; + Tap = Tap * r_ij + workspace->Tap[4]; + Tap = Tap * r_ij + workspace->Tap[3]; + Tap = Tap * r_ij + workspace->Tap[2]; + Tap = Tap * r_ij + workspace->Tap[1]; + Tap = Tap * r_ij + workspace->Tap[0]; + + dTap = 7*workspace->Tap[7] * r_ij + 6*workspace->Tap[6]; + dTap = dTap * r_ij + 5*workspace->Tap[5]; + dTap = dTap * r_ij + 4*workspace->Tap[4]; + dTap = dTap * r_ij + 3*workspace->Tap[3]; + dTap = dTap * r_ij + 2*workspace->Tap[2]; + dTap += workspace->Tap[1]/r_ij; + + /*vdWaals Calculations*/ + if (system->reax_param.gp.vdw_type==1 || system->reax_param.gp.vdw_type==3) + { // shielding + powr_vdW1 = pow(r_ij, p_vdW1); + powgi_vdW1 = pow(1.0 / twbp->gamma_w, p_vdW1); + + fn13 = pow(powr_vdW1 + powgi_vdW1, p_vdW1i); + exp1 = exp(twbp->alpha * (1.0 - fn13 / twbp->r_vdW)); + exp2 = exp(0.5 * twbp->alpha * (1.0 - fn13 / twbp->r_vdW)); + + lr->e_vdW = Tap * twbp->D * (exp1 - 2.0 * exp2); + + dfn13 = pow(powr_vdW1 + powgi_vdW1, p_vdW1i-1.0) * pow(r_ij, p_vdW1-2.0); + + lr->CEvd = dTap * twbp->D * (exp1 - 2.0 * exp2) - + Tap * twbp->D * (twbp->alpha / twbp->r_vdW) * (exp1 - exp2) * dfn13; + } + else { // no shielding + exp1 = exp(twbp->alpha * (1.0 - r_ij / twbp->r_vdW)); + exp2 = exp(0.5 * twbp->alpha * (1.0 - r_ij / twbp->r_vdW)); + + lr->e_vdW = Tap * twbp->D * (exp1 - 2.0 * exp2); + lr->CEvd = dTap * twbp->D * (exp1 - 2.0 * exp2) - + Tap * twbp->D * (twbp->alpha / twbp->r_vdW) * (exp1 - exp2) / r_ij; + } + + if (system->reax_param.gp.vdw_type==2 || system->reax_param.gp.vdw_type==3) + { // inner wall + e_core = twbp->ecore * exp(twbp->acore * (1.0-(r_ij/twbp->rcore))); + lr->e_vdW += Tap * e_core; + + de_core = -(twbp->acore/twbp->rcore) * e_core; + lr->CEvd += dTap * e_core + Tap * de_core / r_ij; + + // lg correction, only if lgvdw is yes + if (control->lgflag) { + r_ij5 = pow(r_ij, 5.0); + r_ij6 = pow(r_ij, 6.0); + re6 = pow(twbp->lgre, 6.0); + e_lg = -(twbp->lgcij/(r_ij6 + re6)); + lr->e_vdW += Tap * e_lg; + + de_lg = -6.0 * e_lg * r_ij5 / (r_ij6 + re6) ; + lr->CEvd += dTap * e_lg + Tap * de_lg/r_ij; + } + + } + + + /* Coulomb calculations */ + dr3gamij_1 = (r_ij * r_ij * r_ij + twbp->gamma); + dr3gamij_3 = pow(dr3gamij_1 , 0.33333333333333); + + tmp = Tap / dr3gamij_3; + lr->H = EV_to_KCALpMOL * tmp; + lr->e_ele = C_ele * tmp; + + lr->CEclmb = C_ele * (dTap - Tap * r_ij / dr3gamij_1) / dr3gamij_3; + } +} + diff --git a/src/REAXFF/reaxff_reset_tools.cpp b/src/REAXFF/reaxff_reset_tools.cpp new file mode 100644 index 0000000000..30a58e84a5 --- /dev/null +++ b/src/REAXFF/reaxff_reset_tools.cpp @@ -0,0 +1,129 @@ +// clang-format off +/*---------------------------------------------------------------------- + PuReMD - Purdue ReaxFF Molecular Dynamics Program + + Copyright (2010) Purdue University + Hasan Metin Aktulga, hmaktulga@lbl.gov + Joseph Fogarty, jcfogart@mail.usf.edu + Sagar Pandit, pandit@usf.edu + Ananth Y Grama, ayg@cs.purdue.edu + + Please cite the related publication: + H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama, + "Parallel Reactive Molecular Dynamics: Numerical Methods and + Algorithmic Techniques", Parallel Computing, in press. + + This program is free software; you can redistribute it and/or + modify it under the terms of the GNU General Public License as + published by the Free Software Foundation; either version 2 of + the License, or (at your option) any later version. + + This program is distributed in the hope that it will be useful, + but WITHOUT ANY WARRANTY; without even the implied warranty of + MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. + See the GNU General Public License for more details: + . + ----------------------------------------------------------------------*/ + +#include "reaxff_api.h" + +#include "error.h" + +#include +#include + +namespace ReaxFF { + + static void Reset_Atoms(reax_system* system, control_params *control) + { + int i; + reax_atom *atom; + + system->numH = 0; + if (control->hbond_cut > 0) + for (i = 0; i < system->n; ++i) { + atom = &(system->my_atoms[i]); + if (atom->type < 0) continue; + if (system->reax_param.sbp[atom->type].p_hbond == 1) + atom->Hindex = system->numH++; + else atom->Hindex = -1; + } + } + + void Reset_Simulation_Data(simulation_data* data) + { + memset(&data->my_en,0,sizeof(energy_data)); + } + + void Reset_Workspace(reax_system *system, storage *workspace) + { + memset(workspace->total_bond_order, 0, system->total_cap * sizeof(double)); + memset(workspace->dDeltap_self, 0, system->total_cap * sizeof(rvec)); + memset(workspace->CdDelta, 0, system->total_cap * sizeof(double)); + memset(workspace->f, 0, system->total_cap * sizeof(rvec)); + + } + + static void Reset_Neighbor_Lists(reax_system *system, control_params *control, + storage *workspace, reax_list **lists) + { + int i, total_bonds, Hindex, total_hbonds; + reax_list *bonds, *hbonds; + + /* bonds list */ + if (system->N > 0) { + bonds = (*lists) + BONDS; + total_bonds = 0; + + /* reset start-end indexes */ + for (i = 0; i < system->N; ++i) { + Set_Start_Index(i, total_bonds, bonds); + Set_End_Index(i, total_bonds, bonds); + total_bonds += system->my_atoms[i].num_bonds; + } + + /* is reallocation needed? */ + if (total_bonds >= bonds->num_intrs * DANGER_ZONE) { + workspace->realloc.bonds = 1; + if (total_bonds >= bonds->num_intrs) + control->error_ptr->one(FLERR,fmt::format("Not enough space for bonds! " + "total={} allocated={}\n", + total_bonds, bonds->num_intrs)); + } + } + + if (control->hbond_cut > 0 && system->numH > 0) { + hbonds = (*lists) + HBONDS; + total_hbonds = 0; + + /* reset start-end indexes */ + for (i = 0; i < system->n; ++i) { + Hindex = system->my_atoms[i].Hindex; + if (Hindex > -1) { + Set_Start_Index(Hindex, total_hbonds, hbonds); + Set_End_Index(Hindex, total_hbonds, hbonds); + total_hbonds += system->my_atoms[i].num_hbonds; + } + } + + /* is reallocation needed? */ + if (total_hbonds >= hbonds->num_intrs * 0.90/*DANGER_ZONE*/) { + workspace->realloc.hbonds = 1; + if (total_hbonds >= hbonds->num_intrs) + control->error_ptr->one(FLERR,fmt::format("Not enough space for hbonds! " + "total={} allocated={}\n", + total_hbonds, hbonds->num_intrs)); + } + } + } + + + void Reset(reax_system *system, control_params *control, + simulation_data *data, storage *workspace, reax_list **lists) + { + Reset_Atoms(system, control); + Reset_Simulation_Data(data); + Reset_Workspace(system, workspace); + Reset_Neighbor_Lists(system, control, workspace, lists); + } +} diff --git a/src/REAXFF/reaxff_tool_box.cpp b/src/REAXFF/reaxff_tool_box.cpp new file mode 100644 index 0000000000..15ad4b85e3 --- /dev/null +++ b/src/REAXFF/reaxff_tool_box.cpp @@ -0,0 +1,109 @@ +// clang-format off +/*---------------------------------------------------------------------- + PuReMD - Purdue ReaxFF Molecular Dynamics Program + + Copyright (2010) Purdue University + Hasan Metin Aktulga, hmaktulga@lbl.gov + Joseph Fogarty, jcfogart@mail.usf.edu + Sagar Pandit, pandit@usf.edu + Ananth Y Grama, ayg@cs.purdue.edu + + Please cite the related publication: + H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama, + "Parallel Reactive Molecular Dynamics: Numerical Methods and + Algorithmic Techniques", Parallel Computing, in press. + + This program is free software; you can redistribute it and/or + modify it under the terms of the GNU General Public License as + published by the Free Software Foundation; either version 2 of + the License, or (at your option) any later version. + + This program is distributed in the hope that it will be useful, + but WITHOUT ANY WARRANTY; without even the implied warranty of + MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. + See the GNU General Public License for more details: + . + ----------------------------------------------------------------------*/ + +#include "reaxff_api.h" + +#include +#include +#include + +#include "error.h" + +namespace ReaxFF { + + /* safe malloc */ + void *smalloc(LAMMPS_NS::Error *error_ptr, rc_bigint n, const char *name) + { + void *ptr; + + if (n <= 0) { + auto errmsg = fmt::format("Trying to allocate {} bytes for array {}. " + "returning NULL.", n, name); + if (error_ptr) error_ptr->one(FLERR,errmsg); + else fputs(errmsg.c_str(),stderr); + + return nullptr; + } + + ptr = malloc(n); + if (ptr == nullptr) { + auto errmsg = fmt::format("Failed to allocate {} bytes for array {}", + n, name); + if (error_ptr) error_ptr->one(FLERR,errmsg); + else fputs(errmsg.c_str(),stderr); + } + + return ptr; + } + + /* safe calloc */ + void *scalloc(LAMMPS_NS::Error *error_ptr, rc_bigint n, rc_bigint size, const char *name) + { + void *ptr; + + if (n <= 0) { + auto errmsg = fmt::format("Trying to allocate {} elements for array {}. " + "returning NULL.\n", n, name); + if (error_ptr) error_ptr->one(FLERR,errmsg); + else fputs(errmsg.c_str(),stderr); + return nullptr; + } + + if (size <= 0) { + auto errmsg = fmt::format("Elements size for array {} is {}. " + "returning NULL", name, size); + if (error_ptr) error_ptr->one(FLERR,errmsg); + else fputs(errmsg.c_str(),stderr); + return nullptr; + } + + ptr = calloc(n, size); + if (ptr == nullptr) { + auto errmsg = fmt::format("Failed to allocate {} bytes for array {}", + n*size, name); + if (error_ptr) error_ptr->one(FLERR,errmsg); + else fputs(errmsg.c_str(),stderr); + } + + return ptr; + } + + /* safe free */ + void sfree(LAMMPS_NS::Error* error_ptr, void *ptr, const char *name) + { + if (ptr == nullptr) { + auto errmsg = fmt::format("Trying to free the already free()'d pointer {}", + name); + if (error_ptr) error_ptr->one(FLERR,errmsg); + else fputs(errmsg.c_str(),stderr); + return; + } + + free(ptr); + ptr = nullptr; + } +} diff --git a/src/REAXFF/reaxff_torsion_angles.cpp b/src/REAXFF/reaxff_torsion_angles.cpp new file mode 100644 index 0000000000..329f7b8a7a --- /dev/null +++ b/src/REAXFF/reaxff_torsion_angles.cpp @@ -0,0 +1,405 @@ +// clang-format off +/*---------------------------------------------------------------------- + PuReMD - Purdue ReaxFF Molecular Dynamics Program + + Copyright (2010) Purdue University + Hasan Metin Aktulga, hmaktulga@lbl.gov + Joseph Fogarty, jcfogart@mail.usf.edu + Sagar Pandit, pandit@usf.edu + Ananth Y Grama, ayg@cs.purdue.edu + + Please cite the related publication: + H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama, + "Parallel Reactive Molecular Dynamics: Numerical Methods and + Algorithmic Techniques", Parallel Computing, in press. + + This program is free software; you can redistribute it and/or + modify it under the terms of the GNU General Public License as + published by the Free Software Foundation; either version 2 of + the License, or (at your option) any later version. + + This program is distributed in the hope that it will be useful, + but WITHOUT ANY WARRANTY; without even the implied warranty of + MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. + See the GNU General Public License for more details: + . + ----------------------------------------------------------------------*/ + +#include "reaxff_api.h" + +#include "pair.h" + +#include + +#define MIN_SINE 1e-10 + +namespace ReaxFF { + double Calculate_Omega(rvec dvec_ij, double r_ij, rvec dvec_jk, double r_jk, + rvec dvec_kl, double r_kl, rvec dvec_li, double r_li, + three_body_interaction_data *p_ijk, + three_body_interaction_data *p_jkl, + rvec dcos_omega_di, rvec dcos_omega_dj, + rvec dcos_omega_dk, rvec dcos_omega_dl) + { + double unnorm_cos_omega, unnorm_sin_omega, omega; + double sin_ijk, cos_ijk, sin_jkl, cos_jkl; + double htra, htrb, htrc, hthd, hthe, hnra, hnrc, hnhd, hnhe; + double arg, poem, tel; + rvec cross_jk_kl; + + sin_ijk = sin(p_ijk->theta); + cos_ijk = cos(p_ijk->theta); + sin_jkl = sin(p_jkl->theta); + cos_jkl = cos(p_jkl->theta); + + /* omega */ + unnorm_cos_omega = -rvec_Dot(dvec_ij, dvec_jk) * rvec_Dot(dvec_jk, dvec_kl) + + SQR(r_jk) * rvec_Dot(dvec_ij, dvec_kl); + + rvec_Cross(cross_jk_kl, dvec_jk, dvec_kl); + unnorm_sin_omega = -r_jk * rvec_Dot(dvec_ij, cross_jk_kl); + + omega = atan2(unnorm_sin_omega, unnorm_cos_omega); + + htra = r_ij + cos_ijk * (r_kl * cos_jkl - r_jk); + htrb = r_jk - r_ij * cos_ijk - r_kl * cos_jkl; + htrc = r_kl + cos_jkl * (r_ij * cos_ijk - r_jk); + hthd = r_ij * sin_ijk * (r_jk - r_kl * cos_jkl); + hthe = r_kl * sin_jkl * (r_jk - r_ij * cos_ijk); + hnra = r_kl * sin_ijk * sin_jkl; + hnrc = r_ij * sin_ijk * sin_jkl; + hnhd = r_ij * r_kl * cos_ijk * sin_jkl; + hnhe = r_ij * r_kl * sin_ijk * cos_jkl; + + poem = 2.0 * r_ij * r_kl * sin_ijk * sin_jkl; + if (poem < 1e-20) poem = 1e-20; + + tel = SQR(r_ij) + SQR(r_jk) + SQR(r_kl) - SQR(r_li) - + 2.0 * (r_ij * r_jk * cos_ijk - r_ij * r_kl * cos_ijk * cos_jkl + + r_jk * r_kl * cos_jkl); + + arg = tel / poem; + if (arg > 1.0) arg = 1.0; + if (arg < -1.0) arg = -1.0; + + if (sin_ijk >= 0 && sin_ijk <= MIN_SINE) sin_ijk = MIN_SINE; + else if (sin_ijk <= 0 && sin_ijk >= -MIN_SINE) sin_ijk = -MIN_SINE; + if (sin_jkl >= 0 && sin_jkl <= MIN_SINE) sin_jkl = MIN_SINE; + else if (sin_jkl <= 0 && sin_jkl >= -MIN_SINE) sin_jkl = -MIN_SINE; + + // dcos_omega_di + rvec_ScaledSum(dcos_omega_di, (htra-arg*hnra)/r_ij, dvec_ij, -1., dvec_li); + rvec_ScaledAdd(dcos_omega_di,-(hthd-arg*hnhd)/sin_ijk, p_ijk->dcos_dk); + rvec_Scale(dcos_omega_di, 2.0 / poem, dcos_omega_di); + + // dcos_omega_dj + rvec_ScaledSum(dcos_omega_dj,-(htra-arg*hnra)/r_ij, dvec_ij, + -htrb / r_jk, dvec_jk); + rvec_ScaledAdd(dcos_omega_dj,-(hthd-arg*hnhd)/sin_ijk, p_ijk->dcos_dj); + rvec_ScaledAdd(dcos_omega_dj,-(hthe-arg*hnhe)/sin_jkl, p_jkl->dcos_di); + rvec_Scale(dcos_omega_dj, 2.0 / poem, dcos_omega_dj); + + // dcos_omega_dk + rvec_ScaledSum(dcos_omega_dk,-(htrc-arg*hnrc)/r_kl, dvec_kl, + htrb / r_jk, dvec_jk); + rvec_ScaledAdd(dcos_omega_dk,-(hthd-arg*hnhd)/sin_ijk, p_ijk->dcos_di); + rvec_ScaledAdd(dcos_omega_dk,-(hthe-arg*hnhe)/sin_jkl, p_jkl->dcos_dj); + rvec_Scale(dcos_omega_dk, 2.0 / poem, dcos_omega_dk); + + // dcos_omega_dl + rvec_ScaledSum(dcos_omega_dl, (htrc-arg*hnrc)/r_kl, dvec_kl, 1., dvec_li); + rvec_ScaledAdd(dcos_omega_dl,-(hthe-arg*hnhe)/sin_jkl, p_jkl->dcos_dk); + rvec_Scale(dcos_omega_dl, 2.0 / poem, dcos_omega_dl); + + return omega; + } + + void Torsion_Angles(reax_system *system, control_params *control, + simulation_data *data, storage *workspace, + reax_list **lists) + { + int i, j, k, l, pi, pj, pk, pl, pij, plk, natoms; + int type_i, type_j, type_k, type_l; + int start_j, end_j; + int start_pj, end_pj, start_pk, end_pk; + int num_frb_intrs = 0; + + double Delta_j, Delta_k; + double r_ij, r_jk, r_kl, r_li; + double BOA_ij, BOA_jk, BOA_kl; + + double exp_tor2_ij, exp_tor2_jk, exp_tor2_kl; + double exp_tor1, exp_tor3_DjDk, exp_tor4_DjDk, exp_tor34_inv; + double exp_cot2_jk, exp_cot2_ij, exp_cot2_kl; + double fn10, f11_DjDk, dfn11, fn12; + double theta_ijk, theta_jkl; + double sin_ijk, sin_jkl; + double cos_ijk, cos_jkl; + double tan_ijk_i, tan_jkl_i; + double omega, cos_omega, cos2omega, cos3omega; + rvec dcos_omega_di, dcos_omega_dj, dcos_omega_dk, dcos_omega_dl; + double CV, cmn, CEtors1, CEtors2, CEtors3, CEtors4; + double CEtors5, CEtors6, CEtors7, CEtors8, CEtors9; + double Cconj, CEconj1, CEconj2, CEconj3; + double CEconj4, CEconj5, CEconj6; + double e_tor, e_con; + rvec dvec_li; + four_body_header *fbh; + four_body_parameters *fbp; + bond_data *pbond_ij, *pbond_jk, *pbond_kl; + bond_order_data *bo_ij, *bo_jk, *bo_kl; + three_body_interaction_data *p_ijk, *p_jkl; + double p_tor2 = system->reax_param.gp.l[23]; + double p_tor3 = system->reax_param.gp.l[24]; + double p_tor4 = system->reax_param.gp.l[25]; + double p_cot2 = system->reax_param.gp.l[27]; + reax_list *bonds = (*lists) + BONDS; + reax_list *thb_intrs = (*lists) + THREE_BODIES; + + // Virial tallying variables + double delil[3], deljl[3], delkl[3]; + double eng_tmp, fi_tmp[3], fj_tmp[3], fk_tmp[3]; + + natoms = system->n; + + for (j = 0; j < natoms; ++j) { + type_j = system->my_atoms[j].type; + Delta_j = workspace->Delta_boc[j]; + start_j = Start_Index(j, bonds); + end_j = End_Index(j, bonds); + + for (pk = start_j; pk < end_j; ++pk) { + pbond_jk = &(bonds->select.bond_list[pk]); + k = pbond_jk->nbr; + bo_jk = &(pbond_jk->bo_data); + BOA_jk = bo_jk->BO - control->thb_cut; + + if (system->my_atoms[j].orig_id > system->my_atoms[k].orig_id) + continue; + if (system->my_atoms[j].orig_id == system->my_atoms[k].orig_id) { + if (system->my_atoms[k].x[2] < system->my_atoms[j].x[2]) continue; + if (system->my_atoms[k].x[2] == system->my_atoms[j].x[2] && + system->my_atoms[k].x[1] < system->my_atoms[j].x[1]) continue; + if (system->my_atoms[k].x[2] == system->my_atoms[j].x[2] && + system->my_atoms[k].x[1] == system->my_atoms[j].x[1] && + system->my_atoms[k].x[0] < system->my_atoms[j].x[0]) continue; + } + + if (bo_jk->BO > control->thb_cut/*0*/ && Num_Entries(pk, thb_intrs)) { + pj = pbond_jk->sym_index; // pj points to j on k's list + + if (Num_Entries(pj, thb_intrs)) { + type_k = system->my_atoms[k].type; + Delta_k = workspace->Delta_boc[k]; + r_jk = pbond_jk->d; + + start_pk = Start_Index(pk, thb_intrs); + end_pk = End_Index(pk, thb_intrs); + start_pj = Start_Index(pj, thb_intrs); + end_pj = End_Index(pj, thb_intrs); + + exp_tor2_jk = exp(-p_tor2 * BOA_jk); + exp_cot2_jk = exp(-p_cot2 * SQR(BOA_jk - 1.5)); + exp_tor3_DjDk = exp(-p_tor3 * (Delta_j + Delta_k)); + exp_tor4_DjDk = exp(p_tor4 * (Delta_j + Delta_k)); + exp_tor34_inv = 1.0 / (1.0 + exp_tor3_DjDk + exp_tor4_DjDk); + f11_DjDk = (2.0 + exp_tor3_DjDk) * exp_tor34_inv; + + for (pi = start_pk; pi < end_pk; ++pi) { + p_ijk = &(thb_intrs->select.three_body_list[pi]); + pij = p_ijk->pthb; // pij is pointer to i on j's bond_list + pbond_ij = &(bonds->select.bond_list[pij]); + bo_ij = &(pbond_ij->bo_data); + + if (bo_ij->BO > control->thb_cut/*0*/) { + i = p_ijk->thb; + type_i = system->my_atoms[i].type; + r_ij = pbond_ij->d; + BOA_ij = bo_ij->BO - control->thb_cut; + + theta_ijk = p_ijk->theta; + sin_ijk = sin(theta_ijk); + cos_ijk = cos(theta_ijk); + //tan_ijk_i = 1. / tan(theta_ijk); + if (sin_ijk >= 0 && sin_ijk <= MIN_SINE) + tan_ijk_i = cos_ijk / MIN_SINE; + else if (sin_ijk <= 0 && sin_ijk >= -MIN_SINE) + tan_ijk_i = cos_ijk / -MIN_SINE; + else tan_ijk_i = cos_ijk / sin_ijk; + + exp_tor2_ij = exp(-p_tor2 * BOA_ij); + exp_cot2_ij = exp(-p_cot2 * SQR(BOA_ij -1.5)); + + for (pl = start_pj; pl < end_pj; ++pl) { + p_jkl = &(thb_intrs->select.three_body_list[pl]); + l = p_jkl->thb; + plk = p_jkl->pthb; //pointer to l on k's bond_list! + pbond_kl = &(bonds->select.bond_list[plk]); + bo_kl = &(pbond_kl->bo_data); + type_l = system->my_atoms[l].type; + fbh = &(system->reax_param.fbp[type_i][type_j] + [type_k][type_l]); + fbp = &(system->reax_param.fbp[type_i][type_j] + [type_k][type_l].prm[0]); + + if (i != l && fbh->cnt && + bo_kl->BO > control->thb_cut/*0*/ && + bo_ij->BO * bo_jk->BO * bo_kl->BO > control->thb_cut/*0*/) { + ++num_frb_intrs; + r_kl = pbond_kl->d; + BOA_kl = bo_kl->BO - control->thb_cut; + + theta_jkl = p_jkl->theta; + sin_jkl = sin(theta_jkl); + cos_jkl = cos(theta_jkl); + //tan_jkl_i = 1. / tan(theta_jkl); + if (sin_jkl >= 0 && sin_jkl <= MIN_SINE) + tan_jkl_i = cos_jkl / MIN_SINE; + else if (sin_jkl <= 0 && sin_jkl >= -MIN_SINE) + tan_jkl_i = cos_jkl / -MIN_SINE; + else tan_jkl_i = cos_jkl /sin_jkl; + + rvec_ScaledSum(dvec_li, 1., system->my_atoms[i].x, + -1., system->my_atoms[l].x); + r_li = rvec_Norm(dvec_li); + + + /* omega and its derivative */ + omega = Calculate_Omega(pbond_ij->dvec, r_ij, + pbond_jk->dvec, r_jk, + pbond_kl->dvec, r_kl, + dvec_li, r_li, + p_ijk, p_jkl, + dcos_omega_di, dcos_omega_dj, + dcos_omega_dk, dcos_omega_dl); + + cos_omega = cos(omega); + cos2omega = cos(2. * omega); + cos3omega = cos(3. * omega); + /* end omega calculations */ + + /* torsion energy */ + exp_tor1 = exp(fbp->p_tor1 * + SQR(2.0 - bo_jk->BO_pi - f11_DjDk)); + exp_tor2_kl = exp(-p_tor2 * BOA_kl); + exp_cot2_kl = exp(-p_cot2 * SQR(BOA_kl - 1.5)); + fn10 = (1.0 - exp_tor2_ij) * (1.0 - exp_tor2_jk) * + (1.0 - exp_tor2_kl); + + CV = 0.5 * (fbp->V1 * (1.0 + cos_omega) + + fbp->V2 * exp_tor1 * (1.0 - cos2omega) + + fbp->V3 * (1.0 + cos3omega)); + + data->my_en.e_tor += e_tor = fn10 * sin_ijk * sin_jkl * CV; + + dfn11 = (-p_tor3 * exp_tor3_DjDk + + (p_tor3 * exp_tor3_DjDk - p_tor4 * exp_tor4_DjDk) * + (2.0 + exp_tor3_DjDk) * exp_tor34_inv) * + exp_tor34_inv; + + CEtors1 = sin_ijk * sin_jkl * CV; + + CEtors2 = -fn10 * 2.0 * fbp->p_tor1 * fbp->V2 * exp_tor1 * + (2.0 - bo_jk->BO_pi - f11_DjDk) * (1.0 - SQR(cos_omega)) * + sin_ijk * sin_jkl; + CEtors3 = CEtors2 * dfn11; + + CEtors4 = CEtors1 * p_tor2 * exp_tor2_ij * + (1.0 - exp_tor2_jk) * (1.0 - exp_tor2_kl); + CEtors5 = CEtors1 * p_tor2 * + (1.0 - exp_tor2_ij) * exp_tor2_jk * (1.0 - exp_tor2_kl); + CEtors6 = CEtors1 * p_tor2 * + (1.0 - exp_tor2_ij) * (1.0 - exp_tor2_jk) * exp_tor2_kl; + + cmn = -fn10 * CV; + CEtors7 = cmn * sin_jkl * tan_ijk_i; + CEtors8 = cmn * sin_ijk * tan_jkl_i; + + CEtors9 = fn10 * sin_ijk * sin_jkl * + (0.5 * fbp->V1 - 2.0 * fbp->V2 * exp_tor1 * cos_omega + + 1.5 * fbp->V3 * (cos2omega + 2.0 * SQR(cos_omega))); + /* end of torsion energy */ + + /* 4-body conjugation energy */ + fn12 = exp_cot2_ij * exp_cot2_jk * exp_cot2_kl; + data->my_en.e_con += e_con = + fbp->p_cot1 * fn12 * + (1.0 + (SQR(cos_omega) - 1.0) * sin_ijk * sin_jkl); + + Cconj = -2.0 * fn12 * fbp->p_cot1 * p_cot2 * + (1.0 + (SQR(cos_omega) - 1.0) * sin_ijk * sin_jkl); + + CEconj1 = Cconj * (BOA_ij - 1.5e0); + CEconj2 = Cconj * (BOA_jk - 1.5e0); + CEconj3 = Cconj * (BOA_kl - 1.5e0); + + CEconj4 = -fbp->p_cot1 * fn12 * + (SQR(cos_omega) - 1.0) * sin_jkl * tan_ijk_i; + CEconj5 = -fbp->p_cot1 * fn12 * + (SQR(cos_omega) - 1.0) * sin_ijk * tan_jkl_i; + CEconj6 = 2.0 * fbp->p_cot1 * fn12 * + cos_omega * sin_ijk * sin_jkl; + /* end 4-body conjugation energy */ + + /* forces */ + bo_jk->Cdbopi += CEtors2; + workspace->CdDelta[j] += CEtors3; + workspace->CdDelta[k] += CEtors3; + bo_ij->Cdbo += (CEtors4 + CEconj1); + bo_jk->Cdbo += (CEtors5 + CEconj2); + bo_kl->Cdbo += (CEtors6 + CEconj3); + + /* dcos_theta_ijk */ + rvec_ScaledAdd(workspace->f[i], CEtors7 + CEconj4, p_ijk->dcos_dk); + rvec_ScaledAdd(workspace->f[j], CEtors7 + CEconj4, p_ijk->dcos_dj); + rvec_ScaledAdd(workspace->f[k], CEtors7 + CEconj4, p_ijk->dcos_di); + + /* dcos_theta_jkl */ + rvec_ScaledAdd(workspace->f[j], CEtors8 + CEconj5, p_jkl->dcos_di); + rvec_ScaledAdd(workspace->f[k], CEtors8 + CEconj5, p_jkl->dcos_dj); + rvec_ScaledAdd(workspace->f[l], CEtors8 + CEconj5, p_jkl->dcos_dk); + + /* dcos_omega */ + rvec_ScaledAdd(workspace->f[i], CEtors9 + CEconj6, dcos_omega_di); + rvec_ScaledAdd(workspace->f[j], CEtors9 + CEconj6, dcos_omega_dj); + rvec_ScaledAdd(workspace->f[k], CEtors9 + CEconj6, dcos_omega_dk); + rvec_ScaledAdd(workspace->f[l], CEtors9 + CEconj6, dcos_omega_dl); + + /* tally into per-atom virials */ + if (system->pair_ptr->evflag) { + + // acquire vectors + rvec_ScaledSum(delil, 1., system->my_atoms[l].x, -1., system->my_atoms[i].x); + rvec_ScaledSum(deljl, 1., system->my_atoms[l].x, -1., system->my_atoms[j].x); + rvec_ScaledSum(delkl, 1., system->my_atoms[l].x, -1., system->my_atoms[k].x); + // dcos_theta_ijk + rvec_Scale(fi_tmp, CEtors7 + CEconj4, p_ijk->dcos_dk); + rvec_Scale(fj_tmp, CEtors7 + CEconj4, p_ijk->dcos_dj); + rvec_Scale(fk_tmp, CEtors7 + CEconj4, p_ijk->dcos_di); + + // dcos_theta_jkl + rvec_ScaledAdd(fj_tmp, CEtors8 + CEconj5, p_jkl->dcos_di); + rvec_ScaledAdd(fk_tmp, CEtors8 + CEconj5, p_jkl->dcos_dj); + + // dcos_omega + rvec_ScaledAdd(fi_tmp, CEtors9 + CEconj6, dcos_omega_di); + rvec_ScaledAdd(fj_tmp, CEtors9 + CEconj6, dcos_omega_dj); + rvec_ScaledAdd(fk_tmp, CEtors9 + CEconj6, dcos_omega_dk); + + // tally + eng_tmp = e_tor + e_con; + if (system->pair_ptr->eflag_either) + system->pair_ptr->ev_tally(j,k,natoms,1,eng_tmp,0.0,0.0,0.0,0.0,0.0); + if (system->pair_ptr->vflag_either) + system->pair_ptr->v_tally4(i,j,k,l,fi_tmp,fj_tmp,fk_tmp,delil,deljl,delkl); + } + } // pl check ends + } // pl loop ends + } // pi check ends + } // pi loop ends + } // k-j neighbor check ends + } // j-k neighbor check ends + } // pk loop ends + } // j loop + } +} diff --git a/src/REAXFF/reaxff_types.h b/src/REAXFF/reaxff_types.h new file mode 100644 index 0000000000..e57244c66b --- /dev/null +++ b/src/REAXFF/reaxff_types.h @@ -0,0 +1,401 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/ Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing author: Hasan Metin Aktulga, Purdue University + (now at Lawrence Berkeley National Laboratory, hmaktulga@lbl.gov) + + Heavily modified and adapted for LAMMPS by the LAMMPS developers. +------------------------------------------------------------------------- */ + +#ifndef LMP_REAXFF_TYPES_H +#define LMP_REAXFF_TYPES_H + +#include "lmptype.h" + +#include "reaxff_defs.h" +#include "reaxff_inline.h" + +// forward declarations +namespace LAMMPS_NS { + class Error; + class LAMMPS; + class Memory; + class Pair; +} + +namespace ReaxFF +{ + /********************** TYPE DEFINITIONS ********************/ + typedef int ivec[3]; + typedef double rvec[3]; + typedef double rvec2[2]; + + // import LAMMPS' definition of tagint and bigint + typedef LAMMPS_NS::tagint rc_tagint; + typedef LAMMPS_NS::bigint rc_bigint; + + struct global_parameters + { + int n_global; + int vdw_type; + double *l; + }; + + struct single_body_parameters + { + char name[4]; // two character atom name + double r_s; + double valency; // Valency of the atom + double mass; // Mass of atom + double r_vdw; + double epsilon; + double gamma; + double r_pi; + double valency_e; + double nlp_opt; + + /* Line two in field file */ + double alpha; + double gamma_w; + double valency_boc; + double p_ovun5; + double chi; + double eta; + int p_hbond; // 1 for H, 2 for hbonding atoms (O,S,P,N), 0 for others + + /* Line three in field file */ + double r_pi_pi; + double p_lp2; + double b_o_131; + double b_o_132; + double b_o_133; + + /* Line four in the field file */ + double p_ovun2; + double p_val3; + double valency_val; + double p_val5; + double rcore2; + double ecore2; + double acore2; + + /* Line five in the ffield file, only for lgvdw yes */ + double lgcij; + double lgre; + + }; + + /* Two Body Parameters */ + struct two_body_parameters { + /* Bond Order parameters */ + double p_bo1,p_bo2,p_bo3,p_bo4,p_bo5,p_bo6; + double r_s, r_p, r_pp; // r_o distances in BO formula + double p_boc3, p_boc4, p_boc5; + + /* Bond Energy parameters */ + double p_be1, p_be2; + double De_s, De_p, De_pp; + + /* Over/Under coordination parameters */ + double p_ovun1; + + /* Van der Waal interaction parameters */ + double D; + double alpha; + double r_vdW; + double gamma_w; + double rcore, ecore, acore; + double lgcij, lgre; + + /* electrostatic parameters */ + double gamma; // note: this parameter is gamma^-3 and not gamma. + + double v13cor, ovc; + }; + + struct dbond_coefficients { + double C1dbo, C2dbo, C3dbo; + double C1dbopi, C2dbopi, C3dbopi, C4dbopi; + double C1dbopi2, C2dbopi2, C3dbopi2, C4dbopi2; + double C1dDelta, C2dDelta, C3dDelta; + }; + + /* 3-body parameters */ + struct three_body_parameters { + /* valence angle */ + double theta_00; + double p_val1, p_val2, p_val4, p_val7; + + /* penalty */ + double p_pen1; + + /* 3-body conjugation */ + double p_coa1; + }; + + struct three_body_header + { + int cnt; + three_body_parameters prm[REAX_MAX_3BODY_PARAM]; + }; + + /* hydrogen-bond parameters */ + struct hbond_parameters + { + double r0_hb, p_hb1, p_hb2, p_hb3; + }; + + /* 4-body parameters */ + struct four_body_parameters + { + double V1, V2, V3; + + /* torsion angle */ + double p_tor1; + + /* 4-body conjugation */ + double p_cot1; + }; + + struct four_body_header + { + int cnt; + four_body_parameters prm[REAX_MAX_4BODY_PARAM]; + }; + + struct reax_interaction + { + int num_atom_types; + global_parameters gp; + single_body_parameters *sbp; + two_body_parameters **tbp; + three_body_header ***thbp; + hbond_parameters ***hbp; + four_body_header ****fbp; + }; + + struct reax_atom + { + rc_tagint orig_id; + int type; + char name[8]; + + rvec x; // position + rvec v; // velocity + rvec f; // force + double q; // charge + + int Hindex; + int num_bonds; + int num_hbonds; + }; + + struct LR_lookup_table; // forward declaration + struct reax_system + { + reax_interaction reax_param; + + rc_bigint bigN; + int n, N, numH; + int local_cap, total_cap, Hcap; + int wsize, my_rank, num_nbrs; + reax_atom *my_atoms; + + LAMMPS_NS::Error *error_ptr; + LAMMPS_NS::Pair *pair_ptr; + LAMMPS_NS::Memory *mem_ptr; + + int my_bonds; + int mincap,minhbonds; + double safezone, saferzone; + + LR_lookup_table **LR; + + int omp_active; + }; + + /* system control parameters */ + struct control_params + { + int nthreads; + + double bond_cut; + double nonb_cut, nonb_low; + double hbond_cut; + + double bg_cut; + double bo_cut; + double thb_cut; + double thb_cutsq; + + int tabulate; + + int lgflag; + int enobondsflag; + LAMMPS_NS::Error *error_ptr; + LAMMPS_NS::LAMMPS *lmp_ptr; + int me; + }; + + struct energy_data + { + double e_bond; // Total bond energy + double e_ov; // Total over coordination + double e_un; // Total under coordination energy + double e_lp; // Total under coordination energy + double e_ang; // Total valance angle energy + double e_pen; // Total penalty energy + double e_coa; // Total three body conjgation energy + double e_hb; // Total Hydrogen bond energy + double e_tor; // Total torsional energy + double e_con; // Total four body conjugation energy + double e_vdW; // Total van der Waals energy + double e_ele; // Total electrostatics energy + double e_pol; // Polarization energy + }; + + struct simulation_data + { + rc_bigint step; + energy_data my_en; // per MPI rank energies + }; + + struct three_body_interaction_data + { + int thb; + int pthb; // pointer to the third body on the central atom's nbrlist + double theta, cos_theta; + rvec dcos_di, dcos_dj, dcos_dk; + }; + + struct far_neighbor_data { + int nbr; + ivec rel_box; + double d; + rvec dvec; + }; + + struct hbond_data { + int nbr; + int scl; + far_neighbor_data *ptr; + }; + + struct bond_order_data { + double BO, BO_s, BO_pi, BO_pi2; + double Cdbo, Cdbopi, Cdbopi2; + double C1dbo, C2dbo, C3dbo; + double C1dbopi, C2dbopi, C3dbopi, C4dbopi; + double C1dbopi2, C2dbopi2, C3dbopi2, C4dbopi2; + rvec dBOp, dln_BOp_s, dln_BOp_pi, dln_BOp_pi2; + double *CdboReduction; + }; + + struct bond_data { + int nbr; + int sym_index; + int dbond_index; + ivec rel_box; + double d; + rvec dvec; + bond_order_data bo_data; + }; + + struct sparse_matrix_entry { + int j; + double val; + }; + + struct sparse_matrix { + int cap, n, m; + int *start, *end; + sparse_matrix_entry *entries; + }; + + struct reallocate_data { + int num_far; + int H, Htop; + int hbonds, num_hbonds; + int bonds, num_bonds; + int num_3body; + }; + + struct storage + { + int allocated; + + /* bond order related storage */ + double *total_bond_order; + double *Deltap, *Deltap_boc; + double *Delta, *Delta_lp, *Delta_lp_temp, *Delta_e, *Delta_boc, *Delta_val; + double *dDelta_lp, *dDelta_lp_temp; + double *nlp, *nlp_temp, *Clp, *vlpex; + rvec *dDeltap_self; + int *bond_mark; + + /* Taper */ + double Tap[8]; //Tap7, Tap6, Tap5, Tap4, Tap3, Tap2, Tap1, Tap0; + + /* force calculations */ + double *CdDelta; // coefficient of dDelta + rvec *f; + + /* omp */ + rvec *forceReduction; + double *CdDeltaReduction; + int *valence_angle_atom_myoffset; + + reallocate_data realloc; + }; + + union list_type + { + three_body_interaction_data *three_body_list; + bond_data *bond_list; + far_neighbor_data *far_nbr_list; + hbond_data *hbond_list; + }; + + struct reax_list + { + int allocated; + + int n; + int num_intrs; + + int *index; + int *end_index; + + int type; + list_type select; + class LAMMPS_NS::Error *error_ptr; + }; + + struct LR_lookup_table + { + double xmin, xmax; + int n; + double dx, inv_dx; + double a; + double m; + double c; + + LR_data *y; + cubic_spline_coef *H; + cubic_spline_coef *vdW, *CEvd; + cubic_spline_coef *ele, *CEclmb; + }; +} + +#endif diff --git a/src/REAXFF/reaxff_valence_angles.cpp b/src/REAXFF/reaxff_valence_angles.cpp new file mode 100644 index 0000000000..ac3e2dbd1e --- /dev/null +++ b/src/REAXFF/reaxff_valence_angles.cpp @@ -0,0 +1,387 @@ +// clang-format off +/*---------------------------------------------------------------------- + PuReMD - Purdue ReaxFF Molecular Dynamics Program + + Copyright (2010) Purdue University + Hasan Metin Aktulga, hmaktulga@lbl.gov + Joseph Fogarty, jcfogart@mail.usf.edu + Sagar Pandit, pandit@usf.edu + Ananth Y Grama, ayg@cs.purdue.edu + + Please cite the related publication: + H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama, + "Parallel Reactive Molecular Dynamics: Numerical Methods and + Algorithmic Techniques", Parallel Computing, in press. + + This program is free software; you can redistribute it and/or + modify it under the terms of the GNU General Public License as + published by the Free Software Foundation; either version 2 of + the License, or (at your option) any later version. + + This program is distributed in the hope that it will be useful, + but WITHOUT ANY WARRANTY; without even the implied warranty of + MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. + See the GNU General Public License for more details: + . + ----------------------------------------------------------------------*/ + +#include "reaxff_api.h" + +#include + +#include "pair.h" +#include "error.h" + +namespace ReaxFF { + void Calculate_Theta(rvec dvec_ji, double d_ji, rvec dvec_jk, double d_jk, + double *theta, double *cos_theta) + { + (*cos_theta) = rvec_Dot(dvec_ji,dvec_jk) / (d_ji * d_jk); + if (*cos_theta > 1.) *cos_theta = 1.0; + if (*cos_theta < -1.) *cos_theta = -1.0; + + (*theta) = acos(*cos_theta); + } + + void Calculate_dCos_Theta(rvec dvec_ji, double d_ji, rvec dvec_jk, double d_jk, + rvec* dcos_theta_di, + rvec* dcos_theta_dj, + rvec* dcos_theta_dk) + { + int t; + double sqr_d_ji = SQR(d_ji); + double sqr_d_jk = SQR(d_jk); + double inv_dists = 1.0 / (d_ji * d_jk); + double inv_dists3 = CUBE(inv_dists); + double dot_dvecs = rvec_Dot(dvec_ji,dvec_jk); + double Cdot_inv3 = dot_dvecs * inv_dists3; + + for (t = 0; t < 3; ++t) { + (*dcos_theta_di)[t] = dvec_jk[t] * inv_dists - + Cdot_inv3 * sqr_d_jk * dvec_ji[t]; + (*dcos_theta_dj)[t] = -(dvec_jk[t] + dvec_ji[t]) * inv_dists + + Cdot_inv3 * (sqr_d_jk * dvec_ji[t] + sqr_d_ji * dvec_jk[t]); + (*dcos_theta_dk)[t] = dvec_ji[t] * inv_dists - + Cdot_inv3 * sqr_d_ji * dvec_jk[t]; + } + } + + + void Valence_Angles(reax_system *system, control_params *control, simulation_data *data, + storage *workspace, reax_list **lists) + { + int i, j, pi, k, pk, t; + int type_i, type_j, type_k; + int start_j, end_j, start_pk, end_pk; + int cnt, num_thb_intrs; + + double temp, temp_bo_jt, pBOjt7; + double p_val1, p_val2, p_val3, p_val4, p_val5; + double p_val6, p_val7, p_val8, p_val9, p_val10; + double p_pen1, p_pen2, p_pen3, p_pen4; + double p_coa1, p_coa2, p_coa3, p_coa4; + double trm8, expval6, expval7, expval2theta, expval12theta, exp3ij, exp3jk; + double exp_pen2ij, exp_pen2jk, exp_pen3, exp_pen4, trm_pen34, exp_coa2; + double dSBO1, dSBO2, SBO, SBO2, CSBO2, SBOp, prod_SBO, vlpadj; + double CEval1, CEval2, CEval3, CEval4, CEval5, CEval6, CEval7, CEval8; + double CEpen1, CEpen2, CEpen3; + double e_ang, e_coa, e_pen; + double CEcoa1, CEcoa2, CEcoa3, CEcoa4, CEcoa5; + double Cf7ij, Cf7jk, Cf8j, Cf9j; + double f7_ij, f7_jk, f8_Dj, f9_Dj; + double Ctheta_0, theta_0, theta_00, theta, cos_theta, sin_theta; + double BOA_ij, BOA_jk; + + // Tallying variables + double eng_tmp, fi_tmp[3], fj_tmp[3], fk_tmp[3]; + double delij[3], delkj[3]; + + three_body_header *thbh; + three_body_parameters *thbp; + three_body_interaction_data *p_ijk, *p_kji; + bond_data *pbond_ij, *pbond_jk, *pbond_jt; + bond_order_data *bo_ij, *bo_jk, *bo_jt; + reax_list *bonds = (*lists) + BONDS; + reax_list *thb_intrs = (*lists) + THREE_BODIES; + + /* global parameters used in these calculations */ + p_val6 = system->reax_param.gp.l[14]; + p_val8 = system->reax_param.gp.l[33]; + p_val9 = system->reax_param.gp.l[16]; + p_val10 = system->reax_param.gp.l[17]; + num_thb_intrs = 0; + + + for (j = 0; j < system->N; ++j) { + type_j = system->my_atoms[j].type; + if (type_j < 0) continue; + start_j = Start_Index(j, bonds); + end_j = End_Index(j, bonds); + + p_val3 = system->reax_param.sbp[type_j].p_val3; + p_val5 = system->reax_param.sbp[type_j].p_val5; + + SBOp = 0, prod_SBO = 1; + for (t = start_j; t < end_j; ++t) { + bo_jt = &(bonds->select.bond_list[t].bo_data); + SBOp += (bo_jt->BO_pi + bo_jt->BO_pi2); + temp = SQR(bo_jt->BO); + temp *= temp; + temp *= temp; + prod_SBO *= exp(-temp); + } + + if (workspace->vlpex[j] >= 0) { + vlpadj = 0; + dSBO2 = prod_SBO - 1; + } else { + vlpadj = workspace->nlp[j]; + dSBO2 = (prod_SBO - 1) * (1 - p_val8 * workspace->dDelta_lp[j]); + } + + SBO = SBOp + (1 - prod_SBO) * (-workspace->Delta_boc[j] - p_val8 * vlpadj); + dSBO1 = -8 * prod_SBO * (workspace->Delta_boc[j] + p_val8 * vlpadj); + + if (SBO <= 0) + SBO2 = 0, CSBO2 = 0; + else if (SBO > 0 && SBO <= 1) { + SBO2 = pow(SBO, p_val9); + CSBO2 = p_val9 * pow(SBO, p_val9 - 1); + } + else if (SBO > 1 && SBO < 2) { + SBO2 = 2 - pow(2-SBO, p_val9); + CSBO2 = p_val9 * pow(2 - SBO, p_val9 - 1); + } + else + SBO2 = 2, CSBO2 = 0; + + expval6 = exp(p_val6 * workspace->Delta_boc[j]); + + for (pi = start_j; pi < end_j; ++pi) { + Set_Start_Index(pi, num_thb_intrs, thb_intrs); + pbond_ij = &(bonds->select.bond_list[pi]); + bo_ij = &(pbond_ij->bo_data); + BOA_ij = bo_ij->BO - control->thb_cut; + + + if (BOA_ij/*bo_ij->BO*/ > 0.0 && + (j < system->n || pbond_ij->nbr < system->n)) { + i = pbond_ij->nbr; + type_i = system->my_atoms[i].type; + + for (pk = start_j; pk < pi; ++pk) { + start_pk = Start_Index(pk, thb_intrs); + end_pk = End_Index(pk, thb_intrs); + + for (t = start_pk; t < end_pk; ++t) + if (thb_intrs->select.three_body_list[t].thb == i) { + p_ijk = &(thb_intrs->select.three_body_list[num_thb_intrs]); + p_kji = &(thb_intrs->select.three_body_list[t]); + + p_ijk->thb = bonds->select.bond_list[pk].nbr; + p_ijk->pthb = pk; + p_ijk->theta = p_kji->theta; + rvec_Copy(p_ijk->dcos_di, p_kji->dcos_dk); + rvec_Copy(p_ijk->dcos_dj, p_kji->dcos_dj); + rvec_Copy(p_ijk->dcos_dk, p_kji->dcos_di); + + ++num_thb_intrs; + break; + } + } + + for (pk = pi+1; pk < end_j; ++pk) { + pbond_jk = &(bonds->select.bond_list[pk]); + bo_jk = &(pbond_jk->bo_data); + BOA_jk = bo_jk->BO - control->thb_cut; + k = pbond_jk->nbr; + type_k = system->my_atoms[k].type; + p_ijk = &(thb_intrs->select.three_body_list[num_thb_intrs]); + + Calculate_Theta(pbond_ij->dvec, pbond_ij->d, + pbond_jk->dvec, pbond_jk->d, + &theta, &cos_theta); + + Calculate_dCos_Theta(pbond_ij->dvec, pbond_ij->d, + pbond_jk->dvec, pbond_jk->d, + &(p_ijk->dcos_di), &(p_ijk->dcos_dj), + &(p_ijk->dcos_dk)); + p_ijk->thb = k; + p_ijk->pthb = pk; + p_ijk->theta = theta; + + sin_theta = sin(theta); + if (sin_theta < 1.0e-5) + sin_theta = 1.0e-5; + + ++num_thb_intrs; + + if ((j < system->n) && (BOA_jk > 0.0) && + (bo_ij->BO > control->thb_cut) && + (bo_jk->BO > control->thb_cut) && + (bo_ij->BO * bo_jk->BO > control->thb_cutsq)) { + thbh = &(system->reax_param.thbp[type_i][type_j][type_k]); + + for (cnt = 0; cnt < thbh->cnt; ++cnt) { + if (fabs(thbh->prm[cnt].p_val1) > 0.001) { + thbp = &(thbh->prm[cnt]); + + /* ANGLE ENERGY */ + p_val1 = thbp->p_val1; + p_val2 = thbp->p_val2; + p_val4 = thbp->p_val4; + p_val7 = thbp->p_val7; + theta_00 = thbp->theta_00; + + exp3ij = exp(-p_val3 * pow(BOA_ij, p_val4)); + f7_ij = 1.0 - exp3ij; + Cf7ij = p_val3 * p_val4 * pow(BOA_ij, p_val4 - 1.0) * exp3ij; + + exp3jk = exp(-p_val3 * pow(BOA_jk, p_val4)); + f7_jk = 1.0 - exp3jk; + Cf7jk = p_val3 * p_val4 * pow(BOA_jk, p_val4 - 1.0) * exp3jk; + + expval7 = exp(-p_val7 * workspace->Delta_boc[j]); + trm8 = 1.0 + expval6 + expval7; + f8_Dj = p_val5 - ((p_val5 - 1.0) * (2.0 + expval6) / trm8); + Cf8j = ((1.0 - p_val5) / SQR(trm8)) * + (p_val6 * expval6 * trm8 - + (2.0 + expval6) * (p_val6*expval6 - p_val7*expval7)); + + theta_0 = 180.0 - theta_00 * (1.0 - + exp(-p_val10 * (2.0 - SBO2))); + theta_0 = DEG2RAD(theta_0); + + expval2theta = exp(-p_val2 * SQR(theta_0 - theta)); + if (p_val1 >= 0) + expval12theta = p_val1 * (1.0 - expval2theta); + else // To avoid linear Me-H-Me angles (6/6/06) + expval12theta = p_val1 * -expval2theta; + + CEval1 = Cf7ij * f7_jk * f8_Dj * expval12theta; + CEval2 = Cf7jk * f7_ij * f8_Dj * expval12theta; + CEval3 = Cf8j * f7_ij * f7_jk * expval12theta; + CEval4 = -2.0 * p_val1 * p_val2 * f7_ij * f7_jk * f8_Dj * + expval2theta * (theta_0 - theta); + + Ctheta_0 = p_val10 * DEG2RAD(theta_00) * + exp(-p_val10 * (2.0 - SBO2)); + + CEval5 = -CEval4 * Ctheta_0 * CSBO2; + CEval6 = CEval5 * dSBO1; + CEval7 = CEval5 * dSBO2; + CEval8 = -CEval4 / sin_theta; + + data->my_en.e_ang += e_ang = + f7_ij * f7_jk * f8_Dj * expval12theta; + /* END ANGLE ENERGY*/ + + /* PENALTY ENERGY */ + p_pen1 = thbp->p_pen1; + p_pen2 = system->reax_param.gp.l[19]; + p_pen3 = system->reax_param.gp.l[20]; + p_pen4 = system->reax_param.gp.l[21]; + + exp_pen2ij = exp(-p_pen2 * SQR(BOA_ij - 2.0)); + exp_pen2jk = exp(-p_pen2 * SQR(BOA_jk - 2.0)); + exp_pen3 = exp(-p_pen3 * workspace->Delta[j]); + exp_pen4 = exp( p_pen4 * workspace->Delta[j]); + trm_pen34 = 1.0 + exp_pen3 + exp_pen4; + f9_Dj = (2.0 + exp_pen3) / trm_pen34; + Cf9j = (-p_pen3 * exp_pen3 * trm_pen34 - + (2.0 + exp_pen3) * (-p_pen3 * exp_pen3 + + p_pen4 * exp_pen4)) / + SQR(trm_pen34); + + data->my_en.e_pen += e_pen = + p_pen1 * f9_Dj * exp_pen2ij * exp_pen2jk; + + CEpen1 = e_pen * Cf9j / f9_Dj; + temp = -2.0 * p_pen2 * e_pen; + CEpen2 = temp * (BOA_ij - 2.0); + CEpen3 = temp * (BOA_jk - 2.0); + /* END PENALTY ENERGY */ + + /* COALITION ENERGY */ + p_coa1 = thbp->p_coa1; + p_coa2 = system->reax_param.gp.l[2]; + p_coa3 = system->reax_param.gp.l[38]; + p_coa4 = system->reax_param.gp.l[30]; + + exp_coa2 = exp(p_coa2 * workspace->Delta_val[j]); + data->my_en.e_coa += e_coa = + p_coa1 / (1. + exp_coa2) * + exp(-p_coa3 * SQR(workspace->total_bond_order[i]-BOA_ij)) * + exp(-p_coa3 * SQR(workspace->total_bond_order[k]-BOA_jk)) * + exp(-p_coa4 * SQR(BOA_ij - 1.5)) * + exp(-p_coa4 * SQR(BOA_jk - 1.5)); + + CEcoa1 = -2 * p_coa4 * (BOA_ij - 1.5) * e_coa; + CEcoa2 = -2 * p_coa4 * (BOA_jk - 1.5) * e_coa; + CEcoa3 = -p_coa2 * exp_coa2 * e_coa / (1 + exp_coa2); + CEcoa4 = -2 * p_coa3 * + (workspace->total_bond_order[i]-BOA_ij) * e_coa; + CEcoa5 = -2 * p_coa3 * + (workspace->total_bond_order[k]-BOA_jk) * e_coa; + /* END COALITION ENERGY */ + + /* FORCES */ + bo_ij->Cdbo += (CEval1 + CEpen2 + (CEcoa1 - CEcoa4)); + bo_jk->Cdbo += (CEval2 + CEpen3 + (CEcoa2 - CEcoa5)); + workspace->CdDelta[j] += ((CEval3 + CEval7) + CEpen1 + CEcoa3); + workspace->CdDelta[i] += CEcoa4; + workspace->CdDelta[k] += CEcoa5; + + for (t = start_j; t < end_j; ++t) { + pbond_jt = &(bonds->select.bond_list[t]); + bo_jt = &(pbond_jt->bo_data); + temp_bo_jt = bo_jt->BO; + temp = CUBE(temp_bo_jt); + pBOjt7 = temp * temp * temp_bo_jt; + + bo_jt->Cdbo += (CEval6 * pBOjt7); + bo_jt->Cdbopi += CEval5; + bo_jt->Cdbopi2 += CEval5; + } + + rvec_ScaledAdd(workspace->f[i], CEval8, p_ijk->dcos_di); + rvec_ScaledAdd(workspace->f[j], CEval8, p_ijk->dcos_dj); + rvec_ScaledAdd(workspace->f[k], CEval8, p_ijk->dcos_dk); + + /* tally energy */ + if (system->pair_ptr->eflag_either) { + eng_tmp = e_ang + e_pen + e_coa; + system->pair_ptr->ev_tally(j,j,system->N,1,eng_tmp,0.0,0.0,0.0,0.0,0.0); + } + + /* tally virial */ + if (system->pair_ptr->vflag_either) { + + /* Acquire vectors */ + rvec_ScaledSum(delij, 1., system->my_atoms[i].x, -1., system->my_atoms[j].x); + rvec_ScaledSum(delkj, 1., system->my_atoms[k].x, -1., system->my_atoms[j].x); + rvec_Scale(fi_tmp, -CEval8, p_ijk->dcos_di); + rvec_Scale(fj_tmp, -CEval8, p_ijk->dcos_dj); + rvec_Scale(fk_tmp, -CEval8, p_ijk->dcos_dk); + system->pair_ptr->v_tally3(i,j,k,fi_tmp,fk_tmp,delij,delkj); + } + } + } + } + } + } + + Set_End_Index(pi, num_thb_intrs, thb_intrs); + } + } + + if (num_thb_intrs >= thb_intrs->num_intrs * DANGER_ZONE) { + workspace->realloc.num_3body = num_thb_intrs; + if (num_thb_intrs > thb_intrs->num_intrs) + control->error_ptr->one(FLERR, fmt::format("step {}: ran out of space on " + "angle_list: top={}, max={}", + data->step, num_thb_intrs, + thb_intrs->num_intrs)); + } + } +} diff --git a/src/TALLY/compute_heat_flux_virial_tally.cpp b/src/TALLY/compute_heat_flux_virial_tally.cpp new file mode 100644 index 0000000000..1a594c1b36 --- /dev/null +++ b/src/TALLY/compute_heat_flux_virial_tally.cpp @@ -0,0 +1,238 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#include "compute_heat_flux_virial_tally.h" + +#include "atom.h" +#include "comm.h" +#include "error.h" +#include "force.h" +#include "group.h" +#include "memory.h" +#include "pair.h" +#include "update.h" + +#include + +using namespace LAMMPS_NS; + +/* ---------------------------------------------------------------------- */ + +ComputeHeatFluxVirialTally::ComputeHeatFluxVirialTally(LAMMPS *lmp, int narg, char **arg) : + Compute(lmp, narg, arg) +{ + if (narg < 4) error->all(FLERR, "Illegal compute heat/flux/virial/tally command"); + + igroup2 = group->find(arg[3]); + if (igroup2 == -1) + error->all(FLERR, "Could not find compute heat/flux/virial/tally second group ID"); + groupbit2 = group->bitmask[igroup2]; + + scalar_flag = 1; + vector_flag = 0; + peratom_flag = 1; + timeflag = 1; + dynamic_group_allow = 0; + + comm_reverse = size_peratom_cols = 3; + extscalar = 1; + peflag = 1; // we need Pair::ev_tally() to be run + + did_setup = invoked_peratom = invoked_scalar = -1; + nmax = -1; + fatom = nullptr; +} + +/* ---------------------------------------------------------------------- */ + +ComputeHeatFluxVirialTally::~ComputeHeatFluxVirialTally() +{ + if (force && force->pair) force->pair->del_tally_callback(this); + memory->destroy(fatom); +} + +/* ---------------------------------------------------------------------- */ + +void ComputeHeatFluxVirialTally::init() +{ + if (force->pair == nullptr) + error->all(FLERR, "Trying to use compute heat/flux/virial/tally without pair style"); + else + force->pair->add_tally_callback(this); + + if (comm->me == 0) { + if (force->pair->single_enable == 0 || force->pair->manybody_flag) + error->warning(FLERR, "Compute heat/flux/virial/tally used with incompatible pair style"); + + if (force->bond || force->angle || force->dihedral || force->improper || force->kspace) + error->warning(FLERR, "Compute heat/flux/virial/tally only called from pair style"); + } + + // error out if any atoms are in both groups + for (int i = 0; i < atom->nlocal; i++) { + if ((atom->mask[i] & groupbit) && (atom->mask[i] & groupbit2)) { + if (atom->tag_enable) { + error->all(FLERR, + "Atom {} belonging to both groups is not allowed" + " with compute heat/flux/virial/tally", + atom->tag[i]); + } else { + error->all(FLERR, + "Atom belonging to both groups is not allowed" + " with compute heat/flux/virial/tally"); + } + } + } + + did_setup = -1; +} + +/* ---------------------------------------------------------------------- */ + +void ComputeHeatFluxVirialTally::pair_setup_callback(int, int) +{ + // run setup only once per time step. + // we may be called from multiple pair styles + + if (did_setup == update->ntimestep) return; + + const int ntotal = atom->nlocal + atom->nghost; + + // grow per-atom storage, if needed + + if (atom->nmax > nmax) { + memory->destroy(fatom); + nmax = atom->nmax; + memory->create(fatom, nmax, size_peratom_cols, "heat/flux/virial/tally:fatom"); + array_atom = fatom; + } + + // clear storage + + for (int i = 0; i < ntotal; ++i) + for (int j = 0; j < size_peratom_cols; ++j) fatom[i][j] = 0.0; + + did_setup = update->ntimestep; +} + +/* ---------------------------------------------------------------------- */ +void ComputeHeatFluxVirialTally::pair_tally_callback(int i, int j, int nlocal, int newton, double, + double, double fpair, double dx, double dy, + double dz) +{ + const int *const mask = atom->mask; + + const bool ingroup1 = (mask[i] & groupbit); + if ((ingroup1 && (mask[j] & groupbit2)) || ((mask[i] & groupbit2) && (mask[j] & groupbit))) { + + // signs set to calculate heat flux from group2 into group1 + const double fx = (ingroup1 ? 0.5 : -0.5) * dx * fpair; + const double fy = (ingroup1 ? 0.5 : -0.5) * dy * fpair; + const double fz = (ingroup1 ? 0.5 : -0.5) * dz * fpair; + + if (newton || i < nlocal) { + fatom[i][0] += fx; + fatom[i][1] += fy; + fatom[i][2] += fz; + } + if (newton || j < nlocal) { + fatom[j][0] += fx; + fatom[j][1] += fy; + fatom[j][2] += fz; + } + } +} + +/* ---------------------------------------------------------------------- */ + +int ComputeHeatFluxVirialTally::pack_reverse_comm(int n, int first, double *buf) +{ + int i, m, last; + + m = 0; + last = first + n; + for (i = first; i < last; i++) { + buf[m++] = fatom[i][0]; + buf[m++] = fatom[i][1]; + buf[m++] = fatom[i][2]; + } + return m; +} + +/* ---------------------------------------------------------------------- */ + +void ComputeHeatFluxVirialTally::unpack_reverse_comm(int n, int *list, double *buf) +{ + int i, j, m; + + m = 0; + for (i = 0; i < n; i++) { + j = list[i]; + fatom[j][0] += buf[m++]; + fatom[j][1] += buf[m++]; + fatom[j][2] += buf[m++]; + } +} + +/* ---------------------------------------------------------------------- */ + +double ComputeHeatFluxVirialTally::compute_scalar() +{ + // need to collect contributions from ghost atoms + // because we need to use local velocities to compute heat flux + if (invoked_peratom != update->ntimestep) compute_peratom(); + + invoked_scalar = update->ntimestep; + if ((did_setup != invoked_scalar) || (update->eflag_global != invoked_scalar)) + error->all(FLERR, "Energy was not tallied on needed timestep"); + + // sum heat flux across procs + double hflux = 0.0; + for (int i = 0; i < atom->nlocal; i++) + hflux += + fatom[i][0] * atom->v[i][0] + fatom[i][1] * atom->v[i][1] + fatom[i][2] * atom->v[i][2]; + + MPI_Allreduce(&hflux, &scalar, 1, MPI_DOUBLE, MPI_SUM, world); + + return scalar; +} + +/* ---------------------------------------------------------------------- */ + +void ComputeHeatFluxVirialTally::compute_peratom() +{ + invoked_peratom = update->ntimestep; + if ((did_setup != invoked_peratom) || (update->eflag_global != invoked_peratom)) + error->all(FLERR, "Energy was not tallied on needed timestep"); + + // collect contributions from ghost atoms + + if (force->newton_pair) { + comm->reverse_comm_compute(this); + + // clear out ghost atom data after it has been collected to local atoms + const int nall = atom->nlocal + atom->nghost; + for (int i = atom->nlocal; i < nall; ++i) + for (int j = 0; j < size_peratom_cols; ++j) fatom[i][j] = 0.0; + } +} + +/* ---------------------------------------------------------------------- + memory usage of local atom-based array +------------------------------------------------------------------------- */ + +double ComputeHeatFluxVirialTally::memory_usage() +{ + double bytes = (nmax < 0) ? 0 : nmax * size_peratom_cols * sizeof(double); + return bytes; +} diff --git a/src/TALLY/compute_heat_flux_virial_tally.h b/src/TALLY/compute_heat_flux_virial_tally.h new file mode 100644 index 0000000000..d2a3d39a7d --- /dev/null +++ b/src/TALLY/compute_heat_flux_virial_tally.h @@ -0,0 +1,64 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef COMPUTE_CLASS +// clang-format off +ComputeStyle(heat/flux/virial/tally,ComputeHeatFluxVirialTally); +// clang-format on +#else + +#ifndef LMP_COMPUTE_HEAT_FLUX_VIRIAL_TALLY_H +#define LMP_COMPUTE_HEAT_FLUX_VIRIAL_TALLY_H + +#include "compute.h" + +namespace LAMMPS_NS { + +class ComputeHeatFluxVirialTally : public Compute { + + public: + ComputeHeatFluxVirialTally(class LAMMPS *, int, char **); + virtual ~ComputeHeatFluxVirialTally(); + + void init(); + + double compute_scalar(); + void compute_peratom(); + + int pack_reverse_comm(int, int, double *); + void unpack_reverse_comm(int, int *, double *); + double memory_usage(); + + void pair_setup_callback(int, int); + void pair_tally_callback(int, int, int, int, double, double, double, double, double, double); + + private: + bigint did_setup; + int nmax, igroup2, groupbit2; + double **fatom; +}; + +} // namespace LAMMPS_NS + +#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. + +*/ diff --git a/src/USER-MISC/fix_npt_cauchy.cpp b/src/USER-MISC/fix_npt_cauchy.cpp index 2390872631..e58632635f 100644 --- a/src/USER-MISC/fix_npt_cauchy.cpp +++ b/src/USER-MISC/fix_npt_cauchy.cpp @@ -671,6 +671,7 @@ int FixNPTCauchy::setmask() mask |= INITIAL_INTEGRATE; mask |= FINAL_INTEGRATE; mask |= INITIAL_INTEGRATE_RESPA; + mask |= PRE_FORCE_RESPA; mask |= FINAL_INTEGRATE_RESPA; if (pre_exchange_flag) mask |= PRE_EXCHANGE; return mask; @@ -1032,7 +1033,12 @@ void FixNPTCauchy::initial_integrate_respa(int /*vflag*/, int ilevel, int /*iloo nve_x(); if (pstat_flag) remap(); } +} +/* ---------------------------------------------------------------------- */ + +void FixNPTCauchy::pre_force_respa(int /*vflag*/, int ilevel, int /*iloop*/) +{ // if barostat, redo KSpace coeffs at outermost level, // since volume has changed diff --git a/src/USER-MISC/fix_npt_cauchy.h b/src/USER-MISC/fix_npt_cauchy.h index 1348b1bce4..80122ad0ac 100644 --- a/src/USER-MISC/fix_npt_cauchy.h +++ b/src/USER-MISC/fix_npt_cauchy.h @@ -35,6 +35,7 @@ class FixNPTCauchy : public Fix { virtual void initial_integrate(int); virtual void final_integrate(); void initial_integrate_respa(int, int, int); + void pre_force_respa(int, int, int); void final_integrate_respa(int, int); virtual void pre_exchange(); double compute_scalar(); diff --git a/src/USER-MISC/pair_drip.cpp b/src/USER-MISC/pair_drip.cpp index 97f5ca439e..a59d74bab9 100644 --- a/src/USER-MISC/pair_drip.cpp +++ b/src/USER-MISC/pair_drip.cpp @@ -366,10 +366,7 @@ void PairDRIP::compute(int eflag, int vflag) f[j][0] += fj[0]; f[j][1] += fj[1]; f[j][2] += fj[2]; - - // multiply 2 since v_tally has a 0.5 coeff - fj[0] *= 2; fj[1] *= 2; fj[2] *= 2; - if (vflag_atom) v_tally(j, fj, x[j]); + if (vflag_either) v_tally2_newton(j, fj, x[j]); } } //loop over jj @@ -377,10 +374,7 @@ void PairDRIP::compute(int eflag, int vflag) f[i][0] += fi[0]; f[i][1] += fi[1]; f[i][2] += fi[2]; - - // multiply 2 since v_tally has a 0.5 coeff - fi[0] *= 2; fi[1] *= 2; fi[2] *= 2; - if (vflag_atom) v_tally(i, fi, x[i]); + if (vflag_either) v_tally2_newton(i, fi, x[i]); } // loop over ii @@ -529,22 +523,13 @@ double PairDRIP::calc_repulsive(int const i, int const j, Param& p, f[nbj3][k] += fnbj3[k]; } - if (vflag_atom) { - // multiply since v_tally has a 0.5 coeff - for (int k = 0; k < DIM; k++) { - fnbi1[k] *= 2; - fnbi2[k] *= 2; - fnbi3[k] *= 2; - fnbj1[k] *= 2; - fnbj2[k] *= 2; - fnbj3[k] *= 2; - } - v_tally(nbi1, fnbi1, x[nbi1]); - v_tally(nbi2, fnbi2, x[nbi2]); - v_tally(nbi3, fnbi3, x[nbi3]); - v_tally(nbj1, fnbj1, x[nbj1]); - v_tally(nbj2, fnbj2, x[nbj2]); - v_tally(nbj3, fnbj3, x[nbj3]); + if (vflag_either) { + v_tally2_newton(nbi1, fnbi1, x[nbi1]); + v_tally2_newton(nbi2, fnbi2, x[nbi2]); + v_tally2_newton(nbi3, fnbi3, x[nbi3]); + v_tally2_newton(nbj1, fnbj1, x[nbj1]); + v_tally2_newton(nbj2, fnbj2, x[nbj2]); + v_tally2_newton(nbj3, fnbj3, x[nbj3]); } return phi; diff --git a/src/USER-MISC/pair_e3b.cpp b/src/USER-MISC/pair_e3b.cpp index e6d5935d86..a904939e42 100644 --- a/src/USER-MISC/pair_e3b.cpp +++ b/src/USER-MISC/pair_e3b.cpp @@ -1,4 +1,3 @@ -// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories @@ -17,44 +16,45 @@ #include "pair_e3b.h" +#include "atom.h" +#include "citeme.h" +#include "comm.h" +#include "domain.h" +#include "error.h" +#include "force.h" +#include "memory.h" +#include "neigh_list.h" +#include "neighbor.h" +#include "update.h" + #include #include -#include - -#include "atom.h" -#include "neighbor.h" -#include "neigh_list.h" -#include "force.h" -#include "comm.h" -#include "memory.h" -#include "error.h" -#include "update.h" -#include "domain.h" -#include "citeme.h" //these are defined here to avoid confusing hardcoded indices, but //they do not allow flexibility. If they are changed the code will break #define DIM 3 -#define NUMH 2 //number of hydrogen atoms per water molecule -#define NUMO 2 //number of oxygen atoms per pair of water molecules -#define BOND_DELTA 1.01 //buffer for OH bonds that aren't perfectly rigid +#define NUMH 2 //number of hydrogen atoms per water molecule +#define NUMO 2 //number of oxygen atoms per pair of water molecules +#define BOND_DELTA 1.01 //buffer for OH bonds that aren't perfectly rigid + +static constexpr double NOT_SET = 1.024e300; using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- */ -PairE3B::PairE3B(LAMMPS *lmp) : Pair(lmp),pairPerAtom(10) +PairE3B::PairE3B(LAMMPS *lmp) : Pair(lmp), pairPerAtom(10) { single_enable = 0; restartinfo = 0; one_coeff = 1; - nextra=4; //store and tally pot energy terms eA, eB, eC, and e2 + nextra = 4; //store and tally pot energy terms eA, eB, eC, and e2 pvector = new double[nextra]; allocatedE3B = false; - pairO = nullptr; - pairH = nullptr; - exps = nullptr; - del3 = nullptr; + pairO = nullptr; + pairH = nullptr; + exps = nullptr; + del3 = nullptr; fpair3 = nullptr; sumExp = nullptr; } @@ -87,23 +87,22 @@ PairE3B::~PairE3B() void PairE3B::compute(int eflag, int vflag) { - int i,j,k,h,ii,jj,hh,kk,inum,jnum,otherO; - double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair,rsq,tmpexp; - double fxtmp,fytmp,fztmp,fix,fiy,fiz; - double delxh,delyh,delzh,rsqh,tmpr; - double scFact1,scFact2,scEng,scDer; - int *ilist,*jlist,*numneigh,**firstneigh; + int i, j, k, h, ii, jj, hh, kk, inum, jnum, otherO; + double xtmp, ytmp, ztmp, delx, dely, delz, evdwl, fpair, rsq, tmpexp; + double fxtmp, fytmp, fztmp, fix, fiy, fiz; + double delxh, delyh, delzh, rsqh, tmpr; + double scFact1, scFact2, scEng, scDer; + int *ilist, *jlist, *numneigh, **firstneigh; bool addedH; - if (natoms != atom->natoms) - error->all(FLERR,"pair E3B requires a fixed number of atoms"); + if (natoms != atom->natoms) error->all(FLERR, "pair E3B requires a fixed number of atoms"); - ev_init(eflag,vflag); + ev_init(eflag, vflag); //clear sumExp array - memset(sumExp,0.0,nbytes); + memset(sumExp, 0.0, nbytes); evdwl = 0.0; - pvector[0]=pvector[1]=pvector[2]=pvector[3]=0.0; + pvector[0] = pvector[1] = pvector[2] = pvector[3] = 0.0; double **x = atom->x; double **f = atom->f; @@ -120,8 +119,7 @@ void PairE3B::compute(int eflag, int vflag) // loop over half neighbor list of my atoms for (ii = 0; ii < inum; ii++) { i = ilist[ii]; - if (type[i]!=typeO) - continue; + if (type[i] != typeO) continue; xtmp = x[i][0]; ytmp = x[i][1]; @@ -130,42 +128,41 @@ void PairE3B::compute(int eflag, int vflag) // two-body interactions jlist = firstneigh[i]; - jnum = numneigh[i]; + jnum = numneigh[i]; for (jj = 0; jj < jnum; jj++) { j = jlist[jj]; j &= NEIGHMASK; //skip unless O-O interaction - if (type[j]!=typeO) - continue; + if (type[j] != typeO) continue; delx = xtmp - x[j][0]; dely = ytmp - x[j][1]; delz = ztmp - x[j][2]; - rsq = delx*delx + dely*dely + delz*delz; //OO distance + rsq = delx * delx + dely * dely + delz * delz; //OO distance //two body interaction //not shifted b/c k2=4.87/A, so at cutoff (5.2A) e^(-kr) = 1e-11 if (rsq < rc2sq) { - tmpr = sqrt(rsq); - tmpexp = e2 * exp(-k2*tmpr); - fpair = k2 * tmpexp / tmpr; + tmpr = sqrt(rsq); + tmpexp = e2 * exp(-k2 * tmpr); + fpair = k2 * tmpexp / tmpr; - fxtmp = delx*fpair; - fytmp = dely*fpair; - fztmp = delz*fpair; - fix += fxtmp; - fiy += fytmp; - fiz += fztmp; + fxtmp = delx * fpair; + fytmp = dely * fpair; + fztmp = delz * fpair; + fix += fxtmp; + fiy += fytmp; + fiz += fztmp; f[j][0] -= fxtmp; f[j][1] -= fytmp; f[j][2] -= fztmp; if (evflag) { - ev_tally(i,j,nlocal,newton_pair,tmpexp,0.0,fpair,delx,dely,delz); + ev_tally(i, j, nlocal, newton_pair, tmpexp, 0.0, fpair, delx, dely, delz); pvector[0] += tmpexp; } - } //end if rsqmap(tag[otherO]+hh+1); + for (kk = 0; kk < NUMO; kk++) { + k = pairO[npair][kk]; + otherO = pairO[npair][(kk + 1) % 2]; + for (hh = 0; hh < NUMH; hh++) { + h = atom->map(tag[otherO] + hh + 1); //if hydrogen atom is missing, bond potential or shake will //catch this, so don't need to check here //if (h<0) // error->one(FLERR,"hydrogen atom missing"); - h = domain->closest_image(otherO,h); + h = domain->closest_image(otherO, h); pairH[npair][kk][hh] = h; delxh = x[k][0] - x[h][0]; delyh = x[k][1] - x[h][1]; delzh = x[k][2] - x[h][2]; - rsqh = delxh*delxh + delyh*delyh + delzh*delzh; + rsqh = delxh * delxh + delyh * delyh + delzh * delzh; if (rsqh < rc3sq) { - tmpr = sqrt(rsqh); - tmpexp = exp(-k3*tmpr); + tmpr = sqrt(rsqh); + tmpexp = exp(-k3 * tmpr); if (tmpr > rs) { - scFact1 = rc3-tmpr; - scFact2 = sc_num + 2*tmpr; - scEng = scFact1*scFact1*scFact2*sc_denom; - scDer = k3*scEng - 6*scFact1*(rs-tmpr)*sc_denom; - } else { + scFact1 = rc3 - tmpr; + scFact2 = sc_num + 2 * tmpr; + scEng = scFact1 * scFact1 * scFact2 * sc_denom; + scDer = k3 * scEng - 6 * scFact1 * (rs - tmpr) * sc_denom; + } else { scDer = k3; scEng = 1.0; } //need to keep fpair3 separate from del3 for virial - fpair3[npair][kk][hh] = scDer*tmpexp/tmpr; - tmpexp *= scEng; - exps[npair][kk][hh] = tmpexp; + fpair3[npair][kk][hh] = scDer * tmpexp / tmpr; + tmpexp *= scEng; + exps[npair][kk][hh] = tmpexp; del3[npair][kk][hh][0] = delxh; del3[npair][kk][hh][1] = delyh; del3[npair][kk][hh][2] = delzh; //accumulate global vector of sum(e^kr) //tags start at 1, so subtract one to index sumExp - sumExp[tag[k]-1] += tmpexp; - sumExp[tag[h]-1] += tmpexp; + sumExp[tag[k] - 1] += tmpexp; + sumExp[tag[h] - 1] += tmpexp; addedH = true; } else { - exps [npair][kk][hh] = 0.0; + exps[npair][kk][hh] = 0.0; fpair3[npair][kk][hh] = 0.0; - } //if < rc3sq - } //end loop through 2 Hs - } //end for kk in NUMO + } //if < rc3sq + } //end loop through 2 Hs + } //end for kk in NUMO //if added a pair, check if array is too small and grow if (addedH) { npair++; - if (npair >= pairmax) - error->one(FLERR,"neigh is too small"); + if (npair >= pairmax) error->one(FLERR, "neigh is too small"); } - } //end if < rc3deltaSq - } //end for jj neigh + } //end if < rc3deltaSq + } //end for jj neigh //add 2-body forces on i f[i][0] += fix; f[i][1] += fiy; f[i][2] += fiz; - } //end for ii + } //end for ii //communicate sumExp array //tested that no change in speed with MPI_IN_PLACE - MPI_Allreduce(MPI_IN_PLACE,sumExp,maxID,MPI_DOUBLE,MPI_SUM,world); + MPI_Allreduce(MPI_IN_PLACE, sumExp, maxID, MPI_DOUBLE, MPI_SUM, world); //now loop through list of pairs, calculating 3body forces - int j2,otherH; - double partA,partB,partC; + int j2, otherH; + double partA, partB, partC; for (ii = 0; ii < npair; ii++) { - for (kk=0; kkntypes; - memory->create(setflag,n+1,n+1,"pair:setflag"); - memory->create(cutsq,n+1,n+1,"pair:cutsq"); + memory->create(setflag, n + 1, n + 1, "pair:setflag"); + memory->create(cutsq, n + 1, n + 1, "pair:cutsq"); } void PairE3B::allocateE3B() @@ -349,28 +344,26 @@ void PairE3B::allocateE3B() allocatedE3B = true; //TODO: get memory->grow working for 4d arrays - pairmax = atom->nlocal*pairPerAtom; //initial guess for size of pair lists - memory->create(pairO ,pairmax,NUMO ,"pair:pairO"); - memory->create(pairH ,pairmax,NUMO,NUMH ,"pair:pairH"); - memory->create(exps ,pairmax,NUMO,NUMH ,"pair:exps"); - memory->create(fpair3,pairmax,NUMO,NUMH ,"pair:fpair3"); - memory->create(del3 ,pairmax,NUMO,NUMH,DIM,"pair:del3"); + pairmax = atom->nlocal * pairPerAtom; //initial guess for size of pair lists + memory->create(pairO, pairmax, NUMO, "pair:pairO"); + memory->create(pairH, pairmax, NUMO, NUMH, "pair:pairH"); + memory->create(exps, pairmax, NUMO, NUMH, "pair:exps"); + memory->create(fpair3, pairmax, NUMO, NUMH, "pair:fpair3"); + memory->create(del3, pairmax, NUMO, NUMH, DIM, "pair:del3"); //set del3 to zero to silence valgrind memcheck errors //don't need to do this in every call to compute() because we set //exps and fpair3 to zero, and all uses of del3 are multiplied by one of those - int ii,jj,kk,ll; - for (ii=0; iinatoms; - maxID=find_maxID(); - if (!natoms) - error->all(FLERR,"No atoms found"); - memory->create(sumExp,maxID,"pair:sumExp"); + natoms = atom->natoms; + maxID = find_maxID(); + if (!natoms) error->all(FLERR, "No atoms found"); + memory->create(sumExp, maxID, "pair:sumExp"); nbytes = sizeof(double) * maxID; } @@ -380,8 +373,8 @@ void PairE3B::allocateE3B() void PairE3B::settings(int narg, char **arg) { - if (narg != 1) error->all(FLERR,"Illegal pair_style command"); - typeO=utils::inumeric(FLERR,arg[0],false,lmp); + if (narg != 1) error->all(FLERR, "Illegal pair_style command"); + typeO = utils::inumeric(FLERR, arg[0], false, lmp); } /* ---------------------------------------------------------------------- @@ -393,76 +386,66 @@ void PairE3B::coeff(int narg, char **arg) if (!allocated) allocate(); //1=* 2=* 3/4=1st keyword/value - if (narg < 4) - error->all(FLERR,"There must be at least one keyword given to pair_coeff"); + if (narg < 4) error->all(FLERR, "There must be at least one keyword given to pair_coeff"); - // ensure I,J args are * * - if (strcmp(arg[0],"*") != 0 || strcmp(arg[1],"*") != 0) - error->all(FLERR,"Incorrect args for pair coefficients"); - - // clear setflag since coeff() called once with I,J = * * + // clear setflag since coeff() called once with I,J = * * int n = atom->ntypes; for (int i = 1; i <= n; i++) - for (int j = i; j <= n; j++) - setflag[i][j] = 0; + for (int j = i; j <= n; j++) setflag[i][j] = 0; - setflag[typeO][typeO]=1; + setflag[typeO][typeO] = 1; //parse keyword/value pairs - double bondL=0.0; //OH bond length - bool repeatFlag=false; - int presetFlag; + double bondL = 0.0; //OH bond length + bool repeatFlag = false; //clear parameters - e2=ea=eb=ec=k3=k2=NAN; - rs=rc3=rc2=0.0; + e2 = ea = eb = ec = k3 = k2 = NOT_SET; + rs = rc3 = rc2 = 0.0; - int iarg = 2; //beginning of keyword/value pairs + int iarg = 2; //beginning of keyword/value pairs while (iarg < narg) { char *keyword = arg[iarg++]; - if (checkKeyword(keyword,"Ea",1,narg-iarg)) - ea=utils::numeric(FLERR,arg[iarg++],false,lmp); - else if (checkKeyword(keyword,"Eb",1,narg-iarg)) - eb=utils::numeric(FLERR,arg[iarg++],false,lmp); - else if (checkKeyword(keyword,"Ec",1,narg-iarg)) - ec=utils::numeric(FLERR,arg[iarg++],false,lmp); - else if (checkKeyword(keyword,"K3",1,narg-iarg)) - k3=utils::numeric(FLERR,arg[iarg++],false,lmp); - else if (checkKeyword(keyword,"Rs",1,narg-iarg)) - rs=utils::numeric(FLERR,arg[iarg++],false,lmp); - else if (checkKeyword(keyword,"Rc3",1,narg-iarg)) - rc3=utils::numeric(FLERR,arg[iarg++],false,lmp); - else if (checkKeyword(keyword,"Rc2",1,narg-iarg)) - rc2=utils::numeric(FLERR,arg[iarg++],false,lmp); - else if (checkKeyword(keyword,"bondL",1,narg-iarg)) - bondL=utils::numeric(FLERR,arg[iarg++],false,lmp); - else if (checkKeyword(keyword,"E2",1,narg-iarg)) - e2=utils::numeric(FLERR,arg[iarg++],false,lmp); - else if (checkKeyword(keyword,"K2",1,narg-iarg)) - k2=utils::numeric(FLERR,arg[iarg++],false,lmp); - else if (checkKeyword(keyword,"neigh",1,narg-iarg)) - pairPerAtom=utils::inumeric(FLERR,arg[iarg++],false,lmp); - else if (checkKeyword(keyword,"preset",1,narg-iarg)) { - presetFlag=utils::inumeric(FLERR,arg[iarg++],false,lmp); - presetParam(presetFlag,repeatFlag,bondL); - } else { - char str[256]; - snprintf(str,256,"Keyword %s is unknown",keyword); - error->all(FLERR,str); - } + if (checkKeyword(keyword, "Ea", 1, narg - iarg)) + ea = utils::numeric(FLERR, arg[iarg++], false, lmp); + else if (checkKeyword(keyword, "Eb", 1, narg - iarg)) + eb = utils::numeric(FLERR, arg[iarg++], false, lmp); + else if (checkKeyword(keyword, "Ec", 1, narg - iarg)) + ec = utils::numeric(FLERR, arg[iarg++], false, lmp); + else if (checkKeyword(keyword, "K3", 1, narg - iarg)) + k3 = utils::numeric(FLERR, arg[iarg++], false, lmp); + else if (checkKeyword(keyword, "Rs", 1, narg - iarg)) + rs = utils::numeric(FLERR, arg[iarg++], false, lmp); + else if (checkKeyword(keyword, "Rc3", 1, narg - iarg)) + rc3 = utils::numeric(FLERR, arg[iarg++], false, lmp); + else if (checkKeyword(keyword, "Rc2", 1, narg - iarg)) + rc2 = utils::numeric(FLERR, arg[iarg++], false, lmp); + else if (checkKeyword(keyword, "bondL", 1, narg - iarg)) + bondL = utils::numeric(FLERR, arg[iarg++], false, lmp); + else if (checkKeyword(keyword, "E2", 1, narg - iarg)) + e2 = utils::numeric(FLERR, arg[iarg++], false, lmp); + else if (checkKeyword(keyword, "K2", 1, narg - iarg)) + k2 = utils::numeric(FLERR, arg[iarg++], false, lmp); + else if (checkKeyword(keyword, "neigh", 1, narg - iarg)) + pairPerAtom = utils::inumeric(FLERR, arg[iarg++], false, lmp); + else if (checkKeyword(keyword, "preset", 1, narg - iarg)) { + int presetFlag = utils::inumeric(FLERR, arg[iarg++], false, lmp); + presetParam(presetFlag, repeatFlag, bondL); + } else + error->all(FLERR, "Keyword {} is unknown", keyword); } checkInputs(bondL); //cutmax for neighbor listing - cutmax = std::max(rc2,rc3); - rc2sq = rc2*rc2; - rc3sq = rc3*rc3; - rc3deltaSq = (rc3+bondL)*(rc3+bondL); + cutmax = MAX(rc2, rc3); + rc2sq = rc2 * rc2; + rc3sq = rc3 * rc3; + rc3deltaSq = (rc3 + bondL) * (rc3 + bondL); - double tmpfact=1.0/(rc3-rs); - sc_denom=tmpfact*tmpfact*tmpfact; - sc_num=rc3-3*rs; + double tmpfact = 1.0 / (rc3 - rs); + sc_denom = tmpfact * tmpfact * tmpfact; + sc_num = rc3 - 3 * rs; } /* ---------------------------------------------------------------------- @@ -471,138 +454,131 @@ void PairE3B::coeff(int narg, char **arg) void PairE3B::init_style() { - if (atom->tag_enable == 0) - error->all(FLERR,"Pair style E3B requires atom IDs"); - if (force->newton_pair == 0) - error->all(FLERR,"Pair style E3B requires newton pair on"); - if (typeO<1 || typeO>atom->ntypes) - error->all(FLERR,"Invalid Otype: out of bounds"); + if (atom->tag_enable == 0) error->all(FLERR, "Pair style E3B requires atom IDs"); + if (force->newton_pair == 0) error->all(FLERR, "Pair style E3B requires newton pair on"); + if (typeO < 1 || typeO > atom->ntypes) error->all(FLERR, "Invalid Otype: out of bounds"); // need a half neighbor list - neighbor->request(this,instance_me); + neighbor->request(this, instance_me); - if (!force->pair_match("tip4p",false,0)) - if (comm->me==0) error->warning(FLERR,"E3B pair_style is designed for use with hybrid/overlay tip4p style"); + if (!force->pair_match("tip4p", false, 0)) + if (comm->me == 0) + error->warning(FLERR, "E3B pair_style is designed for use with hybrid/overlay tip4p style"); if (!allocatedE3B) allocateE3B(); } - static const char cite_E3B1[] = - "Explicit Three-Body (E3B) potential for water:\n\n" - "@article{kumar_water_2008,\n" - "title = {Water Simulation Model with Explicit Three-Molecule Interactions},\n" - "volume = {112},\n" - "doi = {10.1021/jp8009468},\n" - "number = {28},\n" - "journal = {J Phys. Chem. B},\n" - "author = {Kumar, R. and Skinner, J. L.},\n" - "year = {2008},\n" - "pages = {8311--8318}\n" - "}\n\n"; + "Explicit Three-Body (E3B) potential for water:\n\n" + "@article{kumar_water_2008,\n" + "title = {Water Simulation Model with Explicit Three-Molecule Interactions},\n" + "volume = {112},\n" + "doi = {10.1021/jp8009468},\n" + "number = {28},\n" + "journal = {J Phys. Chem. B},\n" + "author = {Kumar, R. and Skinner, J. L.},\n" + "year = {2008},\n" + "pages = {8311--8318}\n" + "}\n\n"; static const char cite_E3B2[] = - "Explicit Three-Body (E3B) potential for water:\n\n" - "@article{tainter_robust_2011,\n" - "title = {Robust three-body water simulation model},\n" - "volume = {134},\n" - "doi = {10.1063/1.3587053},\n" - "number = {18},\n" - "journal = {J. Chem. Phys},\n" - "author = {Tainter, C. J. and Pieniazek, P. A. and Lin, Y.-S. and Skinner, J. L.},\n" - "year = {2011},\n" - "pages = {184501}\n" - "}\n\n"; + "Explicit Three-Body (E3B) potential for water:\n\n" + "@article{tainter_robust_2011,\n" + "title = {Robust three-body water simulation model},\n" + "volume = {134},\n" + "doi = {10.1063/1.3587053},\n" + "number = {18},\n" + "journal = {J. Chem. Phys},\n" + "author = {Tainter, C. J. and Pieniazek, P. A. and Lin, Y.-S. and Skinner, J. L.},\n" + "year = {2011},\n" + "pages = {184501}\n" + "}\n\n"; static const char cite_E3B3[] = - "Explicit Three-Body (E3B) potential for water:\n\n" - "@article{tainter_reparametrized_2015,\n" - "title = {Reparametrized {E3B} (Explicit Three-Body) Water Model Using the {TIP4P/2005} Model as a Reference},\n" - "volume = {11},\n" - "doi = {10.1021/acs.jctc.5b00117},\n" - "number = {5},\n" - "journal = {J. Chem. Theory Comput.},\n" - "author = {Tainter, Craig J. and Shi, Liang and Skinner, James L.},\n" - "year = {2015},\n" - "pages = {2268--2277}\n" - "}\n\n"; + "Explicit Three-Body (E3B) potential for water:\n\n" + "@article{tainter_reparametrized_2015,\n" + "title = {Reparametrized {E3B} (Explicit Three-Body) Water Model Using the {TIP4P/2005} Model " + "as a Reference},\n" + "volume = {11},\n" + "doi = {10.1021/acs.jctc.5b00117},\n" + "number = {5},\n" + "journal = {J. Chem. Theory Comput.},\n" + "author = {Tainter, Craig J. and Shi, Liang and Skinner, James L.},\n" + "year = {2015},\n" + "pages = {2268--2277}\n" + "}\n\n"; -void PairE3B::presetParam(const int flag,bool &repeatFlag,double &bondL) { - if (repeatFlag) { - error->all(FLERR, - "Cannot request two different sets of preset parameters"); - } - repeatFlag=true; +void PairE3B::presetParam(const int flag, bool &repeatFlag, double &bondL) +{ + if (repeatFlag) error->all(FLERR, "Cannot request two different sets of preset parameters"); + repeatFlag = true; - if (!std::isnan(ea) || !std::isnan(eb) || !std::isnan(ec) || - !std::isnan(e2) || !std::isnan(k3) || !std::isnan(k2) || - bondL!=0.0 || rs!=0.0 || rc3!=0.0 || rc2!=0.0 ) - error->all(FLERR,"Preset keyword will overwrite another keyword setting"); + if (ea != NOT_SET || eb != NOT_SET || ec != NOT_SET || e2 != NOT_SET || k3 != NOT_SET || + k2 != NOT_SET || bondL != 0.0 || rs != 0.0 || rc3 != 0.0 || rc2 != 0.0) + error->all(FLERR, "Preset keyword will overwrite another keyword setting"); - double econv=1.0,lconv=1.0; - if (strcmp(update->unit_style,"real") == 0) { - econv=1.0/4.184; - lconv=1.0; - } else if (strcmp(update->unit_style,"metal") == 0) { - econv=0.103653271; - lconv=1.0; - } else if (strcmp(update->unit_style,"si") == 0) { - econv=1.660578e-21; - lconv=1e-10; - } else if (strcmp(update->unit_style,"cgs") == 0) { - econv=1.660578e-14; - lconv=1e-8; - } else { - char str[256]; - snprintf(str,256, - "Pre-defined E3B parameters have not been set for %s units.", - update->unit_style); - error->all(FLERR,str); - } + double econv = 1.0, lconv = 1.0; + if (strcmp(update->unit_style, "real") == 0) { + econv = 1.0 / 4.184; + lconv = 1.0; + } else if (strcmp(update->unit_style, "metal") == 0) { + econv = 0.103653271; + lconv = 1.0; + } else if (strcmp(update->unit_style, "si") == 0) { + econv = 1.660578e-21; + lconv = 1e-10; + } else if (strcmp(update->unit_style, "cgs") == 0) { + econv = 1.660578e-14; + lconv = 1e-8; + } else + error->all(FLERR, "Pre-defined E3B parameters have not been set for {} units.", + update->unit_style); //here parameters are defined in kJ/mol and A //they will be converted to the lammps units after - if (flag==2008) { - error->all(FLERR,"\"preset 2008\" is not yet supported, because this would require distinct k3 coefficients, use \"preset 2011\" or \"preset 2015\""); + if (flag == 2008) { + error->all(FLERR, + "'preset 2008' is not yet supported, because this would require distinct k3 " + "coefficients, use 'preset 2011' or 'preset 2015'"); if (lmp->citeme) lmp->citeme->add(cite_E3B1); - ea = 4699.6; - eb =-2152.9; - ec = 1312.7; + ea = 4699.6; + eb = -2152.9; + ec = 1312.7; //ka = 1.0/1.88; //kb = 1.0/1.71; //kc = 1.0/1.56; - e2 = 1.925e6; - k2 = 4.67; - rs = 5.0; + e2 = 1.925e6; + k2 = 4.67; + rs = 5.0; rc3 = 5.2; rc2 = 5.2; bondL = 0.9572; - } else if (flag==2011) { + } else if (flag == 2011) { if (lmp->citeme) lmp->citeme->add(cite_E3B2); - ea = 1745.7; - eb =-4565.0; - ec = 7606.8; - k3 = 1.907; - e2 = 2.349e6; - k2 = 4.872; - rs = 5.0; + ea = 1745.7; + eb = -4565.0; + ec = 7606.8; + k3 = 1.907; + e2 = 2.349e6; + k2 = 4.872; + rs = 5.0; rc3 = 5.2; rc2 = 5.2; bondL = 0.9572; - } else if (flag==2015) { + } else if (flag == 2015) { if (lmp->citeme) lmp->citeme->add(cite_E3B3); - ea = 150.0; - eb =-1005.0; - ec = 1880.0; - k3 = 1.907; - e2 = 0.453e6; - k2 = 4.872; - rs = 5.0; + ea = 150.0; + eb = -1005.0; + ec = 1880.0; + k3 = 1.907; + e2 = 0.453e6; + k2 = 4.872; + rs = 5.0; rc3 = 5.2; rc2 = 5.2; bondL = 0.9572; } else - error->all(FLERR,"Unknown argument: preset only takes 2011 or 2015 as arguments"); + error->all(FLERR, "Unknown argument: preset only takes 2011 or 2015 as arguments"); //convert units ea *= econv; @@ -614,7 +590,7 @@ void PairE3B::presetParam(const int flag,bool &repeatFlag,double &bondL) { rs *= lconv; rc2 *= lconv; rc3 *= lconv; - bondL *= lconv*BOND_DELTA; + bondL *= lconv * BOND_DELTA; } /* ---------------------------------------------------------------------- @@ -623,18 +599,15 @@ void PairE3B::presetParam(const int flag,bool &repeatFlag,double &bondL) { //pair.cpp::init uses this to set cutsq array, used for neighboring, etc double PairE3B::init_one(int i, int j) { - if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set"); + if (setflag[i][j] == 0) error->all(FLERR, "All pair coeffs are not set"); return cutmax; } -bool PairE3B::checkKeyword(const char *thiskey,const char *test,const int nVal, const int nRem) { - if (strcmp(thiskey,test) == 0) { - if (nRemall(FLERR,str); - } +bool PairE3B::checkKeyword(const char *thiskey, const char *test, const int nVal, const int nRem) +{ + if (strcmp(thiskey, test) == 0) { + if (nRem < nVal) error->all(FLERR, "Too few arguments to '{}' keyword.", test); return true; } return false; @@ -649,46 +622,34 @@ tagint PairE3B::find_maxID() tagint max = 0; tagint maxID; - for (int i = 0; i < nlocal; i++) max = MAX(max,tag[i]); - MPI_Allreduce(&max,&maxID,1,MPI_LMP_TAGINT,MPI_MAX,world); + for (int i = 0; i < nlocal; i++) max = MAX(max, tag[i]); + MPI_Allreduce(&max, &maxID, 1, MPI_LMP_TAGINT, MPI_MAX, world); return maxID; } -void PairE3B::checkInputs(const double &bondL) { +void PairE3B::checkInputs(const double &bondL) +{ //first check that all necessary values were set - if (rc2==0.0) - error->all(FLERR,"rc2 keyword missing"); - if (rs==0.0) - error->all(FLERR,"Rs keyword missing"); - if (rc3==0.0) - error->all(FLERR,"Rc3 keyword missing"); - if (bondL==0.0) - error->all(FLERR,"bondL keyword missing"); - if (std::isnan(ea)) - error->all(FLERR,"Ea keyword missing"); - if (std::isnan(eb)) - error->all(FLERR,"Eb keyword missing"); - if (std::isnan(ec)) - error->all(FLERR,"Ec keyword missing"); - if (std::isnan(k3)) - error->all(FLERR,"K3 keyword missing"); - if (std::isnan(e2)) - error->all(FLERR,"E2 keyword missing"); - if (std::isnan(k2)) - error->all(FLERR,"K2 keyword missing"); + if (rc2 == 0.0) error->all(FLERR, "rc2 keyword missing"); + if (rs == 0.0) error->all(FLERR, "Rs keyword missing"); + if (rc3 == 0.0) error->all(FLERR, "Rc3 keyword missing"); + if (bondL == 0.0) error->all(FLERR, "bondL keyword missing"); + if (ea == NOT_SET) error->all(FLERR, "Ea keyword missing"); + if (eb == NOT_SET) error->all(FLERR, "Eb keyword missing"); + if (ec == NOT_SET) error->all(FLERR, "Ec keyword missing"); + if (k3 == NOT_SET) error->all(FLERR, "K3 keyword missing"); + if (e2 == NOT_SET) error->all(FLERR, "E2 keyword missing"); + if (k2 == NOT_SET) error->all(FLERR, "K2 keyword missing"); //now test that values are within acceptable ranges - if (k2 < 0.0 or k3 < 0.0) - error->all(FLERR,"exponential decay is negative"); - if (bondL<0.0) - error->all(FLERR,"OH bond length is negative"); - if (rc2 < 0.0 || rc3 < 0.0 || rs < 0.0) - error->all(FLERR,"potential cutoff is negative"); - if (rs > rc3) - error->all(FLERR,"potential switching distance is larger than cutoff"); - if (rs==rc3) - error->warning(FLERR,"potential switching distance is equal to cutoff: this is untested and not conserve energy"); - if (pairPerAtom<0) - error->all(FLERR,"neigh is negative"); + if (k2 < 0.0 or k3 < 0.0) error->all(FLERR, "exponential decay is negative"); + if (bondL < 0.0) error->all(FLERR, "OH bond length is negative"); + if (rc2 < 0.0 || rc3 < 0.0 || rs < 0.0) error->all(FLERR, "potential cutoff is negative"); + if (rs > rc3) error->all(FLERR, "potential switching distance is larger than cutoff"); + if (rs == rc3) + error->warning(FLERR, + "potential switching distance is equal to cutoff: this is untested and not " + "conserve energy"); + if (pairPerAtom < 0) error->all(FLERR, "neigh is negative"); } diff --git a/src/compute_pair.cpp b/src/compute_pair.cpp index a5bf54d5ef..7e1b6fc062 100644 --- a/src/compute_pair.cpp +++ b/src/compute_pair.cpp @@ -14,12 +14,13 @@ #include "compute_pair.h" -#include -#include -#include "update.h" +#include "error.h" #include "force.h" #include "pair.h" -#include "error.h" +#include "update.h" + +#include +#include using namespace LAMMPS_NS; @@ -89,9 +90,9 @@ ComputePair::ComputePair(LAMMPS *lmp, int narg, char **arg) : ComputePair::~ComputePair() { - delete [] pstyle; - delete [] one; - delete [] vector; + delete[] pstyle; + delete[] one; + delete[] vector; } /* ---------------------------------------------------------------------- */ diff --git a/src/create_atoms.cpp b/src/create_atoms.cpp index 02efba7e93..2d11a5a3bc 100644 --- a/src/create_atoms.cpp +++ b/src/create_atoms.cpp @@ -596,10 +596,13 @@ void CreateAtoms::command(int narg, char **arg) // print status MPI_Barrier(world); - if (me == 0) - utils::logmesg(lmp,"Created {} atoms\n" - " create_atoms CPU = {:.3f} seconds\n", - atom->natoms - natoms_previous, MPI_Wtime() - time1); + if (me == 0) { + utils::logmesg(lmp,"Created {} atoms\n", atom->natoms - natoms_previous); + if (scaleflag) domain->print_box(" using lattice units in "); + else domain->print_box(" using box units in "); + utils::logmesg(lmp," create_atoms CPU = {:.3f} seconds\n", + MPI_Wtime() - time1); + } } /* ---------------------------------------------------------------------- diff --git a/src/dump.cpp b/src/dump.cpp index 1f54724925..ae7086af44 100644 --- a/src/dump.cpp +++ b/src/dump.cpp @@ -84,6 +84,7 @@ Dump::Dump(LAMMPS *lmp, int /*narg*/, char **arg) : Pointers(lmp) unit_flag = 0; unit_count = 0; delay_flag = 0; + write_header_flag = 1; maxfiles = -1; numfiles = 0; @@ -378,7 +379,7 @@ void Dump::write() if (multiproc) MPI_Allreduce(&bnme,&nheader,1,MPI_LMP_BIGINT,MPI_SUM,clustercomm); - if (filewriter) write_header(nheader); + if (filewriter && write_header_flag) write_header(nheader); // insure buf is sized for packing and communicating // use nmax to insure filewriter proc can receive info from others @@ -932,6 +933,13 @@ void Dump::modify_params(int narg, char **arg) else delay_flag = 0; iarg += 2; + } else if (strcmp(arg[iarg],"header") == 0) { + if (iarg+2 > narg) error->all(FLERR,"Illegal dump_modify command"); + if (strcmp(arg[iarg+1],"yes") == 0) write_header_flag = 1; + else if (strcmp(arg[iarg+1],"no") == 0) write_header_flag = 0; + else error->all(FLERR,"Illegal dump_modify command"); + iarg += 2; + } else if (strcmp(arg[iarg],"every") == 0) { if (iarg+2 > narg) error->all(FLERR,"Illegal dump_modify command"); int idump; diff --git a/src/dump.h b/src/dump.h index 05e09a929a..730d4c9ca9 100644 --- a/src/dump.h +++ b/src/dump.h @@ -79,6 +79,8 @@ class Dump : protected Pointers { int unit_flag; // 1 if dump should contain unit information int unit_count; // # of times the unit information was written int delay_flag; // 1 if delay output until delaystep + int write_header_flag; // 1 if write header, 0 if not + bigint delaystep; int refreshflag; // 1 if dump_modify refresh specified diff --git a/src/dump_custom.cpp b/src/dump_custom.cpp index 5f2acfda57..6c417026ca 100644 --- a/src/dump_custom.cpp +++ b/src/dump_custom.cpp @@ -193,16 +193,16 @@ DumpCustom::~DumpCustom() // could not do in constructor, b/c some derived classes process earg if (expand) { - for (int i = 0; i < nargnew; i++) delete [] earg[i]; + for (int i = 0; i < nargnew; i++) delete[] earg[i]; memory->sfree(earg); } - delete [] pack_choice; - delete [] vtype; + delete[] pack_choice; + delete[] vtype; memory->destroy(field2index); memory->destroy(argindex); - delete [] idregion; + delete[] idregion; memory->destroy(thresh_array); memory->destroy(thresh_op); memory->destroy(thresh_value); @@ -212,27 +212,27 @@ DumpCustom::~DumpCustom() for (int i = 0; i < nthreshlast; i++) { if (modify->nfix) modify->delete_fix(thresh_fixID[i]); - delete [] thresh_fixID[i]; + delete[] thresh_fixID[i]; } memory->sfree(thresh_fix); memory->sfree(thresh_fixID); memory->destroy(thresh_first); - for (int i = 0; i < ncompute; i++) delete [] id_compute[i]; + for (int i = 0; i < ncompute; i++) delete[] id_compute[i]; memory->sfree(id_compute); - delete [] compute; + delete[] compute; - for (int i = 0; i < nfix; i++) delete [] id_fix[i]; + for (int i = 0; i < nfix; i++) delete[] id_fix[i]; memory->sfree(id_fix); - delete [] fix; + delete[] fix; - for (int i = 0; i < nvariable; i++) delete [] id_variable[i]; + for (int i = 0; i < nvariable; i++) delete[] id_variable[i]; memory->sfree(id_variable); - delete [] variable; + delete[] variable; for (int i = 0; i < nvariable; i++) memory->destroy(vbuf[i]); - delete [] vbuf; + delete[] vbuf; - for (int i = 0; i < ncustom; i++) delete [] id_custom[i]; + for (int i = 0; i < ncustom; i++) delete[] id_custom[i]; memory->sfree(id_custom); memory->sfree(flag_custom); @@ -240,20 +240,20 @@ DumpCustom::~DumpCustom() memory->destroy(dchoose); memory->destroy(clist); - for (int i = 1; i <= ntypes; i++) delete [] typenames[i]; - delete [] typenames; + for (int i = 1; i <= ntypes; i++) delete[] typenames[i]; + delete[] typenames; if (vformat) { - for (int i = 0; i < nfield; i++) delete [] vformat[i]; - delete [] vformat; + for (int i = 0; i < nfield; i++) delete[] vformat[i]; + delete[] vformat; } if (format_column_user) { - for (int i = 0; i < nfield; i++) delete [] format_column_user[i]; - delete [] format_column_user; + for (int i = 0; i < nfield; i++) delete[] format_column_user[i]; + delete[] format_column_user; } - delete [] columns; + delete[] columns; } /* ---------------------------------------------------------------------- */ @@ -262,7 +262,7 @@ void DumpCustom::init_style() { // format = copy of default or user-specified line format - delete [] format; + delete[] format; if (format_line_user) format = utils::strdup(format_line_user); else format = utils::strdup(format_default); @@ -277,7 +277,7 @@ void DumpCustom::init_style() int i=0; for (auto word : words) { - delete [] vformat[i]; + delete[] vformat[i]; if (format_column_user[i]) vformat[i] = utils::strdup(std::string(format_column_user[i]) + " "); @@ -1429,6 +1429,7 @@ int DumpCustom::parse_fields(int narg, char **arg) ArgInfo argi(arg[iarg],ArgInfo::COMPUTE|ArgInfo::FIX|ArgInfo::VARIABLE |ArgInfo::DNAME|ArgInfo::INAME); argindex[iarg] = argi.get_index1(); + auto name = argi.get_name(); switch (argi.get_type()) { @@ -1443,21 +1444,19 @@ int DumpCustom::parse_fields(int narg, char **arg) pack_choice[iarg] = &DumpCustom::pack_compute; vtype[iarg] = Dump::DOUBLE; - n = modify->find_compute(argi.get_name()); - if (n < 0) error->all(FLERR,"Could not find dump custom compute ID"); + n = modify->find_compute(name); + if (n < 0) error->all(FLERR,"Could not find dump custom compute ID: {}",name); if (modify->compute[n]->peratom_flag == 0) - error->all(FLERR,"Dump custom compute does not compute per-atom info"); + error->all(FLERR,"Dump custom compute {} does not compute per-atom info",name); if (argi.get_dim() == 0 && modify->compute[n]->size_peratom_cols > 0) - error->all(FLERR, - "Dump custom compute does not calculate per-atom vector"); + error->all(FLERR,"Dump custom compute {} does not calculate per-atom vector",name); if (argi.get_dim() > 0 && modify->compute[n]->size_peratom_cols == 0) - error->all(FLERR, - "Dump custom compute does not calculate per-atom array"); + error->all(FLERR,"Dump custom compute {} does not calculate per-atom array",name); if (argi.get_dim() > 0 && argi.get_index1() > modify->compute[n]->size_peratom_cols) - error->all(FLERR,"Dump custom compute vector is accessed out-of-range"); + error->all(FLERR,"Dump custom compute {} vector is accessed out-of-range",name); - field2index[iarg] = add_compute(argi.get_name()); + field2index[iarg] = add_compute(name); break; // fix value = f_ID @@ -1467,19 +1466,19 @@ int DumpCustom::parse_fields(int narg, char **arg) pack_choice[iarg] = &DumpCustom::pack_fix; vtype[iarg] = Dump::DOUBLE; - n = modify->find_fix(argi.get_name()); - if (n < 0) error->all(FLERR,"Could not find dump custom fix ID"); + n = modify->find_fix(name); + if (n < 0) error->all(FLERR,"Could not find dump custom fix ID: {}",name); if (modify->fix[n]->peratom_flag == 0) - error->all(FLERR,"Dump custom fix does not compute per-atom info"); + error->all(FLERR,"Dump custom fix {} does not compute per-atom info",name); if (argi.get_dim() == 0 && modify->fix[n]->size_peratom_cols > 0) - error->all(FLERR,"Dump custom fix does not compute per-atom vector"); + error->all(FLERR,"Dump custom fix {} does not compute per-atom vector",name); if (argi.get_dim() > 0 && modify->fix[n]->size_peratom_cols == 0) - error->all(FLERR,"Dump custom fix does not compute per-atom array"); + error->all(FLERR,"Dump custom fix {} does not compute per-atom array",name); if (argi.get_dim() > 0 && argi.get_index1() > modify->fix[n]->size_peratom_cols) - error->all(FLERR,"Dump custom fix vector is accessed out-of-range"); + error->all(FLERR,"Dump custom fix {} vector is accessed out-of-range",name); - field2index[iarg] = add_fix(argi.get_name()); + field2index[iarg] = add_fix(name); break; // variable value = v_name @@ -1488,12 +1487,12 @@ int DumpCustom::parse_fields(int narg, char **arg) pack_choice[iarg] = &DumpCustom::pack_variable; vtype[iarg] = Dump::DOUBLE; - n = input->variable->find(argi.get_name()); - if (n < 0) error->all(FLERR,"Could not find dump custom variable name"); + n = input->variable->find(name); + if (n < 0) error->all(FLERR,"Could not find dump custom variable name {}",name); if (input->variable->atomstyle(n) == 0) - error->all(FLERR,"Dump custom variable is not atom-style variable"); + error->all(FLERR,"Dump custom variable {} is not atom-style variable",name); - field2index[iarg] = add_variable(argi.get_name()); + field2index[iarg] = add_variable(name); break; // custom per-atom floating point value = d_ID @@ -1503,14 +1502,14 @@ int DumpCustom::parse_fields(int narg, char **arg) vtype[iarg] = Dump::DOUBLE; tmp = -1; - n = atom->find_custom(argi.get_name(),tmp); + n = atom->find_custom(name,tmp); if (n < 0) - error->all(FLERR,"Could not find custom per-atom property ID"); + error->all(FLERR,"Could not find custom per-atom property ID: {}", name); if (tmp != 1) - error->all(FLERR,"Custom per-atom property ID is not floating point"); + error->all(FLERR,"Custom per-atom property ID {} is not floating point", name); - field2index[iarg] = add_custom(argi.get_name(),1); + field2index[iarg] = add_custom(name,1); break; // custom per-atom integer value = i_ID @@ -1520,14 +1519,14 @@ int DumpCustom::parse_fields(int narg, char **arg) vtype[iarg] = Dump::INT; tmp = -1; - n = atom->find_custom(argi.get_name(),tmp); + n = atom->find_custom(name,tmp); if (n < 0) - error->all(FLERR,"Could not find custom per-atom property ID"); + error->all(FLERR,"Could not find custom per-atom property ID: {}", name); if (tmp != 0) - error->all(FLERR,"Custom per-atom property ID is not integer"); + error->all(FLERR,"Custom per-atom property ID {} is not integer", name); - field2index[iarg] = add_custom(argi.get_name(),0); + field2index[iarg] = add_custom(name,0); break; default: @@ -1554,7 +1553,7 @@ int DumpCustom::add_compute(const char *id) id_compute = (char **) memory->srealloc(id_compute,(ncompute+1)*sizeof(char *),"dump:id_compute"); - delete [] compute; + delete[] compute; compute = new Compute*[ncompute+1]; id_compute[ncompute] = utils::strdup(id); @@ -1577,7 +1576,7 @@ int DumpCustom::add_fix(const char *id) id_fix = (char **) memory->srealloc(id_fix,(nfix+1)*sizeof(char *),"dump:id_fix"); - delete [] fix; + delete[] fix; fix = new Fix*[nfix+1]; id_fix[nfix] = utils::strdup(id); @@ -1601,9 +1600,9 @@ int DumpCustom::add_variable(const char *id) id_variable = (char **) memory->srealloc(id_variable,(nvariable+1)*sizeof(char *), "dump:id_variable"); - delete [] variable; + delete[] variable; variable = new int[nvariable+1]; - delete [] vbuf; + delete[] vbuf; vbuf = new double*[nvariable+1]; for (int i = 0; i <= nvariable; i++) vbuf[i] = nullptr; @@ -1648,8 +1647,8 @@ int DumpCustom::modify_param(int narg, char **arg) else { iregion = domain->find_region(arg[1]); if (iregion == -1) - error->all(FLERR,"Dump_modify region ID does not exist"); - delete [] idregion; + error->all(FLERR,"Dump_modify region ID {} does not exist",arg[1]); + delete[] idregion; idregion = utils::strdup(arg[1]); } return 2; @@ -1661,7 +1660,7 @@ int DumpCustom::modify_param(int narg, char **arg) if (strcmp(arg[1],"none") == 0) { // just clear format_column_user allocated by this dump child class for (int i = 0; i < nfield; i++) { - delete [] format_column_user[i]; + delete[] format_column_user[i]; format_column_user[i] = nullptr; } return 2; @@ -1670,17 +1669,16 @@ int DumpCustom::modify_param(int narg, char **arg) if (narg < 3) error->all(FLERR,"Illegal dump_modify command"); if (strcmp(arg[1],"int") == 0) { - delete [] format_int_user; + delete[] format_int_user; format_int_user = utils::strdup(arg[2]); - delete [] format_bigint_user; + delete[] format_bigint_user; int n = strlen(format_int_user) + 8; format_bigint_user = new char[n]; // replace "d" in format_int_user with bigint format specifier // use of &str[1] removes leading '%' from BIGINT_FORMAT string char *ptr = strchr(format_int_user,'d'); if (ptr == nullptr) - error->all(FLERR, - "Dump_modify int format does not contain d character"); + error->all(FLERR,"Dump_modify int format does not contain d character"); char str[8]; sprintf(str,"%s",BIGINT_FORMAT); *ptr = '\0'; @@ -1688,14 +1686,14 @@ int DumpCustom::modify_param(int narg, char **arg) *ptr = 'd'; } else if (strcmp(arg[1],"float") == 0) { - delete [] format_float_user; + delete[] format_float_user; format_float_user = utils::strdup(arg[2]); } else { int i = utils::inumeric(FLERR,arg[1],false,lmp) - 1; if (i < 0 || i >= nfield) error->all(FLERR,"Illegal dump_modify command"); - if (format_column_user[i]) delete [] format_column_user[i]; + if (format_column_user[i]) delete[] format_column_user[i]; format_column_user[i] = utils::strdup(arg[2]); } return 3; @@ -1703,10 +1701,10 @@ int DumpCustom::modify_param(int narg, char **arg) if (strcmp(arg[0],"element") == 0) { if (narg < ntypes+1) - error->all(FLERR,"Dump_modify element names do not match atom types"); + error->all(FLERR,"Number of dump_modify element names does not match number of atom types"); - for (int i = 1; i <= ntypes; i++) delete [] typenames[i]; - delete [] typenames; + for (int i = 1; i <= ntypes; i++) delete[] typenames[i]; + delete[] typenames; typenames = new char*[ntypes+1]; for (int itype = 1; itype <= ntypes; itype++) { typenames[itype] = utils::strdup(arg[itype]); @@ -1739,7 +1737,7 @@ int DumpCustom::modify_param(int narg, char **arg) thresh_last = nullptr; for (int i = 0; i < nthreshlast; i++) { modify->delete_fix(thresh_fixID[i]); - delete [] thresh_fixID[i]; + delete[] thresh_fixID[i]; } thresh_fix = nullptr; thresh_fixID = nullptr; @@ -1850,6 +1848,7 @@ int DumpCustom::modify_param(int narg, char **arg) ArgInfo argi(arg[1],ArgInfo::COMPUTE|ArgInfo::FIX|ArgInfo::VARIABLE |ArgInfo::DNAME|ArgInfo::INAME); argindex[nfield+nthresh] = argi.get_index1(); + auto name = argi.get_name(); switch (argi.get_type()) { @@ -1862,23 +1861,20 @@ int DumpCustom::modify_param(int narg, char **arg) case ArgInfo::COMPUTE: thresh_array[nthresh] = COMPUTE; - n = modify->find_compute(argi.get_name()); - if (n < 0) error->all(FLERR,"Could not find dump modify compute ID"); + n = modify->find_compute(name); + if (n < 0) error->all(FLERR,"Could not find dump modify compute ID: {}",name); if (modify->compute[n]->peratom_flag == 0) - error->all(FLERR, - "Dump modify compute ID does not compute per-atom info"); + error->all(FLERR,"Dump modify compute ID {} does not compute per-atom info",name); if (argi.get_dim() == 0 && modify->compute[n]->size_peratom_cols > 0) - error->all(FLERR, - "Dump modify compute ID does not compute per-atom vector"); + error->all(FLERR,"Dump modify compute ID {} does not compute per-atom vector",name); if (argi.get_index1() > 0 && modify->compute[n]->size_peratom_cols == 0) - error->all(FLERR, - "Dump modify compute ID does not compute per-atom array"); + error->all(FLERR,"Dump modify compute ID {} does not compute per-atom array",name); if (argi.get_index1() > 0 && argi.get_index1() > modify->compute[n]->size_peratom_cols) - error->all(FLERR,"Dump modify compute ID vector is not large enough"); + error->all(FLERR,"Dump modify compute ID {} vector is not large enough",name); - field2index[nfield+nthresh] = add_compute(argi.get_name()); + field2index[nfield+nthresh] = add_compute(name); break; // fix value = f_ID @@ -1886,20 +1882,19 @@ int DumpCustom::modify_param(int narg, char **arg) case ArgInfo::FIX: thresh_array[nthresh] = FIX; - n = modify->find_fix(argi.get_name()); - if (n < 0) error->all(FLERR,"Could not find dump modify fix ID"); + n = modify->find_fix(name); + if (n < 0) error->all(FLERR,"Could not find dump modify fix ID: {}",name); if (modify->fix[n]->peratom_flag == 0) - error->all(FLERR,"Dump modify fix ID does not compute per-atom info"); + error->all(FLERR,"Dump modify fix ID {} does not compute per-atom info",name); if (argi.get_dim() == 0 && modify->fix[n]->size_peratom_cols > 0) - error->all(FLERR,"Dump modify fix ID does not compute per-atom vector"); + error->all(FLERR,"Dump modify fix ID {} does not compute per-atom vector",name); if (argi.get_index1() > 0 && modify->fix[n]->size_peratom_cols == 0) - error->all(FLERR,"Dump modify fix ID does not compute per-atom array"); - if (argi.get_index1() > 0 && - argi.get_index1() > modify->fix[n]->size_peratom_cols) - error->all(FLERR,"Dump modify fix ID vector is not large enough"); + error->all(FLERR,"Dump modify fix ID {} does not compute per-atom array",name); + if (argi.get_index1() > 0 && argi.get_index1() > modify->fix[n]->size_peratom_cols) + error->all(FLERR,"Dump modify fix ID {} vector is not large enough",name); - field2index[nfield+nthresh] = add_fix(argi.get_name()); + field2index[nfield+nthresh] = add_fix(name); break; // variable value = v_ID @@ -1907,12 +1902,12 @@ int DumpCustom::modify_param(int narg, char **arg) case ArgInfo::VARIABLE: thresh_array[nthresh] = VARIABLE; - n = input->variable->find(argi.get_name()); - if (n < 0) error->all(FLERR,"Could not find dump modify variable name"); + n = input->variable->find(name); + if (n < 0) error->all(FLERR,"Could not find dump modify variable name: {}",name); if (input->variable->atomstyle(n) == 0) - error->all(FLERR,"Dump modify variable is not atom-style variable"); + error->all(FLERR,"Dump modify variable {} is not atom-style variable",name); - field2index[nfield+nthresh] = add_variable(argi.get_name()); + field2index[nfield+nthresh] = add_variable(name); break; // custom per atom floating point value = d_ID @@ -1920,12 +1915,11 @@ int DumpCustom::modify_param(int narg, char **arg) case ArgInfo::DNAME: thresh_array[nthresh] = DNAME; tmp = -1; - n = atom->find_custom(argi.get_name(),tmp); + n = atom->find_custom(name,tmp); if ((n < 0) || (tmp != 1)) - error->all(FLERR,"Could not find dump modify " - "custom atom floating point property ID"); + error->all(FLERR,"Could not find dump modify custom atom floating point property ID: {}",name); - field2index[nfield+nthresh] = add_custom(argi.get_name(),1); + field2index[nfield+nthresh] = add_custom(name,1); break; // custom per atom integer value = i_ID @@ -1933,16 +1927,15 @@ int DumpCustom::modify_param(int narg, char **arg) case ArgInfo::INAME: thresh_array[nthresh] = INAME; tmp = -1; - n = atom->find_custom(argi.get_name(),tmp); + n = atom->find_custom(name,tmp); if ((n < 0) || (tmp != 0)) - error->all(FLERR,"Could not find dump modify " - "custom atom integer property ID"); + error->all(FLERR,"Could not find dump modify custom atom integer property ID: {}",name); - field2index[nfield+nthresh] = add_custom(argi.get_name(),0); + field2index[nfield+nthresh] = add_custom(name,0); break; default: - error->all(FLERR,"Invalid dump_modify thresh attribute"); + error->all(FLERR,"Invalid dump_modify thresh attribute: {}",name); break; } } diff --git a/src/fix_neigh_history.cpp b/src/fix_neigh_history.cpp index 15d49793b2..4ff7e7841b 100644 --- a/src/fix_neigh_history.cpp +++ b/src/fix_neigh_history.cpp @@ -45,6 +45,7 @@ FixNeighHistory::FixNeighHistory(LAMMPS *lmp, int narg, char **arg) : create_attribute = 1; maxexchange_dynamic = 1; + use_bit_flag = 1; newton_pair = force->newton_pair; @@ -624,13 +625,21 @@ void FixNeighHistory::post_neighbor() for (jj = 0; jj < jnum; jj++) { j = jlist[jj]; - rflag = sbmask(j) | pair->beyond_contact; - j &= NEIGHMASK; - jlist[jj] = j; - // rflag = 1 if r < radsum in npair_size() method + if (use_bit_flag) { + rflag = sbmask(j) | pair->beyond_contact; + j &= NEIGHMASK; + jlist[jj] = j; + } else { + rflag = 1; + j &= NEIGHMASK; + } + + // rflag = 1 if r < radsum in npair_size() method or if pair interactions extend further // preserve neigh history info if tag[j] is in old-neigh partner list // this test could be more geometrically precise for two sphere/line/tri + // if use_bit_flag is turned off, always record data since not all npair classes + // apply a mask for history (and they could use the bits for special bonds) if (rflag) { jtag = tag[j]; diff --git a/src/fix_neigh_history.h b/src/fix_neigh_history.h index de89c9a3cb..1405c05731 100644 --- a/src/fix_neigh_history.h +++ b/src/fix_neigh_history.h @@ -28,6 +28,7 @@ class FixNeighHistory : public Fix { public: int nlocal_neigh; // nlocal at last time neigh list was built int nall_neigh; // ditto for nlocal+nghost + int use_bit_flag; // flag whether this fix uses the extra bit in the nlist int **firstflag; // ptr to each atom's neighbor flsg double **firstvalue; // ptr to each atom's values class Pair *pair; // ptr to pair style that uses neighbor history diff --git a/src/fix_nh.cpp b/src/fix_nh.cpp index 40940977a6..c906000ec5 100644 --- a/src/fix_nh.cpp +++ b/src/fix_nh.cpp @@ -635,6 +635,7 @@ int FixNH::setmask() mask |= FINAL_INTEGRATE; mask |= INITIAL_INTEGRATE_RESPA; mask |= FINAL_INTEGRATE_RESPA; + mask |= PRE_FORCE_RESPA; if (pre_exchange_flag) mask |= PRE_EXCHANGE; return mask; } @@ -1006,7 +1007,12 @@ void FixNH::initial_integrate_respa(int /*vflag*/, int ilevel, int /*iloop*/) nve_x(); if (pstat_flag) remap(); } +} +/* ---------------------------------------------------------------------- */ + +void FixNH::pre_force_respa(int /*vflag*/, int ilevel, int /*iloop*/) +{ // if barostat, redo KSpace coeffs at outermost level, // since volume has changed diff --git a/src/fix_nh.h b/src/fix_nh.h index ef541a0e05..1ec6bec2f8 100644 --- a/src/fix_nh.h +++ b/src/fix_nh.h @@ -28,6 +28,7 @@ class FixNH : public Fix { virtual void initial_integrate(int); virtual void final_integrate(); void initial_integrate_respa(int, int, int); + void pre_force_respa(int, int, int); void final_integrate_respa(int, int); virtual void pre_exchange(); double compute_scalar(); diff --git a/src/input.cpp b/src/input.cpp index 2c2c55f4c4..50e0d45aa0 100644 --- a/src/input.cpp +++ b/src/input.cpp @@ -163,9 +163,9 @@ Input::~Input() memory->sfree(line); memory->sfree(copy); memory->sfree(work); - if (labelstr) delete [] labelstr; + if (labelstr) delete[] labelstr; memory->sfree(arg); - delete [] infiles; + delete[] infiles; delete variable; delete command_map; @@ -897,9 +897,9 @@ void Input::ifthenelse() for (int i = 0; i < ncommands; i++) { one(commands[i]); - delete [] commands[i]; + delete[] commands[i]; } - delete [] commands; + delete[] commands; return; } @@ -952,9 +952,9 @@ void Input::ifthenelse() for (int i = 0; i < ncommands; i++) { one(commands[i]); - delete [] commands[i]; + delete[] commands[i]; } - delete [] commands; + delete[] commands; return; } @@ -1015,7 +1015,7 @@ void Input::jump() if (narg == 2) { label_active = 1; - if (labelstr) delete [] labelstr; + if (labelstr) delete[] labelstr; labelstr = utils::strdup(arg[1]); } } @@ -1197,7 +1197,7 @@ void Input::shell() if (me == 0 && err != 0) { char *message = shell_failed_message("cd",err); error->warning(FLERR,message); - delete [] message; + delete[] message; } } else if (strcmp(arg[0],"mkdir") == 0) { @@ -1212,7 +1212,7 @@ void Input::shell() if (rv < 0) { char *message = shell_failed_message("mkdir",errno); error->warning(FLERR,message); - delete [] message; + delete[] message; } } @@ -1223,7 +1223,7 @@ void Input::shell() if (me == 0 && err != 0) { char *message = shell_failed_message("mv",err); error->warning(FLERR,message); - delete [] message; + delete[] message; } } else if (strcmp(arg[0],"rm") == 0) { @@ -1233,7 +1233,7 @@ void Input::shell() if (unlink(arg[i]) < 0) { char *message = shell_failed_message("rm",errno); error->warning(FLERR,message); - delete [] message; + delete[] message; } } @@ -1244,7 +1244,7 @@ void Input::shell() if (rmdir(arg[i]) < 0) { char *message = shell_failed_message("rmdir",errno); error->warning(FLERR,message); - delete [] message; + delete[] message; } } @@ -1271,7 +1271,7 @@ void Input::shell() if (me == 0 && err != 0) { char *message = shell_failed_message("putenv",err); error->warning(FLERR,message); - delete [] message; + delete[] message; } } @@ -1847,8 +1847,8 @@ void Input::suffix() } else { lmp->suffix_enable = 1; - delete [] lmp->suffix; - delete [] lmp->suffix2; + delete[] lmp->suffix; + delete[] lmp->suffix2; lmp->suffix = lmp->suffix2 = nullptr; if (strcmp(arg[0],"hybrid") == 0) { diff --git a/src/library.cpp b/src/library.cpp index 7d49868158..4847c705af 100644 --- a/src/library.cpp +++ b/src/library.cpp @@ -546,7 +546,7 @@ void lammps_commands_string(void *handle, const char *str) } END_CAPTURE - delete [] copy; + delete[] copy; } // ----------------------------------------------------------------------- diff --git a/src/lmptype.h b/src/lmptype.h index 6a7a7ef1b9..871bf5ff6c 100644 --- a/src/lmptype.h +++ b/src/lmptype.h @@ -242,9 +242,9 @@ union ubuf { // define stack variable alignment -#if defined(__INTEL_LLVM_COMPILER) || defined(__INTEL_COMPILER) +#if defined(__INTEL_COMPILER) #define _alignvar(expr, val) __declspec(align(val)) expr -#elif defined(__GNUC__) || defined(__PGI) +#elif defined(__GNUC__) || defined(__PGI) || defined(__INTEL_LLVM_COMPILER) #define _alignvar(expr, val) expr __attribute((aligned(val))) #else #define _alignvar(expr, val) expr @@ -266,7 +266,7 @@ union ubuf { #if defined(__clang__) #define _noopt __attribute__((optnone)) -#elif defined(__INTEL_COMPILER) +#elif defined(__INTEL_COMPILER) || defined(__INTEL_LLVM_COMPILER) #define _noopt #elif defined(__PGI) #define _noopt diff --git a/src/memory.cpp b/src/memory.cpp index 3e67ed1496..8f7faad545 100644 --- a/src/memory.cpp +++ b/src/memory.cpp @@ -16,7 +16,8 @@ #include "error.h" -#if defined(LMP_USER_INTEL) && defined(__INTEL_COMPILER) +#if defined(LMP_USER_INTEL) && \ + ((defined(__INTEL_COMPILER) || defined(__INTEL_LLVM_COMPILER))) #ifndef LMP_INTEL_NO_TBB #define LMP_USE_TBB_ALLOCATOR #include "tbb/scalable_allocator.h" @@ -81,7 +82,7 @@ void *Memory::srealloc(void *ptr, bigint nbytes, const char *name) #if defined(LMP_USE_TBB_ALLOCATOR) ptr = scalable_aligned_realloc(ptr, nbytes, LAMMPS_MEMALIGN); #elif defined(LMP_INTEL_NO_TBB) && defined(LAMMPS_MEMALIGN) && \ - defined(__INTEL_COMPILER) + (defined(__INTEL_COMPILER) || defined(__INTEL_LLVM_COMPILER)) ptr = realloc(ptr, nbytes); uintptr_t offset = ((uintptr_t)(const void *)(ptr)) % LAMMPS_MEMALIGN; diff --git a/src/pair.cpp b/src/pair.cpp index 5e8c666743..38c7922c17 100644 --- a/src/pair.cpp +++ b/src/pair.cpp @@ -991,7 +991,7 @@ void Pair::ev_unset() } /* ---------------------------------------------------------------------- - tally eng_vdwl and virial into global and per-atom accumulators + tally eng_vdwl and virial into global or per-atom accumulators need i < nlocal test since called by bond_quartic and dihedral_charmm ------------------------------------------------------------------------- */ @@ -1092,7 +1092,7 @@ void Pair::ev_tally(int i, int j, int nlocal, int newton_pair, } /* ---------------------------------------------------------------------- - tally eng_vdwl and virial into global and per-atom accumulators + tally eng_vdwl and virial into global or per-atom accumulators can use this version with full neighbor lists ------------------------------------------------------------------------- */ @@ -1138,7 +1138,7 @@ void Pair::ev_tally_full(int i, double evdwl, double ecoul, double fpair, } /* ---------------------------------------------------------------------- - tally eng_vdwl and virial into global and per-atom accumulators + tally eng_vdwl and virial into global or per-atom accumulators for virial, have delx,dely,delz and fx,fy,fz ------------------------------------------------------------------------- */ @@ -1232,7 +1232,7 @@ void Pair::ev_tally_xyz(int i, int j, int nlocal, int newton_pair, } /* ---------------------------------------------------------------------- - tally eng_vdwl and virial into global and per-atom accumulators + tally eng_vdwl and virial into global or per-atom accumulators for virial, have delx,dely,delz and fx,fy,fz called when using full neighbor lists ------------------------------------------------------------------------- */ @@ -1285,7 +1285,7 @@ void Pair::ev_tally_xyz_full(int i, double evdwl, double ecoul, } /* ---------------------------------------------------------------------- - tally eng_vdwl and virial into global and per-atom accumulators + tally eng_vdwl and virial into global or per-atom accumulators called by SW and hbond potentials, newton_pair is always on virial = riFi + rjFj + rkFk = (rj-ri) Fj + (rk-ri) Fk = drji*fj + drki*fk ------------------------------------------------------------------------- */ @@ -1342,7 +1342,7 @@ void Pair::ev_tally3(int i, int j, int k, double evdwl, double ecoul, } /* ---------------------------------------------------------------------- - tally eng_vdwl and virial into global and per-atom accumulators + tally eng_vdwl and virial into global or per-atom accumulators called by AIREBO potential, newton_pair is always on ------------------------------------------------------------------------- */ @@ -1487,28 +1487,40 @@ void Pair::ev_tally_tip4p(int key, int *list, double *v, } /* ---------------------------------------------------------------------- - tally virial into per-atom accumulators - called by REAX/C potential, newton_pair is always on - fi is magnitude of force on atom i + tally virial into global or per-atom accumulators + called by ReaxFF potential, newton_pair is always on + fi is magnitude of force on atom i, deli is the direction + note that the other atom (j) is not updated, due to newton on ------------------------------------------------------------------------- */ -void Pair::v_tally(int i, double *fi, double *deli) +void Pair::v_tally2_newton(int i, double *fi, double *deli) { double v[6]; - v[0] = 0.5*deli[0]*fi[0]; - v[1] = 0.5*deli[1]*fi[1]; - v[2] = 0.5*deli[2]*fi[2]; - v[3] = 0.5*deli[0]*fi[1]; - v[4] = 0.5*deli[0]*fi[2]; - v[5] = 0.5*deli[1]*fi[2]; + v[0] = deli[0]*fi[0]; + v[1] = deli[1]*fi[1]; + v[2] = deli[2]*fi[2]; + v[3] = deli[0]*fi[1]; + v[4] = deli[0]*fi[2]; + v[5] = deli[1]*fi[2]; - vatom[i][0] += v[0]; vatom[i][1] += v[1]; vatom[i][2] += v[2]; - vatom[i][3] += v[3]; vatom[i][4] += v[4]; vatom[i][5] += v[5]; + if (vflag_global) { + virial[0] += v[0]; + virial[1] += v[1]; + virial[2] += v[2]; + virial[3] += v[3]; + virial[4] += v[4]; + virial[5] += v[5]; + } + + if (vflag_atom) { + vatom[i][0] += v[0]; vatom[i][1] += v[1]; vatom[i][2] += v[2]; + vatom[i][3] += v[3]; vatom[i][4] += v[4]; vatom[i][5] += v[5]; + } } /* ---------------------------------------------------------------------- - tally virial into per-atom accumulators + tally virial into global or per-atom accumulators called by AIREBO potential, newton_pair is always on fpair is magnitude of force on atom I ------------------------------------------------------------------------- */ @@ -1549,7 +1561,7 @@ void Pair::v_tally2(int i, int j, double fpair, double *drij) /* ---------------------------------------------------------------------- tally virial into per-atom accumulators - called by AIREBO and Tersoff potential, newton_pair is always on + called by AIREBO and Tersoff potentials, newton_pair is always on ------------------------------------------------------------------------- */ void Pair::v_tally3(int i, int j, int k, double *fi, double *fj, double *drik, double *drjk) @@ -1589,8 +1601,8 @@ void Pair::v_tally3(int i, int j, int k, double *fi, double *fj, double *drik, d } /* ---------------------------------------------------------------------- - tally virial into per-atom accumulators - called by AIREBO potential, newton_pair is always on + tally virial into global or per-atom accumulators + called by AIREBO potential, Tersoff, ReaxFF potentials, newton_pair is always on ------------------------------------------------------------------------- */ void Pair::v_tally4(int i, int j, int k, int m, @@ -1634,7 +1646,7 @@ void Pair::v_tally4(int i, int j, int k, int m, } /* ---------------------------------------------------------------------- - tally virial into global and per-atom accumulators + tally virial into global or per-atom accumulators called by pair lubricate potential with 6 tensor components ------------------------------------------------------------------------- */ diff --git a/src/pair.h b/src/pair.h index 80d4fc11d1..c4a5d3678c 100644 --- a/src/pair.h +++ b/src/pair.h @@ -28,6 +28,8 @@ class Pair : protected Pointers { friend class FixGPU; friend class FixIntel; friend class FixOMP; + friend class FixQEq; + friend class PairHybrid; friend class ThrOMP; friend class Info; @@ -135,9 +137,9 @@ class Pair : protected Pointers { // need to be public, so can be called by pair_style reaxc - void v_tally(int, double *, double *); void ev_tally(int, int, int, int, double, double, double, double, double, double); void ev_tally3(int, int, int, double, double, double *, double *, double *, double *); + void v_tally2_newton(int, double *, double *); void v_tally3(int, int, int, double *, double *, double *, double *); void v_tally4(int, int, int, int, double *, double *, double *, double *, double *, double *); void ev_tally_xyz(int, int, int, int, double, double, double, double, double, double, double, diff --git a/src/pair_hybrid.cpp b/src/pair_hybrid.cpp index 545d5d9232..8f97451347 100644 --- a/src/pair_hybrid.cpp +++ b/src/pair_hybrid.cpp @@ -597,6 +597,10 @@ void PairHybrid::init_style() } } + // check beyond contact (set during pair coeff) before init style + for (istyle = 0; istyle < nstyles; istyle++) + if (styles[istyle]->beyond_contact) beyond_contact = 1; + // each sub-style makes its neighbor list request(s) for (istyle = 0; istyle < nstyles; istyle++) styles[istyle]->init_style(); @@ -975,9 +979,7 @@ void PairHybrid::modify_special(int m, int /*narg*/, char **arg) special[2] = utils::numeric(FLERR,arg[2],false,lmp); special[3] = utils::numeric(FLERR,arg[3],false,lmp); - // have to cast to PairHybrid to work around C++ access restriction - - if (((PairHybrid *)styles[m])->suffix_flag & (Suffix::INTEL|Suffix::GPU)) + if (styles[m]->suffix_flag & (Suffix::INTEL|Suffix::GPU)) error->all(FLERR,"Pair_modify special is not compatible with " "suffix version of hybrid substyle"); diff --git a/src/pair_morse.h b/src/pair_morse.h index 56854b020e..a85c47df8c 100644 --- a/src/pair_morse.h +++ b/src/pair_morse.h @@ -30,17 +30,17 @@ class PairMorse : public Pair { virtual ~PairMorse(); virtual void compute(int, int); - void settings(int, char **); - void coeff(int, char **); - double init_one(int, int); - void write_restart(FILE *); - void read_restart(FILE *); - void write_restart_settings(FILE *); - void read_restart_settings(FILE *); - void write_data(FILE *); - void write_data_all(FILE *); - double single(int, int, int, int, double, double, double, double &); - void *extract(const char *, int &); + virtual void settings(int, char **); + virtual void coeff(int, char **); + virtual double init_one(int, int); + virtual void write_restart(FILE *); + virtual void read_restart(FILE *); + virtual void write_restart_settings(FILE *); + virtual void read_restart_settings(FILE *); + virtual void write_data(FILE *); + virtual void write_data_all(FILE *); + virtual double single(int, int, int, int, double, double, double, double &); + virtual void *extract(const char *, int &); protected: double cut_global; diff --git a/src/potential_file_reader.cpp b/src/potential_file_reader.cpp index c1fa157ef9..bb723d0e82 100644 --- a/src/potential_file_reader.cpp +++ b/src/potential_file_reader.cpp @@ -1,4 +1,3 @@ -// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories @@ -45,26 +44,20 @@ using namespace LAMMPS_NS; * \param auto_convert Bitmask of supported unit conversions */ -PotentialFileReader::PotentialFileReader(LAMMPS *lmp, - const std::string &filename, +PotentialFileReader::PotentialFileReader(LAMMPS *lmp, const std::string &filename, const std::string &potential_name, - const std::string &name_suffix, - const int auto_convert) : - Pointers(lmp), - reader(nullptr), - filename(filename), - filetype(potential_name + name_suffix), - unit_convert(auto_convert) + const std::string &name_suffix, const int auto_convert) : + Pointers(lmp), + reader(nullptr), filename(filename), filetype(potential_name + name_suffix), + unit_convert(auto_convert) { - if (comm->me != 0) { - error->one(FLERR, "FileReader should only be called by proc 0!"); - } + if (comm->me != 0) { error->one(FLERR, "FileReader should only be called by proc 0!"); } try { reader = open_potential(filename); if (!reader) { - error->one(FLERR, "cannot open {} potential file {}: {}", - potential_name, filename, utils::getsyserror()); + error->one(FLERR, "cannot open {} potential file {}: {}", potential_name, filename, + utils::getsyserror()); } } catch (FileReaderException &e) { error->one(FLERR, e.what()); @@ -77,30 +70,32 @@ PotentialFileReader::PotentialFileReader(LAMMPS *lmp, * \param potential_name Name of potential style for error messages * \param auto_convert Bitmask of supported unit conversions */ -PotentialFileReader::PotentialFileReader(LAMMPS *lmp, - const std::string &filename, +PotentialFileReader::PotentialFileReader(LAMMPS *lmp, const std::string &filename, const std::string &potential_name, const int auto_convert) : - PotentialFileReader(lmp, filename, potential_name, " potential", auto_convert) + PotentialFileReader(lmp, filename, potential_name, " potential", auto_convert) { } /** Closes the file */ -PotentialFileReader::~PotentialFileReader() { +PotentialFileReader::~PotentialFileReader() +{ delete reader; } /** Set comment (= text after '#') handling preference for the file to be read * * \param value Comment text is ignored if true, or not if false */ -void PotentialFileReader::ignore_comments(bool value) { +void PotentialFileReader::ignore_comments(bool value) +{ reader->ignore_comments = value; } /** Read a line but ignore its content */ -void PotentialFileReader::skip_line() { +void PotentialFileReader::skip_line() +{ try { reader->skip_line(); } catch (FileReaderException &e) { @@ -119,7 +114,8 @@ void PotentialFileReader::skip_line() { * \param nparams Number of words that must be read. Default: 0 * \return String with the concatenated text */ -char *PotentialFileReader::next_line(int nparams) { +char *PotentialFileReader::next_line(int nparams) +{ try { return reader->next_line(nparams); } catch (FileReaderException &e) { @@ -137,7 +133,8 @@ char *PotentialFileReader::next_line(int nparams) { * \param list Pointer to array with suitable storage for *n* doubles * \param n Number of doubles to be read */ -void PotentialFileReader::next_dvector(double * list, int n) { +void PotentialFileReader::next_dvector(double *list, int n) +{ try { return reader->next_dvector(list, n); } catch (FileReaderException &e) { @@ -155,7 +152,8 @@ void PotentialFileReader::next_dvector(double * list, int n) { * \param separators String with list of separators. * \return ValueTokenizer object for read in text */ -ValueTokenizer PotentialFileReader::next_values(int nparams, const std::string &separators) { +ValueTokenizer PotentialFileReader::next_values(int nparams, const std::string &separators) +{ try { return reader->next_values(nparams, separators); } catch (FileReaderException &e) { @@ -168,9 +166,10 @@ ValueTokenizer PotentialFileReader::next_values(int nparams, const std::string & * * \return Value of first word in line as double */ -double PotentialFileReader::next_double() { +double PotentialFileReader::next_double() +{ try { - char * line = reader->next_line(1); + char *line = reader->next_line(1); return ValueTokenizer(line).next_double(); } catch (FileReaderException &e) { error->one(FLERR, e.what()); @@ -182,9 +181,10 @@ double PotentialFileReader::next_double() { * * \return Value of first word in line as int */ -int PotentialFileReader::next_int() { +int PotentialFileReader::next_int() +{ try { - char * line = reader->next_line(1); + char *line = reader->next_line(1); return ValueTokenizer(line).next_int(); } catch (FileReaderException &e) { error->one(FLERR, e.what()); @@ -196,9 +196,10 @@ int PotentialFileReader::next_int() { * * \return Value of first word in line as tagint */ -tagint PotentialFileReader::next_tagint() { +tagint PotentialFileReader::next_tagint() +{ try { - char * line = reader->next_line(1); + char *line = reader->next_line(1); return ValueTokenizer(line).next_tagint(); } catch (FileReaderException &e) { error->one(FLERR, e.what()); @@ -210,9 +211,10 @@ tagint PotentialFileReader::next_tagint() { * * \return Value of first word in line as bigint */ -bigint PotentialFileReader::next_bigint() { +bigint PotentialFileReader::next_bigint() +{ try { - char * line = reader->next_line(1); + char *line = reader->next_line(1); return ValueTokenizer(line).next_bigint(); } catch (FileReaderException &e) { error->one(FLERR, e.what()); @@ -224,9 +226,10 @@ bigint PotentialFileReader::next_bigint() { * * \return First word of read in line */ -std::string PotentialFileReader::next_string() { +std::string PotentialFileReader::next_string() +{ try { - char * line = reader->next_line(1); + char *line = reader->next_line(1); return ValueTokenizer(line).next_string(); } catch (FileReaderException &e) { error->one(FLERR, e.what()); @@ -246,17 +249,17 @@ std::string PotentialFileReader::next_string() { * \param path Path of the potential file to open * \return Pointer to TextFileReader object created */ -TextFileReader *PotentialFileReader::open_potential(const std::string &path) { +TextFileReader *PotentialFileReader::open_potential(const std::string &path) +{ std::string filepath = utils::get_potential_file_path(path); if (!filepath.empty()) { std::string unit_style = lmp->update->unit_style; - std::string date = utils::get_potential_date(filepath, filetype); - std::string units = utils::get_potential_units(filepath, filetype); + std::string date = utils::get_potential_date(filepath, filetype); + std::string units = utils::get_potential_units(filepath, filetype); if (!date.empty()) - utils::logmesg(lmp,"Reading {} file {} with DATE: {}\n", - filetype, filename, date); + utils::logmesg(lmp, "Reading {} file {} with DATE: {}\n", filetype, filename, date); if (units.empty()) { unit_convert = utils::NOCONVERT; @@ -266,18 +269,18 @@ TextFileReader *PotentialFileReader::open_potential(const std::string &path) { } else { if ((units == "metal") && (unit_style == "real") && (unit_convert & utils::METAL2REAL)) { unit_convert = utils::METAL2REAL; - } else if ((units == "real") && (unit_style == "metal") && (unit_convert & utils::REAL2METAL)) { + } else if ((units == "real") && (unit_style == "metal") && + (unit_convert & utils::REAL2METAL)) { unit_convert = utils::REAL2METAL; } else { - lmp->error->one(FLERR, "{} file {} requires {} units " - "but {} units are in use", filetype, - filename, units, unit_style); + lmp->error->one(FLERR, "{} file {} requires {} units but {} units are in use", filetype, + filename, units, unit_style); } } } if (unit_convert != utils::NOCONVERT) - lmp->error->warning(FLERR, "Converting {} in {} units to {} units", - filetype, units, unit_style); + lmp->error->warning(FLERR, "Converting {} in {} units to {} units", filetype, units, + unit_style); return new TextFileReader(filepath, filetype); } return nullptr; diff --git a/src/text_file_reader.cpp b/src/text_file_reader.cpp index d4847c67ee..926dedcf80 100644 --- a/src/text_file_reader.cpp +++ b/src/text_file_reader.cpp @@ -1,4 +1,3 @@ -// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories @@ -41,14 +40,14 @@ using namespace LAMMPS_NS; * \param filename Name of file to be read * \param filetype Description of file type for error messages */ -TextFileReader::TextFileReader(const std::string &filename, const std::string &filetype) - : filetype(filetype), closefp(true), ignore_comments(true) +TextFileReader::TextFileReader(const std::string &filename, const std::string &filetype) : + filetype(filetype), closefp(true), ignore_comments(true) { fp = fopen(filename.c_str(), "r"); if (fp == nullptr) { - throw FileReaderException(fmt::format("cannot open {} file {}: {}", - filetype, filename, utils::getsyserror())); + throw FileReaderException( + fmt::format("cannot open {} file {}: {}", filetype, filename, utils::getsyserror())); } } @@ -69,21 +68,23 @@ This function is useful in combination with :cpp:func:`utils::open_potential`. * \param fp File descriptor of the already opened file * \param filetype Description of file type for error messages */ -TextFileReader::TextFileReader(FILE *fp, const std::string &filetype) - : filetype(filetype), closefp(false), fp(fp), ignore_comments(true) +TextFileReader::TextFileReader(FILE *fp, const std::string &filetype) : + filetype(filetype), closefp(false), fp(fp), ignore_comments(true) { if (fp == nullptr) throw FileReaderException("Invalid file descriptor"); } /** Closes the file */ -TextFileReader::~TextFileReader() { +TextFileReader::~TextFileReader() +{ if (closefp) fclose(fp); } /** Read the next line and ignore it */ -void TextFileReader::skip_line() { +void TextFileReader::skip_line() +{ char *ptr = fgets(line, MAXLINE, fp); if (ptr == nullptr) { // EOF @@ -105,7 +106,8 @@ void TextFileReader::skip_line() { * \param nparams Number of words that must be read. Default: 0 * \return String with the concatenated text */ -char *TextFileReader::next_line(int nparams) { +char *TextFileReader::next_line(int nparams) +{ // concatenate lines until have nparams words int n = 0; int nwords = 0; @@ -129,7 +131,8 @@ char *TextFileReader::next_line(int nparams) { if (ptr == nullptr) { // EOF if (nwords > 0 && nwords < nparams) { - throw EOFException(fmt::format("Incorrect format in {} file! {}/{} parameters", filetype, nwords, nparams)); + throw EOFException(fmt::format("Incorrect format in {} file! {}/{} parameters", filetype, + nwords, nparams)); } return nullptr; } @@ -140,9 +143,7 @@ char *TextFileReader::next_line(int nparams) { nwords += utils::count_words(&line[n]); // skip line if blank - if (nwords > 0) { - n = strlen(line); - } + if (nwords > 0) { n = strlen(line); } } return line; @@ -157,7 +158,8 @@ char *TextFileReader::next_line(int nparams) { * \param list Pointer to array with suitable storage for *n* doubles * \param n Number of doubles to be read */ -void TextFileReader::next_dvector(double * list, int n) { +void TextFileReader::next_dvector(double *list, int n) +{ int i = 0; while (i < n) { char *ptr = next_line(); @@ -165,14 +167,13 @@ void TextFileReader::next_dvector(double * list, int n) { if (ptr == nullptr) { // EOF if (i < n) { - throw FileReaderException(fmt::format("Incorrect format in {} file! {}/{} values", filetype, i, n)); + throw FileReaderException( + fmt::format("Incorrect format in {} file! {}/{} values", filetype, i, n)); } } ValueTokenizer values(line); - while (values.has_next()) { - list[i++] = values.next_double(); - } + while (values.has_next()) { list[i++] = values.next_double(); } } } @@ -186,9 +187,9 @@ void TextFileReader::next_dvector(double * list, int n) { * \param separators String with list of separators. * \return ValueTokenizer object for read in text */ -ValueTokenizer TextFileReader::next_values(int nparams, const std::string &separators) { +ValueTokenizer TextFileReader::next_values(int nparams, const std::string &separators) +{ char *ptr = next_line(nparams); - if (ptr == nullptr) - throw EOFException(fmt::format("Missing line in {} file!", filetype)); + if (ptr == nullptr) throw EOFException(fmt::format("Missing line in {} file!", filetype)); return ValueTokenizer(line, separators); } diff --git a/src/thermo.cpp b/src/thermo.cpp index 1fa6f18d2c..6e326e6891 100644 --- a/src/thermo.cpp +++ b/src/thermo.cpp @@ -73,7 +73,6 @@ using namespace MathConst; #define MULTI "etotal ke temp pe ebond eangle edihed eimp evdwl ecoul elong press" enum{ONELINE,MULTILINE}; -enum{INT,FLOAT,BIGINT}; enum{SCALAR,VECTOR,ARRAY}; diff --git a/src/thermo.h b/src/thermo.h index 9439b0ef53..89678614a7 100644 --- a/src/thermo.h +++ b/src/thermo.h @@ -31,6 +31,7 @@ class Thermo : protected Pointers { int lostbond; // ditto for atoms in bonds enum { IGNORE, WARN, ERROR }; + enum { INT, FLOAT, BIGINT }; Thermo(class LAMMPS *, int, char **); ~Thermo(); diff --git a/src/utils.h b/src/utils.h index 276ae0a315..7df9368b4d 100644 --- a/src/utils.h +++ b/src/utils.h @@ -62,7 +62,7 @@ namespace utils { * * \param lmp pointer to LAMMPS class instance * \param format format string of message to be printed - * \param ... arguments to format string */ + * \param args arguments to format string */ template void logmesg(LAMMPS *lmp, const S &format, Args &&...args) { diff --git a/src/write_restart.cpp b/src/write_restart.cpp index 3624bf0332..ddae269933 100644 --- a/src/write_restart.cpp +++ b/src/write_restart.cpp @@ -610,8 +610,8 @@ void WriteRestart::file_layout(int send_size) void WriteRestart::magic_string() { - std::string magic = MAGIC_STRING; - fwrite(magic.c_str(),sizeof(char),magic.size()+1,fp); + const char magic[] = MAGIC_STRING; + fwrite(magic,sizeof(char),strlen(magic)+1,fp); } /* ---------------------------------------------------------------------- */ diff --git a/tools/README b/tools/README index 0f6f36e78a..eb329e27cd 100644 --- a/tools/README +++ b/tools/README @@ -43,7 +43,6 @@ phonon post-process output of the fix phonon command polybond Python tool for programmable polymer bonding pymol_asphere convert LAMMPS output of ellipsoids to PyMol format python Python scripts for post-processing LAMMPS output -reax Tools for analyzing output of ReaxFF simulations replica tool to reorder LAMMPS replica trajectories according to temperature singularity Singularity container descriptions suitable for LAMMPS development smd convert Smooth Mach Dynamics triangles to VTK diff --git a/tools/offline/scripts/init_http_cache.sh b/tools/offline/scripts/init_http_cache.sh index 9bda6cdaa5..55856bbf21 100755 --- a/tools/offline/scripts/init_http_cache.sh +++ b/tools/offline/scripts/init_http_cache.sh @@ -40,26 +40,26 @@ echo "Dowloading thirdparty tarballs..." MPICH2_WIN64_DEVEL_URL="${LAMMPS_THIRDPARTY_URL}/mpich2-win64-devel.tar.gz" MPICH2_WIN32_DEVEL_URL="${LAMMPS_THIRDPARTY_URL}/mpich2-win32-devel.tar.gz" VORO_URL="${LAMMPS_THIRDPARTY_URL}/voro++-0.4.6.tar.gz" -OPENCL_LOADER_URL="${LAMMPS_THIRDPARTY_URL}/opencl-loader-2020.12.18.tar.gz" +OPENCL_LOADER_URL="${LAMMPS_THIRDPARTY_URL}/opencl-loader-2021.06.30.tar.gz" SCAFACOS_FIX_URL="${LAMMPS_THIRDPARTY_URL}/scafacos-1.0.1-fix.diff" GTEST_URL="https://github.com/google/googletest/archive/release-1.10.0.tar.gz" YAML_URL="https://pyyaml.org/download/libyaml/yaml-0.2.5.tar.gz" -MATHJAX_URL="https://github.com/mathjax/MathJax/archive/3.1.2.tar.gz" +MATHJAX_URL="https://github.com/mathjax/MathJax/archive/3.1.3.tar.gz" EIGEN3_URL="https://gitlab.com/libeigen/eigen/-/archive/3.3.7/eigen-3.3.7.tar.gz" CUB_URL="https://github.com/NVlabs/cub/archive/1.12.0.tar.gz" -KOKKOS_URL="https://github.com/kokkos/kokkos/archive/3.3.01.tar.gz" +KOKKOS_URL="https://github.com/kokkos/kokkos/archive/3.4.01.tar.gz" KIM_URL="https://s3.openkim.org/kim-api/kim-api-2.2.1.txz" MSCG_URL="https://github.com/uchicago-voth/MSCG-release/archive/1.7.3.1.tar.gz" -PLUMED_URL="https://github.com/plumed/plumed2/releases/download/v2.7.0/plumed-src-2.7.0.tgz" +PLUMED_URL="https://github.com/plumed/plumed2/releases/download/v2.7.1/plumed-src-2.7.1.tgz" PACELIB_URL="https://github.com/ICAMS/lammps-user-pace/archive/refs/tags/v.2021.4.9.tar.gz" LATTE_URL="https://github.com/lanl/LATTE/archive/v1.2.2.tar.gz" SCAFACOS_URL="https://github.com/scafacos/scafacos/releases/download/v1.0.1/scafacos-1.0.1.tar.gz" MDI_URL="https://github.com/MolSSI-MDI/MDI_Library/archive/v1.2.9.tar.gz" GTEST_FILENAME="gtest-1.10.0.tar.gz" -MATHJAX_FILENAME="mathjax-3.1.2.tar.gz" +MATHJAX_FILENAME="mathjax-3.1.3.tar.gz" CUB_FILENAME="cub-1.12.0.tar.gz" -KOKKOS_FILENAME="kokkos-3.3.01.tar.gz" +KOKKOS_FILENAME="kokkos-3.4.01.tar.gz" MSCG_FILENAME="mscg-1.7.3.1.tar.gz" LATTE_FILENAME="latte-1.2.2.tar.gz" PACELIB_FILENAME="pacelib-2021.4.9.tar.gz" diff --git a/tools/offline/scripts/update_downloads.sh b/tools/offline/scripts/update_downloads.sh new file mode 100755 index 0000000000..247b92e562 --- /dev/null +++ b/tools/offline/scripts/update_downloads.sh @@ -0,0 +1,25 @@ +#!/bin/bash +#helper script to update URLs from CMake folder + +CMAKE_FOLDER=../../../cmake + +function extract_setting() +{ + export $1=$(grep -Rh "set($1" ../../../cmake/ | cut -d\" -f2) +} + +function update_setting() +{ + echo Setting $1 to $2 + sed -i "/^$1=/c$1=\"$2\"" init_http_cache.sh +} + + +URLS=$(grep -Rh "_URL=" init_http_cache.sh | grep -v ^LAMMPS | grep -v SCAFACOS_FIX | cut -d= -f1) + +# update URLs by grabbing the latest ones from cmake files +for URL in $URLS +do + extract_setting "$URL" + update_setting "$URL" ${!URL} +done diff --git a/tools/reax/Cutoff.dic b/tools/reax/Cutoff.dic deleted file mode 100644 index 7c52b74468..0000000000 --- a/tools/reax/Cutoff.dic +++ /dev/null @@ -1,14 +0,0 @@ -# Interesting name. This file contains -# the bond-order cut off for each -# pair of ReaxFF elements -C N 0.3 -C C 0.55 -C O 0.65 -C H 0.4 -O O 0.65 -N O 0.40 -O H 0.4 -H H 0.55 -H N 0.55 -N N 0.55 -# diff --git a/tools/reax/README.txt b/tools/reax/README.txt deleted file mode 100644 index 3c9fe4506b..0000000000 --- a/tools/reax/README.txt +++ /dev/null @@ -1,10 +0,0 @@ -=== ReaxFF tools === -=============================== - -The programs in this folder can be used to analyze the -output of simulations using the ReaxFF potentials; - -reaxc_bond.pl: reads the bonding information in the - .trj file produced by pair_style reax/c and - outputs molecule counts for each frame. - diff --git a/tools/reax/reaxc_bond.pl b/tools/reax/reaxc_bond.pl deleted file mode 100755 index cc0fd8f238..0000000000 --- a/tools/reax/reaxc_bond.pl +++ /dev/null @@ -1,152 +0,0 @@ -#!/usr/bin/perl -use Getopt::Long; -Getopt::Long::Configure ('bundling'); - -################################################################# -# # -# This script is designed to take the bond information from a # -# Lammps/reaxc *.trj file and output a molecular fraction file # -# for each frame. # -# # -# written by Mike Russo, PSU # -# modified by Aidan Thompson, 5/12/2011 # -# # -# The required .trj file is generated by running LAMMPS # -# with pair_style reax/c and the following settings in # -# the corresponding reax/c control file # -# write_freq 25 ! write trajectory after so many steps -# traj_compress 0 ! 0: no compression 1: uses zlib to compress trajectory output -# traj_title TATB ! (no white spaces) -# atom_info 0 ! 0: no atom info, 1: print basic atom info in the trajectory file -# atom_forces 0 ! 0: basic atom format, 1: print force on each atom in the trajectory file -# atom_velocities 0 ! 0: basic atom format, 1: print the velocity of each atom in the trajectory file -# bond_info 1 ! 0: do not print bonds, 1: print bonds in the trajectory file -# angle_info 0 ! 0: do not print angles, 1: print angles in the trajectory file -# # -################################################################# - -################################################################# -# Setting up some default variables, and options for the user # -# to input. # -################################################################# -$in_file = "bonds.trj"; -@test = qw(C H O N); -GetOptions ('f|file=s' => \$in_file, 'a|atoms=s' => \@atoms, 'h|help' => \$help); -if($help) { - print "Options for this program:\n-f --file for input file default= bonds.trj\n-a --atoms atom types (in correct order and input separately) default= @test\n"; - exit; -} -open INPUT, "<$in_file" or die "Cannot open $in_file: $!"; -open OUTPUT, ">frac.dat" or die "Cannot open output file: $!"; - -if(@atoms) { - @test = @atoms; -} - -print "Input for this run:\n Input file = $in_file\n Atom types = @test\n"; -################################################################# - -################################################################# -# Main loop of the script. Goes through each frames bond list. # -################################################################# -$i = 0; -$section = 0; -$at_count = -1; -while() { - if(/chars_to_skip_section/) { - $section++; - &bonds if($section > 2); - next; - } - next if($section <= 0); #skipping the header section - next if(/\s*[A-Za-z]/); #skip text lines - - split; - if ($section == 1) { - $q = $_[0]; - $temp = $_[1]; - $q--; - $at_type[$q] = $temp; - next; - } - - $_[0]--; - $_[1]--; -# Add i-j and j-i entries - push @{$list[$_[0]]}, $_[1]; - push @{$list[$_[1]]}, $_[0]; - $at_count++ if($section == 2); -} -$section++; -&bonds; -close(INPUT); -################################################################# - -################################################################# -# Subroutine bonds: Uses the bond information to generate a # -# count for each species, put them into molecules, and then # -# count the number of each molecule type. # -################################################################# -sub bonds { - $flag = (); - $k = 0; - for(0..$#list) { - if($flag[$_] == 0) { - push @{$full_list[$k]}, $_; - foreach $atom (@{$full_list[$k]}) { - for($o = 0; $o <= $#{$list[$atom]}; $o++) { - unless(grep /^$list[$atom][$o]$/, @{$full_list[$k]}) { - push @{$full_list[$k]}, $list[$atom][$o]; - $flag[$list[$atom][$o]] = 1; - } - } - } - } else { - next; - } - $k++; - } - -### Output section ### - $frame = $section - 2; - open OUTPUT2, ">temp_$frame.dat" or die "Cannot open temp file: $!"; - print OUTPUT2 "Frame # $frame\n"; - for($m = 0; $m < $k; $m++) { #cycle through each molecule - foreach $atom ((@{$full_list[$m]})) { #for each atom in this molecule - ${"$test[$at_type[$atom]]"} += 1; #Create variable named C,H,O, etc and set it to count - } - print OUTPUT2 "Mol $m = "; - foreach $atom (@test) { - print OUTPUT2 "$atom${$atom}" if(${$atom} > 0); - } - print OUTPUT2 "\n"; - for($r = 0; $r <= $#test; $r++) { - ${"$test[$r]"} = 0; - } - } - - close (OUTPUT2); #close the temp file as output - open INPUT3, ") { - next if(/Frame/); - split; - push @mol_list, $_[3] unless(grep /^$_[3]$/, @mol_list); - ${"$_[3]"}++; - } - print OUTPUT "Frame # $frame\n"; - foreach $mol (@mol_list) { - printf OUTPUT "%4d %s\n", ${"$mol"}, $mol; - ${"$mol"} = 0; - } - @mol_list = (); -### - -### Cleanup between frames ### - for(0..$at_count) { - @{$full_list[$_]} = (); - @{$list[$_]} = (); - } -### -} -################################################################# - diff --git a/unittest/commands/test_groups.cpp b/unittest/commands/test_groups.cpp index 51bbf63228..f938de3467 100644 --- a/unittest/commands/test_groups.cpp +++ b/unittest/commands/test_groups.cpp @@ -245,7 +245,7 @@ TEST_F(GroupTest, Molecular) ASSERT_EQ(group->count(group->find("three")), 15); ASSERT_DOUBLE_EQ(group->mass(group->find("half")), 40); ASSERT_DOUBLE_EQ(group->mass(group->find("half"), domain->find_region("top")), 10); - ASSERT_DOUBLE_EQ(group->charge(group->find("top")), 0); + ASSERT_NEAR(group->charge(group->find("top")), 0,1.0e-14); ASSERT_DOUBLE_EQ(group->charge(group->find("right"), domain->find_region("top")), 0); TEST_FAILURE(".*ERROR: Illegal group command.*", command("group three include xxx");); diff --git a/unittest/force-styles/test_pair_style.cpp b/unittest/force-styles/test_pair_style.cpp index b0221cf56e..23858f93b9 100644 --- a/unittest/force-styles/test_pair_style.cpp +++ b/unittest/force-styles/test_pair_style.cpp @@ -524,8 +524,7 @@ TEST(PairStyle, plain) if (print_stats) std::cerr << "restart_energy stats:" << stats << std::endl; // pair style rann does not support pair_modify nofdotr - // temporarily disable testing pair style reax/c until we merge the other fixes - if ((test_config.pair_style != "rann") && !(test_config.pair_style.find("reax") != std::string::npos)) { + if (test_config.pair_style != "rann") { if (!verbose) ::testing::internal::CaptureStdout(); restart_lammps(lmp, test_config, true); if (!verbose) ::testing::internal::GetCapturedStdout(); @@ -1297,21 +1296,6 @@ TEST(PairStyle, single) GTEST_SKIP(); } - // The single function in EAM is different from what we assume - // here, therefore we have to skip testing those pair styles. - // Pair styles colloid and yukawa/colloid are also not compatible with this single tester - if ((test_config.pair_style.substr(0, 7) == "colloid") || - (test_config.pair_style.substr(0, 14) == "yukawa/colloid") || - (test_config.pair_style.substr(0, 3) == "dpd") || - (test_config.pair_style.substr(0, 3) == "eam") || - ((test_config.pair_style.substr(0, 6) == "hybrid") && - (test_config.pair_style.find("eam") != std::string::npos))) { - if (!verbose) ::testing::internal::CaptureStdout(); - cleanup_lammps(lmp, test_config); - if (!verbose) ::testing::internal::GetCapturedStdout(); - GTEST_SKIP(); - } - // now start over if (!verbose) ::testing::internal::CaptureStdout(); diff --git a/unittest/force-styles/tests/atomic-pair-buck_coul_cut_qeq_point.yaml b/unittest/force-styles/tests/atomic-pair-buck_coul_cut_qeq_point.yaml new file mode 100644 index 0000000000..d3e6b38980 --- /dev/null +++ b/unittest/force-styles/tests/atomic-pair-buck_coul_cut_qeq_point.yaml @@ -0,0 +1,175 @@ +--- +lammps_version: 8 Apr 2021 +date_generated: Tue Apr 20 14:47:51 2021 +epsilon: 7.5e-13 +skip_tests: intel single +prerequisites: ! | + pair buck/coul/cut + fix qeq/point +pre_commands: ! | + echo screen + variable newton_pair delete + variable newton_pair index on + atom_modify map array + units metal + atom_style charge + lattice diamond 3.77 + region box block 0 2 0 2 0 2 + create_box 2 box + create_atoms 1 box + displace_atoms all random 0.1 0.1 0.1 623426 + mass 1 28.0 + mass 2 16.0 + set type 1 type/fraction 2 0.666667 998877 + set type 1 charge 0.8 + set type 2 charge 0.4 + velocity all create 100 4534624 loop geom +post_commands: ! | + fix qeq all qeq/point 1 6.0 1.0e-20 20 ${input_dir}/param.qeq2 warn no +input_file: in.empty +pair_style: buck/coul/cut 6.0 +pair_coeff: ! | + 1 1 0.0 0.1 00 + 1 2 18003.0 0.2052124 133.5381 + 2 2 1388.77 0.3623188 175.0 +extract: ! 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-5.1524925258885060e+02 -2.9923087564684147e+02 + 62 -2.7864227120115106e+00 1.2259886975143148e+01 5.9379812236948695e+00 + 63 -7.9097586153187249e+00 -3.2603634511507762e+00 1.0417329010466950e+01 + 64 2.5990005859488274e+01 3.2517151166598666e+01 -1.6862446054183820e+01 +... diff --git a/unittest/force-styles/tests/atomic-pair-buck_coul_cut_qeq_shielded.yaml b/unittest/force-styles/tests/atomic-pair-buck_coul_cut_qeq_shielded.yaml new file mode 100644 index 0000000000..2a80c30144 --- /dev/null +++ b/unittest/force-styles/tests/atomic-pair-buck_coul_cut_qeq_shielded.yaml @@ -0,0 +1,175 @@ +--- +lammps_version: 8 Apr 2021 +date_generated: Tue Apr 20 14:48:00 2021 +epsilon: 7.5e-13 +skip_tests: intel single +prerequisites: ! | + pair buck/coul/cut + fix qeq/shielded +pre_commands: ! | + echo screen + variable newton_pair delete + variable newton_pair index on + atom_modify map array + units metal + atom_style charge + lattice diamond 3.77 + region box block 0 2 0 2 0 2 + create_box 2 box + create_atoms 1 box + displace_atoms all random 0.1 0.1 0.1 623426 + mass 1 28.0 + mass 2 16.0 + set type 1 type/fraction 2 0.666667 998877 + set type 1 charge 0.8 + set type 2 charge 0.4 + velocity all create 100 4534624 loop geom +post_commands: ! | + fix qeq all qeq/shielded 1 6.0 1.0e-20 20 ${input_dir}/param.qeq2 warn no +input_file: in.empty +pair_style: buck/coul/cut 6.0 +pair_coeff: ! | + 1 1 0.0 0.1 00 + 1 2 18003.0 0.2052124 133.5381 + 2 2 1388.77 0.3623188 175.0 +extract: ! 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-5.1546658556632860e+02 -2.9975983407554941e+02 + 62 -3.2501332686207283e+00 1.1879860248088384e+01 6.2378391727747093e+00 + 63 -7.6393918044176985e+00 -2.9843682141469259e+00 1.0819122718511684e+01 + 64 2.5665406780155877e+01 3.2294883947912929e+01 -1.6760878883557520e+01 +... diff --git a/unittest/force-styles/tests/atomic-pair-colloid.yaml b/unittest/force-styles/tests/atomic-pair-colloid.yaml index 537ac447b5..b666021c91 100644 --- a/unittest/force-styles/tests/atomic-pair-colloid.yaml +++ b/unittest/force-styles/tests/atomic-pair-colloid.yaml @@ -2,6 +2,7 @@ lammps_version: 10 Feb 2021 date_generated: Fri Feb 26 23:08:59 2021 epsilon: 5e-14 +skip_tests: single prerequisites: ! | pair colloid pre_commands: ! | diff --git a/unittest/force-styles/tests/atomic-pair-colloid_multi.yaml b/unittest/force-styles/tests/atomic-pair-colloid_multi.yaml index 025a7faa05..d224977a3e 100644 --- a/unittest/force-styles/tests/atomic-pair-colloid_multi.yaml +++ b/unittest/force-styles/tests/atomic-pair-colloid_multi.yaml @@ -2,6 +2,7 @@ lammps_version: 10 Feb 2021 date_generated: Fri Feb 26 23:08:59 2021 epsilon: 5e-14 +skip_tests: single prerequisites: ! | pair colloid pre_commands: ! | diff --git a/unittest/force-styles/tests/atomic-pair-colloid_multi_tri.yaml b/unittest/force-styles/tests/atomic-pair-colloid_multi_tri.yaml index 9ead662a06..fa52a37ce7 100644 --- a/unittest/force-styles/tests/atomic-pair-colloid_multi_tri.yaml +++ b/unittest/force-styles/tests/atomic-pair-colloid_multi_tri.yaml @@ -2,6 +2,7 @@ lammps_version: 10 Feb 2021 date_generated: Fri Feb 26 23:08:59 2021 epsilon: 5e-13 +skip_tests: single prerequisites: ! | pair colloid pre_commands: ! | diff --git a/unittest/force-styles/tests/atomic-pair-colloid_tiled.yaml b/unittest/force-styles/tests/atomic-pair-colloid_tiled.yaml index be3ba744d0..62e85584e7 100644 --- a/unittest/force-styles/tests/atomic-pair-colloid_tiled.yaml +++ b/unittest/force-styles/tests/atomic-pair-colloid_tiled.yaml @@ -2,6 +2,7 @@ lammps_version: 10 Feb 2021 date_generated: Fri Feb 26 23:08:59 2021 epsilon: 5e-14 +skip_tests: single prerequisites: ! | pair colloid pre_commands: ! | diff --git a/unittest/force-styles/tests/atomic-pair-colloid_tiled_tri.yaml b/unittest/force-styles/tests/atomic-pair-colloid_tiled_tri.yaml index cd6c7595e8..b3f0b7a06d 100644 --- a/unittest/force-styles/tests/atomic-pair-colloid_tiled_tri.yaml +++ b/unittest/force-styles/tests/atomic-pair-colloid_tiled_tri.yaml @@ -2,6 +2,7 @@ lammps_version: 10 Feb 2021 date_generated: Fri Feb 26 23:08:59 2021 epsilon: 5e-13 +skip_tests: single prerequisites: ! | pair colloid pre_commands: ! | diff --git a/unittest/force-styles/tests/atomic-pair-eam.yaml b/unittest/force-styles/tests/atomic-pair-eam.yaml index c606813d56..9c8c3ba8cd 100644 --- a/unittest/force-styles/tests/atomic-pair-eam.yaml +++ b/unittest/force-styles/tests/atomic-pair-eam.yaml @@ -2,6 +2,7 @@ lammps_version: 10 Feb 2021 date_generated: Fri Feb 26 23:09:00 2021 epsilon: 6e-12 +skip_tests: single prerequisites: ! | pair eam pre_commands: ! | diff --git a/unittest/force-styles/tests/atomic-pair-eam_alloy.yaml b/unittest/force-styles/tests/atomic-pair-eam_alloy.yaml index 072a0a97c0..5ec5bef372 100644 --- a/unittest/force-styles/tests/atomic-pair-eam_alloy.yaml +++ b/unittest/force-styles/tests/atomic-pair-eam_alloy.yaml @@ -2,6 +2,7 @@ lammps_version: 10 Feb 2021 date_generated: Fri Feb 26 23:09:00 2021 epsilon: 5e-12 +skip_tests: single prerequisites: ! | pair eam/alloy pre_commands: ! "" diff --git a/unittest/force-styles/tests/atomic-pair-eam_alloy_real.yaml b/unittest/force-styles/tests/atomic-pair-eam_alloy_real.yaml index 033c341f08..bff08e048b 100644 --- a/unittest/force-styles/tests/atomic-pair-eam_alloy_real.yaml +++ b/unittest/force-styles/tests/atomic-pair-eam_alloy_real.yaml @@ -2,6 +2,7 @@ lammps_version: 10 Feb 2021 date_generated: Fri Feb 26 23:09:00 2021 epsilon: 7.5e-12 +skip_tests: single prerequisites: ! | pair eam/alloy pre_commands: ! | diff --git a/unittest/force-styles/tests/atomic-pair-eam_cd.yaml b/unittest/force-styles/tests/atomic-pair-eam_cd.yaml index bda14a9e5a..915253dce7 100644 --- a/unittest/force-styles/tests/atomic-pair-eam_cd.yaml +++ b/unittest/force-styles/tests/atomic-pair-eam_cd.yaml @@ -2,6 +2,7 @@ lammps_version: 10 Feb 2021 date_generated: Fri Feb 26 23:09:00 2021 epsilon: 5e-12 +skip_tests: single prerequisites: ! | pair eam/cd pre_commands: ! "" diff --git a/unittest/force-styles/tests/atomic-pair-eam_cd_old.yaml b/unittest/force-styles/tests/atomic-pair-eam_cd_old.yaml index 4f6891bae6..a7fa727b7f 100644 --- a/unittest/force-styles/tests/atomic-pair-eam_cd_old.yaml +++ b/unittest/force-styles/tests/atomic-pair-eam_cd_old.yaml @@ -2,6 +2,7 @@ lammps_version: 10 Feb 2021 date_generated: Fri Feb 26 23:09:00 2021 epsilon: 5e-12 +skip_tests: single prerequisites: ! | pair eam/cd/old pre_commands: ! "" diff --git a/unittest/force-styles/tests/atomic-pair-eam_cd_real.yaml b/unittest/force-styles/tests/atomic-pair-eam_cd_real.yaml index e2ac5f0cae..abe25cff95 100644 --- a/unittest/force-styles/tests/atomic-pair-eam_cd_real.yaml +++ b/unittest/force-styles/tests/atomic-pair-eam_cd_real.yaml @@ -2,6 +2,7 @@ lammps_version: 10 Feb 2021 date_generated: Fri Feb 26 23:09:00 2021 epsilon: 5e-12 +skip_tests: single prerequisites: ! | pair eam/cd pre_commands: ! | diff --git a/unittest/force-styles/tests/atomic-pair-eam_fs.yaml b/unittest/force-styles/tests/atomic-pair-eam_fs.yaml index 89ad740424..58c533d7ec 100644 --- a/unittest/force-styles/tests/atomic-pair-eam_fs.yaml +++ b/unittest/force-styles/tests/atomic-pair-eam_fs.yaml @@ -2,6 +2,7 @@ lammps_version: 10 Feb 2021 date_generated: Fri Feb 26 23:09:01 2021 epsilon: 5e-12 +skip_tests: single prerequisites: ! | pair eam/fs pre_commands: ! "" diff --git a/unittest/force-styles/tests/atomic-pair-eam_fs_real.yaml b/unittest/force-styles/tests/atomic-pair-eam_fs_real.yaml index bf7f4f338b..f7739ee824 100644 --- a/unittest/force-styles/tests/atomic-pair-eam_fs_real.yaml +++ b/unittest/force-styles/tests/atomic-pair-eam_fs_real.yaml @@ -2,6 +2,7 @@ lammps_version: 10 Feb 2021 date_generated: Fri Feb 26 23:09:01 2021 epsilon: 7.5e-12 +skip_tests: single prerequisites: ! | pair eam/fs pre_commands: ! | diff --git a/unittest/force-styles/tests/atomic-pair-eam_he.yaml b/unittest/force-styles/tests/atomic-pair-eam_he.yaml index 001301fe1a..f2bf098b2f 100644 --- a/unittest/force-styles/tests/atomic-pair-eam_he.yaml +++ b/unittest/force-styles/tests/atomic-pair-eam_he.yaml @@ -2,6 +2,7 @@ lammps_version: 10 Feb 2021 date_generated: Fri Feb 26 23:09:01 2021 epsilon: 5e-12 +skip_tests: single prerequisites: ! | pair eam/he pre_commands: ! "" diff --git a/unittest/force-styles/tests/atomic-pair-eam_he_real.yaml b/unittest/force-styles/tests/atomic-pair-eam_he_real.yaml index 236b9538a7..b2b198486e 100644 --- a/unittest/force-styles/tests/atomic-pair-eam_he_real.yaml +++ b/unittest/force-styles/tests/atomic-pair-eam_he_real.yaml @@ -2,6 +2,7 @@ lammps_version: 10 Feb 2021 date_generated: Fri Feb 26 23:09:02 2021 epsilon: 7.5e-12 +skip_tests: single prerequisites: ! | pair eam/he pre_commands: ! | diff --git a/unittest/force-styles/tests/atomic-pair-eam_real.yaml b/unittest/force-styles/tests/atomic-pair-eam_real.yaml index 89e7c1ce0b..4d95f04edc 100644 --- a/unittest/force-styles/tests/atomic-pair-eam_real.yaml +++ b/unittest/force-styles/tests/atomic-pair-eam_real.yaml @@ -2,6 +2,7 @@ lammps_version: 10 Feb 2021 date_generated: Fri Feb 26 23:09:02 2021 epsilon: 5e-12 +skip_tests: single prerequisites: ! | pair eam pre_commands: ! | diff --git a/unittest/force-styles/tests/atomic-pair-hybrid-eam.yaml b/unittest/force-styles/tests/atomic-pair-hybrid-eam.yaml index 4c8e040200..737b054dd0 100644 --- a/unittest/force-styles/tests/atomic-pair-hybrid-eam.yaml +++ b/unittest/force-styles/tests/atomic-pair-hybrid-eam.yaml @@ -2,6 +2,7 @@ lammps_version: 8 Apr 2021 date_generated: Mon Apr 19 08:49:08 2021 epsilon: 1e-11 +skip_tests: single prerequisites: ! | pair eam/fs pre_commands: ! "" diff --git a/unittest/force-styles/tests/atomic-pair-hybrid-eam_fs.yaml b/unittest/force-styles/tests/atomic-pair-hybrid-eam_fs.yaml index be3889de90..d45dc9190e 100644 --- a/unittest/force-styles/tests/atomic-pair-hybrid-eam_fs.yaml +++ b/unittest/force-styles/tests/atomic-pair-hybrid-eam_fs.yaml @@ -2,6 +2,7 @@ lammps_version: 8 Apr 2021 date_generated: Mon Apr 19 08:49:08 2021 epsilon: 5e-12 +skip_tests: single prerequisites: ! | pair eam/fs pre_commands: ! "" diff --git a/unittest/force-styles/tests/atomic-pair-reax_c.yaml b/unittest/force-styles/tests/atomic-pair-reax_c.yaml index ed0908beae..c4d41a2f2a 100644 --- a/unittest/force-styles/tests/atomic-pair-reax_c.yaml +++ b/unittest/force-styles/tests/atomic-pair-reax_c.yaml @@ -1,11 +1,10 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:24 202 -epsilon: 5e-11 -skip_tests: omp +lammps_version: 2 Jul 2021 +date_generated: Wed Jul 21 15:49:45 2021 +epsilon: 1e-11 prerequisites: ! | - pair reax/c - fix qeq/reax + pair reaxff + fix qeq/reaxff pre_commands: ! | echo screen variable newton_pair delete @@ -15,159 +14,162 @@ pre_commands: ! | atom_style charge lattice diamond 3.77 region box block 0 2 0 2 0 2 - create_box 2 box + create_box 3 box create_atoms 1 box displace_atoms all random 0.1 0.1 0.1 623426 - mass 1 12.0 - mass 2 13.0 + mass 1 1.0 + mass 2 12.0 + mass 3 16.0 set type 1 type/fraction 2 0.5 998877 - set type 1 charge 0.01 - set type 2 charge -0.01 + set type 2 type/fraction 3 0.5 887766 + set type 1 charge 0.00 + set type 2 charge 0.01 + set type 3 charge -0.01 velocity all create 100 4534624 loop geom post_commands: ! | - fix qeq all qeq/reax 1 0.0 8.0 1.0e-12 reax/c + fix qeq all qeq/reaxff 1 0.0 8.0 1.0e-20 reaxff input_file: in.empty -pair_style: reax/c NULL checkqeq yes +pair_style: reaxff NULL checkqeq yes pair_coeff: ! | - * * ffield.reax.mattsson C O + * * ffield.reax.mattsson H C O extract: ! 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-2.7563844572724129e+01 -6.7426705471926915e+00 -1.8442803060445037e+01 + 59 -6.6637290503389465e+01 1.0613630918459928e+02 8.7741455199772943e+01 + 60 -1.7749706497437348e+01 6.3756413885635929e+01 -1.5086911682892702e+02 + 61 -3.3559889608749927e+01 -1.0076809277084796e+02 -7.4536003122046253e+01 + 62 1.5883833834736409e+01 -5.8439916924703361e+00 2.8393403991146915e+01 + 63 1.3294237052896716e+02 -1.2724619636183061e+02 -6.4882384014219113e+01 + 64 1.0738250214938944e+02 1.2062290362868877e+02 7.4541927445529197e+01 ... diff --git a/unittest/force-styles/tests/atomic-pair-reax_c_lgvdw.yaml b/unittest/force-styles/tests/atomic-pair-reax_c_lgvdw.yaml index bf71811de9..c766c242f9 100644 --- a/unittest/force-styles/tests/atomic-pair-reax_c_lgvdw.yaml +++ b/unittest/force-styles/tests/atomic-pair-reax_c_lgvdw.yaml @@ -1,11 +1,10 @@ --- -lammps_version: 10 Feb 2021 -date_generated: Fri Feb 26 23:09:06 2021 -epsilon: 2e-10 -skip_tests: omp +lammps_version: 2 Jul 2021 +date_generated: Wed Jul 21 15:49:47 2021 +epsilon: 1e-12 prerequisites: ! | - pair reax/c - fix qeq/reax + pair reaxff + fix qeq/reaxff pre_commands: ! | echo screen variable newton_pair delete @@ -15,159 +14,162 @@ pre_commands: ! | atom_style charge lattice diamond 3.77 region box block 0 2 0 2 0 2 - create_box 2 box + create_box 3 box create_atoms 1 box displace_atoms all random 0.1 0.1 0.1 623426 - mass 1 12.0 - mass 2 13.0 + mass 1 1.0 + mass 2 12.0 + mass 3 16.0 set type 1 type/fraction 2 0.5 998877 - set type 1 charge 0.01 - set type 2 charge -0.01 + set type 2 type/fraction 3 0.5 887766 + set type 1 charge 0.00 + set type 2 charge 0.01 + set type 3 charge -0.01 velocity all create 100 4534624 loop geom post_commands: ! | - fix qeq all qeq/reax 1 0.0 8.0 1.0e-12 reax/c + fix qeq all qeq/reaxff 1 0.0 8.0 1.0e-20 reaxff input_file: in.empty -pair_style: reax/c NULL checkqeq yes lgvdw yes safezone 1.6 +pair_style: reaxff NULL checkqeq yes lgvdw yes safezone 1.6 pair_coeff: ! | - * * ffield.reax.lg C O + * * ffield.reax.lg H C O extract: ! "" natoms: 64 -init_vdwl: -3780.05455778888 -init_coul: -279.915673357255 +init_vdwl: -2454.3149508399256 +init_coul: -344.1380904917976 init_stress: ! |2- - 3.6448951295886809e+03 3.7339747706707872e+03 3.9381618834038791e+03 -8.8619786783545931e+02 2.5350870087071300e+02 -5.2815321737906061e+02 + 4.8195587070292022e+03 4.4865954368949333e+03 3.2679588293062807e+03 -1.8469678134590695e+03 7.6556385424846383e+02 -4.9517278307742527e+02 init_forces: ! |2 - 1 -1.4572029645683264e+02 -2.2140279106291507e+02 -1.4808209307797372e+02 - 2 -1.7648559093934148e+02 -1.0146253457806542e+02 -1.7990394625657274e+01 - 3 -2.0615681734642330e+01 -4.0343795757803508e+02 -3.8603528931018054e+01 - 4 2.6614805335034998e+02 4.0003808276416684e+01 1.4690013778960667e+02 - 5 9.7835379063416177e+00 4.3883349405662791e+01 4.9796878717762787e+01 - 6 -2.6938292077229727e+02 3.3510334278335421e+00 2.2965715764113384e+02 - 7 3.2574907048037380e+02 -1.7976941537341810e+02 2.2179461677416583e+02 - 8 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-5.2071132643271164e+02 2.1045883047165898e+02 1.7082619476821390e+02 + 60 -7.8658294909200450e+01 -2.3007149625533501e+01 -1.2454738729229325e+02 + 61 -3.9624794908666537e+01 -5.5169201638846069e+01 -4.0777145486525072e+01 + 62 -1.8741606623350247e+01 -1.3845552517299250e+01 2.2601936169388566e+00 + 63 6.5142845574860644e+01 7.0992677773634597e+01 -8.4109461087571191e+01 + 64 4.0079794681812906e+01 9.6475030340595453e+01 9.1215541718322228e+01 ... diff --git a/unittest/force-styles/tests/atomic-pair-reax_c_noqeq.yaml b/unittest/force-styles/tests/atomic-pair-reax_c_noqeq.yaml index 8f4b8b81c3..de9527d99e 100644 --- a/unittest/force-styles/tests/atomic-pair-reax_c_noqeq.yaml +++ b/unittest/force-styles/tests/atomic-pair-reax_c_noqeq.yaml @@ -1,10 +1,9 @@ --- -lammps_version: 10 Feb 2021 -date_generated: Fri Feb 26 23:09:08 2021 +lammps_version: 2 Jul 2021 +date_generated: Wed Jul 21 15:49:48 2021 epsilon: 5e-13 -skip_tests: omp prerequisites: ! | - pair reax/c + pair reaxff pre_commands: ! | echo screen variable newton_pair delete @@ -25,147 +24,147 @@ pre_commands: ! | velocity all create 100 4534624 loop geom post_commands: ! "" input_file: in.empty -pair_style: reax/c NULL checkqeq no +pair_style: reaxff NULL checkqeq no pair_coeff: ! | * * ffield.reax.mattsson C C extract: ! "" natoms: 64 -init_vdwl: -8975.38106346063 -init_coul: 0.592852986871656 +init_vdwl: -8975.381063460629 +init_coul: 0.5928529868716559 init_stress: ! |- - -1.1526162173764681e+03 -4.6218014500723507e+02 3.1954383274884901e+02 -2.2197591028227616e+03 3.4480244373669785e+02 -1.2644452447488200e+03 + -1.1526162173764687e+03 -4.6218014500723211e+02 3.1954383274884714e+02 -2.2197591028227603e+03 3.4480244373669649e+02 -1.2644452447488172e+03 init_forces: ! |2 - 1 -2.0916057489019278e+02 -1.8819573882656792e+02 -2.2843342560290171e+02 - 2 -5.9711660034805291e+01 -1.3795294129596448e+02 -6.1450415050409106e+01 - 3 1.0924699545317881e+02 5.4683388561496884e+01 8.7122903226954129e+00 - 4 2.2394129214932286e+02 -1.2607110719575815e+02 5.6116628706921283e+01 - 5 2.1339173392425103e+01 2.3982132147793212e+02 -1.1311227256425612e+02 - 6 -2.3465218593173694e+02 8.7997863600775148e+01 7.1405034243397978e+01 - 7 1.7783507933620086e+02 3.8498185748852222e+01 -2.7669272643606155e+02 - 8 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atom_style charge + lattice diamond 3.77 + region box block 0 2 0 2 0 2 + create_box 3 box + create_atoms 1 box + displace_atoms all random 0.1 0.1 0.1 623426 + mass 1 1.0 + mass 2 12.0 + mass 3 16.0 + set type 1 type/fraction 2 0.5 998877 + set type 2 type/fraction 3 0.5 887766 + set type 1 charge 0.00 + set type 2 charge 0.01 + set type 3 charge -0.01 + velocity all create 100 4534624 loop geom +post_commands: ! | + fix qeq all qeq/reaxff 1 0.0 8.0 1.0e-20 reaxff +input_file: in.empty +pair_style: reaxff reaxff-1.control checkqeq yes +pair_coeff: ! | + * * ffield.reax.mattsson H C O +extract: ! 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-1.5162714312949211e+02 + 61 -3.5220536021452787e+01 -1.0209241739133054e+02 -7.4154706185261915e+01 + 62 1.5375483178245885e+01 -6.3263099051314251e+00 2.7512110875657893e+01 + 63 1.3464595988109866e+02 -1.2416936634154256e+02 -5.8957063242418101e+01 + 64 1.0701154605982798e+02 1.1895382951205715e+02 7.4449321163285845e+01 +... diff --git a/unittest/force-styles/tests/atomic-pair-yukawa_colloid.yaml b/unittest/force-styles/tests/atomic-pair-yukawa_colloid.yaml index 1c5c24832d..d807696e63 100644 --- a/unittest/force-styles/tests/atomic-pair-yukawa_colloid.yaml +++ b/unittest/force-styles/tests/atomic-pair-yukawa_colloid.yaml @@ -2,6 +2,7 @@ lammps_version: 10 Feb 2021 date_generated: Fri Feb 26 23:09:10 2021 epsilon: 2e-13 +skip_tests: single prerequisites: ! | atom sphere pair yukawa/colloid diff --git a/unittest/force-styles/tests/fix-timestep-adapt_pair.yaml b/unittest/force-styles/tests/fix-timestep-adapt_pair.yaml index 167f531b8e..58b25f6012 100644 --- a/unittest/force-styles/tests/fix-timestep-adapt_pair.yaml +++ b/unittest/force-styles/tests/fix-timestep-adapt_pair.yaml @@ -1,7 +1,7 @@ --- lammps_version: 10 Mar 2021 date_generated: Thu Mar 25 14:01:17 202 -epsilon: 1e-14 +epsilon: 2e-14 prerequisites: ! | atom full fix adapt diff --git a/unittest/force-styles/tests/manybody-pair-quip-sw.yaml b/unittest/force-styles/tests/manybody-pair-quip-sw.yaml new file mode 100644 index 0000000000..6e7b830f32 --- /dev/null +++ b/unittest/force-styles/tests/manybody-pair-quip-sw.yaml @@ -0,0 +1,156 @@ +--- +lammps_version: 2 Jul 2021 +date_generated: Tue Jul 20 18:41:14 2021 +epsilon: 1e-14 +skip_tests: +prerequisites: ! | + pair quip +pre_commands: ! | + variable newton_pair delete + if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on" +post_commands: ! "" +input_file: in.manybody +pair_style: quip +pair_coeff: ! | + * * SiGeH.sw.quip "IP SW" 14 14 14 14 32 32 32 1 +extract: ! "" +natoms: 64 +init_vdwl: -204.71229969499666 +init_coul: 0 +init_stress: ! |- + -1.9202136915068479e+01 -2.1732084236971119e+01 -1.5947889698407733e+01 -2.0344103901124697e+01 2.6514974031811064e+01 -8.5740563839910671e+00 +init_forces: ! |2 + 1 -3.1398120429968843e+00 1.1479118543272815e-01 4.4029232899434447e+00 + 2 -2.4013425984394781e+00 -8.0045142939468639e-01 -2.3304126374829930e+00 + 3 2.8996256403796674e+00 -1.4367350741481417e+00 -2.7262391153343639e+00 + 4 2.4496181147153306e-01 4.9891513507434784e+00 2.3504479592901077e+00 + 5 -2.3980857587673210e+00 -6.7622085666226261e-01 6.8137101893805146e-02 + 6 4.6821912920808051e-01 3.9951732507027984e+00 1.5643037182150081e+00 + 7 -9.4604203933551068e-01 -5.8149732646868713e-01 3.9506279698536275e+00 + 8 -7.5928262738478747e-02 -3.9501080618864370e-02 -4.2125043655097949e-03 + 9 -2.1807677683837654e+00 -5.5987007076050173e+00 -3.4054390475173557e-01 + 10 -2.2651521420567846e+00 3.1252890565499120e-01 -5.8457629698299574e+00 + 11 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1.9905487990567849e+00 -1.2683349197715923e+00 + 62 -5.0937221209269934e+00 4.4393733833011018e+00 -2.4028325802946653e+00 + 63 3.3681478188917127e+00 -6.0178613722621579e+00 7.8216064365312743e-01 + 64 5.9691266620979178e-02 8.6719828885410633e-02 -2.1702255262818841e+00 +... diff --git a/unittest/force-styles/tests/mol-pair-dpd.yaml b/unittest/force-styles/tests/mol-pair-dpd.yaml index 4964a74e2a..c3900a3bc6 100644 --- a/unittest/force-styles/tests/mol-pair-dpd.yaml +++ b/unittest/force-styles/tests/mol-pair-dpd.yaml @@ -2,7 +2,7 @@ lammps_version: 10 Feb 2021 date_generated: Fri Feb 26 23:08:44 2021 epsilon: 5e-14 -skip_tests: gpu intel +skip_tests: gpu intel single prerequisites: ! | atom full pair dpd diff --git a/unittest/force-styles/tests/mol-pair-dpd_tstat.yaml b/unittest/force-styles/tests/mol-pair-dpd_tstat.yaml index 0348c0d601..09d52366ba 100644 --- a/unittest/force-styles/tests/mol-pair-dpd_tstat.yaml +++ b/unittest/force-styles/tests/mol-pair-dpd_tstat.yaml @@ -2,7 +2,7 @@ lammps_version: 10 Feb 2021 date_generated: Fri Feb 26 23:08:44 2021 epsilon: 5e-14 -skip_tests: gpu intel +skip_tests: gpu intel single prerequisites: ! | atom full pair dpd/tstat diff --git a/unittest/force-styles/tests/param.qeq2 b/unittest/force-styles/tests/param.qeq2 new file mode 100644 index 0000000000..1d77b7d3a6 --- /dev/null +++ b/unittest/force-styles/tests/param.qeq2 @@ -0,0 +1,3 @@ +# UNITS: metal +1 0.00000 7.25028 0.01 0.772871 0.000000 +2 11.26882 15.37920 0.01 0.243072 0.000000 diff --git a/unittest/force-styles/tests/reaxff.control b/unittest/force-styles/tests/reaxff.control new file mode 100644 index 0000000000..ecf22940b7 --- /dev/null +++ b/unittest/force-styles/tests/reaxff.control @@ -0,0 +1,7 @@ +tabulate_long_range 10000 ! denotes the granularity of long range tabulation, 0 means no tabulation + +nbrhood_cutoff 4.5 ! near neighbors cutoff for bond calculations in A +hbond_cutoff 6.0 ! cutoff distance for hydrogen bond interactions +bond_graph_cutoff 0.3 ! bond strength cutoff for bond graphs +thb_cutoff 0.001 ! cutoff value for three body interactions +